Entering Link 1 = C:\G09W\l1.exe PID= 4124. 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=250MB %chk=\\ic.ac.uk\homes\ahl10\Desktop\3rd year mod3\Cope rearrangement\app\react_a nti4_ahl10_OPT.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 -0.45656 0.03661 -0.55208 C 0.64973 0.24221 0.49932 C 1.90877 -0.53873 0.07915 C 1.78928 -1.67792 -0.64511 C -2.55742 1.30441 -1.07577 C -1.7156 0.81755 -0.1319 H -0.11643 0.39272 -1.50202 H 0.88374 1.28379 0.57183 H 2.87791 -0.18189 0.35905 H 2.66406 -2.22053 -0.93704 H -3.4322 1.84702 -0.78383 H -1.92573 0.97576 0.90526 H 0.30961 -0.1139 1.44926 H -0.69056 -1.00497 -0.62459 H -2.34729 1.14621 -2.11294 H 0.82014 -2.03476 -0.92501 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(1,14) 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(2,13) 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(4,16) 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(5,15) 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(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,14) 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(1,2,13) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,13) 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(3,4,16) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,16) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,15) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,15) 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) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,13) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,13) -180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,8) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,13) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -30.0 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 30.0 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -150.0 estimate D2E/DX2 ! ! D14 D(14,1,6,5) -90.0 estimate D2E/DX2 ! ! D15 D(14,1,6,12) 90.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -30.0 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 150.0 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -150.0 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 30.0 estimate D2E/DX2 ! ! D20 D(13,2,3,4) 90.0 estimate D2E/DX2 ! ! D21 D(13,2,3,9) -90.0 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.9998 estimate D2E/DX2 ! ! D23 D(2,3,4,16) 0.0001 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.0002 estimate D2E/DX2 ! ! D25 D(9,3,4,16) -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(15,5,6,1) 0.0001 estimate D2E/DX2 ! ! D29 D(15,5,6,12) -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 -0.456561 0.036607 -0.552076 2 6 0 0.649735 0.242214 0.499320 3 6 0 1.908773 -0.538733 0.079148 4 6 0 1.789276 -1.677918 -0.645108 5 6 0 -2.557415 1.304414 -1.075769 6 6 0 -1.715599 0.817555 -0.131904 7 1 0 -0.116434 0.392723 -1.502021 8 1 0 0.883737 1.283793 0.571829 9 1 0 2.877908 -0.181894 0.359047 10 1 0 2.664062 -2.220525 -0.937043 11 1 0 -3.432203 1.847018 -0.783831 12 1 0 -1.925729 0.975760 0.905263 13 1 0 0.309607 -0.113901 1.449265 14 1 0 -0.690563 -1.004971 -0.624585 15 1 0 -2.347287 1.146207 -2.112937 16 1 0 0.820141 -2.034755 -0.925008 --------------------------------------------------------------------- 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 2.827019 2.509019 1.355200 0.000000 5 C 2.509019 3.727598 4.967682 5.288998 0.000000 6 C 1.540000 2.514809 3.875582 4.333003 1.355200 7 H 1.070000 2.148263 2.732978 2.941697 2.640315 8 H 2.148263 1.070000 2.148263 3.327561 3.815302 9 H 3.463607 2.272510 1.070000 2.105120 5.814684 10 H 3.870548 3.490808 2.105120 1.070000 6.301450 11 H 3.490808 4.569911 5.912915 6.301449 1.070000 12 H 2.272510 2.708485 4.204707 4.821506 2.105120 13 H 2.148263 1.070000 2.148263 3.003658 4.075197 14 H 1.070000 2.148263 2.732978 2.569607 3.003658 15 H 2.691159 4.077159 5.075264 5.219325 1.070000 16 H 2.461623 2.691159 2.105120 1.070000 4.751912 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 2.732978 2.468846 0.000000 9 H 4.726546 3.572092 2.483995 0.000000 10 H 5.390697 3.857386 4.210285 2.425200 0.000000 11 H 2.105120 3.691219 4.558768 6.726080 7.330268 12 H 1.070000 3.067328 2.845902 4.971262 5.888677 13 H 2.732978 3.024610 1.747303 2.790944 3.959266 14 H 2.148263 1.747303 3.024610 3.791962 3.581719 15 H 2.105120 2.432625 4.203143 5.931038 6.150710 16 H 3.898033 2.665101 3.641061 3.052261 1.853294 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 4.778395 2.545589 0.000000 14 H 3.959266 2.790944 2.468846 0.000000 15 H 1.853294 3.052261 4.619116 3.096367 0.000000 16 H 5.759386 4.466867 3.096368 1.852819 4.643522 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 -0.368758 -0.260692 0.025317 2 6 0 0.618258 0.921326 0.010007 3 6 0 2.042290 0.397607 -0.253533 4 6 0 2.394066 -0.845035 0.157150 5 6 0 -2.861878 -0.393654 -0.223383 6 6 0 -1.792790 0.263027 0.288857 7 1 0 -0.341786 -0.760152 -0.920575 8 1 0 0.341590 1.607019 -0.763414 9 1 0 2.753969 1.014855 -0.760897 10 1 0 3.383492 -1.208916 -0.025956 11 1 0 -3.851303 -0.029773 -0.040272 12 1 0 -1.938115 1.145392 0.876404 13 1 0 0.591285 1.420786 0.955899 14 1 0 -0.092091 -0.946385 0.798738 15 1 0 -2.716553 -1.276020 -0.810929 16 1 0 1.682386 -1.462283 0.664513 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9734605 1.5850095 1.4496750 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 215.1870969959 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) = -231.676370024 A.U. after 12 cycles Convg = 0.4885D-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 -- -11.17835 -11.17674 -11.16667 -11.16492 -11.15935 Alpha occ. eigenvalues -- -11.15903 -1.09750 -1.04005 -0.96499 -0.87029 Alpha occ. eigenvalues -- -0.76443 -0.74750 -0.66032 -0.62459 -0.61722 Alpha occ. eigenvalues -- -0.58828 -0.55706 -0.50884 -0.50667 -0.48819 Alpha occ. eigenvalues -- -0.46275 -0.35731 -0.34811 Alpha virt. eigenvalues -- 0.17239 0.18823 0.28897 0.29316 0.30447 Alpha virt. eigenvalues -- 0.30666 0.32399 0.36349 0.36613 0.38506 Alpha virt. eigenvalues -- 0.39322 0.42754 0.44251 0.48811 0.52535 Alpha virt. eigenvalues -- 0.57025 0.59447 0.88521 0.91175 0.94075 