Entering Link 1 = C:\G09W\l1.exe PID= 5060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\lkr_gauche2. chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Gauche 2 optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.48312 0.60938 0.74751 C 0.5343 -0.56622 0.79004 H -0.39202 1.18319 1.66339 H -1.48446 0.19255 0.71222 H 1.53597 -0.14947 0.81546 H 0.3821 -1.12664 1.7061 C -0.26321 1.5175 -0.43854 C -1.15757 1.74542 -1.37722 H 0.69466 2.00431 -0.48939 H -0.96182 2.41002 -2.19712 H -2.12335 1.27391 -1.36692 C 0.39345 -1.49168 -0.39463 C 1.35403 -1.7471 -1.25777 H -0.56443 -1.96701 -0.51131 H 1.21255 -2.42312 -2.07949 H 2.3227 -1.28787 -1.18065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5553 estimate D2E/DX2 ! ! R2 R(1,3) 1.0846 estimate D2E/DX2 ! ! R3 R(1,4) 1.0852 estimate D2E/DX2 ! ! R4 R(1,7) 1.5099 estimate D2E/DX2 ! ! R5 R(2,5) 1.0852 estimate D2E/DX2 ! ! R6 R(2,6) 1.0846 estimate D2E/DX2 ! ! R7 R(2,12) 1.5099 estimate D2E/DX2 ! ! R8 R(7,8) 1.3164 estimate D2E/DX2 ! ! R9 R(7,9) 1.0757 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0748 estimate D2E/DX2 ! ! R12 R(12,13) 1.3164 estimate D2E/DX2 ! ! R13 R(12,14) 1.0757 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.775 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3106 estimate D2E/DX2 ! ! A3 A(2,1,7) 112.3844 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.9487 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4441 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.8684 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.3106 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.775 estimate D2E/DX2 ! ! A9 A(1,2,12) 112.3844 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.9487 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.8684 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4441 estimate D2E/DX2 ! ! A13 A(1,7,8) 124.4236 estimate D2E/DX2 ! ! A14 A(1,7,9) 116.0417 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.5325 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8669 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8502 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.2827 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.4236 estimate D2E/DX2 ! ! A20 A(2,12,14) 116.0417 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5325 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8669 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8502 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2827 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -63.4626 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 53.624 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 174.9733 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 179.4507 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -63.4626 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 57.8866 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 57.8866 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 174.9733 estimate D2E/DX2 ! ! D9 D(7,1,2,12) -63.6775 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 119.84 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -60.7184 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -119.1942 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 60.2475 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -0.8309 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 178.6107 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 120.82 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -59.7384 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 0.1491 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 179.5907 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -118.2142 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 61.2275 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 179.1867 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -1.0112 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.2367 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.5653 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.1867 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -1.0112 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.2367 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.5653 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 -0.483118 0.609379 0.747512 2 6 0 0.534297 -0.566223 0.790044 3 1 0 -0.392020 1.183192 1.663387 4 1 0 -1.484464 0.192555 0.712223 5 1 0 1.535972 -0.149471 0.815461 6 1 0 0.382101 -1.126635 1.706102 7 6 0 -0.263207 1.517496 -0.438539 8 6 0 -1.157569 1.745418 -1.377223 9 1 0 0.694662 2.004305 -0.489394 10 1 0 -0.961818 2.410018 -2.197124 11 1 0 -2.123350 1.273911 -1.366923 12 6 0 0.393453 -1.491683 -0.394625 13 6 0 1.354028 -1.747100 -1.257768 14 1 0 -0.564426 -1.967009 -0.511312 15 1 0 1.212551 -2.423122 -2.079492 16 1 0 2.322697 -1.287870 -1.180654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555308 0.000000 3 H 1.084614 2.163618 0.000000 4 H 1.085210 2.158054 1.754853 0.000000 5 H 2.158054 1.085210 2.492413 3.041492 0.000000 6 H 2.163618 1.084614 2.436471 2.492413 1.754853 7 C 1.509886 2.547021 2.132239 2.138035 2.754694 8 C 2.501992 3.592094 3.185509 2.623743 3.956467 9 H 2.205203 2.875812 2.547463 3.078135 2.655033 10 H 3.484586 4.474321 4.090638 3.695214 4.676068 11 H 2.757317 3.886089 3.491205 2.429065 4.492155 12 C 2.547021 1.509886 3.465160 2.754694 2.138035 13 C 3.598507 2.501992 4.490929 3.962343 2.623700 14 H 2.868628 2.205203 3.831815 2.647116 3.078221 15 H 4.479208 3.484586 5.439604 4.680740 3.695246 16 H 3.897432 2.757317 4.643749 4.502123 2.428861 6 7 8 9 10 6 H 0.000000 7 C 3.465160 0.000000 8 C 4.486219 1.316419 0.000000 9 H 3.836754 1.075678 2.070271 0.000000 10 H 5.435919 2.092194 1.073429 2.413478 0.000000 11 H 4.635018 2.093170 1.074782 3.040514 1.824590 12 C 2.132239 3.080306 3.721557 3.510220 4.506555 13 C 3.180274 3.734190 4.303495 3.885641 4.850481 14 H 2.553246 3.498257 3.857944 4.166188 4.707256 15 H 4.086716 4.516532 4.846378 4.732730 5.301035 16 H 3.482136 3.886864 4.620792 3.737212 5.049320 11 12 13 14 15 11 H 0.000000 12 C 3.863699 0.000000 13 C 4.607665 1.316419 0.000000 14 H 3.696739 1.075678 2.070271 0.000000 15 H 5.030312 2.092194 1.073429 2.413478 0.000000 16 H 5.134661 2.093170 1.074782 3.040514 1.824590 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 0.766103 1.085024 -0.147042 2 6 0 -0.761928 1.084828 0.142963 3 1 0 1.194939 2.002607 0.240939 4 1 0 0.908965 1.077812 -1.222784 5 1 0 -0.904784 1.082162 1.218727 6 1 0 -1.191759 2.000241 -0.249022 7 6 0 1.468982 -0.099296 0.471911 8 6 0 2.136982 -1.007081 -0.208279 9 1 0 1.410484 -0.176181 1.543242 10 1 0 2.632778 -1.826846 0.275893 11 1 0 2.213639 -0.970343 -1.279695 12 6 0 -1.463519 -0.102948 -0.470806 13 6 0 -2.145989 -0.998355 0.211424 14 1 0 -1.391132 -0.193411 -1.540226 15 1 0 -2.640145 -1.821148 -0.269276 16 1 0 -2.236773 -0.947928 1.281178 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6195832 2.2321413 1.8059662 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8967861044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691415285 A.U. after 11 cycles Convg = 0.3751D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.16983 -11.16954 -11.16849 -11.16831 -11.15437 Alpha occ. eigenvalues -- -11.15431 -1.09799 -1.04788 -0.97640 -0.86435 Alpha occ. eigenvalues -- -0.75839 -0.75453 -0.64778 -0.63659 -0.59961 Alpha occ. eigenvalues -- -0.59540 -0.55567 -0.52356 -0.49836 -0.47289 Alpha occ. eigenvalues -- -0.46653 -0.36017 -0.35732 Alpha virt. eigenvalues -- 0.19222 0.19353 0.28532 0.28882 0.30667 Alpha virt. eigenvalues -- 0.32456 0.33191 0.36077 0.36145 0.37846 Alpha virt. eigenvalues -- 0.38274 0.38795 0.43721 0.49979 0.52870 Alpha virt. eigenvalues -- 0.59265 0.61878 0.84721 0.90360 0.93115 Alpha virt. eigenvalues -- 0.94793 0.94950 1.01737 1.02656 1.04933 Alpha virt. eigenvalues -- 1.08970 1.09169 1.11947 1.12158 1.14834 Alpha virt. eigenvalues -- 1.19783 1.22502 1.28123 1.30631 1.34541 Alpha virt. eigenvalues -- 1.34961 1.37311 1.40253 1.40403 1.44188 Alpha virt. eigenvalues -- 1.46202 1.48854 1.62065 1.62930 1.64944 Alpha virt. eigenvalues -- 1.72443 1.77660 1.97666 2.18897 2.25647 Alpha virt. eigenvalues -- 2.48789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454095 0.245834 0.387888 0.390804 -0.043680 -0.043961 2 C 0.245834 5.454414 -0.043966 -0.043740 0.390745 0.387721 3 H 0.387888 -0.043966 0.502438 -0.022741 -0.001228 -0.001315 4 H 0.390804 -0.043740 -0.022741 0.503970 0.003141 -0.001233 5 H -0.043680 0.390745 -0.001228 0.003141 0.503914 -0.022733 6 H -0.043961 0.387721 -0.001315 -0.001233 -0.022733 0.502554 7 C 0.270871 -0.088259 -0.048436 -0.050673 -0.001228 0.003763 8 C -0.079663 0.000851 0.000813 0.001815 0.000093 -0.000050 9 H -0.039619 -0.000217 -0.000335 0.002217 0.001818 -0.000029 10 H 0.002650 -0.000070 -0.000064 0.000065 0.000001 0.000001 11 H -0.002034 0.000001 0.000076 0.002384 0.000005 0.000000 12 C -0.088039 0.270702 0.003758 -0.001257 -0.050666 -0.048546 13 C 0.000901 -0.079567 -0.000050 