Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_Gauche_2.chk Default route: MaxDisk=10GB -------------------------------- # 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=3,69=1/1; 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; ------- gauche2 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60319 1.05662 -0.27391 C 0.75941 1.09825 0.47076 C -1.64021 0.2754 0.4953 C -2.21907 -0.82989 0.07536 H -1.89862 0.67913 1.46004 H -1.98757 -1.26191 -0.88078 H -2.95069 -1.34613 0.66741 H -0.45885 0.62336 -1.25659 H -0.95365 2.07657 -0.40719 C 1.06754 1.8604 1.60398 C 2.39346 1.8604 1.60398 H 2.98705 0.93636 1.60396 H 2.98708 2.78441 1.604 H 0.39937 2.3268 2.29745 H 1.47721 1.38702 -0.26835 H 0.96173 0.0847 0.7477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5534 estimate D2E/DX2 ! ! R2 R(1,3) 1.5091 estimate D2E/DX2 ! ! R3 R(1,8) 1.0836 estimate D2E/DX2 ! ! R4 R(1,9) 1.0867 estimate D2E/DX2 ! ! R5 R(2,10) 1.4 estimate D2E/DX2 ! ! R6 R(2,15) 1.07 estimate D2E/DX2 ! ! R7 R(2,16) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3165 estimate D2E/DX2 ! ! R9 R(3,5) 1.0773 estimate D2E/DX2 ! ! R10 R(4,6) 1.0745 estimate D2E/DX2 ! ! R11 R(4,7) 1.0734 estimate D2E/DX2 ! ! R12 R(10,11) 1.3259 estimate D2E/DX2 ! ! R13 R(10,14) 1.07 estimate D2E/DX2 ! ! R14 R(11,12) 1.0983 estimate D2E/DX2 ! ! R15 R(11,13) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.8581 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.184 estimate D2E/DX2 ! ! A3 A(2,1,9) 108.4543 estimate D2E/DX2 ! ! A4 A(3,1,8) 110.2907 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.0735 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.8792 estimate D2E/DX2 ! ! A7 A(1,2,10) 126.5617 estimate D2E/DX2 ! ! A8 A(1,2,15) 105.3403 estimate D2E/DX2 ! ! A9 A(1,2,16) 105.3403 estimate D2E/DX2 ! ! A10 A(10,2,15) 105.3403 estimate D2E/DX2 ! ! A11 A(10,2,16) 105.3403 estimate D2E/DX2 ! ! A12 A(15,2,16) 107.9139 estimate D2E/DX2 ! ! A13 A(1,3,4) 125.0434 estimate D2E/DX2 ! ! A14 A(1,3,5) 115.2958 estimate D2E/DX2 ! ! A15 A(4,3,5) 119.66 estimate D2E/DX2 ! ! A16 A(3,4,6) 121.7837 estimate D2E/DX2 ! ! A17 A(3,4,7) 121.8388 estimate D2E/DX2 ! ! A18 A(6,4,7) 116.3771 estimate D2E/DX2 ! ! A19 A(2,10,11) 102.7145 estimate D2E/DX2 ! ! A20 A(2,10,14) 128.6427 estimate D2E/DX2 ! ! A21 A(11,10,14) 128.6427 estimate D2E/DX2 ! ! A22 A(10,11,12) 122.7159 estimate D2E/DX2 ! ! A23 A(10,11,13) 122.718 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,10) -74.3339 estimate D2E/DX2 ! ! D2 D(3,1,2,15) 162.6427 estimate D2E/DX2 ! ! D3 D(3,1,2,16) 48.6895 estimate D2E/DX2 ! ! D4 D(8,1,2,10) 163.3097 estimate D2E/DX2 ! ! D5 D(8,1,2,15) 40.2863 estimate D2E/DX2 ! ! D6 D(8,1,2,16) -73.6669 estimate D2E/DX2 ! ! D7 D(9,1,2,10) 46.0006 estimate D2E/DX2 ! ! D8 D(9,1,2,15) -77.0228 estimate D2E/DX2 ! ! D9 D(9,1,2,16) 169.024 estimate D2E/DX2 ! ! D10 D(2,1,3,4) -117.2015 estimate D2E/DX2 ! ! D11 D(2,1,3,5) 62.4565 estimate D2E/DX2 ! ! D12 D(8,1,3,4) 4.5204 estimate D2E/DX2 ! ! D13 D(8,1,3,5) -175.8215 estimate D2E/DX2 ! ! D14 D(9,1,3,4) 122.8261 estimate D2E/DX2 ! ! D15 D(9,1,3,5) -57.5159 estimate D2E/DX2 ! ! D16 D(1,2,10,11) -162.2179 estimate D2E/DX2 ! ! D17 D(1,2,10,14) 17.7821 estimate D2E/DX2 ! ! D18 D(15,2,10,11) -39.1945 estimate D2E/DX2 ! ! D19 D(15,2,10,14) 140.8055 estimate D2E/DX2 ! ! D20 D(16,2,10,11) 74.7587 estimate D2E/DX2 ! ! D21 D(16,2,10,14) -105.2413 estimate D2E/DX2 ! ! D22 D(1,3,4,6) -0.3963 estimate D2E/DX2 ! ! D23 D(1,3,4,7) 179.8644 estimate D2E/DX2 ! ! D24 D(5,3,4,6) 179.9595 estimate D2E/DX2 ! ! D25 D(5,3,4,7) 0.2202 estimate D2E/DX2 ! ! D26 D(2,10,11,12) -56.076 estimate D2E/DX2 ! ! D27 D(2,10,11,13) 123.9245 estimate D2E/DX2 ! ! D28 D(14,10,11,12) 123.924 estimate D2E/DX2 ! ! D29 D(14,10,11,13) -56.0755 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603187 1.056624 -0.273906 2 6 0 0.759414 1.098247 0.470756 3 6 0 -1.640212 0.275395 0.495302 4 6 0 -2.219073 -0.829888 0.075364 5 1 0 -1.898619 0.679128 1.460043 6 1 0 -1.987573 -1.261915 -0.880785 7 1 0 -2.950694 -1.346133 0.667405 8 1 0 -0.458845 0.623355 -1.256594 9 1 0 -0.953649 2.076570 -0.407189 10 6 0 1.067544 1.860395 1.603975 11 6 0 2.393460 1.860395 1.603975 12 1 0 2.987045 0.936357 1.603956 13 1 0 2.987076 2.784409 1.604001 14 1 0 0.399370 2.326796 2.297454 15 1 0 1.477212 1.387025 -0.268347 16 1 0 0.961726 0.084702 0.747697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553363 0.000000 3 C 1.509113 2.536906 0.000000 4 C 2.508387 3.570073 1.316464 0.000000 5 H 2.197095 2.866965 1.077265 2.072958 0.000000 6 H 2.767752 3.865613 2.092271 1.074458 3.042209 7 H 3.488567 4.447310 2.091969 1.073448 2.415951 8 H 1.083620 2.166429 2.141458 2.642807 3.075090 9 H 1.086682 2.159280 2.128401 3.206502 2.516420 10 C 2.638907 1.400000 3.327661 4.513993 3.195972 11 C 3.626621 2.129592 4.473466 5.554254 4.453993 12 H 4.053468 2.504535 4.803904 5.706127 4.894548 13 H 4.404744 3.014941 5.379235 6.519499 5.321931 14 H 3.038149 2.230648 3.408209 4.664609 2.949037 15 H 2.106480 1.070000 3.396648 4.323814 3.858068 16 H 2.106480 1.070000 2.621097 3.377275 3.007050 6 7 8 9 10 6 H 0.000000 7 H 1.825264 0.000000 8 H 2.456112 3.713484 0.000000 9 H 3.526865 4.105830 1.754467 0.000000 10 C 5.025594 5.225440 3.470301 2.859499 0.000000 11 C 5.925902 6.302299 4.224781 3.910838 1.325916 12 H 5.979395 6.429902 4.489419 4.568792 2.130336 13 H 6.877066 7.293539 4.972679 4.480540 2.130353 14 H 5.355142 5.231672 4.033547 3.034529 1.070000 15 H 4.404168 5.286978 2.303941 2.530580 1.974208 16 H 3.628181 4.166625 2.515025 2.994989 1.974208 11 12 13 14 15 11 C 0.000000 12 H 1.098267 0.000000 13 H 1.098263 1.848052 0.000000 14 H 2.162138 3.018331 2.717814 0.000000 15 H 2.137564 2.447083 2.781737 2.937388 0.000000 16 H 2.436424 2.358054 3.481914 2.782980 1.730351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669051 0.734900 -0.469970 2 6 0 -0.705632 0.397847 0.170011 3 6 0 1.675114 -0.369024 -0.254077 4 6 0 2.796301 -0.247760 0.425124 5 1 0 1.421434 -1.316565 -0.699398 6 1 0 3.083140 0.681112 0.882706 7 1 0 3.475409 -1.069886 0.548461 8 1 0 1.037008 1.665325 -0.053859 9 1 0 0.525198 0.880528 -1.537199 10 6 0 -1.648727 -0.516983 -0.313372 11 6 0 -2.756222 -0.156775 0.320472 12 1 0 -2.821278 -0.098260 1.415248 13 1 0 -3.682788 0.107223 -0.206749 14 1 0 -1.510254 -1.309564 -1.018738 15 1 0 -1.224277 1.331504 0.234748 16 1 0 -0.482908 0.075354 1.165648 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1577846 1.5304148 1.4934915 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5209149749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722741. 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. SCF Done: E(RHF) = -231.563362539 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.9996 ********************************************************************** 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 -- -11.17149 -11.16867 -11.16634 -11.15858 -11.15608 Alpha occ. eigenvalues -- -11.15213 -1.12720 -1.06485 -0.96763 -0.85611 Alpha occ. eigenvalues -- -0.77500 -0.74855 -0.65130 -0.63793 -0.61827 Alpha occ. eigenvalues -- -0.58605 -0.57372 -0.52892 -0.50008 -0.49081 Alpha occ. eigenvalues -- -0.46742 -0.36025 -0.28244 Alpha virt. eigenvalues -- 0.11777 0.19449 0.28331 0.28939 0.30611 Alpha virt. eigenvalues -- 0.32027 0.33390 0.34313 0.36517 0.38338 Alpha virt. eigenvalues -- 0.39862 0.40843 0.46752 0.50721 0.52133 Alpha virt. eigenvalues -- 0.56335 0.60052 0.83912 0.93282 0.95384 Alpha virt. eigenvalues -- 0.97596 0.99966 1.01427 1.03378 1.04505 Alpha virt. eigenvalues -- 1.08498 1.10134 1.12465 1.12852 1.15525 Alpha virt. eigenvalues -- 1.19113 1.25115 1.27182 1.29334 1.32719 Alpha virt. eigenvalues -- 1.33587 1.36499 1.38428 1.39536 1.40022 Alpha virt. eigenvalues -- 1.43714 1.46377 1.47734 1.61490 1.65798 Alpha virt. eigenvalues -- 1.75280 1.85658 1.99717 2.09151 2.26743 Alpha virt. eigenvalues -- 2.51188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.416049 0.228668 0.264630 -0.078019 -0.040114 -0.001886 2 C 0.228668 5.704975 -0.094249 0.000115 -0.000710 0.000046 3 C 0.264630 -0.094249 5.293319 0.547326 0.397987 -0.055344 4 C -0.078019 0.000115 0.547326 5.191695 -0.040884 0.400120 5 H -0.040114 -0.000710 0.397987 -0.040884 0.462240 0.002336 6 H -0.001886 0.000046 -0.055344 0.400120 0.002336 0.470712 7 H 0.002578 -0.000077 -0.051528 0.396822 -0.002139 -0.021678 8 H 0.399997 -0.039708 -0.050392 0.001930 0.002172 0.002301 9 H 0.386932 -0.054566 -0.050969 0.001033 -0.000389 0.000065 10 C -0.037506 0.175198 0.003650 0.000075 0.000977 0.000001 11 C 0.007750 -0.254886 -0.000346 -0.000002 0.000002 0.000000 12 H 0.000359 -0.010680 -0.000023 0.000000 0.000001 0.000000 13 H -0.000215 0.009545 0.000003 0.000000 0.000000 0.000000 14 H -0.001019 -0.034229 0.000164 0.000000 0.000309 0.000000 15 H -0.051771 0.454527 0.004751 -0.000026 -0.000032 -0.000002 16 H -0.031342 0.352680 -0.004956 0.001154 0.000389 0.000078 7 8 9 10 11 12 1 C 0.002578 0.399997 0.386932 -0.037506 0.007750 0.000359 2 C -0.000077 -0.039708 -0.054566 0.175198 -0.254886 -0.010680 3 C -0.051528 -0.050392 -0.050969 0.003650 -0.000346 -0.000023 4 C 0.396822 0.001930 0.001033 0.000075 -0.000002 0.000000 5 H -0.002139 0.002172 -0.000389 0.000977 0.000002 0.000001 6 H -0.021678 0.002301 0.000065 0.000001 0.000000 0.000000 7 H 0.466888 0.000046 -0.000066 0.000002 0.000000 0.000000 8 H 0.000046 0.485715 -0.023026 0.002584 -0.000082 -0.000001 9 H -0.000066 -0.023026 0.516806 -0.000008 0.000334 0.000006 10 C 0.000002 0.002584 -0.000008 5.513525 0.539197 -0.070760 11 C 0.000000 -0.000082 0.000334 0.539197 5.406665 0.393617 12 H 0.000000 -0.000001 0.000006 -0.070760 0.393617 0.499416 13 H 0.000000 0.000002 -0.000003 -0.056457 0.369821 -0.033485 14 H 0.000000 0.000002 0.000941 0.388873 -0.023258 0.002450 15 H 0.000001 -0.002977 -0.000565 -0.084482 -0.048665 -0.003337 16 H -0.000022 -0.000923 0.004121 -0.085356 0.012892 0.005175 13 14 15 16 1 C -0.000215 -0.001019 -0.051771 -0.031342 2 C 0.009545 -0.034229 0.454527 0.352680 3 C 0.000003 0.000164 0.004751 -0.004956 4 C 0.000000 0.000000 -0.000026 0.001154 5 H 0.000000 0.000309 -0.000032 0.000389 6 H 0.000000 0.000000 -0.000002 0.000078 7 H 0.000000 0.000000 0.000001 -0.000022 8 H 0.000002 0.000002 -0.002977 -0.000923 9 H -0.000003 0.000941 -0.000565 0.004121 10 C -0.056457 0.388873 -0.084482 -0.085356 11 C 0.369821 -0.023258 -0.048665 0.012892 12 H -0.033485 0.002450 -0.003337 0.005175 13 H 0.512173 -0.002612 0.002242 -0.000314 14 H -0.002612 0.423165 0.000952 0.003876 15 H 0.002242 0.000952 0.508678 -0.027599 16 H -0.000314 0.003876 -0.027599 0.527740 Mulliken charges: 1 1 C -0.465091 2 C -0.436648 3 C -0.204025 4 C -0.421340 5 H 0.217856 6 H 0.203252 7 H 0.209173 8 H 0.222360 9 H 0.219355 10 C -0.289513 11 C -0.403039 12 H 0.217263 13 H 0.199300 14 H 0.240385 15 H 0.248305 16 H 0.242407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023376 2 C 0.054064 3 C 0.013831 4 C -0.008915 10 C -0.049128 11 C 0.013523 Electronic spatial extent (au): = 844.6950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0173 Y= 0.2241 Z= -0.0619 Tot= 0.2331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4633 YY= -38.2968 ZZ= -39.3594 XY= -1.2112 XZ= 0.8447 YZ= 1.4078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0902 YY= 1.0764 ZZ= 0.0138 XY= -1.2112 XZ= 0.8447 YZ= 1.4078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1393 YYY= 0.4939 ZZZ= 0.4143 XYY= 4.8623 XXY= 3.4960 XXZ= 6.6132 XZZ= -3.3546 YZZ= -0.4548 YYZ= -1.9430 XYZ= 0.3792 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -957.2702 YYYY= -116.4875 ZZZZ= -96.6044 XXXY= -27.3441 XXXZ= 21.6295 YYYX= -3.8070 YYYZ= 5.6479 ZZZX= -4.9277 ZZZY= 0.8863 XXYY= -179.8569 XXZZ= -177.2676 YYZZ= -35.9423 XXYZ= 3.1982 YYXZ= 4.5236 ZZXY= 3.1858 N-N= 2.175209149749D+02 E-N=-9.734067348927D+02 KE= 2.316578111195D+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 -0.009620552 0.009508335 0.016333915 2 6 -0.049871423 -0.086056471 -0.075981701 3 6 -0.001664676 0.001557024 -0.000628842 4 6 0.000118224 0.000464541 0.000459521 5 1 -0.000253918 -0.000478126 0.000121472 6 1 -0.000212317 -0.000009425 -0.000303221 7 1 0.000454027 -0.000381215 0.000105607 8 1 0.002331613 -0.000688077 0.001947744 9 1 -0.000927047 0.000601597 -0.002067442 10 6 0.018248413 0.033631302 0.041839662 11 6 0.057896822 0.046284262 0.059156533 12 1 -0.010095182 0.010543461 -0.040522159 13 1 -0.002156427 -0.011808536 0.040612086 14 1 -0.000464497 0.027183271 -0.017576658 15 1 -0.008195182 -0.007839692 -0.014897979 16 1 0.004412122 -0.022512251 -0.008598538 ------------------------------------------------------------------- Cartesian Forces: Max 0.086056471 RMS 0.026612068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139171419 RMS 0.028021324 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 0.00645 0.01714 0.02089 0.02481 Eigenvalues --- 0.03069 0.03069 0.03194 0.03194 0.03299 Eigenvalues --- 0.04158 0.05440 0.05536 0.09172 0.11696 Eigenvalues --- 0.12727 0.14183 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21976 0.22000 Eigenvalues --- 0.22000 0.22274 0.27367 0.31440 0.33875 Eigenvalues --- 0.33875 0.35199 0.35560 0.36327 0.36672 Eigenvalues --- 0.36798 0.37230 0.37230 0.37230 0.45621 Eigenvalues --- 0.60481 0.62821 RFO step: Lambda=-1.40863662D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.14578563 RMS(Int)= 0.00834949 Iteration 2 RMS(Cart)= 0.01584800 RMS(Int)= 0.00042562 Iteration 3 RMS(Cart)= 0.00018125 RMS(Int)= 0.00041011 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00041011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93543 0.00064 0.00000 0.00090 0.00090 2.93633 R2 2.85181 0.00035 0.00000 0.00045 0.00045 2.85226 R3 2.04775 -0.00118 0.00000 -0.00139 -0.00139 2.04635 R4 2.05353 0.00112 0.00000 0.00133 0.00133 2.05486 R5 2.64562 0.13917 0.00000 0.13654 0.13654 2.78215 R6 2.02201 0.00268 0.00000 0.00306 0.00306 2.02506 R7 2.02201 0.01993 0.00000 0.02275 0.02275 2.04476 R8 2.48776 -0.00030 0.00000 -0.00023 -0.00023 2.48753 R9 2.03574 -0.00001 0.00000 -0.00001 -0.00001 2.03572 R10 2.03043 0.00023 0.00000 0.00026 0.00026 2.03069 R11 2.02852 -0.00007 0.00000 -0.00008 -0.00008 2.02844 R12 2.50562 0.04565 0.00000 0.03586 0.03586 2.54147 R13 2.02201 0.00075 0.00000 0.00085 0.00085 2.02286 R14 2.07542 -0.01433 0.00000 -0.01750 -0.01750 2.05793 R15 2.07542 -0.01110 0.00000 -0.01356 -0.01356 2.06186 A1 1.95229 0.00256 0.00000 0.00424 0.00424 1.95653 A2 1.90562 -0.00355 0.00000 -0.00789 -0.00789 1.89773 A3 1.89288 0.00123 0.00000 0.00350 0.00350 1.89639 A4 1.92494 0.00071 0.00000 0.00162 0.00163 1.92656 A5 1.90369 -0.00142 0.00000 -0.00191 -0.00192 1.90177 A6 1.88285 0.00042 0.00000 0.00037 0.00037 1.88322 A7 2.20892 -0.05206 0.00000 -0.08382 -0.08344 2.12548 A8 1.83854 0.00218 0.00000 -0.00418 -0.00319 1.83534 A9 1.83854 0.00646 0.00000 0.00339 0.00400 1.84254 A10 1.83854 0.02991 0.00000 0.05750 0.05667 1.89521 A11 1.83854 0.02388 0.00000 0.04342 0.04247 1.88101 A12 1.88345 -0.00754 0.00000 -0.01164 -0.01290 1.87055 A13 2.18242 -0.00039 0.00000 -0.00064 -0.00064 2.18178 A14 2.01229 0.00074 0.00000 0.00138 0.00138 2.01367 A15 2.08846 -0.00035 0.00000 -0.00075 -0.00075 2.08771 A16 2.12553 0.00003 0.00000 0.00005 0.00005 2.12558 A17 2.12649 0.00013 0.00000 0.00026 0.00026 2.12675 A18 2.03116 -0.00016 0.00000 -0.00031 -0.00031 2.03085 A19 1.79271 0.11846 0.00000 0.19228 0.19200 1.98470 A20 2.24524 -0.05923 0.00000 -0.09614 -0.09642 2.14882 A21 2.24524 -0.05923 0.00000 -0.09615 -0.09643 2.14881 A22 2.14180 -0.00703 0.00000 -0.01368 -0.01368 2.12811 A23 2.14183 0.00825 0.00000 0.01607 0.01607 2.15790 A24 1.99956 -0.00123 0.00000 -0.00239 -0.00239 1.99717 D1 -1.29737 0.00199 0.00000 0.00602 0.00607 -1.29130 D2 2.83865 -0.00262 0.00000 -0.00710 -0.00751 2.83114 D3 0.84979 0.00218 0.00000 0.00626 0.00659 0.85638 D4 2.85029 0.00185 0.00000 0.00663 0.00669 2.85699 D5 0.70313 -0.00276 0.00000 -0.00649 -0.00689 0.69624 D6 -1.28573 0.00204 0.00000 0.00687 0.00721 -1.27852 D7 0.80286 0.00262 0.00000 0.00859 0.00866 0.81152 D8 -1.34430 -0.00199 0.00000 -0.00452 -0.00492 -1.34922 D9 2.95003 0.00281 0.00000 0.00884 0.00918 2.95920 D10 -2.04555 0.00165 0.00000 0.00452 0.00452 -2.04104 D11 1.09007 0.00129 0.00000 0.00318 0.00317 1.09325 D12 0.07890 -0.00063 0.00000 -0.00152 -0.00152 0.07738 D13 -3.06866 -0.00099 0.00000 -0.00286 -0.00286 -3.07152 D14 2.14372 -0.00055 0.00000 -0.00127 -0.00127 2.14245 D15 -1.00384 -0.00092 0.00000 -0.00261 -0.00261 -1.00645 D16 -2.83124 -0.00980 0.00000 -0.03612 -0.03593 -2.86717 D17 0.31036 0.00247 0.00000 0.00723 0.00742 0.31778 D18 -0.68407 -0.01689 0.00000 -0.04904 -0.05031 -0.73438 D19 2.45752 -0.00463 0.00000 -0.00568 -0.00696 2.45056 D20 1.30478 -0.00264 0.00000 -0.01947 -0.01838 1.28640 D21 -1.83681 0.00963 0.00000 0.02388 0.02497 -1.81184 D22 -0.00692 -0.00043 0.00000 -0.00150 -0.00150 -0.00842 D23 3.13923 -0.00069 0.00000 -0.00239 -0.00239 3.13684 D24 3.14089 -0.00005 0.00000 -0.00011 -0.00012 3.14077 D25 0.00384 -0.00031 0.00000 -0.00100 -0.00100 0.00284 D26 -0.97871 0.04151 0.00000 0.14248 0.14248 -0.83623 D27 2.16289 0.04159 0.00000 0.14275 0.14274 2.30563 D28 2.16288 0.02925 0.00000 0.09913 0.09913 2.26201 D29 -0.97870 0.02933 0.00000 0.09939 0.09939 -0.87931 Item Value Threshold Converged? Maximum Force 0.139171 0.000450 NO RMS Force 0.028021 0.000300 NO Maximum Displacement 0.659573 0.001800 NO RMS Displacement 0.152116 0.001200 NO Predicted change in Energy=-6.927134D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616559 1.033869 -0.312863 2 6 0 0.797654 1.013189 0.330556 3 6 0 -1.627655 0.277222 0.513761 4 6 0 -2.272740 -0.799729 0.117782 5 1 0 -1.806034 0.672158 1.500014 6 1 0 -2.122247 -1.222786 -0.858504 7 1 0 -2.979914 -1.301263 0.750688 8 1 0 -0.551939 0.612431 -1.308277 9 1 0 -0.940350 2.067565 -0.407933 10 6 0 1.121296 1.821514 1.517734 11 6 0 2.441235 1.949108 1.741809 12 1 0 3.113659 1.092650 1.725575 13 1 0 2.929112 2.901913 1.953032 14 1 0 0.375551 2.233807 2.165613 15 1 0 1.469064 1.283080 -0.459843 16 1 0 0.990862 -0.023264 0.573963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553838 0.000000 3 C 1.509350 2.541129 0.000000 4 C 2.508081 3.572011 1.316342 0.000000 5 H 2.198228 2.874565 1.077259 2.072397 0.000000 6 H 2.767185 3.865135 2.092309 1.074597 3.041941 7 H 3.488471 4.450080 2.091973 1.073407 2.415341 8 H 1.082883 2.160505 2.142277 2.643671 3.076169 9 H 1.087385 2.162806 2.127730 3.205154 2.517306 10 C 2.644165 1.472252 3.309007 4.511125 3.144931 11 C 3.795977 2.359860 4.567184 5.693428 4.441662 12 H 4.251259 2.704860 4.961197 5.931221 4.942779 13 H 4.603873 3.277624 5.452030 6.643008 5.253441 14 H 2.926939 2.243994 3.251104 4.517676 2.764251 15 H 2.105595 1.071617 3.398430 4.321208 3.865298 16 H 2.118441 1.082040 2.636390 3.385572 3.027178 6 7 8 9 10 6 H 0.000000 7 H 1.825171 0.000000 8 H 2.456864 3.714381 0.000000 9 H 3.525096 4.105024 1.754678 0.000000 10 C 5.043296 5.211527 3.499705 2.831805 0.000000 11 C 6.135789 6.398131 4.477591 4.008808 1.344890 12 H 6.281195 6.619127 4.782413 4.683727 2.131655 13 H 7.101697 7.350436 5.291085 4.609016 2.150569 14 H 5.228031 5.075222 3.944237 2.895232 1.070451 15 H 4.397250 5.285605 2.292175 2.534440 2.078861 16 H 3.630739 4.175114 2.515387 3.010858 2.076276 11 12 13 14 15 11 C 0.000000 12 H 1.089007 0.000000 13 H 1.091089 1.832819 0.000000 14 H 2.127842 2.998851 2.648061 0.000000 15 H 2.497194 2.741716 3.251818 2.998778 0.000000 16 H 2.712507 2.660402 3.770319 2.829545 1.733196 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713688 0.758953 -0.449707 2 6 0 -0.651415 0.523952 0.254339 3 6 0 1.662113 -0.398142 -0.250305 4 6 0 2.814813 -0.329464 0.381614 5 1 0 1.336730 -1.338255 -0.663584 6 1 0 3.173502 0.590076 0.806523 7 1 0 3.449159 -1.187549 0.497796 8 1 0 1.149175 1.673771 -0.067486 9 1 0 0.537553 0.892031 -1.514447 10 6 0 -1.646691 -0.420545 -0.279400 11 6 0 -2.876488 -0.262063 0.241380 12 1 0 -3.040524 -0.172510 1.314231 13 1 0 -3.785651 -0.212391 -0.359812 14 1 0 -1.404734 -1.188639 -0.984634 15 1 0 -1.102518 1.493656 0.321745 16 1 0 -0.408814 0.213662 1.262146 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7794798 1.4889112 1.4381332 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4989606535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.015532 0.001799 0.004820 Ang= -1.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722529. 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. SCF Done: E(RHF) = -231.621064880 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0013 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 -0.005519247 0.009144050 0.014725219 2 6 -0.020227467 -0.051999328 -0.015916727 3 6 -0.000598688 0.000982935 -0.000254420 4 6 0.000240488 0.000349135 0.000149126 5 1 -0.000173790 -0.000402493 -0.000011874 6 1 -0.000197062 0.000014759 -0.000148217 7 1 0.000317529 -0.000241426 0.000047711 8 1 0.000830489 -0.000951548 0.000737575 9 1 -0.000203974 0.000190724 -0.001889247 10 6 0.029529123 0.008719553 0.008869173 11 6 0.002384932 0.015707490 0.020710349 12 1 -0.000773004 0.009758868 -0.036030401 13 1 -0.010432398 -0.012911972 0.033219930 14 1 -0.004377134 0.028516731 -0.017140309 15 1 0.005661854 0.002355312 -0.001944257 16 1 0.003538349 -0.009232790 -0.005123631 ------------------------------------------------------------------- Cartesian Forces: Max 0.051999328 RMS 0.014051847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039478516 RMS 0.011954119 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.77D-02 DEPred=-6.93D-02 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 5.0454D-01 1.1808D+00 Trust test= 8.33D-01 RLast= 3.