Alpha virt. eigenvalues -- 0.96429 0.98326 0.99131 1.02199 1.05295 Alpha virt. eigenvalues -- 1.07058 1.10075 1.10129 1.10844 1.14414 Alpha virt. eigenvalues -- 1.17038 1.20100 1.30387 1.33586 1.34664 Alpha virt. eigenvalues -- 1.38493 1.39554 1.40207 1.41954 1.45299 Alpha virt. eigenvalues -- 1.45749 1.55040 1.56113 1.62207 1.68388 Alpha virt. eigenvalues -- 1.75209 1.78797 2.02527 2.05519 2.17086 Alpha virt. eigenvalues -- 2.59719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457134 0.245789 -0.076482 -0.015897 -0.085469 0.272857 2 C 0.245789 5.448676 0.275600 -0.084871 0.002982 -0.080433 3 C -0.076482 0.275600 5.279225 0.532715 -0.000079 0.004818 4 C -0.015897 -0.084871 0.532715 5.244900 -0.000001 0.000225 5 C -0.085469 0.002982 -0.000079 -0.000001 5.213583 0.540960 6 C 0.272857 -0.080433 0.004818 0.000225 0.540960 5.282184 7 H 0.391281 -0.043675 0.000466 0.001991 -0.000290 -0.042722 8 H -0.042307 0.385909 -0.044020 0.002730 0.000155 -0.001053 9 H 0.002025 -0.030937 0.402481 -0.039914 0.000000 -0.000028 10 H 0.000215 0.002501 -0.048973 0.394556 0.000000 -0.000001 11 H 0.002657 -0.000072 0.000000 0.000000 0.393831 -0.051101 12 H -0.032551 -0.002174 0.000015 -0.000003 -0.038723 0.397980 13 H -0.046408 0.385192 -0.043581 -0.000627 0.000054 0.000065 14 H 0.384190 -0.046155 -0.002173 -0.003166 -0.000918 -0.048421 15 H -0.001481 0.000026 -0.000001 0.000000 0.400378 -0.054246 16 H -0.001222 -0.002230 -0.053773 0.399307 -0.000005 0.000121 7 8 9 10 11 12 1 C 0.391281 -0.042307 0.002025 0.000215 0.002657 -0.032551 2 C -0.043675 0.385909 -0.030937 0.002501 -0.000072 -0.002174 3 C 0.000466 -0.044020 0.402481 -0.048973 0.000000 0.000015 4 C 0.001991 0.002730 -0.039914 0.394556 0.000000 -0.000003 5 C -0.000290 0.000155 0.000000 0.000000 0.393831 -0.038723 6 C -0.042722 -0.001053 -0.000028 -0.000001 -0.051101 0.397980 7 H 0.474860 -0.001717 0.000001 -0.000044 0.000064 0.001674 8 H -0.001717 0.496924 -0.001618 -0.000039 -0.000003 0.000435 9 H 0.000001 -0.001618 0.442208 -0.001488 0.000000 -0.000001 10 H -0.000044 -0.000039 -0.001488 0.459104 0.000000 0.000000 11 H 0.000064 -0.000003 0.000000 0.000000 0.465545 -0.001325 12 H 0.001674 0.000435 -0.000001 0.000000 -0.001325 0.447491 13 H 0.003068 -0.024720 0.000649 -0.000065 0.000001 0.001733 14 H -0.023026 0.003261 -0.000009 0.000042 -0.000061 0.001068 15 H 0.001585 0.000007 0.000000 0.000000 -0.019003 0.001986 16 H -0.000202 0.000051 0.001856 -0.018584 0.000000 -0.000002 13 14 15 16 1 C -0.046408 0.384190 -0.001481 -0.001222 2 C 0.385192 -0.046155 0.000026 -0.002230 3 C -0.043581 -0.002173 -0.000001 -0.053773 4 C -0.000627 -0.003166 0.000000 0.399307 5 C 0.000054 -0.000918 0.400378 -0.000005 6 C 0.000065 -0.048421 -0.054246 0.000121 7 H 0.003068 -0.023026 0.001585 -0.000202 8 H -0.024720 0.003261 0.000007 0.000051 9 H 0.000649 -0.000009 0.000000 0.001856 10 H -0.000065 0.000042 0.000000 -0.018584 11 H 0.000001 -0.000061 -0.019003 0.000000 12 H 0.001733 0.001068 0.001986 -0.000002 13 H 0.495507 -0.001967 0.000001 0.000176 14 H -0.001967 0.499943 0.000269 0.002530 15 H 0.000001 0.000269 0.463029 0.000000 16 H 0.000176 0.002530 0.000000 0.460743 Mulliken atomic charges: 1 1 C -0.454331 2 C -0.456130 3 C -0.226238 4 C -0.431945 5 C -0.426459 6 C -0.221206 7 H 0.236685 8 H 0.226006 9 H 0.224772 10 H 0.212777 11 H 0.209468 12 H 0.222398 13 H 0.230923 14 H 0.234594 15 H 0.207450 16 H 0.211234 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016949 2 C 0.000799 3 C -0.001466 4 C -0.007934 5 C -0.009541 6 C 0.001192 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 843.6671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1257 Y= 0.2582 Z= 0.0006 Tot= 0.2872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8492 YY= -37.6939 ZZ= -40.5788 XY= -0.1316 XZ= -0.8828 YZ= 0.4420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1914 YY= 1.3467 ZZ= -1.5382 XY= -0.1316 XZ= -0.8828 YZ= 0.4420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1779 YYY= 0.1772 ZZZ= 0.0842 XYY= 1.3480 XXY= 0.4411 XXZ= -4.6546 XZZ= -0.1968 YZZ= 0.9995 YYZ= 0.2998 XYZ= -6.0477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.2394 YYYY= -160.2073 ZZZZ= -72.0122 XXXY= -10.3840 XXXZ= -15.8391 YYYX= -0.1434 YYYZ= 0.1179 ZZZX= -0.6724 ZZZY= 1.4253 XXYY= -178.5090 XXZZ= -183.4738 YYZZ= -35.4621 XXYZ= 4.5531 YYXZ= 0.9546 ZZXY= 2.1200 N-N= 2.151870969959D+02 E-N=-9.684523390522D+02 KE= 2.311437171565D+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 -0.017501380 0.020980428 0.028736110 2 6 0.019812601 -0.013863274 -0.020620582 3 6 -0.020618014 -0.039580884 -0.023116005 4 6 0.014047268 0.041677252 0.027824527 5 6 0.028917375 -0.015614292 0.043370776 6 6 -0.021358176 0.009293567 -0.054656935 7 1 0.001862142 0.000707047 -0.008070105 8 1 0.000800392 0.009703735 0.002801903 9 1 0.001155510 0.002501447 0.002582670 10 1 -0.001139381 -0.004365359 -0.002251127 11 1 -0.003281786 0.001375034 -0.004580689 12 1 0.001873008 -0.002251731 0.003735046 13 1 -0.002597477 -0.001095795 0.011217467 14 1 -0.005638942 -0.005400791 -0.000491868 15 1 -0.003239648 0.002576890 -0.003258278 16 1 0.006906508 -0.006643274 -0.003222909 ------------------------------------------------------------------- Cartesian Forces: Max 0.054656935 RMS 0.017618842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042848598 RMS 0.011172876 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=-2.78745665D-02 EMin= 2.36824048D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.20476712 RMS(Int)= 0.01175348 Iteration 2 RMS(Cart)= 0.01690155 RMS(Int)= 0.00062645 Iteration 3 RMS(Cart)= 0.00016982 RMS(Int)= 0.00061924 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00061924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00837 0.00000 0.02618 0.02618 2.93636 R2 2.91018 -0.00892 0.00000 -0.02791 -0.02791 2.88227 R3 2.02201 0.00799 0.00000 0.01956 0.01956 2.04156 R4 2.02201 0.00652 0.00000 0.01596 0.01596 2.03797 R5 2.91018 0.00304 0.00000 0.00952 0.00952 2.91970 R6 2.02201 0.00981 0.00000 0.02401 0.02401 2.04601 R7 2.02201 0.01115 0.00000 0.02728 0.02728 2.04929 R8 2.56096 -0.03947 0.00000 -0.06815 -0.06815 2.49281 R9 2.02201 0.00256 0.00000 0.00626 