0.000089 0.001826 0.000740 14 H -0.000273 -0.039674 -0.000027 0.001857 0.002219 -0.000275 15 H -0.000070 0.002652 0.000001 0.000001 0.000065 -0.000064 16 H 0.000002 -0.002029 0.000000 0.000005 0.002384 0.000079 7 8 9 10 11 12 1 C 0.270871 -0.079663 -0.039619 0.002650 -0.002034 -0.088039 2 C -0.088259 0.000851 -0.000217 -0.000070 0.000001 0.270702 3 H -0.048436 0.000813 -0.000335 -0.000064 0.000076 0.003758 4 H -0.050673 0.001815 0.002217 0.000065 0.002384 -0.001257 5 H -0.001228 0.000093 0.001818 0.000001 0.000005 -0.050666 6 H 0.003763 -0.000050 -0.000029 0.000001 0.000000 -0.048546 7 C 5.266953 0.547155 0.398253 -0.051087 -0.054773 0.001182 8 C 0.547155 5.188183 -0.040760 0.396113 0.399916 0.000802 9 H 0.398253 -0.040760 0.460031 -0.002108 0.002319 0.000144 10 H -0.051087 0.396113 -0.002108 0.467836 -0.021866 0.000007 11 H -0.054773 0.399916 0.002319 -0.021866 0.471626 0.000050 12 C 0.001182 0.000802 0.000144 0.000007 0.000050 5.266516 13 C 0.000739 -0.000048 0.000033 0.000006 0.000000 0.547433 14 H 0.000152 0.000042 0.000014 0.000001 0.000034 0.398221 15 H 0.000007 0.000006 0.000001 0.000000 0.000000 -0.051101 16 H 0.000045 0.000000 0.000029 0.000000 0.000000 -0.054774 13 14 15 16 1 C 0.000901 -0.000273 -0.000070 0.000002 2 C -0.079567 -0.039674 0.002652 -0.002029 3 H -0.000050 -0.000027 0.000001 0.000000 4 H 0.000089 0.001857 0.000001 0.000005 5 H 0.001826 0.002219 0.000065 0.002384 6 H 0.000740 -0.000275 -0.000064 0.000079 7 C 0.000739 0.000152 0.000007 0.000045 8 C -0.000048 0.000042 0.000006 0.000000 9 H 0.000033 0.000014 0.000001 0.000029 10 H 0.000006 0.000001 0.000000 0.000000 11 H 0.000000 0.000034 0.000000 0.000000 12 C 0.547433 0.398221 -0.051101 -0.054774 13 C 5.188134 -0.040735 0.396119 0.399922 14 H -0.040735 0.460117 -0.002108 0.002320 15 H 0.396119 -0.002108 0.467893 -0.021871 16 H 0.399922 0.002320 -0.021871 0.471605 Mulliken atomic charges: 1 1 C -0.455705 2 C -0.455399 3 H 0.223189 4 H 0.213296 5 H 0.213326 6 H 0.223347 7 C -0.194664 8 C -0.415268 9 H 0.218207 10 H 0.208516 11 H 0.202261 12 C -0.194433 13 C -0.415541 14 H 0.218116 15 H 0.208470 16 H 0.202282 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019219 2 C -0.018726 7 C 0.023543 8 C -0.004491 12 C 0.023683 13 C -0.004789 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 729.3720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0019 Y= 0.3630 Z= 0.0003 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8311 YY= -38.3131 ZZ= -36.2753 XY= 0.0024 XZ= -0.2692 YZ= 0.0334 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0246 YY= 0.4934 ZZ= 2.5312 XY= 0.0024 XZ= -0.2692 YZ= 0.0334 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1072 YYY= 1.1402 ZZZ= 0.0133 XYY= 0.0358 XXY= -8.0275 XXZ= 0.1653 XZZ= 0.0264 YZZ= -0.9392 YYZ= -0.0390 XYZ= 0.0111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -698.9053 YYYY= -254.7212 ZZZZ= -93.5345 XXXY= 0.1711 XXXZ= -4.6320 YYYX= -0.0555 YYYZ= 0.0476 ZZZX= -2.2731 ZZZY= 0.1100 XXYY= -134.7961 XXZZ= -118.7001 YYZZ= -60.6271 XXYZ= -0.0083 YYXZ= 3.5193 ZZXY= -0.0222 N-N= 2.188967861044D+02 E-N=-9.760499400797D+02 KE= 2.312700568064D+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 -0.001174452 -0.005268266 -0.002743854 2 6 0.001376153 0.005281314 -0.002751785 3 1 0.000134974 0.000117389 0.001192378 4 1 -0.000906476 0.002169858 0.000448135 5 1 0.000884759 -0.002205161 0.000554622 6 1 -0.000254729 -0.000116201 0.001205114 7 6 -0.002756126 -0.000485599 0.000106559 8 6 0.000635641 0.000054462 0.000130646 9 1 0.000982544 -0.000299216 0.000749172 10 1 0.000170735 -0.000367592 -0.000185750 11 1 0.000058679 0.000415077 0.000233504 12 6 0.002755044 0.000501396 0.000253521 13 6 -0.000651064 -0.000033723 0.000076137 14 1 -0.001018488 0.000278678 0.000702723 15 1 -0.000140286 0.000333110 -0.000178770 16 1 -0.000096907 -0.000375525 0.000207647 ------------------------------------------------------------------- Cartesian Forces: Max 0.005281314 RMS 0.001509027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002766084 RMS 0.000912777 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00635 0.00635 0.01699 0.01699 Eigenvalues --- 0.03194 0.03194 0.03194 0.03194 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09233 0.09233 Eigenvalues --- 0.12775 0.12775 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27205 0.31362 0.31362 Eigenvalues --- 0.35372 0.35372 0.35443 0.35443 0.36522 Eigenvalues --- 0.36522 0.36632 0.36632 0.36800 0.36800 Eigenvalues --- 0.62832 0.62832 RFO step: Lambda=-5.29713655D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02169201 RMS(Int)= 0.00020444 Iteration 2 RMS(Cart)= 0.00046877 RMS(Int)= 0.00004429 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93911 -0.00090 0.00000 -0.00330 -0.00330 2.93580 R2 2.04962 0.00108 0.00000 0.00304 0.00304 2.05267 R3 2.05075 -0.00001 0.00000 -0.00003 -0.00003 2.05072 R4 2.85327 -0.00136 0.00000 -0.00431 -0.00431 2.84896 R5 2.05075 -0.00002 0.00000 -0.00005 -0.00005 2.05070 R6 2.04962 0.00111 0.00000 0.00314 0.00314 2.05276 R7 2.85327 -0.00134 0.00000 -0.00428 -0.00428 2.84899 R8 2.48767 -0.00070 0.00000 -0.00111 -0.00111 2.48656 R9 2.03274 0.00070 0.00000 0.00193 0.00193 2.03466 R10 2.02849 -0.00005 0.00000 -0.00015 -0.00015 2.02834 R11 2.03104 -0.00023 0.00000 -0.00063 -0.00063 2.03041 R12 2.48767 -0.00070 0.00000 -0.00112 -0.00112 2.48655 R13 2.03274 0.00071 0.00000 0.00193 0.00193 2.03467 R14 2.02849 -0.00005 0.00000 -0.00015 -0.00015 2.02834 R15 2.03104 -0.00023 0.00000 -0.00063 -0.00063 2.03041 A1 1.89848 -0.00065 0.00000 -0.01183 -0.01187 1.88661 A2 1.89038 0.00277 0.00000 0.02793 0.02794 1.91832 A3 1.96148 -0.00164 0.00000 -0.00641 -0.00652 1.95496 A4 1.88406 -0.00078 0.00000 -0.00705 -0.00697 1.87709 A5 1.91016 0.00083 0.00000 -0.00384 -0.00397 1.90619 A6 1.91757 -0.00050 0.00000 0.00122 0.00115 1.91871 A7 1.89038 0.00276 0.00000 0.02795 0.02797 1.91834 A8 1.89848 -0.00065 0.00000 -0.01180 -0.01184 1.88664 A9 1.96148 -0.00160 0.00000 -0.00620 -0.00630 1.95518 A10 1.88406 -0.00077 0.00000 -0.00708 -0.00700 1.87706 A11 1.91757 -0.00052 0.00000 0.00107 0.00099 1.91856 A12 1.91016 0.00081 0.00000 -0.00393 -0.00406 1.90610 A13 2.17160 0.00160 0.00000 0.00729 0.00726 2.17886 A14 2.02531 -0.00185 0.00000 -0.01016 -0.01019 2.01512 A15 2.08623 0.00025 0.00000 0.00299 0.00296 2.08920 A16 2.12698 -0.00002 0.00000 -0.00012 -0.00012 2.12685 A17 2.12669 0.00000 0.00000 -0.00003 -0.00003 2.12666 A18 2.02952 0.00002 0.00000 0.00015 0.00015 2.02966 A19 2.17160 0.00162 0.00000 0.00735 0.00733 2.17893 A20 2.02531 -0.00187 0.00000 -0.01022 -0.01025 2.01506 A21 2.08623 0.00025 0.00000 0.00298 0.00296 2.08919 A22 2.12698 -0.00002 0.00000 -0.00015 -0.00015 2.12682 A23 2.12669 0.00000 0.00000 -0.00001 -0.00001 2.12668 A24 2.02952 0.00003 0.00000 0.00016 0.00016 2.02967 D1 -1.10763 0.00018 0.00000 -0.00516 -0.00516 -1.11280 D2 0.93592 0.00043 0.00000 -0.00461 -0.00471 0.93120 D3 3.05386 -0.00003 0.00000 -0.02172 -0.02177 3.03209 D4 3.13200 -0.00007 0.00000 -0.00572 -0.00562 3.12638 D5 -1.10763 0.00018 0.00000 -0.00517 -0.00517 -1.11281 D6 1.01031 -0.00028 0.00000 -0.02228 -0.02223 0.98808 D7 1.01031 -0.00029 0.00000 -0.02231 -0.02226 0.98805 D8 3.05386 -0.00004 0.00000 -0.02176 -0.02181 3.03205 D9 -1.11138 -0.00050 0.00000 -0.03888 -0.03886 -1.15025 D10 2.09160 0.00115 0.00000 0.03236 0.03236 2.12396 D11 -1.05974 0.00142 0.00000 0.04732 0.04728 -1.01245 D12 -2.08033 -0.00018 0.00000 0.01050 0.01053 -2.06980 D13 1.05152 0.00009 0.00000 0.02546 0.02545 1.07697 D14 -0.01450 -0.00092 0.00000 0.00033 0.00036 -0.01414 D15 3.11734 -0.00066 0.00000 0.01529 0.01528 3.13263 D16 2.10871 0.00113 0.00000 0.02748 0.02748 2.13619 D17 -1.04263 0.00136 0.00000 0.04083 0.04079 -1.00184 D18 0.00260 -0.00096 0.00000 -0.00462 -0.00459 -0.00199 D19 3.13445 -0.00072 0.00000 0.00873 0.00872 -3.14002 D20 -2.06323 -0.00019 0.00000 0.00574 0.00576 -2.05746 D21 1.06862 0.00005 0.00000 0.01909 0.01908 1.08770 D22 3.12740 0.00051 0.00000 0.01942 0.01945 -3.13634 D23 -0.01765 0.00049 0.00000 0.01883 0.01886 0.00122 D24 -0.00413 0.00025 0.00000 0.00403 0.00400 -0.00013 D25 3.13401 0.00023 0.00000 0.00345 0.00342 3.13743 D26 3.12740 0.00046 0.00000 0.01744 0.01746 -3.13832 D27 -0.01765 0.00044 0.00000 0.01677 0.01679 -0.00086 D28 -0.00413 0.00023 0.00000 0.00372 0.00369 -0.00044 D29 3.13401 0.00020 0.00000 0.00305 0.00302 3.13703 Item Value Threshold Converged? Maximum Force 0.002766 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.069810 0.001800 NO RMS Displacement 0.021783 0.001200 NO Predicted change in Energy=-2.681369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497668 0.594898 0.737597 2 6 0 0.548820 -0.552473 0.781755 3 1 0 -0.413852 1.163624 1.659231 4 1 0 -1.499659 0.179954 0.699124 5 1 0 1.551336 -0.137673 0.804719 6 1 0 0.402672 -1.107142 1.704237 7 6 0 -0.277303 1.515792 -0.435543 8 6 0 -1.165613 1.763202 -1.374216 9 1 0 0.690641 1.985248 -0.479967 10 1 0 -0.955680 2.425215 -2.192599 11 1 0 -2.140163 1.310853 -1.365948 12 6 0 0.408003 -1.491455 -0.389318 13 6 0 1.361749 -1.762783 -1.254276 