Entering Link 1 = C:\G09W\l1.exe PID= 208. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\1_5_Hexadiene\APP_4_OPT_SL2010.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.30932 0.70514 0.20411 C -0.24419 0.17871 1.54131 C -1.78003 0.29188 1.54131 C -2.54101 -0.81476 1.72248 C 2.4968 0.64818 1.43166 C 1.84872 0.68452 0.24202 H -0.03615 0.08268 -0.5947 H 0.03794 -0.84593 1.66547 H -2.2463 1.24426 1.39827 H -3.60812 -0.73613 1.72248 H 3.56638 0.63385 1.45799 H 2.4066 0.69889 -0.67092 H 1.93892 0.63381 2.34459 H -2.07474 -1.76714 1.86552 H 0.1562 0.75896 2.34623 H -0.0302 1.70768 0.04749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,15) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,15) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,14) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,13) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 176.05 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -63.95 estimate D2E/DX2 ! ! D3 D(6,1,2,15) 56.05 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -63.95 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 56.05 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 176.05 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 56.05 estimate D2E/DX2 ! ! D8 D(16,1,2,8) 176.05 estimate D2E/DX2 ! ! D9 D(16,1,2,15) -63.95 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -20.22 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 159.78 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -140.22 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 39.78 estimate D2E/DX2 ! ! D14 D(16,1,6,5) 99.78 estimate D2E/DX2 ! ! D15 D(16,1,6,12) -80.22 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 121.81 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -58.19 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 1.81 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -178.19 estimate D2E/DX2 ! ! D20 D(15,2,3,4) -118.19 estimate D2E/DX2 ! ! D21 D(15,2,3,9) 61.81 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.9999 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.0001 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0001 estimate D2E/DX2 ! ! D25 D(9,3,4,14) -179.9999 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.9999 estimate D2E/DX2 ! ! D27 D(11,5,6,12) -0.0001 estimate D2E/DX2 ! ! D28 D(13,5,6,1) 0.0001 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9999 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 0.309322 0.705138 0.204111 2 6 0 -0.244194 0.178712 1.541308 3 6 0 -1.780030 0.291883 1.541308 4 6 0 -2.541012 -0.814757 1.722477 5 6 0 2.496801 0.648175 1.431655 6 6 0 1.848717 0.684518 0.242019 7 1 0 -0.036152 0.082684 -0.594700 8 1 0 0.037937 -0.845927 1.665473 9 1 0 -2.246303 1.244263 1.398265 10 1 0 -3.608119 -0.736125 1.722479 11 1 0 3.566381 0.633846 1.457994 12 1 0 2.406601 0.698886 -0.670920 13 1 0 1.938916 0.633806 2.344595 14 1 0 -2.074739 -1.767137 1.865520 15 1 0 0.156196 0.758956 2.346233 16 1 0 -0.030199 1.707683 0.047492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.569302 2.509019 1.355200 0.000000 5 C 2.509019 2.783069 4.293047 5.253980 0.000000 6 C 1.540000 2.514809 3.874289 4.869220 1.355200 7 H 1.070000 2.148263 2.765394 3.528319 3.292681 8 H 2.148263 1.070000 2.148263 2.579768 2.886697 9 H 2.871912 2.272510 1.070000 2.105120 4.780530 10 H 4.441736 3.490808 2.105120 1.070000 6.266650 11 H 3.490808 3.838563 5.357983 6.282408 1.070000 12 H 2.272510 3.491597 4.752629 5.700731 2.105120 13 H 2.691159 2.370306 3.820045 4.749223 1.070000 14 H 3.815256 2.691159 2.105120 1.070000 5.188540 15 H 2.148263 1.070000 2.148263 3.184427 2.515384 16 H 1.070000 2.148263 2.701460 3.933505 3.069885 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 2.765394 2.444625 0.000000 9 H 4.291784 3.194675 3.107740 0.000000 10 H 5.829841 4.335748 3.648155 2.425200 0.000000 11 H 2.105120 4.182771 3.831799 5.844952 7.308913 12 H 1.070000 2.520428 3.668208 5.121375 6.630571 13 H 2.105120 3.583865 2.502906 4.334081 5.747464 14 H 4.903048 3.691932 2.313450 3.052261 1.853294 15 H 2.701460 3.023811 1.747303 2.627959 4.098097 16 H 2.148263 1.747303 3.023811 2.636373 4.645351 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 1.853294 3.052261 0.000000 14 H 6.144350 5.709397 4.701433 0.000000 15 H 3.526185 3.764459 1.787109 3.404306 0.000000 16 H 4.009742 2.733456 3.210500 4.422641 2.493800 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 0.552409 0.902046 0.002447 2 6 0 -0.345460 -0.344425 0.110808 3 6 0 -1.784199 0.087241 0.450357 4 6 0 -2.805117 -0.248776 -0.375104 5 6 0 2.401060 -0.792693 0.076759 6 6 0 2.009466 0.465729 -0.238826 7 1 0 0.222165 1.509604 -0.814077 8 1 0 -0.341206 -0.869209 -0.821653 9 1 0 -1.977775 0.652467 1.338021 10 1 0 -3.804761 0.051146 -0.139182 11 1 0 3.413430 -1.095849 -0.090881 12 1 0 2.712653 1.156163 -0.655634 13 1 0 1.697872 -1.483128 0.493565 14 1 0 -2.611541 -0.814004 -1.262767 15 1 0 0.026087 -0.985619 0.882639 16 1 0 0.494126 1.463698 0.911320 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9058013 1.6026146 1.4975042 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9059307521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.677340785 A.U. after 12 cycles Convg = 0.4039D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17824 -11.17743 -11.16666 -11.16529 -11.15993 Alpha occ. eigenvalues -- -11.15865 -1.09830 -1.04008 -0.96351 -0.87312 Alpha occ. eigenvalues -- -0.76561 -0.74407 -0.66593 -0.62868 -0.60961 Alpha occ. eigenvalues -- -0.58839 -0.55533 -0.50742 -0.50038 -0.49541 Alpha occ. eigenvalues -- -0.46426 -0.35788 -0.34862 Alpha virt. eigenvalues -- 0.17905 0.18709 0.28708 0.29533 0.29905 Alpha virt. eigenvalues -- 0.31437 0.32730 0.36707 0.37148 0.38257 Alpha virt. eigenvalues -- 0.38984 0.41488 0.42647 0.50468 0.52662 Alpha virt. eigenvalues -- 0.58299 0.58946 0.87755 0.91949 0.94014 Alpha virt. eigenvalues -- 0.96752 0.98228 0.99257 1.01321 1.05655 Alpha virt. eigenvalues -- 1.07817 1.10028 1.10119 1.10987 1.13156 Alpha virt. eigenvalues -- 1.15458 1.20145 1.30603 1.34000 1.34346 Alpha virt. eigenvalues -- 1.38525 1.39391 1.39857 1.41417 1.42313 Alpha virt. eigenvalues -- 1.45811 1.54821 1.61938 1.62238 1.68617 Alpha virt. eigenvalues -- 1.76175 1.78146 2.01166 2.07781 2.20504 Alpha virt. eigenvalues -- 2.59614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458756 0.240508 -0.086976 0.001795 -0.081630 0.271256 2 C 0.240508 5.459450 0.285606 -0.085550 -0.019264 -0.074354 3 C -0.086976 0.285606 5.273777 0.537987 0.000251 0.004763 4 C 0.001795 -0.085550 0.537987 5.212762 -0.000004 -0.000060 5 C -0.081630 -0.019264 0.000251 -0.000004 5.247191 0.533746 6 C 0.271256 -0.074354 0.004763 -0.000060 0.533746 5.278597 7 H 0.384050 -0.041790 -0.000344 0.000689 0.002309 -0.044673 8 H -0.044518 0.393087 -0.043144 0.000829 0.001598 0.000655 9 H -0.000537 -0.031796 0.396699 -0.038462 0.000000 -0.000032 10 H -0.000077 0.002743 -0.051536 0.393430 0.000000 0.000001 11 H 0.002551 0.000262 -0.000001 0.000000 0.394588 -0.048967 12 H -0.031086 0.002020 -0.000028 0.000000 -0.039944 0.402065 13 H -0.002716 -0.002486 0.000244 -0.000007 0.400611 -0.053338 14 H 0.000081 -0.001938 -0.053712 0.399871 0.000000 -0.000004 15 H -0.048685 0.385005 -0.047921 0.000898 -0.004878 -0.001520 16 H 0.384717 -0.046317 0.000120 0.000141 -0.000006 -0.044577 7 8 9 10 11 12 1 C 0.384050 -0.044518 -0.000537 -0.000077 0.002551 -0.031086 2 C -0.041790 0.393087 -0.031796 0.002743 0.000262 0.002020 3 C -0.000344 -0.043144 0.396699 -0.051536 -0.000001 -0.000028 4 C 0.000689 0.000829 -0.038462 0.393430 0.000000 0.000000 5 C 0.002309 0.001598 0.000000 0.000000 0.394588 -0.039944 6 C -0.044673 0.000655 -0.000032 0.000001 -0.048967 0.402065 7 H 0.494290 -0.001969 0.000177 -0.000006 -0.000039 -0.001342 8 H -0.001969 0.477677 0.001641 0.000097 -0.000041 -0.000015 9 H 0.000177 0.001641 0.447507 -0.001265 0.000000 0.000000 10 H -0.000006 0.000097 -0.001265 0.466074 0.000000 0.000000 11 H -0.000039 -0.000041 0.000000 0.000000 0.459351 -0.001487 12 H -0.001342 -0.000015 0.000000 0.000000 -0.001487 0.443437 13 H 0.000044 -0.000273 -0.000003 0.000000 -0.018802 0.001838 14 H 0.000040 0.002132 0.001987 -0.018919 0.000000 0.000000 15 H 0.003371 -0.023788 0.000123 -0.000063 0.000066 -0.000009 16 H -0.024338 0.003050 0.001335 0.000000 -0.000065 0.000292 13 14 15 16 1 C -0.002716 0.000081 -0.048685 0.384717 2 C -0.002486 -0.001938 0.385005 -0.046317 3 C 0.000244 -0.053712 -0.047921 0.000120 4 C -0.000007 0.399871 0.000898 0.000141 5 C 0.400611 0.000000 -0.004878 -0.000006 6 C -0.053338 -0.000004 -0.001520 -0.044577 7 H 0.000044 0.000040 0.003371 -0.024338 8 H -0.000273 0.002132 -0.023788 0.003050 9 H -0.000003 0.001987 0.000123 0.001335 10 H 0.000000 -0.018919 -0.000063 0.000000 11 H -0.018802 0.000000 0.000066 -0.000065 12 H 0.001838 0.000000 -0.000009 0.000292 13 H 0.460962 0.000000 0.001093 0.000166 14 H 0.000000 0.462435 0.000107 0.000002 15 H 0.001093 0.000107 0.507771 -0.001631 16 H 0.000166 0.000002 -0.001631 0.498356 Mulliken atomic charges: 1 1 C -0.447488 2 C -0.465187 3 C -0.215786 4 C -0.424318 5 C -0.434567 6 C -0.223557 7 H 0.229532 8 H 0.232980 9 H 0.222627 10 H 0.209520 11 H 0.212583 12 H 0.224260 13 H 0.212667 14 H 0.207919 15 H 0.230061 16 H 0.228753 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010798 2 C -0.002146 3 C 0.006841 4 C -0.006879 5 C -0.009317 6 C 0.000704 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 829.1134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0859 Y= 0.2723 Z= 0.0591 Tot= 0.2916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8033 YY= -38.8856 ZZ= -39.4218 XY= -0.2493 XZ= -0.7185 YZ= 0.5007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2336 YY= 0.1513 ZZ= -0.3849 XY= -0.2493 XZ= -0.7185 YZ= 0.5007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3426 YYY= 0.5239 ZZZ= 0.5300 XYY= 5.0023 XXY= 2.1733 XXZ= -4.0586 XZZ= -4.2570 YZZ= 0.9091 YYZ= 0.1111 XYZ= -5.5732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -863.3865 YYYY= -150.5513 ZZZZ= -81.4387 XXXY= -11.9874 XXXZ= -12.8616 YYYX= -0.6979 YYYZ= -1.0635 ZZZX= -0.0102 ZZZY= 2.9785 XXYY= -180.8221 XXZZ= -174.9465 YYZZ= -36.0087 XXYZ= 4.2198 YYXZ= 0.3958 ZZXY= 2.1707 N-N= 2.159059307521D+02 E-N=-9.698858990402D+02 KE= 2.311449647965D+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 0.027770011 -0.008274105 0.010064097 2 6 -0.035554018 0.014833839 -0.014839702 3 6 -0.008583217 -0.055717335 0.012552863 4 6 0.023675121 0.047884713 -0.008458987 5 6 -0.014818810 0.001499781 -0.049132346 6 6 0.007841706 0.000600220 0.049869109 7 1 -0.005197442 -0.003834200 -0.007779895 8 1 0.002523277 -0.007321443 0.002955892 9 1 0.002467331 0.004539232 -0.000571925 10 1 -0.002560181 -0.005166881 0.000626290 11 1 0.001834726 0.000297882 0.004478007 12 1 -0.001161118 0.000776724 -0.003774665 13 1 0.012097254 -0.000350082 0.001536311 14 1 -0.003512437 -0.003656363 0.000719457 15 1 -0.002619641 0.003996013 0.006486811 16 1 -0.004202560 