0.00626 2.02826 R10 2.02201 0.00190 0.00000 0.00464 0.00464 2.02665 R11 2.02201 -0.00320 0.00000 -0.00782 -0.00782 2.01418 R12 2.56096 -0.04285 0.00000 -0.07398 -0.07398 2.48698 R13 2.02201 0.00213 0.00000 0.00521 0.00521 2.02722 R14 2.02201 0.00214 0.00000 0.00524 0.00524 2.02725 R15 2.02201 0.00292 0.00000 0.00714 0.00714 2.02915 A1 1.91063 0.00856 0.00000 0.03673 0.03669 1.94732 A2 1.91063 -0.00237 0.00000 -0.00582 -0.00570 1.90494 A3 1.91063 0.00096 0.00000 0.01665 0.01686 1.92750 A4 1.91063 -0.00254 0.00000 -0.01202 -0.01221 1.89843 A5 1.91063 -0.00513 0.00000 -0.02767 -0.02817 1.88246 A6 1.91063 0.00053 0.00000 -0.00788 -0.00818 1.90246 A7 1.91063 0.03499 0.00000 0.15134 0.15038 2.06102 A8 1.91063 -0.01035 0.00000 -0.04476 -0.04424 1.86639 A9 1.91063 -0.00747 0.00000 -0.01290 -0.01549 1.89515 A10 1.91063 -0.01069 0.00000 -0.04292 -0.04225 1.86838 A11 1.91063 -0.00947 0.00000 -0.01968 -0.02269 1.88794 A12 1.91063 0.00299 0.00000 -0.03108 -0.03308 1.87755 A13 2.09440 0.03661 0.00000 0.14461 0.14451 2.23890 A14 2.09440 -0.02100 0.00000 -0.08634 -0.08645 2.00795 A15 2.09440 -0.01561 0.00000 -0.05827 -0.05838 2.03601 A16 2.09440 -0.00019 0.00000 -0.00100 -0.00103 2.09336 A17 2.09440 0.00978 0.00000 0.05098 0.05095 2.14535 A18 2.09440 -0.00959 0.00000 -0.04998 -0.05001 2.04438 A19 2.09440 0.00403 0.00000 0.02101 0.02101 2.11540 A20 2.09440 0.00281 0.00000 0.01467 0.01467 2.10906 A21 2.09440 -0.00684 0.00000 -0.03568 -0.03568 2.05872 A22 2.09440 0.01521 0.00000 0.06007 0.06007 2.15446 A23 2.09440 -0.01124 0.00000 -0.04898 -0.04898 2.04541 A24 2.09440 -0.00397 0.00000 -0.01109 -0.01109 2.08331 D1 3.14159 0.00154 0.00000 0.04112 0.04196 -3.09964 D2 -1.04720 0.00353 0.00000 0.05382 0.05346 -0.99373 D3 1.04720 -0.00372 0.00000 -0.01956 -0.01964 1.02756 D4 -1.04720 0.00222 0.00000 0.04533 0.04608 -1.00112 D5 1.04720 0.00421 0.00000 0.05803 0.05758 1.10478 D6 -3.14159 -0.00304 0.00000 -0.01535 -0.01552 3.12607 D7 1.04720 0.00200 0.00000 0.04231 0.04284 1.09004 D8 3.14159 0.00399 0.00000 0.05502 0.05435 -3.08724 D9 -1.04720 -0.00325 0.00000 -0.01837 -0.01876 -1.06596 D10 2.61799 -0.00155 0.00000 -0.02980 -0.02967 2.58833 D11 -0.52360 -0.00169 0.00000 -0.03315 -0.03299 -0.55659 D12 0.52360 -0.00233 0.00000 -0.03780 -0.03761 0.48599 D13 -2.61799 -0.00247 0.00000 -0.04116 -0.04093 -2.65893 D14 -1.57080 0.00172 0.00000 -0.00385 -0.00422 -1.57501 D15 1.57080 0.00158 0.00000 -0.00721 -0.00754 1.56325 D16 -0.52360 -0.00251 0.00000 -0.04826 -0.04867 -0.57227 D17 2.61799 -0.00135 0.00000 -0.01986 -0.02043 2.59756 D18 -2.61799 -0.00472 0.00000 -0.05984 -0.05915 -2.67715 D19 0.52360 -0.00356 0.00000 -0.03144 -0.03091 0.49268 D20 1.57080 0.00397 0.00000 0.01656 0.01653 1.58732 D21 -1.57080 0.00513 0.00000 0.04496 0.04477 -1.52603 D22 -3.14159 0.00100 0.00000 0.02166 0.02177 -3.11982 D23 0.00000 0.00016 0.00000 0.00667 0.00679 0.00679 D24 0.00000 -0.00016 0.00000 -0.00674 -0.00685 -0.00685 D25 -3.14159 -0.00100 0.00000 -0.02172 -0.02184 3.11976 D26 3.14159 -0.00044 0.00000 -0.00833 -0.00835 3.13324 D27 0.00000 -0.00030 0.00000 -0.00497 -0.00495 -0.00495 D28 0.00000 -0.00059 0.00000 -0.01094 -0.01096 -0.01096 D29 -3.14159 -0.00045 0.00000 -0.00759 -0.00757 3.13403 Item Value Threshold Converged? Maximum Force 0.042849 0.000450 NO RMS Force 0.011173 0.000300 NO Maximum Displacement 0.727937 0.001800 NO RMS Displacement 0.207534 0.001200 NO Predicted change in Energy=-1.563317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592017 0.028660 -0.602940 2 6 0 0.603279 0.153383 0.382037 3 6 0 1.904065 -0.610403 0.047784 4 6 0 2.036023 -1.768263 -0.570333 5 6 0 -2.616117 1.447847 -1.002483 6 6 0 -1.774070 0.885640 -0.161726 7 1 0 -0.276887 0.350192 -1.585012 8 1 0 0.857628 1.204306 0.437868 9 1 0 2.807114 -0.140449 0.387844 10 1 0 3.011616 -2.189219 -0.715854 11 1 0 -3.440601 2.037978 -0.652080 12 1 0 -1.912717 1.024217 0.894010 13 1 0 0.272908 -0.156374 1.367384 14 1 0 -0.928192 -0.994491 -0.659495 15 1 0 -2.495934 1.330693 -2.062045 16 1 0 1.205349 -2.330126 -0.931370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553856 0.000000 3 C 2.657493 1.545037 0.000000 4 C 3.183801 2.579241 1.319136 0.000000 5 C 2.504137 3.735912 5.076563 5.672082 0.000000 6 C 1.525232 2.546304 3.976269 4.661219 1.316051 7 H 1.080349 2.163956 2.888827 3.296510 2.648807 8 H 2.137029 1.082704 2.130813 3.352797 3.768397 9 H 3.544622 2.223345 1.073310 2.040211 5.819547 10 H 4.232954 3.534577 2.074240 1.072456 6.706845 11 H 3.486288 4.579745 6.005763 6.669900 1.072759 12 H 2.230749 2.711218 4.237441 5.053196 2.066620 13 H 2.159748 1.084437 2.146663 3.075957 4.066479 14 H 1.078448 2.178946 2.944393 3.064840 2.988602 15 H 2.729318 4.118825 5.251593 5.689233 1.072773 16 H 2.983666 2.873211 2.098665 1.065860 5.374173 6 7 8 9 10 6 C 0.000000 7 H 2.134011 0.000000 8 H 2.717884 2.471573 0.000000 9 H 4.726747 3.693773 2.368833 0.000000 10 H 5.715295 4.244796 4.181716 2.336114 0.000000 11 H 2.084624 3.705141 4.511958 6.697831 7.713907 12 H 1.073781 3.045619 2.813415 4.887684 6.096464 13 H 2.759364 3.045575 1.748527 2.716976 3.996607 14 H 2.120890 1.757541 3.037773 3.972256 4.117358 15 H 2.080955 2.472471 4.184724 6.023997 6.673463 16 H 4.450891 3.131833 3.806301 3.016730 1.824528 11 12 13 14 15 11 H 0.000000 12 H 2.398445 0.000000 13 H 4.762727 2.528800 0.000000 14 H 3.938035 2.730906 2.500664 0.000000 15 H 1.838654 3.028586 4.651756 3.135513 0.000000 16 H 6.383039 4.930107 3.298320 2.531765 5.327243 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 -0.476129 -0.334822 0.061481 2 6 0 0.590554 0.794432 0.023538 3 6 0 2.060314 0.398180 -0.240903 4 6 0 2.685320 -0.707583 0.115157 5 6 0 -2.963912 -0.328708 -0.224176 6 6 0 -1.878807 0.225558 0.273144 7 1 0 -0.454736 -0.874005 -0.874455 8 1 0 0.299122 1.477228 -0.764565 9 1 0 2.643049 1.134653 -0.760539 10 1 0 3.722924 -0.836485 -0.123428 11 1 0 -3.934490 0.092177 -0.046283 12 1 0 -1.966755 1.117885 0.863925 13 1 0 0.550489 1.339305 0.960294 14 1 0 -0.269245 -1.021343 0.867048 15 1 0 -2.902845 -1.216442 -0.823375 16 1 0 2.208438 -1.495309 0.651933 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7960962 1.4249659 1.3358237 