14 1 0 -0.558075 -1.954286 -0.497799 15 1 0 1.207725 -2.438305 -2.074050 16 1 0 2.336857 -1.317507 -1.181275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553560 0.000000 3 H 1.086224 2.154459 0.000000 4 H 1.085193 2.177049 1.751682 0.000000 5 H 2.177059 1.085185 2.507096 3.069301 0.000000 6 H 2.154518 1.086274 2.413527 2.507136 1.751695 7 C 1.507602 2.538112 2.128555 2.136841 2.759732 8 C 2.504165 3.598589 3.182207 2.630019 3.967733 9 H 2.197183 2.837619 2.543843 3.073557 2.626406 10 H 3.485094 4.469556 4.089228 3.701239 4.673055 11 H 2.763201 3.913469 3.486192 2.440020 4.520751 12 C 2.538316 1.507623 3.452744 2.759980 2.136741 13 C 3.603284 2.504221 4.495013 3.972110 2.629902 14 H 2.833407 2.197169 3.794067 2.621867 3.073475 15 H 4.473707 3.485131 5.435144 4.677147 3.701120 16 H 3.920957 2.763302 4.668071 4.527378 2.439923 6 7 8 9 10 6 H 0.000000 7 C 3.452653 0.000000 8 C 4.491689 1.315832 0.000000 9 H 3.796913 1.076697 2.072357 0.000000 10 H 5.432126 2.091528 1.073351 2.415999 0.000000 11 H 4.662483 2.092344 1.074447 3.041911 1.824323 12 C 2.128544 3.084691 3.746877 3.489350 4.522362 13 C 3.178442 3.755778 4.339875 3.885573 4.877526 14 H 2.547479 3.481975 3.867419 4.132739 4.712798 15 H 4.086021 4.530441 4.875978 4.730359 5.324303 16 H 3.480159 3.926517 4.668543 3.756335 5.086408 11 12 13 14 15 11 H 0.000000 12 C 3.911507 0.000000 13 C 4.660804 1.315828 0.000000 14 H 3.730659 1.076702 2.072354 0.000000 15 H 5.076017 2.091508 1.073351 2.415966 0.000000 16 H 5.194814 2.092351 1.074447 3.041916 1.824328 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 0.761496 1.076312 -0.162167 2 6 0 -0.758404 1.076086 0.159478 3 1 0 1.187119 1.999637 0.220193 4 1 0 0.911840 1.067103 -1.236856 5 1 0 -0.908764 1.069777 1.234177 6 1 0 -1.184901 1.997983 -0.225486 7 6 0 1.472211 -0.095331 0.466323 8 6 0 2.157786 -1.002161 -0.196295 9 1 0 1.388097 -0.167378 1.537308 10 1 0 2.642028 -1.821171 0.300508 11 1 0 2.260865 -0.965882 -1.265170 12 6 0 -1.468356 -0.097900 -0.465543 13 6 0 -2.164107 -0.996018 0.198324 14 1 0 -1.375781 -0.178674 -1.535212 15 1 0 -2.648727 -1.816172 -0.296220 16 1 0 -2.275530 -0.951154 1.266035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6781609 2.2092755 1.7948633 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8319351173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691626691 A.U. after 10 cycles Convg = 0.8464D-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 0.001726183 0.000486935 0.000106961 2 6 -0.001727676 -0.000417770 -0.000045537 3 1 -0.000401073 0.000343943 0.000463980 4 1 0.000673893 -0.000628416 0.000175104 5 1 -0.000673288 0.000616527 0.000141652 6 1 0.000342901 -0.000335392 0.000474326 7 6 -0.000534646 -0.000305813 -0.000855781 8 6 0.000305814 0.000250931 0.000002566 9 1 0.000118440 -0.000101133 0.000093735 10 1 -0.000057404 0.000110294 0.000116160 11 1 -0.000049418 -0.000094500 -0.000039136 12 6 0.000610922 0.000216284 -0.000768442 13 6 -0.000323150 -0.000210152 -0.000043190 14 1 -0.000111115 0.000077494 0.000097223 15 1 0.000040635 -0.000089793 0.000108168 16 1 0.000058980 0.000080562 -0.000027788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727676 RMS 0.000492368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001156064 RMS 0.000327930 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.11D-04 DEPred=-2.68D-04 R= 7.88D-01 SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6232D-01 Trust test= 7.88D-01 RLast= 1.21D-01 DXMaxT set to 3.62D-01 ITU= 1 0 Eigenvalues --- 0.00235 0.00612 0.00635 0.01707 0.01729 Eigenvalues --- 0.03190 0.03194 0.03194 0.03230 0.04118 Eigenvalues --- 0.04652 0.05413 0.05419 0.09215 0.09458 Eigenvalues --- 0.12754 0.14387 0.15546 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20590 0.21966 Eigenvalues --- 0.22000 0.22186 0.27215 0.31362 0.31717 Eigenvalues --- 0.35149 0.35372 0.35442 0.35453 0.36498 Eigenvalues --- 0.36522 0.36632 0.36651 0.36800 0.36800 Eigenvalues --- 0.62750 0.62832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.79505921D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83230 0.16770 Iteration 1 RMS(Cart)= 0.01039333 RMS(Int)= 0.00004904 Iteration 2 RMS(Cart)= 0.00006635 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93580 -0.00116 0.00055 -0.00432 -0.00377 2.93204 R2 2.05267 0.00054 -0.00051 0.00200 0.00149 2.05415 R3 2.05072 -0.00039 0.00001 -0.00092 -0.00092 2.04980 R4 2.84896 0.00041 0.00072 0.00007 0.00080 2.84975 R5 2.05070 -0.00038 0.00001 -0.00091 -0.00091 2.04980 R6 2.05276 0.00053 -0.00053 0.00198 0.00146 2.05422 R7 2.84899 0.00042 0.00072 0.00010 0.00082 2.84981 R8 2.48656 -0.00014 0.00019 -0.00045 -0.00026 2.48630 R9 2.03466 0.00006 -0.00032 0.00059 0.00027 2.03493 R10 2.02834 -0.00003 0.00002 -0.00011 -0.00008 2.02826 R11 2.03041 0.00008 0.00011 0.00004 0.00015 2.03056 R12 2.48655 -0.00014 0.00019 -0.00045 -0.00026 2.48629 R13 2.03467 0.00006 -0.00032 0.00059 0.00026 2.03493 R14 2.02834 -0.00003 0.00002 -0.00011 -0.00008 2.02826 R15 2.03041 0.00009 0.00011 0.00004 0.00015 2.03056 A1 1.88661 0.00042 0.00199 0.00161 0.00360 1.89021 A2 1.91832 -0.00084 -0.00469 -0.00133 -0.00602 1.91230 A3 1.95496 0.00004 0.00109 -0.00121 -0.00010 1.95485 A4 1.87709 -0.00001 0.00117 -0.00232 -0.00116 1.87593 A5 1.90619 -0.00004 0.00067 0.00196 0.00264 1.90883 A6 1.91871 0.00043 -0.00019 0.00126 0.00108 1.91979 A7 1.91834 -0.00085 -0.00469 -0.00132 -0.00601 1.91233 A8 1.88664 0.00042 0.00199 0.00158 0.00356 1.89021 A9 1.95518 0.00007 0.00106 -0.00103 0.00003 1.95521 A10 1.87706 -0.00001 0.00117 -0.00234 -0.00118 1.87588 A11 1.91856 0.00043 -0.00017 0.00131 0.00115 1.91971 A12 1.90610 -0.00006 0.00068 0.00177 0.00246 1.90856 A13 2.17886 0.00054 -0.00122 0.00378 0.00256 2.18142 A14 2.01512 -0.00043 0.00171 -0.00428 -0.00257 2.01255 A15 2.08920 -0.00011 -0.00050 0.00051 0.00002 2.08921 A16 2.12685 -0.00001 0.00002 -0.00008 -0.00006 2.12680 A17 2.12666 0.00000 0.00000 0.00002 0.00002 2.12668 A18 2.02966 0.00001 -0.00002 0.00007 0.00004 2.02971 A19 2.17893 0.00054 -0.00123 0.00377 0.00254 2.18147 A20 2.01506 -0.00042 0.00172 -0.00426 -0.00253 2.01253 A21 2.08919 -0.00011 -0.00050 0.00049 0.00000 2.08919 A22 2.12682 -0.00001 0.00003 -0.00008 -0.00006 2.12676 A23 2.12668 0.00000 0.00000 0.00002 0.00002 2.12670 A24 2.02967 0.00001 -0.00003 0.00007 0.00004 2.02972 D1 -1.11280 -0.00004 0.00087 0.01068 0.01155 -1.10124 D2 0.93120 -0.00028 0.00079 0.00806 0.00886 0.94006 D3 3.03209 -0.00004 0.00365 0.01066 0.01431 3.04640 D4 3.12638 0.00019 0.00094 0.01328 0.01421 3.14059 D5 -1.11281 -0.00005 0.00087 0.01065 0.01152 -1.10129 D6 0.98808 0.00020 0.00373 0.01325 0.01697 1.00506 D7 0.98805 0.00021 0.00373 0.01344 0.01716 1.00522 D8 3.03205 -0.00003 0.00366 0.01081 0.01447 3.04652 D9 -1.15025 0.00022 0.00652 0.01341 0.01992 -1.13032 D10 2.12396 -0.00032 -0.00543 0.01187 0.00644 2.13040 D11 -1.01245 -0.00042 -0.00793 0.01063 0.00270 -1.00975 D12 -2.06980 0.00021 -0.00177 0.01442 0.01265 -2.05716 D13 1.07697 0.00011 -0.00427 0.01317 0.00891 1.08588 D14 -0.01414 0.00042 -0.00006 0.01351 0.01344 -0.00070 D15 3.13263 0.00032 -0.00256 0.01226 0.00970 -3.14086 D16 2.13619 -0.00035 -0.00461 0.00719 0.00258 2.13877 D17 -1.00184 -0.00043 -0.00684 0.00647 -0.00036 -1.00220 D18 -0.00199 0.00038 0.00077 0.00866 0.00942 0.00743 D19 -3.14002 0.00030 -0.00146 0.00794 0.00648 -3.13353 D20 -2.05746 0.00018 -0.00097 0.00968 0.00871 -2.04875 D21 1.08770 0.00010 -0.00320 0.00897 0.00577 1.09347 D22 -3.13634 -0.00020 -0.00326 -0.00158 -0.00484 -3.14119 D23 0.00122 -0.00012 -0.00316 0.00032 -0.00285 -0.00164 D24 -0.00013 -0.00009 -0.00067 -0.00030 -0.00096 -0.00109 D25 3.13743 -0.00001 -0.00057 0.00160 0.00103 3.13846 D26 -3.13832 -0.00016 -0.00293 -0.00103 -0.00397 3.14090 D27 -0.00086 -0.00009 -0.00282 0.00068 -0.00215 -0.00300 D28 -0.00044 -0.00008 -0.00062 -0.00030 -0.00091 -0.00135 D29 3.13703 -0.00001 -0.00051 0.00141 0.00091 3.13794 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.030764 0.001800 NO RMS Displacement 0.010387 0.001200 NO Predicted change in Energy=-2.734220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494224 0.596649 0.739605 2 6 0 0.544976 -0.554624 0.784279 3 1 0 -0.407569 1.170549 1.658692 4 1 0 -1.495666 0.181059 0.708121 5 1 0 1.546463 -0.139075 0.814745 6 1 0 0.395415 -1.113950 1.704308 7 6 0 -0.276927 1.508450 -0.441724 8 6 0 -1.170474 1.761672 -1.373657 9 1 0 0.695001 1.968968 -0.495187 10 1 0 -0.961434 2.420405 -2.194853 11 1 0 -2.149412 1.318990 -1.355838 12 6 0 0.408696 -1.485557 -0.394290 13 6 0 1.366468 -1.760060 -1.253566 14 1 0 -0.559648 -1.941963 -0.510867 15 1 0 1.213951 -2.432526 -2.076073 16 1 0 2.344172 -1.321824 -1.172021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551567 0.000000 3 H 1.087011 2.155960 0.000000 4 H 1.084709 2.170541 1.751181 0.000000 5 H 2.170562 1.084706 2.499121 3.060785 0.000000 6 H 2.155982 1.087045 2.421942 2.499125 1.751175 7 C 1.508025 2.536707 2.131430 2.137624 2.760037 8 C 2.506087 3.600650 3.182231 2.633987 3.972869 9 H 2.195958 2.833383 2.548005 3.073043 2.623882 10 H 3.486462 