Entering Link 1 = C:\G09W\l1.exe PID= 632. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\CONF4.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; --------------- Conformer4_321G --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.22173 0.12521 -1.28194 H 3.21269 0.06144 -1.68947 H 1.48135 0.59801 -1.90084 C 1.92962 -0.34668 -0.08856 H 2.69826 -0.81512 0.50283 C 0.55819 -0.30867 0.5394 H -0.14209 -0.86316 -0.07984 H 0.57831 -0.77893 1.51545 C 0.04555 1.14875 0.691 H 0.72184 1.69519 1.33775 H 0.0616 1.62839 -0.2842 C -1.35572 1.18355 1.24946 H -2.11408 0.73669 0.6288 C -1.6856 1.69305 2.41724 H -2.69745 1.68097 2.77524 H -0.95666 2.14629 3.06372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5088 estimate D2E/DX2 ! ! R6 R(6,7) 1.0869 estimate D2E/DX2 ! ! R7 R(6,8) 1.0836 estimate D2E/DX2 ! ! R8 R(6,9) 1.5524 estimate D2E/DX2 ! ! R9 R(9,10) 1.0836 estimate D2E/DX2 ! ! R10 R(9,11) 1.0869 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3306 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8615 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8077 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6984 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7558 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5377 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.6124 estimate D2E/DX2 ! ! A8 A(4,6,8) 110.3082 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3742 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6825 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7737 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.0017 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.0029 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.7718 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3762 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6831 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.3081 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.6104 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5348 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.7579 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6997 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8613 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8081 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3305 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.2205 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.1393 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9446 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 1.0258 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 60.4206 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 178.8248 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -60.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -118.5386 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -0.1344 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 121.0408 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -61.1508 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 56.0016 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 176.9121 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 177.9363 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -64.9113 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 55.9991 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.7843 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 177.9367 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -61.1528 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -63.8444 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 115.1446 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 174.9775 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -6.0334 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 56.5738 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -124.4371 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.1432 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.0104 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.1933 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9602 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221728 0.125215 -1.281935 2 1 0 3.212690 0.061439 -1.689471 3 1 0 1.481355 0.598007 -1.900839 4 6 0 1.929618 -0.346677 -0.088562 5 1 0 2.698261 -0.815118 0.502828 6 6 0 0.558194 -0.308666 0.539400 7 1 0 -0.142090 -0.863160 -0.079839 8 1 0 0.578310 -0.778932 1.515455 9 6 0 0.045547 1.148749 0.691004 10 1 0 0.721836 1.695194 1.337750 11 1 0 0.061600 1.628388 -0.284199 12 6 0 -1.355721 1.183551 1.249455 13 1 0 -2.114080 0.736690 0.628801 14 6 0 -1.685597 1.693048 2.417238 15 1 0 -2.697449 1.680974 2.775244 16 1 0 -0.956655 2.146292 3.063724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073386 0.000000 3 H 1.074582 1.824857 0.000000 4 C 1.316112 2.091827 2.092299 0.000000 5 H 2.072846 2.416436 3.042269 1.077029 0.000000 6 C 2.504568 3.485856 2.762073 1.508836 2.199481 7 H 2.830116 3.834103 2.843699 2.135136 2.899897 8 H 3.368040 4.232934 3.792429 2.141436 2.349662 9 C 3.110607 4.108491 3.013721 2.528586 3.305915 10 H 3.402538 4.247066 3.502734 2.768093 3.302274 11 H 2.814456 3.789391 2.385563 2.725554 3.679961 12 C 4.508454 5.546783 4.279745 3.863333 4.581146 13 H 4.777452 5.848489 4.398348 4.247327 5.057924 14 C 5.604389 6.597000 5.465756 4.848638 5.401302 15 H 6.563490 7.581973 6.364038 5.807108 6.364592 16 H 5.750794 6.657545 5.743515 4.947967 5.355982 6 7 8 9 10 6 C 0.000000 7 H 1.086885 0.000000 8 H 1.083622 1.752437 0.000000 9 C 1.552369 2.162679 2.163217 0.000000 10 H 2.163237 3.049770 2.484648 1.083628 0.000000 11 H 2.162661 2.508199 3.049743 1.086892 1.752454 12 C 2.528629 2.725610 2.768136 1.508851 2.141452 13 H 2.870855 2.636368 3.214379 2.199466 3.076322 14 C 3.545100 3.892558 3.471192 2.504597 2.638376 15 H 4.422316 4.599345 4.285884 3.485878 3.709191 16 H 3.833249 4.427449 3.648314 2.762119 2.449451 11 12 13 14 15 11 H 0.000000 12 C 2.135129 0.000000 13 H 2.522356 1.077035 0.000000 14 C 3.217863 1.316101 2.072855 0.000000 15 H 4.120111 2.091816 2.416446 1.073387 0.000000 16 H 3.537465 2.092294 3.042279 1.074583 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.671919 -0.564213 -0.040004 2 1 0 3.668413 -0.620841 -0.434909 3 1 0 2.309030 -1.440319 0.465444 4 6 0 1.933460 0.517400 -0.170167 5 1 0 2.331729 1.376932 -0.682590 6 6 0 0.534972 0.674721 0.373951 7 1 0 0.549314 0.562417 1.454923 8 1 0 0.153721 1.664226 0.150869 9 6 0 -0.427965 -0.385004 -0.225702 10 1 0 -0.473228 -0.252700 -1.300270 11 1 0 -0.023239 -1.374900 -0.031700 12 6 0 -1.808213 -0.275777 0.373976 13 1 0 -1.872972 -0.477938 1.429884 14 6 0 -2.891911 0.059272 -0.293454 15 1 0 -3.850281 0.135931 0.183841 16 1 0 -2.866062 0.268801 -1.347095 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9462636 1.4801022 1.4333986 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9034208449 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) = -231.689018464 A.U. after 11 cycles Convg = 0.8539D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17186 -11.17138 -11.16722 -11.16702 -11.15698 Alpha occ. eigenvalues -- -11.15690 -1.09965 -1.05268 -0.97290 -0.87175 Alpha occ. eigenvalues -- -0.75806 -0.74879 -0.66504 -0.63036 -0.61370 Alpha occ. eigenvalues -- -0.57754 -0.56113 -0.51817 -0.49668 -0.48868 Alpha occ. eigenvalues -- -0.46104 -0.36923 -0.35244 Alpha virt. eigenvalues -- 0.17540 0.19917 0.27345 0.28720 0.30478 Alpha virt. eigenvalues -- 0.31565 0.33222 0.36405 0.36560 0.38302 Alpha virt. eigenvalues -- 0.38904 0.40763 0.45034 0.51190 0.53162 Alpha virt. eigenvalues -- 0.58201 0.60477 0.85916 0.89984 0.92536 Alpha virt. eigenvalues -- 0.94406 0.98810 0.99110 1.01926 1.04350 Alpha virt. eigenvalues -- 1.07702 1.10566 1.11812 1.12333 1.13985 Alpha virt. eigenvalues -- 1.17982 1.19759 1.29798 1.32274 1.33629 Alpha virt. eigenvalues -- 1.35956 1.38312 1.38871 1.40525 1.42202 Alpha virt. eigenvalues -- 1.44948 1.46899 1.61996 1.64616 1.67688 Alpha virt. eigenvalues -- 1.76597 1.81670 1.99537 2.15417 2.22917 Alpha virt. eigenvalues -- 2.52369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213681 0.396801 0.400807 0.533396 -0.041510 -0.087137 2 H 0.396801 0.461413 -0.021643 -0.048790 -0.002252 0.002330 3 H 0.400807 -0.021643 0.470735 -0.056085 0.002235 -0.001769 4 C 0.533396 -0.048790 -0.056085 5.293437 0.404237 0.262214 5 H -0.041510 -0.002252 0.002235 0.404237 0.450201 -0.038211 6 C -0.087137 0.002330 -0.001769 0.262214 -0.038211 5.475328 7 H -0.001238 -0.000034 0.000625 -0.047050 0.001682 0.388119 8 H 0.002978 -0.000045 0.000029 -0.041258 -0.002522 0.386946 9 C -0.002093 0.000036 0.000649 -0.080622 0.002048 0.240261 10 H 0.001005 -0.000013 0.000023 -0.000027 0.000043 -0.043019 11 H 0.001643 -0.000010 0.001454 -0.001903 0.000034 -0.048302 12 C -0.000018 0.000001 -0.000017 0.005053 -0.000037 -0.084272 13 H 0.000005 0.000000 0.000000 -0.000055 0.000000 -0.000053 14 C -0.000001 0.000000 0.000000 -0.000056 0.000000 0.000933 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000051 7 8 9 10 11 12 1 C -0.001238 0.002978 -0.002093 0.001005 0.001643 -0.000018 2 H -0.000034 -0.000045 0.000036 -0.000013 -0.000010 0.000001 3 H 0.000625 0.000029 0.000649 0.000023 0.001454 -0.000017 4 C -0.047050 -0.041258 -0.080622 -0.000027 -0.001903 0.005053 5 H 0.001682 -0.002522 0.002048 0.000043 0.000034 -0.000037 6 C 0.388119 0.386946 0.240261 -0.043019 -0.048302 -0.084272 7 H 0.496798 -0.023543 -0.045833 0.002928 -0.001014 0.000387 8 H -0.023543 0.492675 -0.041920 -0.001376 0.003011 0.000099 9 C -0.045833 -0.041920 5.448679 0.391645 0.386416 0.265681 10 H 0.002928 -0.001376 0.391645 0.490361 -0.022340 -0.048084 11 H -0.001014 0.003011 0.386416 -0.022340 0.504623 -0.048266 12 C 0.000387 0.000099 0.265681 -0.048084 -0.048266 5.283221 13 H 0.001681 0.000177 -0.040305 0.002166 -0.000490 0.398008 14 C 0.000173 0.000870 -0.079216 0.001778 0.000986 0.543793 15 H 0.000000 -0.000009 0.002603 0.000055 -0.000061 -0.051311 16 H 0.000005 0.000054 -0.001895 0.002245 0.000058 -0.054802 13 14 15 16 1 C 0.000005 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000055 -0.000056 0.000001 -0.000001 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000053 0.000933 -0.000068 0.000051 7 H 0.001681 0.000173 0.000000 0.000005 8 H 0.000177 0.000870 -0.000009 0.000054 9 C -0.040305 -0.079216 0.002603 -0.001895 10 H 0.002166 0.001778 0.000055 0.002245 11 H -0.000490 0.000986 -0.000061 0.000058 12 C 0.398008 0.543793 -0.051311 -0.054802 13 H 0.460504 -0.040884 -0.002119 0.002317 14 C -0.040884 5.195406 0.396127 0.399823 15 H -0.002119 0.396127 0.466964 -0.021681 16 H 0.002317 0.399823 -0.021681 0.469046 Mulliken atomic charges: 1 1 C -0.418319 2 H 0.212206 3 H 0.202955 4 C -0.222491 5 H 0.224052 6 C -0.453350 7 H 0.226314 8 H 0.223835 9 C -0.446134 10 H 0.222612 11 H 0.224163 12 C -0.209438 13 H 0.219048 14 C -0.419732 15 H 0.209499 16 H 0.204779 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003158 4 C 0.001560 6 C -0.003201 9 C 0.000641 12 C 0.009611 14 C -0.005454 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 864.7539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0588 Y= 0.1320 Z= 0.0738 Tot= 0.1623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8706 YY= -39.3941 ZZ= -38.6748 XY= -0.8018 XZ= -0.9573 YZ= -1.7183 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1093 YY= -0.4143 ZZ= 0.3050 XY= -0.8018 XZ= -0.9573 YZ= -1.7183 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9891 YYY= 0.8756 ZZZ= 0.7292 XYY= 6.5750 XXY= 0.9176 XXZ= -4.1344 XZZ= -5.0940 YZZ= 0.3240 YYZ= 0.0606 XYZ= -0.6634 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.9365 YYYY= -118.0453 ZZZZ= -84.9285 XXXY= -18.7095 XXXZ= -23.2564 YYYX= -1.4605 YYYZ= -4.3541 ZZZX= 1.7309 ZZZY= -2.8068 XXYY= -193.5802 XXZZ= -181.0598 YYZZ= -36.3128 XXYZ= -8.2909 YYXZ= -1.0543 ZZXY= 0.7646 N-N= 2.149034208449D+02 E-N=-9.680222044555D+02 KE= 2.312957281823D+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 0.000493996 0.000104177 0.000271978 2 1 -0.000102539 0.000522990 0.000282187 3 1 0.000295173 -0.000663340 -0.001101554 4 6 0.005930185 -0.005136237 0.000453877 5 1 0.000885579 0.001261221 -0.001774631 6 6 -0.004951403 0.003523326 -0.002014279 7 1 0.000108593 -0.000399182 0.001276351 8 1 -0.000605926 0.000563241 -0.000807652 9 6 -0.001951320 0.000484927 0.001462148 10 1 -0.000106333 0.000467227 -0.000115595 11 1 0.000004158 -0.000870819 0.001555992 12 6 0.000371369 0.000185638 0.000371984 13 1 -0.000058210 -0.000016837 0.000018473 14 6 -0.000314096 -0.000113219 0.000043098 15 1 -0.000022003 0.000083301 0.000055156 16 1 0.000022778 0.000003587 0.000022466 ------------------------------------------------------------------- Cartesian Forces: Max 0.005930185 RMS 0.001606487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007695175 RMS 0.001435988 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 --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03199 0.03199 0.04202 Eigenvalues --- 0.04203 0.05446 0.05446 0.09099 0.09099 Eigenvalues --- 0.12679 0.12679 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27451 0.31466 0.31468 Eigenvalues --- 0.35174 0.35175 0.35560 0.35560 0.36355 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62910 0.62913 RFO step: Lambda=-1.04225900D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06071376 RMS(Int)= 0.00125687 Iteration 2 RMS(Cart)= 0.00173231 RMS(Int)= 0.00011643 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00011642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 -0.00023 0.00000 -0.00063 -0.00063 2.02777 R2 2.03067 0.00014 0.00000 0.00038 0.00038 2.03105 R3 2.48709 0.00064 0.00000 0.00101 0.00101 2.48810 R4 2.03529 -0.00089 0.00000 -0.00244 -0.00244 2.03285 R5 2.85129 0.00770 0.00000 0.02437 0.02437 2.87566 R6 2.05391 -0.00059 0.00000 -0.00168 -0.00168 2.05223 R7 2.04775 -0.00098 0.00000 -0.00276 -0.00276 2.04499 R8 2.93355 0.00122 0.00000 0.00443 0.00443 2.93799 R9 2.04776 0.00010 0.00000 0.00028 0.00028 2.04804 R10 2.05393 -0.00178 0.00000 -0.00505 -0.00505 2.04888 R11 2.85132 0.00019 0.00000 0.00061 0.00061 2.85193 R12 2.03530 0.00004 0.00000 0.00010 0.00010 2.03540 R13 2.48707 0.00018 0.00000 0.00028 0.00028 2.48735 R14 2.02841 0.00004 0.00000 0.00010 0.00010 2.02851 R15 2.03067 0.00003 0.00000 0.00008 0.00008 2.03075 A1 2.03035 -0.00062 0.00000 -0.00387 -0.00389 2.02646 A2 2.12688 -0.00055 0.00000 -0.00340 -0.00342 2.12347 A3 2.12595 0.00117 0.00000 0.00730 0.00729 2.13323 A4 2.08913 -0.00250 0.00000 -0.01481 -0.01486 2.07427 A5 2.17740 0.00071 0.00000 0.00327 0.00322 2.18062 A6 2.01651 0.00180 0.00000 0.01183 0.01178 2.02829 A7 1.91310 -0.00131 0.00000 0.00807 0.00752 1.92062 A8 1.92524 -0.00166 0.00000 -0.01336 -0.01312 1.91213 A9 1.94385 0.00589 0.00000 0.03075 0.03051 1.97436 A10 1.87941 0.00034 0.00000 -0.01252 -0.01250 1.86692 A11 1.89846 -0.00065 0.00000 0.00913 0.00862 1.90708 A12 1.90244 -0.00279 0.00000 -0.02333 -0.02317 1.87927 A13 1.90246 0.00040 0.00000 0.00348 0.00348 1.90594 A14 1.89843 -0.00019 0.00000 -0.00127 -0.00127 1.89716 A15 1.94388 0.00002 0.00000 0.00043 0.00043 1.94431 A16 1.87943 -0.00010 0.00000 -0.00156 -0.00156 1.87787 A17 1.92524 -0.00031 0.00000 -0.00243 -0.00243 1.92281 A18 1.91306 0.00018 0.00000 0.00130 0.00130 1.91436 A19 2.01646 -0.00012 0.00000 -0.00044 -0.00044 2.01602 A20 2.17744 0.00033 0.00000 0.00151 0.00151 2.17895 A21 2.08915 -0.00022 0.00000 -0.00107 -0.00107 2.08808 A22 2.12688 0.00011 0.00000 0.00066 0.00066 2.12754 A23 2.12595 -0.00005 0.00000 -0.00033 -0.00033 2.12562 A24 2.03035 -0.00005 0.00000 -0.00033 -0.00033 2.03002 D1 -0.00385 -0.00029 0.00000 -0.00488 -0.00496 -0.00880 D2 -3.12657 -0.00066 0.00000 -0.02403 -0.02395 3.13266 D3 3.14063 -0.00065 0.00000 -0.01572 -0.01580 3.12483 D4 0.01790 -0.00102 0.00000 -0.03487 -0.03479 -0.01689 D5 1.05454 0.00080 0.00000 -0.04203 -0.04186 1.01268 D6 3.12108 -0.00059 0.00000 -0.06053 -0.06046 3.06062 D7 -1.04720 -0.00131 0.00000 -0.07858 -0.07865 -1.12585 D8 -2.06889 0.00048 0.00000 -0.06021 -0.06015 -2.12903 D9 -0.00234 -0.00090 0.00000 -0.07871 -0.07875 -0.08110 D10 2.11256 -0.00162 0.00000 -0.09676 -0.09694 2.01563 D11 -1.06728 0.00069 0.00000 0.05491 0.05507 -1.01221 D12 0.97741 0.00069 0.00000 0.05428 0.05444 1.03185 D13 3.08770 0.00080 0.00000 0.05533 0.05549 -3.13999 D14 3.10557 -0.00096 0.00000 0.01946 0.01936 3.12493 D15 -1.13292 -0.00097 0.00000 0.01883 0.01872 -1.11419 D16 0.97737 -0.00085 0.00000 0.01988 0.01977 0.99714 D17 1.06089 0.00055 0.00000 0.04235 0.04230 1.10318 D18 3.10558 0.00055 0.00000 0.04172 0.04166 -3.13594 D19 -1.06732 0.00066 0.00000 0.04277 0.04271 -1.02461 D20 -1.11430 0.00013 0.00000 -0.00013 -0.00013 -1.11443 D21 2.00965 0.00013 0.00000 0.00000 0.00000 2.00965 D22 3.05393 -0.00018 0.00000 -0.00317 -0.00317 3.05077 D23 -0.10530 -0.00018 0.00000 -0.00304 -0.00304 -0.10834 D24 0.98740 0.00002 0.00000 -0.00058 -0.00058 0.98682 D25 -2.17184 0.00002 0.00000 -0.00045 -0.00045 -2.17229 D26 -3.12664 -0.00005 0.00000 -0.00147 -0.00147 -3.12810 D27 0.01763 -0.00001 0.00000 -0.00034 -0.00034 0.01729 D28 -0.00337 -0.00004 0.00000 -0.00132 -0.00132 -0.00470 D29 3.14090 -0.00001 0.00000 -0.00020 -0.00020 3.14070 Item Value Threshold Converged? Maximum Force 0.007695 0.000450 NO RMS Force 0.001436 0.000300 NO Maximum Displacement 0.209471 0.001800 NO RMS Displacement 0.060710 0.001200 NO Predicted change in Energy=-5.521889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.269252 0.077830 -1.298517 2 1 0 3.278112 0.018252 -1.659200 3 1 0 1.546505 0.487160 -1.980604 4 6 0 1.940752 -0.336276 -0.092631 5 1 0 2.705534 -0.751331 0.539859 6 6 0 0.539409 -0.276863 0.497607 7 1 0 -0.153059 -0.828527 -0.131312 8 1 0 