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 212.3076926520 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) = -231.685300787 A.U. after 13 cycles Convg = 0.1933D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002687578 0.002787698 0.005961399 2 6 0.007869365 -0.002716251 -0.004935926 3 6 -0.010628765 -0.000315730 -0.002767921 4 6 -0.001753060 0.007833864 0.004476453 5 6 0.002343789 -0.000314902 0.003328554 6 6 0.004442179 -0.000316737 -0.003603370 7 1 0.000760660 -0.002628500 -0.002799126 8 1 0.000143298 0.001525383 0.002775755 9 1 -0.000523188 0.004697930 0.002452799 10 1 -0.000345780 -0.002231074 -0.001221589 11 1 -0.001124765 0.000042950 -0.002276320 12 1 0.000612150 -0.002026022 0.002371028 13 1 0.000290016 0.000688086 0.002355117 14 1 0.001687986 -0.005991116 -0.001059011 15 1 -0.002262849 0.001979377 -0.001794671 16 1 -0.004198614 -0.003014957 -0.003263170 ------------------------------------------------------------------- Cartesian Forces: Max 0.010628765 RMS 0.003450158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018066529 RMS 0.004207053 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= -8.93D-03 DEPred=-1.56D-02 R= 5.71D-01 SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D-01 1.0455D+00 Trust test= 5.71D-01 RLast= 3.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00242 0.01238 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02685 0.03483 Eigenvalues --- 0.04117 0.05271 0.05361 0.09115 0.10033 Eigenvalues --- 0.12638 0.13315 0.15111 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16099 0.21171 0.22007 Eigenvalues --- 0.22028 0.25830 0.28333 0.28519 0.34737 Eigenvalues --- 0.36432 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38662 Eigenvalues --- 0.52799 0.54526 RFO step: Lambda=-3.50642689D-03 EMin= 2.35980307D-03 Quartic linear search produced a step of -0.22375. Iteration 1 RMS(Cart)= 0.09315116 RMS(Int)= 0.00289772 Iteration 2 RMS(Cart)= 0.00450976 RMS(Int)= 0.00013610 Iteration 3 RMS(Cart)= 0.00001502 RMS(Int)= 0.00013582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93636 -0.00660 -0.00586 -0.00898 -0.01484 2.92152 R2 2.88227 -0.00404 0.00624 -0.02020 -0.01396 2.86831 R3 2.04156 0.00198 -0.00438 0.01085 0.00648 2.04804 R4 2.03797 0.00521 -0.00357 0.01629 0.01272 2.05069 R5 2.91970 -0.01807 -0.00213 -0.04542 -0.04755 2.87215 R6 2.04601 0.00166 -0.00537 0.01172 0.00634 2.05236 R7 2.04929 0.00186 -0.00610 0.01326 0.00715 2.05644 R8 2.49281 -0.00290 0.01525 -0.02842 -0.01317 2.47964 R9 2.02826 0.00239 -0.00140 0.00711 0.00571 2.03397 R10 2.02665 0.00073 -0.00104 0.00310 0.00207 2.02871 R11 2.01418 0.00597 0.00175 0.00963 0.01138 2.02556 R12 2.48698 0.00187 0.01655 -0.02367 -0.00711 2.47986 R13 2.02722 0.00014 -0.00117 0.00210 0.00093 2.02815 R14 2.02725 0.00130 -0.00117 0.00450 0.00333 2.03058 R15 2.02915 0.00199 -0.00160 0.00658 0.00498 2.03413 A1 1.94732 -0.00323 -0.00821 0.00328 -0.00489 1.94243 A2 1.90494 0.00076 0.00127 -0.00198 -0.00076 1.90417 A3 1.92750 -0.00088 -0.00377 -0.00778 -0.01160 1.91589 A4 1.89843 0.00197 0.00273 0.01173 0.01448 1.91291 A5 1.88246 0.00304 0.00630 0.01094 0.01733 1.89980 A6 1.90246 -0.00161 0.00183 -0.01634 -0.01463 1.88783 A7 2.06102 -0.01719 -0.03365 -0.01612 -0.04970 2.01131 A8 1.86639 0.00620 0.00990 0.02041 0.03053 1.89692 A9 1.89515 0.00493 0.00346 -0.00096 0.00230 1.89745 A10 1.86838 0.00524 0.00945 0.01241 0.02226 1.89064 A11 1.88794 0.00485 0.00508 -0.00884 -0.00372 1.88422 A12 1.87755 -0.00333 0.00740 -0.00597 0.00172 1.87927 A13 2.23890 -0.00941 -0.03233 0.01394 -0.01856 2.22034 A14 2.00795 -0.00013 0.01934 -0.03387 -0.01469 1.99326 A15 2.03601 0.00955 0.01306 0.02064 0.03353 2.06954 A16 2.09336 0.00292 0.00023 0.01366 0.01378 2.10714 A17 2.14535 -0.00084 -0.01140 0.01140 -0.00012 2.14523 A18 2.04438 -0.00207 0.01119 -0.02473 -0.01365 2.03073 A19 2.11540 0.00116 -0.00470 0.01183 0.00713 2.12253 A20 2.10906 0.00269 -0.00328 0.01718 0.01390 2.12296 A21 2.05872 -0.00385 0.00798 -0.02900 -0.02103 2.03769 A22 2.15446 0.00345 -0.01344 0.03130 0.01783 2.17229 A23 2.04541 -0.00382 0.01096 -0.03130 -0.02037 2.02504 A24 2.08331 0.00037 0.00248 -0.00003 0.00242 2.08572 D1 -3.09964 -0.00081 -0.00939 -0.07363 -0.08300 3.10055 D2 -0.99373 -0.00047 -0.01196 -0.05174 -0.06379 -1.05752 D3 1.02756 0.00133 0.00440 -0.04856 -0.04418 0.98337 D4 -1.00112 0.00011 -0.01031 -0.05823 -0.06854 -1.06966 D5 1.10478 0.00045 -0.01288 -0.03634 -0.04932 1.05546 D6 3.12607 0.00225 0.00347 -0.03316 -0.02972 3.09636 D7 1.09004 -0.00193 -0.00959 -0.08437 -0.09385 0.99619 D8 -3.08724 -0.00159 -0.01216 -0.06248 -0.07463 3.12131 D9 -1.06596 0.00021 0.00420 -0.05930 -0.05503 -1.12099 D10 2.58833 -0.00021 0.00664 -0.04958 -0.04299 2.54533 D11 -0.55659 -0.00054 0.00738 -0.06460 -0.05720 -0.61379 D12 0.48599 -0.00043 0.00841 -0.05690 -0.04852 0.43748 D13 -2.65893 -0.00077 0.00916 -0.07191 -0.06272 -2.72165 D14 -1.57501 -0.00129 0.00094 -0.04997 -0.04903 -1.62405 D15 1.56325 -0.00162 0.00169 -0.06498 -0.06324 1.50001 D16 -0.57227 0.00180 0.01089 0.14557 0.15614 -0.41614 D17 2.59756 0.00136 0.00457 0.11340 0.11805 2.71561 D18 -2.67715 0.00098 0.01324 0.11956 0.13251 -2.54464 D19 0.49268 0.00055 0.00692 0.08738 0.09442 0.58710 D20 1.58732 -0.00023 -0.00370 0.12456 0.12087 1.70819 D21 -1.52603 -0.00067 -0.01002 0.09238 0.08278 -1.44325 D22 -3.11982 -0.00015 -0.00487 -0.01625 -0.02141 -3.14122 D23 0.00679 0.00086 -0.00152 0.01033 0.00851 0.01530 D24 -0.00685 0.00015 0.00153 0.01562 0.01745 0.01060 D25 3.11976 0.00116 0.00489 0.04219 0.04737 -3.11606 D26 3.13324 -0.00065 0.00187 -0.01960 -0.01778 3.11547 D27 -0.00495 -0.00030 0.00111 -0.00422 -0.00307 -0.00802 D28 -0.01096 -0.00049 0.00245 -0.01538 -0.01297 -0.02393 D29 3.13403 -0.00015 0.00169 0.00000 0.00174 3.13576 Item Value Threshold Converged? Maximum Force 0.018067 0.000450 NO RMS Force 0.004207 0.000300 NO Maximum Displacement 0.266878 0.001800 NO RMS Displacement 0.092611 0.001200 NO Predicted change in Energy=-2.177236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541154 0.022530 -0.589606 2 6 0 0.636925 0.216834 0.392480 3 6 0 1.877347 -0.606870 0.087697 4 6 0 1.938588 -1.727434 -0.592283 5 6 0 -2.593839 1.398848 -1.004891 6 6 0 -1.748990 0.840536 -0.170257 7 1 0 -0.227392 0.320556 -1.583240 8 1 0 0.916550 1.266271 0.397153 9 1 0 2.789781 -0.192389 0.480326 10 1 0 2.877152 -2.225573 -0.745457 11 1 0 -3.447468 1.948813 -0.657433 12 1 0 -1.907332 0.939683 0.889825 13 1 0 0.301552 -0.040193 1.395321 14 1 0 -0.821859 -1.025165 -0.623491 15 1 0 -2.465887 1.326046 -2.069293 16 1 0 1.077473 -2.188900 -1.033262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546001 0.000000 3 C 2.589214 1.519877 0.000000 4 C 3.035045 2.538554 1.312169 0.000000 5 C 2.506038 3.713171 5.020772 5.521483 0.000000 6 C 1.517846 2.529480 3.913035 4.513403 1.312286 7 H 1.083777 2.158998 2.842898 3.141293 2.664071 8 H 2.155339 1.086062 2.127804 3.314485 3.782345 9 H 3.505149 2.193163 1.076331 2.057033 5.807001 10 H 4.094273 3.504121 2.077007 1.073549 6.567760 11 H 3.487381 4.558984 5.953182 6.521398 1.073252 12 H 2.212765 2.691302 4.166416 4.909302 2.066899 13 H 2.157318 1.088222 2.124648 3.078512 4.026803 14 H 1.085176 2.168596 2.822493 2.848547 3.026750 15 H 2.755581 4.113165 5.220388 5.559199 1.074535 16 H 2.776186 2.830968 2.097419 1.071882 5.133349 6 7 8 9 10 6 C 0.000000 7 H 2.140599 0.000000 8 H 2.758316 2.474860 0.000000 9 H 4.700067 3.691171 2.375626 0.000000 10 H 5.579702 4.101566 4.164432 2.375714 0.000000 11 H 2.085772 3.725216 4.541218 6.691973 7.578526 12 H 1.076418 3.053124 2.885081 4.848932 5.965256 13 H 2.726066 3.046595 1.755394 2.655496 3.999066 14 H 2.132096 1.756552 3.051959 3.867282 3.890827 15 H 2.087104 2.501624 4.186622 6.035582 6.550924 16 H 4.232158 2.881409 3.743019 3.034634 1.822915 11 12 13 14 15 11 H 0.000000 12 H 2.405072 0.000000 13 H 4.714349 2.468775 0.000000 14 H 3.967307 2.707213 2.511538 0.000000 15 H 1.828849 3.036057 4.639922 3.212689 0.000000 16 H 6.143046 4.732373 3.334218 2.264874 5.097412 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 -0.431521 -0.315839 0.045491 2 6 0 0.596682 0.836867 -0.019202 3 6 0 2.042899 0.405907 -0.200184 4 6 0 2.571047 -0.753121 0.115253 5 6 0 -2.924121 -0.326684 -0.213463 6 6 0 -1.835094 0.210281 0.284317 7 1 0 -0.404013 -0.868335 -0.886477 8 1 0 0.330858 1.494478 -0.841647 9 1 0 2.673979 1.154830 -0.646660 10 1 0 3.612449 -0.947069 -0.059028 11 1 0 -3.897262 0.069906 0.004672 12 1 0 -1.913595 1.074133 0.921712 13 1 0 0.531443 1.414996 0.900437 14 1 0 -0.170432 -0.995943 0.849792 15 1 0 -2.885233 -1.185878 -0.857588 16 1 0 2.002451 -1.555578 0.541508 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3117723 1.4914388 1.3853401 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 214.2449083494 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) = -231.688041559 A.U. after 11 cycles Convg = 0.6879D-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 0.000544325 0.002779204 0.002519806 2 6 0.001062302 -0.003371350 -0.001845065 3 6 -0.000632442 0.007877723 0.000810199 4 6 0.000515187 -0.002979732 -0.003377367 5 6 -0.002252135 0.002672035 -0.002429276 6 6 0.003893104 -0.003387795 0.001633730 7 1 -0.000350626 -0.001972236 -0.000644455 8 1 -0.001364294 -0.000639465 0.001238953 9 1 -0.000004386 -0.000969661 0.001794545 10 1 -0.000612361 -0.001036622 -0.000178565 11 1 -0.000159553 0.000324158 -0.000781119 12 1 -0.000243862 -0.001280975 0.000387211 13 1 0.000308527 0.002407768 0.000512739 14 1 0.000426877 -0.000198107 0.000708383 15 1 -0.000750980 0.000642205 -0.000281809 16 1 -0.000379682 -0.000867151 -0.000067910 ------------------------------------------------------------------- Cartesian Forces: Max 0.007877723 RMS 0.001971946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006026067 RMS 0.001346968 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= -2.74D-03 DEPred=-2.18D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 3.97D-01 DXNew= 8.4853D-01 1.1912D+00 Trust test= 1.26D+00 RLast= 3.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00238 0.00245 0.01254 0.01301 Eigenvalues --- 0.02678 0.02681 0.02682 0.02746 0.03773 Eigenvalues --- 0.04106 0.05277 0.05389 0.09013 0.09651 Eigenvalues --- 0.12617 0.13025 0.15366 0.15999 0.16000 Eigenvalues --- 0.16000 0.16036 0.16339 0.21299 0.22004 Eigenvalues --- 0.22199 0.24543 0.28218 0.28540 0.31071 Eigenvalues --- 0.37081 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.37840 Eigenvalues --- 0.53963 0.57751 RFO step: Lambda=-2.07139942D-03 EMin= 1.91962231D-03 Quartic linear search produced a step of 0.19729. Iteration 1 RMS(Cart)= 0.10937881 RMS(Int)= 0.00392606 Iteration 2 RMS(Cart)= 0.00700543 RMS(Int)= 0.00008624 Iteration 3 RMS(Cart)= 0.00001909 RMS(Int)= 0.00008540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92152 -0.00150 -0.00293 -0.00475 -0.00768 2.91384 R2 2.86831 -0.00135 -0.00275 -0.00641 -0.00917 2.85915 R3 2.04804 -0.00005 0.00128 0.00071 0.00199 2.05003 R4 2.05069 0.00006 0.00251 0.00093 0.00344 2.05412 R5 2.87215 -0.00180 -0.00938 -0.00676 -0.01614 2.85601 R6 2.05236 -0.00096 0.00125 -0.00179 -0.00054 2.05182 R7 2.05644 -0.00019 0.00141 0.00064 0.00205 2.05849 R8 2.47964 0.00603 -0.00260 0.00923 0.00664 2.48628 R9 2.03397 0.00028 0.00113 0.00112 0.00224 2.03622 R10 2.02871 -0.00003 0.00041 0.00012 0.00053 2.02925 R11 2.02556 0.00071 0.00225 0.00182 0.00406 2.02963 R12 2.47986 0.00581 -0.00140 0.00857 0.00717 2.48703 R13 2.02815 0.00004 0.00018 0.00035 0.00053 2.02868 R14 2.03058 0.00015 0.00066 0.00067 0.00133 2.03191 R15 2.03413 0.00030 0.00098 0.00122 0.00220 2.03633 A1 1.94243 0.00099 -0.00096 0.00862 0.00763 1.95006 A2 1.90417 -0.00013 -0.00015 0.00139 0.00115 1.90532 A3 1.91589 -0.00054 -0.00229 -0.00535 -0.00766 1.90824 A4 1.91291 0.00003 0.00286 0.00513 0.00794 1.92086 A5 1.89980 -0.00009 0.00342 -0.00101 0.00243 1.90223 A6 1.88783 -0.00030 -0.00289 -0.00929 -0.01223 1.87560 A7 2.01131 -0.00280 -0.00981 -0.00491 -0.01470 1.99661 A8 1.89692 0.00082 0.00602 -0.00039 0.00573 1.90264 A9 1.89745 0.00077 0.00045 0.00489 0.00524 1.90269 A10 1.89064 0.00111 0.00439 0.00460 0.00911 1.89974 A11 1.88422 0.00161 -0.00073 0.01475 0.01391 1.89812 A12 1.87927 -0.00150 0.00034 -0.02041 -0.02012 1.85915 A13 2.22034 -0.00233 -0.00366 -0.00577 -0.00979 2.21056 A14 1.99326 0.00122 -0.00290 