4.471610 4.088853 3.705042 4.679548 11 H 2.766281 3.917940 3.484745 2.445853 4.527348 12 C 2.537038 1.508056 3.454841 2.760347 2.137590 13 C 3.604023 2.506140 4.496324 3.975924 2.633989 14 H 2.830638 2.195975 3.797084 2.620932 3.073004 15 H 4.474573 3.486496 5.436907 4.682370 3.705038 16 H 3.923180 2.766371 4.668719 4.531881 2.445909 6 7 8 9 10 6 H 0.000000 7 C 3.454632 0.000000 8 C 4.493894 1.315693 0.000000 9 H 3.798936 1.076838 2.072361 0.000000 10 H 5.434718 2.091333 1.073308 2.415872 0.000000 11 H 4.664744 2.092295 1.074525 3.042018 1.824377 12 C 2.131286 3.071874 3.741314 3.467837 4.513959 13 C 3.179532 3.747398 4.342014 3.864150 4.876622 14 H 2.550441 3.462667 3.851549 4.107283 4.693346 15 H 4.086554 4.519415 4.875466 4.705492 5.319525 16 H 3.480536 3.926060 4.679886 3.742617 5.096812 11 12 13 14 15 11 H 0.000000 12 C 3.915862 0.000000 13 C 4.674657 1.315688 0.000000 14 H 3.724935 1.076841 2.072345 0.000000 15 H 5.089678 2.091311 1.073308 2.415818 0.000000 16 H 5.215360 2.092305 1.074525 3.042017 1.824381 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 0.761353 1.079159 -0.155514 2 6 0 -0.759100 1.078948 0.153651 3 1 0 1.188664 1.999812 0.233583 4 1 0 0.913689 1.077589 -1.229471 5 1 0 -0.911468 1.079498 1.227601 6 1 0 -1.187055 1.998544 -0.237330 7 6 0 1.464657 -0.100766 0.466804 8 6 0 2.159887 -1.000012 -0.195811 9 1 0 1.368086 -0.182712 1.536168 10 1 0 2.640728 -1.821955 0.299356 11 1 0 2.276250 -0.953298 -1.262995 12 6 0 -1.462097 -0.102491 -0.466211 13 6 0 -2.164304 -0.995719 0.197177 14 1 0 -1.359634 -0.190567 -1.534542 15 1 0 -2.645330 -1.818506 -0.296406 16 1 0 -2.286306 -0.943125 1.263458 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6745471 2.2134228 1.7961610 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8871293082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691656876 A.U. after 10 cycles Convg = 0.3837D-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 0.000256258 0.000038062 0.000100565 2 6 -0.000250508 -0.000040496 0.000102772 3 1 -0.000114226 0.000107859 -0.000154898 4 1 -0.000083173 -0.000155569 -0.000001867 5 1 0.000087471 0.000145926 0.000011847 6 1 0.000112707 -0.000100363 -0.000144998 7 6 -0.000027917 0.000113482 -0.000049010 8 6 -0.000003080 0.000121058 0.000168505 9 1 0.000049001 -0.000084444 -0.000071910 10 1 0.000021289 -0.000002571 0.000026664 11 1 -0.000016248 -0.000064247 -0.000034709 12 6 0.000021250 -0.000111773 -0.000035922 13 6 -0.000020306 -0.000083899 0.000144829 14 1 -0.000032250 0.000058173 -0.000057876 15 1 -0.000024114 0.000008145 0.000020774 16 1 0.000023845 0.000050658 -0.000024767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256258 RMS 0.000095821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000179661 RMS 0.000067685 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.02D-05 DEPred=-2.73D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 5.45D-02 DXNew= 6.0934D-01 1.6349D-01 Trust test= 1.10D+00 RLast= 5.45D-02 DXMaxT set to 3.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00233 0.00485 0.00635 0.01708 0.01728 Eigenvalues --- 0.03194 0.03194 0.03204 0.03223 0.04121 Eigenvalues --- 0.04777 0.05420 0.05438 0.09210 0.09763 Eigenvalues --- 0.12753 0.13410 0.15729 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.21771 0.21978 Eigenvalues --- 0.21998 0.22006 0.27412 0.31362 0.31654 Eigenvalues --- 0.35280 0.35372 0.35443 0.36437 0.36522 Eigenvalues --- 0.36631 0.36632 0.36782 0.36800 0.36938 Eigenvalues --- 0.62650 0.62832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.17942649D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12305 -0.11905 -0.00401 Iteration 1 RMS(Cart)= 0.00925267 RMS(Int)= 0.00002889 Iteration 2 RMS(Cart)= 0.00004300 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93204 0.00000 -0.00048 -0.00030 -0.00077 2.93126 R2 2.05415 -0.00008 0.00020 -0.00011 0.00008 2.05423 R3 2.04980 0.00014 -0.00011 0.00039 0.00027 2.05008 R4 2.84975 0.00002 0.00008 0.00004 0.00012 2.84987 R5 2.04980 0.00014 -0.00011 0.00039 0.00028 2.05007 R6 2.05422 -0.00009 0.00019 -0.00012 0.00007 2.05429 R7 2.84981 0.00001 0.00008 0.00001 0.00009 2.84991 R8 2.48630 -0.00010 -0.00004 -0.00023 -0.00027 2.48603 R9 2.03493 0.00001 0.00004 0.00009 0.00013 2.03506 R10 2.02826 -0.00002 -0.00001 -0.00006 -0.00007 2.02818 R11 2.03056 0.00004 0.00002 0.00012 0.00014 2.03070 R12 2.48629 -0.00010 -0.00004 -0.00022 -0.00026 2.48603 R13 2.03493 0.00001 0.00004 0.00009 0.00013 2.03507 R14 2.02826 -0.00002 -0.00001 -0.00006 -0.00007 2.02818 R15 2.03056 0.00004 0.00002 0.00012 0.00014 2.03070 A1 1.89021 0.00010 0.00040 0.00110 0.00150 1.89171 A2 1.91230 -0.00012 -0.00063 -0.00044 -0.00107 1.91123 A3 1.95485 0.00014 -0.00004 0.00065 0.00061 1.95546 A4 1.87593 0.00002 -0.00017 -0.00033 -0.00050 1.87543 A5 1.90883 -0.00018 0.00031 -0.00159 -0.00128 1.90756 A6 1.91979 0.00003 0.00014 0.00057 0.00070 1.92049 A7 1.91233 -0.00011 -0.00063 -0.00047 -0.00110 1.91124 A8 1.89021 0.00011 0.00039 0.00115 0.00154 1.89175 A9 1.95521 0.00011 -0.00002 0.00050 0.00048 1.95569 A10 1.87588 0.00001 -0.00017 -0.00033 -0.00051 1.87538 A11 1.91971 0.00004 0.00015 0.00059 0.00074 1.92044 A12 1.90856 -0.00017 0.00029 -0.00148 -0.00119 1.90737 A13 2.18142 -0.00003 0.00034 0.00015 0.00050 2.18192 A14 2.01255 0.00002 -0.00036 -0.00024 -0.00059 2.01196 A15 2.08921 0.00001 0.00001 0.00008 0.00010 2.08931 A16 2.12680 -0.00004 -0.00001 -0.00030 -0.00030 2.12649 A17 2.12668 0.00002 0.00000 0.00016 0.00016 2.12684 A18 2.02971 0.00002 0.00001 0.00013 0.00014 2.02985 A19 2.18147 -0.00004 0.00034 0.00013 0.00047 2.18194 A20 2.01253 0.00003 -0.00035 -0.00022 -0.00057 2.01196 A21 2.08919 0.00001 0.00001 0.00009 0.00010 2.08929 A22 2.12676 -0.00004 -0.00001 -0.00028 -0.00029 2.12647 A23 2.12670 0.00002 0.00000 0.00015 0.00016 2.12686 A24 2.02972 0.00002 0.00001 0.00013 0.00014 2.02985 D1 -1.10124 0.00004 0.00140 0.00077 0.00217 -1.09907 D2 0.94006 0.00005 0.00107 0.00077 0.00184 0.94190 D3 3.04640 -0.00001 0.00167 0.00001 0.00168 3.04809 D4 3.14059 0.00003 0.00173 0.00079 0.00251 -3.14008 D5 -1.10129 0.00004 0.00140 0.00078 0.00218 -1.09911 D6 1.00506 -0.00002 0.00200 0.00003 0.00203 1.00708 D7 1.00522 -0.00003 0.00202 -0.00007 0.00196 1.00717 D8 3.04652 -0.00002 0.00169 -0.00007 0.00162 3.04814 D9 -1.13032 -0.00008 0.00230 -0.00083 0.00147 -1.12885 D10 2.13040 0.00002 0.00092 0.01197 0.01289 2.14330 D11 -1.00975 0.00001 0.00052 0.01153 0.01205 -0.99770 D12 -2.05716 0.00012 0.00160 0.01270 0.01430 -2.04285 D13 1.08588 0.00011 0.00120 0.01226 0.01346 1.09933 D14 -0.00070 0.00005 0.00166 0.01169 0.01334 0.01264 D15 -3.14086 0.00004 0.00126 0.01125 0.01250 -3.12836 D16 2.13877 0.00000 0.00043 0.00855 0.00898 2.14774 D17 -1.00220 -0.00001 0.00012 0.00833 0.00845 -0.99375 D18 0.00743 0.00004 0.00114 0.00839 0.00953 0.01696 D19 -3.13353 0.00003 0.00083 0.00817 0.00901 -3.12453 D20 -2.04875 0.00010 0.00109 0.00933 0.01042 -2.03833 D21 1.09347 0.00010 0.00079 0.00911 0.00990 1.10337 D22 -3.14119 -0.00001 -0.00052 -0.00031 -0.00083 3.14117 D23 -0.00164 -0.00006 -0.00028 -0.00198 -0.00226 -0.00389 D24 -0.00109 0.00000 -0.00010 0.00015 0.00005 -0.00104 D25 3.13846 -0.00005 0.00014 -0.00152 -0.00138 3.13708 D26 3.14090 0.00000 -0.00042 0.00001 -0.00040 3.14049 D27 -0.00300 -0.00004 -0.00020 -0.00135 -0.00155 -0.00455 D28 -0.00135 0.00000 -0.00010 0.00024 0.00014 -0.00121 D29 3.13794 -0.00004 0.00012 -0.00113 -0.00101 3.13693 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.029477 0.001800 NO RMS Displacement 0.009242 0.001200 NO Predicted change in Energy=-4.597874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494669 0.595682 0.736754 2 6 0 0.545359 -0.554259 0.782267 3 1 0 -0.409460 1.171609 1.654760 4 1 0 -1.495428 0.177991 0.706374 5 1 0 1.546063 -0.136557 0.814198 6 1 0 0.396647 -1.114970 1.701633 7 6 0 -0.279127 1.507204 -0.445192 8 6 0 -1.177573 1.769937 -1.369552 9 1 0 0.696318 1.959583 -0.505141 10 1 0 -0.969003 2.428625 -2.190853 11 1 0 -2.159751 1.334589 -1.345898 12 6 0 0.411659 -1.485629 -0.396315 13 6 0 1.373125 -1.766874 -1.249049 14 1 0 -0.558614 -1.936685 -0.518195 15 1 0 1.221619 -2.439663 -2.071428 16 1 0 2.352626 -1.333422 -1.162689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551158 0.000000 3 H 1.087054 2.156743 0.000000 4 H 1.084853 2.169506 1.751010 0.000000 5 H 2.169507 1.084852 2.498382 3.059613 0.000000 6 H 2.156795 1.087081 2.424963 2.498446 1.750997 7 C 1.508088 2.536939 2.130589 2.138293 2.760314 8 C 2.506344 3.605649 3.177178 2.635298 3.977647 9 H 2.195673 2.828358 2.551238 3.073367 2.618497 10 H 3.486482 4.475525 4.084350 3.706265 4.683593 11 H 2.766933 3.926124 3.477646 2.447624 4.534682 12 C 2.537151 1.508106 3.455728 2.760532 2.138272 13 C 3.607456 2.506368 4.499377 3.979293 2.635304 14 H 2.826989 2.195691 3.795454 2.617068 3.073336 15 H 4.477148 3.486496 5.439318 4.685151 3.706264 16 H 3.928921 2.766978 4.673577 4.537101 2.447675 6 7 8 9 10 6 H 0.000000 7 C 3.455622 0.000000 8 C 4.498114 1.315551 0.000000 9 H 3.796384 1.076909 2.072351 0.000000 10 H 5.438153 2.090999 1.073268 