0.534532 -0.755535 1.468137 9 6 0 0.016897 1.175386 0.684936 10 1 0 0.699885 1.719988 1.326424 11 1 0 0.009483 1.669340 -0.280201 12 6 0 -1.372638 1.189028 1.273675 13 1 0 -2.140168 0.746044 0.661481 14 6 0 -1.683541 1.675886 2.456392 15 1 0 -2.687944 1.650072 2.834263 16 1 0 -0.945463 2.124542 3.095745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073052 0.000000 3 H 1.074783 1.822537 0.000000 4 C 1.316646 2.090062 2.097122 0.000000 5 H 2.063365 2.399159 3.038082 1.075736 0.000000 6 C 2.518775 3.498486 2.781997 1.521733 2.217882 7 H 2.837506 3.850249 2.835389 2.151244 2.937343 8 H 3.370181 4.231573 3.802919 2.142248 2.361136 9 C 3.195594 4.179648 3.149359 2.567284 3.310899 10 H 3.471299 4.296174 3.629472 2.789568 3.278526 11 H 2.945578 3.913013 2.579022 2.790605 3.714948 12 C 4.595029 5.621561 4.427679 3.895111 4.575474 13 H 4.871456 5.939108 4.543037 4.288823 5.073239 14 C 5.681347 6.656114 5.615443 4.866396 5.369214 15 H 6.642711 7.645120 6.516584 5.825556 6.334084 16 H 5.816611 6.699593 5.887295 4.954957 5.304053 6 7 8 9 10 6 C 0.000000 7 H 1.085994 0.000000 8 H 1.082164 1.742512 0.000000 9 C 1.554715 2.170440 2.147046 0.000000 10 H 2.167973 3.057358 2.485084 1.083777 0.000000 11 H 2.161832 2.507574 3.035191 1.084221 1.749419 12 C 2.531213 2.744428 2.730648 1.509174 2.140105 13 H 2.872860 2.656387 3.171665 2.199503 3.075162 14 C 3.548461 3.912885 3.436322 2.506002 2.638085 15 H 4.425928 4.622091 4.247069 3.487276 3.708888 16 H 3.836914 4.445494 3.624133 2.763880 2.449761 11 12 13 14 15 11 H 0.000000 12 C 2.134359 0.000000 13 H 2.521952 1.077089 0.000000 14 C 3.217968 1.316249 2.072395 0.000000 15 H 4.120239 2.092373 2.416259 1.073442 0.000000 16 H 3.537816 2.092272 3.041911 1.074627 1.824756 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735762 -0.514543 -0.072104 2 1 0 3.717107 -0.507572 -0.506103 3 1 0 2.448376 -1.418692 0.432951 4 6 0 1.938254 0.530215 -0.149675 5 1 0 2.287409 1.413293 -0.655116 6 6 0 0.531857 0.597847 0.427513 7 1 0 0.558714 0.408194 1.496482 8 1 0 0.132892 1.594829 0.293602 9 6 0 -0.453016 -0.399050 -0.245807 10 1 0 -0.491798 -0.197861 -1.310039 11 1 0 -0.071457 -1.405611 -0.116256 12 6 0 -1.834382 -0.297967 0.353540 13 1 0 -1.909683 -0.567925 1.393528 14 6 0 -2.907373 0.104819 -0.293734 15 1 0 -3.866609 0.170227 0.183618 16 1 0 -2.871560 0.383190 -1.331063 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2904490 1.4445056 1.4074589 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9664174183 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) = -231.689450552 A.U. after 11 cycles Convg = 0.4514D-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 -0.001313867 -0.000568356 -0.000261126 2 1 0.000198356 -0.000024220 -0.000088787 3 1 -0.000172148 0.000271363 0.000032000 4 6 -0.000727475 0.000826779 0.000557551 5 1 -0.000313518 0.000871272 0.000802379 6 6 -0.000347604 -0.000438463 0.000690725 7 1 0.000264885 0.000812295 -0.000661442 8 1 0.000184850 -0.001215477 0.000366763 9 6 0.001676995 -0.000114910 -0.000449323 10 1 0.000144477 -0.000089479 -0.000002067 11 1 0.000127682 0.000436085 -0.000635887 12 6 0.000081668 -0.000810542 -0.000239770 13 1 -0.000055984 0.000031163 0.000017115 14 6 0.000209676 0.000011148 -0.000091530 15 1 0.000029376 0.000010113 -0.000076777 16 1 0.000012631 -0.000008772 0.000040175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001676995 RMS 0.000527415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003191622 RMS 0.000722244 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.32D-04 DEPred=-5.52D-04 R= 7.82D-01 SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8078D-01 Trust test= 7.82D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00478 0.00649 0.01686 0.01716 Eigenvalues --- 0.03192 0.03199 0.03199 0.03216 0.04194 Eigenvalues --- 0.04289 0.05439 0.05696 0.09117 0.09381 Eigenvalues --- 0.12694 0.12918 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16161 0.21670 0.21975 Eigenvalues --- 0.22000 0.25376 0.27819 0.31450 0.34586 Eigenvalues --- 0.35151 0.35393 0.35559 0.36328 0.36355 Eigenvalues --- 0.36637 0.36657 0.36777 0.36805 0.39010 Eigenvalues --- 0.62908 0.62939 RFO step: Lambda=-2.62704409D-04 EMin= 2.39596885D-03 Quartic linear search produced a step of -0.12983. Iteration 1 RMS(Cart)= 0.03755912 RMS(Int)= 0.00069409 Iteration 2 RMS(Cart)= 0.00088259 RMS(Int)= 0.00001247 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02777 0.00022 0.00008 0.00028 0.00036 2.02813 R2 2.03105 0.00020 -0.00005 0.00061 0.00056 2.03160 R3 2.48810 -0.00013 -0.00013 0.00019 0.00006 2.48816 R4 2.03285 -0.00009 0.00032 -0.00111 -0.00079 2.03205 R5 2.87566 -0.00260 -0.00316 0.00189 -0.00128 2.87438 R6 2.05223 -0.00020 0.00022 -0.00111 -0.00089 2.05134 R7 2.04499 0.00087 0.00036 0.00108 0.00144 2.04643 R8 2.93799 -0.00142 -0.00058 -0.00282 -0.00340 2.93459 R9 2.04804 0.00004 -0.00004 0.00021 0.00018 2.04822 R10 2.04888 0.00076 0.00066 0.00000 0.00066 2.04954 R11 2.85193 -0.00040 -0.00008 -0.00087 -0.00095 2.85098 R12 2.03540 0.00002 -0.00001 0.00008 0.00007 2.03547 R13 2.48735 -0.00017 -0.00004 -0.00013 -0.00017 2.48718 R14 2.02851 -0.00005 -0.00001 -0.00009 -0.00010 2.02841 R15 2.03075 0.00003 -0.00001 0.00010 0.00009 2.03084 A1 2.02646 0.00007 0.00050 -0.00107 -0.00056 2.02590 A2 2.12347 0.00009 0.00044 -0.00078 -0.00034 2.12313 A3 2.13323 -0.00016 -0.00095 0.00186 0.00091 2.13414 A4 2.07427 0.00152 0.00193 0.00142 0.00335 2.07762 A5 2.18062 -0.00169 -0.00042 -0.00543 -0.00585 2.17477 A6 2.02829 0.00017 -0.00153 0.00400 0.00247 2.03076 A7 1.92062 0.00068 -0.00098 -0.00065 -0.00156 1.91906 A8 1.91213 0.00077 0.00170 -0.00029 0.00139 1.91352 A9 1.97436 -0.00319 -0.00396 -0.00293 -0.00686 1.96749 A10 1.86692 -0.00029 0.00162 0.00004 0.00165 1.86857 A11 1.90708 0.00071 -0.00112 0.00209 0.00102 1.90810 A12 1.87927 0.00149 0.00301 0.00194 0.00493 1.88419 A13 1.90594 0.00016 -0.00045 0.00086 0.00041 1.90635 A14 1.89716 0.00040 0.00016 0.00116 0.00133 1.89849 A15 1.94431 -0.00119 -0.00006 -0.00480 -0.00486 1.93945 A16 1.87787 -0.00019 0.00020 -0.00026 -0.00006 1.87781 A17 1.92281 0.00050 0.00032 0.00119 0.00150 1.92431 A18 1.91436 0.00034 -0.00017 0.00201 0.00184 1.91620 A19 2.01602 0.00022 0.00006 0.00078 0.00084 2.01686 A20 2.17895 -0.00032 -0.00020 -0.00068 -0.00088 2.17807 A21 2.08808 0.00010 0.00014 -0.00007 0.00007 2.08815 A22 2.12754 -0.00008 -0.00009 -0.00019 -0.00028 2.12726 A23 2.12562 0.00006 0.00004 0.00019 0.00023 2.12585 A24 2.03002 0.00002 0.00004 0.00000 0.00004 2.03007 D1 -0.00880 0.00007 0.00064 0.00121 0.00186 -0.00694 D2 3.13266 -0.00004 0.00311 -0.01090 -0.00781 3.12486 D3 3.12483 0.00025 0.00205 0.00211 0.00417 3.12900 D4 -0.01689 0.00014 0.00452 -0.01001 -0.00550 -0.02239 D5 1.01268 -0.00086 0.00543 -0.07679 -0.07138 0.94130 D6 3.06062 -0.00035 0.00785 -0.07730 -0.06946 2.99116 D7 -1.12585 -0.00003 0.01021 -0.07696 -0.06675 -1.19260 D8 -2.12903 -0.00096 0.00781 -0.08862 -0.08081 -2.20984 D9 -0.08110 -0.00045 0.01022 -0.08912 -0.07889 -0.15999 D10 2.01563 -0.00013 0.01258 -0.08879 -0.07619 1.93944 D11 -1.01221 -0.00035 -0.00715 -0.00637 -0.01354 -1.02575 D12 1.03185 -0.00026 -0.00707 -0.00555 -0.01263 1.01922 D13 -3.13999 -0.00032 -0.00720 -0.00531 -0.01253 3.13066 D14 3.12493 0.00045 -0.00251 -0.00505 -0.00755 3.11738 D15 -1.11419 0.00055 -0.00243 -0.00422 -0.00664 -1.12083 D16 0.99714 0.00049 -0.00257 -0.00398 -0.00653 0.99061 D17 1.10318 -0.00038 -0.00549 -0.00724 -0.01273 1.09045 D18 -3.13594 -0.00029 -0.00541 -0.00642 -0.01182 3.13542 D19 -1.02461 -0.00034 -0.00555 -0.00618 -0.01172 -1.03632 D20 -1.11443 -0.00009 0.00002 -0.00290 -0.00289 -1.11731 D21 2.00965 -0.00007 0.00000 -0.00137 -0.00137 2.00828 D22 3.05077 0.00015 0.00041 -0.00159 -0.00118 3.04959 D23 -0.10834 0.00018 0.00039 -0.00006 0.00034 -0.10800 D24 0.98682 -0.00013 0.00008 -0.00321 -0.00314 0.98368 D25 -2.17229 -0.00010 0.00006 -0.00168 -0.00162 -2.17391 D26 -3.12810 -0.00005 0.00019 -0.00213 -0.00194 -3.13004 D27 0.01729 -0.00004 0.00004 -0.00152 -0.00147 0.01582 D28 -0.00470 -0.00001 0.00017 -0.00053 -0.00036 -0.00506 D29 3.14070 -0.00001 0.00003 0.00008 0.00011 3.14081 Item Value Threshold Converged? Maximum Force 0.003192 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.159523 0.001800 NO RMS Displacement 0.037516 0.001200 NO Predicted change in Energy=-1.533205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255397 0.048036 -1.314462 2 1 0 3.265244 0.004740 -1.675271 3 1 0 1.518905 0.402744 -2.012713 4 6 0 1.943225 -0.319283 -0.089200 5 1 0 2.720191 -0.677188 0.562362 6 6 0 0.540985 -0.266134 0.497755 7 1 0 -0.150057 -0.803069 -0.144526 8 1 0 0.530428 -0.761848 1.460500 9 6 0 0.030457 1.186248 0.701473 10 1 0 0.708468 1.713455 1.362628 11 1 0 0.041559 1.697544 -0.254951 12 6 0 -1.366947 1.196598 1.270024 13 1 0 -2.128865 0.771848 0.638150 14 6 0 -1.691147 1.662151 2.457641 15 1 0 -2.701132 1.636773 2.820197 16 1 0 -0.959163 2.092381 3.116446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073241 0.000000 3 H 1.075078 1.822628 0.000000 4 C 1.316679 2.090059 2.097921 0.000000 5 H 2.065055 2.401896 3.039795 1.075316 0.000000 6 C 2.514368 3.495283 2.776000 1.521058 2.218576 7 H 2.807016 3.828840 2.780205 2.149171 2.958692 8 H 3.366281 4.230831 3.794281 2.143228 2.368308 9 C 3.210900 4.184342 3.193143 2.559388 3.275121 10 H 3.511898 4.322689 3.710485 2.786477 3.225311 11 H 2.957114 3.908329 2.636055 2.776941 3.671842 12 C 4.595665 5.617159 4.442376 3.886209 4.551544 13 H 4.853695 5.919187 4.524327 4.278028 5.061501 14 C 5.692920 6.662866 5.645760 4.860158 5.340833 15 H 6.647306 7.646594 6.533648 5.819003 6.312129 16 H 5.843431 6.720447 5.941714 4.951378 5.266071 6 7 8 9 10 6 C 0.000000 7 H 1.085524 0.000000 8 H 1.082923 1.743808 0.000000 9 C 1.552918 2.169258 2.149692 0.000000 10 H 2.166756 3.056382 2.483627 1.083870 0.000000 11 H 2.161487 2.510373 3.038154 1.084570 1.749738 12 C 2.525111 2.735039 2.733464 1.508673 2.140809 13 H 2.867964 2.647381 3.178101 2.199638 3.076029 14 C 3.541447 3.901735 3.435907 2.504901 2.638151 15 H 4.418836 4.609815 4.247957 3.486193 3.708876 16 H 3.830219 4.435337 3.620450 2.762702 2.449582 11 12 13 14 15 11 H 0.000000 12 C 2.135506 0.000000 13 H 2.522951 1.077124 0.000000 14 C 3.218956 1.316161 2.072385 0.000000 15 H 4.120992 2.092090 2.415970 1.073387 0.000000 16 H 3.538878 2.092364 3.042032 1.074674 1.824774 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745375 -0.496784 -0.087635 2 1 0 3.721040 -0.459772 -0.533231 3 1 0 2.478134 -1.422905 0.388470 4 6 0 1.931181 0.537452 -0.120565 5 1 0 2.256543 1.442797 -0.600976 6 6 0 0.529332 0.552387 0.469534 7 1 0 0.562828 0.250305 1.511640 8 1 0 0.134225 1.560322 0.443453 9 6 0 -0.455845 -0.368104 -0.300970 10 1 0 -0.506654 -0.049671 -1.335761 11 1 0 -0.069189 -1.381334 -0.288439 12 6 0 -1.829152 -0.337688 0.322886 13 1 0 -1.892158 -0.723080 1.326729 14 6 0 -2.909965 0.132279 -0.262992 15 1 0 -3.863709 0.140515 0.229413 16 1 0 -2.886620 0.525569 -1.262843 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4421458 1.4427662 1.4083823 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0527864544 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) = -231.689743034 A.U. after 11 cycles Convg = 0.4613D-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 -0.000449744 -0.000768353 -0.000274779 2 1 0.000096455 -0.000034073 -0.000137464 3 1 -0.000260177 0.000028897 0.000248925 4 6 -0.001173183 0.001301421 0.000204401 5 1 -0.000070980 0.000780549 0.000801625 6 6 0.000912299 -0.001493025 0.000057758 7 1 -0.000028570 0.000816232 -0.000653205 8 1 -0.000096093 -0.000699060 -0.000012597 9 6 0.000990845 -0.000176150 0.000083718 10 1 -0.000014369 0.000048404 0.000050109 11 1 0.000166319 0.000036916 -0.000476066 12 6 -0.000118269 0.000191570 0.000062865 13 1 0.000058988 0.000007282 -0.000002616 14 6 -0.000001701 0.000013058 0.000028081 15 1 0.000005547 -0.000071011 0.000039100 16 1 -0.000017368 0.000017341 -0.000019855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493025 RMS 0.000487352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002324929 RMS 0.000507485 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.92D-04 DEPred=-1.53D-04 R= 1.91D+00 SS= 1.41D+00 RLast= 1.85D-01 DXNew= 8.4853D-01 5.5594D-01 Trust test= 1.91D+00 RLast= 1.85D-01 DXMaxT set to 5.56D-01 ITU= 1 1 0 Eigenvalues --- -3.11705 0.00000 0.00277 0.00649 0.01709 Eigenvalues --- 0.01831 0.03197 0.03199 0.03202 0.03285 Eigenvalues --- 0.04218 0.04512 0.05448 0.05763 0.09066 Eigenvalues --- 0.09760 0.12782 0.13155 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16075 0.16297 0.21742 Eigenvalues --- 0.21995 0.22202 0.26291 0.30919 0.31682 Eigenvalues --- 0.34749 0.35180 0.35353 0.35558 0.36308 Eigenvalues --- 0.36355 0.36631 0.36657 0.36797 0.36805 Eigenvalues --- 0.62723 0.62913 Eigenvalue 2 is 2.32D-06 Eigenvector: D8 D9 D10 D5 D6 1 0.43613 0.42567 0.40976 0.38364 0.37318 D7 D11 D17 D12 D13 1 0.35727 0.07839 0.07359 0.07301 0.07266 Use linear search instead of GDIIS. RFO step: Lambda=-3.11705536D+00 EMin=-3.11705451D+00 Mixed 1 eigenvectors in step. Raw Step.Grad= 9.75D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.07D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.556) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.22841020 RMS(Int)= 0.01304640 Iteration 2 RMS(Cart)= 0.03953223 RMS(Int)= 0.00293001 Iteration 3 RMS(Cart)= 0.00049656 RMS(Int)= 0.00290974 Iteration 4 RMS(Cart)= 0.00000259 RMS(Int)= 0.00290974 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00290974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02813 0.00014 0.00000 0.01572 0.01572 2.04386 R2 2.03160 0.00003 0.00000 0.03381 0.03381 2.06541 R3 2.48816 -0.00021 0.00000 0.01390 0.01390 2.50206 R4 2.03205 0.00017 0.00000 -0.05098 -0.05098 1.98107 R5 2.87438 -0.00208 0.00000 -0.10637 -0.10637 2.76801 R6 2.05134 0.00000 0.00000 -0.03915 -0.03915 2.01219 R7 2.04643 0.00031 0.00000 0.10955 0.10955 2.15598 R8 2.93459 -0.00032 0.00000 -0.22184 -0.22184 2.71275 R9 2.04822 0.00005 0.00000 0.00002 0.00002 2.04824 R10 2.04954 0.00044 0.00000 0.06451 0.06451 2.11405 R11 2.85098 0.00011 0.00000 -0.10070 -0.10070 2.75028 R12 2.03547 -0.00004 0.00000 0.01175 0.01175 2.04722 R13 2.48718 0.00003 0.00000 -0.03662 -0.03662 2.45057 R14 2.02841 0.00001 0.00000 -0.01258 -0.01258 2.01583 R15 2.03084 -0.00002 0.00000 0.00896 0.00896 2.03980 A1 2.02590 0.00019 0.00000 -0.02412 -0.02431 2.00159 A2 2.12313 0.00035 0.00000 -0.05344 -0.05363 2.06950 A3 2.13414 -0.00053 0.00000 0.07773 0.07754 2.21169 A4 2.07762 0.00102 0.00000 0.10476 0.10462 2.18223 A5 2.17477 -0.00094 0.00000 -0.15339 -0.15351 2.02126 A6 2.03076 -0.00007 0.00000 0.04840 0.04829 2.07905 A7 1.91906 0.00060 0.00000 0.01471 0.01401 1.93307 A8 1.91352 0.00072 0.00000 0.01006 0.01790 1.93142 A9 1.96749 -0.00232 0.00000 -0.18106 -0.17862 1.78888 A10 1.86857 -0.00016 0.00000 -0.02721 -0.03284 1.83573 A11 1.90810 0.00047 0.00000 0.04773 0.04147 1.94957 A12 1.88419 0.00080 0.00000 0.14518 0.14310 2.02729 A13 1.90635 0.00002 0.00000 0.02651 0.03027 1.93662 A14 1.89849 -0.00027 0.00000 0.13751 0.13649 2.03498 A15 1.93945 0.00019 0.00000 -0.28170 -0.27626 1.66319 A16 1.87781 0.00005 0.00000 -0.04716 -0.05452 1.82329 A17 1.92431 -0.00012 0.00000 0.12769 0.12194 2.04625 A18 1.91620 0.00012 0.00000 0.04516 0.05180 1.96800 A19 2.01686 -0.00007 0.00000 0.05818 0.05814 2.07500 A20 2.17807 0.00005 0.00000 -0.07478 -0.07481 2.10326 A21 2.08815 0.00002 0.00000 0.01682 0.01678 2.10493 A22 2.12726 0.00000 0.00000 -0.01772 -0.01774 2.10952 A23 2.12585 0.00000 0.00000 0.01211 0.01209 2.13794 A24 2.03007 0.00000 0.00000 0.00557 0.00556 2.03562 D1 -0.00694 0.00004 0.00000 0.00631 0.00665 -0.00029 D2 3.12486 0.00006 0.00000 -0.02226 -0.02261 3.10225 D3 3.12900 0.00005 0.00000 0.04452 0.04487 -3.10932 D4 -0.02239 0.00007 0.00000 0.01596 0.01561 -0.00679 D5 0.94130 -0.00098 0.00000 0.02520 0.02627 0.96758 D6 2.99116 -0.00039 0.00000 0.00676 0.00526 2.99642 D7 -1.19260 -0.00040 0.00000 0.07872 0.07840 -1.11420 D8 -2.20984 -0.00095 0.00000 -0.00235 -0.00078 -2.21062 D9 -0.15999 -0.00036 0.00000 -0.02079 -0.02179 -0.18178 D10 1.93944 -0.00037 0.00000 0.05118 0.05135 1.99079 D11 -1.02575 -0.00014 0.00000 -0.04665 -0.04349 -1.06923 D12 1.01922 -0.00022 0.00000 -0.01040 -0.00447 1.01475 D13 3.13066 -0.00013 0.00000 -0.04129 -0.04348 3.08718 D14 3.11738 0.00035 0.00000 0.02397 0.02638 -3.13942 D15 -1.12083 0.00026 0.00000 0.06022 0.06540 -1.05543 D16 0.99061 0.00036 0.00000 0.02933 0.02639 1.01700 D17 1.09045 -0.00015 0.00000 -0.04900 -0.05199 1.03846 D18 3.13542 -0.00023 0.00000 -0.01275 -0.01297 3.12245 D19 -1.03632 -0.00014 0.00000 -0.04364 -0.05199 -1.08831 D20 -1.11731 0.00009 0.00000 -0.03840 -0.04268 -1.16000 D21 2.00828 0.00004 0.00000 -0.02171 -0.02587 1.98241 D22 3.04959 0.00001 0.00000 0.02949 0.03406 3.08365 D23 -0.10800 -0.00004 0.00000 0.04618 0.05087 -0.05713 D24 0.98368 -0.00005 0.00000 -0.01801 -0.01848 0.96520 D25 -2.17391 -0.00010 0.00000 -0.00132 -0.00167 -2.17558 D26 -3.13004 0.00009 0.00000 -0.03033 -0.03024 3.12291 D27 0.01582 0.00005 0.00000 -0.01871 -0.01862 -0.00280 D28 -0.00506 0.00004 0.00000 -0.01271 -0.01280 -0.01786 D29 3.14081 0.00000 0.00000 -0.00109 -0.00118 3.13962 Item Value Threshold Converged? Maximum Force 0.002325 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.626293 0.001800 NO RMS Displacement 0.248719 0.001200 NO Predicted change in Energy=-5.584901D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966388 0.154093 -1.159320 2 1 0 2.960022 0.155830 -1.586480 3 1 0 1.187484 0.553374 -1.813892 4 6 0 1.810723 -0.284523 0.080215 5 1 0 2.582962 -0.637407 0.695142 6 6 0 0.449357 -0.212419 0.615968 7 1 0 -0.233831 -0.725877 -0.019190 8 1 0 0.383349 -0.748320 1.621001 9 6 0 0.197355 1.200694 0.634586 10 1 0 0.900335 1.711391 1.282509 11 1 0 0.278756 1.736880 -0.343873 12 6 0 -1.176447 1.085963 1.101120 13 1 0 -1.913309 0.629011 0.451611 14 6 0 -1.512030 1.524517 2.274451 15 1 0 -2.520654 1.458719 2.615429 16 1 0 -0.802913 1.983069 2.946776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081562 0.000000 3 H 1.092969 1.830750 0.000000 4 C 1.324033 2.071876 2.162901 0.000000 5 H 2.108475 2.444831 3.108146 1.048339 0.000000 6 C 2.363760 3.360032 2.652450 1.464768 2.176959 7 H 2.629678 3.665310 2.622514 2.094009 2.907304 8 H 3.324236 4.212441 3.760257 2.150936 2.389103 9 C 2.728177 3.695565 2.719269 2.261891 3.012209 10 H 3.086126 3.859168 3.318306 2.501597 2.948404 11 H 2.453216 3.351563 2.094620 2.571545 3.467875 12 C 3.981882 5.019832 3.790662 3.441462 4.155476 13 H 4.227611 5.303496 3.840983 3.852388 4.677561 14 C 5.076243 6.064597 4.994502 4.373555 4.892555 15 H 6.007023 7.027899 5.847122 5.312912 5.841930 16 H 5.279603 6.168378 5.354407 4.493355 4.837448 6 7 8 9 10 6 C 0.000000 7 H 1.064805 0.000000 8 H 1.140894 1.752609 0.000000 9 C 1.435527 2.079668 2.192320 0.000000 10 H 2.085354 2.986808 2.536145 1.083880 0.000000 11 H 2.179487 2.536402 3.169841 1.118706 1.741300 12 C 2.136447 2.329460 2.463298 1.455387 2.176485 13 H 2.513406 2.208625 2.922184 2.194358 3.127064 14 C 3.100734 3.458158 3.030718 2.390819 2.615029 15 H 3.951141 4.116216 3.780628 3.373113 3.680175 16 H 3.438170 4.056994 3.259660 2.637968 2.396800 11 12 13 14 15 11 H 0.000000 12 C 2.151584 0.000000 13 H 2.581728 1.083344 0.000000 14 C 3.179250 1.296785 2.070194 0.000000 15 H 4.083080 2.058877 2.395703 1.066732 0.000000 16 H 3.472605 2.085851 3.048328 1.079416 1.826299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408734 -0.511274 0.005031 2 1 0 3.400385 -0.565920 -0.423245 3 1 0 2.074467 -1.426374 0.500447 4 6 0 1.716535 0.607885 -0.141281 5 1 0 2.053804 1.462422 -0.646287 6 6 0 0.362553 0.597965 0.417449 7 1 0 0.382224 0.337880 1.449814 8 1 0 -0.095592 1.642199 0.381131 9 6 0 -0.291423 -0.407742 -0.370973 10 1 0 -0.302739 -0.132088 -1.419154 11 1 0 0.162817 -1.429962 -0.355714 12 6 0 -1.554678 -0.342205 0.348779 13 1 0 -1.585134 -0.663642 1.382889 14 6 0 -2.625501 0.092969 -0.239110 15 1 0 -3.557996 0.127528 0.277782 16 1 0 -2.629557 0.422372 -1.267028 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4963626 1.8242341 1.7570934 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4236401759 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) = -231.629686324 A.U. after 13 cycles Convg = 0.3651D-08 -V/T = 1.9989 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 0.038052849 -0.007311129 -0.007069574 2 1 -0.004575477 0.001850560 -0.002712894 3 1 0.006659327 -0.010281280 0.013121071 4 6 0.000727724 -0.012438192 -0.049897214 5 1 0.019740691 -0.005526356 0.004900584 6 6 0.052443147 -0.079141093 0.018409858 7 1 -0.007197833 -0.007441422 -0.009067327 8 1 -0.001040114 0.027154113 -0.025649822 9 6 -0.032381144 0.048800911 -0.006103757 10 1 -0.010118687 0.002027957 0.007306885 11 1 -0.004278824 -0.021484089 0.017940410 12 6 -0.037980091 0.056439127 0.006990680 13 1 0.007027211 0.003214425 0.001511636 14 6 -0.019642405 0.007126279 0.026346033 15 1 -0.004494726 -0.002847879 0.007539217 16 1 -0.002941650 -0.000141932 -0.003565785 ------------------------------------------------------------------- Cartesian Forces: Max 0.079141093 RMS 0.023424438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.110831447 RMS 0.029183771 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 1 2 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00277 0.00649 0.01699 0.01843 Eigenvalues --- 0.03197 0.03199 0.03202 0.03291 0.04797 Eigenvalues --- 0.05329 0.05690 0.05989 0.07102 0.08203 Eigenvalues --- 0.10946 0.11947 0.15862 0.15998 0.16000 Eigenvalues --- 0.16000 0.16008 0.16064 0.21424 0.21664 Eigenvalues --- 0.21963 0.25041 0.29571 0.31569 0.34508 Eigenvalues --- 0.35166 0.35280 0.35557 0.36315 0.36345 Eigenvalues --- 0.36622 0.36657 0.36783 0.36800 0.46438 Eigenvalues --- 0.62882 0.63912 RFO step: Lambda=-1.52608088D-03 EMin= 1.27448356D-06 Quartic linear search produced a step of -0.98994. Iteration 1 RMS(Cart)= 0.24172451 RMS(Int)= 0.06674804 Iteration 2 RMS(Cart)= 0.09998997 RMS(Int)= 0.00887408 Iteration 3 RMS(Cart)= 0.01465354 RMS(Int)= 0.00075608 Iteration 4 RMS(Cart)= 0.00016319 RMS(Int)= 0.00074623 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00074623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04386 -0.00313 -0.01557 0.00106 -0.01451 2.02935 R2 2.06541 -0.01636 -0.03347 -0.00006 -0.03353 2.03188 R3 2.50206 -0.00362 -0.01376 -0.00127 -0.01503 2.48703 R4 1.98107 0.01928 0.05047 0.00099 0.05145 2.03253 R5 2.76801 0.07322 0.10530 -0.00538 0.09993 2.86794 R6 2.01219 0.01362 0.03876 -0.00117 0.03758 2.04977 R7 2.15598 -0.03529 -0.10845 -0.00068 -0.10913 2.04685 R8 2.71275 0.11083 0.21961 0.00127 0.22088 2.93363 R9 2.04824 -0.00124 -0.00002 0.00101 0.00100 2.04923 R10 2.11405 -0.02630 -0.06386 -0.00048 -0.06434 2.04971 R11 2.75028 0.06219 0.09968 0.00503 0.10472 2.85500 R12 2.04722 -0.00704 -0.01164 -0.00090 -0.01253 2.03469 R13 2.45057 0.03584 0.03625 0.00265 0.03889 2.48946 R14 2.01583 0.00684 0.01245 0.00063 0.01308 2.02892 R15 2.03980 -0.00421 -0.00887 -0.00040 -0.00927 2.03053 A1 2.00159 0.00124 0.02406 0.00025 0.02441 2.02600 A2 2.06950 0.01081 0.05310 0.00521 0.05839 2.12789 A3 2.21169 -0.01197 -0.07676 -0.00573 -0.08240 2.12928 A4 2.18223 -0.03346 -0.10356 0.01507 -0.08834 2.09389 A5 2.02126 0.05046 0.15197 -0.02256 0.12953 2.15079 A6 2.07905 -0.01688 -0.04781 0.00604 -0.04168 2.03737 A7 1.93307 -0.02587 -0.01387 -0.01289 -0.02553 1.90754 A8 1.93142 -0.02342 -0.01772 0.01036 -0.00991 1.92151 A9 1.78888 0.08050 0.17682 -0.03517 0.14178 1.93066 A10 1.83573 0.01515 0.03251 0.01538 0.04978 1.88550 A11 1.94957 -0.01199 -0.04106 -0.00039 -0.03821 1.91137 A12 2.02729 -0.03717 -0.14166 0.02074 -0.12062 1.90667 A13 1.93662 -0.02382 -0.02996 -0.00124 -0.03106 1.90556 A14 2.03498 -0.03604 -0.13512 -0.00682 -0.14253 1.89245 A15 1.66319 0.10191 0.27348 0.00081 0.27453 1.93772 A16 1.82329 0.02236 0.05397 0.00382 0.05783 1.88112 A17 2.04625 -0.03836 -0.12072 -0.00368 -0.12388 1.92237 A18 1.96800 -0.02960 -0.05128 0.00598 -0.04456 1.92344 A19 2.07500 -0.01764 -0.05756 -0.00110 -0.05864 2.01636 A20 2.10326 0.02827 0.07406 0.00227 0.07635 2.17961 A21 2.10493 -0.01063 -0.01661 -0.00117 -0.01777 2.08716 A22 2.10952 0.00571 0.01756 0.00014 0.01770 2.12723 A23 2.13794 -0.00314 -0.01197 0.00019 -0.01179 2.12615 A24 2.03562 -0.00254 -0.00550 -0.00032 -0.00582 2.02980 D1 -0.00029 -0.00191 -0.00659 0.00975 0.00267 0.00238 D2 3.10225 0.00170 0.02238 -0.03410 -0.01122 3.09103 D3 -3.10932 -0.00485 -0.04442 0.02055 -0.02437 -3.13369 D4 -0.00679 -0.00125 -0.01545 -0.02330 -0.03825 -0.04504 D5 0.96758 0.00531 -0.02601 -0.38820 -0.41479 0.55278 D6 2.99642 -0.00602 -0.00521 -0.37081 -0.37527 2.62114 D7 -1.11420 -0.01361 -0.07761 -0.36207 -0.43881 -1.55301 D8 -2.21062 0.00817 0.00077 -0.42903 -0.42954 -2.64016 D9 -0.18178 -0.00316 0.02157 -0.41165 -0.39002 -0.57180 D10 1.99079 -0.01075 -0.05083 -0.40291 -0.45355 1.53723 D11 -1.06923 0.00704 0.04305 -0.05085 -0.00879 -1.07802 D12 1.01475 -0.00804 0.00442 -0.05166 -0.04769 0.96707 D13 3.08718 0.00666 0.04304 -0.04669 -0.00471 3.08247 D14 -3.13942 -0.00318 -0.02611 -0.01533 -0.04211 3.10165 D15 -1.05543 -0.01826 -0.06474 -0.01615 -0.08101 -1.13645 D16 1.01700 -0.00355 -0.02612 -0.01118 -0.03804 0.97896 D17 1.03846 0.01411 0.05147 -0.05131 0.00135 1.03981 D18 3.12245 -0.00097 0.01284 -0.05213 -0.03755 3.08489 D19 -1.08831 0.01374 0.05146 -0.04716 0.00542 -1.08289 D20 -1.16000 0.00642 0.04225 -0.00990 0.03191 -1.12809 D21 1.98241 0.00400 0.02561 -0.00621 0.01892 2.00133 D22 3.08365 -0.01502 -0.03371 -0.00760 -0.04139 3.04226 D23 -0.05713 -0.01744 -0.05036 -0.00391 -0.05437 -0.11150 D24 0.96520 0.01037 0.01829 -0.01506 0.00380 0.96900 D25 -2.17558 0.00794 0.00165 -0.01137 -0.00919 -2.18476 D26 3.12291 0.00528 0.02993 -0.00357 0.02634 -3.13394 D27 -0.00280 0.00284 0.01843 -0.00384 0.01457 0.01177 D28 -0.01786 0.00281 0.01267 0.00018 0.01288 -0.00498 D29 3.13962 0.00037 0.00117 -0.00008 0.00111 3.14073 Item Value Threshold Converged? Maximum Force 0.110831 0.000450 NO RMS Force 0.029184 0.000300 NO Maximum Displacement 1.162244 0.001800 NO RMS Displacement 0.323386 0.001200 NO Predicted change in Energy=-8.481089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.212261 -0.115950 -1.379135 2 1 0 3.217790 -0.073556 -1.753760 3 1 0 1.430736 -0.061659 -2.115601 4 6 0 1.952653 -0.221996 -0.093280 5 1 0 2.759994 -0.266512 0.615988 6 6 0 0.544972 -0.220393 0.473890 7 1 0 -0.131475 -0.670483 -0.244719 8 1 0 0.509148 -0.809068 1.382396 9 6 0 0.082391 1.228578 0.784497 10 1 0 0.738177 1.659162 1.533149 11 1 0 0.178152 1.820306 -0.119479 12 6 0 -1.347450 1.248286 1.272027 13 1 0 -2.085963 0.927897 0.557003 14 6 0 -1.726254 1.608792 2.481158 15 1 0 -2.757692 1.597944 2.779078 16 1 0 -1.019893 1.933647 3.222841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073885 0.000000 3 H 1.075226 1.823357 0.000000 4 C 1.316079 2.092797 2.094729 0.000000 5 H 2.074415 2.421263 3.044745 1.075566 0.000000 6 C 2.494887 3.482519 2.741394 1.517647 2.220054 7 H 2.662237 3.721707 2.512244 2.137209 3.043781 8 H 3.317689 4.208705 3.693769 2.146155 2.438864 9 C 3.320452 4.238988 3.448668 2.524389 3.071359 10 H 3.715554 4.467053 4.093195 2.767487 2.938903 11 H 3.077892 3.936620 3.015835 2.705650 3.400240 12 C 4.643419 5.634187 4.572778 3.862185 4.426747 13 H 4.828351 5.871314 4.526501 4.249181 4.991332 14 C 5.778278 6.723718 5.821270 4.849110 5.207882 15 H 6.702879 7.684198 6.652450 5.809472 6.212890 16 H 5.985469 6.837643 6.203691 4.947675 5.091554 6 7 8 9 10 6 C 0.000000 7 H 1.084694 0.000000 8 H 1.083146 1.754169 0.000000 9 C 1.552410 2.170589 2.166012 0.000000 10 H 2.166122 3.056854 2.483413 1.084407 0.000000 11 H 2.156641 2.513083 3.046112 1.084659 1.752363 12 C 2.524935 2.731444 2.773417 1.510801 2.141691 13 H 2.871811 2.649076 3.230004 2.200891 3.076260 14 C 3.540269 3.894717 3.471360 2.508868 2.640961 15 H 4.419030 4.602838 4.291464 3.490108 3.711762 16 H 3.826933 4.426596 3.639737 2.767250 2.453815 11 12 13 14 15 11 H 0.000000 12 C 2.142652 0.000000 13 H 2.525914 1.076713 0.000000 14 C 3.230297 1.317367 2.072530 0.000000 15 H 4.131617 2.093381 2.416153 1.073656 0.000000 16 H 3.552360 2.093487 3.042158 1.074509 1.824710 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.811143 -0.389307 -0.176364 2 1 0 3.755727 -0.155244 -0.630463 3 1 0 2.650160 -1.422477 0.074147 4 6 0 1.902032 0.533997 0.054052 5 1 0 2.094628 1.557022 -0.216447 6 6 0 0.533904 0.227420 0.634988 7 1 0 0.611058 -0.622563 1.304419 8 1 0 0.174636 1.073693 1.207661 9 6 0 -0.480656 -0.093231 -0.495422 10 1 0 -0.583995 0.774156 -1.137994 11 1 0 -0.081019 -0.903922 -1.095050 12 6 0 -1.824509 -0.480337 0.076179 13 1 0 -1.839154 -1.389861 0.652253 14 6 0 -2.934753 0.212817 -0.073328 15 1 0 -3.864106 -0.104412 0.360729 16 1 0 -2.960901 1.125452 -0.639881 --------------------------------------------------------------------- Rotational constants (GHZ): 14.2645500 1.4173328 1.3964548 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9079567942 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) = -231.691303811 A.U. after 13 cycles Convg = 0.5424D-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 0.002800012 -0.000477429 -0.000747622 2 1 -0.000199175 -0.000340830 0.000041011 3 1 -0.000215338 -0.000552506 0.000379765 4 6 -0.003426304 0.001216831 -0.000611944 5 1 -0.000167400 0.000278981 0.000307611 6 6 0.005123795 -0.000574309 -0.003150515 7 1 -0.000929209 0.000538477 0.000619090 8 1 -0.001492062 0.000216649 0.000402635 9 6 -0.001970293 -0.001703706 0.003258799 10 1 -0.000123164 0.000573946 -0.000134541 11 1 -0.000330011 -0.000316163 -0.000203164 12 6 0.000241151 0.001919803 0.001493251 13 1 0.000024199 -0.000162381 -0.000233332 14 6 0.000376654 -0.000521530 -0.001392045 15 1 0.000202181 -0.000284547 -0.000014778 16 1 0.000084964 0.000188714 -0.000014222 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123795 RMS 0.001370411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003528422 RMS 0.000842550 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 DE= -1.56D-03 DEPred=-8.48D-03 R= 1.84D-01 Trust test= 1.84D-01 RLast= 9.78D-01 DXMaxT set to 5.56D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00102 0.00650 0.01556 0.01719 Eigenvalues --- 0.03070 0.03199 0.03208 0.03255 0.04205 Eigenvalues --- 0.04359 0.05372 0.06074 0.08902 0.09751 Eigenvalues --- 0.11216 0.12698 0.13881 0.15936 0.15999 Eigenvalues --- 0.16000 0.16003 0.16033 0.18893 0.21984 Eigenvalues --- 0.23299 0.27034 0.29847 0.32837 0.34656 Eigenvalues --- 0.35183 0.35286 0.35563 0.36276 0.36406 Eigenvalues --- 0.36608 0.36666 0.36790 0.36927 0.44605 Eigenvalues --- 0.63050 0.64597 RFO step: Lambda=-6.04943491D-04 EMin= 4.85556907D-06 Quartic linear search produced a step of 0.52340. Iteration 1 RMS(Cart)= 0.09636694 RMS(Int)= 0.05857285 Iteration 2 RMS(Cart)= 0.09398735 RMS(Int)= 0.00440154 Iteration 3 RMS(Cart)= 0.00603627 RMS(Int)= 0.00010017 Iteration 4 RMS(Cart)= 0.00001640 RMS(Int)= 0.00009886 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02935 -0.00021 0.00064 -0.00078 -0.00014 2.02921 R2 2.03188 -0.00013 0.00015 -0.00031 -0.00016 2.03172 R3 2.48703 0.00068 -0.00059 0.00037 -0.00023 2.48680 R4 2.03253 0.00007 0.00025 0.00030 0.00055 2.03308 R5 2.86794 -0.00088 -0.00337 -0.00070 -0.00407 2.86386 R6 2.04977 -0.00005 -0.00082 -0.00042 -0.00124 2.04853 R7 2.04685 0.00027 0.00022 -0.00156 -0.00134 2.04551 R8 2.93363 0.00071 -0.00050 -0.00074 -0.00124 2.93239 R9 2.04923 0.00006 0.00053 0.00056 0.00109 2.05032 R10 2.04971 -0.00003 0.00009 -0.00176 -0.00167 2.04804 R11 2.85500 -0.00092 0.00210 -0.00316 -0.00106 2.85394 R12 2.03469 0.00019 -0.00041 0.00034 -0.00006 2.03463 R13 2.48946 -0.00166 0.00119 -0.00142 -0.00022 2.48924 R14 2.02892 -0.00020 0.00027 -0.00031 -0.00005 2.02887 R15 2.03053 0.00010 -0.00016 0.00014 -0.00002 2.03051 A1 2.02600 0.00031 0.00005 0.00083 0.00087 2.02687 A2 2.12789 0.00032 0.00249 0.00082 0.00330 2.13119 A3 2.12928 -0.00062 -0.00254 -0.00161 -0.00417 2.12512 A4 2.09389 -0.00139 0.00852 -0.00217 0.00610 2.09999 A5 2.15079 0.00353 -0.01255 0.00644 -0.00635 2.14444 A6 2.03737 -0.00211 0.00346 -0.00445 -0.00122 2.03615 A7 1.90754 0.00026 -0.00603 0.00460 -0.00174 1.90580 A8 1.92151 0.00012 0.00418 0.00635 0.01070 1.93221 A9 1.93066 0.00214 -0.01928 0.00137 -0.01805 1.91261 A10 1.88550 0.00012 0.00886 -0.00042 0.00835 1.89385 A11 1.91137 -0.00065 0.00171 -0.00443 -0.00316 1.90821 A12 1.90667 -0.00204 0.01177 -0.00758 0.00424 1.91091 A13 1.90556 0.00017 -0.00041 0.00285 0.00243 1.90799 A14 1.89245 -0.00076 -0.00316 -0.00256 -0.00572 1.88673 A15 1.93772 0.00148 -0.00090 -0.00250 -0.00341 1.93431 A16 1.88112 0.00019 0.00173 0.00511 0.00684 1.88796 A17 1.92237 -0.00077 -0.00102 -0.00101 -0.00203 1.92034 A18 1.92344 -0.00035 0.00379 -0.00164 0.00213 1.92557 A19 2.01636 -0.00013 -0.00026 0.00016 -0.00010 2.01625 A20 2.17961 -0.00014 0.00080 -0.00150 -0.00070 2.17890 A21 2.08716 0.00028 -0.00052 0.00136 0.00084 2.08800 A22 2.12723 -0.00004 -0.00002 -0.00088 -0.00090 2.12633 A23 2.12615 -0.00003 0.00016 0.00026 0.00042 2.12658 A24 2.02980 0.00007 -0.00014 0.00061 0.00047 2.03027 D1 0.00238 -0.00001 0.00488 0.00199 0.00694 0.00932 D2 3.09103 0.00058 -0.01770 -0.00252 -0.02029 3.07074 D3 -3.13369 -0.00074 0.01073 -0.00707 0.00373 -3.12996 D4 -0.04504 -0.00015 -0.01185 -0.01158 -0.02350 -0.06854 D5 0.55278 -0.00089 -0.20335 -0.18876 -0.39204 0.16075 D6 2.62114 -0.00051 -0.19367 -0.18269 -0.37640 2.24474 D7 -1.55301 -0.00159 -0.18864 -0.18710 -0.37593 -1.92894 D8 -2.64016 -0.00030 -0.22523 -0.19308 -0.41812 -3.05828 D9 -0.57180 0.00008 -0.21554 -0.18701 -0.40249 -0.97428 D10 1.53723 -0.00100 -0.21051 -0.19142 -0.40201 1.13522 D11 -1.07802 0.00063 -0.02736 0.00849 -0.01878 -1.09680 D12 0.96707 0.00052 -0.02730 0.01473 -0.01249 0.95457 D13 3.08247 0.00052 -0.02522 0.00947 -0.01566 3.06681 D14 3.10165 -0.00062 -0.00823 0.00477 -0.00348 3.09817 D15 -1.13645 -0.00072 -0.00817 0.01101 0.00281 -1.13363 D16 0.97896 -0.00073 -0.00610 0.00575 -0.00035 0.97860 D17 1.03981 0.00081 -0.02651 0.01232 -0.01425 1.02555 D18 3.08489 0.00071 -0.02645 0.01856 -0.00796 3.07693 D19 -1.08289 0.00071 -0.02437 0.01331 -0.01113 -1.09402 D20 -1.12809 0.00041 -0.00564 0.00164 -0.00400 -1.13209 D21 2.00133 0.00021 -0.00364 0.00374 0.00011 2.00145 D22 3.04226 -0.00026 -0.00384 0.00038 -0.00346 3.03881 D23 -0.11150 -0.00046 -0.00183 0.00248 0.00065 -0.11085 D24 0.96900 0.00019 -0.00768 -0.00427 -0.01196 0.95704 D25 -2.18476 0.00000 -0.00568 -0.00216 -0.00785 -2.19261 D26 -3.13394 0.00035 -0.00204 -0.00309 -0.00513 -3.13908 D27 0.01177 0.00025 -0.00212 -0.00101 -0.00313 0.00864 D28 -0.00498 0.00014 0.00004 -0.00092 -0.00088 -0.00585 D29 3.14073 0.00005 -0.00004 0.00117 0.00113 -3.14132 Item Value Threshold Converged? Maximum Force 0.003528 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.909859 0.001800 NO RMS Displacement 0.187633 0.001200 NO Predicted change in Energy=-1.351927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.232019 -0.291382 -1.400026 2 1 0 3.231569 -0.197217 -1.780947 3 1 0 1.473117 -0.543136 -2.118788 4 6 0 1.947912 -0.107571 -0.128317 5 1 0 2.724003 0.154238 0.569256 6 6 0 0.532747 -0.147879 0.412419 7 1 0 -0.135294 -0.503803 -0.363581 8 1 0 0.465316 -0.819541 1.258581 9 6 0 0.101366 1.277796 0.847502 10 1 0 0.742748 1.616291 1.654495 11 1 0 