0.00287 -0.00038 1.99288 A15 2.06954 0.00112 0.00661 0.00335 0.00962 2.07916 A16 2.10714 0.00122 0.00272 0.00840 0.01100 2.11814 A17 2.14523 -0.00015 -0.00002 0.00097 0.00083 2.14606 A18 2.03073 -0.00106 -0.00269 -0.00899 -0.01179 2.01893 A19 2.12253 0.00045 0.00141 0.00390 0.00529 2.12782 A20 2.12296 0.00080 0.00274 0.00601 0.00874 2.13170 A21 2.03769 -0.00125 -0.00415 -0.00989 -0.01405 2.02364 A22 2.17229 0.00108 0.00352 0.00789 0.01139 2.18368 A23 2.02504 -0.00113 -0.00402 -0.00861 -0.01265 2.01239 A24 2.08572 0.00005 0.00048 0.00091 0.00136 2.08709 D1 3.10055 0.00032 -0.01638 0.07569 0.05935 -3.12329 D2 -1.05752 0.00046 -0.01258 0.07800 0.06538 -0.99214 D3 0.98337 -0.00045 -0.00872 0.05617 0.04744 1.03081 D4 -1.06966 0.00091 -0.01352 0.08853 0.07504 -0.99462 D5 1.05546 0.00105 -0.00973 0.09084 0.08107 1.13653 D6 3.09636 0.00014 -0.00586 0.06901 0.06313 -3.12370 D7 0.99619 0.00015 -0.01852 0.07493 0.05648 1.05267 D8 3.12131 0.00029 -0.01472 0.07725 0.06251 -3.09937 D9 -1.12099 -0.00062 -0.01086 0.05542 0.04457 -1.07641 D10 2.54533 -0.00071 -0.00848 -0.18724 -0.19570 2.34964 D11 -0.61379 -0.00056 -0.01128 -0.17475 -0.18602 -0.79981 D12 0.43748 -0.00121 -0.00957 -0.19797 -0.20756 0.22992 D13 -2.72165 -0.00106 -0.01237 -0.18547 -0.19788 -2.91953 D14 -1.62405 -0.00082 -0.00967 -0.18912 -0.19878 -1.82283 D15 1.50001 -0.00067 -0.01248 -0.17662 -0.18910 1.31091 D16 -0.41614 0.00018 0.03080 0.09783 0.12861 -0.28752 D17 2.71561 0.00089 0.02329 0.15277 0.17600 2.89160 D18 -2.54464 0.00018 0.02614 0.09819 0.12438 -2.42026 D19 0.58710 0.00089 0.01863 0.15313 0.17177 0.75887 D20 1.70819 0.00051 0.02385 0.11198 0.13586 1.84405 D21 -1.44325 0.00122 0.01633 0.16692 0.18325 -1.26000 D22 -3.14122 0.00079 -0.00422 0.04458 0.04037 -3.10085 D23 0.01530 -0.00002 0.00168 0.01257 0.01427 0.02957 D24 0.01060 0.00005 0.00344 -0.01248 -0.00906 0.00154 D25 -3.11606 -0.00076 0.00935 -0.04449 -0.03516 3.13197 D26 3.11547 0.00023 -0.00351 0.01274 0.00924 3.12471 D27 -0.00802 0.00008 -0.00061 -0.00008 -0.00070 -0.00872 D28 -0.02393 -0.00004 -0.00256 0.00245 -0.00010 -0.02403 D29 3.13576 -0.00018 0.00034 -0.01037 -0.01004 3.12572 Item Value Threshold Converged? Maximum Force 0.006026 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.399011 0.001800 NO RMS Displacement 0.109973 0.001200 NO Predicted change in Energy=-1.591980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572548 -0.063612 -0.518752 2 6 0 0.633237 0.231156 0.395999 3 6 0 1.871925 -0.572897 0.074623 4 6 0 1.932471 -1.661938 -0.661133 5 6 0 -2.527070 1.431571 -1.025022 6 6 0 -1.769076 0.790492 -0.161006 7 1 0 -0.287220 0.109408 -1.550988 8 1 0 0.874897 1.287836 0.333218 9 1 0 2.770879 -0.203763 0.540101 10 1 0 2.857175 -2.188628 -0.804778 11 1 0 -3.374928 2.012377 -0.714740 12 1 0 -1.993678 0.850944 0.891173 13 1 0 0.349581 0.039163 1.430052 14 1 0 -0.846017 -1.111651 -0.427178 15 1 0 -2.332162 1.411352 -2.082254 16 1 0 1.073981 -2.088215 -1.145725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541939 0.000000 3 C 2.566498 1.511334 0.000000 4 C 2.974901 2.527715 1.315680 0.000000 5 C 2.512377 3.667129 4.957648 5.439644 0.000000 6 C 1.512996 2.528679 3.895027 4.468332 1.316078 7 H 1.084831 2.157040 2.787482 2.975993 2.653618 8 H 2.155774 1.085778 2.126797 3.287608 3.665904 9 H 3.509888 2.186191 1.077519 2.066922 5.761267 10 H 4.044811 3.499017 2.086780 1.073831 6.491875 11 H 3.493061 4.524585 5.902220 6.455381 1.073533 12 H 2.200889 2.744087 4.199638 4.913133 2.072062 13 H 2.158407 1.089306 2.128223 3.126074 4.030051 14 H 1.086994 2.160774 2.815896 2.842103 3.106660 15 H 2.777823 4.040815 5.124813 5.445346 1.075239 16 H 2.683872 2.819690 2.102892 1.074033 5.036967 6 7 8 9 10 6 C 0.000000 7 H 2.142854 0.000000 8 H 2.735361 2.507875 0.000000 9 H 4.700136 3.717888 2.421243 0.000000 10 H 5.540017 3.965478 4.160560 2.399132 0.000000 11 H 2.092459 3.722169 4.436686 6.652581 7.516359 12 H 1.077582 3.070183 2.954811 4.892510 5.970428 13 H 2.754028 3.049106 1.743040 2.591082 4.030575 14 H 2.130970 1.751054 3.049145 3.852509 3.875060 15 H 2.096122 2.481751 4.016838 5.960400 6.443680 16 H 4.164084 2.616611 3.691156 3.045099 1.818270 11 12 13 14 15 11 H 0.000000 12 H 2.415727 0.000000 13 H 4.729236 2.537763 0.000000 14 H 4.029595 2.628108 2.490608 0.000000 15 H 1.821727 3.044651 4.627196 3.363547 0.000000 16 H 6.065756 4.711490 3.418350 2.270766 4.972511 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 -0.409364 -0.311702 0.165135 2 6 0 0.585422 0.848897 -0.037315 3 6 0 2.021539 0.415328 -0.220940 4 6 0 2.529555 -0.763010 0.069671 5 6 0 -2.880388 -0.322770 -0.288686 6 6 0 -1.829438 0.187766 0.317050 7 1 0 -0.341824 -0.990000 -0.678789 8 1 0 0.280731 1.428998 -0.903086 9 1 0 2.670722 1.187389 -0.599794 10 1 0 3.575300 -0.968560 -0.061784 11 1 0 -3.869515 0.063686 -0.131359 12 1 0 -1.954714 1.023153 0.986090 13 1 0 0.528655 1.518632 0.819902 14 1 0 -0.133822 -0.870640 1.055765 15 1 0 -2.800845 -1.146598 -0.975069 16 1 0 1.941352 -1.573113 0.458637 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8265975 1.5236416 1.4163747 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 214.9036571211 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) = -231.689680481 A.U. after 11 cycles Convg = 0.5876D-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 -0.001326954 0.000861336 -0.001511819 2 6 -0.001662717 0.000910577 -0.001134856 3 6 0.001450482 -0.000475441 0.003843445 4 6 0.000087689 -0.001812974 -0.001464702 5 6 0.000726280 0.001387484 -0.000827415 6 6 0.000717904 -0.000730966 0.000688344 7 1 -0.000852064 -0.000254649 0.000293075 8 1 -0.000459991 0.000092056 -0.000595714 9 1 0.000013539 -0.000983996 -0.000643539 10 1 0.000156448 0.000910339 -0.000331512 11 1 0.000216822 -0.000107244 0.000542171 12 1 -0.000975881 -0.000819189 -0.000415662 13 1 0.000900840 0.000219160 -0.000458901 14 1 0.000003496 0.000724302 0.001145364 15 1 0.000234600 -0.000766938 0.000496892 16 1 0.000769507 0.000846145 0.000374828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003843445 RMS 0.001000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003210333 RMS 0.000787536 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 3 4 DE= -1.64D-03 DEPred=-1.59D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 6.45D-01 DXNew= 1.4270D+00 1.9361D+00 Trust test= 1.03D+00 RLast= 6.