2.415557 0.000000 11 H 4.671504 2.092322 1.074598 3.042140 1.824485 12 C 2.130492 3.071909 3.751208 3.458665 4.521944 13 C 3.175691 3.754425 4.362294 3.859786 4.896403 14 H 2.552523 3.455982 3.853176 4.093400 4.692774 15 H 4.083060 4.524891 4.895864 4.699209 5.339786 16 H 3.475330 3.938284 4.704884 3.744277 5.122825 11 12 13 14 15 11 H 0.000000 12 C 3.932873 0.000000 13 C 4.702091 1.315549 0.000000 14 H 3.734965 1.076910 2.072341 0.000000 15 H 5.119085 2.090985 1.073269 2.415522 0.000000 16 H 5.245321 2.092331 1.074598 3.042140 1.824487 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 0.760769 1.076883 -0.154345 2 6 0 -0.759568 1.076743 0.153336 3 1 0 1.189503 1.996442 0.235892 4 1 0 0.912967 1.077088 -1.228469 5 1 0 -0.911769 1.078090 1.227457 6 1 0 -1.188727 1.995714 -0.237893 7 6 0 1.463993 -0.103722 0.466924 8 6 0 2.171306 -0.994486 -0.194078 9 1 0 1.356788 -0.193030 1.534756 10 1 0 2.651710 -1.816643 0.301073 11 1 0 2.297494 -0.941070 -1.259904 12 6 0 -1.462638 -0.104682 -0.466592 13 6 0 -2.173619 -0.992223 0.194806 14 1 0 -1.352391 -0.197256 -1.533837 15 1 0 -2.654196 -1.814795 -0.299488 16 1 0 -2.302822 -0.935617 1.260106 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7035842 2.2012188 1.7904657 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8128763874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691663138 A.U. after 9 cycles Convg = 0.6872D-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 -0.000115020 -0.000077198 0.000166126 2 6 0.000114123 0.000067856 0.000187856 3 1 0.000004726 -0.000045250 -0.000077831 4 1 -0.000086731 0.000033611 -0.000071938 5 1 0.000094021 -0.000039102 -0.000060839 6 1 -0.000009167 0.000056457 -0.000081473 7 6 0.000185614 -0.000024433 0.000047584 8 6 -0.000109080 -0.000004012 -0.000016508 9 1 -0.000023630 -0.000038897 -0.000064664 10 1 -0.000012595 0.000037330 0.000009470 11 1 0.000014370 0.000002261 -0.000005683 12 6 -0.000193603 0.000028814 0.000037077 13 6 0.000107273 0.000010988 -0.000016107 14 1 0.000032542 0.000027338 -0.000054993 15 1 0.000010506 -0.000031439 0.000006489 16 1 -0.000013349 -0.000004325 -0.000004567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193603 RMS 0.000073745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000111554 RMS 0.000048384 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.26D-06 DEPred=-4.60D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 4.03D-02 DXNew= 6.0934D-01 1.2084D-01 Trust test= 1.36D+00 RLast= 4.03D-02 DXMaxT set to 3.62D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00167 0.00309 0.00635 0.01709 0.01725 Eigenvalues --- 0.03171 0.03194 0.03195 0.03294 0.04117 Eigenvalues --- 0.04695 0.05417 0.05542 0.09217 0.09667 Eigenvalues --- 0.12757 0.15479 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16990 0.21954 0.22000 Eigenvalues --- 0.22367 0.24207 0.27899 0.31362 0.31574 Eigenvalues --- 0.35372 0.35397 0.35444 0.36522 0.36540 Eigenvalues --- 0.36632 0.36682 0.36800 0.36827 0.37917 Eigenvalues --- 0.62832 0.63888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.24553635D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52507 -0.44638 -0.05193 -0.02677 Iteration 1 RMS(Cart)= 0.01279835 RMS(Int)= 0.00006636 Iteration 2 RMS(Cart)= 0.00009539 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93126 0.00001 -0.00079 -0.00022 -0.00101 2.93025 R2 2.05423 -0.00009 0.00024 -0.00026 -0.00002 2.05421 R3 2.05008 0.00007 0.00007 0.00018 0.00025 2.05033 R4 2.84987 0.00001 0.00001 0.00017 0.00018 2.85006 R5 2.05007 0.00007 0.00007 0.00019 0.00026 2.05033 R6 2.05429 -0.00010 0.00023 -0.00030 -0.00006 2.05422 R7 2.84991 0.00001 0.00000 0.00016 0.00016 2.85007 R8 2.48603 0.00009 -0.00019 0.00021 0.00002 2.48605 R9 2.03506 -0.00003 0.00014 -0.00014 0.00001 2.03507 R10 2.02818 0.00001 -0.00005 0.00005 0.00000 2.02818 R11 2.03070 -0.00001 0.00007 -0.00005 0.00002 2.03072 R12 2.48603 0.00009 -0.00019 0.00021 0.00003 2.48605 R13 2.03507 -0.00003 0.00014 -0.00014 0.00000 2.03507 R14 2.02818 0.00001 -0.00005 0.00005 0.00000 2.02819 R15 2.03070 -0.00001 0.00007 -0.00005 0.00002 2.03072 A1 1.89171 -0.00004 0.00075 -0.00015 0.00060 1.89231 A2 1.91123 0.00011 -0.00029 0.00064 0.00036 1.91159 A3 1.95546 -0.00003 0.00014 -0.00026 -0.00013 1.95534 A4 1.87543 0.00001 -0.00054 0.00035 -0.00019 1.87524 A5 1.90756 0.00003 -0.00057 0.00035 -0.00022 1.90733 A6 1.92049 -0.00007 0.00049 -0.00090 -0.00041 1.92008 A7 1.91124 0.00011 -0.00030 0.00064 0.00034 1.91158 A8 1.89175 -0.00004 0.00077 -0.00019 0.00058 1.89233 A9 1.95569 -0.00005 0.00009 -0.00039 -0.00031 1.95539 A10 1.87538 0.00000 -0.00055 0.00038 -0.00016 1.87522 A11 1.92044 -0.00007 0.00050 -0.00086 -0.00036 1.92008 A12 1.90737 0.00004 -0.00054 0.00046 -0.00008 1.90729 A13 2.18192 -0.00010 0.00066 -0.00053 0.00013 2.18205 A14 2.01196 0.00009 -0.00079 0.00062 -0.00017 2.01179 A15 2.08931 0.00001 0.00013 -0.00009 0.00004 2.08935 A16 2.12649 0.00000 -0.00017 0.00004 -0.00013 2.12636 A17 2.12684 0.00000 0.00009 0.00001 0.00009 2.12693 A18 2.02985 0.00000 0.00008 -0.00004 0.00004 2.02989 A19 2.18194 -0.00010 0.00064 -0.00054 0.00011 2.18204 A20 2.01196 0.00009 -0.00077 0.00062 -0.00015 2.01180 A21 2.08929 0.00001 0.00013 -0.00009 0.00005 2.08934 A22 2.12647 0.00000 -0.00016 0.00005 -0.00011 2.12636 A23 2.12686 0.00000 0.00008 -0.00001 0.00008 2.12694 A24 2.02985 0.00000 0.00008 -0.00004 0.00004 2.02989 D1 -1.09907 -0.00001 0.00191 0.00505 0.00696 -1.09211 D2 0.94190 0.00004 0.00154 0.00576 0.00729 0.94919 D3 3.04809 0.00004 0.00143 0.00596 0.00739 3.05547 D4 -3.14008 -0.00005 0.00229 0.00436 0.00665 -3.13343 D5 -1.09911 -0.00001 0.00191 0.00506 0.00697 -1.09214 D6 1.00708 -0.00001 0.00180 0.00527 0.00707 1.01415 D7 1.00717 -0.00001 0.00178 0.00522 0.00700 1.01418 D8 3.04814 0.00003 0.00141 0.00593 0.00733 3.05547 D9 -1.12885 0.00003 0.00130 0.00613 0.00743 -1.12142 D10 2.14330 0.00008 0.00814 0.00842 0.01656 2.15986 D11 -0.99770 0.00006 0.00781 0.00678 0.01459 -0.98311 D12 -2.04285 0.00003 0.00879 0.00830 0.01709 -2.02577 D13 1.09933 0.00002 0.00845 0.00666 0.01511 1.11444 D14 0.01264 0.00001 0.00807 0.00841 0.01648 0.02912 D15 -3.12836 0.00000 0.00774 0.00677 0.01451 -3.11385 D16 2.14774 0.00007 0.00565 0.00627 0.01192 2.15966 D17 -0.99375 0.00006 0.00550 0.00499 0.01049 -0.98326 D18 0.01696 0.00001 0.00562 0.00632 0.01195 0.02891 D19 -3.12453 0.00000 0.00547 0.00504 0.01052 -3.11401 D20 -2.03833 0.00002 0.00631 0.00609 0.01240 -2.02593 D21 1.10337 0.00001 0.00616 0.00481 0.01097 1.11433 D22 3.14117 -0.00004 -0.00029 -0.00272 -0.00302 3.13816 D23 -0.00389 -0.00001 -0.00091 -0.00117 -0.00207 -0.00597 D24 -0.00104 -0.00003 0.00006 -0.00101 -0.00096 -0.00200 D25 3.13708 0.00000 -0.00055 0.00054 -0.00001 3.13706 D26 3.14049 -0.00003 -0.00006 -0.00221 -0.00226 3.13823 D27 -0.00455 -0.00001 -0.00053 -0.00086 -0.00140 -0.00595 D28 -0.00121 -0.00002 0.00010 -0.00087 -0.00077 -0.00198 D29 3.13693 0.00000 -0.00038 0.00047 0.00009 3.13702 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.036419 0.001800 NO RMS Displacement 0.012774 0.001200 NO Predicted change in Energy=-2.968940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494445 0.595190 0.734238 2 6 0 0.545025 -0.554493 0.780732 3 1 0 -0.407509 1.174139 1.650165 4 1 0 -1.495639 0.177982 0.706977 5 1 0 1.545922 -0.137195 0.816335 6 1 0 0.393864 -1.117395 1.698319 7 6 0 -0.281190 1.503146 -0.450988 8 6 0 -1.187156 1.777419 -1.364609 9 1 0 0.698847 1.943861 -0.521954 10 1 0 -0.980453 2.434983 -2.187282 11 1 0 -2.174161 1.353861 -1.329899 12 6 0 0.414742 -1.483227 -0.400419 13 6 0 1.382240 -1.772716 -1.243538 14 1 0 -0.558134 -1.925866 -0.532021 15 1 0 1.233251 -2.444691 -2.067042 16 1 0 2.364588 -1.347837 -1.147341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550622 0.000000 3 H 1.087043 2.156710 0.000000 4 H 1.084986 2.169394 1.750988 0.000000 5 H 2.169384 1.084988 2.496149 3.059803 0.000000 6 H 2.156732 1.087049 2.428095 2.496194 1.750978 7 C 1.508185 2.536462 2.130504 2.138183 2.763181 8 C 2.506526 3.611198 3.171854 2.635305 3.986475 9 H 2.195650 2.821777 2.556286 3.073169 2.615215 10 H 3.486592 4.480307 4.079705 3.706239 4.692588 11 H 2.767253 3.935804 3.469026 2.447846 4.546272 12 C 2.536510 1.508191 3.455804 2.763241 2.138191 13 C 3.611166 2.506525 4.501185 3.986467 2.635298 14 H 2.821913 2.195666 3.794029 2.615380 3.073184 15 H 4.480288 3.486592 5.441107 4.692594 3.706233 16 H 3.935703 2.767250 4.676635 4.546204 2.447833 6 7 8 9 10 6 H 0.000000 7 C 3.455786 0.000000 8 C 4.501233 1.315562 0.000000 9 H 3.793932 1.076912 2.072384 0.000000 10 H 5.441142 2.090934 1.073269 2.415484 0.000000 11 H 4.676748 2.092393 1.074609 3.042211 1.824519 12 C 2.130486 3.066807 3.758664 3.440991 4.526789 13 C 3.171885 3.758511 4.384052 3.847162 4.917083 14 H 2.556237 3.441132 3.847492 4.068771 4.683508 15 H 4.079734 4.526652 4.917112 4.683191 5.359679 16 H 3.469097 3.951348 4.735960 3.741802 5.155628 11 12 13 14 15 11 H 0.000000 12 C 3.951636 0.000000 13 C 4.736130 1.315563 0.000000 14 H 3.742294 1.076911 2.072381 0.000000 15 H 5.155854 2.090933 1.073270 2.415477 