0.009892005 -0.004731318 ------------------------------------------------------------------- Cartesian Forces: Max 0.055717335 RMS 0.017523638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044934733 RMS 0.012406114 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.53413971D-02 EMin= 2.36823223D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.20669268 RMS(Int)= 0.01249232 Iteration 2 RMS(Cart)= 0.01967294 RMS(Int)= 0.00058116 Iteration 3 RMS(Cart)= 0.00027653 RMS(Int)= 0.00057102 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00057102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00843 0.00000 0.02281 0.02281 2.93299 R2 2.91018 0.00583 0.00000 0.01576 0.01576 2.92594 R3 2.02201 0.00972 0.00000 0.02066 0.02066 2.04267 R4 2.02201 0.01129 0.00000 0.02402 0.02402 2.04602 R5 2.91018 -0.01235 0.00000 -0.03339 -0.03339 2.87679 R6 2.02201 0.00802 0.00000 0.01705 0.01705 2.03906 R7 2.02201 0.00607 0.00000 0.01290 0.01290 2.03491 R8 2.56096 -0.04273 0.00000 -0.06446 -0.06446 2.49650 R9 2.02201 0.00304 0.00000 0.00647 0.00647 2.02847 R10 2.02201 0.00217 0.00000 0.00462 0.00462 2.02663 R11 2.02201 0.00182 0.00000 0.00387 0.00387 2.02588 R12 2.56096 -0.03831 0.00000 -0.05780 -0.05780 2.50316 R13 2.02201 0.00194 0.00000 0.00413 0.00413 2.02613 R14 2.02201 -0.00499 0.00000 -0.01062 -0.01062 2.01139 R15 2.02201 0.00263 0.00000 0.00558 0.00558 2.02759 A1 1.91063 0.04333 0.00000 0.15935 0.15859 2.06922 A2 1.91063 -0.01225 0.00000 -0.04321 -0.04277 1.86787 A3 1.91063 -0.01000 0.00000 -0.02023 -0.02259 1.88804 A4 1.91063 -0.01353 0.00000 -0.04630 -0.04589 1.86474 A5 1.91063 -0.01157 0.00000 -0.02321 -0.02584 1.88480 A6 1.91063 0.00402 0.00000 -0.02640 -0.02870 1.88194 A7 1.91063 0.00506 0.00000 0.01817 0.01818 1.92882 A8 1.91063 -0.00085 0.00000 0.00121 0.00127 1.91190 A9 1.91063 0.00175 0.00000 0.01610 0.01619 1.92683 A10 1.91063 -0.00216 0.00000 -0.01152 -0.01163 1.89900 A11 1.91063 -0.00414 0.00000 -0.02151 -0.02172 1.88891 A12 1.91063 0.00034 0.00000 -0.00245 -0.00269 1.90794 A13 2.09440 0.01522 0.00000 0.05166 0.05166 2.14605 A14 2.09440 -0.01187 0.00000 -0.04473 -0.04474 2.04966 A15 2.09440 -0.00335 0.00000 -0.00693 -0.00694 2.08745 A16 2.09440 0.00402 0.00000 0.01783 0.01783 2.11223 A17 2.09440 0.00283 0.00000 0.01255 0.01255 2.10695 A18 2.09440 -0.00685 0.00000 -0.03039 -0.03039 2.06401 A19 2.09440 -0.00154 0.00000 -0.00683 -0.00683 2.08756 A20 2.09440 0.01202 0.00000 0.05335 0.05335 2.14775 A21 2.09440 -0.01048 0.00000 -0.04652 -0.04652 2.04788 A22 2.09440 0.04493 0.00000 0.15255 0.15253 2.24693 A23 2.09440 -0.02548 0.00000 -0.08962 -0.08964 2.00476 A24 2.09440 -0.01946 0.00000 -0.06292 -0.06294 2.03146 D1 3.07265 0.00231 0.00000 0.04368 0.04424 3.11689 D2 -1.11614 0.00225 0.00000 0.04143 0.04196 -1.07417 D3 0.97826 0.00321 0.00000 0.04903 0.04950 1.02776 D4 -1.11614 0.00477 0.00000 0.05809 0.05767 -1.05847 D5 0.97826 0.00471 0.00000 0.05584 0.05539 1.03365 D6 3.07265 0.00567 0.00000 0.06344 0.06293 3.13558 D7 0.97826 -0.00393 0.00000 -0.01309 -0.01311 0.96514 D8 3.07265 -0.00399 0.00000 -0.01534 -0.01539 3.05726 D9 -1.11614 -0.00303 0.00000 -0.00774 -0.00785 -1.12399 D10 -0.35291 -0.00152 0.00000 -0.01730 -0.01782 -0.37073 D11 2.78869 -0.00095 0.00000 -0.00687 -0.00745 2.78124 D12 -2.44730 -0.00476 0.00000 -0.03361 -0.03285 -2.48015 D13 0.69429 -0.00419 0.00000 -0.02318 -0.02248 0.67182 D14 1.74149 0.00569 0.00000 0.04130 0.04114 1.78263 D15 -1.40010 0.00626 0.00000 0.05172 0.05152 -1.34859 D16 2.12599 -0.00116 0.00000 -0.01476 -0.01468 2.11130 D17 -1.01561 -0.00079 0.00000 -0.00788 -0.00786 -1.02347 D18 0.03159 -0.00190 0.00000 -0.02031 -0.02015 0.01144 D19 -3.11000 -0.00152 0.00000 -0.01343 -0.01333 -3.12333 D20 -2.06280 0.00154 0.00000 0.00291 0.00275 -2.06006 D21 1.07879 0.00192 0.00000 0.00978 0.00957 1.08836 D22 3.14159 0.00037 0.00000 0.00595 0.00599 -3.13560 D23 0.00000 0.00028 0.00000 0.00476 0.00480 0.00480 D24 0.00000 -0.00001 0.00000 -0.00093 -0.00097 -0.00097 D25 -3.14159 -0.00009 0.00000 -0.00212 -0.00216 3.13943 D26 3.14159 0.00066 0.00000 0.01043 0.01047 -3.13113 D27 0.00000 0.00009 0.00000 0.00000 -0.00004 -0.00004 D28 0.00000 0.00042 0.00000 0.00715 0.00719 0.00719 D29 -3.14159 -0.00015 0.00000 -0.00328 -0.00331 3.13828 Item Value Threshold Converged? Maximum Force 0.044935 0.000450 NO RMS Force 0.012406 0.000300 NO Maximum Displacement 0.947684 0.001800 NO RMS Displacement 0.214691 0.001200 NO Predicted change in Energy=-1.937635D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338048 0.665005 0.361001 2 6 0 -0.357211 0.160730 1.653766 3 6 0 -1.870766 0.240404 1.511301 4 6 0 -2.659372 -0.813936 1.619658 5 6 0 2.743535 0.715094 1.325355 6 6 0 1.885446 0.695451 0.316441 7 1 0 0.014165 0.020840 -0.444337 8 1 0 -0.078611 -0.865540 1.836646 9 1 0 -2.298362 1.203702 1.307694 10 1 0 -3.722129 -0.723022 1.508197 11 1 0 3.796370 0.745111 1.124820 12 1 0 2.308160 0.711270 -0.669609 13 1 0 2.440409 0.705410 2.345616 14 1 0 -2.251305 -1.784677 1.820731 15 1 0 -0.065991 0.764483 2.496516 16 1 0 -0.022262 1.664281 0.151514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552069 0.000000 3 C 2.526329 1.522332 0.000000 4 C 3.571556 2.500217 1.321088 0.000000 5 C 2.592075 3.166985 4.642379 5.622806 0.000000 6 C 1.548339 2.665310 3.967857 4.963064 1.324616 7 H 1.080934 2.135304 2.725013 3.479185 3.326147 8 H 2.166495 1.079024 2.130911 2.590381 3.274802 9 H 2.852557 2.230611 1.073423 2.073285 5.065548 10 H 4.441589 3.482079 2.087041 1.072446 6.626191 11 H 3.542573 4.227708 5.702677 6.659737 1.072183 12 H 2.223879 3.578458 4.737247 5.678324 2.041922 13 H 2.891409 2.932919 4.415716 5.370586 1.064383 14 H 3.851819 2.720309 2.083630 1.072048 5.607377 15 H 2.175676 1.076827 2.121915 3.160050 3.044255 16 H 1.082710 2.151654 2.700632 3.905299 3.150950 6 7 8 9 10 6 C 0.000000 7 H 2.129690 0.000000 8 H 2.933468 2.448910 0.000000 9 H 4.329567 3.133138 3.080397 0.000000 10 H 5.905696 4.280842 3.661067 2.404075 0.000000 11 H 2.075468 4.158352 4.256333 6.114696 7.670085 12 H 1.072955 2.406211 3.803198 5.037088 6.569962 13 H 2.103718 3.760204 3.012042 4.876631 6.381110 14 H 5.052390 3.677333 2.359167 3.032463 1.840682 15 H 2.926704 3.034476 1.758568 2.567040 4.069004 16 H 2.145969 1.748503 3.040203 2.594132 4.607474 11 12 13 14 15 11 H 0.000000 12 H 2.331499 0.000000 13 H 1.824979 3.018129 0.000000 14 H 6.592305 5.763702 5.337436 0.000000 15 H 4.098750 3.957748 2.511633 3.424983 0.000000 16 H 4.046498 2.648270 3.434860 4.432858 2.512087 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 0.524425 0.764745 0.026179 2 6 0 -0.461485 -0.427546 0.150031 3 6 0 -1.873601 0.073629 0.418817 4 6 0 -2.893497 -0.189135 -0.378705 5 6 0 2.695298 -0.651640 0.030452 6 6 0 2.023785 0.463334 -0.215538 7 1 0 0.188296 1.368216 -0.805241 8 1 0 -0.462008 -0.992498 -0.769274 9 1 0 -2.027576 0.671044 1.297238 10 1 0 -3.875089 0.184629 -0.162101 11 1 0 3.744063 -0.697456 -0.187653 12 1 0 2.586423 1.277323 -0.630376 13 1 0 2.243567 -1.522255 0.443828 14 1 0 -2.759612 -0.782199 -1.261676 15 1 0 -0.171954 -1.071062 0.963428 16 1 0 0.444349 1.363940 0.924407 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4669520 1.4446694 1.3769877 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8201485053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687150076 A.U. after 13 cycles Convg = 0.1781D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013483741 -0.002632626 0.001187199 2 6 -0.002837104 0.004176983 -0.006696522 3 6 0.002320899 -0.011288250 0.000528149 4 6 0.004311753 0.009985323 -0.001948908 5 6 -0.011307691 -0.000523972 -0.013016768 6 6 -0.005272879 -0.001365129 0.014085835 7 1 -0.002311678 0.000779160 -0.003572821 8 1 0.003007478 -0.001661249 0.002488195 9 1 0.001517464 0.002859794 -0.000000789 10 1 -0.000779535 -0.002858372 0.000752092 11 1 0.001422508 0.000124961 0.002604677 12 1 -0.003876705 0.000519726 -0.004730836 13 1 -0.001467265 -0.000569999 0.006697802 14 1 -0.002584078 -0.002598119 0.000119765 15 1 0.004909855 0.002578697 0.004686365 16 1 -0.000536763 0.002473071 -0.003183437 ------------------------------------------------------------------- Cartesian Forces: Max 0.014085835 RMS 0.005152683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020687588 RMS 0.004778057 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.81D-03 DEPred=-1.94D-02 R= 5.06D-01 SS= 1.41D+00 RLast= 3.38D-01 DXNew= 5.0454D-01 1.0143D+00 Trust test= 5.06D-01 RLast= 3.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00241 0.01231 0.01239 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03436 Eigenvalues --- 0.04238 0.05291 0.05390 0.08946 0.10095 Eigenvalues --- 0.12509 0.13348 0.15265 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16123 0.21211 0.21998 Eigenvalues --- 0.22036 0.26214 0.28313 0.28519 0.36036 Eigenvalues --- 0.36576 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.41727 Eigenvalues --- 0.51723 0.54507 RFO step: Lambda=-4.07241675D-03 EMin= 2.36594293D-03 Quartic linear search produced a step of -0.21839. Iteration 1 RMS(Cart)= 0.09014955 RMS(Int)= 0.00220064 Iteration 2 RMS(Cart)= 0.00350512 RMS(Int)= 0.00011412 Iteration 3 RMS(Cart)= 0.00000756 RMS(Int)= 0.00011402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93299 -0.00487 -0.00498 -0.00530 -0.01029 2.92270 R2 2.92594 -0.02069 -0.00344 -0.05052 -0.05397 2.87197 R3 2.04267 0.00289 -0.00451 0.01346 0.00895 2.05162 R4 2.04602 0.00308 -0.00525 0.01506 0.00982 2.05584 R5 2.87679 -0.00491 0.00729 -0.02479 -0.01750 2.85929 R6 2.03906 0.00278 -0.00372 0.01193 0.00821 2.04727 R7 2.03491 0.00644 -0.00282 0.01805 0.01523 2.05014 R8 2.49650 -0.00427 0.01408 -0.03047 -0.01640 2.48010 R9 2.02847 0.00196 -0.00141 0.00641 0.00500 2.03347 R10 2.02663 0.00045 -0.00101 0.00261 0.00160 2.02823 R11 2.02588 0.00139 -0.00085 0.00429 0.00344 2.02932 R12 2.50316 -0.01020 0.01262 -0.03649 -0.02387 2.47929 R13 2.02613 0.00091 -0.00090 0.00339 0.00249 2.02862 R14 2.01139 0.00684 0.00232 0.01039 0.01271 2.02411 R15 2.02759 0.00283 -0.00122 0.00789 0.00667 2.03426 A1 2.06922 -0.01815 -0.03463 -0.01725 -0.05183 2.01739 A2 1.86787 0.00599 0.00934 0.01814 0.02766 1.89552 A3 1.88804 0.00621 0.00493 0.00421 0.00881 1.89686 A4 1.86474 0.00588 0.01002 0.01242 0.02289 1.88763 A5 1.88480 0.00450 0.00564 -0.01272 -0.00698 1.87782 A6 1.88194 -0.00380 0.00627 -0.00372 0.00281 1.88475 A7 1.92882 -0.00174 -0.00397 0.00347 -0.00049 1.92833 A8 1.91190 0.00036 -0.00028 -0.00170 -0.00206 1.90984 A9 1.92683 -0.00112 -0.00354 -0.00850 -0.01210 1.91473 A10 1.89900 0.00149 0.00254 0.01114 0.01369 1.91269 A11 1.88891 0.00251 0.00474 0.01266 0.01745 1.90637 A12 1.90794 -0.00145 0.00059 -0.01691 -0.01646 1.89148 A13 2.14605 0.00565 -0.01128 0.03651 0.02521 2.17126 A14 2.04966 -0.00541 0.00977 -0.03606 -0.02631 2.02335 A15 2.08745 -0.00024 0.00152 -0.00039 0.00111 2.08857 A16 2.11223 0.00177 -0.00389 0.01364 0.00974 2.12197 A17 2.10695 0.00255 -0.00274 0.01582 0.01307 2.12002 A18 2.06401 -0.00432 0.00664 -0.02945 -0.02282 2.04119 