0.239810 1.943703 0.003719 12 6 0 -1.341355 1.289510 1.293867 13 1 0 -2.065261 1.063379 0.529628 14 6 0 -1.747363 1.542491 2.521182 15 1 0 -2.787766 1.535674 2.786128 16 1 0 -1.056021 1.772442 3.310938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073810 0.000000 3 H 1.075142 1.823718 0.000000 4 C 1.315959 2.094516 2.092157 0.000000 5 H 2.078147 2.429937 3.045755 1.075857 0.000000 6 C 2.488589 3.478064 2.729017 1.515491 2.217538 7 H 2.592973 3.665881 2.381026 2.133564 3.078763 8 H 3.235488 4.156702 3.535348 2.151390 2.554424 9 C 3.471798 4.345408 3.741172 2.506231 2.866710 10 H 3.897081 4.613599 4.408426 2.757269 2.690857 11 H 3.306812 4.088911 3.494346 2.672597 3.113396 12 C 4.746080 5.707580 4.788116 3.846260 4.282644 13 H 4.901587 5.914749 4.702671 4.231970 4.874952 14 C 5.880003 6.806221 6.020851 4.837107 5.072511 15 H 6.786771 7.751998 6.821640 5.798352 6.099384 16 H 6.104405 6.941921 6.421866 4.938273 4.942063 6 7 8 9 10 6 C 0.000000 7 H 1.084037 0.000000 8 H 1.082435 1.758361 0.000000 9 C 1.551752 2.167216 2.168010 0.000000 10 H 2.167752 3.055877 2.483343 1.084983 0.000000 11 H 2.151178 2.503178 3.043197 1.083775 1.756475 12 C 2.520971 2.723543 2.777302 1.510240 2.140169 13 H 2.868890 2.641714 3.237373 2.200294 3.075053 14 C 3.535976 3.886893 3.474090 2.507801 2.637659 15 H 4.415275 4.595187 4.296857 3.488819 3.708319 16 H 3.822725 4.419402 3.639370 2.766358 2.450257 11 12 13 14 15 11 H 0.000000 12 C 2.143019 0.000000 13 H 2.522876 1.076679 0.000000 14 C 3.232250 1.317248 2.072895 0.000000 15 H 4.132130 2.092736 2.415961 1.073631 0.000000 16 H 3.556150 2.093613 3.042535 1.074497 1.824945 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.902512 -0.275394 -0.174012 2 1 0 3.823211 0.145053 -0.532628 3 1 0 2.865742 -1.347872 -0.107920 4 6 0 1.875546 0.475015 0.163592 5 1 0 1.933979 1.545882 0.078169 6 6 0 0.539287 -0.101583 0.586274 7 1 0 0.638320 -1.173368 0.715138 8 1 0 0.216442 0.329066 1.525411 9 6 0 -0.521912 0.188357 -0.508133 10 1 0 -0.652799 1.260958 -0.606018 11 1 0 -0.146930 -0.193782 -1.450432 12 6 0 -1.839799 -0.464277 -0.164525 13 1 0 -1.832839 -1.540726 -0.143392 14 6 0 -2.952572 0.185354 0.109078 15 1 0 -3.863797 -0.328806 0.349894 16 1 0 -2.999697 1.258762 0.098130 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3960531 1.3859699 1.3688773 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5880477332 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) = -231.691963747 A.U. after 13 cycles Convg = 0.3983D-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 0.003579891 -0.000388301 -0.000905975 2 1 0.000113719 -0.000924591 0.000358213 3 1 0.000208810 0.000401757 0.000342475 4 6 -0.005742543 0.000355947 -0.003225046 5 1 -0.000140770 -0.001057611 0.000747871 6 6 0.007588134 0.002663450 -0.002437526 7 1 -0.000703024 -0.000889420 0.000881249 8 1 -0.001154694 -0.000229540 0.001488303 9 6 -0.003630589 -0.003516038 0.003498072 10 1 -0.000126397 0.000605883 -0.000597191 11 1 -0.000460457 0.000892944 -0.000283435 12 6 0.000018463 0.002859243 0.001617738 13 1 0.000026866 -0.000170450 -0.000179049 14 6 0.000139981 -0.000332777 -0.001415824 15 1 0.000213567 -0.000520764 0.000122271 16 1 0.000069043 0.000250266 -0.000012146 ------------------------------------------------------------------- Cartesian Forces: Max 0.007588134 RMS 0.001987378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006545427 RMS 0.001436006 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= -6.60D-04 DEPred=-1.35D-03 R= 4.88D-01 Trust test= 4.88D-01 RLast= 9.69D-01 DXMaxT set to 5.56D-01 ITU= 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00185 0.00648 0.01493 0.01720 Eigenvalues --- 0.03060 0.03194 0.03199 0.03301 0.04245 Eigenvalues --- 0.04431 0.05211 0.05907 0.08225 0.08953 Eigenvalues --- 0.11302 0.12516 0.13828 0.15913 0.16000 Eigenvalues --- 0.16000 0.16004 0.16040 0.18745 0.21775 Eigenvalues --- 0.21994 0.24933 0.28635 0.30491 0.34416 Eigenvalues --- 0.35162 0.35266 0.35562 0.36208 0.36341 Eigenvalues --- 0.36593 0.36656 0.36760 0.36799 0.42578 Eigenvalues --- 0.62874 0.63542 RFO step: Lambda=-9.70926260D-04 EMin= 3.56570796D-05 Quartic linear search produced a step of -0.17204. Iteration 1 RMS(Cart)= 0.13185563 RMS(Int)= 0.00479921 Iteration 2 RMS(Cart)= 0.00733057 RMS(Int)= 0.00038949 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00038944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02921 -0.00010 0.00002 0.00023 0.00025 2.02946 R2 2.03172 -0.00047 0.00003 -0.00180 -0.00177 2.02995 R3 2.48680 0.00117 0.00004 0.00080 0.00084 2.48764 R4 2.03308 0.00013 -0.00009 0.00380 0.00371 2.03678 R5 2.86386 -0.00094 0.00070 -0.03716 -0.03646 2.82740 R6 2.04853 0.00009 0.00021 0.00071 0.00093 2.04946 R7 2.04551 0.00138 0.00023 0.00582 0.00605 2.05156 R8 2.93239 0.00188 0.00021 0.00245 0.00267 2.93505 R9 2.05032 -0.00033 -0.00019 0.00018 -0.00001 2.05031 R10 2.04804 0.00071 0.00029 0.00602 0.00631 2.05435 R11 2.85394 -0.00039 0.00018 -0.00359 -0.00340 2.85054 R12 2.03463 0.00014 0.00001 0.00037 0.00038 2.03500 R13 2.48924 -0.00146 0.00004 -0.00415 -0.00411 2.48513 R14 2.02887 -0.00017 0.00001 -0.00083 -0.00082 2.02805 R15 2.03051 0.00009 0.00000 0.00023 0.00023 2.03074 A1 2.02687 0.00019 -0.00015 0.00814 0.00789 2.03476 A2 2.13119 -0.00015 -0.00057 0.00963 0.00896 2.14015 A3 2.12512 -0.00004 0.00072 -0.01772 -0.01711 2.10801 A4 2.09999 -0.00267 -0.00105 0.01390 0.01136 2.11135 A5 2.14444 0.00655 0.00109 0.02556 0.02519 2.16962 A6 2.03615 -0.00378 0.00021 -0.03294 -0.03418 2.00197 A7 1.90580 -0.00085 0.00030 0.01481 0.01507 1.92087 A8 1.93221 -0.00120 -0.00184 0.01070 0.00862 1.94083 A9 1.91261 0.00541 0.00310 -0.02296 -0.01987 1.89275 A10 1.89385 0.00032 -0.00144 0.00695 0.00540 1.89925 A11 1.90821 -0.00103 0.00054 -0.00054 0.00012 1.90833 A12 1.91091 -0.00271 -0.00073 -0.00865 -0.00939 1.90152 A13 1.90799 -0.00033 -0.00042 0.00488 0.00443 1.91242 A14 1.88673 -0.00024 0.00098 -0.01333 -0.01230 1.87443 A15 1.93431 0.00244 0.00059 0.01746 0.01803 1.95234 A16 1.88796 0.00004 -0.00118 0.00028 -0.00091 1.88705 A17 1.92034 -0.00085 0.00035 -0.00533 -0.00509 1.91525 A18 1.92557 -0.00110 -0.00037 -0.00439 -0.00470 1.92087 A19 2.01625 -0.00020 0.00002 -0.00235 -0.00244 2.01381 A20 2.17890 0.00008 0.00012 -0.00136 -0.00135 2.17755 A21 2.08800 0.00012 -0.00014 0.00353 0.00327 2.09127 A22 2.12633 0.00009 0.00015 -0.00083 -0.00069 2.12563 A23 2.12658 -0.00008 -0.00007 -0.00001 -0.00010 2.12648 A24 2.03027 -0.00001 -0.00008 0.00089 0.00079 2.03106 D1 0.00932 0.00017 -0.00119 -0.01084 -0.01275 -0.00343 D2 3.07074 0.00151 0.00349 0.08773 0.09194 -3.12051 D3 -3.12996 -0.00041 -0.00064 -0.03911 -0.04047 3.11276 D4 -0.06854 0.00093 0.00404 0.05946 0.06422 -0.00432 D5 0.16075 0.00016 0.06745 -0.10026 -0.03241 0.12834 D6 2.24474 -0.00072 0.06476 -0.07581 -0.01045 2.23429 D7 -1.92894 -0.00133 0.06468 -0.09474 -0.02953 -1.95847 D8 -3.05828 0.00148 0.07194 -0.00315 0.06817 -2.99012 D9 -0.97428 0.00060 0.06925 0.02130 0.09012 -0.88417 D10 1.13522 -0.00001 0.06916 0.00237 0.07104 1.20626 D11 -1.09680 0.00085 0.00323 0.16506 0.16828 -0.92853 D12 0.95457 0.00059 0.00215 0.16055 0.16266 1.11724 D13 3.06681 0.00057 0.00269 0.15725 0.15985 -3.05653 D14 3.09817 -0.00076 0.00060 0.16121 0.16183 -3.02318 D15 -1.13363 -0.00102 -0.00048 0.15669 0.15621 -0.97742 D16 0.97860 -0.00104 0.00006 0.15340 0.15340 1.13200 D17 1.02555 0.00108 0.00245 0.15822 0.16076 1.18632 D18 3.07693 0.00081 0.00137 0.15371 0.15515 -3.05110 D19 -1.09402 0.00079 0.00191 0.15041 0.15234 -0.94168 D20 -1.13209 0.00021 0.00069 0.02784 0.02850 -1.10359 D21 2.00145 -0.00014 -0.00002 0.00066 0.00065 2.00209 D22 3.03881 -0.00041 0.00059 0.01383 0.01442 3.05323 D23 -0.11085 -0.00076 -0.00011 -0.01335 -0.01343 -0.12428 D24 0.95704 0.00077 0.00206 0.01958 0.02161 0.97865 D25 -2.19261 0.00042 0.00135 -0.00760 -0.00624 -2.19885 D26 -3.13908 0.00065 0.00088 0.03431 0.03522 -3.10385 D27 0.00864 0.00039 0.00054 0.02389 0.02446 0.03310 D28 -0.00585 0.00029 0.00015 0.00607 0.00619 0.00034 D29 -3.14132 0.00003 -0.00019 -0.00435 -0.00457 3.13729 Item Value Threshold Converged? Maximum Force 0.006545 0.000450 NO RMS Force 0.001436 0.000300 NO Maximum Displacement 0.294803 0.001800 NO RMS Displacement 0.131564 0.001200 NO Predicted change in Energy=-6.591696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314717 -0.264614 -1.347387 2 1 0 3.351747 -0.234883 -1.624944 3 1 0 1.612098 -0.467171 -2.134288 4 6 0 1.906648 -0.092413 -0.107733 5 1 0 2.611093 0.084772 0.688544 6 6 0 0.475639 -0.151803 0.325040 7 1 0 -0.148510 -0.481969 -0.498142 8 1 0 0.345656 -0.834730 1.158901 9 6 0 0.035899 1.271255 0.765328 10 1 0 0.730959 1.653766 1.505433 11 1 0 0.087662 1.913016 -0.110619 12 6 0 -1.363141 1.277483 1.329272 13 1 0 -2.140172 0.994526 0.639473 14 6 0 -1.667356 1.559600 2.577185 15 1 0 -2.677722 1.516486 2.936419 16 1 0 -0.917669 1.841675 3.293571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073943 0.000000 3 H 1.074204 1.827503 0.000000 4 C 1.316403 2.100128 2.081857 0.000000 5 H 2.086846 2.450097 3.044834 1.077819 0.000000 6 C 2.488362 3.475822 2.727507 1.496197 2.179051 7 H 2.614564 3.685449 2.403526 2.127874 3.056931 8 H 3.237857 4.140796 3.547404 2.142917 2.489764 9 C 3.466333 4.356225 3.730188 2.474171 2.836416 10 H 3.785109 4.498309 4.303760 2.652110 2.581463 11 H 3.351334 4.190573 3.476267 2.707483 3.216961 12 C 4.803041 5.765831 4.887956 3.825325 4.198526 13 H 5.037765 6.066317 4.889769 4.256349 4.837828 14 C 5.881065 6.787447 6.087741 4.765651 4.903795 15 H 6.815259 7.760658 6.931777 5.733399 5.922357 16 H 6.035169 6.836066 6.418111 4.825591 4.724937 6 7 8 9 10 6 C 0.000000 7 H 1.084528 0.000000 8 H 1.085638 1.764776 0.000000 9 C 1.553163 2.168907 2.164722 0.000000 10 H 2.172232 3.057637 2.541881 1.084979 0.000000 11 H 2.145647 2.437602 3.037820 1.087115 1.758598 12 C 2.536227 2.812551 2.722215 1.508438 2.134918 13 H 2.873222 2.727806 3.129748 2.197204 3.070485 14 C 3.548729 3.991557 3.434612 2.503407 2.628580 15 H 4.421105 4.710302 4.222393 3.483894 3.699416 16 H 3.837634 4.513094 3.649103 2.761646 2.439410 11 12 13 14 15 11 H 0.000000 12 C 2.140565 0.000000 13 H 2.523788 1.076878 0.000000 14 C 3.229440 1.315075 2.073063 0.000000 15 H 4.133888 2.090016 2.416063 1.073196 0.000000 16 H 3.550253 2.091705 3.042436 1.074620 1.825129 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.925612 -0.165516 -0.184672 2 1 0 3.833816 0.350686 -0.433777 3 1 0 2.955262 -1.238456 -0.227531 4 6 0 1.829802 0.463930 0.183994 5 1 0 1.804523 1.539208 0.253507 6 6 0 0.553072 -0.217441 0.563864 7 1 0 0.704852 -1.290076 0.615038 8 1 0 0.193147 0.131660 1.526772 9 6 0 -0.514353 0.099909 -0.518823 10 1 0 -0.582868 1.173747 -0.657950 11 1 0 -0.171989 -0.340734 -1.451796 12 6 0 -1.868669 -0.453577 -0.151580 13 1 0 -1.923642 -1.526320 -0.074986 14 6 0 -2.931538 0.275941 0.108293 15 1 0 -3.864657 -0.167752 0.398421 16 1 0 -2.911998 1.348566 0.045839 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5632231 1.3886492 1.3719277 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9352155284 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) = -231.691612394 A.U. after 13 cycles Convg = 0.2598D-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 0.000699205 -0.000526891 0.001361221 2 1 -0.000704168 0.001641621 0.000436623 3 1 0.000726291 0.000058505 -0.001420794 4 6 0.007394081 -0.009772571 -0.000542600 5 1 0.001471109 0.001383658 -0.002681478 6 6 -0.004069207 0.007323886 0.000911948 7 1 -0.001046801 -0.001128050 0.001496807 8 1 0.000850877 -0.000015929 -0.001079381 9 6 -0.005220014 0.001528583 0.000392453 10 1 0.000145070 -0.000187020 -0.000648893 11 1 0.000505739 0.000522004 0.001923304 12 6 0.000549207 -0.001708547 -0.001679272 13 1 -0.000461340 0.000299596 0.000163804 14 6 -0.000647455 -0.000084463 0.001165861 15 1 -0.000171430 0.000672902 0.000131338 16 1 -0.000021164 -0.000007282 0.000069058 ------------------------------------------------------------------- Cartesian Forces: Max 0.009772571 RMS 0.002461879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010300214 RMS 0.002161102 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 7 6 DE= 3.51D-04 DEPred=-6.59D-04 R=-5.33D-01 Trust test=-5.33D-01 RLast= 5.20D-01 DXMaxT set to 2.78D-01 ITU= -1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00182 0.00646 0.01195 0.01745 Eigenvalues --- 0.02595 0.03188 0.03201 0.03340 0.04030 Eigenvalues --- 0.04213 0.04759 0.05532 0.07793 0.08925 Eigenvalues --- 0.11615 0.12746 0.13207 0.15643 0.15964 Eigenvalues --- 0.16000 0.16006 0.16075 0.16110 0.21517 Eigenvalues --- 0.22002 0.24013 0.28553 0.31100 0.34173 Eigenvalues --- 0.35168 0.35282 0.35556 0.36279 0.36331 Eigenvalues --- 0.36649 0.36681 0.36754 0.36816 0.41264 Eigenvalues --- 0.62816 0.63868 RFO step: Lambda=-4.47891240D-03 EMin= 2.96249781D-04 Quartic linear search produced a step of -0.62306. Maximum step size ( 0.278) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.16176643 RMS(Int)= 0.01964351 Iteration 2 RMS(Cart)= 0.02612845 RMS(Int)= 0.00189085 Iteration 3 RMS(Cart)= 0.00068725 RMS(Int)= 0.00182798 Iteration 4 RMS(Cart)= 0.00000228 RMS(Int)= 0.00182798 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00182798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02946 -0.00075 -0.00016 -0.00632 -0.00648 2.02298 R2 2.02995 0.00055 0.00110 -0.00335 -0.00225 2.02770 R3 2.48764 -0.00028 -0.00052 0.00721 0.00669 2.49433 R4 2.03678 -0.00079 -0.00231 -0.00154 -0.00385 2.03294 R5 2.82740 0.00971 0.02272 0.01469 0.03741 2.86481 R6 2.04946 -0.00019 -0.00058 0.00211 0.00153 2.05099 R7 2.05156 -0.00092 -0.00377 0.00437 0.00060 2.05216 R8 2.93505 0.00289 -0.00166 0.00383 0.00217 2.93722 R9 2.05031 -0.00042 0.00000 -0.00426 -0.00426 2.04606 R10 2.05435 -0.00122 -0.00393 0.00007 -0.00386 2.05049 R11 2.85054 0.00064 0.00212 -0.02563 -0.02351 2.82703 R12 2.03500 0.00015 -0.00023 0.00398 0.00375 2.03875 R13 2.48513 0.00162 0.00256 -0.01255 -0.01000 2.47514 R14 2.02805 0.00018 0.00051 -0.00294 -0.00243 2.02561 R15 2.03074 0.00003 -0.00014 0.00168 0.00153 2.03227 A1 2.03476 -0.00064 -0.00491 0.00011 -0.00476 2.03001 A2 2.14015 -0.00170 -0.00558 -0.02314 -0.02867 2.11148 A3 2.10801 0.00237 0.01066 0.02243 0.03313 2.14114 A4 2.11135 -0.00406 -0.00708 -0.07611 -0.08272 2.02864 A5 2.16962 0.00241 -0.01569 0.13271 0.11740 2.28703 A6 2.00197 0.00168 0.02129 -0.05916 -0.03755 1.96442 A7 1.92087 -0.00212 -0.00939 0.03545 0.02304 1.94391 A8 1.94083 -0.00384 -0.00537 -0.00805 -0.00934 1.93149 A9 1.89275 0.01030 0.01238 0.16571 0.17509 2.06784 A10 1.89925 0.00074 -0.00336 -0.06858 -0.07657 1.82268 A11 1.90833 -0.00265 -0.00007 -0.03431 -0.04321 1.86511 A12 1.90152 -0.00247 0.00585 -0.09180 -0.08825 1.81328 A13 1.91242 -0.00045 -0.00276 0.00676 0.00387 1.91629 A14 1.87443 0.00130 0.00767 0.03666 0.04408 1.91851 A15 1.95234 -0.00067 -0.01123 -0.00445 -0.01555 1.93679 A16 1.88705 -0.00066 0.00057 -0.00359 -0.00347 1.88358 A17 1.91525 0.00079 0.00317 0.00301 0.00627 1.92152 A18 1.92087 -0.00031 0.00293 -0.03785 -0.03470 1.88617 A19 2.01381 0.00039 0.00152 0.00367 0.00526 2.01907 A20 2.17755 0.00019 0.00084 -0.01029 -0.00938 2.16817 A21 2.09127 -0.00057 -0.00204 0.00621 0.00424 2.09551 A22 2.12563 0.00030 0.00043 -0.00088 -0.00044 2.12519 A23 2.12648 -0.00009 0.00006 -0.00076 -0.00070 2.12578 A24 2.03106 -0.00021 -0.00049 0.00164 0.00115 2.03221 D1 -0.00343 -0.00053 0.00794 -0.00407 0.00485 0.00142 D2 -3.12051 -0.00221 -0.05728 0.13056 0.07230 -3.04821 D3 3.11276 0.00104 0.02521 -0.03306 -0.00687 3.10589 D4 -0.00432 -0.00063 -0.04001 0.10156 0.06057 0.05626 D5 0.12834 0.00225 0.02019 -0.00118 0.02159 0.14993 D6 2.23429 -0.00075 0.00651 -0.06895 -0.06496 2.16933 D7 -1.95847 0.00046 0.01840 -0.08126 -0.06495 -2.02342 D8 -2.99012 0.00075 -0.04247 0.12630 0.08777 -2.90235 D9 -0.88417 -0.00225 -0.05615 0.05853 0.00121 -0.88295 D10 1.20626 -0.00105 -0.04426 0.04622 0.00123 1.20748 D11 -0.92853 0.00056 -0.10485 -0.07809 -0.18197 -1.11050 D12 1.11724 0.00027 -0.10135 -0.05817 -0.15822 0.95902 D13 -3.05653 0.00032 -0.09960 -0.08363 -0.18220 3.04446 D14 -3.02318 -0.00147 -0.10083 -0.19997 -0.29881 2.96119 D15 -0.97742 -0.00177 -0.09733 -0.18006 -0.27506 -1.25248 D16 1.13200 -0.00172 -0.09558 -0.20551 -0.29904 0.83296 D17 1.18632 0.00064 -0.10016 -0.04278 -0.14630 1.04001 D18 -3.05110 0.00034 -0.09667 -0.02287 -0.12255 3.10954 D19 -0.94168 0.00040 -0.09492 -0.04832 -0.14653 -1.08821 D20 -1.10359 -0.00070 -0.01775 0.01211 -0.00574 -1.10933 D21 2.00209 -0.00027 -0.00040 -0.00108 -0.00159 2.00050 D22 3.05323 -0.00023 -0.00898 0.00442 -0.00453 3.04869 D23 -0.12428 0.00020 0.00837 -0.00877 -0.00039 -0.12467 D24 0.97865 0.00028 -0.01346 0.03009 0.01672 0.99537 D25 -2.19885 0.00072 0.00389 0.01691 0.02086 -2.17799 D26 -3.10385 -0.00078 -0.02194 0.01768 -0.00428 -3.10813 D27 0.03310 -0.00025 -0.01524 0.01652 0.00127 0.03437 D28 0.00034 -0.00031 -0.00386 0.00388 0.00004 0.00038 D29 3.13729 0.00022 0.00285 0.00272 0.00559 -3.14031 Item Value Threshold Converged? Maximum Force 0.010300 0.000450 NO RMS Force 0.002161 0.000300 NO Maximum Displacement 0.489556 0.001800 NO RMS Displacement 0.178547 0.001200 NO Predicted change in Energy=-2.885854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325482 -0.404695 -1.462154 2 1 0 3.363826 -0.493945 -1.706847 3 1 0 1.630736 -0.619842 -2.251076 4 6 0 1.940291 -0.086342 -0.240464 5 1 0 2.724209 0.075567 0.478262 6 6 0 0.558534 -0.003781 0.377729 7 1 0 -0.198648 -0.399430 -0.291673 8 1 0 0.495260 -0.633407 1.260262 9 6 0 0.047780 1.379625 0.868846 10 1 0 0.674870 1.736539 1.676105 11 1 0 0.100887 2.101594 0.060564 12 6 0 -1.375267 1.294739 1.322434 13 1 0 -2.093848 1.033477 0.561302 14 6 