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00645 0.01712 0.02096 0.02504 Eigenvalues --- 0.03033 0.03078 0.03194 0.03194 0.03700 Eigenvalues --- 0.04138 0.05439 0.05659 0.09202 0.11270 Eigenvalues --- 0.12754 0.13779 0.15959 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.21473 0.21982 Eigenvalues --- 0.22000 0.27359 0.28985 0.31441 0.33733 Eigenvalues --- 0.33903 0.35199 0.35561 0.36327 0.36672 Eigenvalues --- 0.36798 0.37118 0.37230 0.37342 0.52325 Eigenvalues --- 0.62820 0.70076 RFO step: Lambda=-1.17258224D-01 EMin= 2.30025837D-03 Quartic linear search produced a step of 1.67516. Iteration 1 RMS(Cart)= 0.20419426 RMS(Int)= 0.09759750 Iteration 2 RMS(Cart)= 0.08408429 RMS(Int)= 0.04687496 Iteration 3 RMS(Cart)= 0.05519041 RMS(Int)= 0.00493115 Iteration 4 RMS(Cart)= 0.00483228 RMS(Int)= 0.00155455 Iteration 5 RMS(Cart)= 0.00003285 RMS(Int)= 0.00155424 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00155424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93633 -0.00058 0.00150 -0.00501 -0.00350 2.93283 R2 2.85226 -0.00020 0.00075 -0.00187 -0.00112 2.85114 R3 2.04635 -0.00026 -0.00233 0.00141 -0.00092 2.04543 R4 2.05486 0.00041 0.00222 -0.00055 0.00167 2.05653 R5 2.78215 0.03869 0.22872 -0.11864 0.11007 2.89223 R6 2.02506 0.00557 0.00512 0.02004 0.02516 2.05022 R7 2.04476 0.00832 0.03812 -0.00506 0.03305 2.07781 R8 2.48753 -0.00029 -0.00039 -0.00041 -0.00079 2.48673 R9 2.03572 -0.00013 -0.00002 -0.00059 -0.00061 2.03511 R10 2.03069 0.00010 0.00044 -0.00003 0.00041 2.03111 R11 2.02844 -0.00007 -0.00013 -0.00017 -0.00030 2.02814 R12 2.54147 -0.00448 0.06007 -0.08866 -0.02859 2.51288 R13 2.02286 0.00366 0.00143 0.01537 0.01680 2.03966 R14 2.05793 -0.00762 -0.02931 -0.00498 -0.03429 2.02363 R15 2.06186 -0.00951 -0.02271 -0.02188 -0.04458 2.01728 A1 1.95653 0.00086 0.00710 -0.00089 0.00615 1.96268 A2 1.89773 -0.00143 -0.01321 -0.00388 -0.01705 1.88068 A3 1.89639 0.00075 0.00587 0.00538 0.01120 1.90759 A4 1.92656 0.00009 0.00272 -0.00300 -0.00026 1.92630 A5 1.90177 -0.00025 -0.00322 0.00526 0.00191 1.90369 A6 1.88322 -0.00003 0.00063 -0.00284 -0.00216 1.88106 A7 2.12548 -0.03263 -0.13978 -0.07745 -0.21422 1.91126 A8 1.83534 0.01316 -0.00535 0.08852 0.08415 1.91950 A9 1.84254 0.00652 0.00671 0.02243 0.03350 1.87604 A10 1.89521 0.00614 0.09493 -0.05717 0.03670 1.93190 A11 1.88101 0.01390 0.07115 0.03720 0.10537 1.98638 A12 1.87055 -0.00541 -0.02161 -0.00613 -0.03399 1.83656 A13 2.18178 -0.00048 -0.00107 -0.00215 -0.00322 2.17856 A14 2.01367 0.00065 0.00232 0.00279 0.00510 2.01878 A15 2.08771 -0.00017 -0.00126 -0.00067 -0.00193 2.08577 A16 2.12558 0.00007 0.00009 0.00050 0.00058 2.12616 A17 2.12675 0.00004 0.00044 -0.00006 0.00037 2.12712 A18 2.03085 -0.00011 -0.00052 -0.00043 -0.00095 2.02991 A19 1.98470 0.03948 0.32163 -0.06144 0.25858 2.24328 A20 2.14882 -0.02282 -0.16152 0.00541 -0.15765 1.99117 A21 2.14881 -0.01680 -0.16154 0.05481 -0.10844 2.04036 A22 2.12811 -0.00238 -0.02292 0.00174 -0.02121 2.10690 A23 2.15790 0.00037 0.02692 -0.02193 0.00496 2.16286 A24 1.99717 0.00201 -0.00400 0.02019 0.01616 2.01332 D1 -1.29130 -0.00136 0.01018 -0.01944 -0.01073 -1.30203 D2 2.83114 0.00208 -0.01258 0.03536 0.02343 2.85457 D3 0.85638 -0.00008 0.01104 -0.00415 0.00760 0.86398 D4 2.85699 -0.00105 0.01121 -0.01237 -0.00260 2.85438 D5 0.69624 0.00240 -0.01154 0.04242 0.03155 0.72779 D6 -1.27852 0.00024 0.01208 0.00292 0.01573 -1.26279 D7 0.81152 -0.00064 0.01451 -0.00983 0.00330 0.81483 D8 -1.34922 0.00281 -0.00824 0.04497 0.03746 -1.31176 D9 2.95920 0.00065 0.01538 0.00546 0.02164 2.98084 D10 -2.04104 0.00092 0.00756 0.00690 0.01447 -2.02657 D11 1.09325 0.00068 0.00531 0.00364 0.00895 1.10220 D12 0.07738 -0.00026 -0.00254 -0.00077 -0.00330 0.07408 D13 -3.07152 -0.00050 -0.00479 -0.00402 -0.00881 -3.08034 D14 2.14245 -0.00039 -0.00212 -0.00281 -0.00493 2.13753 D15 -1.00645 -0.00064 -0.00437 -0.00606 -0.01044 -1.01689 D16 -2.86717 -0.00387 -0.06019 -0.03020 -0.09233 -2.95949 D17 0.31778 -0.00004 0.01243 -0.00066 0.00892 0.32670 D18 -0.73438 -0.00515 -0.08428 -0.01985 -0.10598 -0.84037 D19 2.45056 -0.00132 -0.01166 0.00969 -0.00474 2.44582 D20 1.28640 -0.00099 -0.03080 -0.03704 -0.06268 1.22372 D21 -1.81184 0.00284 0.04183 -0.00750 0.03857 -1.77327 D22 -0.00842 -0.00030 -0.00252 -0.00374 -0.00625 -0.01467 D23 3.13684 -0.00046 -0.00401 -0.00540 -0.00940 3.12743 D24 3.14077 -0.00005 -0.00019 -0.00037 -0.00057 3.14020 D25 0.00284 -0.00021 -0.00168 -0.00203 -0.00372 -0.00088 D26 -0.83623 0.03386 0.23868 0.40801 0.64726 -0.18897 D27 2.30563 0.03280 0.23912 0.39148 0.63117 2.93681 D28 2.26201 0.02987 0.16606 0.37707 0.54255 2.80456 D29 -0.87931 0.02881 0.16650 0.36054 0.52647 -0.35284 Item Value Threshold Converged? Maximum Force 0.039479 0.000450 NO RMS Force 0.011954 0.000300 NO Maximum Displacement 1.268520 0.001800 NO RMS Displacement 0.296778 0.001200 NO Predicted change in Energy=-5.274952D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564681 1.010093 -0.343766 2 6 0 0.908829 0.840974 0.113206 3 6 0 -1.537326 0.319128 0.579752 4 6 0 -2.312031 -0.688136 0.237845 5 1 0 -1.568332 0.693294 1.589122 6 1 0 -2.312094 -1.090078 -0.758986 7 1 0 -2.978902 -1.153415 0.938315 8 1 0 -0.647473 0.609738 -1.345984 9 1 0 -0.808065 2.069869 -0.388164 10 6 0 1.174591 1.738469 1.324117 11 6 0 2.337693 2.033331 1.897273 12 1 0 3.228124 1.500016 1.633738 13 1 0 2.465017 2.804540 2.624304 14 1 0 0.281616 2.063674 1.835796 15 1 0 1.580507 1.088412 -0.702086 16 1 0 1.073522 -0.228446 0.308625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551985 0.000000 3 C 1.508760 2.544340 0.000000 4 C 2.505092 3.567584 1.315921 0.000000 5 H 2.200848 2.887294 1.076936 2.070601 0.000000 6 H 2.763436 3.855389 2.092449 1.074816 3.040922 7 H 3.486110 4.446667 2.091672 1.073247 2.413212 8 H 1.082396 2.145876 2.141204 2.638891 3.077306 9 H 1.088270 2.170088 2.129267 3.203185 2.526386 10 C 2.517426 1.530501 3.150096 4.384624 2.947243 11 C 3.806974 2.578035 4.437356 5.637377 4.140976 12 H 4.305336 2.850523 5.021444 6.117993 4.864029 13 H 4.605274 3.547242 5.135778 6.380765 4.668711 14 H 2.564516 2.203567 2.815962 4.105230 2.315404 15 H 2.176318 1.084931 3.457714 4.380804 3.914197 16 H 2.154833 1.099532 2.681395 3.417352 3.077121 6 7 8 9 10 6 H 0.000000 7 H 1.824685 0.000000 8 H 2.450491 3.709757 0.000000 9 H 3.519216 4.106293 1.753623 0.000000 10 C 4.949441 5.075760 3.423944 2.640579 0.000000 11 C 6.199347 6.272251 4.632122 3.888490 1.329759 12 H 6.567170 6.786124 4.969063 4.550125 2.090388 13 H 7.031037 6.938603 5.501631 4.508633 2.119480 14 H 4.838014 4.667559 3.619512 2.476579 1.079341 15 H 4.461098 5.338999 2.368043 2.601362 2.166296 16 H 3.653026 4.204072 2.530239 3.050924 2.215895 11 12 13 14 15 11 C 0.000000 12 H 1.070860 0.000000 13 H 1.067496 1.807023 0.000000 14 H 2.057219 3.006733 2.436774 0.000000 15 H 2.867555 2.887929 3.846079 3.013154 0.000000 16 H 3.039336 3.063628 4.061728 2.865865 1.735708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700926 0.719122 -0.520870 2 6 0 -0.596291 0.779167 0.329001 3 6 0 1.560287 -0.472435 -0.177289 4 6 0 2.769562 -0.403465 0.337051 5 1 0 1.119176 -1.436203 -0.367977 6 1 0 3.245709 0.538259 0.541177 7 1 0 3.335096 -1.283913 0.575472 8 1 0 1.247519 1.638395 -0.354279 9 1 0 0.437917 0.675489 -1.575979 10 6 0 -1.583804 -0.278154 -0.170324 11 6 0 -2.864687 -0.432931 0.151612 12 1 0 -3.293968 0.114122 0.965978 13 1 0 -3.535886 -1.079463 -0.368999 14 1 0 -1.131094 -1.059169 -0.761971 15 1 0 -1.033204 1.770421 0.269017 16 1 0 -0.307228 0.654243 1.382475 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4472420 1.5561505 1.4635423 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5428702781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998683 0.051213 0.000685 0.003077 Ang= 5.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722627. 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. SCF Done: E(RHF) = -231.679228778 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001727851 0.000686689 -0.005663982 2 6 0.001247946 -0.008454956 0.008450273 3 6 0.001657570 -0.000480002 0.000927202 4 6 0.000105098 -0.000230791 -0.000577356 5 1 -0.000503841 -0.000723690 -0.000328076 6 1 -0.000046292 0.000037101 0.000126834 7 1 -0.000122212 0.000146441 0.000065007 8 1 -0.004126823 -0.000813198 -0.001006105 9 1 0.002019009 -0.001052672 -0.001305734 10 6 0.007224058 -0.009062680 0.020752465 11 6 -0.008405256 -0.011042274 -0.018999955 12 1 0.006446203 0.006300581 -0.009291861 13 1 -0.006325989 -0.003648276 0.010630863 14 1 0.000636156 0.013294850 -0.010412228 15 1 -0.000950701 0.005115210 0.001476421 16 1 -0.000582777 0.009927668 0.005156232 ------------------------------------------------------------------- Cartesian Forces: Max 0.020752465 RMS 0.006619989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016719364 RMS 0.005001045 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.82D-02 DEPred=-5.27D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.27D+00 DXNew= 8.4853D-01 3.8056D+00 Trust test= 1.10D+00 RLast= 1.27D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00645 0.01708 0.02093 0.02558 Eigenvalues --- 0.03070 0.03193 0.03194 0.03642 0.04105 Eigenvalues --- 0.04747 0.05435 0.05767 0.09251 0.09615 Eigenvalues --- 0.12784 0.13133 0.15816 0.15976 0.16000 Eigenvalues --- 0.16000 0.16001 0.16034 0.20860 0.21997 Eigenvalues --- 0.22069 0.24033 0.27376 0.31440 0.33833 Eigenvalues --- 0.33894 0.35203 0.35565 0.36327 0.36672 Eigenvalues --- 0.36798 0.37202 0.37244 0.37374 0.47057 Eigenvalues --- 0.62821 0.66834 RFO step: Lambda=-1.35291590D-02 EMin= 2.30139836D-03 Quartic linear search produced a step of 0.12050. Iteration 1 RMS(Cart)= 0.07255840 RMS(Int)= 0.01249251 Iteration 2 RMS(Cart)= 0.01277623 RMS(Int)= 0.00047489 Iteration 3 RMS(Cart)= 0.00024963 RMS(Int)= 0.00042022 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00042022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93283 0.00135 -0.00042 0.00616 0.00574 2.93856 R2 2.85114 0.00000 -0.00013 0.00038 0.00025 2.85139 R3 2.04543 0.00155 -0.00011 0.00440 0.00429 2.04972 R4 2.05653 -0.00142 0.00020 -0.00427 -0.00406 2.05247 R5 2.89223 -0.00830 0.01326 -0.01479 -0.00152 2.89071 R6 2.05022 -0.00053 0.00303 -0.00656 -0.00353 2.04670 R7 2.07781 -0.00883 0.00398 -0.02689 -0.02291 2.05491 R8 2.48673 0.00017 -0.00010 0.00043 0.00033 2.48706 R9 2.03511 -0.00054 -0.00007 -0.00142 -0.00150 2.03362 R10 2.03111 -0.00013 0.00005 -0.00041 -0.00036 2.03075 R11 2.02814 0.00005 -0.00004 0.00021 0.00017 2.02831 R12 2.51288 -0.01672 -0.00345 -0.01620 -0.01964 2.49324 R13 2.03966 -0.00146 0.00202 -0.00775 -0.00572 2.03394 R14 2.02363 0.00451 -0.00413 0.01739 0.01326 2.03689 R15 2.01728 0.00385 -0.00537 0.01876 0.01339 2.03067 A1 1.96268 -0.00269 0.00074 -0.01197 -0.01121 1.95147 A2 1.88068 0.00442 -0.00206 0.03381 0.03176 1.91244 A3 1.90759 -0.00124 0.00135 -0.01152 -0.01014 1.89745 A4 1.92630 -0.00220 -0.00003 -0.01990 -0.01982 1.90648 A5 1.90369 0.00272 0.00023 0.01535 0.01554 1.91923 A6 1.88106 -0.00097 -0.00026 -0.00568 -0.00587 1.87520 A7 1.91126 0.01370 -0.02581 0.08663 0.06150 1.97276 A8 1.91950 -0.00484 0.01014 -0.04555 -0.03527 1.88423 A9 1.87604 -0.00053 0.00404 0.00469 0.00993 1.88598 A10 1.93190 -0.00504 0.00442 -0.01566 -0.01088 1.92102 A11 1.98638 -0.00836 0.01270 -0.07007 -0.05791 1.92847 A12 1.83656 0.00454 -0.00410 0.03610 0.03119 1.86775 A13 2.17856 -0.00088 -0.00039 -0.00346 -0.00385 2.17471 A14 2.01878 0.00122 0.00062 0.00613 0.00674 2.02552 A15 2.08577 -0.00034 -0.00023 -0.00263 -0.00286 2.08291 A16 2.12616 0.00012 0.00007 0.00065 0.00071 2.12688 A17 2.12712 -0.00017 0.00004 -0.00102 -0.00097 2.12614 A18 2.02991 0.00004 -0.00011 0.00037 0.00025 2.03016 A19 2.24328 -0.01391 0.03116 -0.06289 -0.03282 2.21046 A20 1.99117 0.00570 -0.01900 0.03416 0.01406 2.00523 A21 2.04036 0.00861 -0.01307 0.03999 0.02584 2.06620 A22 2.10690 0.00430 -0.00256 0.02664 0.02402 2.13092 A23 2.16286 -0.00691 0.00060 -0.03776 -0.03722 2.12564 A24 2.01332 0.00259 0.00195 0.01089 0.01278 2.02610 D1 -1.30203 -0.00002 -0.00129 0.01910 0.01718 -1.28484 D2 2.85457 0.00047 0.00282 0.01171 0.01473 2.86930 D3 0.86398 -0.00213 0.00092 -0.01026 -0.00910 0.85489 D4 2.85438 0.00141 -0.00031 0.02847 0.02762 2.88200 D5 0.72779 0.00191 0.00380 0.02107 0.02516 0.75296 D6 -1.26279 -0.00070 0.00190 -0.00090 0.00133 -1.26145 D7 0.81483 0.00078 0.00040 0.02264 0.02250 0.83733 D8 -1.31176 0.00128 0.00451 0.01525 0.02005 -1.29171 D9 2.98084 -0.00133 0.00261 -0.00673 -0.00378 2.97706 D10 -2.02657 -0.00134 0.00174 -0.01545 -0.01377 -2.04034 D11 1.10220 -0.00126 0.00108 -0.01185 -0.01083 1.09137 D12 0.07408 0.00095 -0.00040 0.00572 0.00537 0.07945 D13 -3.08034 0.00103 -0.00106 0.00932 0.00831 -3.07203 D14 2.13753 0.00011 -0.00059 -0.00367 -0.00425 2.13328 D15 -1.01689 0.00020 -0.00126 -0.00007 -0.00131 -1.01820 D16 -2.95949 0.00374 -0.01113 0.06493 0.05285 -2.90664 D17 0.32670 -0.00063 0.00107 -0.03621 -0.03593 0.29077 D18 -0.84037 0.00347 -0.01277 0.05501 0.04199 -0.79838 D19 2.44582 -0.00090 -0.00057 -0.04612 -0.04679 2.39903 D20 1.22372 0.00016 -0.00755 0.04353 0.03695 1.26068 D21 -1.77327 -0.00420 0.00465 -0.05761 -0.05183 -1.82510 D22 -0.01467 0.00003 -0.00075 0.00176 0.00100 -0.01367 D23 3.12743 0.00019 -0.00113 0.00579 0.00466 3.13209 D24 3.14020 -0.00007 -0.00007 -0.00203 -0.00209 3.13810 D25 -0.00088 0.00009 -0.00045 0.00201 0.00156 0.00069 D26 -0.18897 0.00845 0.07800 0.11700 0.19486 0.00588 D27 2.93681 0.00740 0.07606 0.09857 0.17450 3.11131 D28 2.80456 0.01265 0.06538 0.21984 0.28536 3.08992 D29 -0.35284 0.01160 0.06344 0.20142 0.26500 -0.08784 Item Value Threshold Converged? Maximum Force 0.016719 0.000450 NO RMS Force 0.005001 0.000300 NO Maximum Displacement 0.355194 0.001800 NO RMS Displacement 0.080374 0.001200 NO Predicted change in Energy=-8.354951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569153 0.995153 -0.356576 2 6 0 0.889263 0.850719 0.163280 3 6 0 -1.560370 0.321257 0.559997 4 6 0 -2.320980 -0.697215 0.218977 5 1 0 -1.623433 0.715123 1.559487 6 1 0 -2.293217 -1.120342 -0.768453 7 1 0 -3.006089 -1.148569 0.911045 8 1 0 -0.646393 0.560965 -1.347542 9 1 0 -0.804639 2.051755 -0.444855 10 6 0 1.183490 1.737616 1.374400 11 6 0 2.371492 2.018218 1.875035 12 1 0 3.280331 1.628896 1.445778 13 1 0 2.490245 2.675971 2.716455 14 1 0 0.312568 2.118924 1.878930 15 1 0 1.559863 1.098380 -0.650349 16 1 0 1.058020 -0.195386 0.407501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555020 0.000000 3 C 1.508892 2.537404 0.000000 4 C 2.502852 3.564388 1.316096 0.000000 5 H 2.204817 2.877746 1.076144 2.068390 0.000000 6 H 2.759956 3.857640 2.092857 1.074627 3.039217 7 H 3.484403 4.441855 2.091346 1.073337 2.409474 8 H 1.084666 2.173656 2.128737 2.615577 3.070699 9 H 1.086119 2.163705 2.139038 3.208863 2.544483 10 C 2.572797 1.529695 3.193445 4.420941 2.993086 11 C 3.830684 2.547580 4.479793 5.668809 4.213912 12 H 4.297515 2.822688 5.091848 6.187933 4.989470 13 H 4.650654 3.523264 5.157759 6.384643 4.701686 14 H 2.652882 2.210062 2.911888 4.197816 2.412634 15 H 2.151666 1.083066 3.435799 4.363580 3.894051 16 H 2.156128 1.087410 2.673227 3.421259 3.057169 6 7 8 9 10 6 H 0.000000 7 H 1.824745 0.000000 8 H 2.423668 3.686718 0.000000 9 H 3.518917 4.114234 1.749955 0.000000 10 C 4.984699 5.108555 3.484530 2.713121 0.000000 11 C 6.212736 6.314760 4.649325 3.933297 1.319364 12 H 6.597390 6.893426 4.935815 4.521093 2.100871 13 H 7.031222 6.935150 5.552281 4.608665 2.095049 14 H 4.928650 4.756764 3.709039 2.579272 1.076313 15 H 4.447797 5.323030 2.375386 2.557738 2.156359 16 H 3.670040 4.204652 2.560716 3.040666 2.164979 11 12 13 14 15 11 C 0.000000 12 H 1.077878 0.000000 13 H 1.074583 1.826259 0.000000 14 H 2.061389 3.038974 2.398755 0.000000 15 H 2.807562 2.763187 3.832723 2.999084 0.000000 16 H 2.962922 3.056908 3.953129 2.841976 1.744914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717144 0.734444 -0.506771 2 6 0 -0.600425 0.728029 0.319096 3 6 0 1.582529 -0.460621 -0.191044 4 6 0 2.782801 -0.393574 0.344643 5 1 0 1.161133 -1.423539 -0.421910 6 1 0 3.243504 0.546188 0.588410 7 1 0 3.357031 -1.274779 0.558633 8 1 0 1.272291 1.642656 -0.298294 9 1 0 0.466086 0.741683 -1.563451 10 6 0 -1.607512 -0.314875 -0.168853 11 6 0 -2.882989 -0.392079 0.159657 12 1 0 -3.345353 0.313794 0.830317 13 1 0 -3.529250 -1.144988 -0.252900 14 1 0 -1.195851 -1.079177 -0.805114 15 1 0 -1.034606 1.718663 0.262871 16 1 0 -0.344277 0.551560 1.361069 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7623573 1.5344311 1.4466726 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2960606195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003089 0.000806 0.000210 Ang= -0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722570. 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. SCF Done: E(RHF) = -231.687485247 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001026671 0.000433736 0.002208345 2 6 0.001408853 -0.000272735 0.000344529 3 6 -0.000899056 0.000839293 0.000578189 4 6 -0.000140230 -0.000049780 -0.000120529 5 1 0.000088905 -0.000117662 0.000180760 6 1 -0.000040716 -0.000037180 -0.000044813 7 1 0.000144641 -0.000161244 0.000037180 8 1 0.001167927 -0.000192511 0.000541257 9 1 -0.000142424 0.000301819 -0.000191675 10 6 -0.002817799 -0.005786226 0.002764086 11 6 -0.000273861 -0.000345557 -0.007944645 12 1 -0.001689630 0.001546452 -0.000093075 13 1 -0.001017706 -0.002855130 0.000891010 14 1 0.000070973 0.003116798 -0.001457183 15 1 0.003015754 0.001669674 0.000958930 16 1 0.000097700 0.001910252 0.001347634 ------------------------------------------------------------------- Cartesian Forces: Max 0.007944645 RMS 0.001881151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008232155 RMS 0.001920779 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.26D-03 DEPred=-8.35D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 1.4270D+00 1.5076D+00 Trust test= 9.88D-01 RLast= 5.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00645 0.01702 0.02092 0.02582 Eigenvalues --- 0.03030 0.03194 0.03194 0.03752 0.04147 Eigenvalues --- 0.04542 0.05407 0.05714 0.09227 0.10024 Eigenvalues --- 0.12850 0.13516 0.15878 0.15982 0.16000 Eigenvalues --- 0.16000 0.16001 0.16060 0.20112 0.21996 Eigenvalues --- 0.22110 0.24517 0.27510 0.31446 0.33890 Eigenvalues --- 0.34121 0.35218 0.35590 0.36329 0.36672 Eigenvalues --- 0.36798 0.37187 0.37242 0.37272 0.47288 Eigenvalues --- 0.62819 0.64515 RFO step: Lambda=-1.13757723D-03 EMin= 2.29782089D-03 Quartic linear search produced a step of 0.18937. Iteration 1 RMS(Cart)= 0.05138121 RMS(Int)= 0.00158421 Iteration 2 RMS(Cart)= 0.00178837 RMS(Int)= 0.00013648 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00013644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93856 -0.00210 0.00109 -0.00935 -0.00827 2.93029 R2 2.85139 0.00073 0.00005 0.00286 0.00291 2.85430 R3 2.04972 -0.00050 0.00081 -0.00230 -0.00149 2.04823 R4 2.05247 0.00034 -0.00077 0.00168 0.00091 2.05338 R5 2.89071 -0.00823 -0.00029 -0.01281 -0.01310 2.87761 R6 2.04670 0.00153 -0.00067 0.00371 0.00304 2.04974 R7 2.05491 -0.00152 -0.00434 -0.00161 -0.00595 2.04895 R8 2.48706 0.00025 0.00006 0.00046 0.00052 2.48758 R9 2.03362 0.00012 -0.00028 0.00062 0.00033 2.03395 R10 2.03075 0.00005 -0.00007 0.00022 0.00016 2.03091 R11 2.02831 0.00000 0.00003 -0.00001 0.00002 2.02834 R12 2.49324 -0.00575 -0.00372 -0.00281 -0.00653 2.48670 R13 2.03394 0.00036 -0.00108 0.00063 -0.00045 2.03349 R14 2.03689 -0.00195 0.00251 -0.00813 -0.00562 2.03127 R15 2.03067 -0.00116 0.00254 -0.00403 -0.00150 2.02917 A1 1.95147 0.00084 -0.00212 0.00609 0.00398 1.95545 A2 1.91244 -0.00129 0.00601 -0.01742 -0.01140 1.90103 A3 1.89745 0.00009 -0.00192 0.00270 0.00078 1.89823 A4 1.90648 0.00055 -0.00375 0.00960 0.00588 1.91236 A5 1.91923 -0.00052 0.00294 -0.00425 -0.00132 1.91791 A6 1.87520 0.00030 -0.00111 0.00301 0.00189 1.87709 A7 1.97276 -0.00207 0.01165 -0.01756 -0.00584 1.96692 A8 1.88423 0.00272 -0.00668 0.02247 0.01577 1.89999 A9 1.88598 0.00143 0.00188 0.00687 0.00873 1.89470 A10 1.92102 -0.00129 -0.00206 -0.00557 -0.00755 1.91346 A11 1.92847 -0.00059 -0.01097 -0.01019 -0.02124 1.90723 A12 1.86775 0.00001 0.00591 0.00609 0.01169 1.87945 A13 2.17471 -0.00020 -0.00073 -0.00047 -0.00122 2.17349 A14 2.02552 0.00016 0.00128 -0.00009 0.00117 2.02669 A15 2.08291 0.00004 -0.00054 0.00045 -0.00011 2.08280 A16 2.12688 0.00003 0.00014 0.00010 0.00023 2.12710 A17 2.12614 0.00002 -0.00018 0.00032 0.00013 2.12627 A18 2.03016 -0.00005 0.00005 -0.00040 -0.00036 2.02981 A19 2.21046 -0.00750 -0.00621 -0.02387 -0.03051 2.17996 A20 2.00523 0.00421 0.00266 0.01863 0.02088 2.02611 A21 2.06620 0.00334 0.00489 0.00635 0.01083 2.07703 A22 2.13092 0.00016 0.00455 -0.00248 0.00163 2.13255 A23 2.12564 -0.00074 -0.00705 0.00280 -0.00468 2.12095 A24 2.02610 0.00063 0.00242 0.00143 0.00342 2.02952 D1 -1.28484 0.00036 0.00325 0.07459 0.07777 -1.20708 D2 2.86930 0.00142 0.00279 0.07720 0.08006 2.94936 D3 0.85489 -0.00073 -0.00172 0.05497 0.05320 0.90809 D4 2.88200 0.00000 0.00523 0.07037 0.07555 2.95755 D5 0.75296 0.00106 0.00477 0.07298 0.07785 0.83080 D6 -1.26145 -0.00109 0.00025 0.05075 0.05098 -1.21047 D7 0.83733 0.00031 0.00426 0.07501 0.07922 0.91655 D8 -1.29171 0.00137 0.00380 0.07762 0.08151 -1.21020 D9 2.97706 -0.00077 -0.00072 0.05539 0.05465 3.03171 D10 -2.04034 0.00039 -0.00261 0.00716 0.00454 -2.03579 D11 1.09137 0.00022 -0.00205 -0.00541 -0.00748 1.08389 D12 0.07945 -0.00031 0.00102 -0.00424 -0.00321 0.07623 D13 -3.07203 -0.00049 0.00157 -0.01682 -0.01524 -3.08727 D14 2.13328 0.00008 -0.00081 0.00262 0.00181 2.13509 D15 -1.01820 -0.00010 -0.00025 -0.00996 -0.01021 -1.02841 D16 -2.90664 0.00065 0.01001 0.01695 0.02692 -2.87972 D17 0.29077 -0.00073 -0.00680 -0.00755 -0.01441 0.27636 D18 -0.79838 0.00181 0.00795 0.02985 0.03777 -0.76061 D19 2.39903 0.00044 -0.00886 0.00535 -0.00357 2.39547 D20 1.26068 0.00066 0.00700 0.02767 0.03477 1.29545 D21 -1.82510 -0.00071 -0.00982 0.00317 -0.00656 -1.83166 D22 -0.01367 -0.00011 0.00019 -0.00698 -0.00679 -0.02046 D23 3.13209 -0.00028 0.00088 -0.01391 -0.01303 3.11907 D24 3.13810 0.00007 -0.00040 0.00599 0.00559 -3.13949 D25 0.00069 -0.00010 0.00030 -0.00094 -0.00065 0.00004 D26 0.00588 0.00032 0.03690 -0.03003 0.00689 0.01277 D27 3.11131 0.00175 0.03304 0.02993 0.06299 -3.10889 D28 3.08992 0.00175 0.05404 -0.00447 0.04956 3.13949 D29 -0.08784 0.00317 0.05018 0.05550 0.10566 0.01782 Item Value Threshold Converged? Maximum Force 0.008232 0.000450 NO RMS Force 0.001921 0.000300 NO Maximum Displacement 0.179438 0.001800 NO RMS Displacement 0.051274 0.001200 NO Predicted change in Energy=-8.105569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556304 0.989704 -0.377350 2 6 0 0.897749 0.861802 0.145976 3 6 0 -1.553931 0.349371 0.558662 4 6 0 -2.312549 -0.681002 0.249366 5 1 0 -1.615119 0.771467 1.546871 6 1 0 -2.283121 -1.135490 -0.724069 7 1 0 -2.993610 -1.114953 0.956418 8 1 0 -0.621254 0.521513 -1.352731 9 1 0 -0.790993 2.043158 -0.503304 10 6 0 1.152044 1.706899 1.386927 11 6 0 2.341587 2.003961 1.864789 12 1 0 3.247892 1.670513 1.392727 13 1 0 2.457742 2.581017 2.762867 14 1 0 0.278213 2.066136 1.902006 15 1 0 1.581480 1.157231 -0.642540 16 1 0 1.091171 -0.179865 0.376493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550645 0.000000 3 C 1.510432 2.538431 0.000000 4 C 2.503684 3.563278 1.316372 0.000000 5 H 2.207112 2.878398 1.076320 2.068719 0.000000 6 H 2.760174 3.855397 2.093306 1.074710 3.039717 7 H 3.485538 4.439263 2.091681 1.073349 2.409865 8 H 1.083878 2.160854 2.133763 2.621686 3.075376 9 H 1.086604 2.160790 2.139803 3.209781 2.549431 10 C 2.558416 1.522766 3.138663 4.358844 2.925372 11 C 3.801799 2.518633 4.429299 5.610669 4.156397 12 H 4.250715 2.780570 5.049612 6.144542 4.947819 13 H 4.634404 3.498199 5.092374 6.301915 4.619665 14 H 2.655294 2.217631 2.847561 4.121897 2.320989 15 H 2.160673 1.084676 3.453451 4.397506 3.893658 16 H 2.156465 1.084260 2.703671 3.442762 3.098196 6 7 8 9 10 6 H 0.000000 7 H 1.824624 0.000000 8 H 2.429542 3.693002 0.000000 9 H 3.518378 4.117763 1.750926 0.000000 10 C 4.933136 5.033351 3.472096 2.731562 0.000000 11 C 6.160053 6.246365 4.618281 3.927144 1.315907 12 H 6.553364 6.848761 4.881396 4.477319 2.096172 13 H 6.960382 6.829398 5.537140 4.638043 2.088573 14 H 4.868995 4.660288 3.713248 2.632346 1.076075 15 H 4.494258 5.352656 2.400113 2.536312 2.145993 16 H 3.675636 4.230382 2.532695 3.042764 2.141159 11 12 13 14 15 11 C 0.000000 12 H 1.074904 0.000000 13 H 1.073792 1.825003 0.000000 14 H 2.064646 3.038894 2.399277 0.000000 15 H 2.753437 2.680056 3.793652 2.999888 0.000000 16 H 2.923638 3.017958 3.896763 2.834186 1.751187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712130 0.763873 -0.490285 2 6 0 -0.612934 0.743538 0.314880 3 6 0 1.564617 -0.450978 -0.209559 4 6 0 2.757145 -0.413406 0.346592 5 1 0 1.135959 -1.402103 -0.474281 6 1 0 3.222744 0.513164 0.628880 7 1 0 3.317611 -1.307058 0.544941 8 1 0 1.264125 1.661354 -0.236077 9 1 0 0.476484 0.813247 -1.549879 10 6 0 -1.571691 -0.340552 -0.158777 11 6 0 -2.849981 -0.401517 0.147601 12 1 0 -3.326893 0.338533 0.764285 13 1 0 -3.471074 -1.208482 -0.193104 14 1 0 -1.146424 -1.110474 -0.778701 15 1 0 -1.089684 1.714129 0.230124 16 1 0 -0.378565 0.581937 1.361100 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4931704 1.5691532 1.4690055 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0395471228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004753 0.000941 -0.001347 Ang= -0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722627. 