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00228 0.00254 0.01264 0.01536 Eigenvalues --- 0.02680 0.02682 0.02709 0.02931 0.03841 Eigenvalues --- 0.04025 0.05303 0.05449 0.09089 0.09580 Eigenvalues --- 0.12678 0.13018 0.15879 0.16000 0.16000 Eigenvalues --- 0.16007 0.16033 0.16358 0.21731 0.22000 Eigenvalues --- 0.22373 0.25687 0.28053 0.28553 0.33800 Eigenvalues --- 0.37111 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37376 0.39422 Eigenvalues --- 0.54320 0.57107 RFO step: Lambda=-1.37868257D-03 EMin= 1.17432888D-03 Quartic linear search produced a step of 0.49381. Iteration 1 RMS(Cart)= 0.11429691 RMS(Int)= 0.01726153 Iteration 2 RMS(Cart)= 0.02471792 RMS(Int)= 0.00028905 Iteration 3 RMS(Cart)= 0.00036843 RMS(Int)= 0.00011174 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91384 0.00068 -0.00379 0.00187 -0.00192 2.91192 R2 2.85915 -0.00120 -0.00453 -0.00724 -0.01177 2.84738 R3 2.05003 -0.00054 0.00098 -0.00049 0.00050 2.05053 R4 2.05412 -0.00060 0.00170 0.00000 0.00170 2.05582 R5 2.85601 0.00246 -0.00797 0.00494 -0.00304 2.85297 R6 2.05182 0.00002 -0.00026 0.00152 0.00126 2.05308 R7 2.05849 -0.00071 0.00101 -0.00074 0.00027 2.05876 R8 2.48628 0.00089 0.00328 -0.00165 0.00163 2.48790 R9 2.03622 -0.00060 0.00111 -0.00112 -0.00001 2.03620 R10 2.02925 -0.00027 0.00026 -0.00049 -0.00023 2.02901 R11 2.02963 -0.00112 0.00201 -0.00246 -0.00045 2.02917 R12 2.48703 -0.00057 0.00354 -0.00426 -0.00072 2.48631 R13 2.02868 -0.00007 0.00026 0.00000 0.00026 2.02894 R14 2.03191 -0.00043 0.00066 -0.00087 -0.00021 2.03169 R15 2.03633 -0.00025 0.00109 -0.00005 0.00104 2.03737 A1 1.95006 -0.00059 0.00377 -0.00478 -0.00104 1.94902 A2 1.90532 0.00046 0.00057 0.00494 0.00546 1.91078 A3 1.90824 0.00009 -0.00378 -0.00131 -0.00510 1.90313 A4 1.92086 -0.00008 0.00392 -0.00048 0.00341 1.92426 A5 1.90223 -0.00003 0.00120 -0.00256 -0.00136 1.90088 A6 1.87560 0.00016 -0.00604 0.00453 -0.00151 1.87409 A7 1.99661 0.00321 -0.00726 0.01675 0.00948 2.00610 A8 1.90264 -0.00122 0.00283 -0.00391 -0.00112 1.90152 A9 1.90269 -0.00054 0.00259 -0.00166 0.00095 1.90364 A10 1.89974 -0.00068 0.00450 0.00036 0.00483 1.90458 A11 1.89812 -0.00140 0.00687 -0.01061 -0.00374 1.89438 A12 1.85915 0.00047 -0.00994 -0.00218 -0.01212 1.84703 A13 2.21056 0.00090 -0.00483 0.00706 0.00174 2.21229 A14 1.99288 0.00058 -0.00019 0.00171 0.00104 1.99391 A15 2.07916 -0.00146 0.00475 -0.00650 -0.00224 2.07693 A16 2.11814 -0.00045 0.00543 -0.00191 0.00333 2.12147 A17 2.14606 -0.00009 0.00041 0.00076 0.00098 2.14704 A18 2.01893 0.00055 -0.00582 0.00156 -0.00445 2.01448 A19 2.12782 -0.00030 0.00261 -0.00095 0.00164 2.12947 A20 2.13170 -0.00057 0.00432 -0.00239 0.00191 2.13361 A21 2.02364 0.00088 -0.00694 0.00342 -0.00353 2.02011 A22 2.18368 -0.00096 0.00563 -0.00177 0.00385 2.18753 A23 2.01239 0.00084 -0.00625 0.00183 -0.00443 2.00796 A24 2.08709 0.00012 0.00067 -0.00007 0.00059 2.08768 D1 -3.12329 -0.00016 0.02931 -0.01540 0.01391 -3.10939 D2 -0.99214 0.00026 0.03228 -0.00629 0.02599 -0.96615 D3 1.03081 -0.00015 0.02342 -0.01195 0.01146 1.04227 D4 -0.99462 -0.00033 0.03706 -0.01576 0.02130 -0.97332 D5 1.13653 0.00009 0.04003 -0.00665 0.03338 1.16992 D6 -3.12370 -0.00032 0.03117 -0.01232 0.01886 -3.10484 D7 1.05267 0.00019 0.02789 -0.00822 0.01967 1.07234 D8 -3.09937 0.00061 0.03087 0.00089 0.03176 -3.06761 D9 -1.07641 0.00020 0.02201 -0.00478 0.01723 -1.05918 D10 2.34964 -0.00050 -0.09664 -0.15131 -0.24793 2.10171 D11 -0.79981 -0.00049 -0.09186 -0.15315 -0.24501 -1.04482 D12 0.22992 -0.00064 -0.10249 -0.15404 -0.25654 -0.02662 D13 -2.91953 -0.00063 -0.09771 -0.15588 -0.25361 3.11004 D14 -1.82283 -0.00078 -0.09816 -0.15773 -0.25587 -2.07870 D15 1.31091 -0.00077 -0.09338 -0.15957 -0.25295 1.05796 D16 -0.28752 0.00076 0.06351 0.16841 0.23199 -0.05554 D17 2.89160 0.00004 0.08691 0.09662 0.18351 3.07512 D18 -2.42026 0.00065 0.06142 0.16167 0.22313 -2.19713 D19 0.75887 -0.00008 0.08482 0.08988 0.17465 0.93352 D20 1.84405 0.00122 0.06709 0.16981 0.23693 2.08098 D21 -1.26000 0.00049 0.09049 0.09802 0.18845 -1.07155 D22 -3.10085 -0.00110 0.01994 -0.06830 -0.04830 3.13404 D23 0.02957 -0.00014 0.00705 -0.02243 -0.01532 0.01426 D24 0.00154 -0.00029 -0.00447 0.00684 0.00231 0.00385 D25 3.13197 0.00066 -0.01736 0.05272 0.03529 -3.11593 D26 3.12471 0.00009 0.00456 0.00039 0.00497 3.12968 D27 -0.00872 0.00007 -0.00034 0.00230 0.00194 -0.00678 D28 -0.02403 0.00038 -0.00005 0.01430 0.01426 -0.00977 D29 3.12572 0.00037 -0.00496 0.01621 0.01124 3.13696 Item Value Threshold Converged? Maximum Force 0.003210 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.437805 0.001800 NO RMS Displacement 0.134367 0.001200 NO Predicted change in Energy=-1.312569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626145 -0.156355 -0.446714 2 6 0 0.617339 0.246864 0.369128 3 6 0 1.854430 -0.572616 0.091035 4 6 0 1.948565 -1.607646 -0.717132 5 6 0 -2.440513 1.477381 -1.024278 6 6 0 -1.802781 0.735132 -0.144835 7 1 0 -0.390959 -0.122268 -1.505465 8 1 0 0.835768 1.294991 0.184530 9 1 0 2.733065 -0.240473 0.618968 10 1 0 2.877256 -2.127748 -0.858112 11 1 0 -3.281727 2.086347 -0.751720 12 1 0 -2.122646 0.735794 0.884753 13 1 0 0.385228 0.174280 1.431086 14 1 0 -0.891047 -1.183591 -0.205631 15 1 0 -2.155115 1.511975 -2.060254 16 1 0 1.120730 -1.978473 -1.291770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540920 0.000000 3 C 2.572100 1.509728 0.000000 4 C 2.967912 2.528108 1.316542 0.000000 5 C 2.508905 3.578576 4.888041 5.373615 0.000000 6 C 1.506768 2.521813 3.891148 4.459678 1.315697 7 H 1.085094 2.160329 2.791666 2.881179 2.644067 8 H 2.154545 1.086442 2.129406 3.236760 3.496927 9 H 3.525201 2.185455 1.077511 2.066341 5.693610 10 H 4.040972 3.500304 2.089375 1.073708 6.426759 11 H 3.489249 4.454516 5.844693 6.403338 1.073671 12 H 2.192773 2.830625 4.261345 4.963115 2.072533 13 H 2.158316 1.089449 2.124181 3.199082 3.963798 14 H 1.087892 2.156798 2.828241 2.916307 3.186189 15 H 2.779314 3.897294 5.004999 5.326932 1.075125 16 H 2.661918 