A19 2.08756 0.00349 0.00149 0.01465 0.01613 2.10369 A20 2.14775 -0.00125 -0.01165 0.00958 -0.00208 2.14566 A21 2.04788 -0.00224 0.01016 -0.02421 -0.01406 2.03381 A22 2.24693 -0.00993 -0.03331 0.01484 -0.01849 2.22844 A23 2.00476 -0.00053 0.01958 -0.03748 -0.01793 1.98683 A24 2.03146 0.01046 0.01375 0.02274 0.03646 2.06792 D1 3.11689 -0.00062 -0.00966 -0.08876 -0.09842 3.01847 D2 -1.07417 0.00037 -0.00916 -0.07390 -0.08309 -1.15726 D3 1.02776 -0.00191 -0.01081 -0.10130 -0.11203 0.91573 D4 -1.05847 -0.00029 -0.01259 -0.06923 -0.08192 -1.14039 D5 1.03365 0.00070 -0.01210 -0.05436 -0.06659 0.96706 D6 3.13558 -0.00158 -0.01374 -0.08176 -0.09553 3.04005 D7 0.96514 0.00148 0.00286 -0.06213 -0.05922 0.90593 D8 3.05726 0.00246 0.00336 -0.04727 -0.04388 3.01338 D9 -1.12399 0.00019 0.00171 -0.07467 -0.07283 -1.19682 D10 -0.37073 0.00117 0.00389 0.08502 0.08866 -0.28207 D11 2.78124 0.00110 0.00163 0.07392 0.07545 2.85669 D12 -2.48015 0.00075 0.00717 0.06256 0.06953 -2.41062 D13 0.67182 0.00067 0.00491 0.05146 0.05632 0.72814 D14 1.78263 -0.00004 -0.00899 0.06685 0.05809 1.84072 D15 -1.34859 -0.00011 -0.01125 0.05575 0.04488 -1.30371 D16 2.11130 0.00015 0.00321 -0.00674 -0.00358 2.10773 D17 -1.02347 0.00007 0.00172 -0.01586 -0.01411 -1.03758 D18 0.01144 -0.00017 0.00440 -0.01382 -0.00947 0.00197 D19 -3.12333 -0.00025 0.00291 -0.02294 -0.02000 3.13985 D20 -2.06006 -0.00069 -0.00060 -0.00704 -0.00767 -2.06772 D21 1.08836 -0.00077 -0.00209 -0.01616 -0.01820 1.07016 D22 -3.13560 -0.00032 -0.00131 -0.01250 -0.01386 3.13373 D23 0.00480 -0.00011 -0.00105 -0.00680 -0.00790 -0.00310 D24 -0.00097 -0.00026 0.00021 -0.00332 -0.00305 -0.00402 D25 3.13943 -0.00004 0.00047 0.00238 0.00290 -3.14085 D26 -3.13113 0.00007 -0.00229 -0.00465 -0.00705 -3.13818 D27 -0.00004 0.00009 0.00001 0.00629 0.00641 0.00637 D28 0.00719 0.00043 -0.00157 0.00523 0.00355 0.01074 D29 3.13828 0.00045 0.00072 0.01617 0.01701 -3.12790 Item Value Threshold Converged? Maximum Force 0.020688 0.000450 NO RMS Force 0.004778 0.000300 NO Maximum Displacement 0.288884 0.001800 NO RMS Displacement 0.090608 0.001200 NO Predicted change in Energy=-2.112113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341001 0.624178 0.297880 2 6 0 -0.310548 0.129014 1.610264 3 6 0 -1.817419 0.237750 1.527212 4 6 0 -2.642055 -0.775476 1.652805 5 6 0 2.649496 0.725480 1.360521 6 6 0 1.857457 0.723270 0.314591 7 1 0 0.054745 -0.047281 -0.505788 8 1 0 -0.029904 -0.902685 1.784960 9 1 0 -2.209201 1.225284 1.356312 10 1 0 -3.705732 -0.645235 1.592944 11 1 0 3.713159 0.804520 1.238977 12 1 0 2.299470 0.796342 -0.664240 13 1 0 2.287538 0.643949 2.365318 14 1 0 -2.282719 -1.772752 1.824608 15 1 0 0.045350 0.725980 2.443297 16 1 0 -0.050515 1.612267 0.065647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546626 0.000000 3 C 2.513834 1.513070 0.000000 4 C 3.562791 2.501167 1.312412 0.000000 5 C 2.543347 3.029852 4.496553 5.508068 0.000000 6 C 1.519782 2.594640 3.900115 4.927745 1.311983 7 H 1.085671 2.154575 2.778368 3.530230 3.288312 8 H 2.163397 1.083366 2.135939 2.618584 3.163898 9 H 2.825799 2.207076 1.076069 2.068408 4.884338 10 H 4.434484 3.482389 2.085596 1.073292 6.505521 11 H 3.505658 4.096875 5.567010 6.561737 1.073499 12 H 2.188816 3.525746 4.697154 5.679610 2.056014 13 H 2.839665 2.754146 4.209286 5.179125 1.071110 14 H 3.867826 2.748111 2.084962 1.073871 5.548268 15 H 2.168083 1.084885 2.132483 3.178268 2.820280 16 H 1.087905 2.157197 2.673466 3.864773 3.123004 6 7 8 9 10 6 C 0.000000 7 H 2.125215 0.000000 8 H 2.892723 2.446713 0.000000 9 H 4.227873 3.195667 3.075927 0.000000 10 H 5.869929 4.347805 3.689832 2.407165 0.000000 11 H 2.074782 4.141710 4.150081 5.938448 7.567498 12 H 1.076486 2.403247 3.783021 4.959308 6.575368 13 H 2.096841 3.702217 2.845950 4.645074 6.178823 14 H 5.064715 3.724477 2.415318 3.035281 1.830281 15 H 2.795556 3.048790 1.758300 2.552222 4.083374 16 H 2.119587 1.758328 3.046546 2.544700 4.559557 11 12 13 14 15 11 H 0.000000 12 H 2.370827 0.000000 13 H 1.823957 3.033411 0.000000 14 H 6.552545 5.813007 5.198082 0.000000 15 H 3.861267 3.839634 2.245044 3.470783 0.000000 16 H 4.024227 2.592469 3.419448 4.419845 2.539274 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 0.534224 0.802291 -0.009881 2 6 0 -0.420938 -0.410338 0.086307 3 6 0 -1.824253 0.046171 0.420502 4 6 0 -2.875899 -0.177905 -0.331999 5 6 0 2.596000 -0.686041 0.040738 6 6 0 2.007070 0.466184 -0.175688 7 1 0 0.230550 1.416477 -0.852044 8 1 0 -0.426722 -0.940291 -0.858573 9 1 0 -1.936030 0.585255 1.345066 10 1 0 -3.853518 0.161203 -0.047005 11 1 0 3.653001 -0.795371 -0.111561 12 1 0 2.606733 1.293691 -0.514007 13 1 0 2.066748 -1.558583 0.366070 14 1 0 -2.797658 -0.713206 -1.259646 15 1 0 -0.073127 -1.089716 0.857311 16 1 0 0.432799 1.398370 0.894520 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3496993 1.5023618 1.4205459 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8066689254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689772717 A.U. after 11 cycles Convg = 0.7558D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004923858 0.000742501 0.003334892 2 6 -0.001679506 0.001029323 -0.003343832 3 6 0.004336696 0.001996400 0.001640180 4 6 -0.002816218 -0.002269203 -0.000131045 5 6 0.002575940 -0.000831854 0.002725249 6 6 -0.005043031 -0.002554411 -0.005386126 7 1 -0.001962043 0.002003402 0.000052404 8 1 0.001412962 0.000402690 0.001230318 9 1 0.000566751 0.000853510 -0.000002142 10 1 -0.000160976 -0.001197901 -0.000190070 11 1 0.000159661 0.000264395 0.001527376 12 1 0.000018058 0.001318450 -0.000382611 13 1 0.000239519 -0.000073409 0.001301374 14 1 -0.001082391 -0.000848511 0.000148193 15 1 -0.000157263 0.000365137 -0.000090184 16 1 -0.001332018 -0.001200519 -0.002433975 ------------------------------------------------------------------- Cartesian Forces: Max 0.005386126 RMS 0.002024099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006222708 RMS 0.001459650 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.62D-03 DEPred=-2.11D-03 R= 1.24D+00 SS= 1.41D+00 RLast= 3.21D-01 DXNew= 8.4853D-01 9.6440D-01 Trust test= 1.24D+00 RLast= 3.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00247 0.01257 0.01268 Eigenvalues --- 0.02679 0.02681 0.02682 0.02693 0.03728 Eigenvalues --- 0.04196 0.05277 0.05407 0.08864 0.09723 Eigenvalues --- 0.12533 0.13065 0.15166 0.16000 0.16000 Eigenvalues --- 0.16000 0.16082 0.16325 0.21139 0.22009 Eigenvalues --- 0.22371 0.26206 0.28297 0.28553 0.31102 Eigenvalues --- 0.37013 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37391 0.37620 Eigenvalues --- 0.54037 0.61638 RFO step: Lambda=-1.75246341D-03 EMin= 2.25685915D-03 Quartic linear search produced a step of 0.05192. Iteration 1 RMS(Cart)= 0.11938534 RMS(Int)= 0.00400405 Iteration 2 RMS(Cart)= 0.00787064 RMS(Int)= 0.00003962 Iteration 3 RMS(Cart)= 0.00002635 RMS(Int)= 0.00003621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92270 -0.00091 -0.00053 -0.00373 -0.00426 2.91844 R2 2.87197 -0.00217 -0.00280 -0.01088 -0.01369 2.85829 R3 2.05162 -0.00076 0.00046 -0.00141 -0.00095 2.05067 R4 2.05584 -0.00009 0.00051 0.00048 0.00099 2.05684 R5 2.85929 -0.00103 -0.00091 -0.00489 -0.00580 2.85348 R6 2.04727 0.00018 0.00043 0.00109 0.00152 2.04878 R7 2.05014 0.00008 0.00079 0.00122 0.00201 2.05215 R8 2.48010 0.00587 -0.00085 0.00969 0.00884 2.48894 R9 2.03347 0.00058 0.00026 0.00191 0.00217 2.03565 R10 2.02823 0.00002 0.00008 0.00019 0.00027 2.02850 R11 2.02932 0.00045 0.00018 0.00146 0.00164 2.03096 R12 2.47929 0.00622 -0.00124 0.00994 0.00870 2.48799 R13 2.02862 0.00000 0.00013 0.00019 0.00032 2.02894 R14 2.02411 0.00115 0.00066 0.00384 0.00450 2.02860 R15 2.03426 0.00044 0.00035 0.00165 0.00200 2.03626 A1 2.01739 -0.00328 -0.00269 -0.01247 -0.01513 2.00226 A2 1.89552 0.00077 0.00144 0.00044 0.00192 1.89744 A3 1.89686 0.00103 0.00046 0.00847 0.00893 1.90579 A4 1.88763 0.00149 0.00119 0.00924 0.01045 1.89807 A5 1.87782 0.00194 -0.00036 0.01896 0.01859 1.89641 A6 1.88475 -0.00198 0.00015 -0.02629 -0.02618 1.85857 A7 1.92833 0.00163 -0.00003 0.00991 0.00986 1.93818 A8 1.90984 -0.00050 -0.00011 -0.00067 -0.00087 1.90898 A9 1.91473 -0.00055 -0.00063 -0.00550 -0.00614 1.90859 A10 1.91269 0.00002 0.00071 0.00679 0.00746 1.92016 A11 1.90637 -0.00046 0.00091 -0.00142 -0.00049 1.90588 A12 1.89148 -0.00017 -0.00085 -0.00947 -0.01036 1.88112 A13 2.17126 0.00162 0.00131 0.00926 0.01049 2.18175 A14 2.02335 -0.00166 -0.00137 -0.01090 -0.01235 2.01100 A15 2.08857 0.00005 0.00006 0.00171 0.00168 2.09025 A16 2.12197 0.00070 0.00051 0.00507 0.00556 2.12753 A17 2.12002 0.00098 0.00068 0.00702 0.00769 2.12771 A18 2.04119 -0.00167 -0.00118 -0.01206 -0.01325 2.02794 A19 2.10369 0.00161 0.00084 0.01108 0.01190 2.11559 A20 2.14566 -0.00013 -0.00011 -0.00061 -0.00073 2.14494 A21 2.03381 -0.00148 -0.00073 -0.01041 -0.01115 2.02266 A22 2.22844 -0.00281 -0.00096 -0.01311 -0.01415 2.21428 A23 1.98683 0.00131 -0.00093 0.00435 0.00334 1.99017 A24 2.06792 0.00149 0.00189 0.00882 0.01063 2.07855 D1 3.01847 0.00051 -0.00511 0.12341 0.11829 3.13677 D2 -1.15726 0.00124 -0.00431 0.13767 0.13335 -1.02391 D3 0.91573 0.00040 -0.00582 0.12242 0.11662 1.03235 D4 -1.14039 0.00079 -0.00425 0.12720 0.12293 -1.01746 D5 0.96706 0.00152 -0.00346 0.14146 0.13799 1.10505 D6 3.04005 0.00068 -0.00496 0.12621 0.12126 -3.12187 D7 0.90593 -0.00057 -0.00307 0.10079 0.09771 1.00364 D8 3.01338 0.00016 -0.00228 0.11505 0.11277 3.12615 D9 -1.19682 -0.00068 -0.00378 0.09980 0.09604 -1.10077 D10 -0.28207 0.00020 0.00460 0.12495 0.12955 -0.15251 D11 2.85669 0.00055 0.00392 0.14964 0.15352 3.01021 D12 -2.41062 0.00029 0.00361 0.12582 0.12948 -2.28113 D13 0.72814 0.00064 0.00292 0.15051 0.15345 0.88159 D14 1.84072 0.00082 0.00302 0.14194 0.14496 1.98569 D15 -1.30371 0.00117 0.00233 0.16663 0.16893 -1.13478 D16 2.10773 -0.00029 -0.00019 -0.06686 -0.06699 2.04074 D17 -1.03758 0.00006 -0.00073 -0.04183 -0.04257 -1.08015 D18 0.00197 -0.00072 -0.00049 -0.07670 -0.07719 -0.07522 D19 3.13985 -0.00037 -0.00104 -0.05167 -0.05277 3.08708 D20 -2.06772 -0.00024 -0.00040 -0.06836 -0.06871 -2.13644 D21 1.07016 0.00011 -0.00095 -0.04332 -0.04429 1.02586 D22 3.13373 0.00050 -0.00072 0.02400 0.02333 -3.12613 D23 -0.00310 0.00023 -0.00041 0.01455 0.01419 0.01109 D24 -0.00402 0.00014 -0.00016 -0.00189 -0.00209 -0.00612 D25 -3.14085 -0.00013 0.00015 -0.01134 -0.01124 3.13110 D26 -3.13818 0.00047 -0.00037 0.02328 0.02294 -3.11524 D27 0.00637 0.00011 0.00033 -0.00241 -0.00210 0.00427 D28 0.01074 0.00019 0.00018 0.01371 0.01392 0.02467 D29 -3.12790 -0.00017 0.00088 -0.01197 -0.01111 -3.13901 Item Value Threshold Converged? Maximum Force 0.006223 0.000450 NO RMS Force 0.001460 0.000300 NO Maximum Displacement 0.438596 0.001800 NO RMS Displacement 0.120851 0.001200 NO Predicted change in Energy=-1.125799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329830 0.677671 0.291772 2 6 0 -0.316000 0.249392 1.627649 3 6 0 -1.822442 0.242851 1.524269 4 6 0 -2.584108 -0.823695 1.654929 5 6 0 2.626578 0.589101 1.353804 