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. SCF Done: E(RHF) = -231.688225868 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 0.000685908 0.000399999 0.000004704 2 6 -0.000785417 0.002130629 0.002122679 3 6 0.000466510 -0.000675336 0.000013017 4 6 0.000243233 -0.000001625 -0.000017414 5 1 -0.000342572 -0.000092223 -0.000432607 6 1 -0.000029550 0.000049813 0.000025226 7 1 -0.000194583 0.000159394 -0.000066156 8 1 -0.000713705 -0.000265008 -0.000070626 9 1 0.000086613 0.000051112 -0.000082624 10 6 -0.000661361 -0.000980196 -0.001377001 11 6 -0.000053050 -0.000584348 0.000589346 12 1 -0.000032357 0.000155369 -0.000362769 13 1 0.000255967 0.000676719 -0.000820794 14 1 0.000498379 -0.000276382 0.000255033 15 1 0.000870217 0.000098684 0.000649438 16 1 -0.000294230 -0.000846600 -0.000429452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130629 RMS 0.000644180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001957190 RMS 0.000569556 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 4 5 DE= -7.41D-04 DEPred=-8.11D-04 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 2.4000D+00 7.9702D-01 Trust test= 9.14D-01 RLast= 2.66D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00646 0.01716 0.01969 0.02489 Eigenvalues --- 0.03183 0.03194 0.03329 0.03904 0.04204 Eigenvalues --- 0.04641 0.05424 0.05792 0.09298 0.09922 Eigenvalues --- 0.13081 0.13484 0.15538 0.15968 0.16000 Eigenvalues --- 0.16000 0.16007 0.16107 0.18388 0.21986 Eigenvalues --- 0.22136 0.24969 0.27572 0.31464 0.33891 Eigenvalues --- 0.34127 0.35216 0.35617 0.36350 0.36673 Eigenvalues --- 0.36798 0.37181 0.37254 0.37414 0.45643 Eigenvalues --- 0.62827 0.63529 RFO step: Lambda=-2.26662386D-04 EMin= 2.58984755D-03 Quartic linear search produced a step of -0.05409. Iteration 1 RMS(Cart)= 0.03428883 RMS(Int)= 0.00029791 Iteration 2 RMS(Cart)= 0.00052783 RMS(Int)= 0.00001811 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93029 -0.00001 0.00045 -0.00184 -0.00139 2.92890 R2 2.85430 -0.00015 -0.00016 0.00019 0.00003 2.85433 R3 2.04823 0.00022 0.00008 0.00015 0.00023 2.04846 R4 2.05338 0.00004 -0.00005 0.00040 0.00035 2.05373 R5 2.87761 -0.00196 0.00071 -0.00546 -0.00475 2.87286 R6 2.04974 0.00010 -0.00016 0.00060 0.00043 2.05018 R7 2.04895 0.00067 0.00032 0.00093 0.00125 2.05020 R8 2.48758 -0.00016 -0.00003 -0.00013 -0.00016 2.48743 R9 2.03395 -0.00041 -0.00002 -0.00096 -0.00098 2.03297 R10 2.03091 -0.00004 -0.00001 -0.00008 -0.00008 2.03082 R11 2.02834 0.00002 0.00000 0.00004 0.00004 2.02838 R12 2.48670 -0.00001 0.00035 0.00048 0.00083 2.48754 R13 2.03349 -0.00037 0.00002 -0.00121 -0.00119 2.03230 R14 2.03127 0.00008 0.00030 -0.00109 -0.00079 2.03048 R15 2.02917 -0.00030 0.00008 -0.00098 -0.00090 2.02828 A1 1.95545 0.00060 -0.00022 0.00396 0.00374 1.95919 A2 1.90103 0.00037 0.00062 -0.00109 -0.00047 1.90056 A3 1.89823 -0.00028 -0.00004 0.00133 0.00128 1.89951 A4 1.91236 -0.00089 -0.00032 -0.00688 -0.00720 1.90516 A5 1.91791 0.00015 0.00007 0.00267 0.00272 1.92063 A6 1.87709 0.00004 -0.00010 -0.00011 -0.00021 1.87688 A7 1.96692 0.00175 0.00032 0.00710 0.00740 1.97432 A8 1.89999 0.00016 -0.00085 0.00263 0.00180 1.90179 A9 1.89470 -0.00085 -0.00047 -0.00055 -0.00105 1.89365 A10 1.91346 -0.00149 0.00041 -0.01279 -0.01237 1.90109 A11 1.90723 0.00027 0.00115 0.00414 0.00527 1.91250 A12 1.87945 0.00010 -0.00063 -0.00074 -0.00135 1.87810 A13 2.17349 -0.00022 0.00007 -0.00103 -0.00098 2.17251 A14 2.02669 0.00032 -0.00006 0.00180 0.00171 2.02840 A15 2.08280 -0.00009 0.00001 -0.00056 -0.00057 2.08223 A16 2.12710 0.00000 -0.00001 0.00001 -0.00001 2.12710 A17 2.12627 0.00000 -0.00001 0.00003 0.00001 2.12629 A18 2.02981 0.00001 0.00002 -0.00003 -0.00001 2.02979 A19 2.17996 -0.00149 0.00165 -0.01125 -0.00963 2.17033 A20 2.02611 0.00109 -0.00113 0.00939 0.00824 2.03435 A21 2.07703 0.00040 -0.00059 0.00209 0.00148 2.07851 A22 2.13255 -0.00046 -0.00009 -0.00294 -0.00309 2.12946 A23 2.12095 0.00052 0.00025 0.00345 0.00364 2.12459 A24 2.02952 -0.00005 -0.00018 -0.00015 -0.00040 2.02912 D1 -1.20708 -0.00090 -0.00421 -0.03222 -0.03643 -1.24351 D2 2.94936 -0.00027 -0.00433 -0.02253 -0.02687 2.92249 D3 0.90809 -0.00001 -0.00288 -0.02279 -0.02567 0.88242 D4 2.95755 -0.00042 -0.00409 -0.02538 -0.02947 2.92808 D5 0.83080 0.00020 -0.00421 -0.01569 -0.01990 0.81090 D6 -1.21047 0.00046 -0.00276 -0.01595 -0.01870 -1.22917 D7 0.91655 -0.00051 -0.00428 -0.02538 -0.02967 0.88688 D8 -1.21020 0.00011 -0.00441 -0.01569 -0.02010 -1.23030 D9 3.03171 0.00037 -0.00296 -0.01595 -0.01890 3.01281 D10 -2.03579 -0.00012 -0.00025 0.00258 0.00234 -2.03345 D11 1.08389 0.00013 0.00040 0.01363 0.01404 1.09793 D12 0.07623 0.00013 0.00017 -0.00091 -0.00074 0.07549 D13 -3.08727 0.00038 0.00082 0.01013 0.01096 -3.07631 D14 2.13509 -0.00027 -0.00010 -0.00358 -0.00369 2.13140 D15 -1.02841 -0.00001 0.00055 0.00746 0.00801 -1.02040 D16 -2.87972 0.00057 -0.00146 0.03030 0.02888 -2.85085 D17 0.27636 0.00015 0.00078 0.01186 0.01265 0.28900 D18 -0.76061 0.00090 -0.00204 0.02938 0.02734 -0.73327 D19 2.39547 0.00048 0.00019 0.01093 0.01111 2.40658 D20 1.29545 0.00031 -0.00188 0.02346 0.02158 1.31702 D21 -1.83166 -0.00011 0.00035 0.00501 0.00534 -1.82631 D22 -0.02046 0.00009 0.00037 0.00442 0.00478 -0.01568 D23 3.11907 0.00036 0.00070 0.01063 0.01133 3.13040 D24 -3.13949 -0.00017 -0.00030 -0.00698 -0.00728 3.13641 D25 0.00004 0.00009 0.00004 -0.00077 -0.00073 -0.00069 D26 0.01277 0.00007 -0.00037 0.00497 0.00461 0.01738 D27 -3.10889 -0.00110 -0.00341 -0.01794 -0.02134 -3.13023 D28 3.13949 0.00050 -0.00268 0.02396 0.02127 -3.12243 D29 0.01782 -0.00066 -0.00572 0.00105 -0.00467 0.01315 Item Value Threshold Converged? Maximum Force 0.001957 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.087683 0.001800 NO RMS Displacement 0.034318 0.001200 NO Predicted change in Energy=-1.172665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558193 0.989549 -0.356416 2 6 0 0.890930 0.853264 0.176201 3 6 0 -1.567383 0.335430 0.557430 4 6 0 -2.321745 -0.689792 0.222053 5 1 0 -1.649839 0.748254 1.547444 6 1 0 -2.276572 -1.131467 -0.756614 7 1 0 -3.019194 -1.128423 0.910018 8 1 0 -0.616382 0.530958 -1.336909 9 1 0 -0.790996 2.044579 -0.474003 10 6 0 1.159756 1.711914 1.401609 11 6 0 2.360726 2.015521 1.846882 12 1 0 3.253366 1.680217 1.351619 13 1 0 2.501978 2.617820 2.723976 14 1 0 0.298021 2.087475 1.924055 15 1 0 1.583461 1.135282 -0.609858 16 1 0 1.073062 -0.189118 0.415621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549907 0.000000 3 C 1.510448 2.541022 0.000000 4 C 2.502984 3.564324 1.316290 0.000000 5 H 2.207849 2.889090 1.075802 2.067872 0.000000 6 H 2.758930 3.852580 2.093191 1.074665 3.038886 7 H 3.485138 4.444619 2.091635 1.073372 2.409016 8 H 1.084001 2.159947 2.128651 2.613207 3.071602 9 H 1.086789 2.161220 2.141920 3.210057 2.550356 10 C 2.561993 1.520254 3.169327 4.390944 2.973841 11 C 3.798319 2.510441 4.462671 5.646621 4.216664 12 H 4.233484 2.765242 5.067427 6.162364 4.994829 13 H 4.637319 3.492892 5.144213 6.361464 4.702881 14 H 2.671908 2.220318 2.901217 4.180095 2.393639 15 H 2.161516 1.084906 3.454004 4.390171 3.906145 16 H 2.155526 1.084921 2.695777 3.436984 3.094169 6 7 8 9 10 6 H 0.000000 7 H 1.824598 0.000000 8 H 2.420048 3.684525 0.000000 9 H 3.517680 4.116833 1.751041 0.000000 10 C 4.954906 5.076691 3.471138 2.726540 0.000000 11 C 6.179503 6.301240 4.604739 3.914167 1.316349 12 H 6.552132 6.886833 4.850147 4.452249 2.094447 13 H 7.000443 6.914341 5.529010 4.625944 2.090665 14 H 4.916920 4.730135 3.727300 2.634099 1.075446 15 H 4.478788 5.349655 2.394393 2.546237 2.134953 16 H 3.671813 4.227680 2.538521 3.042293 2.143271 11 12 13 14 15 11 C 0.000000 12 H 1.074486 0.000000 13 H 1.073317 1.824019 0.000000 14 H 2.065402 3.037698 2.403865 0.000000 15 H 2.722964 2.633046 3.762451 2.996622 0.000000 16 H 2.926947 3.020635 3.905023 2.838827 1.751042 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705941 0.736917 -0.504198 2 6 0 -0.612657 0.720314 0.310197 3 6 0 1.581973 -0.455016 -0.198721 4 6 0 2.777130 -0.380748 0.347815 5 1 0 1.174971 -1.419744 -0.445701 6 1 0 3.225195 0.561117 0.606725 7 1 0 3.359925 -1.257788 0.555850 8 1 0 1.249358 1.646145 -0.273850 9 1 0 0.463836 0.759539 -1.563436 10 6 0 -1.585357 -0.353351 -0.150529 11 6 0 -2.866116 -0.374875 0.152730 12 1 0 -3.323250 0.393400 0.748803 13 1 0 -3.513647 -1.160326 -0.187535 14 1 0 -1.180362 -1.137322 -0.765308 15 1 0 -1.092184 1.689716 0.224552 16 1 0 -0.369326 0.565812 1.356129 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8413420 1.5488516 1.4579117 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8688453546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009662 -0.000614 -0.000523 Ang= 1.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722627. 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. SCF Done: E(RHF) = -231.688337818 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 0.000477674 -0.000107433 -0.000592013 2 6 -0.000199070 0.001186771 0.001055645 3 6 0.000084319 0.000428735 0.000068976 4 6 -0.000059287 0.000101265 -0.000113534 5 1 0.000139770 0.000042369 0.000230988 6 1 0.000064276 -0.000062815 0.000029302 7 1 0.000069143 -0.000040864 0.000024436 8 1 -0.000265323 0.000074751 -0.000282141 9 1 -0.000080667 -0.000185156 0.000082940 10 6 0.000477367 -0.000235745 -0.000623093 11 6 -0.000717936 0.001015599 -0.000314481 12 1 0.000345495 -0.000564198 0.000032486 13 1 0.000033008 0.000151350 -0.000089106 14 1 -0.000333440 -0.000966270 0.000677027 15 1 0.000265345 -0.000524203 -0.000015279 16 1 -0.000300674 -0.000314154 -0.000172152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186771 RMS 0.000421417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000787619 RMS 0.000265293 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.12D-04 DEPred=-1.17D-04 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.4000D+00 3.0620D-01 Trust test= 9.55D-01 RLast= 1.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00286 0.00647 0.01222 0.01745 0.02647 Eigenvalues --- 0.03181 0.03194 0.03424 0.04050 0.04278 Eigenvalues --- 0.05006 0.05429 0.05731 0.09265 0.10185 Eigenvalues --- 0.13067 0.13669 0.15919 0.15987 0.16000 Eigenvalues --- 0.16001 0.16025 0.16150 0.19683 0.21975 Eigenvalues --- 0.23463 0.25134 0.27691 0.31479 0.33869 Eigenvalues --- 0.34321 0.35252 0.35631 0.36457 0.36673 Eigenvalues --- 0.36798 0.37233 0.37256 0.37449 0.44460 Eigenvalues --- 0.62820 0.63113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.77269535D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97570 0.02430 Iteration 1 RMS(Cart)= 0.02059600 RMS(Int)= 0.00023893 Iteration 2 RMS(Cart)= 0.00038195 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92890 -0.00019 0.00003 -0.00158 -0.00155 2.92735 R2 2.85433 -0.00026 0.00000 -0.00071 -0.00071 2.85362 R3 2.04846 0.00024 -0.00001 0.00074 0.00074 2.04920 R4 2.05373 -0.00017 -0.00001 -0.00027 -0.00028 2.05345 R5 2.87286 -0.00063 0.00012 -0.00415 -0.00403 2.86883 R6 2.05018 0.00004 -0.00001 0.00039 0.00037 2.05055 R7 2.05020 0.00021 -0.00003 0.00102 0.00099 2.05120 R8 2.48743 -0.00003 0.00000 -0.00011 -0.00010 2.48732 R9 2.03297 0.00022 0.00002 0.00008 0.00010 2.03308 R10 2.03082 0.00000 0.00000 -0.00004 -0.00003 2.03079 R11 2.02838 -0.00001 0.00000 -0.00001 -0.00001 2.02837 R12 2.48754 -0.00030 -0.00002 -0.00013 -0.00015 2.48739 R13 2.03230 0.00026 0.00003 0.00003 0.00005 2.03235 R14 2.03048 0.00045 0.00002 0.00079 0.00081 2.03129 R15 2.02828 0.00002 0.00002 -0.00040 -0.00038 2.02790 A1 1.95919 -0.00079 -0.00009 -0.00163 -0.00172 1.95747 A2 1.90056 0.00048 0.00001 0.00469 0.00470 1.90526 A3 1.89951 0.00022 -0.00003 -0.00013 -0.00016 1.89935 A4 1.90516 0.00028 0.00017 -0.00048 -0.00031 1.90486 A5 1.92063 0.00001 -0.00007 -0.00197 -0.00204 1.91860 A6 1.87688 -0.00018 0.00001 -0.00036 -0.00036 1.87652 A7 1.97432 -0.00045 -0.00018 0.00231 0.00213 1.97645 A8 1.90179 0.00000 -0.00004 0.00085 0.00081 1.90260 A9 1.89365 0.00008 0.00003 -0.00070 -0.00068 1.89298 A10 1.90109 0.00036 0.00030 -0.00372 -0.00342 1.89767 A11 1.91250 0.00021 -0.00013 0.00344 0.00331 1.91581 A12 1.87810 -0.00019 0.00003 -0.00241 -0.00237 1.87572 A13 2.17251 -0.00007 0.00002 -0.00089 -0.00086 2.17165 A14 2.02840 -0.00004 -0.00004 0.00060 0.00056 2.02896 A15 2.08223 0.00011 0.00001 0.00029 0.00031 2.08254 A16 2.12710 0.00001 0.00000 0.00008 0.00008 2.12717 A17 2.12629 -0.00001 0.00000 -0.00008 -0.00008 2.12621 A18 2.02979 0.00000 0.00000 0.00001 0.00001 2.02980 A19 2.17033 0.00032 0.00023 -0.00472 -0.00449 2.16584 A20 2.03435 -0.00036 -0.00020 0.00301 0.00281 2.03715 A21 2.07851 0.00004 -0.00004 0.00170 0.00165 2.08016 A22 2.12946 -0.00009 0.00008 -0.00206 -0.00198 2.12748 A23 2.12459 0.00008 -0.00009 0.00210 0.00201 2.12660 A24 2.02912 0.00001 0.00001 -0.00006 -0.00005 2.02907 D1 -1.24351 0.00030 0.00089 0.02271 0.02360 -1.21991 D2 2.92249 0.00014 0.00065 0.02532 0.02597 2.94847 D3 0.88242 0.00032 0.00062 0.02811 0.02873 0.91115 D4 2.92808 0.00013 0.00072 0.02117 0.02189 2.94997 D5 0.81090 -0.00003 0.00048 0.02378 0.02426 0.83516 D6 -1.22917 0.00015 0.00045 0.02656 0.02702 -1.20215 D7 0.88688 -0.00005 0.00072 0.01906 0.01978 0.90667 D8 -1.23030 -0.00021 0.00049 0.02167 0.02216 -1.20814 D9 3.01281 -0.00003 0.00046 0.02446 0.02492 3.03773 D10 -2.03345 -0.00013 -0.00006 -0.00085 -0.00091 -2.03436 D11 1.09793 -0.00023 -0.00034 -0.00041 -0.00075 1.09719 D12 0.07549 0.00015 0.00002 0.00367 0.00369 0.07918 D13 -3.07631 0.00006 -0.00027 0.00411 0.00385 -3.07246 D14 2.13140 0.00011 0.00009 0.00179 0.00188 2.13328 D15 -1.02040 0.00001 -0.00019 0.00224 0.00204 -1.01835 D16 -2.85085 0.00040 -0.00070 0.03498 0.03428 -2.81657 D17 0.28900 0.00049 -0.00031 0.02788 0.02758 0.31658 D18 -0.73327 0.00036 -0.00066 0.03495 0.03429 -0.69898 D19 2.40658 0.00044 -0.00027 0.02786 0.02759 2.43417 D20 1.31702 0.00045 -0.00052 0.03186 0.03133 1.34835 D21 -1.82631 0.00054 -0.00013 0.02476 0.02463 -1.80169 D22 -0.01568 0.00003 -0.00012 0.00203 0.00192 -0.01376 D23 3.13040 -0.00012 -0.00028 0.00069 0.00041 3.13082 D24 3.13641 0.00013 0.00018 0.00157 0.00175 3.13816 D25 -0.00069 -0.00002 0.00002 0.00023 0.00025 -0.00044 D26 0.01738 -0.00037 -0.00011 -0.00596 -0.00608 0.01130 D27 -3.13023 -0.00011 0.00052 -0.01007 -0.00955 -3.13978 D28 -3.12243 -0.00046 -0.00052 0.00130 0.00078 -3.12165 D29 0.01315 -0.00020 0.00011 -0.00281 -0.00269 0.01045 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.094339 0.001800 NO RMS Displacement 0.020662 0.001200 NO Predicted change in Energy=-5.404095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551803 0.985791 -0.362204 2 6 0 0.893573 0.848753 0.177962 3 6 0 -1.565696 0.344671 0.555021 4 6 0 -2.322780 -0.680703 0.226526 5 1 0 -1.649582 0.767045 1.540937 6 1 0 -2.275019 -1.132489 -0.747371 7 1 0 -3.024232 -1.110246 0.916145 8 1 0 -0.612143 0.520207 -1.339697 9 1 0 -0.780696 2.040615 -0.487663 10 6 0 1.153722 1.691384 1.413672 11 6 0 2.353667 2.020299 1.843215 12 1 0 3.245425 1.713480 1.327396 13 1 0 2.496005 2.617215 2.723561 14 1 0 0.290339 2.037553 1.953471 15 1 0 1.590825 1.145033 -0.598896 16 1 0 1.079394 -0.197146 0.401034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549087 0.000000 3 C 1.510071 2.538558 0.000000 4 C 2.502032 3.561814 1.316235 0.000000 5 H 2.207921 2.886523 1.075857 2.068053 0.000000 6 H 2.757705 3.849875 2.093171 1.074648 3.039038 7 H 3.484315 4.442047 2.091535 1.073367 2.409201 8 H 1.084390 2.162964 2.128387 2.611803 3.071687 9 H 1.086639 2.160270 2.140010 3.208373 2.547973 10 C 2.561331 1.518118 3.153752 4.372891 2.954508 11 C 3.791549 2.505487 4.452930 5.637221 4.205713 12 H 4.219387 2.756839 5.061333 6.160271 4.990234 13 H 4.633857 3.489316 5.134632 6.350759 4.691229 14 H 2.679134 2.220263 2.875132 4.147246 2.355349 15 H 2.161536 1.085104 3.454812 4.396696 3.901538 16 H 2.154687 1.085447 2.704399 3.440795 3.110684 6 7 8 9 10 6 H 0.000000 7 H 1.824582 0.000000 8 H 2.418142 3.683120 0.000000 9 H 3.516964 4.114858 1.751003 0.000000 10 C 4.939699 5.054895 3.474331 2.734778 0.000000 11 C 6.170571 6.291389 4.601874 3.906103 1.316268 12 H 6.548245 6.888480 4.839228 4.428443 2.093598 13 H 6.990731 6.901720 5.528843 4.623981 2.091578 14 H 4.891296 4.687331 3.736545 2.665757 1.075475 15 H 4.489310 5.355407 2.406712 2.537430 2.130725 16 H 3.666850 4.235426 2.531015 3.042579 2.144179 11 12 13 14 15 11 C 0.000000 12 H 1.074914 0.000000 13 H 1.073116 1.824183 0.000000 14 H 2.066344 3.038014 2.407075 0.000000 15 H 2.704058 2.602199 3.745049 3.000406 0.000000 16 H 2.936107 3.033205 3.914275 2.833116 1.750105 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704119 0.743201 -0.501935 2 6 0 -0.614296 0.721657 0.311076 3 6 0 1.577074 -0.452172 -0.203022 4 6 0 2.771821 -0.382690 0.344907 5 1 0 1.168691 -1.414804 -0.456066 6 1 0 3.220330 0.556902 0.611130 7 1 0 3.353292 -1.261737 0.548094 8 1 0 1.251153 1.650076 -0.269053 9 1 0 0.462550 0.769812 -1.561049 10 6 0 -1.574757 -0.366584 -0.133816 11 6 0 -2.861745 -0.372838 0.142199 12 1 0 -3.325739 0.416676 0.705064 13 1 0 -3.508168 -1.162514 -0.189656 14 1 0 -1.159389 -1.169705 -0.716150 15 1 0 -1.106925 1.683317 0.211183 16 1 0 -0.369086 0.588525 1.360048 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8210624 1.5566128 1.4622833 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0428990069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001084 0.000164 -0.000303 Ang= 0.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722627. 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. SCF Done: E(RHF) = -231.688420299 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 -0.000083378 0.000385595 -0.000278934 2 6 0.000260011 -0.000028697 -0.000271224 3 6 -0.000226579 0.000074746 -0.000036071 4 6 -0.000095191 -0.000052366 0.000082745 5 1 0.000001903 -0.000024875 0.000047709 6 1 0.000006975 -0.000007204 -0.000005700 7 1 0.000044202 -0.000064253 0.000015977 8 1 0.000259464 0.000134952 0.000033252 9 1 -0.000019166 0.000007834 0.000041772 10 6 0.000646742 0.000656815 -0.000373398 11 6 -0.000393857 0.001138921 -0.000389939 12 1 0.000175847 -0.000332801 0.000197404 13 1 -0.000046605 -0.000069250 0.000227839 14 1 -0.000055716 -0.001110231 0.000699727 15 1 0.000037002 -0.000692348 -0.000184895 16 1 -0.000511655 -0.000016839 0.000193738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138921 RMS 0.000351286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088786 RMS 0.000273356 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -8.25D-05 DEPred=-5.40D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.4000D+00 3.1640D-01 Trust test= 1.53D+00 RLast= 1.