0.000000 16 H 5.285144 2.092396 1.074609 3.042210 1.824518 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 -0.760433 1.075175 0.151114 2 6 0 0.760441 1.075164 -0.151163 3 1 0 -1.189229 1.992512 -0.244219 4 1 0 -0.916778 1.079383 1.224769 5 1 0 0.916769 1.079304 -1.224822 6 1 0 1.189259 1.992536 0.244082 7 6 0 -1.460277 -0.108824 -0.467745 8 6 0 -2.183658 -0.987699 0.191803 9 1 0 -1.337460 -0.210248 -1.532812 10 1 0 -2.662784 -1.811338 -0.302125 11 1 0 -2.325696 -0.922113 1.254963 12 6 0 1.460358 -0.108759 0.467772 13 6 0 2.183581 -0.987768 -0.191770 14 1 0 1.337701 -0.210039 1.532871 15 1 0 2.662717 -1.811380 0.302193 16 1 0 2.325433 -0.922357 -1.254966 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7355432 2.1900641 1.7853828 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7615686616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691666378 A.U. after 13 cycles Convg = 0.2158D-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 -0.000248546 -0.000042754 0.000072025 2 6 0.000246830 0.000030454 0.000099349 3 1 0.000041137 -0.000053182 -0.000043256 4 1 -0.000008935 0.000051825 -0.000048650 5 1 0.000011410 -0.000052991 -0.000049344 6 1 -0.000039498 0.000057133 -0.000047846 7 6 0.000195224 0.000089908 0.000112857 8 6 -0.000109467 0.000005280 -0.000005991 9 1 -0.000046356 -0.000010086 -0.000063130 10 1 0.000000440 -0.000018635 -0.000028015 11 1 0.000015295 0.000003345 -0.000004721 12 6 -0.000203106 -0.000077538 0.000096518 13 6 0.000108098 -0.000003668 -0.000000631 14 1 0.000049875 0.000008916 -0.000057974 15 1 0.000002441 0.000016252 -0.000026559 16 1 -0.000014840 -0.000004260 -0.000004633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248546 RMS 0.000081468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000135526 RMS 0.000048798 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.24D-06 DEPred=-2.97D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 5.24D-02 DXNew= 6.0934D-01 1.5734D-01 Trust test= 1.09D+00 RLast= 5.24D-02 DXMaxT set to 3.62D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00152 0.00297 0.00636 0.01709 0.01786 Eigenvalues --- 0.03192 0.03194 0.03199 0.03398 0.04118 Eigenvalues --- 0.04844 0.05415 0.05494 0.09217 0.09762 Eigenvalues --- 0.12756 0.15276 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16739 0.21958 0.22000 Eigenvalues --- 0.22851 0.23620 0.28412 0.31362 0.31589 Eigenvalues --- 0.35372 0.35442 0.35562 0.36522 0.36590 Eigenvalues --- 0.36632 0.36672 0.36749 0.36800 0.36894 Eigenvalues --- 0.62832 0.64051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.34689409D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21882 -0.20747 -0.12982 0.10619 0.01228 Iteration 1 RMS(Cart)= 0.00335159 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93025 0.00013 0.00026 -0.00003 0.00023 2.93048 R2 2.05421 -0.00006 -0.00022 0.00009 -0.00013 2.05408 R3 2.05033 -0.00001 0.00017 -0.00023 -0.00006 2.05027 R4 2.85006 0.00004 0.00000 0.00024 0.00024 2.85030 R5 2.05033 -0.00001 0.00017 -0.00023 -0.00006 2.05027 R6 2.05422 -0.00006 -0.00022 0.00008 -0.00015 2.05408 R7 2.85007 0.00004 -0.00001 0.00023 0.00022 2.85029 R8 2.48605 0.00009 0.00005 0.00011 0.00016 2.48621 R9 2.03507 -0.00004 -0.00005 -0.00007 -0.00013 2.03494 R10 2.02818 0.00001 0.00001 0.00002 0.00003 2.02821 R11 2.03072 -0.00002 0.00000 -0.00003 -0.00004 2.03068 R12 2.48605 0.00009 0.00005 0.00011 0.00016 2.48621 R13 2.03507 -0.00004 -0.00005 -0.00007 -0.00012 2.03494 R14 2.02819 0.00001 0.00001 0.00002 0.00003 2.02821 R15 2.03072 -0.00002 0.00000 -0.00003 -0.00004 2.03068 A1 1.89231 -0.00007 -0.00013 -0.00025 -0.00038 1.89193 A2 1.91159 0.00006 0.00044 -0.00010 0.00034 1.91193 A3 1.95534 0.00004 0.00007 0.00013 0.00020 1.95554 A4 1.87524 0.00002 0.00018 0.00004 0.00022 1.87546 A5 1.90733 0.00001 -0.00033 0.00040 0.00007 1.90740 A6 1.92008 -0.00007 -0.00022 -0.00022 -0.00044 1.91964 A7 1.91158 0.00006 0.00043 -0.00008 0.00035 1.91192 A8 1.89233 -0.00007 -0.00013 -0.00027 -0.00041 1.89193 A9 1.95539 0.00003 0.00001 0.00011 0.00012 1.95551 A10 1.87522 0.00002 0.00018 0.00006 0.00024 1.87546 A11 1.92008 -0.00007 -0.00022 -0.00022 -0.00044 1.91965 A12 1.90729 0.00002 -0.00027 0.00040 0.00013 1.90743 A13 2.18205 -0.00014 -0.00036 -0.00022 -0.00058 2.18147 A14 2.01179 0.00013 0.00039 0.00029 0.00068 2.01247 A15 2.08935 0.00001 -0.00003 -0.00007 -0.00010 2.08925 A16 2.12636 0.00001 -0.00002 0.00011 0.00009 2.12645 A17 2.12693 -0.00001 0.00002 -0.00005 -0.00003 2.12690 A18 2.02989 -0.00001 0.00000 -0.00006 -0.00006 2.02983 A19 2.18204 -0.00013 -0.00036 -0.00022 -0.00058 2.18146 A20 2.01180 0.00013 0.00039 0.00028 0.00067 2.01247 A21 2.08934 0.00001 -0.00002 -0.00006 -0.00009 2.08925 A22 2.12636 0.00001 -0.00002 0.00011 0.00009 2.12645 A23 2.12694 -0.00001 0.00002 -0.00005 -0.00003 2.12690 A24 2.02989 -0.00001 0.00000 -0.00006 -0.00006 2.02983 D1 -1.09211 -0.00001 0.00024 0.00085 0.00109 -1.09102 D2 0.94919 0.00001 0.00062 0.00072 0.00135 0.95053 D3 3.05547 0.00001 0.00021 0.00111 0.00132 3.05679 D4 -3.13343 -0.00002 -0.00013 0.00100 0.00086 -3.13257 D5 -1.09214 -0.00001 0.00025 0.00087 0.00112 -1.09102 D6 1.01415 -0.00001 -0.00017 0.00126 0.00109 1.01525 D7 1.01418 -0.00001 -0.00021 0.00126 0.00105 1.01523 D8 3.05547 0.00001 0.00018 0.00113 0.00131 3.05678 D9 -1.12142 0.00001 -0.00024 0.00152 0.00128 -1.12014 D10 2.15986 0.00003 0.00261 0.00086 0.00347 2.16333 D11 -0.98311 0.00005 0.00243 0.00191 0.00434 -0.97878 D12 -2.02577 -0.00002 0.00227 0.00090 0.00317 -2.02259 D13 1.11444 0.00000 0.00209 0.00195 0.00404 1.11848 D14 0.02912 -0.00002 0.00216 0.00106 0.00322 0.03234 D15 -3.11385 0.00000 0.00198 0.00210 0.00408 -3.10977 D16 2.15966 0.00004 0.00207 0.00078 0.00284 2.16250 D17 -0.98326 0.00005 0.00193 0.00178 0.00371 -0.97955 D18 0.02891 -0.00002 0.00166 0.00096 0.00262 0.03153 D19 -3.11401 0.00000 0.00153 0.00196 0.00349 -3.11052 D20 -2.02593 -0.00002 0.00173 0.00078 0.00250 -2.02343 D21 1.11433 0.00000 0.00159 0.00177 0.00337 1.11770 D22 3.13816 0.00004 -0.00033 0.00131 0.00098 3.13914 D23 -0.00597 0.00001 -0.00037 0.00044 0.00007 -0.00590 D24 -0.00200 0.00002 -0.00014 0.00022 0.00008 -0.00192 D25 3.13706 -0.00001 -0.00018 -0.00065 -0.00083 3.13624 D26 3.13823 0.00003 -0.00024 0.00122 0.00098 3.13921 D27 -0.00595 0.00001 -0.00028 0.00046 0.00018 -0.00577 D28 -0.00198 0.00001 -0.00010 0.00018 0.00008 -0.00191 D29 3.13702 -0.00001 -0.00014 -0.00058 -0.00072 3.13631 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008917 0.001800 NO RMS Displacement 0.003351 0.001200 NO Predicted change in Energy=-4.757484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494360 0.595275 0.733648 2 6 0 0.544960 -0.554698 0.780292 3 1 0 -0.406614 1.174382 1.649317 4 1 0 -1.495760 0.178616 0.706781 5 1 0 1.546035 -0.137955 0.816383 6 1 0 0.392849 -1.117628 1.697615 7 6 0 -0.281593 1.502857 -0.452112 8 6 0 -1.189707 1.779389 -1.363033 9 1 0 0.699501 1.940463 -0.526633 10 1 0 -0.983668 2.435693 -2.186896 11 1 0 -2.177662 1.358365 -1.325228 12 6 0 0.415300 -1.483138 -0.401307 13 6 0 1.384651 -1.774416 -1.241805 14 1 0 -0.558224 -1.923164 -0.536303 15 1 0 1.236488 -2.445231 -2.066422 16 1 0 2.367593 -1.351649 -1.142622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550741 0.000000 3 H 1.086975 2.156482 0.000000 4 H 1.084955 2.169721 1.751047 0.000000 5 H 2.169719 1.084956 2.495766 3.060187 0.000000 6 H 2.156480 1.086972 2.427918 2.495765 1.751047 7 C 1.508311 2.536837 2.130617 2.137954 2.764338 8 C 2.506334 3.612600 3.170729 2.634439 3.988778 9 H 2.196166 2.820951 2.558344 3.073204 2.615365 10 H 3.486566 4.481445 4.079268 3.705402 4.694971 11 H 2.766728 3.937727 3.466753 2.446601 4.548779 12 C 2.536810 1.508307 3.455867 2.764315 2.137955 13 C 3.612275 2.506326 4.501403 3.988494 2.634424 14 H 2.821239 2.196164 3.794036 2.615666 3.073213 15 H 4.481172 3.486561 5.441333 4.694721 3.705389 16 H 3.937216 2.766717 4.676748 4.548350 2.446571 6 7 8 9 10 6 H 0.000000 7 C 3.455884 0.000000 8 C 4.501639 1.315644 0.000000 9 H 3.793841 1.076846 2.072346 0.000000 10 H 5.441536 2.091069 1.073284 2.415530 0.000000 11 H 4.677141 2.092436 1.074591 3.042147 1.824481 12 C 2.130628 3.066661 3.760990 3.437662 4.527989 13 C 3.170998 3.760386 4.389937 3.844636 4.922108 14 H 2.558088 3.438202 3.845926 4.063198 4.680288 15 H 4.079489 4.527468 4.922255 4.679061 5.363490 16 H 3.467178 3.955147 4.744087 3.741654 5.163857 11 12 13 14 15 11 H 0.000000 12 C 3.956163 0.000000 13 C 4.744613 1.315645 0.000000 14 H 3.743449 1.076845 2.072347 0.000000 15 H 5.164604 2.091072 1.073284 2.415536 0.000000 16 H 5.294984 2.092435 1.074590 3.042147 1.824480 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 -0.760539 1.074614 0.150313 2 6 0 0.760744 1.074637 -0.150513 3 1 0 -1.188703 1.991650 -0.246217 4 1 0 -0.918281 1.079348 1.223729 5 1 0 0.918483 1.079132 -1.223932 6 1 0 1.188838 1.991793 0.245805 7 6 0 -1.459916 -0.109929 -0.468340 8 6 0 -2.186831 -0.985899 0.191350 9 1 0 -1.333162 -0.215088 -1.532516 10 1 0 -2.664913 -1.810740 -0.301614 11 1 0 -2.332269 -0.917046 1.253825 12 6 0 1.460170 -0.109729 0.468414 13 6 0 2.186405 -0.986311 -0.191213 14 1 0 1.334021 -0.214237 1.532726 15 1 0 2.664512 -1.811030 0.301930 16 1 0 2.331276 -0.918074 -1.253805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7440507 2.1866752 1.7838640 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7372833643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691666976 A.U. after 9 cycles Convg = 0.2598D-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 -0.000078925 0.000017008 0.000007625 2 6 0.000077306 -0.000016177 0.000012480 3 1 0.000014565 -0.000017191 -0.000001727 4 1 -0.000002653 0.000013041 -0.000009522 5 1 0.000002382 -0.000012251 -0.000010085 6 1 -0.000013160 0.000016236 -0.000003163 7 6 0.000059514 -0.000013101 0.000002665 8 6 -0.000006759 -0.000034743 -0.000011444 9 1 -0.000016033 0.000012952 -0.000001487 10 1 -0.000005962 0.000009738 0.000006511 11 1 -0.000005030 0.000012521 0.000007293 12 6 -0.000057887 0.000012490 -0.000002303 13 6 0.000008714 0.000029091 -0.000007945 14 1 0.000014768 -0.000010099 -0.000002206 15 1 0.000005201 -0.000009000 0.000006736 16 1 0.000003958 -0.000010514 0.000006571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078925 RMS 0.000023066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000042460 RMS 0.000012942 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.98D-07 DEPred=-4.76D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.27D-02 DXMaxT set to 3.62D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00156 0.00301 0.00634 0.01708 0.01881 Eigenvalues --- 0.03193 0.03194 0.03207 0.03721 0.04117 Eigenvalues --- 0.04903 0.05415 0.05420 0.09218 0.09916 Eigenvalues --- 0.12757 0.14222 0.15532 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16062 0.20260 0.21963 Eigenvalues --- 0.22000 0.23318 0.27492 0.31362 0.31725 Eigenvalues --- 0.35277 0.35372 0.35442 0.36366 0.36522 Eigenvalues --- 0.36632 0.36670 0.36800 0.36802 0.37112 Eigenvalues --- 0.62832 0.63376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.12118965D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98396 0.10448 -0.17839 0.07342 0.01654 Iteration 1 RMS(Cart)= 0.00044346 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93048 0.00003 0.00004 0.00010 0.00014 2.93061 R2 2.05408 -0.00001 -0.00003 0.00000 -0.00003 2.05405 R3 2.05027 0.00000 0.00001 -0.00003 -0.00002 2.05025 R4 2.85030 -0.00001 -0.00001 0.00002 0.00001 2.85030 R5 2.05027 0.00000 0.00001 -0.00004 -0.00002 2.05025 R6 2.05408 -0.00001 -0.00003 0.00000 -0.00003 2.05405 R7 2.85029 -0.00001 -0.00001 0.00002 0.00001 2.85029 R8 2.48621 0.00001 0.00003 -0.00001 0.00002 2.48623 R9 2.03494 -0.00001 -0.00001 -0.00002 -0.00004 2.03491 R10 2.02821 0.00000 0.00001 -0.00001 0.00000 2.02821 R11 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 R12 2.48621 0.00001 0.00003 -0.00001 0.00002 2.48623 R13 2.03494 -0.00001 -0.00001 -0.00002 -0.00003 2.03491 R14 2.02821 0.00000 0.00001 -0.00001 0.00000 2.02821 R15 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 A1 1.89193 -0.00002 -0.00013 -0.00003 -0.00017 1.89176 A2 1.91193 0.00002 0.00022 -0.00013 0.00009 1.91202 A3 1.95554 -0.00001 -0.00007 0.00007 0.00000 1.95554 A4 1.87546 0.00000 0.00004 0.00004 0.00009 1.87554 A5 1.90740 0.00002 0.00005 0.00002 0.00007 1.90748 A6 1.91964 -0.00001 -0.00011 0.00003 -0.00008 1.91956 A7 1.91192 0.00002 0.00022 -0.00012 0.00010 1.91202 A8 1.89193 -0.00002 -0.00014 -0.00003 -0.00017 1.89176 A9 1.95551 -0.00001 -0.00007 0.00007 0.00000 1.95551 A10 1.87546 0.00000 0.00005 0.00004 0.00009 1.87555 A11 1.91965 -0.00001 -0.00011 0.00003 -0.00008 1.91957 A12 1.90743 0.00001 0.00006 0.00001 0.00007 1.90749 A13 2.18147 -0.00004 -0.00007 -0.00017 -0.00024 2.18123 A14 2.01247 0.00003 0.00007 0.00016 0.00023 2.01270 A15 2.08925 0.00001 0.00000 0.00001 0.00001 2.08926 A16 2.12645 0.00000 0.00002 0.00000 0.00002 2.12647 A17 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A18 2.02983 0.00000 -0.00001 -0.00001 -0.00002 2.02981 A19 2.18146 -0.00004 -0.00007 -0.00017 -0.00023 2.18123 A20 2.01247 0.00003 0.00007 0.00016 0.00022 2.01269 A21 2.08925 0.00001 0.00000 0.00001 0.00001 2.08926 A22 2.12645 0.00000 0.00002 0.00000 0.00002 2.12647 A23 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A24 2.02983 0.00000 -0.00001 -0.00001 -0.00002 2.02981 D1 -1.09102 0.00000 0.00021 -0.00028 -0.00006 -1.09108 D2 0.95053 0.00000 0.00031 -0.00031 0.00000 0.95053 D3 3.05679 0.00000 0.00024 -0.00028 -0.00003 3.05676 D4 -3.13257 -0.00001 0.00011 -0.00024 -0.00012 -3.13269 D5 -1.09102 0.00000 0.00021 -0.00027 -0.00006 -1.09108 D6 1.01525 0.00000 0.00015 -0.00024 -0.00009 1.01515 D7 1.01523 0.00000 0.00014 -0.00023 -0.00009 1.01514 D8 3.05678 0.00000 0.00024 -0.00027 -0.00002 3.05676 D9 -1.12014 0.00001 0.00017 -0.00023 -0.00006 -1.12020 D10 2.16333 0.00001 0.00014 0.00007 0.00021 2.16355 D11 -0.97878 0.00000 0.00009 -0.00022 -0.00012 -0.97890 D12 -2.02259 0.00000 -0.00004 0.00008 0.00005 -2.02254 D13 1.11848 -0.00001 -0.00009 -0.00020 -0.00029 1.11819 D14 0.03234 0.00000 -0.00002 0.00017 0.00015 0.03250 D15 -3.10977 -0.00001 -0.00007 -0.00012 -0.00019 -3.10995 D16 2.16250 0.00001 0.00016 0.00032 0.00048 2.16298 D17 -0.97955 0.00001 0.00011 0.00003 0.00014 -0.97941 D18 0.03153 0.00000 0.00000 0.00040 0.00041 0.03194 D19 -3.11052 -0.00001 -0.00004 0.00011 0.00007 -3.11045 D20 -2.02343 0.00000 -0.00003 0.00033 0.00031 -2.02313 D21 1.11770 -0.00001 -0.00007 0.00004 -0.00003 1.11767 D22 3.13914 -0.00002 -0.00013 -0.00027 -0.00040 3.13874 D23 -0.00590 0.00001 0.00007 0.00010 0.00017 -0.00573 D24 -0.00192 -0.00001 -0.00007 0.00003 -0.00005 -0.00196 D25 3.13624 0.00002 0.00012 0.00040 0.00052 3.13675 D26 3.13921 -0.00001 -0.00011 -0.00028 -0.00039 3.13882 D27 -0.00577 0.00001 0.00005 0.00007 0.00012 -0.00565 D28 -0.00191 -0.00001 -0.00007 0.00003 -0.00004 -0.00195 D29 3.13631 0.00002 0.00010 0.00037 0.00047 3.13677 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001303 0.001800 YES RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-5.332417D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.085 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5083 -DE/DX = 0.0 ! ! R5 R(2,5) 1.085 -DE/DX = 0.0 ! ! R6 R(2,6) 1.087 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3156 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0733 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3156 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3996 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5454 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.044 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4558 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.2863 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.9873 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.5452 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.3996 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.0425 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.4561 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.9876 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.2876 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.989 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.3058 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.7052 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8365 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8626 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3006 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.9886 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.306 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7053 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8366 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8625 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3006 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -62.5108 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 54.4614 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 175.1413 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -179.4828 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -62.5106 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 58.1693 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 58.1685 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 175.1407 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -64.1794 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 123.9499 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -56.0798 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -115.8861 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 64.0841 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 1.8532 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -178.1766 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 123.9022 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -56.1242 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 1.8065 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -178.2198 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -115.934 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 