6 6 0 1.841745 0.719163 0.304745 7 1 0 0.006278 -0.005993 -0.486375 8 1 0 0.041574 -0.737196 1.900054 9 1 0 -2.271882 1.197711 1.308287 10 1 0 -3.651967 -0.773452 1.557874 11 1 0 3.694115 0.657550 1.261947 12 1 0 2.284198 0.893510 -0.662177 13 1 0 2.251720 0.411854 2.343980 14 1 0 -2.171654 -1.794536 1.860860 15 1 0 -0.014759 0.939126 2.410468 16 1 0 -0.043103 1.661549 0.013225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544372 0.000000 3 C 2.518013 1.509999 0.000000 4 C 3.550117 2.509297 1.317091 0.000000 5 C 2.531957 2.974753 4.465727 5.407209 0.000000 6 C 1.512539 2.574222 3.891063 4.877661 1.316588 7 H 1.085170 2.153643 2.729254 3.458890 3.256741 8 H 2.161368 1.084168 2.139220 2.638518 2.956298 9 H 2.841241 2.196993 1.077219 2.074542 4.936333 10 H 4.423062 3.489950 2.093123 1.073436 6.427932 11 H 3.501437 4.047389 5.538338 6.462554 1.073667 12 H 2.185442 3.524091 4.697701 5.658460 2.067382 13 H 2.824159 2.670713 4.159240 5.038512 1.073491 14 H 3.851138 2.770465 2.094323 1.074736 5.381622 15 H 2.162399 1.085949 2.130226 3.206233 2.866307 16 H 1.088431 2.162180 2.731667 3.915141 3.174034 6 7 8 9 10 6 C 0.000000 7 H 2.126184 0.000000 8 H 2.811869 2.496186 0.000000 9 H 4.261224 3.140021 3.073457 0.000000 10 H 5.829159 4.260364 3.709535 2.419175 0.000000 11 H 2.085979 4.134859 3.961509 5.990580 7.490011 12 H 1.077544 2.455388 3.775393 4.973242 6.553277 13 H 2.102616 3.636964 2.530243 4.706719 6.072596 14 H 4.984731 3.667667 2.453137 3.044490 1.823661 15 H 2.815858 3.047193 1.753212 2.525128 4.109637 16 H 2.127375 1.741475 3.053076 2.619120 4.619423 11 12 13 14 15 11 H 0.000000 12 H 2.397039 0.000000 13 H 1.819799 3.044672 0.000000 14 H 6.385818 5.783244 4.966668 0.000000 15 H 3.892831 3.837764 2.327952 3.525219 0.000000 16 H 4.066217 2.542121 3.501480 4.459709 2.503891 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 0.538417 0.825671 -0.034765 2 6 0 -0.402236 -0.368207 0.238939 3 6 0 -1.830640 0.093213 0.402802 4 6 0 -2.828614 -0.242693 -0.388365 5 6 0 2.542655 -0.720883 0.010036 6 6 0 1.995204 0.456767 -0.206393 7 1 0 0.200291 1.337251 -0.930059 8 1 0 -0.332453 -1.076064 -0.579284 9 1 0 -2.005216 0.761375 1.229532 10 1 0 -3.824531 0.126531 -0.233162 11 1 0 3.597143 -0.876440 -0.118869 12 1 0 2.620797 1.275247 -0.522343 13 1 0 1.977315 -1.577864 0.323656 14 1 0 -2.691504 -0.898882 -1.228410 15 1 0 -0.084876 -0.876120 1.144804 16 1 0 0.454310 1.541753 0.780609 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6355762 1.5362787 1.4471969 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2652533593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690766620 A.U. after 13 cycles Convg = 0.2365D-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 -0.000162380 -0.001056797 0.001627436 2 6 -0.000871639 -0.000751580 0.000300550 3 6 -0.000530326 -0.000559849 -0.000836119 4 6 0.000932546 0.000745085 -0.000583562 5 6 0.000156973 -0.000542446 0.000162986 6 6 0.000329248 0.002296547 -0.000951655 7 1 -0.000538378 -0.000606184 -0.000107114 8 1 -0.000131644 0.000128791 -0.000001053 9 1 -0.000475315 -0.000195667 0.000564249 10 1 0.000050229 0.000299988 0.000119467 11 1 -0.000157442 -0.000582007 -0.000216380 12 1 0.000554492 0.000140385 0.000835552 13 1 0.000096263 0.000303047 -0.000679010 14 1 0.000216945 0.000262144 0.000272141 15 1 0.000128268 0.000354570 -0.000473105 16 1 0.000402159 -0.000236029 -0.000034382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002296547 RMS 0.000630208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001905354 RMS 0.000503163 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 Update second derivatives using D2CorX and points 2 3 4 DE= -9.94D-04 DEPred=-1.13D-03 R= 8.83D-01 SS= 1.41D+00 RLast= 5.32D-01 DXNew= 1.4270D+00 1.5951D+00 Trust test= 8.83D-01 RLast= 5.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00237 0.00288 0.01264 0.01357 Eigenvalues --- 0.02678 0.02681 0.02689 0.02750 0.03769 Eigenvalues --- 0.04099 0.05255 0.05356 0.08904 0.09624 Eigenvalues --- 0.12614 0.13009 0.15377 0.16000 0.16000 Eigenvalues --- 0.16010 0.16088 0.16544 0.21492 0.22064 Eigenvalues --- 0.22496 0.26416 0.28139 0.28570 0.31636 Eigenvalues --- 0.37079 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37425 0.37920 Eigenvalues --- 0.54379 0.62031 RFO step: Lambda=-3.67016629D-04 EMin= 1.99216417D-03 Quartic linear search produced a step of 0.07252. Iteration 1 RMS(Cart)= 0.06146451 RMS(Int)= 0.00171393 Iteration 2 RMS(Cart)= 0.00286107 RMS(Int)= 0.00003967 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00003959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91844 -0.00035 -0.00031 -0.00182 -0.00213 2.91631 R2 2.85829 0.00102 -0.00099 0.00036 -0.00064 2.85765 R3 2.05067 0.00062 -0.00007 0.00227 0.00220 2.05288 R4 2.05684 -0.00034 0.00007 -0.00027 -0.00020 2.05664 R5 2.85348 -0.00016 -0.00042 -0.00186 -0.00228 2.85121 R6 2.04878 -0.00016 0.00011 0.00012 0.00023 2.04901 R7 2.05215 -0.00008 0.00015 0.00074 0.00088 2.05303 R8 2.48894 -0.00177 0.00064 -0.00433 -0.00369 2.48525 R9 2.03565 -0.00009 0.00016 0.00012 0.00027 2.03592 R10 2.02850 -0.00005 0.00002 -0.00001 0.00001 2.02851 R11 2.03096 -0.00010 0.00012 -0.00003 0.00009 2.03104 R12 2.48799 -0.00045 0.00063 -0.00221 -0.00158 2.48641 R13 2.02894 -0.00018 0.00002 -0.00032 -0.00029 2.02864 R14 2.02860 -0.00071 0.00033 -0.00118 -0.00085 2.02775 R15 2.03626 -0.00050 0.00014 -0.00093 -0.00078 2.03548 A1 2.00226 0.00191 -0.00110 0.00695 0.00584 2.00810 A2 1.89744 -0.00075 0.00014 -0.00084 -0.00073 1.89671 A3 1.90579 -0.00049 0.00065 -0.00320 -0.00254 1.90324 A4 1.89807 -0.00023 0.00076 0.00414 0.00489 1.90296 A5 1.89641 -0.00085 0.00135 -0.00623 -0.00487 1.89154 A6 1.85857 0.00031 -0.00190 -0.00134 -0.00324 1.85533 A7 1.93818 -0.00022 0.00071 -0.00137 -0.00066 1.93753 A8 1.90898 0.00018 -0.00006 0.00145 0.00139 1.91036 A9 1.90859 -0.00035 -0.00045 -0.00506 -0.00551 1.90308 A10 1.92016 0.00000 0.00054 0.00156 0.00210 1.92226 A11 1.90588 0.00027 -0.00004 0.00200 0.00196 1.90784 A12 1.88112 0.00012 -0.00075 0.00144 0.00069 1.88181 A13 2.18175 -0.00074 0.00076 -0.00145 -0.00074 2.18101 A14 2.01100 0.00090 -0.00090 0.00323 0.00228 2.01329 A15 2.09025 -0.00016 0.00012 -0.00144 -0.00137 2.08888 A16 2.12753 -0.00017 0.00040 -0.00030 0.00007 2.12761 A17 2.12771 -0.00022 0.00056 -0.00043 0.00010 2.12781 A18 2.02794 0.00039 -0.00096 0.00078 -0.00021 2.02773 A19 2.11559 -0.00008 0.00086 0.00062 0.00146 2.11705 A20 2.14494 -0.00011 -0.00005 -0.00058 -0.00066 2.14427 A21 2.02266 0.00020 -0.00081 -0.00002 -0.00085 2.02180 A22 2.21428 0.00011 -0.00103 -0.00001 -0.00121 2.21308 A23 1.99017 0.00081 0.00024 0.00409 0.00416 1.99433 A24 2.07855 -0.00091 0.00077 -0.00345 -0.00284 2.07571 D1 3.13677 -0.00018 0.00858 -0.00714 0.00144 3.13820 D2 -1.02391 -0.00020 0.00967 -0.00510 0.00457 -1.01934 D3 1.03235 -0.00015 0.00846 -0.00546 0.00300 1.03535 D4 -1.01746 0.00027 0.00892 0.00237 0.01129 -1.00617 D5 1.10505 0.00025 0.01001 0.00441 0.01442 1.11947 D6 -3.12187 0.00030 0.00879 0.00406 0.01285 -3.10902 D7 1.00364 -0.00004 0.00709 -0.00144 0.00565 1.00929 D8 3.12615 -0.00006 0.00818 0.00061 0.00879 3.13493 D9 -1.10077 -0.00001 0.00697 0.00025 0.00722 -1.09356 D10 -0.15251 0.00057 0.00940 0.13797 0.14741 -0.00511 D11 3.01021 0.00013 0.01113 0.10241 0.11353 3.12373 D12 -2.28113 0.00040 0.00939 0.13116 0.14057 -2.14056 D13 0.88159 -0.00004 0.01113 0.09560 0.10669 0.98828 D14 1.98569 0.00061 0.01051 0.13388 0.14442 2.13011 D15 -1.13478 0.00017 0.01225 0.09832 0.11054 -1.02424 D16 2.04074 0.00018 -0.00486 -0.02391 -0.02875 2.01198 D17 -1.08015 -0.00005 -0.00309 -0.04266 -0.04576 -1.12591 D18 -0.07522 0.00010 -0.00560 -0.02588 -0.03147 -0.10669 D19 3.08708 -0.00013 -0.00383 -0.04464 -0.04848 3.03860 D20 -2.13644 -0.00022 -0.00498 -0.02976 -0.03474 -2.17117 D21 1.02586 -0.00045 -0.00321 -0.04852 -0.05174 0.97412 D22 -3.12613 -0.00027 0.00169 -0.01547 -0.01376 -3.13989 D23 0.01109 0.00013 0.00103 -0.00029 0.00075 0.01184 D24 -0.00612 -0.00002 -0.00015 0.00413 0.00396 -0.00215 D25 3.13110 0.00038 -0.00081 0.01931 0.01848 -3.13360 D26 -3.11524 -0.00076 0.00166 -0.03806 -0.03636 3.13159 D27 0.00427 -0.00028 -0.00015 -0.00080 -0.00099 0.00328 D28 0.02467 -0.00040 0.00101 -0.02397 -0.02292 0.00175 D29 -3.13901 0.00008 -0.00081 0.01329 0.01244 -3.12656 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.273974 0.001800 NO RMS Displacement 0.061432 0.001200 NO Predicted change in Energy=-2.150819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328244 0.677157 0.291816 2 6 0 -0.325167 0.293830 1.636330 3 6 0 -1.828336 0.249179 1.514050 4 6 0 -2.563844 -0.832351 1.651553 5 6 0 2.624628 0.534386 1.344402 6 6 0 1.838380 0.753448 0.312399 7 1 0 0.020108 -0.041708 -0.462114 8 1 0 0.051882 -0.670136 1.959273 9 1 0 -2.301456 1.191696 1.293750 10 1 0 -3.632438 -0.808045 1.552607 11 1 0 3.692258 0.604690 1.256947 12 1 0 2.281899 1.004874 -0.636433 13 1 0 2.251401 0.266873 2.314225 14 1 0 -2.130278 -1.789272 1.878446 15 1 0 -0.047451 1.028042 2.387400 16 1 0 -0.059706 1.641942 -0.029340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543245 0.000000 3 C 2.515523 1.508794 0.000000 4 C 3.534356 2.506031 1.315138 0.000000 5 C 2.530158 2.973951 4.465312 5.374249 0.000000 6 C 1.512202 2.577786 3.891408 4.866999 1.315753 7 H 1.086336 2.152968 2.721504 3.430673 3.221632 8 H 2.161478 1.084292 2.139762 2.638756 2.906537 9 H 2.860760 2.197554 1.077364 2.072109 4.970003 10 H 4.413890 3.487001 2.091410 1.073440 6.402839 11 H 3.500474 4.047255 5.538000 6.431144 1.073510 12 H 2.187650 3.530982 4.699966 5.664936 2.064590 13 H 2.820816 2.664389 4.157504 4.983374 1.073041 14 H 3.826878 2.767012 2.092662 1.074783 5.319184 15 H 2.157716 1.086416 2.130942 3.214773 2.910592 16 H 1.088327 2.159244 2.729449 3.901056 3.212398 6 7 8 9 10 6 C 0.000000 7 H 2.130319 0.000000 8 H 2.816090 2.501809 0.000000 9 H 4.277074 3.161329 3.073685 0.000000 10 H 5.822906 4.241164 3.709260 2.416088 0.000000 11 H 2.085944 4.105812 3.920558 6.022503 7.465548 12 H 1.077128 2.498283 3.810029 4.976711 6.561856 13 H 2.101107 3.575185 2.416994 4.756593 6.029516 14 H 4.966707 3.627170 2.453736 3.042588 1.823584 15 H 2.817337 3.044447 1.754129 2.510656 4.113420 16 H 2.123427 1.740213 3.051678 2.641729 4.611877 11 12 13 14 15 11 H 0.000000 12 H 2.394608 0.000000 13 H 1.818798 3.041703 0.000000 14 H 6.326076 5.796480 4.859706 0.000000 15 H 3.929704 3.817063 2.422695 3.540404 0.000000 16 H 4.099715 2.501506 3.567117 4.438484 2.493522 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 0.535790 0.821967 -0.075324 2 6 0 -0.403358 -0.344394 0.297780 3 6 0 -1.835011 0.122550 0.391555 4 6 0 -2.809551 -0.271552 -0.398726 5 6 0 2.529950 -0.733463 -0.000065 6 6 0 1.998354 0.455095 -0.189641 7 1 0 0.202985 1.248853 -1.017203 8 1 0 -0.314950 -1.130610 -0.443663 9 1 0 -2.037647 0.834718 1.174159 10 1 0 -3.812546 0.094698 -0.288573 11 1 0 3.584752 -0.897232 -0.114066 12 1 0 2.639893 1.274522 -0.467441 13 1 0 1.948666 -1.595732 0.264546 14 1 0 -2.649239 -0.985589 -1.185879 15 1 0 -0.095766 -0.754577 1.255609 16 1 0 0.436812 1.609732 0.669045 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4683982 1.5451102 1.4538617 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4251845634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690926811 A.U. after 11 cycles Convg = 0.3728D-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 -0.000810398 0.001352617 0.000056682 2 6 0.000771244 -0.000367565 0.000339468 3 6 0.000039600 0.001576085 0.000498000 4 6 -0.000671565 -0.001294470 0.000578545 5 6 0.000740927 -0.000937231 0.001012035 6 6 -0.000003643 -0.000916835 -0.001428360 7 1 0.000484123 -0.000392605 0.000050406 8 1 -0.000755953 0.000017861 -0.000078912 9 1 -0.000030698 -0.000349773 -0.000315043 10 1 0.000059335 0.000143335 -0.000344993 11 1 -0.000094677 0.000360330 -0.000169019 12 1 0.000028964 0.000542546 0.000385922 13 1 -0.000071302 0.000561906 -0.000185285 14 1 0.000208777 0.000146561 -0.000232198 15 1 0.000188269 -0.000177894 -0.000279563 16 1 -0.000083003 -0.000264868 0.000112314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576085 RMS 0.000586609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001051910 RMS 0.000311329 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 4 5 DE= -1.60D-04 DEPred=-2.15D-04 R= 7.45D-01 SS= 1.41D+00 RLast= 3.35D-01 DXNew= 2.4000D+00 1.0059D+00 Trust test= 7.45D-01 RLast= 3.35D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00172 0.00237 0.00359 0.01259 0.01582 Eigenvalues --- 0.02637 0.02682 0.02685 0.03063 0.03883 Eigenvalues --- 0.04121 0.05261 0.05347 0.08937 0.09681 Eigenvalues --- 0.12541 0.13139 0.15184 0.15997 0.16000 Eigenvalues --- 0.16002 0.16080 0.16400 0.21194 0.21962 Eigenvalues --- 0.22316 0.26235 0.28194 0.28581 0.31039 Eigenvalues --- 0.37012 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37398 0.37628 Eigenvalues --- 0.54347 0.63202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.96677024D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84456 0.15544 Iteration 1 RMS(Cart)= 0.02346111 RMS(Int)= 0.00019617 Iteration 2 RMS(Cart)= 0.00029595 RMS(Int)= 0.00001397 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001397 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91631 0.00030 0.00033 0.00036 0.00069 2.91700 R2 2.85765 0.00057 0.00010 0.00145 0.00155 2.85920 R3 2.05288 0.00009 -0.00034 0.00114 0.00080 2.05368 R4 2.05664 -0.00024 0.00003 -0.00043 -0.00040 2.05624 R5 2.85121 0.00037 0.00035 0.00024 0.00059 2.85180 R6 2.04901 -0.00030 -0.00004 -0.00051 -0.00054 2.04847 R7 2.05303 -0.00027 -0.00014 -0.00016 -0.00030 2.05273 R8 2.48525 0.00105 0.00057 -0.00032 0.00025 2.48550 R9 2.03592 -0.00023 -0.00004 -0.00043 -0.00048 2.03545 R10 2.02851 -0.00002 0.00000 -0.00003 -0.00003 2.02848 R11 2.03104 -0.00010 -0.00001 -0.00020 -0.00021 2.03083 R12 2.48641 0.00086 0.00025 -0.00001 0.00023 2.48665 R13 2.02864 -0.00006 0.00005 -0.00019 -0.00014 2.02850 R14 2.02775 -0.00028 0.00013 -0.00098 -0.00085 2.02690 R15 2.03548 -0.00020 0.00012 -0.00069 -0.00057 2.03491 A1 2.00810 0.00061 -0.00091 0.00505 0.00414 2.01224 A2 1.89671 -0.00008 0.00011 -0.00137 -0.00125 1.89547 A3 1.90324 -0.00025 0.00040 -0.00087 -0.00048 1.90276 A4 1.90296 -0.00046 -0.00076 -0.00282 -0.00357 1.89939 A5 1.89154 -0.00005 0.00076 -0.00105 -0.00030 1.89124 A6 1.85533 0.00021 0.00050 0.00079 0.00129 1.85662 A7 1.93753 -0.00015 0.00010 -0.00147 -0.00136 1.93616 A8 1.91036 0.00044 -0.00022 0.00319 0.00297 1.91333 A9 1.90308 -0.00018 0.00086 -0.00221 -0.00136 1.90173 A10 1.92226 -0.00040 -0.00033 -0.00335 -0.00367 1.91858 A11 1.90784 0.00026 -0.00030 0.00223 0.00193 1.90977 A12 1.88181 0.00005 -0.00011 0.00171 0.00160 1.88341 A13 2.18101 -0.00053 0.00012 -0.00213 -0.00205 2.17896 A14 2.01329 0.00045 -0.00035 0.00259 0.00221 2.01550 A15 2.08888 0.00008 0.00021 -0.00051 -0.00033 2.08856 A16 2.12761 -0.00011 -0.00001 -0.00050 -0.00053 2.12708 A17 2.12781 -0.00020 -0.00002 -0.00105 -0.00108 2.12673 A18 2.02773 0.00031 0.00003 0.00163 0.00165 2.02937 A19 2.11705 -0.00024 -0.00023 -0.00110 -0.00138 2.11567 A20 2.14427 -0.00003 0.00010 0.00006 0.00012 2.14440 A21 2.02180 0.00028 0.00013 0.00120 0.00129 2.02309 A22 2.21308 0.00017 0.00019 0.00151 0.00167 2.21475 A23 1.99433 0.00007 -0.00065 0.00095 0.00028 1.99461 A24 2.07571 -0.00024 0.00044 -0.00232 -0.00190 2.07380 D1 3.13820 0.00016 -0.00022 -0.03099 -0.03121 3.10699 D2 -1.01934 -0.00015 -0.00071 -0.03401 -0.03473 -1.05407 D3 1.03535 0.00006 -0.00047 -0.03141 -0.03187 1.00348 D4 -1.00617 -0.00008 -0.00175 -0.03220 -0.03395 -1.04012 D5 1.11947 -0.00039 -0.00224 -0.03522 -0.03746 1.08201 D6 -3.10902 -0.00018 -0.00200 -0.03261 -0.03461 3.13956 D7 1.00929 -0.00001 -0.00088 -0.03247 -0.03335 0.97594 D8 3.13493 -0.00032 -0.00137 -0.03550 -0.03686 3.09807 D9 -1.09356 -0.00011 -0.00112 -0.03289 -0.03401 -1.12757 D10 -0.00511 -0.00022 -0.02291 0.04028 0.01735 0.01225 D11 3.12373 0.00016 -0.01765 0.05397 0.03633 -3.12313 D12 -2.14056 -0.00018 -0.02185 0.04069 0.01884 -2.12173 D13 0.98828 0.00020 -0.01658 0.05438 0.03781 1.02608 D14 2.13011 -0.00016 -0.02245 0.04182 0.01936 2.14947 D15 -1.02424 0.00022 -0.01718 0.05551 0.03833 -0.98591 D16 2.01198 -0.00003 0.00447 -0.02173 -0.01727 1.99472 D17 -1.12591 0.00026 0.00711 -0.00809 -0.00097 -1.12688 D18 -0.10669 -0.00022 0.00489 -0.02252 -0.01764 -0.12433 D19 3.03860 0.00008 0.00754 -0.00888 -0.00134 3.03726 D20 -2.17117 -0.00019 0.00540 -0.02396 -0.01856 -2.18973 D21 0.97412 0.00011 0.00804 -0.01032 -0.00227 0.97185 D22 -3.13989 0.00043 0.00214 0.01356 0.01569 -3.12420 D23 0.01184 -0.00003 -0.00012 0.00423 0.00410 0.01594 D24 -0.00215 0.00012 -0.00062 -0.00062 -0.00123 -0.00338 D25 -3.13360 -0.00034 -0.00287 -0.00996 -0.01282 3.13676 D26 3.13159 0.00047 0.00565 0.00939 0.01503 -3.13657 D27 0.00328 0.00007 0.00015 -0.00489 -0.00473 -0.00145 D28 0.00175 -0.00023 0.00356 -0.00776 -0.00421 -0.00247 D29 -3.12656 -0.00062 -0.00193 -0.02205 -0.02397 3.13265 Item Value Threshold Converged? Maximum Force 0.001052 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.074225 0.001800 NO RMS Displacement 0.023516 0.001200 NO Predicted change in Energy=-5.253513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328758 0.655521 0.294604 2 6 0 -0.323289 0.280258 1.642470 3 6 0 -1.827673 0.256407 1.525559 4 6 0 -2.573932 -0.819791 1.647348 5 6 0 2.632078 0.543157 1.340285 6 6 0 1.838442 0.754431 0.312163 7 1 0 0.034089 -0.079562 -0.449619 8 1 0 0.037720 -0.689995 1.963948 9 1 0 -2.290643 1.204397 1.308437 10 1 0 -3.641340 -0.784551 1.539458 11 1 0 3.697034 0.643968 1.251027 12 1 0 2.274885 1.034508 -0.631572 13 1 0 2.266839 0.269616 2.310969 14 1 0 -2.148758 -1.783781 1.859159 15 1 0 -0.030743 1.010533 2.391518 16 1 0 -0.073343 1.609490 -0.040443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543610 0.000000 3 C 2.514903 1.509108 0.000000 4 C 3.525915 2.505100 1.315271 0.000000 5 C 2.532066 2.982386 4.472799 5.390219 0.000000 6 C 1.513023 2.582177 3.893682 4.871339 1.315876 7 H 1.086759 2.152678 2.735025 3.427387 3.215756 8 H 2.163753 1.084005 2.137183 2.633972 2.939441 9 H 2.861885 2.199112 1.077112 2.071823 4.967035 10 H 4.402857 3.486243 2.091214 1.073425 6.415470 11 H 3.501452 4.055677 5.545084 6.451719 1.073434 12 H 2.188342 3.534214 4.699961 5.669473 2.063306 13 H 2.823262 2.675027 4.169181 5.006023 1.072590 14 H 3.812626 2.763973 2.092069 1.074670 5.342309 15 H 2.156925 1.086259 2.132498 3.220510 2.900715 16 H 1.088116 2.159056 2.713092 3.873369 3.219127 6 7 8 9 10 6 C 0.000000 7 H 2.128743 0.000000 8 H 2.838549 2.489568 0.000000 9 H 4.271344 3.184916 3.072408 0.000000 10 H 5.822606 4.238185 3.704675 2.415299 0.000000 11 H 2.085193 4.102787 3.959582 6.014121 7.481684 12 H 1.076829 2.509068 3.836083 4.963521 6.559273 13 H 2.100903 3.567624 2.451581 4.759152 6.050874 14 H 4.973277 3.605501 2.447046 3.041815 1.824410 15 H 2.807696 3.043776 1.754793 2.513523 4.121255 16 H 2.123766 1.741224 3.052465 2.626784 4.578004 11 12 13 14 15 11 H 0.000000 12 H 2.391487 0.000000 13 H 1.819086 3.040340 0.000000 14 H 6.359015 5.806471 4.890610 0.000000 15 H 3.915535 3.802048 2.415435 3.546489 0.000000 16 H 4.100716 2.488818 3.577827 4.407961 2.504995 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 0.530492 0.813567 -0.078917 2 6 0 -0.405220 -0.359819 0.282112 3 6 0 -1.834732 0.108260 0.403779 4 6 0 -2.814853 -0.254610 -0.394735 5 6 0 2.540774 -0.724223 -0.005916 6 6 0 1.998672 0.462127 -0.179784 7 1 0 0.205541 1.237558 -1.025322 8 1 0 -0.332139 -1.130526 -0.476661 9 1 0 -2.028119 0.803755 1.203190 10 1 0 -3.813164 0.120811 -0.273588 11 1 0 3.600450 -0.870252 -0.095487 12 1 0 2.638463 1.295833 -0.414651 13 1 0 1.966292 -1.596638 0.237624 14 1 0 -2.660471 -0.942593 -1.205760 15 1 0 -0.084201 -0.789488 1.226723 16 1 0 0.416556 1.599731 0.664697 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5853801 1.5398900 1.4506218 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3520759215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690959121 A.U. after 10 cycles Convg = 0.7075D-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 -0.000436747 0.000183378 -0.000521953 2 6 0.000777961 0.000080244 0.000655285 3 6 0.000185024 0.000940082 -0.000720374 4 6 -0.000540945 -0.001045629 -0.000115302 5 6 0.000383053 0.000321058 0.000855883 6 6 -0.000339074 0.000661942 -0.000299572 7 1 0.000057052 0.000043240 0.000066122 8 1 -0.000063481 0.000064173 -0.000016868 9 1 0.000014812 -0.000044786 0.000192799 10 1 0.000021659 0.000081655 0.000130027 11 1 0.000006271 -0.000155651 -0.000134937 12 1 -0.000049007 -0.000430213 -0.000182536 13 1 -0.000152626 -0.000358358 -0.000037200 14 1 0.000040948 0.000070330 0.000143900 15 1 0.000040567 -0.000196731 -0.000110448 16 1 0.000054532 -0.000214735 0.000095176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045629 RMS 0.000371793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001017297 RMS 0.000230038 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 4 5 6 DE= -3.23D-05 DEPred=-5.25D-05 R= 6.15D-01 SS= 1.41D+00 RLast= 1.35D-01 DXNew= 2.4000D+00 4.0419D-01 Trust test= 6.15D-01 RLast= 1.35D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00237 0.00358 0.01255 0.01693 Eigenvalues --- 0.02653 0.02681 0.02703 0.03655 0.03997 Eigenvalues --- 0.04129 0.05203 0.05352 0.08929 0.09720 Eigenvalues --- 0.12193 0.13134 0.14747 0.15992 0.16000 Eigenvalues --- 0.16002 0.16074 0.16398 0.20631 0.21963 Eigenvalues --- 0.22402 0.26882 0.28121 0.28584 0.32382 Eigenvalues --- 0.36795 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37243 0.37449 0.37893 Eigenvalues --- 0.54523 0.63538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.30154300D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70717 0.25915 0.03369 Iteration 1 RMS(Cart)= 0.00547428 RMS(Int)= 0.00002645 Iteration 2 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91700 -0.00005 -0.00013 0.00023 0.00010 2.91710 R2 2.85920 -0.00015 -0.00043 0.00067 0.00024 2.85943 R3 2.05368 -0.00009 -0.00031 0.00008 -0.00023 2.05345 R4 2.05624 -0.00024 0.00012 -0.00070 -0.00057 2.05567 R5 2.85180 0.00031 -0.00010 0.00116 0.00106 2.85286 R6 2.04847 -0.00008 0.00015 -0.00046 -0.00031 2.04817 R7 2.05273 -0.00020 0.00006 -0.00061 -0.00055 2.05218 R8 2.48550 0.00102 0.00005 0.00157 0.00162 2.48712 R9 2.03545 -0.00008 0.00013 -0.00040 -0.00027 2.03517 R10 2.02848 -0.00003 0.00001 -0.00009 -0.00008 2.02840 R11 2.03083 -0.00002 0.00006 -0.00016 -0.00010 2.03073 R12 2.48665 0.00071 -0.00002 0.00119 0.00118 2.48782 R13 2.02850 0.00000 0.00005 -0.00007 -0.00002 2.02847 R14 2.02690 0.00011 0.00028 -0.00023 0.00005 2.02695 R15 2.03491 0.00003 0.00019 -0.00024 -0.00004 2.03487 A1 2.01224 -0.00071 -0.00141 -0.00038 -0.00179 2.01045 A2 1.89547 0.00018 0.00039 -0.00064 -0.00025 1.89522 A3 1.90276 0.00020 0.00023 0.00072 0.00095 1.90371 A4 1.89939 0.00018 0.00088 -0.00175 -0.00087 1.89852 A5 1.89124 0.00027 0.00025 0.00123 0.00148 1.89272 A6 1.85662 -0.00008 -0.00027 0.00093 0.00066 1.85728 A7 1.93616 -0.00033 0.00042 -0.00169 -0.00127 1.93490 A8 1.91333 0.00011 -0.00092 0.00122 0.00030 1.91363 A9 1.90173 0.00008 0.00058 0.00013 0.00071 1.90244 A10 1.91858 0.00003 0.00100 -0.00215 -0.00115 1.91744 A11 1.90977 0.00019 -0.00063 0.00189 0.00126 1.91103 A12 1.88341 -0.00007 -0.00049 0.00070 0.00020 1.88361 A13 2.17896 -0.00022 0.00062 -0.00175 -0.00112 2.17784 A14 2.01550 0.00012 -0.00072 0.00154 0.00082 2.01632 A15 2.08856 0.00010 0.00014 0.00022 0.00036 2.08892 A16 2.12708 -0.00003 0.00015 -0.00046 -0.00030 2.12677 A17 2.12673 -0.00005 0.00031 -0.00079 -0.00048 2.12626 A18 2.02937 0.00009 -0.00048 0.00125 0.00078 2.03015 A19 2.11567 -0.00002 0.00035 -0.00084 -0.00048 2.11519 A20 2.14440 -0.00014 -0.00001 -0.00052 -0.00053 2.14387 A21 2.02309 0.00016 -0.00035 0.00137 0.00103 2.02412 A22 2.21475 -0.00041 -0.00045 -0.00048 -0.00093 2.21382 A23 1.99461 0.00010 -0.00022 0.00043 0.00021 1.99482 A24 2.07380 0.00031 0.00065 0.00007 0.00073 2.07453 D1 3.10699 0.00011 0.00909 -0.00394 0.00515 3.11214 D2 -1.05407 0.00001 0.01001 -0.00693 0.00309 -1.05098 D3 1.00348 0.00003 0.00923 -0.00531 0.00392 1.00740 D4 -1.04012 -0.00001 0.00956 -0.00698 0.00258 -1.03754 D5 1.08201 -0.00011 0.01048 -0.00997 0.00051 1.08252 D6 3.13956 -0.00009 0.00970 -0.00836 0.00135 3.14090 D7 0.97594 0.00011 0.00958 -0.00585 0.00373 0.97967 D8 3.09807 0.00000 0.01050 -0.00883 0.00166 3.09973 D9 -1.12757 0.00003 0.00972 -0.00722 0.00250 -1.12507 D10 0.01225 0.00006 -0.01005 0.00259 -0.00746 0.00479 D11 -3.12313 -0.00018 -0.01446 -0.00253 -0.01699 -3.14012 D12 -2.12173 0.00018 -0.01025 0.00504 -0.00521 -2.12694 D13 1.02608 -0.00006 -0.01466 -0.00008 -0.01474 1.01134 D14 2.14947 0.00003 -0.01053 0.00421 -0.00632 2.14315 D15 -0.98591 -0.00021 -0.01495 -0.00090 -0.01585 -1.00176 D16 1.99472 0.00005 0.00602 -0.00333 0.00270 1.99742 D17 -1.12688 -0.00008 0.00183 -0.00352 -0.00169 -1.12857 D18 -0.12433 0.00010 0.00622 -0.00231 0.00392 -0.12041 D19 3.03726 -0.00002 0.00203 -0.00250 -0.00048 3.03678 D20 -2.18973 0.00006 0.00661 -0.00301 0.00360 -2.18613 D21 0.97185 -0.00007 0.00241 -0.00320 -0.00080 0.97106 D22 -3.12420 -0.00019 -0.00413 -0.00019 -0.00432 -3.12852 D23 0.01594 0.00006 -0.00123 0.00142 0.00019 0.01613 D24 -0.00338 -0.00005 0.00023 0.00002 0.00025 -0.00313 D25 3.13676 0.00020 0.00313 0.00163 0.00476 3.14152 D26 -3.13657 -0.00029 -0.00318 -0.00460 -0.00777 3.13884 D27 -0.00145 -0.00003 0.00142 0.00072 0.00214 0.00070 D28 -0.00247 0.00017 0.00201 -0.00092 0.00109 -0.00138 D29 3.13265 0.00042 0.00660 0.00440 0.01100 -3.13953 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.024819 0.001800 NO RMS Displacement 0.005478 0.001200 NO Predicted change in Energy=-1.136408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327977 0.660844 0.294090 2 6 0 -0.322702 0.282321 1.641769 3 6 0 -1.827520 0.256212 1.523674 4 6 0 -2.571638 -0.822399 1.646462 5 6 0 2.629993 0.544909 1.342434 6 6 0 1.838075 0.755179 0.311987 7 1 0 0.032128 -0.072290 -0.451413 8 1 0 0.038513 -0.688471 1.960833 9 1 0 -2.292727 1.203568 1.309301 10 1 0 -3.639374 -0.788960 1.541707 11 1 0 3.695791 0.635095 1.252006 12 1 0 2.276598 1.021374 -0.634770 13 1 0 2.262063 0.275161 2.313190 14 1 0 -2.143744 -1.784767 1.859908 15 1 0 -0.030684 1.010781 2.392365 16 1 0 -0.072627 1.616047 -0.038234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543665 0.000000 3 C 2.514314 1.509670 0.000000 4 C 3.526569 2.505622 1.316127 0.000000 5 C 2.532142 2.979423 4.470528 5.386922 0.000000 6 C 1.513148 2.580867 3.892781 4.869820 1.316498 7 H 1.086639 2.152455 2.732613 3.426856 3.216787 8 H 2.163902 1.083843 2.136729 2.632424 2.935884 9 H 2.862393 2.200052 1.076967 2.072682 4.966699 10 H 4.404357 3.486828 2.091775 1.073384 6.412791 11 H 3.501491 4.052734 5.542952 6.446747 1.073423 12 H 2.188581 3.533439 4.699802 5.666473 2.064278 13 H 2.822447 2.670556 4.165140 5.001383 1.072615 14 H 3.813424 2.763445 2.092521 1.074618 5.337016 15 H 2.157279 1.085967 2.133687 3.220772 2.898032 16 H 1.087812 2.159577 2.714472 3.876761 3.218343 6 7 8 9 10 6 C 0.000000 7 H 2.128128 0.000000 8 H 2.835709 2.489709 0.000000 9 H 4.273080 3.183218 3.072293 0.000000 10 H 5.822287 4.238641 3.703055 2.416121 0.000000 11 H 2.085465 4.101762 3.953473 6.015712 7.477734 12 H 1.076806 2.503470 3.830111 4.969038 6.558436 13 H 2.101189 3.568803 2.448861 4.755612 6.046032 14 H 4.970138 3.606827 2.444237 3.042287 1.824772 15 H 2.808125 3.043692 1.754556 2.515360 4.121327 16 H 2.124743 1.741313 3.052773 2.629607 4.582789 11 12 13 14 15 11 H 0.000000 12 H 2.392331 0.000000 13 H 1.819681 3.040972 0.000000 14 H 6.350232 5.799764 4.884660 0.000000 15 H 3.915121 3.806207 2.409169 3.544520 0.000000 16 H 4.102189 2.495666 3.574625 4.411123 2.505178 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 0.530873 0.815760 -0.076078 2 6 0 -0.404153 -0.358675 0.283546 3 6 0 -1.834300 0.109868 0.402929 4 6 0 -2.813499 -0.256195 -0.396668 5 6 0 2.538560 -0.725591 -0.004161 6 6 0 1.998278 0.461807 -0.181218 7 1 0 0.205019 1.240966 -1.021490 8 1 0 -0.331028 -1.128372 -0.476017 9 1 0 -2.029989 0.804137 1.202651 10 1 0 -3.812967 0.116033 -0.275572 11 1 0 3.596773 -0.875366 -0.104107 12 1 0 2.637372 1.291616 -0.431192 13 1 0 1.962393 -1.595524 0.244337 14 1 0 -2.656864 -0.946516 -1.205201 15 1 0 -0.083884 -0.789314 1.227633 16 1 0 0.418627 1.600492 0.668860 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5556938 1.5412624 1.4516922 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3541512515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690970133 A.U. after 10 cycles Convg = 0.2021D-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 0.000003564 -0.000012219 -0.000139094 2 6 0.000099393 0.000040539 0.000084214 3 6 -0.000163647 0.000006733 0.000013141 4 6 0.000067964 0.000061692 0.000027342 5 6 -0.000048946 -0.000043574 -0.000057112 6 6 0.000058500 -0.000111729 0.000074015 7 1 0.000005508 0.000034998 0.000013436 8 1 0.000074080 0.000008827 -0.000040292 9 1 0.000000224 -0.000017775 -0.000002515 10 1 0.000015302 0.000011667 -0.000021479 11 1 -0.000006336 0.000045394 -0.000003495 12 1 -0.000000893 0.000043673 -0.000019181 13 1 -0.000063411 0.000013749 0.000025227 14 1 0.000014916 0.000009381 -0.000005653 15 1 -0.000046061 -0.000039278 -0.000012384 16 1 -0.000010158 -0.000052078 0.000063831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163647 RMS 0.000052698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000202851 RMS 0.000052315 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.10D-05 DEPred=-1.14D-05 R= 9.69D-01 SS= 1.41D+00 RLast= 3.54D-02 DXNew= 2.4000D+00 1.0631D-01 Trust test= 9.69D-01 RLast= 3.54D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00238 0.00361 0.01264 0.01720 Eigenvalues --- 0.02658 0.02682 0.02701 0.03807 0.04053 Eigenvalues --- 0.04280 0.05174 0.05351 0.08925 0.09707 Eigenvalues --- 0.12613 0.13067 0.14491 0.15989 0.16000 Eigenvalues --- 0.16002 0.16046 0.16411 0.20462 0.21974 Eigenvalues --- 0.22620 0.26010 0.28010 0.28574 0.31347 Eigenvalues --- 0.36687 0.37179 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37239 0.37401 0.37733 Eigenvalues --- 0.54499 0.64787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.84340941D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89263 0.06471 0.02628 0.01639 Iteration 1 RMS(Cart)= 0.00151994 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91710 -0.00001 -0.00001 0.00000 -0.00001 2.91709 R2 2.85943 -0.00006 -0.00008 -0.00001 -0.00009 2.85934 R3 2.05345 -0.00003 -0.00005 -0.00004 -0.00009 2.05336 R4 2.05567 -0.00006 0.00008 -0.00026 -0.00018 2.05549 R5 2.85286 0.00006 -0.00010 0.00034 0.00024 2.85311 R6 2.04817 0.00000 0.00005 -0.00005 0.00000 2.04817 R7 2.05218 -0.00005 0.00006 -0.00021 -0.00015 2.05203 R8 2.48712 -0.00012 -0.00012 -0.00006 -0.00019 2.48693 R9 2.03517 -0.00002 0.00005 -0.00009 -0.00005 2.03512 R10 2.02840 -0.00001 0.00001 -0.00004 -0.00003 2.02837 R11 2.03073 0.00000 0.00002 -0.00003 -0.00002 2.03072 R12 2.48782 -0.00010 -0.00011 -0.00003 -0.00014 2.48768 R13 2.02847 0.00000 0.00001 -0.00002 -0.00001 2.02847 R14 2.02695 0.00004 0.00005 0.00002 0.00007 2.02702 R15 2.03487 0.00003 0.00004 0.00001 0.00005 2.03492 A1 2.01045 -0.00020 -0.00008 -0.00071 -0.00079 2.00966 A2 1.89522 0.00008 0.00009 0.00027 0.00036 1.89558 A3 1.90371 0.00000 -0.00004 -0.00033 -0.00037 1.90334 A4 1.89852 0.00006 0.00017 0.00015 0.00031 1.89883 A5 1.89272 0.00010 -0.00007 0.00040 0.00034 1.89306 A6 1.85728 -0.00002 -0.00007 0.00029 0.00022 1.85750 A7 1.93490 0.00002 0.00020 -0.00015 0.00005 1.93495 A8 1.91363 -0.00008 -0.00018 -0.00041 -0.00059 1.91304 A9 1.90244 0.00004 0.00007 0.00023 0.00030 1.90273 A10 1.91744 0.00006 0.00025 0.00020 0.00044 1.91788 A11 1.91103 -0.00004 -0.00025 0.00003 -0.00022 1.91081 A12 1.88361 0.00000 -0.00010 0.00012 0.00002 1.88363 A13 2.17784 -0.00007 0.00022 -0.00055 -0.00033 2.17751 A14 2.01632 0.00004 -0.00022 0.00046 0.00024 2.01656 A15 2.08892 0.00003 0.00000 0.00009 0.00009 2.08901 A16 2.12677 -0.00001 0.00005 -0.00013 -0.00008 2.12670 A17 2.12626 -0.00001 0.00010 -0.00020 -0.00011 2.12615 A18 2.03015 0.00002 -0.00015 0.00033 0.00018 2.03034 A19 2.11519 0.00001 0.00009 -0.00005 0.00004 2.11523 A20 2.14387 -0.00006 0.00006 -0.00039 -0.00033 2.14354 A21 2.02412 0.00004 -0.00015 0.00044 0.00029 2.02441 A22 2.21382 -0.00016 0.00005 -0.00063 -0.00058 2.21325 A23 1.99482 0.00007 -0.00010 0.00038 0.00028 1.99510 A24 2.07453 0.00009 0.00005 0.00025 0.00030 2.07483 D1 3.11214 -0.00002 0.00076 0.00051 0.00127 3.11341 D2 -1.05098 0.00002 0.00108 0.00039 0.00146 -1.04952 D3 1.00740 0.00000 0.00089 0.00043 0.00132 1.00872 D4 -1.03754 -0.00002 0.00099 0.00042 0.00141 -1.03614 D5 1.08252 0.00001 0.00131 0.00029 0.00160 1.08412 D6 3.14090 -0.00001 0.00112 0.00034 0.00146 -3.14082 D7 0.97967 0.00000 0.00093 0.00074 0.00167 0.98134 D8 3.09973 0.00003 0.00125 0.00061 0.00186 3.10160 D9 -1.12507 0.00001 0.00106 0.00066 0.00172 -1.12335 D10 0.00479 0.00001 -0.00235 0.00130 -0.00106 0.00373 D11 -3.14012 0.00004 -0.00159 0.00191 0.00032 -3.13979 D12 -2.12694 0.00000 -0.00255 0.00133 -0.00122 -2.12816 D13 1.01134 0.00004 -0.00178 0.00194 0.00016 1.01150 D14 2.14315 -0.00006 -0.00251 0.00069 -0.00183 2.14132 D15 -1.00176 -0.00002 -0.00174 0.00130 -0.00045 -1.00220 D16 1.99742 -0.00003 0.00092 0.00015 0.00107 1.99849 D17 -1.12857 -0.00002 0.00097 0.00000 0.00097 -1.12760 D18 -0.12041 0.00002 0.00085 0.00064 0.00149 -0.11892 D19 3.03678 0.00003 0.00090 0.00048 0.00139 3.03817 D20 -2.18613 0.00001 0.00097 0.00035 0.00133 -2.18481 D21 0.97106 0.00001 0.00103 0.00020 0.00123 0.97229 D22 -3.12852 0.00002 0.00002 0.00030 0.00032 -3.12820 D23 0.01613 0.00000 -0.00021 0.00025 0.00004 0.01617 D24 -0.00313 0.00001 -0.00004 0.00047 0.00043 -0.00271 D25 3.14152 -0.00001 -0.00027 0.00041 0.00015 -3.14152 D26 3.13884 0.00005 0.00079 0.00084 0.00163 3.14047 D27 0.00070 0.00002 -0.00001 0.00020 0.00019 0.00089 D28 -0.00138 0.00000 0.00044 -0.00001 0.00043 -0.00095 D29 -3.13953 -0.00004 -0.00036 -0.00064 -0.00101 -3.14054 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.005081 0.001800 NO RMS Displacement 0.001520 0.001200 NO Predicted change in Energy=-5.022730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327899 0.661622 0.293291 2 6 0 -0.322380 0.282797 1.641072 3 6 0 -1.827346 0.256186 1.523349 4 6 0 -2.570746 -0.822649 1.647452 5 6 0 2.628773 0.543696 1.342783 6 6 0 1.838036 0.754469 0.311625 7 1 0 0.031202 -0.070530 -0.452772 8 1 0 0.039729 -0.687850 1.959564 9 1 0 -2.293076 1.203089 1.308241 10 1 0 -3.638483 -0.789909 1.542675 11 1 0 3.694658 0.634084 1.253656 12 1 0 2.277318 1.021156 -0.634674 13 1 0 2.259375 0.274345 2.313132 14 1 0 -2.142132 -1.784488 1.861798 15 1 0 -0.030682 1.011118 2.391812 16 1 0 -0.072021 1.617470 -0.037696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543660 0.000000 3 C 2.514459 1.509799 0.000000 4 C 3.526891 2.505435 1.316028 0.000000 5 C 2.531671 2.977641 4.469034 5.384674 0.000000 6 C 1.513100 2.580175 3.892504 4.869199 1.316426 7 H 1.086593 2.152683 2.732398 3.427354 3.216934 8 H 2.163466 1.083843 2.137161 2.632520 2.932622 9 H 2.862311 2.200309 1.076941 2.072626 4.965943 10 H 4.404553 3.486678 2.091627 1.073365 6.410691 11 H 3.501161 4.050936 5.541487 6.444567 1.073418 12 H 2.188748 3.533076 4.700055 5.666696 2.064419 13 H 2.821408 2.667807 4.162376 4.997659 1.072652 14 H 3.813754 2.762948 2.092363 1.074610 5.333980 15 H 2.157434 1.085887 2.133578 3.220047 2.896833 16 H 1.087720 2.159234 2.714981 3.877826 3.217608 6 7 8 9 10 6 C 0.000000 7 H 2.128280 0.000000 8 H 2.833708 2.490085 0.000000 9 H 4.273241 3.182065 3.072760 0.000000 10 H 5.821757 4.238620 3.703169 2.416013 0.000000 11 H 2.085416 4.102352 3.950231 6.014957 7.475711 12 H 1.076835 2.503978 3.828522 4.969560 6.558774 13 H 2.100970 3.568462 2.444925 4.753649 6.042431 14 H 4.969012 3.608083 2.443908 3.042174 1.824855 15 H 2.808052 3.043921 1.754506 2.515831 4.120797 16 H 2.124880 1.741346 3.052218 2.629894 4.583961 11 12 13 14 15 11 H 0.000000 12 H 2.392586 0.000000 13 H 1.819874 3.040989 0.000000 14 H 6.347239 5.799616 4.880139 0.000000 15 H 3.913529 3.806125 2.406945 3.543240 0.000000 16 H 4.101526 2.496271 3.572924 4.412114 2.504373 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 0.531246 0.816617 -0.076235 2 6 0 -0.403707 -0.357683 0.283995 3 6 0 -1.834115 0.110687 0.402550 4 6 0 -2.812854 -0.257325 -0.396554 5 6 0 2.536946 -0.726525 -0.003855 6 6 0 1.998237 0.461342 -0.182013 7 1 0 0.205077 1.242181 -1.021324 8 1 0 -0.329622 -1.127696 -0.475154 9 1 0 -2.030277 0.806251 1.200994 10 1 0 -3.812434 0.114892 -0.276523 11 1 0 3.595061 -0.877627 -0.102787 12 1 0 2.638254 1.290451 -0.432069 13 1 0 1.959363 -1.595271 0.245665 14 1 0 -2.655565 -0.949104 -1.203702 15 1 0 -0.083985 -0.787675 1.228471 16 1 0 0.419609 1.600921 0.669110 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5466259 1.5421272 1.4522939 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3741523926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690970541 A.U. after 8 cycles Convg = 0.6877D-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 0.000006848 -0.000012725 -0.000024798 2 6 -0.000023715 -0.000007894 -0.000002779 3 6 0.000009988 0.000003696 0.000031250 4 6 -0.000014619 -0.000017579 0.000008160 5 6 0.000016666 0.000012961 0.000020929 6 6 0.000003493 0.000031147 -0.000020761 7 1 -0.000010752 0.000008815 0.000019899 8 1 -0.000020076 -0.000004895 0.000005141 9 1 0.000016315 0.000002622 -0.000011787 10 1 -0.000004158 -0.000007084 0.000001586 11 1 -0.000001506 -0.000011515 0.000002704 12 1 0.000001810 -0.000002956 -0.000000373 13 1 0.000006954 -0.000003430 -0.000003482 14 1 -0.000003842 -0.000001848 -0.000010474 15 1 0.000006051 0.000006651 -0.000006488 16 1 0.000010543 0.000004034 -0.000008728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031250 RMS 0.000012615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034441 RMS 0.000012186 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -4.08D-07 DEPred=-5.02D-07 R= 8.12D-01 Trust test= 8.12D-01 RLast= 6.65D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00239 0.00371 0.01286 0.01715 Eigenvalues --- 0.02656 0.02687 0.02754 0.03789 0.04085 Eigenvalues --- 0.04298 0.05168 0.05357 0.08945 0.09643 Eigenvalues --- 0.12610 0.13727 0.14756 0.15907 0.15999 Eigenvalues --- 0.16002 0.16130 0.16469 0.20571 0.21925 Eigenvalues --- 0.22156 0.25446 0.27958 0.28699 0.32983 Eigenvalues --- 0.36599 0.37116 0.37212 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37273 0.37312 0.37924 Eigenvalues --- 0.54499 0.65797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.03507850D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84582 0.15018 0.00547 -0.00327 0.00179 Iteration 1 RMS(Cart)= 0.00039471 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91709 0.00003 0.00001 0.00009 0.00009 2.91719 R2 2.85934 0.00003 0.00002 0.00004 0.00006 2.85940 R3 2.05336 -0.00002 0.00001 -0.00005 -0.00004 2.05333 R4 2.05549 0.00000 0.00003 -0.00003 0.00000 2.05549 R5 2.85311 0.00000 -0.00004 0.00002 -0.00001 2.85309 R6 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R7 2.05203 0.00000 0.00002 -0.00002 0.00000 2.05203 R8 2.48693 0.00003 0.00003 0.00000 0.00003 2.48697 R9 2.03512 0.00000 0.00001 -0.00001 0.00000 2.03512 R10 2.02837 0.00000 0.00001 0.00000 0.00001 2.02837 R11 2.03072 0.00000 0.00000 -0.00001 0.00000 2.03072 R12 2.48768 0.00003 0.00002 0.00001 0.00003 2.48771 R13 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R14 2.02702 0.00000 -0.00001 0.00001 0.00000 2.02702 R15 2.03492 0.00000 -0.00001 0.00001 0.00001 2.03493 A1 2.00966 0.00002 0.00012 -0.00007 0.00005 2.00971 A2 1.89558 -0.00002 -0.00006 -0.00003 -0.00008 1.89549 A3 1.90334 0.00001 0.00006 -0.00002 0.00003 1.90338 A4 1.89883 0.00001 -0.00006 0.00021 0.00015 1.89898 A5 1.89306 -0.00002 -0.00005 -0.00008 -0.00012 1.89293 A6 1.85750 0.00000 -0.00003 0.00000 -0.00003 1.85747 A7 1.93495 0.00003 0.00000 0.00012 0.00011 1.93506 A8 1.91304 0.00001 0.00009 -0.00002 0.00007 1.91312 A9 1.90273 -0.00002 -0.00004 -0.00006 -0.00010 1.90264 A10 1.91788 -0.00002 -0.00007 -0.00002 -0.00009 1.91778 A11 1.91081 0.00000 0.00003 -0.00005 -0.00002 1.91079 A12 1.88363 0.00001 0.00000 0.00002 0.00002 1.88365 A13 2.17751 0.00001 0.00005 0.00000 0.00005 2.17756 A14 2.01656 -0.00002 -0.00004 -0.00008 -0.00012 2.01644 A15 2.08901 0.00001 -0.00001 0.00008 0.00006 2.08907 A16 2.12670 0.00001 0.00001 0.00003 0.00004 2.12674 A17 2.12615 0.00000 0.00002 -0.00001 0.00001 2.12616 A18 2.03034 -0.00001 -0.00003 -0.00002 -0.00005 2.03029 A19 2.11523 0.00000 -0.00001 0.00004 0.00003 2.11526 A20 2.14354 0.00000 0.00005 -0.00005 0.00001 2.14355 A21 2.02441 -0.00001 -0.00005 0.00001 -0.00004 2.02437 A22 2.21325 0.00001 0.00010 -0.00009 0.00000 2.21325 A23 1.99510 0.00000 -0.00005 0.00004 -0.00001 1.99509 A24 2.07483 -0.00001 -0.00005 0.00005 0.00000 2.07484 D1 3.11341 -0.00001 -0.00027 -0.00037 -0.00063 3.11278 D2 -1.04952 -0.00001 -0.00030 -0.00033 -0.00063 -1.05015 D3 1.00872 -0.00001 -0.00027 -0.00035 -0.00062 1.00810 D4 -1.03614 0.00001 -0.00030 -0.00017 -0.00047 -1.03661 D5 1.08412 0.00000 -0.00033 -0.00013 -0.00046 1.08366 D6 -3.14082 0.00000 -0.00030 -0.00015 -0.00045 -3.14128 D7 0.98134 0.00000 -0.00033 -0.00020 -0.00053 0.98081 D8 3.10160 0.00000 -0.00036 -0.00016 -0.00053 3.10107 D9 -1.12335 0.00000 -0.00034 -0.00018 -0.00052 -1.12386 D10 0.00373 0.00000 -0.00005 0.00024 0.00019 0.00392 D11 -3.13979 -0.00001 -0.00013 0.00013 0.00000 -3.13979 D12 -2.12816 0.00000 -0.00002 0.00017 0.00015 -2.12801 D13 1.01150 0.00000 -0.00010 0.00006 -0.00004 1.01146 D14 2.14132 0.00001 0.00008 0.00010 0.00018 2.14150 D15 -1.00220 0.00000 -0.00001 0.00000 -0.00001 -1.00222 D16 1.99849 0.00000 -0.00015 -0.00021 -0.00036 1.99813 D17 -1.12760 0.00001 -0.00006 0.00008 0.00002 -1.12759 D18 -0.11892 -0.00001 -0.00021 -0.00025 -0.00046 -0.11939 D19 3.03817 0.00000 -0.00013 0.00004 -0.00009 3.03808 D20 -2.18481 0.00000 -0.00018 -0.00023 -0.00042 -2.18522 D21 0.97229 0.00000 -0.00010 0.00006 -0.00004 0.97224 D22 -3.12820 0.00000 0.00002 0.00018 0.00019 -3.12801 D23 0.01617 -0.00001 0.00000 -0.00007 -0.00008 0.01610 D24 -0.00271 0.00000 -0.00008 -0.00012 -0.00020 -0.00290 D25 -3.14152 -0.00001 -0.00009 -0.00037 -0.00047 3.14120 D26 3.14047 -0.00001 -0.00013 -0.00021 -0.00034 3.14013 D27 0.00089 -0.00001 -0.00004 -0.00010 -0.00014 0.00075 D28 -0.00095 0.00000 -0.00004 0.00005 0.00002 -0.00093 D29 -3.14054 0.00001 0.00005 0.00016 0.00022 -3.14032 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-3.019247D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5437 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5131 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0877 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5098 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0838 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0859 -DE/DX = 0.0 ! ! R8 R(3,4) 1.316 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0727 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1451 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.6085 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.0536 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.795 -DE/DX = 0.0 ! ! A5 A(6,1,16) 108.4642 -DE/DX = 0.0 ! ! A6 A(7,1,16) 106.4269 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8643 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.6092 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.0185 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.8863 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.4811 -DE/DX = 0.0 ! ! A12 A(8,2,15) 107.9243 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.7621 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5405 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.6916 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8508 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.8193 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.3298 