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00436 0.00656 0.01740 0.02681 Eigenvalues --- 0.03187 0.03206 0.03581 0.03953 0.04558 Eigenvalues --- 0.04900 0.05453 0.05750 0.09547 0.10185 Eigenvalues --- 0.13133 0.13838 0.15964 0.15998 0.16000 Eigenvalues --- 0.16001 0.16079 0.16623 0.21942 0.23023 Eigenvalues --- 0.25118 0.26286 0.27962 0.32195 0.34048 Eigenvalues --- 0.34216 0.35253 0.35983 0.36446 0.36674 Eigenvalues --- 0.36799 0.37225 0.37337 0.37508 0.49126 Eigenvalues --- 0.62842 0.64091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.50742807D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.14576 -0.76723 -0.37853 Iteration 1 RMS(Cart)= 0.06821228 RMS(Int)= 0.00264953 Iteration 2 RMS(Cart)= 0.00411045 RMS(Int)= 0.00003138 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00003064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92735 0.00018 -0.00230 -0.00240 -0.00471 2.92264 R2 2.85362 0.00028 -0.00080 0.00095 0.00014 2.85376 R3 2.04920 -0.00010 0.00093 0.00043 0.00136 2.05056 R4 2.05345 0.00001 -0.00019 -0.00008 -0.00027 2.05318 R5 2.86883 0.00051 -0.00642 -0.00730 -0.01372 2.85511 R6 2.05055 -0.00003 0.00059 0.00115 0.00174 2.05229 R7 2.05120 -0.00003 0.00161 0.00101 0.00262 2.05382 R8 2.48732 0.00010 -0.00018 0.00012 -0.00006 2.48727 R9 2.03308 0.00003 -0.00025 -0.00018 -0.00043 2.03264 R10 2.03079 0.00001 -0.00007 -0.00003 -0.00010 2.03069 R11 2.02837 0.00001 0.00000 0.00004 0.00005 2.02842 R12 2.48739 -0.00005 0.00014 -0.00164 -0.00150 2.48589 R13 2.03235 0.00004 -0.00039 -0.00021 -0.00060 2.03175 R14 2.03129 0.00015 0.00063 0.00069 0.00132 2.03261 R15 2.02790 0.00014 -0.00078 -0.00065 -0.00143 2.02647 A1 1.95747 0.00010 -0.00056 0.00089 0.00033 1.95780 A2 1.90526 -0.00025 0.00520 0.00091 0.00612 1.91138 A3 1.89935 0.00003 0.00030 0.00084 0.00113 1.90048 A4 1.90486 0.00015 -0.00308 -0.00112 -0.00420 1.90065 A5 1.91860 -0.00006 -0.00130 -0.00093 -0.00223 1.91636 A6 1.87652 0.00002 -0.00049 -0.00064 -0.00115 1.87537 A7 1.97645 -0.00040 0.00524 0.00176 0.00696 1.98342 A8 1.90260 -0.00024 0.00161 0.00152 0.00316 1.90576 A9 1.89298 0.00015 -0.00118 -0.00022 -0.00150 1.89148 A10 1.89767 0.00055 -0.00860 -0.00349 -0.01207 1.88560 A11 1.91581 0.00003 0.00578 0.00330 0.00904 1.92485 A12 1.87572 -0.00007 -0.00323 -0.00313 -0.00633 1.86940 A13 2.17165 0.00012 -0.00136 -0.00085 -0.00222 2.16943 A14 2.02896 -0.00003 0.00129 0.00158 0.00286 2.03182 A15 2.08254 -0.00009 0.00014 -0.00075 -0.00062 2.08191 A16 2.12717 -0.00002 0.00009 -0.00004 0.00004 2.12722 A17 2.12621 0.00003 -0.00008 0.00022 0.00013 2.12634 A18 2.02980 -0.00001 0.00000 -0.00017 -0.00017 2.02962 A19 2.16584 0.00109 -0.00879 -0.00564 -0.01452 2.15132 A20 2.03715 -0.00063 0.00633 0.00439 0.01064 2.04779 A21 2.08016 -0.00046 0.00245 0.00121 0.00357 2.08373 A22 2.12748 0.00015 -0.00344 -0.00191 -0.00540 2.12207 A23 2.12660 -0.00015 0.00368 0.00151 0.00515 2.13175 A24 2.02907 0.00000 -0.00021 0.00053 0.00027 2.02934 D1 -1.21991 0.00012 0.01325 -0.00248 0.01077 -1.20914 D2 2.94847 -0.00015 0.01959 -0.00029 0.01929 2.96776 D3 0.91115 -0.00001 0.02320 0.00273 0.02593 0.93708 D4 2.94997 0.00004 0.01392 -0.00227 0.01166 2.96163 D5 0.83516 -0.00023 0.02026 -0.00008 0.02018 0.85534 D6 -1.20215 -0.00009 0.02388 0.00294 0.02682 -1.17534 D7 0.90667 0.00013 0.01144 -0.00249 0.00895 0.91561 D8 -1.20814 -0.00013 0.01778 -0.00030 0.01747 -1.19067 D9 3.03773 0.00000 0.02139 0.00272 0.02411 3.06183 D10 -2.03436 0.00012 -0.00015 0.00978 0.00963 -2.02474 D11 1.09719 0.00005 0.00446 0.00769 0.01216 1.10934 D12 0.07918 -0.00003 0.00394 0.01074 0.01467 0.09385 D13 -3.07246 -0.00009 0.00856 0.00865 0.01720 -3.05526 D14 2.13328 0.00006 0.00076 0.00876 0.00952 2.14280 D15 -1.01835 -0.00001 0.00537 0.00667 0.01205 -1.00630 D16 -2.81657 0.00037 0.05020 0.09372 0.14400 -2.67257 D17 0.31658 0.00067 0.03638 0.08770 0.12412 0.44070 D18 -0.69898 0.00020 0.04964 0.09435 0.14400 -0.55498 D19 2.43417 0.00049 0.03581 0.08833 0.12412 2.55829 D20 1.34835 0.00044 0.04406 0.09043 0.13446 1.48281 D21 -1.80169 0.00073 0.03024 0.08441 0.11458 -1.68711 D22 -0.01376 -0.00003 0.00401 0.00092 0.00492 -0.00884 D23 3.13082 -0.00010 0.00476 -0.00227 0.00249 3.13331 D24 3.13816 0.00004 -0.00075 0.00305 0.00231 3.14047 D25 -0.00044 -0.00003 0.00001 -0.00013 -0.00012 -0.00057 D26 0.01130 -0.00019 -0.00522 -0.01155 -0.01674 -0.00543 D27 -3.13978 0.00031 -0.01902 0.00478 -0.01421 3.12920 D28 -3.12165 -0.00049 0.00894 -0.00541 0.00351 -3.11814 D29 0.01045 0.00001 -0.00486 0.01092 0.00604 0.01649 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.260181 0.001800 NO RMS Displacement 0.068218 0.001200 NO Predicted change in Energy=-1.701571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533951 0.979049 -0.352173 2 6 0 0.896451 0.816867 0.213166 3 6 0 -1.576105 0.358310 0.547350 4 6 0 -2.337407 -0.660228 0.207655 5 1 0 -1.680353 0.789307 1.527325 6 1 0 -2.268991 -1.121963 -0.760269 7 1 0 -3.061663 -1.075465 0.882340 8 1 0 -0.591919 0.513534 -1.330639 9 1 0 -0.742994 2.037317 -0.481933 10 6 0 1.153731 1.637778 1.455185 11 6 0 2.348639 2.062977 1.804288 12 1 0 3.220416 1.839782 1.215115 13 1 0 2.509152 2.654297 2.684362 14 1 0 0.303324 1.899871 2.058574 15 1 0 1.615499 1.117150 -0.543307 16 1 0 1.067168 -0.237121 0.416070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546596 0.000000 3 C 1.510147 2.536826 0.000000 4 C 2.500618 3.555232 1.316204 0.000000 5 H 2.209695 2.892696 1.075628 2.067462 0.000000 6 H 2.755206 3.837533 2.093124 1.074596 3.038508 7 H 3.483444 4.437948 2.091605 1.073391 2.408609 8 H 1.085109 2.165777 2.125926 2.605915 3.070618 9 H 1.086494 2.158806 2.138356 3.208494 2.544266 10 C 2.559050 1.510861 3.148524 4.361789 2.959246 11 C 3.759594 2.488636 4.459753 5.650142 4.234586 12 H 4.158428 2.729665 5.064315 6.176927 5.021804 13 H 4.613835 3.476171 5.150505 6.372541 4.729574 14 H 2.713051 2.220412 2.862248 4.117459 2.334642 15 H 2.162345 1.086026 3.457124 4.398691 3.906103 16 H 2.152405 1.086833 2.712686 3.437089 3.136449 6 7 8 9 10 6 H 0.000000 7 H 1.824460 0.000000 8 H 2.410963 3.677204 0.000000 9 H 3.519544 4.114229 1.750726 0.000000 10 C 4.923356 5.045729 3.474484 2.740370 0.000000 11 C 6.167925 6.322275 4.568963 3.845213 1.315474 12 H 6.542757 6.933536 4.772180 4.315972 2.090366 13 H 6.996876 6.942073 5.506337 4.580671 2.093168 14 H 4.867665 4.643198 3.769637 2.750973 1.075157 15 H 4.488871 5.358719 2.420111 2.532383 2.116189 16 H 3.646461 4.238806 2.523300 3.042395 2.145344 11 12 13 14 15 11 C 0.000000 12 H 1.075610 0.000000 13 H 1.072359 1.824286 0.000000 14 H 2.067505 3.037180 2.413803 0.000000 15 H 2.635012 2.487972 3.685008 3.017324 0.000000 16 H 2.976536 3.096527 3.947755 2.801431 1.747890 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687012 0.728154 -0.510768 2 6 0 -0.615514 0.701556 0.322705 3 6 0 1.582226 -0.449484 -0.206949 4 6 0 2.780153 -0.351569 0.329498 5 1 0 1.191205 -1.422309 -0.447135 6 1 0 3.211673 0.598855 0.584918 7 1 0 3.380581 -1.217101 0.535676 8 1 0 1.230173 1.644782 -0.305271 9 1 0 0.429214 0.731824 -1.566228 10 6 0 -1.563010 -0.408122 -0.069167 11 6 0 -2.865410 -0.339001 0.102439 12 1 0 -3.330533 0.524969 0.543069 13 1 0 -3.522667 -1.133271 -0.192691 14 1 0 -1.137487 -1.279668 -0.533172 15 1 0 -1.136279 1.646844 0.201521 16 1 0 -0.348619 0.615878 1.372768 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1351574 1.5569125 1.4631143 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3185501047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.012002 -0.000608 -0.001524 Ang= 1.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722627. 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. SCF Done: E(RHF) = -231.688684698 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 -0.001943071 0.001032841 -0.000463515 2 6 0.001880887 -0.003077402 -0.003553820 3 6 -0.000567397 -0.000217486 -0.000266662 4 6 -0.000098886 -0.000307467 0.000363200 5 1 -0.000001897 0.000162591 0.000036372 6 1 -0.000111948 0.000097860 -0.000107742 7 1 0.000062302 -0.000097338 0.000023999 8 1 0.001161652 0.000297116 0.000479120 9 1 0.000108279 0.000157118 0.000082134 10 6 0.000557828 0.003196125 0.000199706 11 6 0.001027092 0.001176357 0.000397082 12 1 -0.000038155 0.000300562 0.000521218 13 1 -0.000076983 -0.000106578 0.000908669 14 1 0.000055287 -0.001969117 0.000958469 15 1 -0.000966798 -0.001321560 -0.000642599 16 1 -0.001048192 0.000676379 0.001064368 ------------------------------------------------------------------- Cartesian Forces: Max 0.003553820 RMS 0.001100273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004124913 RMS 0.001003313 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.64D-04 DEPred=-1.70D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 2.4000D+00 9.9255D-01 Trust test= 1.55D+00 RLast= 3.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00410 0.00655 0.01738 0.02718 Eigenvalues --- 0.03192 0.03214 0.03624 0.04011 0.04665 Eigenvalues --- 0.04880 0.05445 0.05811 0.09681 0.10225 Eigenvalues --- 0.13191 0.13933 0.15958 0.15999 0.16000 Eigenvalues --- 0.16003 0.16137 0.16823 0.21956 0.23436 Eigenvalues --- 0.25097 0.27447 0.30985 0.32818 0.34127 Eigenvalues --- 0.34761 0.35262 0.36455 0.36580 0.36690 Eigenvalues --- 0.36799 0.37282 0.37382 0.38486 0.58352 Eigenvalues --- 0.62871 1.17702 RFO step: Lambda=-3.45790471D-04 EMin= 5.28064238D-04 Quartic linear search produced a step of 1.15284. Iteration 1 RMS(Cart)= 0.10401990 RMS(Int)= 0.02769057 Iteration 2 RMS(Cart)= 0.04906311 RMS(Int)= 0.00125635 Iteration 3 RMS(Cart)= 0.00207894 RMS(Int)= 0.00006804 Iteration 4 RMS(Cart)= 0.00000206 RMS(Int)= 0.00006803 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92264 0.00135 -0.00543 -0.00097 -0.00640 2.91624 R2 2.85376 0.00067 0.00017 -0.00018 -0.00001 2.85375 R3 2.05056 -0.00062 0.00157 0.00080 0.00237 2.05292 R4 2.05318 0.00012 -0.00032 -0.00034 -0.00066 2.05252 R5 2.85511 0.00412 -0.01581 -0.00893 -0.02474 2.83037 R6 2.05229 -0.00056 0.00201 0.00079 0.00280 2.05509 R7 2.05382 -0.00062 0.00302 0.00208 0.00510 2.05892 R8 2.48727 0.00025 -0.00007 -0.00006 -0.00013 2.48714 R9 2.03264 0.00010 -0.00050 -0.00016 -0.00065 2.03199 R10 2.03069 0.00005 -0.00011 -0.00003 -0.00015 2.03055 R11 2.02842 0.00001 0.00005 0.00002 0.00007 2.02849 R12 2.48589 0.00176 -0.00173 0.00008 -0.00165 2.48424 R13 2.03175 0.00001 -0.00069 -0.00012 -0.00081 2.03094 R14 2.03261 -0.00038 0.00152 0.00035 0.00187 2.03448 R15 2.02647 0.00068 -0.00165 -0.00075 -0.00240 2.02407 A1 1.95780 0.00066 0.00038 0.00024 0.00064 1.95844 A2 1.91138 -0.00118 0.00705 0.00383 0.01088 1.92226 A3 1.90048 -0.00008 0.00130 0.00030 0.00159 1.90207 A4 1.90065 0.00048 -0.00485 -0.00233 -0.00720 1.89346 A5 1.91636 -0.00014 -0.00258 -0.00160 -0.00418 1.91218 A6 1.87537 0.00024 -0.00133 -0.00046 -0.00185 1.87352 A7 1.98342 -0.00125 0.00803 0.00265 0.01058 1.99400 A8 1.90576 -0.00092 0.00365 0.00205 0.00577 1.91153 A9 1.89148 0.00070 -0.00172 -0.00105 -0.00301 1.88847 A10 1.88560 0.00188 -0.01391 -0.00494 -0.01880 1.86680 A11 1.92485 -0.00044 0.01042 0.00484 0.01517 1.94001 A12 1.86940 0.00008 -0.00729 -0.00395 -0.01116 1.85824 A13 2.16943 0.00052 -0.00256 -0.00125 -0.00382 2.16561 A14 2.03182 -0.00036 0.00330 0.00133 0.00462 2.03644 A15 2.08191 -0.00016 -0.00072 -0.00004 -0.00077 2.08114 A16 2.12722 -0.00004 0.00005 0.00006 0.00011 2.12732 A17 2.12634 0.00005 0.00015 0.00003 0.00019 2.12653 A18 2.02962 -0.00002 -0.00020 -0.00009 -0.00029 2.02933 A19 2.15132 0.00407 -0.01674 -0.00467 -0.02161 2.12971 A20 2.04779 -0.00235 0.01226 0.00341 0.01546 2.06325 A21 2.08373 -0.00170 0.00412 0.00109 0.00501 2.08874 A22 2.12207 0.00081 -0.00623 -0.00275 -0.00900 2.11307 A23 2.13175 -0.00067 0.00593 0.00297 0.00888 2.14063 A24 2.02934 -0.00014 0.00031 -0.00031 -0.00002 2.02932 D1 -1.20914 0.00053 0.01242 0.01047 0.02290 -1.18624 D2 2.96776 -0.00039 0.02224 0.01355 0.03579 3.00355 D3 0.93708 -0.00037 0.02989 0.01772 0.04761 0.98469 D4 2.96163 0.00030 0.01344 0.01061 0.02407 2.98570 D5 0.85534 -0.00062 0.02327 0.01370 0.03696 0.89230 D6 -1.17534 -0.00060 0.03092 0.01786 0.04878 -1.12656 D7 0.91561 0.00073 0.01032 0.00882 0.01913 0.93475 D8 -1.19067 -0.00019 0.02014 0.01190 0.03202 -1.15865 D9 3.06183 -0.00017 0.02779 0.01607 0.04385 3.10568 D10 -2.02474 0.00040 0.01110 0.00827 0.01937 -2.00536 D11 1.10934 0.00032 0.01401 0.01344 0.02747 1.13681 D12 0.09385 -0.00033 0.01691 0.01166 0.02855 0.12240 D13 -3.05526 -0.00041 0.01983 0.01683 0.03665 -3.01861 D14 2.14280 0.00016 0.01098 0.00884 0.01983 2.16263 D15 -1.00630 0.00008 0.01389 0.01401 0.02793 -0.97838 D16 -2.67257 0.00031 0.16601 0.14069 0.30688 -2.36569 D17 0.44070 0.00126 0.14309 0.13346 0.27663 0.71732 D18 -0.55498 -0.00033 0.16601 0.14151 0.30757 -0.24741 D19 2.55829 0.00062 0.14309 0.13427 0.27731 2.83560 D20 1.48281 0.00061 0.15501 0.13657 0.29151 1.77432 D21 -1.68711 0.00156 0.13209 0.12934 0.26126 -1.42585 D22 -0.00884 -0.00019 0.00568 0.00235 0.00802 -0.00082 D23 3.13331 -0.00014 0.00288 0.00489 0.00776 3.14107 D24 3.14047 -0.00011 0.00266 -0.00296 -0.00030 3.14017 D25 -0.00057 -0.00006 -0.00014 -0.00042 -0.00055 -0.00111 D26 -0.00543 0.00047 -0.01930 0.00032 -0.01890 -0.02433 D27 3.12920 0.00097 -0.01638 -0.01630 -0.03260 3.09660 D28 -3.11814 -0.00050 0.00404 0.00766 0.01163 -3.10652 D29 0.01649 0.00000 0.00696 -0.00896 -0.00207 0.01441 Item Value Threshold Converged? Maximum Force 0.004125 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.605767 0.001800 NO RMS Displacement 0.148903 0.001200 NO Predicted change in Energy=-4.575967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488203 0.964079 -0.332064 2 6 0 0.913637 0.738099 0.272317 3 6 0 -1.583272 0.392421 0.536588 4 6 0 -2.364122 -0.604599 0.178203 5 1 0 -1.716858 0.842722 1.503859 6 1 0 -2.268795 -1.084696 -0.778358 7 1 0 -3.132145 -0.983325 0.825473 8 1 0 -0.551064 0.502908 -1.313669 9 1 0 -0.648209 2.030200 -0.464334 10 6 0 1.173592 1.510698 1.528827 11 6 0 2.303120 2.151901 1.731819 12 1 0 3.095923 2.124881 1.003943 13 1 0 2.484123 2.740255 2.608351 14 1 0 0.384763 1.579313 2.255520 15 1 0 1.672165 1.037823 -0.447037 16 1 0 1.046341 -0.331218 0.433669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543210 0.000000 3 C 1.510141 2.534538 0.000000 4 C 2.498039 3.543360 1.316136 0.000000 5 H 2.212450 2.906397 1.075282 2.066652 0.000000 6 H 2.750848 3.815019 2.093059 1.074518 3.037776 7 H 3.481768 4.431437 2.091684 1.073429 2.407840 8 H 1.086361 2.171639 2.121582 2.596042 3.068064 9 H 1.086145 2.156743 2.135066 3.209264 2.534935 10 C 2.554070 1.497766 3.136141 4.337521 2.966735 11 C 3.669062 2.461635 4.430394 5.638720 4.233927 12 H 3.997291 2.687158 5.011457 6.159871 5.005668 13 H 4.542638 3.454289 5.133053 6.371746 4.740124 14 H 2.799317 2.218207 2.869949 4.079349 2.350399 15 H 2.164682 1.087507 3.461492 4.402283 3.915295 16 H 2.149178 1.089534 2.729305 3.430927 3.187274 6 7 8 9 10 6 H 0.000000 7 H 1.824260 0.000000 8 H 2.399509 3.666988 0.000000 9 H 3.525264 4.112770 1.750265 0.000000 10 C 4.889703 5.025359 3.474171 2.749824 0.000000 11 C 6.138318 6.339812 4.487822 3.680794 1.314603 12 H 6.500629 6.962875 4.615478 4.022851 2.085205 13 H 6.977842 6.970378 5.440618 4.444893 2.096348 14 H 4.831431 4.580480 3.843636 2.944136 1.074729 15 H 4.488432 5.365232 2.445390 2.523737 2.091943 16 H 3.609274 4.247175 2.510111 3.042072 2.146677 11 12 13 14 15 11 C 0.000000 12 H 1.076601 0.000000 13 H 1.071089 1.824037 0.000000 14 H 2.069351 3.035536 2.424786 0.000000 15 H 2.527189 2.305239 3.590675 3.042109 0.000000 16 H 3.070923 3.249373 4.028699 2.721573 1.744011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646718 0.713472 -0.506219 2 6 0 -0.615533 0.671760 0.380617 3 6 0 1.577640 -0.442827 -0.228945 4 6 0 2.786880 -0.311898 0.273859 5 1 0 1.210362 -1.425573 -0.464632 6 1 0 3.196741 0.649482 0.523564 7 1 0 3.418881 -1.159982 0.457103 8 1 0 1.189449 1.639927 -0.340983 9 1 0 0.346017 0.696052 -1.549764 10 6 0 -1.543492 -0.463968 0.076778 11 6 0 -2.844814 -0.297555 -0.007174 12 1 0 -3.293862 0.666007 0.163041 13 1 0 -3.513851 -1.093801 -0.263327 14 1 0 -1.115985 -1.428245 -0.129254 15 1 0 -1.183454 1.589645 0.247861 16 1 0 -0.298694 0.652583 1.422888 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4187347 1.5723300 1.4777017 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9463579337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009472 -0.001878 -0.002632 Ang= 1.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722669. 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. SCF Done: E(RHF) = -231.689135142 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 -0.005067872 0.002338953 -0.000580865 2 6 0.005681356 -0.009788370 -0.009040391 3 6 -0.001355034 -0.000469201 -0.000653180 4 6 -0.000342660 -0.000609768 0.000742138 5 1 0.000225194 0.000493941 0.000086735 6 1 -0.000196048 0.000183237 -0.000243219 7 1 0.000151858 -0.000236980 0.000082366 8 1 0.002837569 0.000374281 0.001308571 9 1 0.000463221 0.000394670 0.000209112 10 6 -0.000983000 0.007475498 0.002381446 11 6 0.002732217 0.002840372 0.000246285 12 1 -0.000217407 0.000636991 0.001617531 13 1 0.000254413 -0.000560699 0.002281401 14 1 0.000499306 -0.003118538 0.001040819 15 1 -0.002889631 -0.001983069 -0.001829148 16 1 -0.001793483 0.002028682 0.002350398 ------------------------------------------------------------------- Cartesian Forces: Max 0.009788370 RMS 0.002820981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010497198 RMS 0.002376462 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.50D-04 DEPred=-4.58D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 7.18D-01 DXNew= 2.4000D+00 2.1549D+00 Trust test= 9.84D-01 RLast= 7.18D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00413 0.00656 0.01735 0.02675 Eigenvalues --- 0.03193 0.03212 0.03625 0.03998 0.04642 Eigenvalues --- 0.04837 0.05429 0.05790 0.09727 0.10335 Eigenvalues --- 0.13206 0.13972 0.15957 0.15997 0.16000 Eigenvalues --- 0.16003 0.16142 0.16837 0.21954 0.23420 Eigenvalues --- 0.25148 0.27542 0.30976 0.32668 0.34097 Eigenvalues --- 0.34751 0.35262 0.36456 0.36543 0.36685 Eigenvalues --- 0.36799 0.37278 0.37384 0.38523 0.58429 Eigenvalues --- 0.62871 1.24145 RFO step: Lambda=-4.82393071D-04 EMin= 7.22796254D-04 Quartic linear search produced a step of 0.11735. Iteration 1 RMS(Cart)= 0.06956814 RMS(Int)= 0.00270851 Iteration 2 RMS(Cart)= 0.00422364 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00000570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91624 0.00297 -0.00075 0.00089 0.00014 2.91639 R2 2.85375 0.00135 0.00000 -0.00009 -0.00009 2.85367 R3 2.05292 -0.00151 0.00028 0.00027 0.00054 2.05347 R4 2.05252 0.00029 -0.00008 -0.00035 -0.00042 2.05209 R5 2.83037 0.01050 -0.00290 -0.00270 -0.00560 2.82477 R6 2.05509 -0.00135 0.00033 0.00016 0.00049 2.05558 R7 2.05892 -0.00186 0.00060 0.00099 0.00159 2.06051 R8 2.48714 0.00057 -0.00002 0.00006 0.00004 2.48718 R9 2.03199 0.00026 -0.00008 -0.00005 -0.00013 2.03186 R10 2.03055 0.00012 -0.00002 0.00000 -0.00002 2.03053 R11 2.02849 0.00002 0.00001 0.00003 0.00004 2.02853 R12 2.48424 0.00444 -0.00019 0.00048 0.00029 2.48453 R13 2.03094 0.00014 -0.00010 0.00046 0.00036 2.03131 R14 2.03448 -0.00127 0.00022 0.00013 0.00035 2.03483 R15 2.02407 0.00160 -0.00028 0.00001 -0.00027 2.02379 A1 1.95844 0.00147 0.00007 0.00004 0.00012 1.95856 A2 1.92226 -0.00282 0.00128 0.00088 0.00216 1.92442 A3 1.90207 -0.00031 0.00019 -0.00133 -0.00114 1.90093 A4 1.89346 0.00124 -0.00084 0.00009 -0.00076 1.89270 A5 1.91218 -0.00028 -0.00049 -0.00029 -0.00079 1.91139 A6 1.87352 0.00066 -0.00022 0.00064 0.00042 1.87395 A7 1.99400 -0.00357 0.00124 -0.00349 -0.00226 1.99174 A8 1.91153 -0.00203 0.00068 -0.00102 -0.00034 1.91119 A9 1.88847 0.00190 -0.00035 -0.00054 -0.00092 1.88756 A10 1.86680 0.00457 -0.00221 0.00255 0.00035 1.86715 A11 1.94001 -0.00092 0.00178 0.00420 0.00598 1.94599 A12 1.85824 0.00023 -0.00131 -0.00164 -0.00295 1.85529 A13 2.16561 0.00129 -0.00045 0.00017 -0.00028 2.16533 A14 2.03644 -0.00112 0.00054 -0.00079 -0.00025 2.03618 A15 2.08114 -0.00017 -0.00009 0.00062 0.00053 2.08167 A16 2.12732 -0.00007 0.00001 -0.00003 -0.00001 2.12731 A17 2.12653 0.00010 0.00002 0.00011 0.00013 2.12666 A18 2.02933 -0.00003 -0.00003 -0.00008 -0.00011 2.02922 A19 2.12971 0.00925 -0.00254 0.00472 0.00217 2.13188 A20 2.06325 -0.00541 0.00181 -0.00364 -0.00185 2.06141 A21 2.08874 -0.00373 0.00059 -0.00113 -0.00056 2.08818 A22 2.11307 0.00209 -0.00106 0.00052 -0.00054 2.11252 A23 2.14063 -0.00171 0.00104 0.00006 0.00110 2.14172 A24 2.02932 -0.00035 0.00000 -0.00051 -0.00052 2.02880 D1 -1.18624 0.00140 0.00269 0.01597 0.01866 -1.16758 D2 3.00355 -0.00062 0.00420 0.01576 0.01996 3.02351 D3 0.98469 -0.00085 0.00559 0.01856 0.02415 1.00884 D4 2.98570 0.00079 0.00282 0.01521 0.01803 3.00373 D5 0.89230 -0.00123 0.00434 0.01500 0.01934 0.91164 D6 -1.12656 -0.00146 0.00572 0.01780 0.02353 -1.10303 D7 0.93475 0.00180 0.00225 0.01471 0.01695 0.95170 D8 -1.15865 -0.00022 0.00376 0.01450 0.01826 -1.14039 D9 3.10568 -0.00045 0.00515 0.01730 0.02244 3.12812 D10 -2.00536 0.00089 0.00227 0.00934 0.01162 -1.99375 D11 1.13681 0.00068 0.00322 0.01046 0.01368 1.15049 D12 0.12240 -0.00086 0.00335 0.01054 0.01389 0.13629 D13 -3.01861 -0.00106 0.00430 0.01166 0.01596 -3.00266 D14 2.16263 0.00049 0.00233 0.01120 0.01353 2.17616 D15 -0.97838 0.00029 0.00328 0.01232 0.01560 -0.96278 D16 -2.36569 0.00004 0.03601 0.10085 0.13687 -2.22882 D17 0.71732 0.00199 0.03246 0.09970 0.13217 0.84949 D18 -0.24741 -0.00153 0.03609 0.09917 0.13527 -0.11215 D19 2.83560 0.00042 0.03254 0.09802 0.13056 2.96616 D20 1.77432 0.00091 0.03421 0.10089 0.13510 1.90942 D21 -1.42585 0.00286 0.03066 0.09975 0.13039 -1.29546 D22 -0.00082 -0.00040 0.00094 0.00164 0.00258 0.00175 D23 3.14107 -0.00035 0.00091 0.00078 0.00169 -3.14042 D24 3.14017 -0.00019 -0.00003 0.00050 0.00046 3.14063 D25 -0.00111 -0.00014 -0.00006 -0.00036 -0.00043 -0.00154 D26 -0.02433 0.00086 -0.00222 -0.01118 -0.01339 -0.03772 D27 3.09660 0.00233 -0.00383 -0.00732 -0.01114 3.08546 D28 -3.10652 -0.00107 0.00136 -0.00993 -0.00857 -3.11509 D29 0.01441 0.00040 -0.00024 -0.00607 -0.00632 0.00809 Item Value Threshold Converged? Maximum Force 0.010497 0.000450 NO RMS Force 0.002376 0.000300 NO Maximum Displacement 0.310893 0.001800 NO RMS Displacement 0.070031 0.001200 NO Predicted change in Energy=-2.904275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463994 0.956698 -0.330816 2 6 0 0.929252 0.697636 0.280318 3 6 0 -1.576748 0.414959 0.534448 4 6 0 -2.372432 -0.571721 0.180019 5 1 0 -1.711446 0.879989 1.494494 6 1 0 -2.275932 -1.065631 -0.769355 7 1 0 -3.153915 -0.928339 0.823765 8 1 0 -0.536087 0.495663 -1.312170 9 1 0 -0.596390 2.026186 -0.464571 10 6 0 1.189771 1.447696 1.546799 11 6 0 2.260932 2.192100 1.711300 12 1 0 3.012689 2.260651 0.943424 13 1 0 2.432101 2.772754 2.594737 14 1 0 0.441636 1.414796 2.317946 15 1 0 1.698116 0.995484 -0.429166 16 1 0 1.043444 -0.377457 0.421936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543286 0.000000 3 C 1.510095 2.534664 0.000000 4 C 2.497830 3.538706 1.316158 0.000000 5 H 2.212189 2.912174 1.075214 2.066933 0.000000 6 H 2.750500 3.805802 2.093062 1.074509 3.037942 7 H 3.481680 4.428473 2.091795 1.073452 2.408452 8 H 1.086648 2.173483 2.121200 2.595785 3.067008 9 H 1.085921 2.155804 2.134290 3.212312 2.528845 10 C 2.549795 1.494802 3.121703 4.316877 2.956702 11 C 3.622386 2.460590 4.389875 5.608172 4.189084 12 H 3.925724 2.687646 4.963545 6.132263 4.952511 13 H 4.499366 3.452711 5.086734 6.332450 4.686372 14 H 2.836541 2.214501 2.873050 4.054129 2.366401 15 H 2.164693 1.087765 3.462701 4.404157 3.916493 16 H 2.149180 1.090377 2.739706 3.429937 3.212626 6 7 8 9 10 6 H 0.000000 7 H 1.824207 0.000000 8 H 2.399865 3.666473 0.000000 9 H 3.531726 4.114603 1.750589 0.000000 10 C 4.867492 5.003591 3.472557 2.751478 0.000000 11 C 6.111432 6.312323 4.454501 3.595307 1.314756 12 H 6.478216 6.943413 4.560340 3.881092 2.085183 13 H 6.943767 6.930946 5.409178 4.369038 2.096984 14 H 4.803033 4.544320 3.870205 3.032111 1.074921 15 H 4.489653 5.367786 2.453809 2.515623 2.089820 16 H 3.593190 4.252382 2.502874 3.041785 2.148933 11 12 13 14 15 11 C 0.000000 12 H 1.076788 0.000000 13 H 1.070944 1.823779 0.000000 14 H 2.069314 3.035638 2.425411 0.000000 15 H 2.515998 2.283146 3.583492 3.049785 0.000000 16 H 3.122076 3.333091 4.071028 2.677536 1.742968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629074 0.717673 -0.498547 2 6 0 -0.613605 0.676353 0.415660 3 6 0 1.563977 -0.440576 -0.243985 4 6 0 2.779593 -0.313220 0.244205 5 1 0 1.194568 -1.420979 -0.485711 6 1 0 3.191155 0.645984 0.499378 7 1 0 3.415167 -1.162218 0.410183 8 1 0 1.178223 1.642780 -0.345522 9 1 0 0.304532 0.700933 -1.534701 10 6 0 -1.533272 -0.470511 0.144830 11 6 0 -2.820028 -0.300912 -0.065122 12 1 0 -3.266538 0.677647 -0.014900 13 1 0 -3.478129 -1.109725 -0.309349 14 1 0 -1.106625 -1.453900 0.064994 15 1 0 -1.193391 1.586933 0.281776 16 1 0 -0.273401 0.679702 1.451600 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2266423 1.5900190 1.4933361 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2294713597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000646 -0.000871 -0.000737 Ang= 0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722768. 