0 -1.766922 1.480932 2.558345 15 1 0 -2.794719 1.380797 2.845739 16 1 0 -1.074924 1.743169 3.338679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070513 0.000000 3 H 1.073014 1.820889 0.000000 4 C 1.319942 2.083956 2.103094 0.000000 5 H 2.038345 2.346947 3.021351 1.075784 0.000000 6 C 2.582248 3.529219 2.905127 1.515992 2.169459 7 H 2.782317 3.834433 2.689701 2.162338 3.059659 8 H 3.288400 4.129390 3.690391 2.153967 2.466249 9 C 3.715547 4.597894 4.029582 2.638414 3.002732 10 H 4.142230 4.863117 4.678564 2.932136 2.897144 11 H 3.680893 4.528503 3.884627 2.874211 3.340820 12 C 4.933311 5.902114 5.046945 3.917009 4.359440 13 H 5.068845 6.104403 4.951309 4.262758 4.913061 14 C 6.038856 6.958203 6.252029 4.902358 5.145101 15 H 6.925488 7.884693 7.040222 5.839303 6.145497 16 H 6.262913 7.082692 6.644530 5.024828 5.039474 6 7 8 9 10 6 C 0.000000 7 H 1.085338 0.000000 8 H 1.085955 1.716029 0.000000 9 C 1.554310 2.138356 2.098987 0.000000 10 H 2.174403 3.032745 2.412847 1.082726 0.000000 11 H 2.177760 2.543405 3.012480 1.085071 1.752910 12 C 2.513605 2.619157 2.687096 1.495998 2.126813 13 H 2.853898 2.524395 3.157614 2.191112 3.066412 14 C 3.516704 3.757372 3.357517 2.481494 2.608838 15 H 4.387760 4.444338 4.170697 3.462355 3.678675 16 H 3.806212 4.305583 3.526104 2.737280 2.413707 11 12 13 14 15 11 H 0.000000 12 C 2.102941 0.000000 13 H 2.491681 1.078860 0.000000 14 C 3.180070 1.309785 2.072505 0.000000 15 H 4.081823 2.083916 2.414643 1.071908 0.000000 16 H 3.501006 2.087232 3.042317 1.075431 1.825376 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 3.043000 -0.254135 -0.093337 2 1 0 3.971491 0.263548 -0.219462 3 1 0 3.087017 -1.325605 -0.130385 4 6 0 1.922847 0.405640 0.135138 5 1 0 2.003646 1.477283 0.183768 6 6 0 0.524218 -0.086907 0.450517 7 1 0 0.513127 -1.156919 0.631930 8 1 0 0.164571 0.348602 1.378032 9 6 0 -0.612958 0.209764 -0.566683 10 1 0 -0.765406 1.278859 -0.644738 11 1 0 -0.336774 -0.160678 -1.548454 12 6 0 -1.885485 -0.462416 -0.158199 13 1 0 -1.859604 -1.540806 -0.139657 14 6 0 -2.973642 0.174024 0.197327 15 1 0 -3.855333 -0.348009 0.512111 16 1 0 -3.030603 1.247906 0.188273 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5654849 1.3185711 1.3028268 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 211.9544635318 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) = -231.686841753 A.U. after 13 cycles Convg = 0.4518D-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 -0.014827090 -0.000346339 0.003922193 2 1 0.001690137 0.002003113 -0.000704961 3 1 -0.001431609 0.000095648 -0.000871939 4 6 0.008058393 0.002723455 0.013571427 5 1 0.001695230 0.003268778 0.001934793 6 6 -0.017652266 -0.008513566 -0.005325554 7 1 0.003076902 -0.000269034 -0.005874171 8 1 0.008047086 -0.004690357 -0.001409034 9 6 0.012917236 0.009260785 -0.010079593 10 1 0.001258226 0.000911051 0.000361320 11 1 0.003942281 -0.000231847 -0.001760231 12 6 -0.002412850 -0.006270156 -0.003327039 13 1 0.000774998 0.000633370 0.001184143 14 6 -0.003451590 0.001102066 0.007793458 15 1 -0.001161066 0.001002413 0.000761350 16 1 -0.000524018 -0.000679381 -0.000176160 ------------------------------------------------------------------- Cartesian Forces: Max 0.017652266 RMS 0.005730458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021575805 RMS 0.005366686 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 Iteration 1 RMS(Cart)= 0.15689782 RMS(Int)= 0.01761075 Iteration 2 RMS(Cart)= 0.02741586 RMS(Int)= 0.00040283 Iteration 3 RMS(Cart)= 0.00043979 RMS(Int)= 0.00000011 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 8 7 6 DE= 3.51D-04 DEPred=-2.89D-03 R=-1.22D-01 Trust test=-1.22D-01 RLast= 5.20D-01 DXMaxT set to 1.39D-01 ITU= -1 -1 0 0 0 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.62306. Iteration 1 RMS(Cart)= 0.08041976 RMS(Int)= 0.00191619 Iteration 2 RMS(Cart)= 0.00275958 RMS(Int)= 0.00033161 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00033161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02946 -0.00075 -0.00016 0.00000 -0.00664 2.02282 R2 2.02995 0.00055 0.00110 0.00000 -0.00115 2.02881 R3 2.48764 -0.00028 -0.00052 0.00000 0.00617 2.49381 R4 2.03678 -0.00079 -0.00231 0.00000 -0.00616 2.03063 R5 2.82740 0.00971 0.02272 0.00000 0.06012 2.88753 R6 2.04946 -0.00019 -0.00058 0.00000 0.00095 2.05041 R7 2.05156 -0.00092 -0.00377 0.00000 -0.00317 2.04839 R8 2.93505 0.00289 -0.00166 0.00000 0.00051 2.93556 R9 2.05031 -0.00042 0.00000 0.00000 -0.00425 2.04606 R10 2.05435 -0.00122 -0.00393 0.00000 -0.00780 2.04655 R11 2.85054 0.00064 0.00212 0.00000 -0.02139 2.82915 R12 2.03500 0.00015 -0.00023 0.00000 0.00351 2.03851 R13 2.48513 0.00162 0.00256 0.00000 -0.00744 2.47769 R14 2.02805 0.00018 0.00051 0.00000 -0.00192 2.02613 R15 2.03074 0.00003 -0.00014 0.00000 0.00139 2.03213 A1 2.03476 -0.00064 -0.00491 0.00000 -0.00959 2.02517 A2 2.14015 -0.00170 -0.00558 0.00000 -0.03417 2.10598 A3 2.10801 0.00237 0.01066 0.00000 0.04387 2.15188 A4 2.11135 -0.00406 -0.00708 0.00000 -0.08837 2.02299 A5 2.16962 0.00241 -0.01569 0.00000 0.10315 2.27277 A6 2.00197 0.00168 0.02129 0.00000 -0.01482 1.98715 A7 1.92087 -0.00212 -0.00939 0.00000 0.01332 1.93419 A8 1.94083 -0.00384 -0.00537 0.00000 -0.01528 1.92555 A9 1.89275 0.01030 0.01238 0.00000 0.18722 2.07997 A10 1.89925 0.00074 -0.00336 0.00000 -0.07979 1.81947 A11 1.90833 -0.00265 -0.00007 0.00000 -0.04306 1.86527 A12 1.90152 -0.00247 0.00585 0.00000 -0.08250 1.81902 A13 1.91242 -0.00045 -0.00276 0.00000 0.00107 1.91349 A14 1.87443 0.00130 0.00767 0.00000 0.05165 1.92608 A15 1.95234 -0.00067 -0.01123 0.00000 -0.02676 1.92558 A16 1.88705 -0.00066 0.00057 0.00000 -0.00289 1.88416 A17 1.91525 0.00079 0.00317 0.00000 0.00947 1.92472 A18 1.92087 -0.00031 0.00293 0.00000 -0.03158 1.88928 A19 2.01381 0.00039 0.00152 0.00000 0.00678 2.02060 A20 2.17755 0.00019 0.00084 0.00000 -0.00853 2.16902 A21 2.09127 -0.00057 -0.00204 0.00000 0.00221 2.09348 A22 2.12563 0.00030 0.00043 0.00000 -0.00002 2.12561 A23 2.12648 -0.00009 0.00006 0.00000 -0.00065 2.12583 A24 2.03106 -0.00021 -0.00049 0.00000 0.00065 2.03171 D1 -0.00343 -0.00053 0.00794 0.00000 0.01269 0.00925 D2 -3.12051 -0.00221 -0.05728 0.00000 0.01513 -3.10538 D3 3.11276 0.00104 0.02521 0.00000 0.01823 3.13099 D4 -0.00432 -0.00063 -0.04001 0.00000 0.02067 0.01636 D5 0.12834 0.00225 0.02019 0.00000 0.04161 0.16995 D6 2.23429 -0.00075 0.00651 0.00000 -0.05827 2.17602 D7 -1.95847 0.00046 0.01840 0.00000 -0.04636 -2.00483 D8 -2.99012 0.00075 -0.04247 0.00000 0.04499 -2.94513 D9 -0.88417 -0.00225 -0.05615 0.00000 -0.05489 -0.93905 D10 1.20626 -0.00105 -0.04426 0.00000 -0.04298 1.16328 D11 -0.92853 0.00056 -0.10485 0.00000 -0.28684 -1.21537 D12 1.11724 0.00027 -0.10135 0.00000 -0.25949 0.85775 D13 3.22666 0.00032 -0.09960 0.00000 -0.28187 2.94479 D14 3.26000 -0.00147 -0.10083 0.00000 -0.39989 2.86011 D15 -0.97742 -0.00177 -0.09733 0.00000 -0.37254 -1.34996 D16 1.13200 -0.00172 -0.09558 0.00000 -0.39492 0.73709 D17 1.18632 0.00064 -0.10016 0.00000 -0.24624 0.94007 D18 3.23208 0.00034 -0.09667 0.00000 -0.21889 3.01319 D19 -0.94168 0.00040 -0.09492 0.00000 -0.24127 -1.18295 D20 -1.10359 -0.00070 -0.01775 0.00000 -0.02357 -1.12715 D21 2.00209 -0.00027 -0.00040 0.00000 -0.00207 2.00002 D22 3.05323 -0.00023 -0.00898 0.00000 -0.01355 3.03968 D23 -0.12428 0.00020 0.00837 0.00000 0.00794 -0.11634 D24 0.97865 0.00028 -0.01346 0.00000 0.00337 0.98202 D25 -2.19885 0.00072 0.00389 0.00000 0.02486 -2.17399 D26 -3.10385 -0.00078 -0.02194 0.00000 -0.02622 -3.13008 D27 0.03310 -0.00025 -0.01524 0.00000 -0.01397 0.01913 D28 0.00034 -0.00031 -0.00386 0.00000 -0.00381 -0.00347 D29 -3.14589 0.00022 0.00285 0.00000 0.00844 -3.13745 Item Value Threshold Converged? Maximum Force 0.021576 0.000450 NO RMS Force 0.005367 0.000300 NO Maximum Displacement 0.181094 0.001800 NO RMS Displacement 0.080802 0.001200 NO Predicted change in Energy=-4.816390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.272794 -0.423924 -1.488051 2 1 0 3.296026 -0.470224 -1.798978 3 1 0 1.542161 -0.678356 -2.232397 4 6 0 1.960020 -0.091570 -0.249814 5 1 0 2.786666 0.131008 0.399645 6 6 0 0.595871 0.000781 0.432382 7 1 0 -0.180310 -0.418911 -0.199042 8 1 0 0.577842 -0.616469 1.323250 9 6 0 0.083620 1.385030 0.916740 10 1 0 0.676131 1.717615 1.759723 11 1 0 0.182878 2.120507 0.128014 12 6 0 -1.361279 1.300093 1.299393 13 1 0 -2.046049 1.071186 0.497917 14 6 0 -1.813407 1.468544 2.518528 15 1 0 -2.857256 1.388474 2.749908 16 1 0 -1.158160 1.701212 3.338836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070431 0.000000 3 H 1.073597 1.818574 0.000000 4 C 1.319665 2.080432 2.109398 0.000000 5 H 2.033571 2.335567 3.021839 1.074561 0.000000 6 C 2.584668 3.534352 2.908219 1.528013 2.194906 7 H 2.771153 3.827184 2.677453 2.165813 3.076327 8 H 3.288366 4.142248 3.684612 2.158812 2.508121 9 C 3.721266 4.597461 4.037570 2.657457 3.024304 10 H 4.205182 4.931008 4.735789 2.993286 2.970099 11 H 3.667907 4.485184 3.905486 2.862564 3.288100 12 C 4.893727 5.867232 4.981743 3.920178 4.402472 13 H 4.983155 6.015765 4.836400 4.237888 4.924300 14 C 6.027533 6.964624 6.200025 4.933197 5.238257 15 H 6.896557 7.874643 6.960605 5.864726 6.241700 16 H 6.291780 7.138070 6.632701 5.080898 5.163917 6 7 8 9 10 6 C 0.000000 7 H 1.085032 0.000000 8 H 1.083959 1.712073 0.000000 9 C 1.553431 2.137483 2.101310 0.000000 10 H 2.171587 3.022415 2.376576 1.082729 0.000000 11 H 2.180926 2.586023 3.012577 1.082990 1.751597 12 C 2.504068 2.568067 2.726531 1.497121 2.130086 13 H 2.851281 2.487393 3.227097 2.193034 3.069248 14 C 3.508697 3.689808 3.390286 2.484232 2.614502 15 H 4.384143 4.373669 4.225523 3.465439 3.684240 16 H 3.796784 4.238831 3.528163 2.740171 2.420432 11 12 13 14 15 11 H 0.000000 12 C 2.104668 0.000000 13 H 2.491188 1.078736 0.000000 14 C 3.181944 1.311140 2.072411 0.000000 15 H 4.080762 2.085606 2.414579 1.072180 0.000000 16 H 3.504792 2.088416 3.042384 1.075354 1.825259 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 3.025435 -0.313459 -0.094708 2 1 0 3.968152 0.160508 -0.274872 3 1 0 3.029216 -1.387039 -0.099637 4 6 0 1.943996 0.406075 0.138265 5 1 0 2.077434 1.472229 0.124434 6 6 0 0.516506 -0.033938 0.459958 7 1 0 0.476478 -1.100463 0.655450 8 1 0 0.182295 0.419745 1.385940 9 6 0 -0.619368 0.281967 -0.551547 10 1 0 -0.808993 1.347883 -0.564450 11 1 0 -0.328054 -0.017413 -1.550734 12 6 0 -1.865220 -0.462272 -0.183676 13 1 0 -1.802814 -1.537760 -0.239381 14 6 0 -2.979850 0.109513 0.203301 15 1 0 -3.846514 -0.463707 0.467651 16 1 0 -3.076189 1.178704 0.266029 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2022396 1.3212217 1.3033917 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 211.7779251577 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) = -231.686655115 A.U. after 11 cycles Convg = 0.6978D-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 -0.012943464 -0.000720693 0.003673247 2 1 0.001879712 0.000642730 -0.000794832 3 1 -0.001804202 0.000214246 0.000361250 4 6 0.001599745 0.009099756 0.010951737 5 1 0.000698076 0.002066531 0.004169712 6 6 -0.010478701 -0.012492954 -0.007061257 7 1 0.003185850 -0.000378422 -0.006442591 8 1 0.007012679 -0.004744799 -0.000098614 9 6 0.012987255 0.006714529 -0.008522896 10 1 0.000785800 0.001326020 0.000346189 11 1 0.003519911 0.000327862 -0.002799683 12 6 -0.002997661 -0.003089037 -0.001252118 13 1 0.001073534 0.000313421 0.001038281 14 6 -0.003155899 0.000952006 0.005995720 15 1 -0.000891504 0.000249755 0.000690754 16 1 -0.000471131 -0.000480950 -0.000254900 ------------------------------------------------------------------- Cartesian Forces: Max 0.012987255 RMS 0.005075595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022481699 RMS 0.005519686 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 7 9 6 ITU= 0 -1 -1 0 0 0 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.81914. Iteration 1 RMS(Cart)= 0.12240315 RMS(Int)= 0.00522016 Iteration 2 RMS(Cart)= 0.00966149 RMS(Int)= 0.00027816 Iteration 3 RMS(Cart)= 0.00004036 RMS(Int)= 0.00027582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02282 0.00200 0.00523 0.00000 0.00523 2.02805 R2 2.02881 0.00093 0.00239 0.00000 0.00239 2.03120 R3 2.49381 -0.00612 -0.00574 0.00000 -0.00574 2.48807 R4 2.03063 0.00349 0.00201 0.00000 0.00201 2.03263 R5 2.88753 -0.01832 -0.01938 0.00000 -0.01938 2.86814 R6 2.05041 0.00162 -0.00154 0.00000 -0.00154 2.04887 R7 2.04839 0.00250 -0.00236 0.00000 -0.00236 2.04603 R8 2.93556 0.00056 -0.00260 0.00000 -0.00260 2.93296 R9 2.04606 0.00111 0.00349 0.00000 0.00349 2.04955 R10 2.04655 0.00258 0.00122 0.00000 0.00122 2.04777 R11 2.82915 0.00792 0.02031 0.00000 0.02031 2.84946 R12 2.03851 -0.00152 -0.00318 0.00000 -0.00318 2.03533 R13 2.47769 0.00763 0.00946 0.00000 0.00946 2.48715 R14 2.02613 0.00100 0.00225 0.00000 0.00225 2.02837 R15 2.03213 -0.00059 -0.00133 0.00000 -0.00133 2.03080 A1 2.02517 0.00107 0.00140 0.00000 0.00140 2.02658 A2 2.10598 0.00109 0.02065 0.00000 0.02066 2.12664 A3 2.15188 -0.00215 -0.02192 0.00000 -0.02191 2.12996 A4 2.02299 0.01291 0.06307 0.00000 0.06332 2.08631 A5 2.27277 -0.01966 -0.10512 0.00000 -0.10489 2.16788 A6 1.98715 0.00675 0.04014 0.00000 0.04037 2.02752 A7 1.93419 0.00332 -0.02326 0.00000 -0.02289 1.91130 A8 1.92555 0.00016 0.00545 0.00000 0.00482 1.93037 A9 2.07997 -0.02248 -0.13709 0.00000 -0.13678 1.94319 A10 1.81947 -0.00067 0.06093 0.00000 0.06165 1.88111 A11 1.86527 0.01005 0.03518 0.00000 0.03657 1.90184 A12 1.81902 0.01259 0.07527 0.00000 0.07571 1.89473 A13 1.91349 0.00105 -0.00450 0.00000 -0.00448 1.90900 A14 1.92608 -0.00255 -0.03223 0.00000 -0.03221 1.89387 A15 1.92558 -0.00074 0.00715 0.00000 0.00713 1.93272 A16 1.88416 -0.00047 0.00311 0.00000 0.00318 1.88734 A17 1.92472 -0.00089 -0.00359 0.00000 -0.00359 1.92113 A18 1.88928 0.00359 0.02972 0.00000 0.02970 1.91898 A19 2.02060 -0.00163 -0.00356 0.00000 -0.00356 2.01704 A20 2.16902 0.00297 0.00810 0.00000 0.00810 2.17712 A21 2.09348 -0.00135 -0.00449 0.00000 -0.00449 2.08899 A22 2.12561 0.00059 0.00058 0.00000 0.00058 2.12620 A23 2.12583 -0.00009 0.00061 0.00000 0.00061 2.12644 A24 2.03171 -0.00050 -0.00118 0.00000 -0.00118 2.03053 D1 0.00925 -0.00041 0.00005 0.00000 -0.00004 0.00922 D2 -3.10538 -0.00089 -0.08770 0.00000 -0.08762 3.09019 D3 3.13099 0.00041 0.01822 0.00000 0.01813 -3.13407 D4 0.01636 -0.00007 -0.06954 0.00000 -0.06945 -0.05310 D5 0.16995 -0.00085 -0.00754 0.00000 -0.00796 0.16199 D6 2.17602 0.00037 0.05629 0.00000 0.05660 2.23263 D7 -2.00483 0.00075 0.06216 0.00000 0.06247 -1.94236 D8 -2.94513 -0.00141 -0.09269 0.00000 -0.09324 -3.03836 D9 -0.93905 -0.00019 -0.02886 0.00000 -0.02868 -0.96773 D10 1.16328 0.00019 -0.02299 0.00000 -0.02281 1.14047 D11 -1.21537 0.00090 0.09712 0.00000 0.09695 -1.11842 D12 0.85775 -0.00058 0.07931 0.00000 0.07910 0.93685 D13 2.94479 0.00179 0.09995 0.00000 0.09977 3.04457 D14 2.86011 0.00481 0.19501 0.00000 0.19475 3.05486 D15 -1.34996 0.00333 0.17720 0.00000 0.17690 -1.17306 D16 0.73709 0.00570 0.19784 0.00000 0.19757 0.93466 D17 0.94007 -0.00349 0.07002 0.00000 0.07050 1.01057 D18 3.01319 -0.00497 0.05221 0.00000 0.05264 3.06583 D19 -1.18295 -0.00260 0.07285 0.00000 0.07332 -1.10964 D20 -1.12715 0.00038 -0.00404 0.00000 -0.00403 -1.13118 D21 2.00002 0.00047 0.00117 0.00000 0.00118 2.00120 D22 3.03968 0.00013 -0.00071 0.00000 -0.00072 3.03896 D23 -0.11634 0.00022 0.00450 0.00000 0.00449 -0.11185 D24 0.98202 -0.00094 -0.02046 0.00000 -0.02046 0.96156 D25 -2.17399 -0.00084 -0.01525 0.00000 -0.01525 -2.18925 D26 -3.13008 -0.00024 -0.00737 0.00000 -0.00737 -3.13745 D27 0.01913 -0.00037 -0.00859 0.00000 -0.00859 0.01054 D28 -0.00347 -0.00014 -0.00195 0.00000 -0.00195 -0.00542 D29 -3.13745 -0.00027 -0.00317 0.00000 -0.00317 -3.14062 Item Value Threshold Converged? Maximum Force 0.022482 0.000450 NO RMS Force 0.005520 0.000300 NO Maximum Displacement 0.419854 0.001800 NO RMS Displacement 0.125789 0.001200 NO Predicted change in Energy=-1.735896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.243310 -0.319244 -1.413797 2 1 0 3.246879 -0.248047 -1.787343 3 1 0 1.488637 -0.582945 -2.132309 4 6 0 1.955753 -0.097859 -0.148170 5 1 0 2.741912 0.170486 0.535138 6 6 0 0.550253 -0.120725 0.424218 7 1 0 -0.138154 -0.502588 -0.321304 8 1 0 0.500396 -0.774401 1.285893 9 6 0 0.092269 1.298656 0.853739 10 1 0 0.723997 1.651504 1.661650 11 1 0 0.215454 1.969430 0.011630 12 6 0 -1.350072 1.284085 1.293175 13 1 0 -2.067052 1.041757 0.526849 14 6 0 -1.763524 1.531922 2.517866 15 1 0 -2.803969 1.505007 2.780294 16 1 0 -1.078542 1.777961 3.308525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073199 0.000000 3 H 1.074862 1.822793 0.000000 4 C 1.316629 2.091997 2.095307 0.000000 5 H 2.070456 2.413313 3.041978 1.075623 0.000000 6 C 2.506822 3.489843 2.762253 1.517756 2.213702 7 H 2.626505 3.697636 2.435701 2.139679 3.079172 8 H 3.245496 4.155117 3.563338 2.152280 2.545749 9 C 3.519418 4.395358 3.795622 2.535084 2.897392 10 H 3.956076 4.676407 4.468955 2.802311 2.744891 11 H 3.373733 4.164499 3.568205 2.707003 3.145354 12 C 4.776061 5.741862 4.824728 3.862088 4.308022 13 H 4.919111 5.937755 4.727969 4.235249 4.887260 14 C 5.910966 6.841583 6.055851 4.857670 5.107217 15 H 6.811265 7.781341 6.849794 5.813780 6.130128 16 H 6.142743 6.984400 6.462735 4.967332 4.987135 6 7 8 9 10 6 C 0.000000 7 H 1.084217 0.000000 8 H 1.082711 1.750632 0.000000 9 C 1.552056 2.162938 2.156592 0.000000 10 H 2.168460 3.052134 2.464996 1.084575 0.000000 11 H 2.156633 2.519277 3.038676 1.083633 1.755637 12 C 2.517898 2.695828 2.767969 1.507867 2.138348 13 H 2.865690 2.612472 3.235176 2.198981 3.074007 14 C 3.531029 3.852524 3.458644 2.503537 2.633470 15 H 4.409637 4.555976 4.283429 3.484593 3.703967 16 H 