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.1937 -DE/DX = 0.0 ! ! A20 A(6,5,13) 122.816 -DE/DX = 0.0 ! ! A21 A(11,5,13) 115.9903 -DE/DX = 0.0 ! ! A22 A(1,6,5) 126.8097 -DE/DX = 0.0 ! ! A23 A(1,6,12) 114.3109 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.8792 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.3851 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -60.1331 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) 57.7956 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -59.3664 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 62.1154 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) -179.956 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 56.2266 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 177.7084 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -64.363 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.2136 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -179.8969 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -121.9346 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 57.9549 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 122.6886 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -57.4219 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 114.505 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -64.6069 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -6.8138 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 174.0743 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) -125.1802 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) 55.7079 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.2326 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 0.9266 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.1551 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 180.0041 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 179.9359 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.0509 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) -0.0545 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) -179.9395 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327899 0.661622 0.293291 2 6 0 -0.322380 0.282797 1.641072 3 6 0 -1.827346 0.256186 1.523349 4 6 0 -2.570746 -0.822649 1.647452 5 6 0 2.628773 0.543696 1.342783 6 6 0 1.838036 0.754469 0.311625 7 1 0 0.031202 -0.070530 -0.452772 8 1 0 0.039729 -0.687850 1.959564 9 1 0 -2.293076 1.203089 1.308241 10 1 0 -3.638483 -0.789909 1.542675 11 1 0 3.694658 0.634084 1.253656 12 1 0 2.277318 1.021156 -0.634674 13 1 0 2.259375 0.274345 2.313132 14 1 0 -2.142132 -1.784488 1.861798 15 1 0 -0.030682 1.011118 2.391812 16 1 0 -0.072021 1.617470 -0.037696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543660 0.000000 3 C 2.514459 1.509799 0.000000 4 C 3.526891 2.505435 1.316028 0.000000 5 C 2.531671 2.977641 4.469034 5.384674 0.000000 6 C 1.513100 2.580175 3.892504 4.869199 1.316426 7 H 1.086593 2.152683 2.732398 3.427354 3.216934 8 H 2.163466 1.083843 2.137161 2.632520 2.932622 9 H 2.862311 2.200309 1.076941 2.072626 4.965943 10 H 4.404553 3.486678 2.091627 1.073365 6.410691 11 H 3.501161 4.050936 5.541487 6.444567 1.073418 12 H 2.188748 3.533076 4.700055 5.666696 2.064419 13 H 2.821408 2.667807 4.162376 4.997659 1.072652 14 H 3.813754 2.762948 2.092363 1.074610 5.333980 15 H 2.157434 1.085887 2.133578 3.220047 2.896833 16 H 1.087720 2.159234 2.714981 3.877826 3.217608 6 7 8 9 10 6 C 0.000000 7 H 2.128280 0.000000 8 H 2.833708 2.490085 0.000000 9 H 4.273241 3.182065 3.072760 0.000000 10 H 5.821757 4.238620 3.703169 2.416013 0.000000 11 H 2.085416 4.102352 3.950231 6.014957 7.475711 12 H 1.076835 2.503978 3.828522 4.969560 6.558774 13 H 2.100970 3.568462 2.444925 4.753649 6.042431 14 H 4.969012 3.608083 2.443908 3.042174 1.824855 15 H 2.808052 3.043921 1.754506 2.515831 4.120797 16 H 2.124880 1.741346 3.052218 2.629894 4.583961 11 12 13 14 15 11 H 0.000000 12 H 2.392586 0.000000 13 H 1.819874 3.040989 0.000000 14 H 6.347239 5.799616 4.880139 0.000000 15 H 3.913529 3.806125 2.406945 3.543240 0.000000 16 H 4.101526 2.496271 3.572924 4.412114 2.504373 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 0.531246 0.816617 -0.076235 2 6 0 -0.403707 -0.357683 0.283995 3 6 0 -1.834115 0.110687 0.402550 4 6 0 -2.812854 -0.257325 -0.396554 5 6 0 2.536946 -0.726525 -0.003855 6 6 0 1.998237 0.461342 -0.182013 7 1 0 0.205077 1.242181 -1.021324 8 1 0 -0.329622 -1.127696 -0.475154 9 1 0 -2.030277 0.806251 1.200994 10 1 0 -3.812434 0.114892 -0.276523 11 1 0 3.595061 -0.877627 -0.102787 12 1 0 2.638254 1.290451 -0.432069 13 1 0 1.959363 -1.595271 0.245665 14 1 0 -2.655565 -0.949104 -1.203702 15 1 0 -0.083985 -0.787675 1.228471 16 1 0 0.419609 1.600921 0.669110 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5466259 1.5421272 1.4522939 ********************************************************************** 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 -- -11.17385 -11.17283 -11.16970 -11.16687 -11.15758 Alpha occ. eigenvalues -- -11.15600 -1.10020 -1.05219 -0.97381 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74046 -0.65814 -0.64115 -0.60017 Alpha occ. eigenvalues -- -0.59728 -0.56298 -0.50647 -0.50330 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36353 -0.36028 Alpha virt. eigenvalues -- 0.19060 0.19466 0.27720 0.29555 0.30168 Alpha virt. eigenvalues -- 0.31642 0.33334 0.34886 0.37021 0.37760 Alpha virt. eigenvalues -- 0.38552 0.40316 0.42083 0.51827 0.52923 Alpha virt. eigenvalues -- 0.60225 0.61153 0.87162 0.89737 0.92708 Alpha virt. eigenvalues -- 0.96657 0.97536 0.99315 1.03591 1.07129 Alpha virt. eigenvalues -- 1.07811 1.09914 1.11737 1.12618 1.13442 Alpha virt. eigenvalues -- 1.17591 1.20393 1.29481 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39250 1.39778 1.40970 1.43593 Alpha virt. eigenvalues -- 1.44923 1.49767 1.62176 1.63102 1.67515 Alpha virt. eigenvalues -- 1.73423 1.76182 1.99741 2.08580 2.22875 Alpha virt. eigenvalues -- 2.62219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454940 0.243060 -0.087263 0.000865 -0.070866 0.270202 2 C 0.243060 5.442603 0.282000 -0.080890 -0.005006 -0.065728 3 C -0.087263 0.282000 5.262810 0.545328 -0.000019 0.003913 4 C 0.000865 -0.080890 0.545328 5.196010 0.000000 -0.000027 5 C -0.070866 -0.005006 -0.000019 0.000000 5.208926 0.546092 6 C 0.270202 -0.065728 0.003913 -0.000027 0.546092 5.243246 7 H 0.381420 -0.043915 0.000275 0.000936 0.000891 -0.046858 8 H -0.042681 0.391874 -0.048426 0.001750 0.000925 -0.000167 9 H -0.000214 -0.040209 0.398019 -0.041049 0.000000 -0.000039 10 H -0.000070 0.002644 -0.051241 0.395949 0.000000 0.000001 11 H 0.002539 0.000052 0.000000 0.000000 0.397243 -0.051181 12 H -0.041554 0.002252 -0.000037 0.000000 -0.044309 0.403696 13 H -0.002890 0.000924 0.000034 -0.000001 0.398962 -0.051100 14 H 0.000070 -0.001942 -0.054690 0.399763 0.000000 -0.000002 15 H -0.049076 0.385759 -0.046794 0.001044 0.000794 0.000401 16 H 0.384061 -0.044989 -0.000280 0.000221 0.001086 -0.048977 7 8 9 10 11 12 1 C 0.381420 -0.042681 -0.000214 -0.000070 0.002539 -0.041554 2 C -0.043915 0.391874 -0.040209 0.002644 0.000052 0.002252 3 C 0.000275 -0.048426 0.398019 -0.051241 0.000000 -0.000037 4 C 0.000936 0.001750 -0.041049 0.395949 0.000000 0.000000 5 C 0.000891 0.000925 0.000000 0.000000 0.397243 -0.044309 6 C -0.046858 -0.000167 -0.000039 0.000001 -0.051181 0.403696 7 H 0.503673 -0.002017 0.000202 -0.000011 -0.000050 -0.000705 8 H -0.002017 0.492985 0.002178 0.000056 -0.000016 -0.000008 9 H 0.000202 0.002178 0.459677 -0.002104 0.000000 0.000000 10 H -0.000011 0.000056 -0.002104 0.466403 0.000000 0.000000 11 H -0.000050 -0.000016 0.000000 0.000000 0.465272 -0.002687 12 H -0.000705 -0.000008 0.000000 0.000000 -0.002687 0.461658 13 H 0.000057 0.000386 0.000000 0.000000 -0.022201 0.002226 14 H 0.000070 0.002214 0.002308 -0.021587 0.000000 0.000000 15 H 0.003377 -0.024289 -0.000626 -0.000061 -0.000017 -0.000012 16 H -0.027952 0.003088 0.001521 0.000000 -0.000052 -0.000779 13 14 15 16 1 C -0.002890 0.000070 -0.049076 0.384061 2 C 0.000924 -0.001942 0.385759 -0.044989 3 C 0.000034 -0.054690 -0.046794 -0.000280 4 C -0.000001 0.399763 0.001044 0.000221 5 C 0.398962 0.000000 0.000794 0.001086 6 C -0.051100 -0.000002 0.000401 -0.048977 7 H 0.000057 0.000070 0.003377 -0.027952 8 H 0.000386 0.002214 -0.024289 0.003088 9 H 0.000000 0.002308 -0.000626 0.001521 10 H 0.000000 -0.021587 -0.000061 0.000000 11 H -0.022201 0.000000 -0.000017 -0.000052 12 H 0.002226 0.000000 -0.000012 -0.000779 13 H 0.464369 0.000000 0.000506 0.000055 14 H 0.000000 0.468378 0.000060 0.000004 15 H 0.000506 0.000060 0.505916 -0.001966 16 H 0.000055 0.000004 -0.001966 0.515690 Mulliken atomic charges: 1 1 C -0.442541 2 C -0.468491 3 C -0.203629 4 C -0.419898 5 C -0.434719 6 C -0.203471 7 H 0.230605 8 H 0.222147 9 H 0.220335 10 H 0.210023 11 H 0.211098 12 H 0.220258 13 H 0.208672 14 H 0.205355 15 H 0.224986 16 H 0.219271 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007335 2 C -0.021358 3 C 0.016706 4 C -0.004520 5 C -0.014950 6 C 0.016787 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 850.9422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0281 Y= 0.2909 Z= 0.0438 Tot= 0.2955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4141 YY= -38.1396 ZZ= -40.2058 XY= -0.2805 XZ= -0.0045 YZ= 0.8468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5057 YY= 0.7803 ZZ= -1.2860 XY= -0.2805 XZ= -0.0045 YZ= 0.8468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5964 YYY= 0.0912 ZZZ= 0.7338 XYY= 4.5008 XXY= 2.5063 XXZ= -3.7599 XZZ= -4.2634 YZZ= 0.6314 YYZ= -0.0362 XYZ= -5.0340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9086 YYYY= -142.4499 ZZZZ= -81.5568 XXXY= -13.2885 XXXZ= 0.6445 YYYX= -0.3528 YYYZ= 1.4727 ZZZX= 1.0784 ZZZY= 1.7968 XXYY= -182.5860 XXZZ= -185.1114 YYZZ= -35.7237 XXYZ= 5.6782 YYXZ= 0.7710 ZZXY= 1.9141 N-N= 2.153741523926D+02 E-N=-9.689160133547D+02 KE= 2.312800450253D+02 1|1|UNPC-CHWS-LAP65|FOpt|RHF|3-21G|C6H10|SL2010|26-Nov-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,0.3278988923,0.6 616217718,0.2932907404|C,-0.3223795908,0.282797268,1.641072293|C,-1.82 73463695,0.2561856388,1.5233489656|C,-2.5707460239,-0.8226493934,1.647 4523523|C,2.6287725008,0.5436960772,1.3427830397|C,1.8380361363,0.7544 693136,0.3116249498|H,0.0312018655,-0.070529809,-0.4527719028|H,0.0397 287928,-0.6878501872,1.9595644943|H,-2.2930761814,1.2030887831,1.30824 14315|H,-3.6384833458,-0.7899089485,1.5426746844|H,3.694658149,0.63408 41289,1.253655868|H,2.277318253,1.0211556316,-0.6346744115|H,2.2593748 902,0.2743449707,2.3131321859|H,-2.1421317919,-1.7844875115,1.86179828 36|H,-0.0306817266,1.0111183686,2.3918124653|H,-0.07202137,1.617469717 3,-0.0376960394||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6909705|RM SD=6.877e-009|RMSF=1.261e-005|Dipole=-0.0202347,0.0649384,-0.0942887|Q uadrupole=0.5080475,-0.208007,-0.3000405,-0.1145908,0.2882889,-0.91867 95|PG=C01 [X(C6H10)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:44:38 2012.