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. SCF Done: E(RHF) = -231.689599851 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.005649858 0.002541605 -0.000519603 2 6 0.007113789 -0.011446961 -0.010382483 3 6 -0.001560784 -0.000425262 -0.000718947 4 6 -0.000303113 -0.000680957 0.000839649 5 1 0.000214610 0.000533745 0.000071512 6 1 -0.000235970 0.000230496 -0.000299581 7 1 0.000169294 -0.000251696 0.000095676 8 1 0.003195104 0.000307635 0.001490747 9 1 0.000513197 0.000435232 0.000251217 10 6 -0.002038225 0.007936130 0.003766107 11 6 0.002828210 0.002643939 -0.000298671 12 1 -0.000430528 0.000756961 0.001661746 13 1 0.000426225 -0.000714595 0.002456574 14 1 0.000713322 -0.002823384 0.000682539 15 1 -0.003129761 -0.001657446 -0.001948323 16 1 -0.001825513 0.002614560 0.002851840 ------------------------------------------------------------------- Cartesian Forces: Max 0.011446961 RMS 0.003215809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011180015 RMS 0.002443533 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.65D-04 DEPred=-2.90D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 3.6242D+00 1.0050D+00 Trust test= 1.60D+00 RLast= 3.35D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00413 0.00659 0.01735 0.02508 Eigenvalues --- 0.03195 0.03207 0.03629 0.03943 0.04644 Eigenvalues --- 0.04738 0.05419 0.05895 0.09686 0.10029 Eigenvalues --- 0.13177 0.14180 0.15512 0.15961 0.16000 Eigenvalues --- 0.16001 0.16014 0.16513 0.18605 0.21986 Eigenvalues --- 0.24197 0.25287 0.28079 0.32000 0.33916 Eigenvalues --- 0.34334 0.35261 0.36041 0.36458 0.36674 Eigenvalues --- 0.36799 0.37223 0.37383 0.37718 0.48170 Eigenvalues --- 0.62863 0.64060 RFO step: Lambda=-2.01351667D-03 EMin= 7.80130670D-04 Quartic linear search produced a step of 1.80108. Iteration 1 RMS(Cart)= 0.11995328 RMS(Int)= 0.02110487 Iteration 2 RMS(Cart)= 0.03376963 RMS(Int)= 0.00069410 Iteration 3 RMS(Cart)= 0.00084778 RMS(Int)= 0.00011778 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00011778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91639 0.00327 0.00026 0.01458 0.01484 2.93123 R2 2.85367 0.00147 -0.00016 0.00020 0.00004 2.85371 R3 2.05347 -0.00169 0.00098 -0.00276 -0.00178 2.05169 R4 2.05209 0.00034 -0.00076 -0.00056 -0.00132 2.05077 R5 2.82477 0.01118 -0.01009 0.02355 0.01346 2.83823 R6 2.05558 -0.00140 0.00088 -0.00325 -0.00237 2.05321 R7 2.06051 -0.00240 0.00287 -0.00549 -0.00262 2.05789 R8 2.48718 0.00058 0.00007 0.00035 0.00043 2.48760 R9 2.03186 0.00027 -0.00023 0.00106 0.00083 2.03269 R10 2.03053 0.00014 -0.00003 0.00032 0.00029 2.03082 R11 2.02853 0.00002 0.00008 -0.00003 0.00005 2.02858 R12 2.48453 0.00430 0.00052 0.00309 0.00361 2.48814 R13 2.03131 0.00008 0.00066 0.00275 0.00340 2.03471 R14 2.03483 -0.00144 0.00064 -0.00191 -0.00128 2.03355 R15 2.02379 0.00171 -0.00049 0.00394 0.00345 2.02724 A1 1.95856 0.00178 0.00021 0.00071 0.00094 1.95950 A2 1.92442 -0.00322 0.00388 -0.01544 -0.01158 1.91284 A3 1.90093 -0.00036 -0.00206 -0.00706 -0.00914 1.89179 A4 1.89270 0.00135 -0.00136 0.01338 0.01202 1.90472 A5 1.91139 -0.00036 -0.00141 0.00329 0.00185 1.91325 A6 1.87395 0.00078 0.00076 0.00547 0.00613 1.88008 A7 1.99174 -0.00360 -0.00407 -0.02830 -0.03244 1.95930 A8 1.91119 -0.00216 -0.00061 -0.01215 -0.01242 1.89877 A9 1.88756 0.00214 -0.00165 0.00404 0.00217 1.88973 A10 1.86715 0.00471 0.00063 0.03894 0.03942 1.90657 A11 1.94599 -0.00129 0.01076 -0.01303 -0.00263 1.94336 A12 1.85529 0.00040 -0.00531 0.01336 0.00788 1.86316 A13 2.16533 0.00134 -0.00051 0.00569 0.00518 2.17050 A14 2.03618 -0.00116 -0.00045 -0.00904 -0.00950 2.02668 A15 2.08167 -0.00018 0.00096 0.00337 0.00432 2.08599 A16 2.12731 -0.00008 -0.00003 -0.00026 -0.00029 2.12702 A17 2.12666 0.00010 0.00023 0.00009 0.00032 2.12698 A18 2.02922 -0.00002 -0.00020 0.00017 -0.00003 2.02918 A19 2.13188 0.00884 0.00390 0.04350 0.04723 2.17911 A20 2.06141 -0.00524 -0.00333 -0.03329 -0.03680 2.02461 A21 2.08818 -0.00349 -0.00102 -0.00791 -0.00909 2.07909 A22 2.11252 0.00217 -0.00098 0.01393 0.01286 2.12539 A23 2.14172 -0.00188 0.00198 -0.01300 -0.01111 2.13061 A24 2.02880 -0.00027 -0.00093 -0.00062 -0.00164 2.02716 D1 -1.16758 0.00153 0.03360 0.01560 0.04922 -1.11836 D2 3.02351 -0.00056 0.03595 -0.00674 0.02911 3.05262 D3 1.00884 -0.00106 0.04349 -0.01835 0.02519 1.03403 D4 3.00373 0.00085 0.03248 0.00884 0.04138 3.04512 D5 0.91164 -0.00124 0.03483 -0.01349 0.02127 0.93291 D6 -1.10303 -0.00173 0.04237 -0.02510 0.01735 -1.08568 D7 0.95170 0.00198 0.03053 0.01535 0.04591 0.99761 D8 -1.14039 -0.00010 0.03288 -0.00699 0.02579 -1.11460 D9 3.12812 -0.00060 0.04042 -0.01859 0.02188 -3.13319 D10 -1.99375 0.00101 0.02092 0.01337 0.03428 -1.95947 D11 1.15049 0.00079 0.02464 0.00304 0.02769 1.17818 D12 0.13629 -0.00095 0.02501 0.00361 0.02860 0.16488 D13 -3.00266 -0.00118 0.02874 -0.00672 0.02201 -2.98065 D14 2.17616 0.00054 0.02437 0.01956 0.04395 2.22011 D15 -0.96278 0.00031 0.02809 0.00923 0.03735 -0.92543 D16 -2.22882 -0.00005 0.24652 -0.00729 0.23957 -1.98925 D17 0.84949 0.00192 0.23804 0.03463 0.27282 1.12231 D18 -0.11215 -0.00171 0.24363 -0.01283 0.23062 0.11847 D19 2.96616 0.00027 0.23515 0.02909 0.26386 -3.05316 D20 1.90942 0.00084 0.24332 0.01906 0.26251 2.17193 D21 -1.29546 0.00282 0.23484 0.06099 0.29576 -0.99970 D22 0.00175 -0.00048 0.00465 -0.01099 -0.00636 -0.00460 D23 -3.14042 -0.00038 0.00305 -0.01114 -0.00811 3.13466 D24 3.14063 -0.00025 0.00083 -0.00042 0.00042 3.14106 D25 -0.00154 -0.00015 -0.00077 -0.00058 -0.00133 -0.00287 D26 -0.03772 0.00109 -0.02411 -0.00223 -0.02620 -0.06392 D27 3.08546 0.00249 -0.02006 0.01895 -0.00096 3.08450 D28 -3.11509 -0.00086 -0.01544 -0.04393 -0.05952 3.10858 D29 0.00809 0.00054 -0.01139 -0.02275 -0.03428 -0.02619 Item Value Threshold Converged? Maximum Force 0.011180 0.000450 NO RMS Force 0.002444 0.000300 NO Maximum Displacement 0.635751 0.001800 NO RMS Displacement 0.149179 0.001200 NO Predicted change in Energy=-1.627690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416060 0.940911 -0.354861 2 6 0 0.976312 0.611644 0.244237 3 6 0 -1.545635 0.473968 0.531974 4 6 0 -2.380372 -0.495950 0.223206 5 1 0 -1.649579 0.982853 1.473920 6 1 0 -2.311444 -1.029131 -0.707313 7 1 0 -3.166706 -0.799950 0.887748 8 1 0 -0.512706 0.473474 -1.330013 9 1 0 -0.483097 2.014919 -0.495281 10 6 0 1.226297 1.337437 1.535172 11 6 0 2.141204 2.267977 1.710270 12 1 0 2.830263 2.539234 0.929481 13 1 0 2.247622 2.794697 2.638747 14 1 0 0.578673 1.078371 2.355415 15 1 0 1.741460 0.888148 -0.475901 16 1 0 1.044764 -0.467138 0.376310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551140 0.000000 3 C 1.510117 2.542039 0.000000 4 C 2.501450 3.534761 1.316383 0.000000 5 H 2.206301 2.923220 1.075653 2.070073 0.000000 6 H 2.756405 3.795646 2.093228 1.074663 3.040382 7 H 3.484355 4.423946 2.092203 1.073477 2.413226 8 H 1.085707 2.171297 2.129305 2.615425 3.068222 9 H 1.085221 2.155444 2.135128 3.228055 2.510695 10 C 2.535112 1.501926 3.071741 4.253307 2.898300 11 C 3.544780 2.499932 4.266102 5.504116 4.009668 12 H 3.839633 2.760850 4.855082 6.071398 4.773648 13 H 4.415135 3.480751 4.920679 6.171023 4.452840 14 H 2.890326 2.198414 2.864075 3.972499 2.398179 15 H 2.161557 1.086510 3.462997 4.403859 3.912788 16 H 2.156669 1.088991 2.760449 3.428677 3.250647 6 7 8 9 10 6 H 0.000000 7 H 1.824340 0.000000 8 H 2.425084 3.685619 0.000000 9 H 3.557253 4.127713 1.753199 0.000000 10 C 4.810924 4.928088 3.461192 2.739297 0.000000 11 C 6.044973 6.185679 4.416650 3.437360 1.316669 12 H 6.469116 6.864075 4.533003 3.644613 2.093773 13 H 6.826629 6.730709 5.362700 4.229304 2.093942 14 H 4.708996 4.439594 3.890937 3.182915 1.076722 15 H 4.489492 5.366498 2.445961 2.493720 2.124069 16 H 3.571304 4.255445 2.494395 3.042143 2.152302 11 12 13 14 15 11 C 0.000000 12 H 1.076111 0.000000 13 H 1.072767 1.823821 0.000000 14 H 2.067094 3.039254 2.410694 0.000000 15 H 2.615925 2.426247 3.686755 3.066694 0.000000 16 H 3.234576 3.540095 4.147898 2.553957 1.745981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603679 0.738221 -0.497756 2 6 0 -0.604158 0.745680 0.475440 3 6 0 1.515069 -0.444080 -0.269754 4 6 0 2.742777 -0.356628 0.197095 5 1 0 1.106933 -1.409883 -0.509919 6 1 0 3.188138 0.588470 0.448775 7 1 0 3.354330 -1.225580 0.349674 8 1 0 1.173227 1.654798 -0.378337 9 1 0 0.224248 0.715166 -1.514222 10 6 0 -1.509219 -0.434836 0.268006 11 6 0 -2.749115 -0.364704 -0.169439 12 1 0 -3.230178 0.578782 -0.360296 13 1 0 -3.339865 -1.241710 -0.350284 14 1 0 -1.080069 -1.400603 0.474050 15 1 0 -1.169556 1.661137 0.324552 16 1 0 -0.221412 0.777509 1.494455 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2185103 1.6444365 1.5379817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5028208988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009706 -0.001579 -0.000227 Ang= 1.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722836. 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. SCF Done: E(RHF) = -231.691155094 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -0.002760345 0.000811788 -0.000248416 2 6 0.004768439 -0.005134113 -0.006904047 3 6 -0.000735273 -0.000115121 -0.000388754 4 6 0.000217969 -0.000415884 0.000536382 5 1 -0.000360935 0.000082224 -0.000289031 6 1 -0.000198059 0.000241776 -0.000220011 7 1 0.000055456 -0.000036714 0.000022870 8 1 0.001478431 -0.000032880 0.000873658 9 1 0.000204709 0.000333063 0.000030542 10 6 -0.001426490 0.001621916 0.005289144 11 6 0.001415897 -0.000585035 -0.002247521 12 1 -0.001625839 0.000903207 0.000084205 13 1 0.000625094 -0.001142336 0.001003199 14 1 0.000243340 0.000335323 -0.000561566 15 1 -0.000842329 0.000608431 0.000291164 16 1 -0.001060065 0.002524356 0.002728182 ------------------------------------------------------------------- Cartesian Forces: Max 0.006904047 RMS 0.001896212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003486025 RMS 0.000953745 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 Update second derivatives using D2CorX and points 10 11 DE= -1.56D-03 DEPred=-1.63D-03 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 6.64D-01 DXNew= 3.6242D+00 1.9911D+00 Trust test= 9.55D-01 RLast= 6.64D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00412 0.00659 0.01744 0.02486 Eigenvalues --- 0.03194 0.03206 0.03710 0.04159 0.04687 Eigenvalues --- 0.04794 0.05478 0.05804 0.09316 0.09971 Eigenvalues --- 0.13195 0.13340 0.15545 0.15969 0.16001 Eigenvalues --- 0.16001 0.16010 0.16276 0.20344 0.21976 Eigenvalues --- 0.23901 0.25281 0.28020 0.31947 0.33879 Eigenvalues --- 0.34274 0.35261 0.35884 0.36461 0.36673 Eigenvalues --- 0.36799 0.37167 0.37407 0.37549 0.44776 Eigenvalues --- 0.62856 0.63782 RFO step: Lambda=-5.90428427D-04 EMin= 9.03310248D-04 Quartic linear search produced a step of 0.15289. Iteration 1 RMS(Cart)= 0.08190984 RMS(Int)= 0.00428911 Iteration 2 RMS(Cart)= 0.00583828 RMS(Int)= 0.00002628 Iteration 3 RMS(Cart)= 0.00001237 RMS(Int)= 0.00002384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93123 0.00195 0.00227 0.00449 0.00676 2.93799 R2 2.85371 0.00064 0.00001 0.00016 0.00017 2.85387 R3 2.05169 -0.00090 -0.00027 -0.00099 -0.00126 2.05043 R4 2.05077 0.00031 -0.00020 0.00008 -0.00013 2.05064 R5 2.83823 0.00349 0.00206 -0.00236 -0.00030 2.83793 R6 2.05321 -0.00063 -0.00036 -0.00089 -0.00126 2.05195 R7 2.05789 -0.00224 -0.00040 -0.00502 -0.00542 2.05247 R8 2.48760 0.00003 0.00007 -0.00018 -0.00011 2.48749 R9 2.03269 -0.00018 0.00013 -0.00026 -0.00013 2.03256 R10 2.03082 0.00006 0.00004 0.00011 0.00016 2.03097 R11 2.02858 -0.00002 0.00001 -0.00006 -0.00006 2.02852 R12 2.48814 -0.00045 0.00055 -0.00164 -0.00109 2.48706 R13 2.03471 -0.00065 0.00052 -0.00149 -0.00097 2.03374 R14 2.03355 -0.00087 -0.00020 -0.00165 -0.00185 2.03171 R15 2.02724 0.00037 0.00053 0.00043 0.00095 2.02819 A1 1.95950 0.00191 0.00014 0.00551 0.00566 1.96516 A2 1.91284 -0.00194 -0.00177 -0.00890 -0.01068 1.90216 A3 1.89179 -0.00031 -0.00140 -0.00018 -0.00160 1.89019 A4 1.90472 0.00013 0.00184 0.00092 0.00277 1.90749 A5 1.91325 -0.00037 0.00028 0.00068 0.00095 1.91420 A6 1.88008 0.00052 0.00094 0.00183 0.00273 1.88281 A7 1.95930 0.00166 -0.00496 0.00703 0.00203 1.96133 A8 1.89877 -0.00101 -0.00190 0.00022 -0.00163 1.89714 A9 1.88973 0.00041 0.00033 0.00165 0.00190 1.89163 A10 1.90657 -0.00001 0.00603 -0.00269 0.00333 1.90990 A11 1.94336 -0.00227 -0.00040 -0.01902 -0.01948 1.92388 A12 1.86316 0.00122 0.00120 0.01354 0.01473 1.87789 A13 2.17050 0.00023 0.00079 -0.00081 -0.00002 2.17048 A14 2.02668 0.00006 -0.00145 0.00088 -0.00057 2.02611 A15 2.08599 -0.00029 0.00066 -0.00006 0.00060 2.08659 A16 2.12702 -0.00005 -0.00004 -0.00007 -0.00012 2.12690 A17 2.12698 0.00002 0.00005 -0.00012 -0.00007 2.12691 A18 2.02918 0.00003 0.00000 0.00020 0.00020 2.02938 A19 2.17911 -0.00151 0.00722 -0.01717 -0.00999 2.16912 A20 2.02461 0.00081 -0.00563 0.00936 0.00369 2.02830 A21 2.07909 0.00072 -0.00139 0.00796 0.00653 2.08561 A22 2.12539 0.00032 0.00197 -0.00127 0.00068 2.12607 A23 2.13061 -0.00068 -0.00170 -0.00103 -0.00275 2.12787 A24 2.02716 0.00036 -0.00025 0.00235 0.00209 2.02925 D1 -1.11836 0.00035 0.00753 0.01445 0.02197 -1.09638 D2 3.05262 -0.00002 0.00445 0.01315 0.01759 3.07021 D3 1.03403 -0.00114 0.00385 -0.00385 0.00000 1.03403 D4 3.04512 0.00026 0.00633 0.01581 0.02216 3.06727 D5 0.93291 -0.00011 0.00325 0.01451 0.01777 0.95068 D6 -1.08568 -0.00123 0.00265 -0.00249 0.00018 -1.08550 D7 0.99761 0.00090 0.00702 0.01868 0.02570 1.02331 D8 -1.11460 0.00053 0.00394 0.01739 0.02131 -1.09329 D9 -3.13319 -0.00059 0.00334 0.00039 0.00372 -3.12946 D10 -1.95947 0.00069 0.00524 0.02811 0.03335 -1.92612 D11 1.17818 0.00069 0.00423 0.02868 0.03291 1.21109 D12 0.16488 -0.00041 0.00437 0.02112 0.02549 0.19037 D13 -2.98065 -0.00042 0.00336 0.02168 0.02505 -2.95560 D14 2.22011 0.00008 0.00672 0.02427 0.03099 2.25109 D15 -0.92543 0.00007 0.00571 0.02483 0.03055 -0.89488 D16 -1.98925 0.00008 0.03663 0.10898 0.14569 -1.84356 D17 1.12231 0.00066 0.04171 0.11510 0.15685 1.27915 D18 0.11847 -0.00011 0.03526 0.11199 0.14724 0.26571 D19 -3.05316 0.00047 0.04034 0.11811 0.15840 -2.89476 D20 2.17193 0.00001 0.04014 0.11556 0.15569 2.32762 D21 -0.99970 0.00060 0.04522 0.12168 0.16685 -0.83285 D22 -0.00460 -0.00033 -0.00097 -0.00592 -0.00689 -0.01150 D23 3.13466 -0.00006 -0.00124 -0.00084 -0.00209 3.13257 D24 3.14106 -0.00032 0.00006 -0.00650 -0.00644 3.13462 D25 -0.00287 -0.00006 -0.00020 -0.00143 -0.00163 -0.00450 D26 -0.06392 0.00172 -0.00401 0.03431 0.03033 -0.03359 D27 3.08450 0.00160 -0.00015 0.02465 0.02453 3.10903 D28 3.10858 0.00112 -0.00910 0.02801 0.01888 3.12746 D29 -0.02619 0.00101 -0.00524 0.01836 0.01309 -0.01311 Item Value Threshold Converged? Maximum Force 0.003486 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.334576 0.001800 NO RMS Displacement 0.082607 0.001200 NO Predicted change in Energy=-3.545646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392018 0.939342 -0.357301 2 6 0 0.993733 0.575272 0.246268 3 6 0 -1.540101 0.509334 0.524582 4 6 0 -2.379154 -0.461520 0.231081 5 1 0 -1.653309 1.046897 1.449292 6 1 0 -2.304282 -1.018493 -0.685025 7 1 0 -3.177688 -0.739606 0.892368 8 1 0 -0.489342 0.465879 -1.328730 9 1 0 -0.427537 2.013764 -0.505331 10 6 0 1.251311 1.275248 1.549722 11 6 0 2.075265 2.291103 1.695453 12 1 0 2.653213 2.674484 0.873926 13 1 0 2.208740 2.782452 2.640268 14 1 0 0.700638 0.913321 2.400602 15 1 0 1.766134 0.845329 -0.467544 16 1 0 1.035394 -0.501342 0.383478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554718 0.000000 3 C 1.510205 2.549926 0.000000 4 C 2.501463 3.528673 1.316324 0.000000 5 H 2.205947 2.945595 1.075583 2.070316 0.000000 6 H 2.756316 3.779457 2.093174 1.074745 3.040545 7 H 3.484321 4.421210 2.092082 1.073447 2.413605 8 H 1.085041 2.166125 2.130903 2.620013 3.067542 9 H 1.085153 2.157353 2.135844 3.236996 2.501580 10 C 2.539704 1.501767 3.070752 4.235026 2.915312 11 C 3.482606 2.492775 4.197204 5.437202 3.938389 12 H 3.714845 2.748549 4.732209 5.964268 4.639636 13 H 4.375662 3.475503 4.867957 6.113616 4.398408 14 H 2.966580 2.200303 2.950181 4.010252 2.542419 15 H 2.163010 1.085846 3.468198 4.402197 3.925236 16 H 2.159127 1.086122 2.770298 3.418179 3.280568 6 7 8 9 10 6 H 0.000000 7 H 1.824496 0.000000 8 H 2.431404 3.689671 0.000000 9 H 3.570581 4.134965 1.754353 0.000000 10 C 4.785142 4.909968 3.459832 2.754484 0.000000 11 C 5.983356 6.117489 4.365128 3.344307 1.316093 12 H 6.375357 6.756905 4.427785 3.439466 2.092819 13 H 6.772897 6.668857 5.329081 4.175600 2.092278 14 H 4.720439 4.477538 3.940072 3.305783 1.076210 15 H 4.482122 5.366820 2.443930 2.485732 2.125849 16 H 3.544373 4.250388 2.488372 3.042353 2.136122 11 12 13 14 15 11 C 0.000000 12 H 1.075133 0.000000 13 H 1.073272 1.824603 0.000000 14 H 2.070053 3.040556 2.413599 0.000000 15 H 2.619997 2.435623 3.688745 3.060419 0.000000 16 H 3.255820 3.597743 4.153691 2.486387 1.752639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586877 0.743390 -0.495584 2 6 0 -0.604517 0.760233 0.503137 3 6 0 1.497965 -0.443702 -0.291992 4 6 0 2.723816 -0.366800 0.181384 5 1 0 1.090499 -1.403447 -0.556078 6 1 0 3.169943 0.573067 0.451008 7 1 0 3.334437 -1.239091 0.317545 8 1 0 1.158500 1.658203 -0.378632 9 1 0 0.186056 0.727648 -1.503876 10 6 0 -1.507973 -0.427592 0.335380 11 6 0 -2.698216 -0.380486 -0.224265 12 1 0 -3.121557 0.541875 -0.579154 13 1 0 -3.300776 -1.259536 -0.351170 14 1 0 -1.125739 -1.369320 0.689321 15 1 0 -1.174238 1.671845 0.350026 16 1 0 -0.204830 0.788498 1.512648 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7923762 1.6716450 1.5673216 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7759862202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002090 0.000069 -0.000212 Ang= 0.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722920. 