3.818010 4.388723 3.619204 2.761613 2.444858 11 12 13 14 15 11 H 0.000000 12 C 2.136100 0.000000 13 H 2.517113 1.077051 0.000000 14 C 3.223195 1.316144 2.072809 0.000000 15 H 4.122876 2.091446 2.415712 1.073368 0.000000 16 H 3.546914 2.092672 3.042510 1.074652 1.825002 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.927088 -0.283393 -0.157788 2 1 0 3.854858 0.145446 -0.485043 3 1 0 2.895702 -1.356306 -0.101198 4 6 0 1.889474 0.463299 0.157361 5 1 0 1.963106 1.533557 0.079317 6 6 0 0.534538 -0.086525 0.564086 7 1 0 0.607876 -1.158270 0.710759 8 1 0 0.209662 0.353580 1.498445 9 6 0 -0.540010 0.202194 -0.517979 10 1 0 -0.681743 1.273737 -0.607479 11 1 0 -0.179283 -0.170968 -1.469235 12 6 0 -1.845519 -0.464838 -0.165309 13 1 0 -1.828370 -1.541658 -0.151061 14 6 0 -2.959424 0.173305 0.124904 15 1 0 -3.863101 -0.349856 0.373479 16 1 0 -3.015590 1.246479 0.120359 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5848723 1.3724403 1.3551109 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2022646654 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) = -231.692254644 A.U. after 12 cycles Convg = 0.3820D-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 0.000396161 -0.000641992 0.000214235 2 1 0.000386782 -0.000570268 0.000169803 3 1 -0.000220474 0.000315957 0.000397037 4 6 -0.004969425 0.002162368 -0.000527679 5 1 -0.000002472 -0.000502181 0.001383623 6 6 0.004598140 0.000274394 -0.003867466 7 1 0.000084735 -0.000687228 -0.000354533 8 1 0.000222144 -0.000953513 0.001249700 9 6 -0.000120561 -0.002211989 0.001325161 10 1 0.000091653 0.000735382 -0.000421928 11 1 0.000251526 0.000682487 -0.000794608 12 6 -0.000533491 0.001754297 0.001115098 13 1 0.000223614 -0.000082602 0.000034705 14 6 -0.000398730 -0.000030980 -0.000096215 15 1 0.000027934 -0.000364960 0.000225972 16 1 -0.000037537 0.000120827 -0.000052906 ------------------------------------------------------------------- Cartesian Forces: Max 0.004969425 RMS 0.001339539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004689159 RMS 0.000821535 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 6 10 ITU= 0 0 -1 -1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00183 0.00648 0.01710 0.01882 Eigenvalues --- 0.03172 0.03200 0.03222 0.03394 0.04277 Eigenvalues --- 0.04458 0.05431 0.05521 0.08858 0.09244 Eigenvalues --- 0.12494 0.12921 0.15303 0.15886 0.15959 Eigenvalues --- 0.16000 0.16012 0.16055 0.19673 0.21264 Eigenvalues --- 0.22160 0.24090 0.28722 0.32706 0.34195 Eigenvalues --- 0.35208 0.35314 0.35563 0.36330 0.36489 Eigenvalues --- 0.36649 0.36669 0.36799 0.36831 0.41677 Eigenvalues --- 0.63204 0.64237 RFO step: Lambda=-5.60499391D-04 EMin= 9.16784202D-04 Quartic linear search produced a step of -0.00614. Iteration 1 RMS(Cart)= 0.08815394 RMS(Int)= 0.00185791 Iteration 2 RMS(Cart)= 0.00313222 RMS(Int)= 0.00002597 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00002595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 0.00026 0.00001 -0.00004 -0.00004 2.02802 R2 2.03120 -0.00019 0.00000 -0.00002 -0.00001 2.03118 R3 2.48807 -0.00048 -0.00001 -0.00099 -0.00100 2.48707 R4 2.03263 0.00075 0.00000 0.00241 0.00241 2.03504 R5 2.86814 -0.00469 -0.00003 -0.01758 -0.01761 2.85053 R6 2.04887 0.00043 0.00000 0.00114 0.00114 2.05001 R7 2.04603 0.00156 0.00000 0.00532 0.00532 2.05134 R8 2.93296 0.00107 0.00000 0.00473 0.00472 2.93768 R9 2.04955 -0.00002 0.00000 -0.00033 -0.00033 2.04922 R10 2.04777 0.00107 0.00000 0.00410 0.00410 2.05187 R11 2.84946 0.00103 0.00003 0.00144 0.00147 2.85093 R12 2.03533 -0.00015 0.00000 -0.00005 -0.00005 2.03528 R13 2.48715 0.00015 0.00001 -0.00001 0.00000 2.48715 R14 2.02837 0.00004 0.00000 -0.00002 -0.00002 2.02835 R15 2.03080 -0.00004 0.00000 0.00004 0.00004 2.03084 A1 2.02658 0.00040 0.00000 0.00360 0.00359 2.03016 A2 2.12664 0.00011 0.00003 -0.00113 -0.00111 2.12553 A3 2.12996 -0.00051 -0.00003 -0.00246 -0.00250 2.12747 A4 2.08631 0.00039 0.00008 0.00167 0.00168 2.08798 A5 2.16788 0.00123 -0.00014 0.01266 0.01244 2.18032 A6 2.02752 -0.00157 0.00005 -0.01317 -0.01319 2.01433 A7 1.91130 0.00013 -0.00003 0.00785 0.00777 1.91907 A8 1.93037 -0.00045 0.00001 -0.01229 -0.01228 1.91809 A9 1.94319 -0.00027 -0.00019 0.00313 0.00290 1.94609 A10 1.88111 -0.00010 0.00008 -0.00182 -0.00172 1.87940 A11 1.90184 0.00073 0.00004 0.00554 0.00553 1.90737 A12 1.89473 -0.00002 0.00010 -0.00241 -0.00233 1.89240 A13 1.90900 -0.00006 -0.00001 0.00031 0.00030 1.90930 A14 1.89387 -0.00068 -0.00004 -0.00088 -0.00094 1.89293 A15 1.93272 0.00179 0.00001 0.00782 0.00782 1.94054 A16 1.88734 -0.00006 0.00000 -0.00780 -0.00780 1.87954 A17 1.92113 -0.00082 0.00000 -0.00143 -0.00145 1.91968 A18 1.91898 -0.00021 0.00004 0.00161 0.00164 1.92062 A19 2.01704 -0.00045 0.00000 -0.00099 -0.00100 2.01604 A20 2.17712 0.00060 0.00001 0.00135 0.00136 2.17847 A21 2.08899 -0.00014 -0.00001 -0.00040 -0.00041 2.08858 A22 2.12620 0.00018 0.00000 0.00116 0.00116 2.12736 A23 2.12644 -0.00008 0.00000 -0.00046 -0.00046 2.12598 A24 2.03053 -0.00009 0.00000 -0.00070 -0.00070 2.02983 D1 0.00922 0.00009 0.00000 -0.00536 -0.00541 0.00381 D2 3.09019 0.00102 -0.00012 0.01795 0.01788 3.10807 D3 -3.13407 -0.00024 0.00003 0.00422 0.00419 -3.12987 D4 -0.05310 0.00068 -0.00009 0.02753 0.02748 -0.02561 D5 0.16199 -0.00013 -0.00001 -0.01950 -0.01945 0.14254 D6 2.23263 -0.00045 0.00007 -0.02435 -0.02425 2.20837 D7 -1.94236 -0.00096 0.00008 -0.03364 -0.03353 -1.97589 D8 -3.03836 0.00082 -0.00012 0.00352 0.00339 -3.03498 D9 -0.96773 0.00051 -0.00004 -0.00132 -0.00141 -0.96914 D10 1.14047 0.00000 -0.00003 -0.01062 -0.01069 1.12977 D11 -1.11842 0.00087 0.00013 0.12412 0.12427 -0.99415 D12 0.93685 0.00038 0.00011 0.11443 0.11455 1.05140 D13 3.04457 0.00078 0.00014 0.12067 0.12081 -3.11781 D14 3.05486 0.00040 0.00027 0.10869 0.10895 -3.11937 D15 -1.17306 -0.00010 0.00024 0.09900 0.09923 -1.07382 D16 0.93466 0.00031 0.00027 0.10523 0.10549 1.04015 D17 1.01057 0.00012 0.00009 0.10915 0.10924 1.11981 D18 3.06583 -0.00037 0.00007 0.09946 0.09952 -3.11783 D19 -1.10964 0.00003 0.00010 0.10569 0.10579 -1.00385 D20 -1.13118 0.00026 -0.00001 0.00338 0.00337 -1.12781 D21 2.00120 -0.00001 0.00000 -0.00246 -0.00246 1.99874 D22 3.03896 -0.00029 0.00000 -0.00118 -0.00119 3.03777 D23 -0.11185 -0.00056 0.00001 -0.00702 -0.00702 -0.11887 D24 0.96156 0.00042 -0.00003 0.00830 0.00828 0.96984 D25 -2.18925 0.00015 -0.00002 0.00247 0.00245 -2.18679 D26 -3.13745 0.00049 -0.00001 0.00808 0.00807 -3.12938 D27 0.01054 0.00025 -0.00001 0.00728 0.00727 0.01781 D28 -0.00542 0.00021 0.00000 0.00202 0.00201 -0.00341 D29 -3.14062 -0.00003 0.00000 0.00122 0.00121 -3.13941 Item Value Threshold Converged? Maximum Force 0.004689 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.205859 0.001800 NO RMS Displacement 0.087926 0.001200 NO Predicted change in Energy=-3.122027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303933 -0.328224 -1.378137 2 1 0 3.332342 -0.276776 -1.680531 3 1 0 1.592669 -0.569998 -2.146878 4 6 0 1.934332 -0.099093 -0.135954 5 1 0 2.676762 0.150839 0.602991 6 6 0 0.508817 -0.111566 0.357131 7 1 0 -0.149912 -0.476137 -0.423893 8 1 0 0.417198 -0.782514 1.205541 9 6 0 0.046281 1.305292 0.798963 10 1 0 0.716956 1.680807 1.563888 11 1 0 0.114764 1.971361 -0.055805 12 6 0 -1.368695 1.278559 1.321590 13 1 0 -2.124363 1.014210 0.601127 14 6 0 -1.715392 1.534258 2.565237 15 1 0 -2.737762 1.490840 2.889230 16 1 0 -0.990383 1.803138 3.311554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073180 0.000000 3 H 1.074856 1.824807 0.000000 4 C 1.316101 2.090866 2.093394 0.000000 5 H 2.072044 2.413941 3.042473 1.076897 0.000000 6 C 2.506099 3.485922 2.766759 1.508437 2.197564 7 H 2.637008 3.707421 2.452361 2.137556 3.072080 8 H 3.231336 4.133188 3.558877 2.137374 2.517904 9 C 3.536259 4.410105 3.819163 2.532016 2.879340 10 H 3.900026 4.604197 4.427503 2.745817 2.665514 11 H 3.439347 4.248136 3.607671 2.757541 3.211252 12 C 4.833060 5.790643 4.921089 3.864240 4.260734 13 H 5.032834 6.053779 4.886468 4.272673 4.878136 14 C 5.930768 6.840030 6.129861 4.825428 5.005524 15 H 6.851138 7.800855 6.954284 5.788617 6.028230 16 H 6.114607 6.923359 6.488329 4.904871 4.849160 6 7 8 9 10 6 C 0.000000 7 H 1.084820 0.000000 8 H 1.085525 1.752295 0.000000 9 C 1.554555 2.169645 2.159124 0.000000 10 H 2.170757 3.058618 2.507233 1.084402 0.000000 11 H 2.159717 2.489134 3.044057 1.085802 1.752273 12 C 2.527387 2.758823 2.729635 1.508645 2.137862 13 H 2.874116 2.677734 3.170657 2.198991 3.073167 14 C 3.539997 3.927763 3.429890 2.505123 2.634482 15 H 4.418089 4.641417 4.237537 3.486336 3.705090 16 H 3.826527 4.455901 3.619692 2.763265 2.446285 11 12 13 14 15 11 H 0.000000 12 C 2.139589 0.000000 13 H 2.522179 1.077024 0.000000 14 C 3.226515 1.316146 2.072543 0.000000 15 H 4.128079 2.092105 2.416371 1.073357 0.000000 16 H 3.548064 2.092429 3.042159 1.074673 1.824615 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955010 -0.210350 -0.148743 2 1 0 3.864596 0.289491 -0.421740 3 1 0 2.979017 -1.284847 -0.162646 4 6 0 1.868136 0.456769 0.176495 5 1 0 1.881721 1.533546 0.167873 6 6 0 0.543128 -0.171072 0.530827 7 1 0 0.654709 -1.246570 0.618509 8 1 0 0.201265 0.204246 1.490322 9 6 0 -0.541730 0.147234 -0.536135 10 1 0 -0.638795 1.222137 -0.641441 11 1 0 -0.211214 -0.249354 -1.491354 12 6 0 -1.871788 -0.456123 -0.158093 13 1 0 -1.901055 -1.532317 -0.127598 14 6 0 -2.952003 0.233668 0.141179 15 1 0 -3.872817 -0.245176 0.414869 16 1 0 -2.961959 1.308087 0.120023 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8159326 1.3653316 1.3487310 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1025226024 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) = -231.692503549 A.U. after 11 cycles Convg = 0.4463D-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 -0.000259587 0.000499075 -0.000188117 2 1 0.000185562 -0.000542551 -0.000041555 3 1 0.000069858 -0.000246239 0.000233304 4 6 0.000001276 0.001967733 -0.000177710 5 1 0.000160193 -0.000499099 0.000108702 6 6 -0.000417866 -0.000507931 -0.000305807 7 1 -0.000044086 -0.000076175 0.000046664 8 1 -0.000172174 0.000284644 0.000178691 9 6 0.000531026 -0.000966854 -0.000026598 10 1 0.000095604 0.000047565 0.000255045 11 1 0.000057888 -0.000345476 0.000065351 12 6 -0.000338102 0.000503716 -0.000228640 13 1 0.000051544 -0.000087200 0.000065716 14 6 0.000084038 0.000137479 0.000008268 15 1 0.000000390 -0.000148435 -0.000003838 16 1 -0.000005564 -0.000020252 0.000010525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967733 RMS 0.000397271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000901984 RMS 0.000260608 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 7 6 10 11 DE= -2.49D-04 DEPred=-3.12D-04 R= 7.97D-01 SS= 1.41D+00 RLast= 3.37D-01 DXNew= 2.3375D-01 1.0119D+00 Trust test= 7.97D-01 RLast= 3.37D-01 DXMaxT set to 2.34D-01 ITU= 1 0 0 -1 -1 0 0 0 1 1 0 Eigenvalues --- 0.00152 0.00192 0.00648 0.01514 0.01742 Eigenvalues --- 0.03010 0.03197 0.03209 0.03435 0.04211 Eigenvalues --- 0.04422 0.05429 0.05543 0.09009 0.09420 Eigenvalues --- 0.12568 0.13083 0.15400 0.15920 0.15999 Eigenvalues --- 0.16005 0.16015 0.16088 0.20500 0.21251 Eigenvalues --- 0.22173 0.23808 0.29253 0.32691 0.34168 Eigenvalues --- 0.35228 0.35289 0.35601 0.36329 0.36490 Eigenvalues --- 0.36657 0.36677 0.36813 0.36873 0.41401 Eigenvalues --- 0.63104 0.64219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.61174920D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90170 0.09830 Iteration 1 RMS(Cart)= 0.04454907 RMS(Int)= 0.00056801 Iteration 2 RMS(Cart)= 0.00103656 RMS(Int)= 0.00006325 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00006325 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02802 0.00016 0.00000 0.00040 0.00040 2.02842 R2 2.03118 -0.00016 0.00000 -0.00040 -0.00040 2.03078 R3 2.48707 0.00005 0.00010 -0.00034 -0.00024 2.48683 R4 2.03504 0.00007 -0.00024 0.00114 0.00091 2.03595 R5 2.85053 0.00018 0.00173 -0.00578 -0.00405 2.84648 R6 2.05001 0.00002 -0.00011 0.00063 0.00052 2.05053 R7 2.05134 -0.00002 -0.00052 0.00215 0.00163 2.05298 R8 2.93768 -0.00090 -0.00046 -0.00058 -0.00104 2.93664 R9 2.04922 0.00026 0.00003 0.00048 0.00051 2.04973 R10 2.05187 -0.00026 -0.00040 0.00078 0.00038 2.05225 R11 2.85093 0.00014 -0.00014 0.00129 0.00115 2.85207 R12 2.03528 -0.00006 0.00000 -0.00021 -0.00021 2.03507 R13 2.48715 -0.00001 0.00000 0.00012 0.00012 2.48728 R14 2.02835 0.00000 0.00000 0.00003 0.00003 2.02838 R15 2.03084 0.00000 0.00000 0.00000 -0.00001 2.03083 A1 2.03016 -0.00002 -0.00035 0.00106 0.00066 2.03082 A2 2.12553 0.00022 0.00011 -0.00015 -0.00009 2.12544 A3 2.12747 -0.00020 0.00025 -0.00080 -0.00060 2.12687 A4 2.08798 0.00011 -0.00016 -0.00002 -0.00048 2.08750 A5 2.18032 -0.00038 -0.00122 0.00454 0.00302 2.18334 A6 2.01433 0.00029 0.00130 -0.00303 -0.00203 2.01230 A7 1.91907 0.00018 -0.00076 0.00561 0.00481 1.92389 A8 1.91809 0.00055 0.00121 -0.00662 -0.00542 1.91267 A9 1.94609 -0.00086 -0.00029 0.00190 0.00159 1.94768 A10 1.87940 -0.00008 0.00017 -0.00286 -0.00267 1.87672 A11 1.90737 0.00037 -0.00054 0.00773 0.00717 1.91454 A12 1.89240 -0.00013 0.00023 -0.00603 -0.00580 1.88660 A13 1.90930 -0.00007 -0.00003 0.00153 0.00150 1.91080 A14 1.89293 -0.00038 0.00009 -0.00230 -0.00220 1.89073 A15 1.94054 0.00053 -0.00077 0.00461 0.00384 1.94437 A16 1.87954 0.00014 0.00077 -0.00275 -0.00199 1.87756 A17 1.91968 -0.00014 0.00014 -0.00064 -0.00050 1.91918 A18 1.92062 -0.00010 -0.00016 -0.00069 -0.00085 1.91977 A19 2.01604 0.00003 0.00010 -0.00062 -0.00054 2.01550 A20 2.17847 -0.00006 -0.00013 0.00072 0.00058 2.17905 A21 2.08858 0.00003 0.00004 -0.00021 -0.00018 2.08840 A22 2.12736 -0.00006 -0.00011 0.00029 0.00017 2.12753 A23 2.12598 0.00004 0.00005 -0.00004 0.00000 2.12598 A24 2.02983 0.00002 0.00007 -0.00023 -0.00016 2.02967 D1 0.00381 0.00021 0.00053 -0.00664 -0.00611 -0.00230 D2 3.10807 0.00071 -0.00176 0.04356 0.04181 -3.13331 D3 -3.12987 -0.00050 -0.00041 -0.02505 -0.02547 3.12785 D4 -0.02561 -0.00001 -0.00270 0.02515 0.02245 -0.00316 D5 0.14254 -0.00037 0.00191 -0.03970 -0.03777 0.10477 D6 2.20837 -0.00003 0.00238 -0.04382 -0.04143 2.16694 D7 -1.97589 -0.00038 0.00330 -0.05457 -0.05127 -2.02717 D8 -3.03498 0.00011 -0.00033 0.00866 0.00833 -3.02665 D9 -0.96914 0.00045 0.00014 0.00454 0.00467 -0.96448 D10 1.12977 0.00010 0.00105 -0.00621 -0.00517 1.12460 D11 -0.99415 -0.00005 -0.01222 -0.04352 -0.05572 -1.04987 D12 1.05140 -0.00013 -0.01126 -0.04726 -0.05852 0.99288 D13 -3.11781 -0.00018 -0.01188 -0.04675 -0.05862 3.10675 D14 -3.11937 0.00004 -0.01071 -0.05708 -0.06780 3.09601 D15 -1.07382 -0.00004 -0.00975 -0.06083 -0.07060 -1.14442 D16 1.04015 -0.00009 -0.01037 -0.06032 -0.07070 0.96945 D17 1.11981 0.00001 -0.01074 -0.05454 -0.06527 1.05454 D18 -3.11783 -0.00007 -0.00978 -0.05829 -0.06807 3.09729 D19 -1.00385 -0.00012 -0.01040 -0.05778 -0.06817 -1.07202 D20 -1.12781 0.00019 -0.00033 0.00905 0.00872 -1.11909 D21 1.99874 0.00009 0.00024 -0.00004 0.00020 1.99894 D22 3.03777 0.00002 0.00012 0.00451 0.00463 3.04239 D23 -0.11887 -0.00009 0.00069 -0.00458 -0.00389 -0.12276 D24 0.96984 -0.00001 -0.00081 0.00870 0.00789 0.97773 D25 -2.18679 -0.00011 -0.00024 -0.00039 -0.00063 -2.18742 D26 -3.12938 0.00018 -0.00079 0.01075 0.00996 -3.11942 D27 0.01781 0.00003 -0.00071 0.00600 0.00528 0.02309 D28 -0.00341 0.00007 -0.00020 0.00131 0.00111 -0.00230 D29 -3.13941 -0.00007 -0.00012 -0.00345 -0.00357 3.14021 Item Value Threshold Converged? Maximum Force 0.000902 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.106276 0.001800 NO RMS Displacement 0.044167 0.001200 NO Predicted change in Energy=-6.165512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.285789 -0.344529 -1.399254 2 1 0 3.310222 -0.315905 -1.718455 3 1 0 1.561528 -0.619728 -2.143950 4 6 0 1.938028 -0.069769 -0.160159 5 1 0 2.695899 0.189828 0.560245 6 6 0 0.528377 -0.096864 0.370002 7 1 0 -0.149862 -0.477369 -0.386727 8 1 0 0.473437 -0.765390 1.224574 9 6 0 0.062903 1.312849 0.829320 10 1 0 0.716068 1.670275 1.618074 11 1 0 0.159194 1.994755 -0.010402 12 6 0 -1.366079 1.290125 1.314432 13 1 0 -2.103799 1.039638 0.570948 14 6 0 -1.743599 1.524649 2.553336 15 1 0 -2.773686 1.476286 2.851184 16 1 0 -1.036875 1.776143 3.322886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073393 0.000000 3 H 1.074644 1.825181 0.000000 4 C 1.315974 2.090882 2.092757 0.000000 5 H 2.072044 2.413634 3.042178 1.077377 0.000000 6 C 2.506013 3.485440 2.767804 1.506294 2.194661 7 H 2.641070 3.711031 2.457021 2.139335 3.072501 8 H 3.216554 4.112275 3.542896 2.132229 2.508608 9 C 3.557340 4.437238 3.849813 2.531165 2.875108 10 H 3.953192 4.669793 4.484611 2.771832 2.688951 11 H 3.453052 4.264454 3.654324 2.729274 3.165165 12 C 4.834493 5.800476 4.917196 3.865339 4.275408 13 H 5.006605 6.032453 4.853739 4.254605 4.874361 14 C 5.945819 6.868547 6.130800 4.843511 5.046118 15 H 6.854187 7.817128 6.938207 5.801614 6.067927 16 H 6.151094 6.977753 6.509853 4.938526 4.907360 6 7 8 9 10 6 C 0.000000 7 H 1.085095 0.000000 8 H 1.086388 1.751499 0.000000 9 C 1.554004 2.174608 2.154958 0.000000 10 H 2.171565 3.062913 2.479149 1.084671 0.000000 11 H 2.157747 2.519630 3.040118 1.086002 1.751379 12 C 2.530740 2.738094 2.759898 1.509251 2.138235 13 H 2.874085 2.652607 3.213643 2.199090 3.073406 14 C 3.543745 3.897698 3.453280 2.506100 2.635504 15 H 4.419806 4.602748 4.267878 3.487246 3.706289 16 H 3.831148 4.430162 3.625376 2.764421 2.447530 11 12 13 14 15 11 H 0.000000 12 C 2.139660 0.000000 13 H 2.524154 1.076914 0.000000 14 C 3.227131 1.316209 2.072401 0.000000 15 H 4.130287 2.092277 2.416379 1.073374 0.000000 16 H 3.548124 2.092481 3.042027 1.074669 1.824535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.960637 -0.233851 -0.139934 2 1 0 3.884899 0.253738 -0.385225 3 1 0 2.973323 -1.308420 -0.140324 4 6 0 1.874984 0.447914 0.157290 5 1 0 1.906527 1.524828 0.158841 6 6 0 0.544720 -0.157559 0.521603 7 1 0 0.634047 -1.235544 0.607624 8 1 0 0.223953 0.222297 1.487552 9 6 0 -0.549801 0.195514 -0.523525 10 1 0 -0.668530 1.272522 -0.573196 11 1 0 -0.212455 -0.142554 -1.498876 12 6 0 -1.868720 -0.452946 -0.180321 13 1 0 -1.874987 -1.529635 -0.201437 14 6 0 -2.962087 0.198219 0.155745 15 1 0 -3.870958 -0.312856 0.410475 16 1 0 -2.994214 1.271880 0.189429 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9902457 1.3601113 1.3426635 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0015903758 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) = -231.692461994 A.U. after 11 cycles Convg = 0.3077D-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 -0.000133420 -0.000156567 -0.000081357 2 1 -0.000116258 0.000444893 -0.000242169 3 1 -0.000016267 0.000162398 -0.000047018 4 6 0.001675782 -0.001580775 0.000824177 5 1 -0.000083789 0.000745841 -0.000491536 6 6 -0.001427123 -0.000010965 0.001578572 7 1 0.000264002 0.000777221 -0.000206448 8 1 -0.000354978 0.000077633 -0.000370703 9 6 -0.000017084 0.000510029 -0.001039866 10 1 0.000207184 -0.000271910 0.000033403 11 1 -0.000383348 -0.000213810 0.000064011 12 6 0.000174484 -0.000695492 0.000117889 13 1 0.000011954 0.000105039 -0.000057986 14 6 0.000226083 -0.000066979 0.000023676 15 1 -0.000031029 0.000203493 -0.000118809 16 1 0.000003807 -0.000030049 0.000014166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675782 RMS 0.000558393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001247399 RMS 0.000318905 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 7 9 6 10 11 12 DE= 4.16D-05 DEPred=-6.17D-05 R=-6.74D-01 Trust test=-6.74D-01 RLast= 2.18D-01 DXMaxT set to 1.17D-01 ITU= -1 1 0 0 -1 -1 0 0 0 1 1 0 Eigenvalues --- 0.00167 0.00253 0.00649 0.01719 0.02056 Eigenvalues --- 0.03074 0.03198 0.03209 0.03694 0.04325 Eigenvalues --- 0.04506 0.05286 0.05461 0.09038 0.09497 Eigenvalues --- 0.12678 0.13199 0.15364 0.15882 0.15999 Eigenvalues --- 0.16008 0.16026 0.16092 0.18140 0.21162 Eigenvalues --- 0.22100 0.23370 0.29625 0.33319 0.34104 Eigenvalues --- 0.35256 0.35413 0.35600 0.36333 0.36525 Eigenvalues --- 0.36650 0.36698 0.36809 0.36833 0.40512 Eigenvalues --- 0.63072 0.64138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.59179919D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36518 0.57498 0.05984 Iteration 1 RMS(Cart)= 0.02596234 RMS(Int)= 0.00019721 Iteration 2 RMS(Cart)= 0.00033944 RMS(Int)= 0.00002175 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002175 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02842 -0.00003 -0.00025 0.00023 -0.00003 2.02839 R2 2.03078 0.00000 0.00025 -0.00024 0.00001 2.03079 R3 2.48683 0.00018 0.00021 0.00005 0.00026 2.48709 R4 2.03595 -0.00021 -0.00072 0.00006 -0.00066 2.03529 R5 2.84648 0.00125 0.00362 0.00100 0.00462 2.85111 R6 2.05053 -0.00029 -0.00040 -0.00022 -0.00062 2.04991 R7 2.05298 -0.00032 -0.00135 -0.00020 -0.00155 2.05143 R8 2.93664 -0.00076 0.00038 -0.00198 -0.00160 2.93504 R9 2.04973 0.00006 -0.00030 0.00044 0.00013 2.04987 R10 2.05225 -0.00022 -0.00048 -0.00048 -0.00096 2.05128 R11 2.85207 -0.00036 -0.00082 0.00026 -0.00055 2.85152 R12 2.03507 0.00001 0.00014 -0.00012 0.00002 2.03509 R13 2.48728 -0.00011 -0.00008 0.00008 0.00001 2.48728 R14 2.02838 -0.00001 -0.00002 0.00003 0.00001 2.02840 R15 2.03083 0.00001 0.00000 -0.00002 -0.00001 2.03082 A1 2.03082 -0.00010 -0.00063 -0.00013 -0.00074 2.03008 A2 2.12544 0.00019 0.00012 0.00122 0.00136 2.12680 A3 2.12687 -0.00008 0.00053 -0.00113 -0.00057 2.12629 A4 2.08750 0.00017 0.00021 0.00064 0.00095 2.08845 A5 2.18334 -0.00076 -0.00266 -0.00201 -0.00457 2.17877 A6 2.01230 0.00060 0.00208 0.00135 0.00353 2.01582 A7 1.92389 0.00006 -0.00352 -0.00045 -0.00399 1.91990 A8 1.91267 0.00027 0.00417 0.00278 0.00697 1.91964 A9 1.94768 -0.00029 -0.00118 -0.00344 -0.00462 1.94306 A10 1.87672 0.00010 0.00180 0.00160 0.00340 1.88012 A11 1.91454 -0.00035 -0.00488 -0.00056 -0.00545 1.90908 A12 1.88660 0.00023 0.00382 0.00028 0.00412 1.89072 A13 1.91080 -0.00021 -0.00097 -0.00063 -0.00160 1.90920 A14 1.89073 0.00021 0.00145 -0.00164 -0.00019 1.89054 A15 1.94437 -0.00030 -0.00290 0.00142 -0.00149 1.94289 A16 1.87756 0.00012 0.00173 0.00093 0.00266 1.88021 A17 1.91918 0.00019 0.00041 0.00020 0.00061 1.91979 A18 1.91977 0.00000 0.00044 -0.00032 0.00012 1.91990 A19 2.01550 0.00005 0.00040 0.00002 0.00043 2.01593 A20 2.17905 -0.00017 -0.00045 -0.00017 -0.00062 2.17843 A21 2.08840 0.00013 0.00014 0.00014 0.00029 2.08868 A22 2.12753 -0.00010 -0.00018 -0.00032 -0.00050 2.12704 A23 2.12598 0.00005 0.00003 0.00022 0.00025 2.12623 A24 2.02967 0.00004 0.00014 0.00010 0.00025 2.02992 D1 -0.00230 -0.00008 0.00420 0.00189 0.00610 0.00380 D2 -3.13331 -0.00079 -0.02761 0.00412 -0.02349 3.12639 D3 3.12785 0.00050 0.01592 -0.00294 0.01298 3.14082 D4 -0.00316 -0.00021 -0.01590 -0.00071 -0.01661 -0.01977 D5 0.10477 0.00001 0.02514 -0.01432 0.01082 0.11559 D6 2.16694 0.00032 0.02775 -0.01094 0.01682 2.18376 D7 -2.02717 0.00061 0.03456 -0.01094 0.02361 -2.00356 D8 -3.02665 -0.00068 -0.00549 -0.01217 -0.01765 -3.04430 D9 -0.96448 -0.00036 -0.00288 -0.00878 -0.01166 -0.97613 D10 1.12460 -0.00008 0.00392 -0.00878 -0.00487 1.11974 D11 -1.04987 -0.00018 0.02794 0.00613 0.03407 -1.01580 D12 0.99288 -0.00004 0.03029 0.00596 0.03626 1.02914 D13 3.10675 -0.00008 0.02999 0.00537 0.03536 -3.14107 D14 3.09601 0.00018 0.03652 0.00942 0.04594 -3.14123 D15 -1.14442 0.00033 0.03888 0.00925 0.04813 -1.09629 D16 0.96945 0.00028 0.03857 0.00866 0.04723 1.01668 D17 1.05454 0.00013 0.03490 0.00765 0.04255 1.09709 D18 3.09729 0.00028 0.03726 0.00748 0.04474 -3.14116 D19 -1.07202 0.00023 0.03695 0.00689 0.04384 -1.02819 D20 -1.11909 -0.00023 -0.00574 0.00113 -0.00461 -1.12370 D21 1.99894 -0.00007 0.00002 0.00073 0.00075 1.99969 D22 3.04239 0.00011 -0.00287 0.00085 -0.00202 3.04038 D23 -0.12276 0.00026 0.00289 0.00045 0.00334 -0.11942 D24 0.97773 -0.00015 -0.00550 -0.00022 -0.00572 0.97201 D25 -2.18742 0.00000 0.00025 -0.00062 -0.00037 -2.18779 D26 -3.11942 -0.00027 -0.00681 0.00046 -0.00635 -3.12577 D27 0.02309 -0.00011 -0.00379 -0.00014 -0.00393 0.01916 D28 -0.00230 -0.00012 -0.00082 0.00004 -0.00078 -0.00308 D29 3.14021 0.00005 0.00219 -0.00056 0.00163 -3.14134 Item Value Threshold Converged? Maximum Force 0.001247 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.072974 0.001800 NO RMS Displacement 0.026068 0.001200 NO Predicted change in Energy=-7.323209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296722 -0.334901 -1.385465 2 1 0 3.322878 -0.291681 -1.697361 3 1 0 1.579791 -0.598795 -2.141270 4 6 0 1.936629 -0.083568 -0.144774 5 1 0 2.684712 0.177078 0.584903 6 6 0 0.515588 -0.106414 0.361606 7 1 0 -0.148825 -0.472291 -0.413901 8 1 0 0.434821 -0.778606 1.210189 9 6 0 0.053548 1.306401 0.811904 10 1 0 0.718092 1.672532 1.587144 11 1 0 0.133958 1.978302 -0.036846 12 6 0 -1.367465 1.283158 1.318991 13 1 0 -2.116187 1.025959 0.588903 14 6 0 -1.726288 1.530533 2.560952 15 1 0 -2.752102 1.486820 2.873910 16 1 0 -1.008325 1.790469 3.317168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 H 1.074650 1.824753 0.000000 4 C 1.316112 2.091775 2.092556 0.000000 5 H 2.072441 2.415724 3.042179 1.077030 0.000000 6 C 2.505375 3.486337 2.763938 1.508741 2.198938 7 H 2.635055 3.705754 2.447023 2.138377 3.073796 8 H 3.225053 4.126962 3.546204 2.138792 2.523158 9 C 3.543181 4.420271 3.831505 2.528486 2.872267 10 H 3.918962 4.629365 4.450002 2.751047 2.666170 11 H 3.441981 4.251981 3.627735 2.740908 3.183916 12 C 4.833059 5.794636 4.919499 3.863623 4.264086 13 H 5.022334 6.045379 4.873800 4.265518 4.875371 14 C 5.936216 6.851844 6.129852 4.831484 5.019315 15 H 6.852121 7.808006 6.947454 5.793338 6.042675 16 H 6.128237 6.945514 6.496266 4.916280 4.868965 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.085567 1.752751 0.000000 9 C 1.553157 2.169631 2.156677 0.000000 10 H 2.169701 3.058756 2.496080 1.084742 0.000000 11 H 2.156490 2.495504 3.040749 1.085492 1.752726 12 C 2.528514 2.751290 2.740609 1.508958 2.138472 13 H 2.874052 2.668498 3.185921 2.199120 3.073707 14 C 3.541572 3.917837 3.439052 2.505438 2.635044 15 H 4.419034 4.628700 4.249306 3.486559 3.705739 16 H 3.828292 4.447437 3.622454 2.763737 2.446918 11 12 13 14 15 11 H 0.000000 12 C 2.139109 0.000000 13 H 2.522235 1.076923 0.000000 14 C 3.226386 1.316213 2.072581 0.000000 15 H 4.128365 2.092002 2.416203 1.073381 0.000000 16 H 3.548169 2.092620 3.042246 1.074662 1.824674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956845 -0.218328 -0.145382 2 1 0 3.873222 0.276283 -0.405681 3 1 0 2.976992 -1.292771 -0.151586 4 6 0 1.869773 0.453678 0.168990 5 1 0 1.888936 1.530529 0.164582 6 6 0 0.543704 -0.170856 0.526479 7 1 0 0.648660 -1.248032 0.599941 8 1 0 0.209468 0.195237 1.492253 9 6 0 -0.544075 0.170297 -0.528342 10 1 0 -0.648865 1.247439 -0.602157 11 1 0 -0.209900 -0.196228 -1.493888 12 6 0 -1.870409 -0.453828 -0.170205 13 1 0 -1.890973 -1.530554 -0.169036 14 6 0 -2.955961 0.218953 0.148164 15 1 0 -3.872554 -0.274814 0.409316 16 1 0 -2.974247 1.293414 0.158034 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9051600 1.3638358 1.3466437 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0923767179 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) = -231.692535006 A.U. after 10 cycles Convg = 0.6950D-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 0.000002251 -0.000104144 -0.000019953 2 1 -0.000010566 0.000027308 -0.000023551 3 1 -0.000002795 0.000036062 -0.000012256 4 6 0.000101193 0.000029692 0.000055261 5 1 -0.000053772 -0.000024856 -0.000022849 6 6 -0.000089102 0.000129445 0.000059053 7 1 0.000052030 -0.000037519 -0.000011732 8 1 0.000015616 -0.000005718 -0.000017011 9 6 -0.000010486 -0.000205362 -0.000008045 10 1 -0.000037073 0.000027076 0.000022831 11 1 -0.000033462 0.000059398 0.000004105 12 6 0.000016368 0.000090383 0.000065350 13 1 0.000002028 -0.000005560 -0.000009558 14 6 0.000045153 -0.000014674 -0.000062503 15 1 0.000002552 -0.000007127 -0.000010370 16 1 0.000000068 0.000005597 -0.000008773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205362 RMS 0.000052883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000093109 RMS 0.000032026 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 7 6 10 11 12 13 DE= -7.30D-05 DEPred=-7.32D-05 R= 9.97D-01 SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.9656D-01 4.1277D-01 Trust test= 9.97D-01 RLast= 1.38D-01 DXMaxT set to 1.97D-01 ITU= 1 -1 1 0 0 -1 -1 0 0 0 1 1 0 Eigenvalues --- 0.00164 0.00306 0.00650 0.01719 0.02139 Eigenvalues --- 0.03167 0.03198 0.03216 0.03732 0.04353 Eigenvalues --- 0.04507 0.05444 0.05518 0.09120 0.09698 Eigenvalues --- 0.12716 0.13177 0.15336 0.15914 0.15998 Eigenvalues --- 0.15999 0.16013 0.16026 0.20048 0.21288 Eigenvalues --- 0.22246 0.23338 0.29392 0.33530 0.34197 Eigenvalues --- 0.35257 0.35459 0.35559 0.36328 0.36542 Eigenvalues --- 0.36658 0.36703 0.36819 0.36932 0.41238 Eigenvalues --- 0.63165 0.64174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.67704375D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92046 0.02638 0.04440 0.00876 Iteration 1 RMS(Cart)= 0.00179372 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02839 0.00000 -0.00002 0.00002 0.00000 2.02840 R2 2.03079 0.00000 0.00002 -0.00001 0.00001 2.03081 R3 2.48709 0.00006 0.00000 0.00009 0.00009 2.48718 R4 2.03529 -0.00006 -0.00002 -0.00016 -0.00017 2.03512 R5 2.85111 0.00004 0.00000 0.00018 0.00019 2.85129 R6 2.04991 -0.00001 0.00001 -0.00005 -0.00004 2.04988 R7 2.05143 -0.00001 -0.00001 -0.00002 -0.00003 2.05140 R8 2.93504 -0.00004 0.00014 -0.00038 -0.00024 2.93480 R9 2.04987 0.00000 -0.00003 0.00005 0.00001 2.04988 R10 2.05128 0.00003 0.00002 0.00006 0.00008 2.05136 R11 2.85152 -0.00007 -0.00003 -0.00020 -0.00023 2.85129 R12 2.03509 0.00001 0.00001 0.00001 0.00002 2.03511 R13 2.48728 -0.00009 -0.00001 -0.00014 -0.00015 2.48714 R14 2.02840 -0.00001 0.00000 -0.00001 -0.00002 2.02838 R15 2.03082 0.00000 0.00000 -0.00001 -0.00001 2.03081 A1 2.03008 -0.00001 -0.00001 -0.00010 -0.00010 2.02998 A2 2.12680 0.00002 -0.00009 0.00024 0.00015 2.12695 A3 2.12629 -0.00001 0.00010 -0.00014 -0.00004 2.12625 A4 2.08845 0.00005 -0.00006 0.00033 0.00028 2.08872 A5 2.17877 -0.00006 0.00009 -0.00050 -0.00040 2.17837 A6 2.01582 0.00001 -0.00006 0.00018 0.00013 2.01595 A7 1.91990 -0.00006 -0.00001 -0.00051 -0.00051 1.91939 A8 1.91964 -0.00003 -0.00016 0.00005 -0.00011 1.91953 A9 1.94306 0.00007 0.00026 -0.00003 0.00022 1.94328 A10 1.88012 0.00000 -0.00011 0.00002 -0.00009 1.88003 A11 1.90908 0.00003 0.00000 0.00033 0.00033 1.90942 A12 1.89072 -0.00001 0.00000 0.00015 0.00016 1.89087 A13 1.90920 0.00001 0.00004 0.00020 0.00024 1.90945 A14 1.89054 0.00002 0.00014 0.00022 0.00036 1.89090 A15 1.94289 0.00008 -0.00015 0.00048 0.00033 1.94321 A16 1.88021 0.00000 -0.00004 -0.00007 -0.00011 1.88010 A17 1.91979 -0.00006 -0.00001 -0.00040 -0.00041 1.91938 A18 1.91990 -0.00006 0.00002 -0.00043 -0.00041 1.91949 A19 2.01593 0.00000 0.00000 0.00000 0.00001 2.01594 A20 2.17843 -0.00003 0.00001 -0.00013 -0.00012 2.17831 A21 2.08868 0.00002 -0.00001 0.00012 0.00011 2.08879 A22 2.12704 -0.00001 0.00002 -0.00009 -0.00007 2.12697 A23 2.12623 0.00000 -0.00002 0.00002 0.00000 2.12623 A24 2.02992 0.00001 0.00000 0.00007 0.00007 2.02999 D1 0.00380 -0.00003 -0.00011 -0.00082 -0.00093 0.00286 D2 3.12639 -0.00003 -0.00051 -0.00025 -0.00076 3.12563 D3 3.14082 0.00003 0.00028 0.00042 0.00070 3.14153 D4 -0.01977 0.00003 -0.00011 0.00099 0.00088 -0.01889 D5 0.11559 0.00003 0.00132 0.00196 0.00327 0.11886 D6 2.18376 -0.00002 0.00108 0.00170 0.00278 2.18654 D7 -2.00356 0.00000 0.00114 0.00191 0.00305 -2.00051 D8 -3.04430 0.00004 0.00093 0.00251 0.00344 -3.04086 D9 -0.97613 -0.00002 0.00069 0.00226 0.00295 -0.97318 D10 1.11974 0.00000 0.00076 0.00246 0.00322 1.12296 D11 -1.01580 -0.00002 -0.00084 0.00001 -0.00082 -1.01662 D12 1.02914 0.00000 -0.00078 0.00016 -0.00062 1.02853 D13 -3.14107 -0.00001 -0.00075 0.00007 -0.00069 3.14143 D14 -3.14123 0.00000 -0.00100 0.00045 -0.00055 3.14140 D15 -1.09629 0.00002 -0.00094 0.00060 -0.00034 -1.09664 D16 1.01668 0.00001 -0.00092 0.00051 -0.00041 1.01627 D17 1.09709 -0.00001 -0.00087 0.00016 -0.00071 1.09637 D18 -3.14116 0.00001 -0.00081 0.00030 -0.00051 3.14152 D19 -1.02819 0.00000 -0.00079 0.00021 -0.00058 -1.02876 D20 -1.12370 0.00000 -0.00013 0.00057 0.00045 -1.12325 D21 1.99969 0.00000 -0.00005 0.00028 0.00023 1.99993 D22 3.04038 -0.00003 -0.00008 0.00028 0.00020 3.04058 D23 -0.11942 -0.00003 0.00000 -0.00001 -0.00001 -0.11943 D24 0.97201 0.00004 -0.00004 0.00087 0.00084 0.97284 D25 -2.18779 0.00004 0.00004 0.00058 0.00062 -2.18717 D26 -3.12577 0.00001 -0.00010 0.00032 0.00023 -3.12554 D27 0.01916 0.00001 -0.00003 0.00031 0.00028 0.01944 D28 -0.00308 0.00000 -0.00001 0.00002 0.00001 -0.00308 D29 -3.14134 0.00000 0.00005 0.00001 0.00006 -3.14128 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.007863 0.001800 NO RMS Displacement 0.001794 0.001200 NO Predicted change in Energy=-3.062333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296049 -0.333725 -1.385703 2 1 0 3.321903 -0.290216 -1.698556 3 1 0 1.578196 -0.594635 -2.141680 4 6 0 1.937077 -0.084551 -0.144201 5 1 0 2.685678 0.173755 0.585643 6 6 0 0.516094 -0.107223 0.362641 7 1 0 -0.148007 -0.474104 -0.412631 8 1 0 0.435742 -0.778961 1.211602 9 6 0 0.053676 1.305638 0.811975 10 1 0 0.717645 1.672465 1.587385 11 1 0 0.134090 1.977403 -0.036936 12 6 0 -1.367387 1.282903 1.318587 13 1 0 -2.115880 1.024910 0.588531 14 6 0 -1.726419 1.531377 2.560187 15 1 0 -2.752289 1.487795 2.872951 16 1 0 -1.008622 1.792165 3.316258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073381 0.000000 3 H 1.074657 1.824704 0.000000 4 C 1.316159 2.091904 2.092583 0.000000 5 H 2.072571 2.416116 3.042240 1.076938 0.000000 6 C 2.505244 3.486342 2.763558 1.508839 2.199039 7 H 2.634386 3.705091 2.446205 2.138080 3.073441 8 H 3.225674 4.127689 3.547348 2.138788 2.522242 9 C 3.541968 4.419369 3.828743 2.528656 2.873990 10 H 3.918598 4.629437 4.448170 2.751819 2.668853 11 H 3.440138 4.250321 3.623640 2.741153 3.186118 12 C 4.831918 5.793729 4.916813 3.863827 4.265531 13 H 5.020817 6.043989 4.870644 4.265473 4.876415 14 C 5.935393 6.851324 6.127638 4.831784 5.020812 15 H 6.851261 7.807420 6.945224 5.793585 6.044002 16 H 6.127699 6.945367 6.494423 4.916705 4.870664 6 7 8 9 10 6 C 0.000000 7 H 1.084748 0.000000 8 H 1.085552 1.752664 0.000000 9 C 1.553032 2.169750 2.156670 0.000000 10 H 2.169772 3.058950 2.496031 1.084748 0.000000 11 H 2.156676 2.496119 3.040950 1.085534 1.752695 12 C 2.528593 2.751558 2.741168 1.508838 2.138076 13 H 2.874028 2.668687 3.186368 2.199024 3.073418 14 C 3.541621 3.918032 3.439662 2.505182 2.634330 15 H 4.419057 4.628863 4.249917 3.486293 3.705026 16 H 3.828354 4.447611 3.623045 2.763444 2.446085 11 12 13 14 15 11 H 0.000000 12 C 2.138739 0.000000 13 H 2.522066 1.076932 0.000000 14 C 3.225752 1.316136 2.072586 0.000000 15 H 4.127752 2.091885 2.416165 1.073373 0.000000 16 H 3.547396 2.092547 3.042235 1.074656 1.824701 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956029 -0.219319 -0.146173 2 1 0 3.872686 0.273748 -0.408416 3 1 0 2.974494 -1.293799 -0.152315 4 6 0 1.870102 0.454387 0.168722 5 1 0 1.890436 1.531122 0.163696 6 6 0 0.543706 -0.168713 0.527910 7 1 0 0.649004 -1.245575 0.605109 8 1 0 0.209475 0.200540 1.492464 9 6 0 -0.543818 0.168912 -0.528124 10 1 0 -0.649276 1.245766 -0.605205 11 1 0 -0.209581 -0.200257 -1.492688 12 6 0 -1.870113 -0.454417 -0.168965 13 1 0 -1.890349 -1.531148 -0.164320 14 6 0 -2.955902 0.219147 0.146610 15 1 0 -3.872492 -0.274010 0.408885 16 1 0 -2.974423 1.293625 0.152907 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8969447 1.3640823 1.3469070 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0988103040 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) = -231.692535267 A.U. after 9 cycles Convg = 0.2317D-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 -0.000002290 0.000040163 0.000001414 2 1 -0.000002354 -0.000013664 0.000001547 3 1 0.000001168 -0.000013818 0.000006860 4 6 0.000028964 -0.000021049 -0.000012783 5 1 -0.000002199 0.000001508 -0.000001103 6 6 -0.000019895 0.000057206 0.000015548 7 1 -0.000004364 -0.000002590 -0.000003778 8 1 0.000000571 0.000000600 -0.000003443 9 6 0.000010230 -0.000055923 -0.000018092 10 1 0.000007161 0.000003299 -0.000001197 11 1 0.000010344 0.000007419 -0.000004532 12 6 -0.000007598 -0.000012759 0.000001690 13 1 -0.000003579 -0.000001110 0.000002147 14 6 -0.000013105 0.000007322 0.000013504 15 1 -0.000002591 0.000007595 0.000002645 16 1 -0.000000462 -0.000004199 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057206 RMS 0.000015822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000045343 RMS 0.000009599 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 7 6 10 11 12 13 14 DE= -2.61D-07 DEPred=-3.06D-07 R= 8.53D-01 Trust test= 8.53D-01 RLast= 8.23D-03 DXMaxT set to 1.97D-01 ITU= 0 1 -1 1 0 0 -1 -1 0 0 0 1 1 0 Eigenvalues --- 0.00175 0.00310 0.00640 0.01726 0.02177 Eigenvalues --- 0.03163 0.03200 0.03320 0.03985 0.04391 Eigenvalues --- 0.04565 0.05415 0.05520 0.09110 0.09441 Eigenvalues --- 0.12729 0.13172 0.15310 0.15885 0.15996 Eigenvalues --- 0.16013 0.16036 0.16099 0.19578 0.21017 Eigenvalues --- 0.22338 0.22543 0.30333 0.33446 0.34180 Eigenvalues --- 0.35196 0.35488 0.35575 0.36343 0.36506 Eigenvalues --- 0.36663 0.36698 0.36815 0.36905 0.41119 Eigenvalues --- 0.63180 0.65064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.44806471D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93017 0.08256 -0.00368 -0.00874 -0.00030 Iteration 1 RMS(Cart)= 0.00030057 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R2 2.03081 0.00000 0.00000 0.00000 -0.00001 2.03080 R3 2.48718 -0.00001 -0.00001 -0.00001 -0.00001 2.48717 R4 2.03512 0.00000 0.00001 -0.00003 -0.00002 2.03510 R5 2.85129 0.00002 0.00000 0.00007 0.00007 2.85136 R6 2.04988 0.00001 0.00000 0.00001 0.00001 2.04989 R7 2.05140 0.00000 0.00000 0.00000 0.00000 2.05139 R8 2.93480 -0.00005 -0.00001 -0.00018 -0.00019 2.93461 R9 2.04988 0.00000 0.00001 0.00001 0.00002 2.04989 R10 2.05136 0.00001 -0.00001 0.00005 0.00003 2.05139 R11 2.85129 0.00003 0.00002 0.00006 0.00008 2.85137 R12 2.03511 0.00000 0.00000 0.00001 0.00000 2.03511 R13 2.48714 0.00002 0.00001 0.00001 0.00002 2.48716 R14 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 R15 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 A1 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 A2 2.12695 0.00001 0.00001 0.00003 0.00003 2.12698 A3 2.12625 -0.00001 -0.00001 -0.00001 -0.00002 2.12623 A4 2.08872 0.00000 -0.00001 0.00004 0.00003 2.08876 A5 2.17837 0.00000 0.00000 -0.00004 -0.00004 2.17832 A6 2.01595 0.00000 0.00001 0.00000 0.00001 2.01596 A7 1.91939 0.00000 0.00003 -0.00008 -0.00005 1.91933 A8 1.91953 -0.00001 0.00004 -0.00011 -0.00007 1.91947 A9 1.94328 0.00001 -0.00006 0.00016 0.00010 1.94338 A10 1.88003 0.00000 0.00002 -0.00005 -0.00003 1.88001 A11 1.90942 0.00000 -0.00003 0.00007 0.00004 1.90946 A12 1.89087 0.00000 -0.00001 0.00002 0.00000 1.89088 A13 1.90945 0.00000 -0.00002 0.00001 -0.00001 1.90943 A14 1.89090 -0.00001 -0.00005 0.00006 0.00001 1.89091 A15 1.94321 0.00002 0.00000 0.00012 0.00012 1.94333 A16 1.88010 0.00000 0.00002 -0.00012 -0.00010 1.88001 A17 1.91938 0.00000 0.00003 -0.00006 -0.00003 1.91936 A18 1.91949 0.00000 0.00002 -0.00002 0.00001 1.91949 A19 2.01594 0.00000 0.00000 0.00001 0.00001 2.01595 A20 2.17831 0.00001 0.00001 0.00002 0.00003 2.17833 A21 2.08879 -0.00001 -0.00001 -0.00003 -0.00003 2.08876 A22 2.12697 0.00001 0.00000 0.00002 0.00002 2.12699 A23 2.12623 0.00000 0.00000 -0.00002 -0.00002 2.12621 A24 2.02999 0.00000 0.00000 0.00000 -0.00001 2.02998 D1 0.00286 0.00001 0.00009 0.00019 0.00028 0.00314 D2 3.12563 0.00001 0.00014 0.00014 0.00028 3.12591 D3 3.14153 -0.00001 -0.00011 -0.00013 -0.00025 3.14128 D4 -0.01889 -0.00001 -0.00006 -0.00018 -0.00024 -0.01914 D5 0.11886 0.00000 -0.00044 0.00001 -0.00043 0.11843 D6 2.18654 0.00000 -0.00036 -0.00017 -0.00053 2.18600 D7 -2.00051 0.00000 -0.00039 -0.00013 -0.00051 -2.00102 D8 -3.04086 0.00000 -0.00039 -0.00004 -0.00042 -3.04129 D9 -0.97318 0.00000 -0.00031 -0.00022 -0.00053 -0.97371 D10 1.12296 0.00000 -0.00034 -0.00017 -0.00051 1.12245 D11 -1.01662 0.00001 0.00002 0.00013 0.00015 -1.01647 D12 1.02853 0.00000 0.00001 0.00002 0.00003 1.02856 D13 3.14143 0.00000 0.00000 0.00012 0.00012 3.14155 D14 3.14140 0.00000 0.00004 0.00008 0.00012 3.14152 D15 -1.09664 -0.00001 0.00003 -0.00002 0.00001 -1.09663 D16 1.01627 0.00000 0.00002 0.00007 0.00009 1.01636 D17 1.09637 0.00000 0.00003 0.00010 0.00013 1.09650 D18 3.14152 0.00000 0.00002 -0.00001 0.00001 3.14153 D19 -1.02876 0.00000 0.00001 0.00008 0.00010 -1.02867 D20 -1.12325 0.00000 -0.00001 0.00016 0.00015 -1.12310 D21 1.99993 0.00000 -0.00001 0.00044 0.00043 2.00036 D22 3.04058 0.00000 0.00000 0.00011 0.00011 3.04069 D23 -0.11943 0.00000 0.00001 0.00039 0.00039 -0.11904 D24 0.97284 0.00000 -0.00006 0.00030 0.00024 0.97308 D25 -2.18717 0.00001 -0.00005 0.00058 0.00052 -2.18664 D26 -3.12554 -0.00001 0.00000 -0.00032 -0.00033 -3.12586 D27 0.01944 -0.00001 -0.00002 -0.00022 -0.00024 0.01920 D28 -0.00308 0.00000 0.00000 -0.00003 -0.00003 -0.00311 D29 -3.14128 0.00000 -0.00002 0.00007 0.00006 -3.14123 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001043 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-2.437196D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0847 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0847 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0855 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3091 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8653 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8254 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6751 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8114 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5055 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9727 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9812 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.342 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7179 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4014 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.339 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4032 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3405 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.338 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.722 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9725 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9785 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5047 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8078 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6791 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8662 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.824 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3096 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1641 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.0853 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9963 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.0826 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.81 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.2794 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.6207 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.2285 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.7591 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.3407 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.248 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.9303 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.9907 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.989 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8328 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.2277 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8174 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.9957 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.9439 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.3575 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.5873 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.2124 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.8428 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.7398 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.3154 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.08 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.1138 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1762 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9823 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296049 -0.333725 -1.385703 2 1 0 3.321903 -0.290216 -1.698556 3 1 0 1.578196 -0.594635 -2.141680 4 6 0 1.937077 -0.084551 -0.144201 5 1 0 2.685678 0.173755 0.585643 6 6 0 0.516094 -0.107223 0.362641 7 1 0 -0.148007 -0.474104 -0.412631 8 1 0 0.435742 -0.778961 1.211602 9 6 0 0.053676 1.305638 0.811975 10 1 0 0.717645 1.672465 1.587385 11 1 0 0.134090 1.977403 -0.036936 12 6 0 -1.367387 1.282903 1.318587 13 1 0 -2.115880 1.024910 0.588531 14 6 0 -1.726419 1.531377 2.560187 15 1 0 -2.752289 1.487795 2.872951 16 1 0 -1.008622 1.792165 3.316258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073381 0.000000 3 H 1.074657 1.824704 0.000000 4 C 1.316159 2.091904 2.092583 0.000000 5 H 2.072571 2.416116 3.042240 1.076938 0.000000 6 C 2.505244 3.486342 2.763558 1.508839 2.199039 7 H 2.634386 3.705091 2.446205 2.138080 3.073441 8 H 3.225674 4.127689 3.547348 2.138788 2.522242 9 C 3.541968 4.419369 3.828743 2.528656 2.873990 10 H 3.918598 4.629437 4.448170 2.751819 2.668853 11 H 3.440138 4.250321 3.623640 2.741153 3.186118 12 C 4.831918 5.793729 4.916813 3.863827 4.265531 13 H 5.020817 6.043989 4.870644 4.265473 4.876415 14 C 5.935393 6.851324 6.127638 4.831784 5.020812 15 H 6.851261 7.807420 6.945224 5.793585 6.044002 16 H 6.127699 6.945367 6.494423 4.916705 4.870664 6 7 8 9 10 6 C 0.000000 7 H 1.084748 0.000000 8 H 1.085552 1.752664 0.000000 9 C 1.553032 2.169750 2.156670 0.000000 10 H 2.169772 3.058950 2.496031 1.084748 0.000000 11 H 2.156676 2.496119 3.040950 1.085534 1.752695 12 C 2.528593 2.751558 2.741168 1.508838 2.138076 13 H 2.874028 2.668687 3.186368 2.199024 3.073418 14 C 3.541621 3.918032 3.439662 2.505182 2.634330 15 H 4.419057 4.628863 4.249917 3.486293 3.705026 16 H 3.828354 4.447611 3.623045 2.763444 2.446085 11 12 13 14 15 11 H 0.000000 12 C 2.138739 0.000000 13 H 2.522066 1.076932 0.000000 14 C 3.225752 1.316136 2.072586 0.000000 15 H 4.127752 2.091885 2.416165 1.073373 0.000000 16 H 3.547396 2.092547 3.042235 1.074656 1.824701 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956029 -0.219319 -0.146173 2 1 0 3.872686 0.273748 -0.408416 3 1 0 2.974494 -1.293799 -0.152315 4 6 0 1.870102 0.454387 0.168722 5 1 0 1.890436 1.531122 0.163696 6 6 0 0.543706 -0.168713 0.527910 7 1 0 0.649004 -1.245575 0.605109 8 1 0 0.209475 0.200540 1.492464 9 6 0 -0.543818 0.168912 -0.528124 10 1 0 -0.649276 1.245766 -0.605205 11 1 0 -0.209581 -0.200257 -1.492688 12 6 0 -1.870113 -0.454417 -0.168965 13 1 0 -1.890349 -1.531148 -0.164320 14 6 0 -2.955902 0.219147 0.146610 15 1 0 -3.872492 -0.274010 0.408885 16 1 0 -2.974423 1.293625 0.152907 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8969447 1.3640823 1.3469070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05403 -0.97641 -0.86632 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65917 -0.63805 -0.61328 Alpha occ. eigenvalues -- -0.56627 -0.56533 -0.52795 -0.49669 -0.48258 Alpha occ. eigenvalues -- -0.46367 -0.37256 -0.35294 Alpha virt. eigenvalues -- 0.18367 0.19663 0.28200 0.28624 0.30481 Alpha virt. eigenvalues -- 0.32311 0.33428 0.34214 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37827 0.39228 0.43777 0.51321 0.53023 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85533 0.90363 0.92871 Alpha virt. eigenvalues -- 0.94057 0.98696 0.99994 1.01557 1.01852 Alpha virt. eigenvalues -- 1.09459 1.10504 1.11893 1.12370 1.12455 Alpha virt. eigenvalues -- 1.19319 1.21511 1.27299 1.30307 1.33137 Alpha virt. eigenvalues -- 1.36146 1.36851 1.39495 1.39597 1.42236 Alpha virt. eigenvalues -- 1.43027 1.46179 1.62116 1.66277 1.72141 Alpha virt. eigenvalues -- 1.76264 1.81107 1.98566 2.16381 2.22793 Alpha virt. eigenvalues -- 2.52941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195564 0.396011 0.399799 0.544562 -0.040986 -0.080093 2 H 0.396011 0.466154 -0.021669 -0.051142 -0.002116 0.002628 3 H 0.399799 -0.021669 0.469532 -0.054800 0.002310 -0.001948 4 C 0.544562 -0.051142 -0.054800 5.268883 0.398244 0.273795 5 H -0.040986 -0.002116 0.002310 0.398244 0.459309 -0.040151 6 C -0.080093 0.002628 -0.001948 0.273795 -0.040151 5.462918 7 H 0.001783 0.000055 0.002261 -0.049631 0.002211 0.391650 8 H 0.000953 -0.000059 0.000057 -0.045499 -0.000555 0.382650 9 C 0.000757 -0.000070 0.000056 -0.082177 -0.000136 0.234656 10 H 0.000182 0.000000 0.000003 -0.000103 0.001401 -0.043491 11 H 0.000920 -0.000010 0.000062 0.000962 0.000209 -0.049115 12 C -0.000055 0.000001 -0.000001 0.004461 -0.000032 -0.082195 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000136 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000756 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.001783 0.000953 0.000757 0.000182 0.000920 -0.000055 2 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 3 H 0.002261 0.000057 0.000056 0.000003 0.000062 -0.000001 4 C -0.049631 -0.045499 -0.082177 -0.000103 0.000962 0.004461 5 H 0.002211 -0.000555 -0.000136 0.001401 0.000209 -0.000032 6 C 0.391650 0.382650 0.234656 -0.043491 -0.049115 -0.082195 7 H 0.499256 -0.022573 -0.043494 0.002812 -0.001043 -0.000104 8 H -0.022573 0.500961 -0.049117 -0.001044 0.003366 0.000962 9 C -0.043494 -0.049117 5.462926 0.391651 0.382652 0.273810 10 H 0.002812 -0.001044 0.391651 0.499251 -0.022568 -0.049629 11 H -0.001043 0.003366 0.382652 -0.022568 0.500963 -0.045504 12 C -0.000104 0.000962 0.273810 -0.049629 -0.045504 5.268917 13 H 0.001402 0.000209 -0.040151 0.002211 -0.000556 0.398246 14 C 0.000183 0.000922 -0.080117 0.001783 0.000956 0.544547 15 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051141 16 H 0.000003 0.000062 -0.001950 0.002262 0.000057 -0.054806 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 0.000001 -0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000136 0.000756 -0.000070 0.000056 7 H 0.001402 0.000183 0.000000 0.000003 8 H 0.000209 0.000922 -0.000010 0.000062 9 C -0.040151 -0.080117 0.002628 -0.001950 10 H 0.002211 0.001783 0.000055 0.002262 11 H -0.000556 0.000956 -0.000059 0.000057 12 C 0.398246 0.544547 -0.051141 -0.054806 13 H 0.459297 -0.040980 -0.002116 0.002310 14 C -0.040980 5.195578 0.396012 0.399805 15 H -0.002116 0.396012 0.466150 -0.021668 16 H 0.002310 0.399805 -0.021668 0.469532 Mulliken atomic charges: 1 1 C -0.419400 2 H 0.210217 3 H 0.204338 4 C -0.207468 5 H 0.220290 6 C -0.451911 7 H 0.215227 8 H 0.228714 9 C -0.451923 10 H 0.215223 11 H 0.228709 12 C -0.207476 13 H 0.220295 14 C -0.419391 15 H 0.210218 16 H 0.204338 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004845 4 C 0.012822 6 C -0.007969 9 C -0.007991 12 C 0.012819 14 C -0.004836 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.1445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9021 YY= -36.1935 ZZ= -42.0923 XY= -0.0394 XZ= -1.6309 YZ= 0.2324 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1605 YY= 2.8691 ZZ= -3.0296 XY= -0.0394 XZ= -1.6309 YZ= 0.2324 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0025 YYY= -0.0004 ZZZ= -0.0009 XYY= -0.0003 XXY= -0.0009 XXZ= 0.0014 XZZ= -0.0016 YZZ= 0.0000 YYZ= -0.0006 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0054 YYYY= -93.2238 ZZZZ= -87.8839 XXXY= 3.8607 XXXZ= -36.2812 YYYX= -1.7138 YYYZ= 0.1031 ZZZX= -1.0306 ZZZY= 1.3305 XXYY= -183.1746 XXZZ= -217.8446 YYZZ= -33.4086 XXYZ= -1.2772 YYXZ= -0.6174 ZZXY= -0.2031 N-N= 2.130988103040D+02 E-N=-9.643726906835D+02 KE= 2.312828989394D+02 1|1|UNPC-CHWS-270|FOpt|RHF|3-21G|C6H10|RG2010|04-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Conformer4_321G||0,1|C,2.2960489805,-0.333724 9511,-1.3857028075|H,3.3219031708,-0.2902155741,-1.6985561105|H,1.5781 963461,-0.5946345246,-2.1416796671|C,1.9370774751,-0.0845510647,-0.144 2006962|H,2.6856777567,0.1737545567,0.5856426267|C,0.5160942974,-0.107 222792,0.3626407697|H,-0.1480074494,-0.4741037036,-0.4126308184|H,0.43 57415107,-0.7789606779,1.2116018197|C,0.0536755623,1.3056376381,0.8119 749513|H,0.7176449081,1.6724647842,1.5873852153|H,0.1340904165,1.97740 28923,-0.0369356|C,-1.3673870068,1.2829029407,1.3185865814|H,-2.115879 562,1.0249104159,0.5885310746|C,-1.7264185769,1.531377011,2.5601865317 |H,-2.7522885623,1.4877945108,2.8729511137|H,-1.0086224568,1.792164838 6,3.3162584057||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6925353|RMS D=2.317e-009|RMSF=1.582e-005|Dipole=-0.0000246,0.0000737,-0.0000128|Qu adrupole=1.1452961,-2.5422237,1.3969276,0.7853457,0.6446492,0.6516293| PG=C01 [X(C6H10)]||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 16:28:28 2013.