64.0396 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.8592 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -0.3379 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.1098 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.6931 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.8634 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.3304 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1092 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494360 0.595275 0.733648 2 6 0 0.544960 -0.554698 0.780292 3 1 0 -0.406614 1.174382 1.649317 4 1 0 -1.495760 0.178616 0.706781 5 1 0 1.546035 -0.137955 0.816383 6 1 0 0.392849 -1.117628 1.697615 7 6 0 -0.281593 1.502857 -0.452112 8 6 0 -1.189707 1.779389 -1.363033 9 1 0 0.699501 1.940463 -0.526633 10 1 0 -0.983668 2.435693 -2.186896 11 1 0 -2.177662 1.358365 -1.325228 12 6 0 0.415300 -1.483138 -0.401307 13 6 0 1.384651 -1.774416 -1.241805 14 1 0 -0.558224 -1.923164 -0.536303 15 1 0 1.236488 -2.445231 -2.066422 16 1 0 2.367593 -1.351649 -1.142622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550741 0.000000 3 H 1.086975 2.156482 0.000000 4 H 1.084955 2.169721 1.751047 0.000000 5 H 2.169719 1.084956 2.495766 3.060187 0.000000 6 H 2.156480 1.086972 2.427918 2.495765 1.751047 7 C 1.508311 2.536837 2.130617 2.137954 2.764338 8 C 2.506334 3.612600 3.170729 2.634439 3.988778 9 H 2.196166 2.820951 2.558344 3.073204 2.615365 10 H 3.486566 4.481445 4.079268 3.705402 4.694971 11 H 2.766728 3.937727 3.466753 2.446601 4.548779 12 C 2.536810 1.508307 3.455867 2.764315 2.137955 13 C 3.612275 2.506326 4.501403 3.988494 2.634424 14 H 2.821239 2.196164 3.794036 2.615666 3.073213 15 H 4.481172 3.486561 5.441333 4.694721 3.705389 16 H 3.937216 2.766717 4.676748 4.548350 2.446571 6 7 8 9 10 6 H 0.000000 7 C 3.455884 0.000000 8 C 4.501639 1.315644 0.000000 9 H 3.793841 1.076846 2.072346 0.000000 10 H 5.441536 2.091069 1.073284 2.415530 0.000000 11 H 4.677141 2.092436 1.074591 3.042147 1.824481 12 C 2.130628 3.066661 3.760990 3.437662 4.527989 13 C 3.170998 3.760386 4.389937 3.844636 4.922108 14 H 2.558088 3.438202 3.845926 4.063198 4.680288 15 H 4.079489 4.527468 4.922255 4.679061 5.363490 16 H 3.467178 3.955147 4.744087 3.741654 5.163857 11 12 13 14 15 11 H 0.000000 12 C 3.956163 0.000000 13 C 4.744613 1.315645 0.000000 14 H 3.743449 1.076845 2.072347 0.000000 15 H 5.164604 2.091072 1.073284 2.415536 0.000000 16 H 5.294984 2.092435 1.074590 3.042147 1.824480 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 -0.760539 1.074614 0.150313 2 6 0 0.760744 1.074637 -0.150513 3 1 0 -1.188703 1.991650 -0.246217 4 1 0 -0.918281 1.079348 1.223729 5 1 0 0.918483 1.079132 -1.223932 6 1 0 1.188838 1.991793 0.245805 7 6 0 -1.459916 -0.109929 -0.468340 8 6 0 -2.186831 -0.985899 0.191350 9 1 0 -1.333162 -0.215088 -1.532516 10 1 0 -2.664913 -1.810740 -0.301614 11 1 0 -2.332269 -0.917046 1.253825 12 6 0 1.460170 -0.109729 0.468414 13 6 0 2.186405 -0.986311 -0.191213 14 1 0 1.334021 -0.214237 1.532726 15 1 0 2.664512 -1.811030 0.301930 16 1 0 2.331276 -0.918074 -1.253805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7440507 2.1866752 1.7838640 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97734 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64664 -0.63627 -0.60000 Alpha occ. eigenvalues -- -0.59900 -0.55354 -0.52381 -0.50000 -0.47372 Alpha occ. eigenvalues -- -0.46621 -0.36011 -0.35783 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33119 0.35710 0.36480 0.37660 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44021 0.50063 0.52806 Alpha virt. eigenvalues -- 0.59282 0.61877 0.84681 0.90488 0.93241 Alpha virt. eigenvalues -- 0.94759 0.94782 1.01701 1.02385 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09197 1.12180 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23015 1.27925 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37253 1.40328 1.40427 1.44113 Alpha virt. eigenvalues -- 1.46238 1.48697 1.62131 1.62821 1.65850 Alpha virt. eigenvalues -- 1.72963 1.76958 1.97844 2.18680 2.25572 Alpha virt. eigenvalues -- 2.49052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458678 0.248422 0.387704 0.391205 -0.041216 -0.045011 2 C 0.248422 5.458653 -0.045010 -0.041213 0.391209 0.387711 3 H 0.387704 -0.045010 0.503802 -0.023229 -0.001294 -0.001409 4 H 0.391205 -0.041213 -0.023229 0.501035 0.002910 -0.001294 5 H -0.041216 0.391209 -0.001294 0.002910 0.501037 -0.023229 6 H -0.045011 0.387711 -0.001409 -0.001294 -0.023229 0.503797 7 C 0.267069 -0.090299 -0.048826 -0.050516 -0.001260 0.003922 8 C -0.078304 0.000847 0.000532 0.001954 0.000080 -0.000049 9 H -0.041292 -0.000405 -0.000153 0.002268 0.001949 -0.000024 10 H 0.002630 -0.000071 -0.000064 0.000056 0.000001 0.000001 11 H -0.001963 0.000001 0.000080 0.002357 0.000004 0.000000 12 C -0.090316 0.267081 0.003922 -0.001259 -0.050516 -0.048820 13 C 0.000845 -0.078309 -0.000049 0.000081 0.001954 0.000535 14 H -0.000402 -0.041289 -0.000024 0.001948 0.002268 -0.000156 15 H -0.000071 0.002630 0.000001 0.000001 0.000056 -0.000064 16 H 0.000001 -0.001963 0.000000 0.000004 0.002357 0.000079 7 8 9 10 11 12 1 C 0.267069 -0.078304 -0.041292 0.002630 -0.001963 -0.090316 2 C -0.090299 0.000847 -0.000405 -0.000071 0.000001 0.267081 3 H -0.048826 0.000532 -0.000153 -0.000064 0.000080 0.003922 4 H -0.050516 0.001954 0.002268 0.000056 0.002357 -0.001259 5 H -0.001260 0.000080 0.001949 0.000001 0.000004 -0.050516 6 H 0.003922 -0.000049 -0.000024 0.000001 0.000000 -0.048820 7 C 5.266681 0.549038 0.398148 -0.051151 -0.055067 0.001764 8 C 0.549038 5.187622 -0.040209 0.396378 0.399974 0.000694 9 H 0.398148 -0.040209 0.461072 -0.002166 0.002328 0.000186 10 H -0.051151 0.396378 -0.002166 0.467180 -0.021815 0.000006 11 H -0.055067 0.399974 0.002328 -0.021815 0.471996 0.000027 12 C 0.001764 0.000694 0.000186 0.000006 0.000027 5.266704 13 C 0.000697 -0.000064 0.000060 0.000004 0.000000 0.549026 14 H 0.000186 0.000059 0.000019 0.000001 0.000028 0.398148 15 H 0.000006 0.000004 0.000001 0.000000 0.000000 -0.051150 16 H 0.000027 0.000000 0.000028 0.000000 0.000000 -0.055067 13 14 15 16 1 C 0.000845 -0.000402 -0.000071 0.000001 2 C -0.078309 -0.041289 0.002630 -0.001963 3 H -0.000049 -0.000024 0.000001 0.000000 4 H 0.000081 0.001948 0.000001 0.000004 5 H 0.001954 0.002268 0.000056 0.002357 6 H 0.000535 -0.000156 -0.000064 0.000079 7 C 0.000697 0.000186 0.000006 0.000027 8 C -0.000064 0.000059 0.000004 0.000000 9 H 0.000060 0.000019 0.000001 0.000028 10 H 0.000004 0.000001 0.000000 0.000000 11 H 0.000000 0.000028 0.000000 0.000000 12 C 0.549026 0.398148 -0.051150 -0.055067 13 C 5.187621 -0.040209 0.396377 0.399974 14 H -0.040209 0.461069 -0.002166 0.002328 15 H 0.396377 -0.002166 0.467177 -0.021815 16 H 0.399974 0.002328 -0.021815 0.471996 Mulliken atomic charges: 1 1 C -0.457979 2 C -0.457995 3 H 0.224020 4 H 0.213692 5 H 0.213690 6 H 0.224012 7 C -0.190418 8 C -0.418557 9 H 0.218189 10 H 0.209011 11 H 0.202051 12 C -0.190429 13 C -0.418542 14 H 0.218193 15 H 0.209013 16 H 0.202050 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020267 2 C -0.020294 7 C 0.027771 8 C -0.007495 12 C 0.027764 13 C -0.007479 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.3800 Z= 0.0000 Tot= 0.3800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7377 YY= -38.3888 ZZ= -36.3685 XY= 0.0000 XZ= -0.6183 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9060 YY= 0.4428 ZZ= 2.4632 XY= 0.0000 XZ= -0.6183 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0062 YYY= 1.2349 ZZZ= 0.0008 XYY= 0.0017 XXY= -8.2155 XXZ= 0.0068 XZZ= 0.0018 YZZ= -0.8689 YYZ= -0.0017 XYZ= -0.3078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1924 YYYY= -250.3250 ZZZZ= -92.9443 XXXY= 0.0076 XXXZ= -8.4358 YYYX= -0.0028 YYYZ= 0.0017 ZZZX= -3.2499 ZZZY= 0.0050 XXYY= -136.6611 XXZZ= -121.0239 YYZZ= -59.6737 XXYZ= 0.0004 YYXZ= 3.8700 ZZXY= -0.0017 N-N= 2.187372833643D+02 E-N=-9.757254640502D+02 KE= 2.312792974905D+02 1|1|UNPC-CHWS-267|FOpt|RHF|3-21G|C6H10|LKR09|08-Dec-2011|0||# opt hf/3 -21g geom=connectivity||Gauche 2 optimisation||0,1|C,-0.4943596667,0.5 952746173,0.7336484535|C,0.5449596223,-0.5546982892,0.7802923039|H,-0. 4066135942,1.1743823878,1.6493168344|H,-1.4957596008,0.1786161192,0.70 67805268|H,1.5460353687,-0.1379550249,0.8163829046|H,0.3928489405,-1.1 176279334,1.6976145082|C,-0.2815927218,1.5028568423,-0.4521117625|C,-1 .1897068665,1.7793888157,-1.3630333591|H,0.6995008036,1.9404627848,-0. 5266330409|H,-0.9836677382,2.4356933768,-2.1868962748|H,-2.1776616698, 1.3583651252,-1.3252280109|C,0.4153000287,-1.483138489,-0.4013070187|C ,1.3846509692,-1.7744160158,-1.2418051867|H,-0.5582243463,-1.923163738 2,-0.5363030261|H,1.236488293,-2.4452310333,-2.0664221897|H,2.36759294 84,-1.3516488553,-1.142621622||Version=IA32W-G09RevB.01|State=1-A|HF=- 231.691667|RMSD=2.598e-009|RMSF=2.307e-005|Dipole=-0.0052425,0.0012698 ,0.1494107|Quadrupole=1.1811123,-1.5102588,0.3291466,1.5424509,0.01552 4,0.0697942|PG=C01 [X(C6H10)]||@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 14:43:01 2011.