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. SCF Done: E(RHF) = -231.691448094 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.001013416 0.000001312 -0.000348010 2 6 0.000798483 -0.003242085 -0.004581069 3 6 0.000186070 -0.000050027 -0.000151270 4 6 -0.000045334 -0.000235077 0.000198648 5 1 0.000138051 0.000053478 0.000060683 6 1 -0.000040404 0.000054978 -0.000056493 7 1 0.000007074 -0.000025343 0.000009170 8 1 0.000497629 0.000044951 0.000247773 9 1 0.000253004 0.000158526 0.000078643 10 6 -0.000073786 0.001752969 0.003873652 11 6 0.000505240 0.000619742 0.000192113 12 1 -0.000327555 0.000127581 0.000080784 13 1 0.000418605 -0.000318032 0.000220229 14 1 -0.000132536 0.000368250 -0.000324697 15 1 -0.000777845 0.000053445 0.000164082 16 1 -0.000393280 0.000635332 0.000335762 ------------------------------------------------------------------- Cartesian Forces: Max 0.004581069 RMS 0.001067119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004763994 RMS 0.000635830 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 Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -2.93D-04 DEPred=-3.55D-04 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 3.6242D+00 1.1847D+00 Trust test= 8.26D-01 RLast= 3.95D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00412 0.00655 0.01744 0.02432 Eigenvalues --- 0.03183 0.03195 0.03396 0.03738 0.04374 Eigenvalues --- 0.04805 0.05464 0.05515 0.09099 0.09942 Eigenvalues --- 0.12800 0.13249 0.15621 0.15972 0.15998 Eigenvalues --- 0.16001 0.16002 0.16248 0.20853 0.21985 Eigenvalues --- 0.24177 0.25375 0.27894 0.31996 0.33862 Eigenvalues --- 0.34129 0.35258 0.35537 0.36474 0.36660 Eigenvalues --- 0.36716 0.36799 0.37332 0.37434 0.43016 Eigenvalues --- 0.62858 0.64186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-5.58688365D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92550 0.07450 Iteration 1 RMS(Cart)= 0.05066348 RMS(Int)= 0.00124098 Iteration 2 RMS(Cart)= 0.00208674 RMS(Int)= 0.00001201 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00001192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93799 0.00000 -0.00050 0.00344 0.00294 2.94093 R2 2.85387 -0.00009 -0.00001 -0.00087 -0.00088 2.85299 R3 2.05043 -0.00029 0.00009 -0.00148 -0.00138 2.04905 R4 2.05064 0.00014 0.00001 0.00049 0.00050 2.05114 R5 2.83793 0.00476 0.00002 0.01644 0.01646 2.85439 R6 2.05195 -0.00065 0.00009 -0.00278 -0.00268 2.04927 R7 2.05247 -0.00060 0.00040 -0.00451 -0.00410 2.04837 R8 2.48749 0.00017 0.00001 0.00013 0.00014 2.48763 R9 2.03256 0.00006 0.00001 0.00032 0.00033 2.03289 R10 2.03097 0.00002 -0.00001 0.00010 0.00008 2.03106 R11 2.02852 0.00001 0.00000 -0.00004 -0.00004 2.02848 R12 2.48706 0.00076 0.00008 0.00016 0.00024 2.48729 R13 2.03374 -0.00031 0.00007 -0.00087 -0.00080 2.03294 R14 2.03171 -0.00019 0.00014 -0.00135 -0.00121 2.03050 R15 2.02819 0.00010 -0.00007 0.00072 0.00065 2.02884 A1 1.96516 -0.00064 -0.00042 -0.00269 -0.00311 1.96205 A2 1.90216 -0.00019 0.00080 -0.00668 -0.00588 1.89628 A3 1.89019 0.00002 0.00012 -0.00149 -0.00136 1.88882 A4 1.90749 0.00047 -0.00021 0.00517 0.00494 1.91244 A5 1.91420 0.00033 -0.00007 0.00348 0.00340 1.91760 A6 1.88281 0.00002 -0.00020 0.00230 0.00208 1.88489 A7 1.96133 -0.00009 -0.00015 -0.00085 -0.00103 1.96030 A8 1.89714 -0.00018 0.00012 -0.00100 -0.00088 1.89626 A9 1.89163 -0.00012 -0.00014 -0.00099 -0.00117 1.89045 A10 1.90990 0.00030 -0.00025 0.00598 0.00574 1.91564 A11 1.92388 -0.00014 0.00145 -0.01379 -0.01235 1.91153 A12 1.87789 0.00025 -0.00110 0.01132 0.01024 1.88813 A13 2.17048 0.00028 0.00000 0.00178 0.00178 2.17226 A14 2.02611 -0.00027 0.00004 -0.00219 -0.00216 2.02396 A15 2.08659 -0.00001 -0.00004 0.00038 0.00033 2.08692 A16 2.12690 -0.00002 0.00001 -0.00017 -0.00016 2.12673 A17 2.12691 0.00002 0.00001 -0.00006 -0.00006 2.12685 A18 2.02938 0.00000 -0.00001 0.00023 0.00021 2.02959 A19 2.16912 0.00064 0.00074 0.00250 0.00321 2.17233 A20 2.02830 -0.00030 -0.00027 -0.00282 -0.00313 2.02518 A21 2.08561 -0.00033 -0.00049 0.00057 0.00006 2.08567 A22 2.12607 0.00002 -0.00005 0.00192 0.00186 2.12793 A23 2.12787 -0.00002 0.00020 -0.00305 -0.00285 2.12501 A24 2.02925 0.00001 -0.00016 0.00113 0.00097 2.03022 D1 -1.09638 0.00015 -0.00164 -0.01424 -0.01587 -1.11226 D2 3.07021 -0.00004 -0.00131 -0.02053 -0.02183 3.04838 D3 1.03403 -0.00018 0.00000 -0.03287 -0.03287 1.00116 D4 3.06727 0.00011 -0.00165 -0.01436 -0.01601 3.05126 D5 0.95068 -0.00008 -0.00132 -0.02064 -0.02197 0.92871 D6 -1.08550 -0.00022 -0.00001 -0.03299 -0.03301 -1.11851 D7 1.02331 0.00017 -0.00191 -0.01261 -0.01453 1.00878 D8 -1.09329 -0.00002 -0.00159 -0.01890 -0.02049 -1.11377 D9 -3.12946 -0.00015 -0.00028 -0.03125 -0.03153 3.12220 D10 -1.92612 0.00011 -0.00248 0.00228 -0.00021 -1.92633 D11 1.21109 0.00001 -0.00245 -0.00474 -0.00718 1.20391 D12 0.19037 -0.00023 -0.00190 -0.00437 -0.00628 0.18409 D13 -2.95560 -0.00032 -0.00187 -0.01138 -0.01326 -2.96886 D14 2.25109 0.00027 -0.00231 0.00353 0.00123 2.25232 D15 -0.89488 0.00018 -0.00228 -0.00349 -0.00575 -0.90063 D16 -1.84356 -0.00026 -0.01085 -0.08596 -0.09679 -1.94035 D17 1.27915 -0.00012 -0.01168 -0.07041 -0.08209 1.19707 D18 0.26571 -0.00035 -0.01097 -0.08366 -0.09462 0.17109 D19 -2.89476 -0.00020 -0.01180 -0.06812 -0.07991 -2.97467 D20 2.32762 0.00005 -0.01160 -0.07444 -0.08606 2.24156 D21 -0.83285 0.00020 -0.01243 -0.05890 -0.07136 -0.90420 D22 -0.01150 -0.00012 0.00051 -0.00809 -0.00758 -0.01907 D23 3.13257 -0.00007 0.00016 -0.00544 -0.00529 3.12729 D24 3.13462 -0.00002 0.00048 -0.00084 -0.00036 3.13426 D25 -0.00450 0.00003 0.00012 0.00181 0.00193 -0.00256 D26 -0.03359 0.00034 -0.00226 0.02558 0.02332 -0.01027 D27 3.10903 0.00056 -0.00183 0.03110 0.02928 3.13831 D28 3.12746 0.00019 -0.00141 0.00959 0.00817 3.13563 D29 -0.01311 0.00041 -0.00097 0.01511 0.01413 0.00103 Item Value Threshold Converged? Maximum Force 0.004764 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.185962 0.001800 NO RMS Displacement 0.050318 0.001200 NO Predicted change in Energy=-1.091283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413091 0.945564 -0.361707 2 6 0 0.979067 0.599905 0.241953 3 6 0 -1.551608 0.492614 0.520293 4 6 0 -2.376127 -0.490510 0.226120 5 1 0 -1.665912 1.021066 1.450309 6 1 0 -2.299542 -1.038527 -0.695283 7 1 0 -3.164975 -0.786590 0.891176 8 1 0 -0.496485 0.472821 -1.333964 9 1 0 -0.463144 2.020188 -0.505940 10 6 0 1.233974 1.319925 1.545077 11 6 0 2.123399 2.276755 1.705798 12 1 0 2.750101 2.611162 0.899603 13 1 0 2.266573 2.761839 2.652819 14 1 0 0.630589 1.011728 2.380694 15 1 0 1.744891 0.864317 -0.478866 16 1 0 1.023287 -0.470795 0.405027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556274 0.000000 3 C 1.509738 2.548196 0.000000 4 C 2.502271 3.527972 1.316398 0.000000 5 H 2.204237 2.938268 1.075758 2.070725 0.000000 6 H 2.758004 3.783140 2.093185 1.074789 3.040883 7 H 3.484672 4.417799 2.092097 1.073426 2.414009 8 H 1.084309 2.162619 2.133529 2.625819 3.069252 9 H 1.085415 2.157897 2.138081 3.240220 2.504358 10 C 2.547311 1.510477 3.081248 4.248547 2.916786 11 C 3.532764 2.502831 4.253734 5.485703 4.000114 12 H 3.790897 2.759387 4.810075 6.029276 4.725765 13 H 4.423439 3.484810 4.927022 6.166141 4.465508 14 H 2.935031 2.205731 2.914198 3.992399 2.477826 15 H 2.162686 1.084426 3.464590 4.394923 3.921717 16 H 2.158039 1.083950 2.751640 3.404176 3.248085 6 7 8 9 10 6 H 0.000000 7 H 1.824637 0.000000 8 H 2.437847 3.695701 0.000000 9 H 3.572667 4.138820 1.755301 0.000000 10 C 4.802837 4.920949 3.464239 2.752681 0.000000 11 C 6.026499 6.165597 4.399787 3.412889 1.316219 12 H 6.431391 6.821504 4.483486 3.556648 2.093459 13 H 6.819235 6.722830 5.363630 4.240183 2.091044 14 H 4.717080 4.456334 3.919108 3.247445 1.075786 15 H 4.474940 5.358105 2.430685 2.492426 2.136578 16 H 3.546010 4.228191 2.494837 3.040450 2.133256 11 12 13 14 15 11 C 0.000000 12 H 1.074492 0.000000 13 H 1.073617 1.824902 0.000000 14 H 2.069846 3.040420 2.411096 0.000000 15 H 2.628880 2.441740 3.698675 3.072537 0.000000 16 H 3.232845 3.567205 4.128953 2.501069 1.756276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602171 0.747648 -0.493986 2 6 0 -0.600617 0.745907 0.493580 3 6 0 1.514332 -0.438370 -0.292411 4 6 0 2.734609 -0.365060 0.195906 5 1 0 1.108601 -1.396419 -0.565868 6 1 0 3.178532 0.573199 0.474785 7 1 0 3.343173 -1.238508 0.333682 8 1 0 1.163215 1.665125 -0.355453 9 1 0 0.210258 0.743819 -1.506170 10 6 0 -1.512341 -0.440165 0.284942 11 6 0 -2.737508 -0.363444 -0.189940 12 1 0 -3.184667 0.575724 -0.459280 13 1 0 -3.347464 -1.236819 -0.323444 14 1 0 -1.105081 -1.400689 0.547331 15 1 0 -1.159503 1.665706 0.360932 16 1 0 -0.210933 0.729767 1.504933 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0258533 1.6493951 1.5448234 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3688845925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007670 -0.000035 0.000657 Ang= -0.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722833. 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. SCF Done: E(RHF) = -231.691507498 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.000608144 0.000112315 0.000214440 2 6 -0.001546969 0.001050409 0.000812346 3 6 0.000310806 -0.000114124 -0.000008530 4 6 -0.000068377 0.000072009 -0.000027785 5 1 -0.000238059 -0.000025664 -0.000120992 6 1 0.000035985 -0.000010006 0.000044746 7 1 -0.000009788 -0.000005261 -0.000003513 8 1 -0.000394487 -0.000025622 -0.000171841 9 1 -0.000082294 -0.000105823 -0.000094474 10 6 0.000517163 -0.000043404 -0.000728231 11 6 0.000055833 0.000082527 0.000578236 12 1 0.000136746 -0.000052837 -0.000108882 13 1 -0.000098864 0.000296500 -0.000242670 14 1 0.000175093 -0.000166013 -0.000123035 15 1 0.000430399 -0.000020001 0.000510251 16 1 0.000168670 -0.001045005 -0.000530064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546969 RMS 0.000414529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959367 RMS 0.000244281 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 Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -5.94D-05 DEPred=-1.09D-04 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 3.6242D+00 6.8407D-01 Trust test= 5.44D-01 RLast= 2.28D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00409 0.00642 0.01755 0.02463 Eigenvalues --- 0.03187 0.03206 0.03634 0.03755 0.04473 Eigenvalues --- 0.04952 0.05514 0.05626 0.09277 0.09914 Eigenvalues --- 0.13093 0.13698 0.15608 0.15971 0.16000 Eigenvalues --- 0.16001 0.16077 0.16379 0.20844 0.21982 Eigenvalues --- 0.24165 0.25541 0.27520 0.31995 0.33888 Eigenvalues --- 0.34135 0.35262 0.35668 0.36460 0.36673 Eigenvalues --- 0.36799 0.37005 0.37379 0.37878 0.41282 Eigenvalues --- 0.62859 0.63954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.08826906D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69173 0.29891 0.00935 Iteration 1 RMS(Cart)= 0.01492622 RMS(Int)= 0.00011894 Iteration 2 RMS(Cart)= 0.00020738 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94093 -0.00010 -0.00097 -0.00007 -0.00104 2.93989 R2 2.85299 -0.00007 0.00027 -0.00025 0.00003 2.85302 R3 2.04905 0.00020 0.00044 0.00004 0.00048 2.04952 R4 2.05114 -0.00009 -0.00015 -0.00005 -0.00020 2.05094 R5 2.85439 -0.00035 -0.00507 0.00317 -0.00190 2.85249 R6 2.04927 -0.00004 0.00084 -0.00063 0.00021 2.04948 R7 2.04837 0.00096 0.00132 0.00092 0.00223 2.05060 R8 2.48763 -0.00002 -0.00004 0.00007 0.00003 2.48766 R9 2.03289 -0.00009 -0.00010 -0.00004 -0.00014 2.03274 R10 2.03106 -0.00003 -0.00003 -0.00003 -0.00006 2.03100 R11 2.02848 0.00001 0.00001 0.00001 0.00002 2.02850 R12 2.48729 0.00033 -0.00006 0.00048 0.00042 2.48771 R13 2.03294 -0.00015 0.00026 -0.00047 -0.00022 2.03272 R14 2.03050 0.00015 0.00039 -0.00001 0.00038 2.03088 R15 2.02884 -0.00009 -0.00021 -0.00014 -0.00035 2.02849 A1 1.96205 0.00011 0.00091 -0.00065 0.00025 1.96230 A2 1.89628 0.00022 0.00191 -0.00026 0.00165 1.89793 A3 1.88882 0.00005 0.00044 0.00065 0.00109 1.88991 A4 1.91244 -0.00031 -0.00155 -0.00051 -0.00205 1.91039 A5 1.91760 -0.00002 -0.00106 0.00086 -0.00020 1.91740 A6 1.88489 -0.00007 -0.00067 -0.00007 -0.00073 1.88416 A7 1.96030 0.00054 0.00030 0.00113 0.00143 1.96173 A8 1.89626 0.00033 0.00029 0.00122 0.00151 1.89777 A9 1.89045 -0.00035 0.00034 -0.00047 -0.00012 1.89033 A10 1.91564 -0.00078 -0.00180 -0.00372 -0.00552 1.91012 A11 1.91153 0.00039 0.00399 0.00207 0.00606 1.91759 A12 1.88813 -0.00014 -0.00329 -0.00024 -0.00354 1.88459 A13 2.17226 -0.00008 -0.00055 0.00020 -0.00035 2.17191 A14 2.02396 0.00022 0.00067 0.00032 0.00099 2.02495 A15 2.08692 -0.00014 -0.00011 -0.00052 -0.00062 2.08629 A16 2.12673 -0.00002 0.00005 -0.00013 -0.00008 2.12665 A17 2.12685 0.00002 0.00002 0.00012 0.00014 2.12699 A18 2.02959 0.00000 -0.00007 0.00002 -0.00005 2.02954 A19 2.17233 0.00011 -0.00090 0.00086 -0.00003 2.17230 A20 2.02518 -0.00016 0.00093 -0.00109 -0.00015 2.02502 A21 2.08567 0.00005 -0.00008 0.00023 0.00016 2.08583 A22 2.12793 -0.00019 -0.00058 -0.00067 -0.00125 2.12668 A23 2.12501 0.00030 0.00091 0.00087 0.00178 2.12679 A24 2.03022 -0.00010 -0.00032 -0.00020 -0.00052 2.02970 D1 -1.11226 -0.00042 0.00469 -0.00432 0.00036 -1.11189 D2 3.04838 -0.00001 0.00657 -0.00121 0.00535 3.05373 D3 1.00116 0.00017 0.01013 -0.00133 0.00880 1.00996 D4 3.05126 -0.00026 0.00473 -0.00308 0.00165 3.05291 D5 0.92871 0.00015 0.00661 0.00003 0.00664 0.93535 D6 -1.11851 0.00033 0.01017 -0.00009 0.01009 -1.10842 D7 1.00878 -0.00033 0.00424 -0.00322 0.00102 1.00980 D8 -1.11377 0.00007 0.00612 -0.00010 0.00601 -1.10776 D9 3.12220 0.00026 0.00968 -0.00022 0.00946 3.13166 D10 -1.92633 0.00000 -0.00025 0.00656 0.00631 -1.92001 D11 1.20391 0.00009 0.00191 0.00719 0.00909 1.21300 D12 0.18409 0.00015 0.00170 0.00545 0.00715 0.19124 D13 -2.96886 0.00024 0.00385 0.00607 0.00993 -2.95893 D14 2.25232 -0.00013 -0.00067 0.00557 0.00490 2.25723 D15 -0.90063 -0.00004 0.00149 0.00620 0.00768 -0.89295 D16 -1.94035 0.00008 0.02847 0.00402 0.03249 -1.90786 D17 1.19707 0.00000 0.02384 0.00373 0.02757 1.22464 D18 0.17109 0.00031 0.02779 0.00374 0.03153 0.20262 D19 -2.97467 0.00023 0.02315 0.00345 0.02660 -2.94807 D20 2.24156 -0.00009 0.02507 0.00246 0.02753 2.26909 D21 -0.90420 -0.00017 0.02044 0.00217 0.02261 -0.88159 D22 -0.01907 0.00009 0.00240 0.00029 0.00269 -0.01638 D23 3.12729 0.00005 0.00165 -0.00033 0.00131 3.12860 D24 3.13426 0.00000 0.00017 -0.00036 -0.00019 3.13407 D25 -0.00256 -0.00004 -0.00058 -0.00098 -0.00157 -0.00413 D26 -0.01027 -0.00013 -0.00747 0.00070 -0.00677 -0.01704 D27 3.13831 -0.00032 -0.00926 0.00060 -0.00866 3.12966 D28 3.13563 -0.00005 -0.00270 0.00100 -0.00169 3.13394 D29 0.00103 -0.00025 -0.00448 0.00091 -0.00357 -0.00254 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.055665 0.001800 NO RMS Displacement 0.014948 0.001200 NO Predicted change in Energy=-2.099749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408114 0.945850 -0.359927 2 6 0 0.981001 0.591533 0.244305 3 6 0 -1.550265 0.498550 0.520280 4 6 0 -2.375874 -0.483867 0.226736 5 1 0 -1.668622 1.031661 1.447034 6 1 0 -2.295888 -1.036643 -0.691496 7 1 0 -3.168243 -0.775434 0.889615 8 1 0 -0.495565 0.474300 -1.332687 9 1 0 -0.452660 2.020641 -0.503925 10 6 0 1.240472 1.306654 1.548062 11 6 0 2.111557 2.281529 1.702467 12 1 0 2.722065 2.630541 0.889795 13 1 0 2.254762 2.768840 2.648129 14 1 0 0.653686 0.982271 2.389207 15 1 0 1.750530 0.856924 -0.472364 16 1 0 1.022156 -0.481888 0.397878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555724 0.000000 3 C 1.509751 2.547963 0.000000 4 C 2.502068 3.524969 1.316412 0.000000 5 H 2.204847 2.942919 1.075681 2.070304 0.000000 6 H 2.757519 3.776862 2.093125 1.074760 3.040503 7 H 3.484607 4.416022 2.092199 1.073438 2.413539 8 H 1.084560 2.163538 2.132244 2.624013 3.068154 9 H 1.085308 2.158143 2.137871 3.241169 2.502576 10 C 2.547240 1.509472 3.081814 4.246154 2.923808 11 C 3.519410 2.502095 4.240934 5.473777 3.989633 12 H 3.768024 2.757810 4.789021 6.010671 4.705854 13 H 4.411643 3.484466 4.915301 6.155163 4.455711 14 H 2.947284 2.204635 2.929894 4.000510 2.506640 15 H 2.163399 1.084538 3.465403 4.394733 3.924949 16 H 2.158327 1.085131 2.755646 3.402338 3.260651 6 7 8 9 10 6 H 0.000000 7 H 1.824594 0.000000 8 H 2.436235 3.693734 0.000000 9 H 3.574865 4.139370 1.754952 0.000000 10 C 4.797135 4.919899 3.464874 2.754473 0.000000 11 C 6.013892 6.154839 4.390367 3.392850 1.316439 12 H 6.413156 6.804145 4.465640 3.520413 2.093110 13 H 6.807585 6.712915 5.355008 4.222011 2.092109 14 H 4.718765 4.466033 3.928271 3.266868 1.075670 15 H 4.472932 5.358536 2.435468 2.491843 2.131792 16 H 3.536086 4.229352 2.492514 3.041542 2.137631 11 12 13 14 15 11 C 0.000000 12 H 1.074693 0.000000 13 H 1.073432 1.824620 0.000000 14 H 2.070041 3.040266 2.412947 0.000000 15 H 2.624829 2.438252 3.694204 3.067143 0.000000 16 H 3.244260 3.580347 4.141278 2.498985 1.755069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597770 0.745829 -0.495685 2 6 0 -0.599329 0.747926 0.497908 3 6 0 1.511003 -0.439520 -0.294928 4 6 0 2.731427 -0.364916 0.192863 5 1 0 1.107815 -1.397902 -0.570669 6 1 0 3.173430 0.573554 0.473961 7 1 0 3.341595 -1.237494 0.329146 8 1 0 1.161734 1.662796 -0.363817 9 1 0 0.201616 0.739078 -1.506086 10 6 0 -1.512742 -0.437492 0.300507 11 6 0 -2.728234 -0.366155 -0.199995 12 1 0 -3.166147 0.569975 -0.494710 13 1 0 -3.338673 -1.239177 -0.332103 14 1 0 -1.114093 -1.393806 0.589657 15 1 0 -1.162983 1.664505 0.362265 16 1 0 -0.203668 0.744439 1.508329 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9602249 1.6540981 1.5505766 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4358632971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001691 -0.000063 -0.000074 Ang= 0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722833. 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. SCF Done: E(RHF) = -231.691529281 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 0.000208097 0.000012859 0.000048380 2 6 -0.000271854 0.000114058 -0.000210103 3 6 0.000031493 0.000012980 0.000026571 4 6 0.000044133 -0.000037318 0.000026613 5 1 -0.000032166 0.000010624 -0.000005488 6 1 -0.000010811 0.000004702 -0.000013392 7 1 0.000001338 0.000008202 -0.000004741 8 1 -0.000057165 0.000005749 -0.000044740 9 1 -0.000002824 -0.000039642 0.000007541 10 6 -0.000020485 0.000073365 0.000255778 11 6 0.000012238 -0.000127230 0.000014146 12 1 0.000050154 0.000019160 -0.000042161 13 1 -0.000050930 0.000066795 -0.000033528 14 1 0.000008443 -0.000020257 0.000034551 15 1 0.000053988 -0.000051706 -0.000040129 16 1 0.000036350 -0.000052339 -0.000019299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271854 RMS 0.000079741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203113 RMS 0.000048692 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 Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.18D-05 DEPred=-2.10D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.60D-02 DXNew= 3.6242D+00 2.2809D-01 Trust test= 1.04D+00 RLast= 7.60D-02 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00411 0.00620 0.01757 0.02468 Eigenvalues --- 0.03189 0.03209 0.03697 0.03749 0.04498 Eigenvalues --- 0.05008 0.05525 0.05566 0.09244 0.09901 Eigenvalues --- 0.13125 0.13563 0.15650 0.15972 0.16000 Eigenvalues --- 0.16001 0.16020 0.16388 0.20801 0.21986 Eigenvalues --- 0.24170 0.25851 0.28264 0.31995 0.33867 Eigenvalues --- 0.34147 0.35255 0.35674 0.36470 0.36674 Eigenvalues --- 0.36799 0.37004 0.37395 0.38064 0.40226 Eigenvalues --- 0.62858 0.63928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-3.64875096D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02345 -0.02940 -0.00318 0.00913 Iteration 1 RMS(Cart)= 0.00168322 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93989 -0.00018 -0.00010 -0.00063 -0.00074 2.93915 R2 2.85302 -0.00001 0.00000 0.00002 0.00003 2.85304 R3 2.04952 0.00004 0.00003 0.00008 0.00011 2.04963 R4 2.05094 -0.00004 -0.00001 -0.00010 -0.00011 2.05083 R5 2.85249 0.00020 -0.00014 0.00060 0.00046 2.85295 R6 2.04948 0.00005 0.00003 0.00012 0.00016 2.04963 R7 2.05060 0.00005 0.00013 0.00008 0.00021 2.05081 R8 2.48766 -0.00001 0.00000 0.00000 0.00000 2.48766 R9 2.03274 0.00000 0.00000 0.00001 0.00000 2.03275 R10 2.03100 0.00001 0.00000 0.00003 0.00002 2.03102 R11 2.02850 -0.00001 0.00000 -0.00002 -0.00002 2.02849 R12 2.48771 -0.00003 0.00002 -0.00004 -0.00003 2.48768 R13 2.03272 0.00003 0.00001 0.00005 0.00006 2.03278 R14 2.03088 0.00007 0.00003 0.00016 0.00019 2.03107 R15 2.02849 -0.00001 -0.00002 -0.00001 -0.00003 2.02846 A1 1.96230 -0.00012 -0.00003 -0.00045 -0.00048 1.96182 A2 1.89793 0.00007 0.00017 0.00016 0.00033 1.89826 A3 1.88991 0.00004 0.00005 0.00031 0.00036 1.89027 A4 1.91039 0.00001 -0.00010 -0.00011 -0.00021 1.91018 A5 1.91740 0.00003 -0.00003 0.00013 0.00009 1.91750 A6 1.88416 -0.00003 -0.00005 -0.00002 -0.00007 1.88409 A7 1.96173 -0.00003 0.00002 -0.00007 -0.00005 1.96168 A8 1.89777 0.00003 0.00006 0.00035 0.00040 1.89817 A9 1.89033 0.00001 -0.00001 -0.00002 -0.00003 1.89030 A10 1.91012 0.00002 -0.00019 0.00039 0.00020 1.91032 A11 1.91759 0.00001 0.00039 -0.00032 0.00008 1.91767 A12 1.88459 -0.00004 -0.00028 -0.00034 -0.00062 1.88397 A13 2.17191 -0.00003 -0.00002 -0.00010 -0.00012 2.17179 A14 2.02495 0.00003 0.00004 0.00019 0.00023 2.02518 A15 2.08629 0.00000 -0.00002 -0.00009 -0.00011 2.08618 A16 2.12665 0.00001 0.00000 0.00003 0.00003 2.12668 A17 2.12699 -0.00001 0.00000 -0.00003 -0.00003 2.12696 A18 2.02954 0.00000 0.00000 0.00000 0.00000 2.02954 A19 2.17230 -0.00013 0.00007 -0.00066 -0.00059 2.17171 A20 2.02502 0.00007 -0.00002 0.00041 0.00039 2.02541 A21 2.08583 0.00005 -0.00006 0.00025 0.00020 2.08603 A22 2.12668 0.00000 -0.00005 0.00002 -0.00002 2.12666 A23 2.12679 0.00002 0.00008 0.00007 0.00016 2.12695 A24 2.02970 -0.00002 -0.00004 -0.00009 -0.00013 2.02957 D1 -1.11189 0.00001 -0.00010 0.00004 -0.00006 -1.11195 D2 3.05373 -0.00002 0.00009 -0.00065 -0.00056 3.05317 D3 1.00996 0.00000 0.00040 -0.00042 -0.00002 1.00994 D4 3.05291 0.00003 -0.00007 0.00036 0.00029 3.05320 D5 0.93535 0.00000 0.00012 -0.00033 -0.00021 0.93514 D6 -1.10842 0.00002 0.00043 -0.00010 0.00033 -1.10809 D7 1.00980 0.00000 -0.00012 0.00012 0.00000 1.00980 D8 -1.10776 -0.00003 0.00007 -0.00057 -0.00050 -1.10826 D9 3.13166 -0.00001 0.00038 -0.00034 0.00004 3.13169 D10 -1.92001 0.00001 -0.00016 0.00345 0.00330 -1.91672 D11 1.21300 0.00001 -0.00004 0.00312 0.00307 1.21607 D12 0.19124 0.00003 -0.00003 0.00328 0.00325 0.19449 D13 -2.95893 0.00002 0.00008 0.00295 0.00303 -2.95590 D14 2.25723 0.00002 -0.00018 0.00327 0.00310 2.26032 D15 -0.89295 0.00001 -0.00006 0.00294 0.00287 -0.89007 D16 -1.90786 -0.00001 0.00001 -0.00003 -0.00002 -1.90788 D17 1.22464 -0.00002 -0.00030 -0.00005 -0.00035 1.22428 D18 0.20262 0.00002 -0.00004 0.00064 0.00059 0.20321 D19 -2.94807 0.00001 -0.00035 0.00061 0.00027 -2.94780 D20 2.26909 -0.00001 -0.00026 0.00026 0.00000 2.26909 D21 -0.88159 -0.00002 -0.00057 0.00024 -0.00033 -0.88192 D22 -0.01638 -0.00002 0.00017 -0.00073 -0.00056 -0.01695 D23 3.12860 0.00000 0.00008 -0.00007 0.00002 3.12862 D24 3.13407 -0.00001 0.00006 -0.00039 -0.00034 3.13374 D25 -0.00413 0.00001 -0.00003 0.00028 0.00024 -0.00388 D26 -0.01704 -0.00002 -0.00057 0.00032 -0.00026 -0.01730 D27 3.12966 -0.00008 -0.00060 -0.00151 -0.00211 3.12755 D28 3.13394 -0.00001 -0.00026 0.00034 0.00008 3.13402 D29 -0.00254 -0.00007 -0.00029 -0.00149 -0.00177 -0.00432 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.005701 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in Energy=-6.314339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408239 0.947100 -0.360208 2 6 0 0.980204 0.591676 0.243913 3 6 0 -1.550356 0.499686 0.520007 4 6 0 -2.374152 -0.484583 0.227577 5 1 0 -1.670287 1.034077 1.445824 6 1 0 -2.292871 -1.038582 -0.689817 7 1 0 -3.166587 -0.776187 0.890348 8 1 0 -0.496269 0.476009 -1.333204 9 1 0 -0.452449 2.021908 -0.503757 10 6 0 1.239875 1.306070 1.548309 11 6 0 2.111710 2.280264 1.702664 12 1 0 2.722551 2.628763 0.889886 13 1 0 2.254206 2.768744 2.647810 14 1 0 0.652656 0.982095 2.389351 15 1 0 1.750356 0.856392 -0.472461 16 1 0 1.020649 -0.481971 0.396868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555334 0.000000 3 C 1.509765 2.547238 0.000000 4 C 2.502003 3.522826 1.316412 0.000000 5 H 2.205013 2.943707 1.075683 2.070237 0.000000 6 H 2.757429 3.773939 2.093149 1.074772 3.040476 7 H 3.484550 4.414159 2.092177 1.073430 2.413405 8 H 1.084619 2.163481 2.132148 2.623970 3.068022 9 H 1.085252 2.158024 2.137909 3.241957 2.501961 10 C 2.547072 1.509714 3.081079 4.244050 2.924641 11 C 3.518936 2.501917 4.240267 5.472039 3.990295 12 H 3.767302 2.757313 4.788268 6.008989 4.706285 13 H 4.410803 3.484455 4.914353 6.153322 4.455950 14 H 2.947338 2.205135 2.929237 3.998247 2.507790 15 H 2.163414 1.084620 3.465102 4.393157 3.925836 16 H 2.158039 1.085241 2.754792 3.399020 3.261878 6 7 8 9 10 6 H 0.000000 7 H 1.824596 0.000000 8 H 2.436332 3.693613 0.000000 9 H 3.576084 4.139977 1.754910 0.000000 10 C 4.794466 4.917887 3.465013 2.754516 0.000000 11 C 6.011576 6.153224 4.390146 3.392631 1.316425 12 H 6.410877 6.802619 4.465118 3.520104 2.093171 13 H 6.805249 6.711200 5.354458 4.220915 2.092173 14 H 4.715989 4.463764 3.928559 3.266886 1.075703 15 H 4.470554 5.357134 2.435753 2.492339 2.132208 16 H 3.531306 4.226467 2.492372 3.041472 2.137982 11 12 13 14 15 11 C 0.000000 12 H 1.074795 0.000000 13 H 1.073415 1.824620 0.000000 14 H 2.070174 3.040456 2.413271 0.000000 15 H 2.624720 2.437714 3.694192 3.067689 0.000000 16 H 3.244296 3.579972 4.141926 2.499779 1.754828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597464 0.746277 -0.496377 2 6 0 -0.598555 0.747640 0.497906 3 6 0 1.510682 -0.439228 -0.296378 4 6 0 2.730060 -0.365160 0.194101 5 1 0 1.108513 -1.397262 -0.574813 6 1 0 3.171284 0.572939 0.477697 7 1 0 3.340307 -1.237775 0.329719 8 1 0 1.161805 1.663079 -0.364504 9 1 0 0.200898 0.740000 -1.506560 10 6 0 -1.512030 -0.438037 0.300500 11 6 0 -2.727835 -0.365892 -0.199090 12 1 0 -3.165745 0.570749 -0.492557 13 1 0 -3.338062 -1.238722 -0.333298 14 1 0 -1.113192 -1.394691 0.588388 15 1 0 -1.162498 1.664372 0.363853 16 1 0 -0.202025 0.743718 1.508103 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9534308 1.6550296 1.5514974 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4529952073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 -0.000028 0.000012 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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. SCF Done: E(RHF) = -231.691530042 A.U. after 8 cycles NFock= 8 Conv=0.80D-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 0.000051245 -0.000011460 -0.000007223 2 6 -0.000043160 -0.000057939 -0.000094123 3 6 -0.000026940 0.000009288 0.000021889 4 6 0.000008493 -0.000006540 -0.000002263 5 1 -0.000007489 0.000014113 -0.000007003 6 1 -0.000000479 -0.000001066 -0.000000941 7 1 0.000006483 -0.000008837 0.000005702 8 1 -0.000020056 0.000015176 -0.000010122 9 1 0.000003831 -0.000006960 0.000010205 10 6 0.000018559 0.000039232 0.000100286 11 6 -0.000034409 0.000021344 -0.000043397 12 1 0.000011426 -0.000018515 0.000015568 13 1 0.000014400 -0.000001593 0.000010264 14 1 0.000000134 -0.000007957 -0.000017792 15 1 0.000011007 0.000006877 0.000015291 16 1 0.000006954 0.000014838 0.000003658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100286 RMS 0.000027846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073216 RMS 0.000013690 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -7.61D-07 DEPred=-6.31D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 8.38D-03 DXMaxT set to 2.15D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00411 0.00416 0.01753 0.02468 Eigenvalues --- 0.03174 0.03207 0.03568 0.04305 0.04617 Eigenvalues --- 0.05039 0.05538 0.05879 0.09109 0.09812 Eigenvalues --- 0.13101 0.13583 0.15861 0.15953 0.15990 Eigenvalues --- 0.16007 0.16015 0.16424 0.20841 0.21941 Eigenvalues --- 0.24118 0.25734 0.28236 0.32089 0.33933 Eigenvalues --- 0.34301 0.35237 0.35746 0.36469 0.36669 Eigenvalues --- 0.36800 0.37064 0.37529 0.38166 0.38642 Eigenvalues --- 0.62863 0.64085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.42646079D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26698 -0.20818 -0.03450 -0.02388 -0.00042 Iteration 1 RMS(Cart)= 0.00190240 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93915 -0.00002 -0.00018 -0.00002 -0.00021 2.93895 R2 2.85304 0.00002 -0.00001 0.00011 0.00010 2.85314 R3 2.04963 0.00000 0.00002 0.00001 0.00004 2.04967 R4 2.05083 -0.00001 -0.00003 -0.00003 -0.00006 2.05077 R5 2.85295 0.00007 0.00041 0.00005 0.00046 2.85340 R6 2.04963 0.00000 -0.00001 0.00002 0.00001 2.04964 R7 2.05081 -0.00001 0.00008 -0.00007 0.00002 2.05083 R8 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R9 2.03275 0.00000 0.00000 0.00000 0.00000 2.03275 R10 2.03102 0.00000 0.00000 0.00000 0.00001 2.03103 R11 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R12 2.48768 -0.00001 0.00002 -0.00002 0.00001 2.48769 R13 2.03278 -0.00001 -0.00002 -0.00003 -0.00005 2.03274 R14 2.03107 -0.00001 0.00004 -0.00004 0.00000 2.03107 R15 2.02846 0.00001 -0.00001 0.00005 0.00004 2.02850 A1 1.96182 -0.00002 -0.00019 -0.00002 -0.00021 1.96162 A2 1.89826 0.00002 0.00004 0.00022 0.00025 1.89851 A3 1.89027 0.00001 0.00013 -0.00001 0.00012 1.89038 A4 1.91018 0.00000 -0.00006 -0.00004 -0.00009 1.91008 A5 1.91750 0.00000 0.00010 -0.00009 0.00000 1.91750 A6 1.88409 -0.00001 -0.00001 -0.00006 -0.00007 1.88402 A7 1.96168 -0.00002 0.00005 -0.00006 -0.00001 1.96167 A8 1.89817 0.00002 0.00017 0.00013 0.00031 1.89848 A9 1.89030 0.00001 -0.00004 0.00011 0.00006 1.89036 A10 1.91032 -0.00001 -0.00013 -0.00008 -0.00021 1.91011 A11 1.91767 0.00000 0.00007 -0.00014 -0.00007 1.91760 A12 1.88397 0.00000 -0.00012 0.00005 -0.00007 1.88390 A13 2.17179 -0.00001 -0.00001 -0.00007 -0.00008 2.17171 A14 2.02518 0.00000 0.00007 0.00000 0.00007 2.02525 A15 2.08618 0.00001 -0.00006 0.00006 0.00000 2.08618 A16 2.12668 0.00000 0.00000 0.00001 0.00001 2.12668 A17 2.12696 0.00000 0.00000 0.00000 0.00000 2.12696 A18 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02954 A19 2.17171 -0.00002 -0.00008 -0.00012 -0.00020 2.17151 A20 2.02541 -0.00001 0.00002 -0.00004 -0.00002 2.02538 A21 2.08603 0.00002 0.00007 0.00016 0.00023 2.08625 A22 2.12666 0.00000 -0.00003 0.00002 -0.00001 2.12665 A23 2.12695 0.00001 0.00008 0.00001 0.00008 2.12703 A24 2.02957 0.00000 -0.00004 -0.00003 -0.00007 2.02950 D1 -1.11195 0.00000 -0.00037 0.00039 0.00002 -1.11193 D2 3.05317 0.00001 -0.00036 0.00045 0.00009 3.05326 D3 1.00994 0.00000 -0.00029 0.00025 -0.00003 1.00991 D4 3.05320 0.00000 -0.00021 0.00031 0.00010 3.05330 D5 0.93514 0.00001 -0.00019 0.00036 0.00017 0.93530 D6 -1.10809 0.00000 -0.00012 0.00017 0.00005 -1.10804 D7 1.00980 0.00000 -0.00028 0.00026 -0.00002 1.00977 D8 -1.10826 0.00000 -0.00027 0.00031 0.00004 -1.10822 D9 3.13169 -0.00001 -0.00020 0.00012 -0.00008 3.13162 D10 -1.91672 0.00001 0.00126 0.00221 0.00347 -1.91324 D11 1.21607 0.00000 0.00119 0.00188 0.00308 1.21915 D12 0.19449 0.00002 0.00115 0.00245 0.00359 0.19809 D13 -2.95590 0.00001 0.00108 0.00212 0.00320 -2.95271 D14 2.26032 0.00002 0.00116 0.00230 0.00346 2.26378 D15 -0.89007 0.00001 0.00109 0.00197 0.00306 -0.88701 D16 -1.90788 -0.00001 -0.00039 -0.00038 -0.00076 -1.90865 D17 1.22428 -0.00001 -0.00040 -0.00029 -0.00069 1.22359 D18 0.20321 0.00000 -0.00022 -0.00030 -0.00053 0.20269 D19 -2.94780 0.00000 -0.00024 -0.00022 -0.00046 -2.94826 D20 2.26909 -0.00001 -0.00041 -0.00038 -0.00078 2.26831 D21 -0.88192 -0.00001 -0.00042 -0.00029 -0.00071 -0.88263 D22 -0.01695 0.00000 -0.00018 -0.00019 -0.00036 -0.01731 D23 3.12862 -0.00001 -0.00005 -0.00053 -0.00058 3.12804 D24 3.13374 0.00000 -0.00011 0.00016 0.00005 3.13378 D25 -0.00388 -0.00001 0.00002 -0.00019 -0.00017 -0.00405 D26 -0.01730 -0.00002 0.00011 -0.00064 -0.00053 -0.01783 D27 3.12755 0.00001 -0.00035 0.00041 0.00006 3.12761 D28 3.13402 -0.00002 0.00013 -0.00073 -0.00060 3.13342 D29 -0.00432 0.00001 -0.00033 0.00032 -0.00001 -0.00433 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005906 0.001800 NO RMS Displacement 0.001903 0.001200 NO Predicted change in Energy=-1.851407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408708 0.948193 -0.360713 2 6 0 0.979418 0.592045 0.243427 3 6 0 -1.550947 0.500850 0.519467 4 6 0 -2.372722 -0.485526 0.228443 5 1 0 -1.672518 1.036891 1.444116 6 1 0 -2.289746 -1.041259 -0.687756 7 1 0 -3.164997 -0.777349 0.891308 8 1 0 -0.497096 0.477463 -1.333873 9 1 0 -0.452596 2.023027 -0.503943 10 6 0 1.239235 1.306038 1.548292 11 6 0 2.112086 2.279270 1.703002 12 1 0 2.723937 2.626800 0.890569 13 1 0 2.254880 2.767578 2.648215 14 1 0 0.651309 0.982469 2.388965 15 1 0 1.750006 0.856636 -0.472529 16 1 0 1.019456 -0.481663 0.396120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555223 0.000000 3 C 1.509816 2.547010 0.000000 4 C 2.502000 3.521111 1.316414 0.000000 5 H 2.205106 2.944878 1.075683 2.070241 0.000000 6 H 2.757387 3.771236 2.093159 1.074776 3.040486 7 H 3.484563 4.412614 2.092180 1.073430 2.413412 8 H 1.084638 2.163584 2.132140 2.624147 3.067865 9 H 1.085223 2.157993 2.137935 3.242855 2.501121 10 C 2.547169 1.509955 3.080897 4.242397 2.926021 11 C 3.519245 2.502004 4.240441 5.471007 3.991711 12 H 3.767876 2.757239 4.788738 6.008403 4.707764 13 H 4.411180 3.484645 4.914666 6.152453 4.457532 14 H 2.947124 2.205316 2.928636 3.995951 2.509158 15 H 2.163546 1.084623 3.465102 4.391998 3.926792 16 H 2.157994 1.085250 2.754546 3.396322 3.263591 6 7 8 9 10 6 H 0.000000 7 H 1.824597 0.000000 8 H 2.436715 3.693735 0.000000 9 H 3.577535 4.140767 1.754859 0.000000 10 C 4.792016 4.916237 3.465293 2.754638 0.000000 11 C 6.009805 6.152184 4.390552 3.393208 1.316428 12 H 6.409585 6.802042 4.465741 3.521301 2.093168 13 H 6.803644 6.710313 5.354906 4.221479 2.092239 14 H 4.712907 4.461404 3.928535 3.266540 1.075679 15 H 4.468549 5.356045 2.436217 2.492571 2.132268 16 H 3.526862 4.224014 2.492535 3.041467 2.138148 11 12 13 14 15 11 C 0.000000 12 H 1.074796 0.000000 13 H 1.073435 1.824597 0.000000 14 H 2.070291 3.040527 2.413559 0.000000 15 H 2.624486 2.437223 3.694001 3.067755 0.000000 16 H 3.244153 3.579424 4.141952 2.500129 1.754793 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597496 0.746818 -0.496979 2 6 0 -0.597941 0.747381 0.497833 3 6 0 1.510776 -0.438878 -0.298011 4 6 0 2.728965 -0.365513 0.195527 5 1 0 1.109591 -1.396410 -0.579572 6 1 0 3.169186 0.572085 0.482336 7 1 0 3.339131 -1.238245 0.330752 8 1 0 1.162044 1.663485 -0.364897 9 1 0 0.200555 0.741150 -1.506986 10 6 0 -1.511517 -0.438462 0.300044 11 6 0 -2.727859 -0.365752 -0.198163 12 1 0 -3.166282 0.571291 -0.489579 13 1 0 -3.338297 -1.238398 -0.332763 14 1 0 -1.112168 -1.395313 0.586473 15 1 0 -1.162305 1.664017 0.364869 16 1 0 -0.200966 0.742770 1.507861 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9473484 1.6554999 1.5519874 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4571792820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000270 -0.000013 0.000012 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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. SCF Done: E(RHF) = -231.691530266 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 -0.000016864 -0.000005126 -0.000019539 2 6 0.000043665 -0.000031873 0.000027174 3 6 -0.000020676 -0.000000850 0.000019877 4 6 0.000012266 -0.000009316 0.000003199 5 1 0.000000522 0.000011249 -0.000004178 6 1 -0.000001463 0.000002342 -0.000001139 7 1 -0.000002153 -0.000000863 -0.000000580 8 1 0.000009574 0.000007602 0.000006296 9 1 0.000008580 0.000007041 0.000006183 10 6 0.000006356 -0.000003896 -0.000034345 11 6 -0.000002593 -0.000004720 -0.000009039 12 1 -0.000013769 0.000000260 0.000006846 13 1 0.000003080 -0.000010552 0.000001807 14 1 -0.000014144 0.000005254 -0.000007187 15 1 -0.000008520 0.000012422 -0.000001597 16 1 -0.000003863 0.000021027 0.000006223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043665 RMS 0.000013420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046312 RMS 0.000009657 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -2.24D-07 DEPred=-1.85D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 8.40D-03 DXMaxT set to 2.15D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00253 0.00429 0.01756 0.02466 Eigenvalues --- 0.03180 0.03208 0.03841 0.04265 0.04741 Eigenvalues --- 0.05012 0.05536 0.05742 0.09385 0.10043 Eigenvalues --- 0.13133 0.13745 0.15851 0.15979 0.16001 Eigenvalues --- 0.16007 0.16107 0.16451 0.21603 0.21905 Eigenvalues --- 0.24051 0.25563 0.28050 0.32056 0.33948 Eigenvalues --- 0.34221 0.35287 0.35735 0.36470 0.36675 Eigenvalues --- 0.36802 0.37054 0.37457 0.38155 0.45158 Eigenvalues --- 0.62863 0.64505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.47689689D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28618 -0.26328 -0.03812 0.01364 0.00158 Iteration 1 RMS(Cart)= 0.00129309 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93895 0.00001 -0.00007 0.00001 -0.00006 2.93889 R2 2.85314 0.00002 0.00003 0.00006 0.00009 2.85323 R3 2.04967 -0.00001 0.00001 -0.00003 -0.00002 2.04965 R4 2.05077 0.00001 -0.00002 0.00002 0.00000 2.05077 R5 2.85340 -0.00005 0.00014 -0.00006 0.00008 2.85348 R6 2.04964 0.00000 0.00001 -0.00001 0.00000 2.04964 R7 2.05083 -0.00002 -0.00002 -0.00002 -0.00004 2.05079 R8 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R9 2.03275 0.00000 0.00000 0.00000 0.00000 2.03275 R10 2.03103 0.00000 0.00000 0.00000 0.00000 2.03104 R11 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R12 2.48769 -0.00002 -0.00001 -0.00003 -0.00003 2.48765 R13 2.03274 0.00000 -0.00001 -0.00001 -0.00002 2.03272 R14 2.03107 -0.00001 0.00000 -0.00003 -0.00003 2.03104 R15 2.02850 0.00000 0.00001 -0.00002 0.00000 2.02849 A1 1.96162 0.00000 -0.00007 -0.00002 -0.00009 1.96152 A2 1.89851 -0.00001 0.00006 -0.00007 -0.00001 1.89850 A3 1.89038 0.00000 0.00003 -0.00004 -0.00001 1.89037 A4 1.91008 0.00001 -0.00001 0.00009 0.00008 1.91016 A5 1.91750 0.00000 0.00000 0.00003 0.00003 1.91753 A6 1.88402 0.00000 -0.00001 0.00002 0.00001 1.88403 A7 1.96167 -0.00003 -0.00002 -0.00010 -0.00013 1.96154 A8 1.89848 0.00000 0.00008 -0.00001 0.00007 1.89855 A9 1.89036 0.00001 0.00002 0.00002 0.00004 1.89039 A10 1.91011 0.00001 0.00002 -0.00002 0.00000 1.91011 A11 1.91760 0.00000 -0.00009 0.00002 -0.00007 1.91753 A12 1.88390 0.00000 0.00000 0.00009 0.00010 1.88400 A13 2.17171 0.00000 -0.00002 -0.00003 -0.00005 2.17167 A14 2.02525 -0.00001 0.00001 -0.00002 0.00000 2.02525 A15 2.08618 0.00001 0.00001 0.00004 0.00005 2.08623 A16 2.12668 0.00000 0.00000 -0.00002 -0.00001 2.12667 A17 2.12696 0.00000 0.00000 0.00002 0.00002 2.12698 A18 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 A19 2.17151 0.00001 -0.00008 0.00009 0.00002 2.17153 A20 2.02538 -0.00001 0.00001 -0.00009 -0.00009 2.02530 A21 2.08625 0.00000 0.00007 0.00000 0.00007 2.08632 A22 2.12665 0.00000 0.00001 -0.00001 0.00001 2.12665 A23 2.12703 -0.00001 0.00000 -0.00001 -0.00001 2.12703 A24 2.02950 0.00000 -0.00002 0.00002 0.00000 2.02950 D1 -1.11193 0.00001 0.00002 0.00054 0.00057 -1.11136 D2 3.05326 0.00001 -0.00003 0.00063 0.00060 3.05386 D3 1.00991 0.00000 -0.00009 0.00052 0.00043 1.01034 D4 3.05330 0.00000 0.00004 0.00050 0.00054 3.05383 D5 0.93530 0.00000 -0.00002 0.00059 0.00057 0.93587 D6 -1.10804 -0.00001 -0.00008 0.00047 0.00039 -1.10765 D7 1.00977 0.00000 0.00000 0.00054 0.00054 1.01031 D8 -1.10822 0.00001 -0.00006 0.00063 0.00057 -1.10765 D9 3.13162 0.00000 -0.00012 0.00051 0.00040 3.13201 D10 -1.91324 0.00001 0.00097 0.00116 0.00214 -1.91111 D11 1.21915 0.00000 0.00082 0.00123 0.00206 1.22120 D12 0.19809 0.00000 0.00100 0.00111 0.00212 0.20020 D13 -2.95271 0.00000 0.00085 0.00118 0.00204 -2.95067 D14 2.26378 0.00001 0.00098 0.00121 0.00219 2.26597 D15 -0.88701 0.00001 0.00083 0.00128 0.00211 -0.88490 D16 -1.90865 0.00000 -0.00056 0.00001 -0.00055 -1.90919 D17 1.22359 0.00000 -0.00050 -0.00013 -0.00063 1.22297 D18 0.20269 -0.00001 -0.00047 -0.00007 -0.00054 0.20215 D19 -2.94826 -0.00001 -0.00040 -0.00022 -0.00062 -2.94888 D20 2.26831 0.00000 -0.00051 0.00005 -0.00046 2.26785 D21 -0.88263 0.00000 -0.00044 -0.00010 -0.00054 -0.88318 D22 -0.01731 0.00000 -0.00015 -0.00008 -0.00023 -0.01754 D23 3.12804 0.00000 -0.00018 0.00013 -0.00005 3.12799 D24 3.13378 0.00000 0.00001 -0.00016 -0.00015 3.13364 D25 -0.00405 0.00000 -0.00002 0.00005 0.00003 -0.00402 D26 -0.01783 0.00001 -0.00009 0.00024 0.00015 -0.01768 D27 3.12761 0.00001 0.00005 -0.00004 0.00002 3.12762 D28 3.13342 0.00001 -0.00016 0.00039 0.00023 3.13365 D29 -0.00433 0.00001 -0.00001 0.00011 0.00010 -0.00423 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004282 0.001800 NO RMS Displacement 0.001293 0.001200 NO Predicted change in Energy=-5.143046D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408875 0.948738 -0.361209 2 6 0 0.979163 0.592231 0.242843 3 6 0 -1.551126 0.501729 0.519208 4 6 0 -2.371750 -0.485963 0.229401 5 1 0 -1.673624 1.039157 1.442928 6 1 0 -2.287863 -1.042986 -0.685932 7 1 0 -3.164044 -0.777538 0.892356 8 1 0 -0.497449 0.477992 -1.334334 9 1 0 -0.452454 2.023579 -0.504482 10 6 0 1.238794 1.305743 1.548057 11 6 0 2.112033 2.278496 1.703429 12 1 0 2.724293 2.626067 0.891343 13 1 0 2.254666 2.766436 2.648855 14 1 0 0.650274 0.982209 2.388318 15 1 0 1.749866 0.857079 -0.472891 16 1 0 1.019094 -0.481506 0.395218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555194 0.000000 3 C 1.509864 2.546946 0.000000 4 C 2.502013 3.520129 1.316415 0.000000 5 H 2.205148 2.945713 1.075683 2.070271 0.000000 6 H 2.757355 3.769618 2.093153 1.074777 3.040503 7 H 3.484597 4.411837 2.092192 1.073432 2.413476 8 H 1.084628 2.163544 2.132233 2.624401 3.067813 9 H 1.085223 2.157957 2.138002 3.243468 2.500550 10 C 2.547070 1.509997 3.080362 4.240884 2.926482 11 C 3.519371 2.502038 4.240050 5.469855 3.991870 12 H 3.768165 2.757267 4.788581 6.007708 4.707887 13 H 4.411231 3.484676 4.914097 6.151063 4.457489 14 H 2.946662 2.205292 2.927558 3.993630 2.509483 15 H 2.163571 1.084621 3.465124 4.391435 3.927314 16 H 2.157980 1.085230 2.754662 3.394900 3.265095 6 7 8 9 10 6 H 0.000000 7 H 1.824596 0.000000 8 H 2.437085 3.693945 0.000000 9 H 3.578474 4.141273 1.754856 0.000000 10 C 4.790048 4.914773 3.465241 2.754728 0.000000 11 C 6.008360 6.150950 4.390811 3.393590 1.316410 12 H 6.408702 6.801254 4.466261 3.521795 2.093140 13 H 6.801990 6.708760 5.355082 4.221832 2.092217 14 H 4.710104 4.459107 3.928058 3.266306 1.075671 15 H 4.467538 5.355594 2.436435 2.492375 2.132305 16 H 3.524219 4.222965 2.492366 3.041442 2.138122 11 12 13 14 15 11 C 0.000000 12 H 1.074779 0.000000 13 H 1.073433 1.824583 0.000000 14 H 2.070308 3.040519 2.413590 0.000000 15 H 2.624493 2.437204 3.694017 3.067780 0.000000 16 H 3.244001 3.579225 4.141816 2.500187 1.754837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597519 0.747336 -0.497349 2 6 0 -0.597679 0.747592 0.497702 3 6 0 1.510618 -0.438671 -0.299037 4 6 0 2.728050 -0.366002 0.196471 5 1 0 1.109904 -1.395755 -0.582782 6 1 0 3.167789 0.571188 0.485348 7 1 0 3.338115 -1.238887 0.331184 8 1 0 1.162197 1.663869 -0.364965 9 1 0 0.200346 0.742183 -1.507268 10 6 0 -1.510953 -0.438536 0.299909 11 6 0 -2.727595 -0.366084 -0.197552 12 1 0 -3.166501 0.570882 -0.488425 13 1 0 -3.337769 -1.238911 -0.332161 14 1 0 -1.110977 -1.395327 0.585633 15 1 0 -1.162338 1.664073 0.364935 16 1 0 -0.200528 0.742878 1.507640 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9400824 1.6561019 1.5524869 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4644475495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 -0.000005 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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. SCF Done: E(RHF) = -231.691530332 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 -0.000028235 -0.000004521 -0.000012524 2 6 0.000051403 0.000005944 0.000067712 3 6 -0.000010835 0.000004883 -0.000001339 4 6 0.000000383 0.000002925 -0.000002569 5 1 0.000003048 0.000003279 -0.000002124 6 1 0.000001767 -0.000001260 0.000000960 7 1 0.000002022 -0.000002664 0.000001274 8 1 0.000002637 0.000001099 0.000003879 9 1 0.000002034 0.000001504 0.000005095 10 6 -0.000004653 -0.000028539 -0.000062878 11 6 -0.000004097 0.000012918 0.000001059 12 1 -0.000000375 -0.000001295 -0.000000100 13 1 0.000003762 -0.000008509 0.000003037 14 1 -0.000006947 0.000000416 0.000001553 15 1 -0.000007815 0.000005873 -0.000004069 16 1 -0.000004100 0.000007947 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067712 RMS 0.000016962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063490 RMS 0.000009260 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -6.58D-08 DEPred=-5.14D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.58D-03 DXMaxT set to 2.15D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00199 0.00427 0.01761 0.02490 Eigenvalues --- 0.03182 0.03229 0.03743 0.04400 0.04830 Eigenvalues --- 0.05059 0.05532 0.05667 0.09313 0.10124 Eigenvalues --- 0.13117 0.13587 0.15844 0.15975 0.16002 Eigenvalues --- 0.16009 0.16052 0.16511 0.21409 0.21913 Eigenvalues --- 0.24148 0.25760 0.29317 0.32052 0.33971 Eigenvalues --- 0.34465 0.35285 0.35850 0.36472 0.36675 Eigenvalues --- 0.36802 0.37099 0.37532 0.38099 0.46142 Eigenvalues --- 0.62872 0.64168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.01680104D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40761 -0.36293 -0.13405 0.08941 -0.00004 Iteration 1 RMS(Cart)= 0.00077020 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93889 0.00003 0.00003 0.00006 0.00009 2.93898 R2 2.85323 0.00000 0.00004 -0.00002 0.00002 2.85325 R3 2.04965 0.00000 -0.00002 0.00000 -0.00001 2.04964 R4 2.05077 0.00000 0.00001 -0.00001 0.00000 2.05077 R5 2.85348 -0.00006 0.00001 -0.00014 -0.00013 2.85335 R6 2.04964 0.00000 -0.00002 0.00001 0.00000 2.04963 R7 2.05079 -0.00001 -0.00003 0.00000 -0.00003 2.05076 R8 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R9 2.03275 0.00000 0.00000 0.00000 0.00000 2.03274 R10 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R11 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R12 2.48765 0.00000 -0.00001 0.00001 0.00000 2.48766 R13 2.03272 0.00000 -0.00001 0.00003 0.00001 2.03274 R14 2.03104 0.00000 -0.00003 0.00003 0.00000 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02850 A1 1.96152 0.00001 0.00000 0.00003 0.00002 1.96154 A2 1.89850 -0.00001 -0.00002 0.00000 -0.00002 1.89849 A3 1.89037 0.00000 -0.00003 0.00000 -0.00003 1.89034 A4 1.91016 0.00000 0.00005 -0.00002 0.00002 1.91018 A5 1.91753 0.00000 0.00001 -0.00003 -0.00002 1.91751 A6 1.88403 0.00000 0.00001 0.00002 0.00003 1.88406 A7 1.96154 0.00000 -0.00005 0.00004 -0.00001 1.96153 A8 1.89855 -0.00001 0.00001 -0.00007 -0.00006 1.89849 A9 1.89039 0.00000 0.00002 -0.00005 -0.00003 1.89037 A10 1.91011 0.00000 -0.00003 0.00009 0.00007 1.91018 A11 1.91753 0.00000 -0.00004 0.00001 -0.00003 1.91750 A12 1.88400 0.00000 0.00009 -0.00003 0.00006 1.88406 A13 2.17167 0.00000 -0.00001 -0.00002 -0.00003 2.17164 A14 2.02525 0.00000 -0.00002 0.00000 -0.00002 2.02523 A15 2.08623 0.00001 0.00003 0.00002 0.00005 2.08629 A16 2.12667 0.00000 -0.00001 0.00000 -0.00001 2.12666 A17 2.12698 0.00000 0.00001 0.00000 0.00001 2.12699 A18 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 A19 2.17153 0.00001 0.00005 0.00000 0.00005 2.17158 A20 2.02530 -0.00001 -0.00007 0.00002 -0.00005 2.02525 A21 2.08632 0.00000 0.00002 -0.00002 0.00000 2.08632 A22 2.12665 0.00000 0.00000 0.00001 0.00001 2.12666 A23 2.12703 0.00000 -0.00001 -0.00001 -0.00003 2.12700 A24 2.02950 0.00000 0.00001 0.00001 0.00002 2.02952 D1 -1.11136 0.00000 0.00024 0.00013 0.00037 -1.11099 D2 3.05386 0.00000 0.00030 0.00004 0.00034 3.05420 D3 1.01034 0.00000 0.00017 0.00014 0.00031 1.01065 D4 3.05383 0.00000 0.00020 0.00014 0.00034 3.05418 D5 0.93587 0.00000 0.00026 0.00005 0.00031 0.93618 D6 -1.10765 0.00000 0.00013 0.00015 0.00028 -1.10737 D7 1.01031 0.00000 0.00022 0.00012 0.00034 1.01065 D8 -1.10765 0.00000 0.00028 0.00002 0.00030 -1.10735 D9 3.13201 0.00000 0.00016 0.00012 0.00028 3.13229 D10 -1.91111 0.00000 0.00073 0.00045 0.00118 -1.90992 D11 1.22120 0.00000 0.00070 0.00033 0.00103 1.22223 D12 0.20020 0.00000 0.00073 0.00046 0.00119 0.20139 D13 -2.95067 0.00000 0.00070 0.00033 0.00103 -2.94964 D14 2.26597 0.00000 0.00077 0.00045 0.00122 2.26720 D15 -0.88490 0.00000 0.00074 0.00033 0.00107 -0.88383 D16 -1.90919 0.00000 -0.00025 -0.00024 -0.00050 -1.90969 D17 1.22297 0.00000 -0.00025 -0.00021 -0.00046 1.22251 D18 0.20215 -0.00001 -0.00030 -0.00024 -0.00054 0.20161 D19 -2.94888 0.00000 -0.00030 -0.00021 -0.00050 -2.94938 D20 2.26785 0.00000 -0.00022 -0.00021 -0.00044 2.26741 D21 -0.88318 0.00000 -0.00022 -0.00018 -0.00040 -0.88358 D22 -0.01754 0.00000 -0.00006 -0.00001 -0.00007 -0.01761 D23 3.12799 0.00000 -0.00005 -0.00015 -0.00019 3.12780 D24 3.13364 0.00000 -0.00003 0.00012 0.00009 3.13373 D25 -0.00402 0.00000 -0.00002 -0.00002 -0.00003 -0.00405 D26 -0.01768 0.00000 0.00006 -0.00003 0.00003 -0.01765 D27 3.12762 0.00001 0.00020 -0.00002 0.00018 3.12780 D28 3.13365 0.00000 0.00006 -0.00007 -0.00001 3.13364 D29 -0.00423 0.00001 0.00020 -0.00006 0.00014 -0.00409 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002442 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-1.762537D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409040 0.949025 -0.361490 2 6 0 0.979030 0.592436 0.242566 3 6 0 -1.551328 0.502243 0.519010 4 6 0 -2.371263 -0.486223 0.229899 5 1 0 -1.674330 1.040449 1.442207 6 1 0 -2.286759 -1.044058 -0.684883 7 1 0 -3.163509 -0.777731 0.892941 8 1 0 -0.497671 0.478193 -1.334561 9 1 0 -0.452501 2.023858 -0.504842 10 6 0 1.238544 1.305655 1.547884 11 6 0 2.112093 2.278061 1.703691 12 1 0 2.724731 2.625559 0.891858 13 1 0 2.254695 2.765672 2.649291 14 1 0 0.649652 0.982178 2.387914 15 1 0 1.749704 0.857460 -0.473132 16 1 0 1.018950 -0.481313 0.394756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555242 0.000000 3 C 1.509872 2.547011 0.000000 4 C 2.501998 3.519677 1.316413 0.000000 5 H 2.205139 2.946213 1.075681 2.070298 0.000000 6 H 2.757315 3.768773 2.093147 1.074778 3.040518 7 H 3.484592 4.411460 2.092197 1.073432 2.413531 8 H 1.084621 2.163568 2.132251 2.624496 3.067751 9 H 1.085221 2.157978 2.137991 3.243763 2.500192 10 C 2.547043 1.509928 3.080168 4.240119 2.926830 11 C 3.519577 2.502009 4.240006 5.469351 3.992123 12 H 3.768577 2.757289 4.788754 6.007539 4.708205 13 H 4.411406 3.484624 4.913962 6.150428 4.457654 14 H 2.946380 2.205200 2.927021 3.992387 2.509710 15 H 2.163568 1.084620 3.465160 4.391139 3.927596 16 H 2.157992 1.085215 2.754840 3.394222 3.265986 6 7 8 9 10 6 H 0.000000 7 H 1.824596 0.000000 8 H 2.437245 3.694022 0.000000 9 H 3.578970 4.141530 1.754865 0.000000 10 C 4.788962 4.914013 3.465202 2.754838 0.000000 11 C 6.007633 6.150379 4.391055 3.394021 1.316411 12 H 6.408372 6.801012 4.466766 3.522445 2.093148 13 H 6.801144 6.708011 5.355292 4.222293 2.092202 14 H 4.708527 4.457849 3.927744 3.266172 1.075678 15 H 4.466950 5.355340 2.436514 2.492227 2.132291 16 H 3.522785 4.222442 2.492254 3.041435 2.138031 11 12 13 14 15 11 C 0.000000 12 H 1.074781 0.000000 13 H 1.073433 1.824593 0.000000 14 H 2.070316 3.040533 2.413573 0.000000 15 H 2.624498 2.437222 3.694024 3.067777 0.000000 16 H 3.243827 3.579030 4.141606 2.500173 1.754863 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597600 0.747614 -0.497526 2 6 0 -0.597612 0.747650 0.497585 3 6 0 1.510619 -0.438538 -0.299651 4 6 0 2.727594 -0.366260 0.197027 5 1 0 1.110160 -1.395359 -0.584634 6 1 0 3.166990 0.570686 0.487218 7 1 0 3.337575 -1.239235 0.331541 8 1 0 1.162332 1.664064 -0.364858 9 1 0 0.200375 0.742797 -1.507424 10 6 0 -1.510664 -0.438554 0.299753 11 6 0 -2.727532 -0.366257 -0.197180 12 1 0 -3.166808 0.570683 -0.487583 13 1 0 -3.337570 -1.239198 -0.331670 14 1 0 -1.110324 -1.395336 0.585023 15 1 0 -1.162345 1.664088 0.364851 16 1 0 -0.200414 0.742884 1.507488 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9367590 1.6563504 1.5526916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4673954097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000002 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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. SCF Done: E(RHF) = -231.691530355 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.000017785 0.000001829 -0.000004713 2 6 0.000016370 0.000011705 0.000034831 3 6 0.000006017 -0.000001226 -0.000000478 4 6 0.000000669 -0.000002568 0.000002570 5 1 -0.000002032 0.000000922 -0.000000588 6 1 -0.000000670 0.000001086 -0.000000753 7 1 -0.000001144 0.000000987 -0.000000972 8 1 0.000003280 -0.000000387 0.000000682 9 1 0.000002570 0.000000181 0.000000159 10 6 -0.000001555 -0.000014394 -0.000034989 11 6 0.000002607 0.000004762 0.000005653 12 1 -0.000002793 -0.000000595 0.000000673 13 1 0.000000465 -0.000001841 0.000000031 14 1 -0.000000901 0.000001861 0.000000686 15 1 -0.000002510 0.000001170 -0.000001153 16 1 -0.000002588 -0.000003492 -0.000001638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034989 RMS 0.000008640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029356 RMS 0.000004221 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -2.27D-08 DEPred=-1.76D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.16D-03 DXMaxT set to 2.15D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00199 0.00422 0.01792 0.02487 Eigenvalues --- 0.03180 0.03275 0.03737 0.04407 0.04839 Eigenvalues --- 0.05112 0.05539 0.05749 0.09285 0.09783 Eigenvalues --- 0.13110 0.13559 0.15872 0.15934 0.15997 Eigenvalues --- 0.16014 0.16034 0.16543 0.20861 0.21960 Eigenvalues --- 0.24182 0.26007 0.29134 0.32060 0.33744 Eigenvalues --- 0.34393 0.34998 0.35372 0.35977 0.36493 Eigenvalues --- 0.36676 0.36806 0.37145 0.37646 0.38713 Eigenvalues --- 0.62881 0.64524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.36070657D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25819 -0.22280 -0.12653 0.09034 0.00080 Iteration 1 RMS(Cart)= 0.00012304 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93898 0.00001 0.00004 0.00001 0.00005 2.93903 R2 2.85325 0.00000 0.00000 -0.00001 -0.00001 2.85324 R3 2.04964 0.00000 -0.00001 0.00000 0.00000 2.04963 R4 2.05077 0.00000 0.00000 -0.00001 0.00000 2.05077 R5 2.85335 -0.00003 -0.00007 -0.00003 -0.00011 2.85324 R6 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R7 2.05076 0.00000 -0.00001 0.00002 0.00000 2.05076 R8 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R9 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R10 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R11 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R12 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R13 2.03274 0.00000 0.00001 0.00000 0.00001 2.03274 R14 2.03104 0.00000 0.00000 -0.00001 -0.00001 2.03104 R15 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 A1 1.96154 0.00000 0.00002 -0.00002 0.00000 1.96155 A2 1.89849 0.00000 -0.00003 0.00000 -0.00003 1.89845 A3 1.89034 0.00000 -0.00002 -0.00001 -0.00002 1.89032 A4 1.91018 0.00000 0.00002 0.00001 0.00003 1.91021 A5 1.91751 0.00000 -0.00001 0.00002 0.00002 1.91753 A6 1.88406 0.00000 0.00001 0.00000 0.00001 1.88407 A7 1.96153 0.00000 -0.00001 0.00002 0.00001 1.96154 A8 1.89849 0.00000 -0.00004 0.00000 -0.00004 1.89844 A9 1.89037 0.00000 -0.00001 -0.00002 -0.00004 1.89033 A10 1.91018 0.00000 0.00004 -0.00001 0.00003 1.91020 A11 1.91750 0.00000 0.00000 0.00002 0.00002 1.91753 A12 1.88406 0.00000 0.00003 -0.00001 0.00001 1.88407 A13 2.17164 0.00000 0.00000 0.00000 0.00000 2.17163 A14 2.02523 0.00000 -0.00001 0.00001 0.00000 2.02523 A15 2.08629 0.00000 0.00001 -0.00002 0.00000 2.08628 A16 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A17 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A18 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 A19 2.17158 0.00001 0.00003 0.00002 0.00005 2.17163 A20 2.02525 0.00000 -0.00001 0.00000 -0.00002 2.02523 A21 2.08632 -0.00001 -0.00002 -0.00002 -0.00003 2.08629 A22 2.12666 0.00000 0.00000 -0.00001 -0.00001 2.12666 A23 2.12700 0.00000 -0.00001 0.00001 -0.00001 2.12699 A24 2.02952 0.00000 0.00001 0.00000 0.00001 2.02953 D1 -1.11099 0.00000 0.00011 -0.00003 0.00008 -1.11091 D2 3.05420 0.00000 0.00010 -0.00004 0.00006 3.05426 D3 1.01065 0.00000 0.00010 -0.00001 0.00009 1.01074 D4 3.05418 0.00000 0.00010 -0.00003 0.00007 3.05424 D5 0.93618 0.00000 0.00008 -0.00003 0.00005 0.93623 D6 -1.10737 0.00000 0.00008 0.00000 0.00008 -1.10729 D7 1.01065 0.00000 0.00011 -0.00002 0.00009 1.01074 D8 -1.10735 0.00000 0.00009 -0.00003 0.00007 -1.10728 D9 3.13229 0.00000 0.00009 0.00001 0.00010 3.13239 D10 -1.90992 0.00000 0.00006 0.00005 0.00011 -1.90981 D11 1.22223 0.00000 0.00006 0.00012 0.00018 1.22241 D12 0.20139 0.00000 0.00005 0.00004 0.00009 0.20148 D13 -2.94964 0.00000 0.00005 0.00011 0.00016 -2.94948 D14 2.26720 0.00000 0.00008 0.00005 0.00013 2.26732 D15 -0.88383 0.00000 0.00007 0.00013 0.00020 -0.88364 D16 -1.90969 0.00000 -0.00008 -0.00004 -0.00012 -1.90981 D17 1.22251 0.00000 -0.00008 -0.00004 -0.00012 1.22239 D18 0.20161 0.00000 -0.00011 -0.00003 -0.00014 0.20147 D19 -2.94938 0.00000 -0.00011 -0.00003 -0.00014 -2.94952 D20 2.26741 0.00000 -0.00006 -0.00004 -0.00010 2.26732 D21 -0.88358 0.00000 -0.00006 -0.00004 -0.00009 -0.88367 D22 -0.01761 0.00000 0.00001 -0.00001 -0.00001 -0.01762 D23 3.12780 0.00000 0.00000 0.00008 0.00008 3.12788 D24 3.13373 0.00000 0.00001 -0.00009 -0.00008 3.13365 D25 -0.00405 0.00000 0.00001 0.00000 0.00001 -0.00404 D26 -0.01765 0.00000 0.00006 -0.00005 0.00001 -0.01764 D27 3.12780 0.00000 0.00004 0.00001 0.00005 3.12786 D28 3.13364 0.00000 0.00006 -0.00005 0.00001 3.13366 D29 -0.00409 0.00000 0.00004 0.00001 0.00005 -0.00403 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-2.852208D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5552 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5099 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0846 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0852 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0846 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0852 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3164 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0757 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0748 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0734 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3164 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0748 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.3881 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.7752 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.3086 -DE/DX = 0.0 ! ! A4 A(3,1,8) 109.4455 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.8653 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.9484 -DE/DX = 0.0 ! ! A7 A(1,2,10) 112.3872 -DE/DX = 0.0 ! ! A8 A(1,2,15) 108.7753 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.3101 -DE/DX = 0.0 ! ! A10 A(10,2,15) 109.445 -DE/DX = 0.0 ! ! A11 A(10,2,16) 109.8649 -DE/DX = 0.0 ! ! A12 A(15,2,16) 107.9488 -DE/DX = 0.0 ! ! A13 A(1,3,4) 124.4255 -DE/DX = 0.0 ! ! A14 A(1,3,5) 116.037 -DE/DX = 0.0 ! ! A15 A(4,3,5) 119.5353 -DE/DX = 0.0 ! ! A16 A(3,4,6) 121.8487 -DE/DX = 0.0 ! ! A17 A(3,4,7) 121.8675 -DE/DX = 0.0 ! ! A18 A(6,4,7) 116.2834 -DE/DX = 0.0 ! ! A19 A(2,10,11) 124.4223 -DE/DX = 0.0 ! ! A20 A(2,10,14) 116.0381 -DE/DX = 0.0 ! ! A21 A(11,10,14) 119.5375 -DE/DX = 0.0 ! ! A22 A(10,11,12) 121.8488 -DE/DX = 0.0 ! ! A23 A(10,11,13) 121.8681 -DE/DX = 0.0 ! ! A24 A(12,11,13) 116.2827 -DE/DX = 0.0 ! ! D1 D(3,1,2,10) -63.6551 -DE/DX = 0.0 ! ! D2 D(3,1,2,15) 174.9926 -DE/DX = 0.0 ! ! D3 D(3,1,2,16) 57.906 -DE/DX = 0.0 ! ! D4 D(8,1,2,10) 174.9914 -DE/DX = 0.0 ! ! D5 D(8,1,2,15) 53.6391 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) -63.4476 -DE/DX = 0.0 ! ! D7 D(9,1,2,10) 57.906 -DE/DX = 0.0 ! ! D8 D(9,1,2,15) -63.4463 -DE/DX = 0.0 ! ! D9 D(9,1,2,16) 179.4671 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) -109.4306 -DE/DX = 0.0 ! ! D11 D(2,1,3,5) 70.0288 -DE/DX = 0.0 ! ! D12 D(8,1,3,4) 11.5388 -DE/DX = 0.0 ! ! D13 D(8,1,3,5) -169.0018 -DE/DX = 0.0 ! ! D14 D(9,1,3,4) 129.9007 -DE/DX = 0.0 ! ! D15 D(9,1,3,5) -50.6399 -DE/DX = 0.0 ! ! D16 D(1,2,10,11) -109.4172 -DE/DX = 0.0 ! ! D17 D(1,2,10,14) 70.0444 -DE/DX = 0.0 ! ! D18 D(15,2,10,11) 11.5514 -DE/DX = 0.0 ! ! D19 D(15,2,10,14) -168.987 -DE/DX = 0.0 ! ! D20 D(16,2,10,11) 129.9132 -DE/DX = 0.0 ! ! D21 D(16,2,10,14) -50.6252 -DE/DX = 0.0 ! ! D22 D(1,3,4,6) -1.0091 -DE/DX = 0.0 ! ! D23 D(1,3,4,7) 179.2096 -DE/DX = 0.0 ! ! D24 D(5,3,4,6) 179.5493 -DE/DX = 0.0 ! ! D25 D(5,3,4,7) -0.2321 -DE/DX = 0.0 ! ! D26 D(2,10,11,12) -1.0115 -DE/DX = 0.0 ! ! D27 D(2,10,11,13) 179.2098 -DE/DX = 0.0 ! ! D28 D(14,10,11,12) 179.5445 -DE/DX = 0.0 ! ! D29 D(14,10,11,13) -0.2342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409040 0.949025 -0.361490 2 6 0 0.979030 0.592436 0.242566 3 6 0 -1.551328 0.502243 0.519010 4 6 0 -2.371263 -0.486223 0.229899 5 1 0 -1.674330 1.040449 1.442207 6 1 0 -2.286759 -1.044058 -0.684883 7 1 0 -3.163509 -0.777731 0.892941 8 1 0 -0.497671 0.478193 -1.334561 9 1 0 -0.452501 2.023858 -0.504842 10 6 0 1.238544 1.305655 1.547884 11 6 0 2.112093 2.278061 1.703691 12 1 0 2.724731 2.625559 0.891858 13 1 0 2.254695 2.765672 2.649291 14 1 0 0.649652 0.982178 2.387914 15 1 0 1.749704 0.857460 -0.473132 16 1 0 1.018950 -0.481313 0.394756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555242 0.000000 3 C 1.509872 2.547011 0.000000 4 C 2.501998 3.519677 1.316413 0.000000 5 H 2.205139 2.946213 1.075681 2.070298 0.000000 6 H 2.757315 3.768773 2.093147 1.074778 3.040518 7 H 3.484592 4.411460 2.092197 1.073432 2.413531 8 H 1.084621 2.163568 2.132251 2.624496 3.067751 9 H 1.085221 2.157978 2.137991 3.243763 2.500192 10 C 2.547043 1.509928 3.080168 4.240119 2.926830 11 C 3.519577 2.502009 4.240006 5.469351 3.992123 12 H 3.768577 2.757289 4.788754 6.007539 4.708205 13 H 4.411406 3.484624 4.913962 6.150428 4.457654 14 H 2.946380 2.205200 2.927021 3.992387 2.509710 15 H 2.163568 1.084620 3.465160 4.391139 3.927596 16 H 2.157992 1.085215 2.754840 3.394222 3.265986 6 7 8 9 10 6 H 0.000000 7 H 1.824596 0.000000 8 H 2.437245 3.694022 0.000000 9 H 3.578970 4.141530 1.754865 0.000000 10 C 4.788962 4.914013 3.465202 2.754838 0.000000 11 C 6.007633 6.150379 4.391055 3.394021 1.316411 12 H 6.408372 6.801012 4.466766 3.522445 2.093148 13 H 6.801144 6.708011 5.355292 4.222293 2.092202 14 H 4.708527 4.457849 3.927744 3.266172 1.075678 15 H 4.466950 5.355340 2.436514 2.492227 2.132291 16 H 3.522785 4.222442 2.492254 3.041435 2.138031 11 12 13 14 15 11 C 0.000000 12 H 1.074781 0.000000 13 H 1.073433 1.824593 0.000000 14 H 2.070316 3.040533 2.413573 0.000000 15 H 2.624498 2.437222 3.694024 3.067777 0.000000 16 H 3.243827 3.579030 4.141606 2.500173 1.754863 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597600 0.747614 -0.497526 2 6 0 -0.597612 0.747650 0.497585 3 6 0 1.510619 -0.438538 -0.299651 4 6 0 2.727594 -0.366260 0.197027 5 1 0 1.110160 -1.395359 -0.584634 6 1 0 3.166990 0.570686 0.487218 7 1 0 3.337575 -1.239235 0.331541 8 1 0 1.162332 1.664064 -0.364858 9 1 0 0.200375 0.742797 -1.507424 10 6 0 -1.510664 -0.438554 0.299753 11 6 0 -2.727532 -0.366257 -0.197180 12 1 0 -3.166808 0.570683 -0.487583 13 1 0 -3.337570 -1.239198 -0.331670 14 1 0 -1.110324 -1.395336 0.585023 15 1 0 -1.162345 1.664088 0.364851 16 1 0 -0.200414 0.742884 1.507488 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9367590 1.6563504 1.5526916 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86651 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56499 -0.55840 -0.53463 -0.50903 -0.47432 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18513 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32004 0.33533 0.34622 0.36224 0.37545 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45087 0.49783 0.52813 Alpha virt. eigenvalues -- 0.58397 0.61657 0.85084 0.89121 0.94309 Alpha virt. eigenvalues -- 0.94646 0.98749 1.01039 1.02238 1.03408 Alpha virt. eigenvalues -- 1.09214 1.09387 1.11379 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19800 1.20944 1.28288 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39429 1.41411 1.43199 Alpha virt. eigenvalues -- 1.43667 1.45673 1.63142 1.64854 1.67811 Alpha virt. eigenvalues -- 1.72744 1.76911 1.99123 2.09023 2.35751 Alpha virt. eigenvalues -- 2.49755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452932 0.249678 0.269572 -0.081029 -0.038320 -0.001878 2 C 0.249678 5.452903 -0.089717 0.000615 -0.000600 0.000052 3 C 0.269572 -0.089717 5.292915 0.541315 0.398315 -0.054865 4 C -0.081029 0.000615 0.541315 5.196558 -0.041780 0.399740 5 H -0.038320 -0.000600 0.398315 -0.041780 0.454058 0.002280 6 H -0.001878 0.000052 -0.054865 0.399740 0.002280 0.469886 7 H 0.002588 -0.000067 -0.051309 0.396484 -0.001997 -0.021692 8 H 0.391615 -0.039389 -0.050738 0.001129 0.002159 0.002309 9 H 0.382231 -0.048029 -0.046030 0.001476 -0.000702 0.000056 10 C -0.089716 0.269595 0.000235 0.000114 0.001727 0.000000 11 C 0.000615 -0.081034 0.000114 0.000000 0.000110 0.000000 12 H 0.000052 -0.001879 0.000000 0.000000 0.000000 0.000000 13 H -0.000067 0.002588 0.000002 0.000000 -0.000002 0.000000 14 H -0.000599 -0.038314 0.001725 0.000110 0.000276 0.000000 15 H -0.039390 0.391614 0.003776 -0.000035 -0.000032 -0.000002 16 H -0.048026 0.382229 -0.000136 0.001359 0.000242 0.000085 7 8 9 10 11 12 1 C 0.002588 0.391615 0.382231 -0.089716 0.000615 0.000052 2 C -0.000067 -0.039389 -0.048029 0.269595 -0.081034 -0.001879 3 C -0.051309 -0.050738 -0.046030 0.000235 0.000114 0.000000 4 C 0.396484 0.001129 0.001476 0.000114 0.000000 0.000000 5 H -0.001997 0.002159 -0.000702 0.001727 0.000110 0.000000 6 H -0.021692 0.002309 0.000056 0.000000 0.000000 0.000000 7 H 0.466164 0.000060 -0.000060 0.000002 0.000000 0.000000 8 H 0.000060 0.496406 -0.022053 0.003776 -0.000035 -0.000002 9 H -0.000060 -0.022053 0.503032 -0.000137 0.001359 0.000085 10 C 0.000002 0.003776 -0.000137 5.292907 0.541303 -0.054864 11 C 0.000000 -0.000035 0.001359 0.541303 5.196567 0.399741 12 H 0.000000 -0.000002 0.000085 -0.054864 0.399741 0.469885 13 H 0.000000 0.000001 -0.000012 -0.051308 0.396482 -0.021693 14 H -0.000002 -0.000032 0.000242 0.398316 -0.041779 0.002279 15 H 0.000001 -0.002238 -0.000592 -0.050732 0.001129 0.002309 16 H -0.000012 -0.000591 0.003401 -0.046025 0.001477 0.000056 13 14 15 16 1 C -0.000067 -0.000599 -0.039390 -0.048026 2 C 0.002588 -0.038314 0.391614 0.382229 3 C 0.000002 0.001725 0.003776 -0.000136 4 C 0.000000 0.000110 -0.000035 0.001359 5 H -0.000002 0.000276 -0.000032 0.000242 6 H 0.000000 0.000000 -0.000002 0.000085 7 H 0.000000 -0.000002 0.000001 -0.000012 8 H 0.000001 -0.000032 -0.002238 -0.000591 9 H -0.000012 0.000242 -0.000592 0.003401 10 C -0.051308 0.398316 -0.050732 -0.046025 11 C 0.396482 -0.041779 0.001129 0.001477 12 H -0.021693 0.002279 0.002309 0.000056 13 H 0.466165 -0.001997 0.000060 -0.000060 14 H -0.001997 0.454049 0.002159 -0.000702 15 H 0.000060 0.002159 0.496401 -0.022054 16 H -0.000060 -0.000702 -0.022054 0.503030 Mulliken charges: 1 1 C -0.450260 2 C -0.450247 3 C -0.215176 4 C -0.416057 5 H 0.224267 6 H 0.204028 7 H 0.209841 8 H 0.217623 9 H 0.225732 10 C -0.215195 11 C -0.416050 12 H 0.204030 13 H 0.209841 14 H 0.224267 15 H 0.217627 16 H 0.225729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006904 2 C -0.006891 3 C 0.009091 4 C -0.002188 10 C 0.009072 11 C -0.002180 Electronic spatial extent (au): = 815.8555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1281 Z= 0.0001 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8387 YY= -36.5657 ZZ= -41.5248 XY= 0.0002 XZ= 2.1786 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1377 YY= 2.4107 ZZ= -2.5484 XY= 0.0002 XZ= 2.1786 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -1.6802 ZZZ= 0.0004 XYY= 0.0000 XXY= -0.4879 XXZ= -0.0015 XZZ= -0.0013 YZZ= 1.2947 YYZ= 0.0006 XYZ= 0.7478 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3903 YYYY= -147.3007 ZZZZ= -92.3585 XXXY= 0.0033 XXXZ= 35.2108 YYYX= -0.0002 YYYZ= -0.0015 ZZZX= 2.2373 ZZZY= -0.0008 XXYY= -156.3737 XXZZ= -180.4198 YYZZ= -42.7010 XXYZ= -0.0019 YYXZ= 1.9381 ZZXY= 0.0003 N-N= 2.164673954097D+02 E-N=-9.711218059177D+02 KE= 2.312814776580D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RHF|3-21G|C6H10|AM1410|02-Dec-2013 |0||# opt hf/3-21g geom=connectivity||gauche2||0,1|C,-0.4090404725,0.9 490245578,-0.3614903223|C,0.9790298166,0.5924361125,0.2425659563|C,-1. 5513276459,0.5022425524,0.5190099292|C,-2.3712627064,-0.4862227122,0.2 298993663|H,-1.6743295193,1.0404490733,1.4422070894|H,-2.2867589445,-1 .0440578897,-0.6848832506|H,-3.163509399,-0.7777311813,0.8929408023|H, -0.4976714932,0.4781930271,-1.3345605857|H,-0.4525007981,2.0238579452, -0.5048422827|C,1.2385439773,1.3056548717,1.5478836901|C,2.1120926452, 2.2780609672,1.7036911143|H,2.7247309394,2.6255591978,0.8918576386|H,2 .2546951232,2.7656716904,2.6492912979|H,0.6496515625,0.9821777565,2.38 79142361|H,1.7497037757,0.8574601681,-0.4731319361|H,1.0189495489,-0.4 813128368,0.394756487||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6915 304|RMSD=4.083e-009|RMSF=8.640e-006|Dipole=0.0187937,-0.0056648,-0.046 4062|Quadrupole=-0.9768203,-0.1820623,1.1588826,1.5507804,-1.3071476,0 .8667116|PG=C01 [X(C6H10)]||@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 15:29:08 2013.