2.822075 2.104020 1.073793 4.969601 6 7 8 9 10 6 C 0.000000 7 H 2.140021 0.000000 8 H 2.717326 2.523800 0.000000 9 H 4.702031 3.779778 2.479137 0.000000 10 H 5.532412 3.888733 4.119456 2.400909 0.000000 11 H 2.093174 3.715192 4.296111 6.593224 7.463444 12 H 1.078131 3.073785 3.091153 4.960007 6.019674 13 H 2.754172 3.051842 1.735765 2.518709 4.092672 14 H 2.125195 1.751017 3.045896 3.834530 3.939197 15 H 2.096773 2.467952 3.745867 5.843253 6.325938 16 H 4.150425 2.403408 3.602254 3.044863 1.815413 11 12 13 14 15 11 H 0.000000 12 H 2.417748 0.000000 13 H 4.676238 2.627396 0.000000 14 H 4.087305 2.527809 2.480229 0.000000 15 H 1.819731 3.045748 4.520202 3.507645 0.000000 16 H 6.016315 4.756468 3.548134 2.420492 4.848191 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 -0.404015 -0.312945 0.293115 2 6 0 0.554895 0.835900 -0.074422 3 6 0 2.005302 0.437561 -0.204513 4 6 0 2.518115 -0.754169 0.019290 5 6 0 -2.822491 -0.308431 -0.374387 6 6 0 -1.834398 0.155998 0.359804 7 1 0 -0.304623 -1.113436 -0.432669 8 1 0 0.224638 1.286687 -1.006129 9 1 0 2.656002 1.234535 -0.524595 10 1 0 3.566829 -0.947175 -0.106388 11 1 0 -3.826651 0.058340 -0.274836 12 1 0 -2.026849 0.932890 1.082138 13 1 0 0.477010 1.619273 0.678678 14 1 0 -0.119593 -0.716235 1.262635 15 1 0 -2.677632 -1.079238 -1.109755 16 1 0 1.926425 -1.599123 0.317597 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4167396 1.5447529 1.4462609 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 215.3409031356 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) = -231.690703505 A.U. after 12 cycles Convg = 0.4092D-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 0.000099296 -0.002616759 -0.002873367 2 6 -0.001894763 0.001612146 0.002781721 3 6 0.002092707 0.000056171 -0.000537133 4 6 0.000106457 -0.000249300 -0.002301893 5 6 -0.000212653 0.001153052 -0.001424948 6 6 -0.001185729 0.000135736 0.002218633 7 1 -0.000769139 0.001062627 0.000618316 8 1 0.000512183 -0.000219011 -0.001455472 9 1 -0.000432081 -0.001126378 0.000357306 10 1 0.000232258 0.000499776 0.000998770 11 1 0.000435863 -0.000024218 0.000886604 12 1 -0.000381506 0.000254722 -0.000725687 13 1 0.000101169 -0.000486571 -0.000707375 14 1 0.000805800 0.000738920 0.000197489 15 1 0.000565622 -0.000996577 0.000457907 16 1 -0.000075485 0.000205664 0.001509130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002873367 RMS 0.001152855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001904927 RMS 0.000703399 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= -1.02D-03 DEPred=-1.31D-03 R= 7.79D-01 SS= 1.41D+00 RLast= 8.06D-01 DXNew= 2.4000D+00 2.4185D+00 Trust test= 7.79D-01 RLast= 8.06D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00150 0.00227 0.00326 0.01266 0.01599 Eigenvalues --- 0.02680 0.02682 0.02687 0.03170 0.03846 Eigenvalues --- 0.04044 0.05289 0.05458 0.09087 0.09682 Eigenvalues --- 0.12692 0.13080 0.15893 0.15999 0.16000 Eigenvalues --- 0.16004 0.16032 0.16270 0.21621 0.21944 Eigenvalues --- 0.22346 0.25404 0.28264 0.28552 0.32748 Eigenvalues --- 0.37050 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37352 0.38284 Eigenvalues --- 0.54205 0.57136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.58024312D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07931 -0.07931 Iteration 1 RMS(Cart)= 0.08596359 RMS(Int)= 0.00273122 Iteration 2 RMS(Cart)= 0.00493692 RMS(Int)= 0.00005820 Iteration 3 RMS(Cart)= 0.00001187 RMS(Int)= 0.00005786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005786 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91192 0.00094 -0.00015 0.00253 0.00238 2.91430 R2 2.84738 0.00120 -0.00093 0.00138 0.00044 2.84782 R3 2.05053 -0.00074 0.00004 -0.00141 -0.00137 2.04916 R4 2.05582 -0.00085 0.00013 -0.00116 -0.00103 2.05479 R5 2.85297 0.00190 -0.00024 0.00358 0.00334 2.85631 R6 2.05308 0.00014 0.00010 0.00128 0.00138 2.05446 R7 2.05876 -0.00068 0.00002 -0.00115 -0.00113 2.05763 R8 2.48790 -0.00047 0.00013 -0.00215 -0.00202 2.48588 R9 2.03620 -0.00052 0.00000 -0.00107 -0.00107 2.03514 R10 2.02901 -0.00017 -0.00002 -0.00035 -0.00036 2.02865 R11 2.02917 -0.00082 -0.00004 -0.00175 -0.00179 2.02739 R12 2.48631 -0.00025 -0.00006 -0.00174 -0.00180 2.48451 R13 2.02894 -0.00013 0.00002 -0.00022 -0.00020 2.02875 R14 2.03169 -0.00032 -0.00002 -0.00069 -0.00070 2.03099 R15 2.03737 -0.00058 0.00008 -0.00110 -0.00102 2.03636 A1 1.94902 -0.00147 -0.00008 -0.00931 -0.00941 1.93962 A2 1.91078 0.00075 0.00043 0.00369 0.00409 1.91487 A3 1.90313 -0.00006 -0.00040 -0.00188 -0.00228 1.90085 A4 1.92426 -0.00017 0.00027 -0.00489 -0.00463 1.91964 A5 1.90088 0.00084 -0.00011 0.00645 0.00633 1.90720 A6 1.87409 0.00017 -0.00012 0.00661 0.00649 1.88058 A7 2.00610 0.00163 0.00075 0.00692 0.00768 2.01378 A8 1.90152 -0.00065 -0.00009 -0.00387 -0.00396 1.89757 A9 1.90364 -0.00046 0.00008 -0.00034 -0.00026 1.90337 A10 1.90458 -0.00072 0.00038 -0.00503 -0.00465 1.89993 A11 1.89438 -0.00067 -0.00030 -0.00392 -0.00422 1.89016 A12 1.84703 0.00082 -0.00096 0.00633 0.00536 1.85239 A13 2.21229 0.00051 0.00014 0.00354 0.00354 2.21583 A14 1.99391 0.00020 0.00008 -0.00031 -0.00037 1.99355 A15 2.07693 -0.00070 -0.00018 -0.00294 -0.00326 2.07367 A16 2.12147 -0.00090 0.00026 -0.00438 -0.00433 2.11714 A17 2.14704 -0.00032 0.00008 -0.00093 -0.00107 2.14597 A18 2.01448 0.00124 -0.00035 0.00603 0.00547 2.01995 A19 2.12947 -0.00042 0.00013 -0.00168 -0.00155 2.12791 A20 2.13361 -0.00096 0.00015 -0.00491 -0.00476 2.12884 A21 2.02011 0.00137 -0.00028 0.00660 0.00632 2.02643 A22 2.18753 -0.00160 0.00031 -0.00510 -0.00488 2.18266 A23 2.00796 0.00142 -0.00035 0.00523 0.00480 2.01276 A24 2.08768 0.00018 0.00005 -0.00003 -0.00007 2.08762 D1 -3.10939 0.00009 0.00110 -0.09024 -0.08912 3.08468 D2 -0.96615 -0.00020 0.00206 -0.09494 -0.09287 -1.05902 D3 1.04227 0.00017 0.00091 -0.08970 -0.08878 0.95349 D4 -0.97332 -0.00058 0.00169 -0.10012 -0.09843 -1.07175 D5 1.16992 -0.00087 0.00265 -0.10482 -0.10217 1.06774 D6 -3.10484 -0.00050 0.00150 -0.09958 -0.09809 3.08025 D7 1.07234 0.00001 0.00156 -0.09114 -0.08959 0.98276 D8 -3.06761 -0.00027 0.00252 -0.09584 -0.09333 3.12225 D9 -1.05918 0.00010 0.00137 -0.09061 -0.08925 -1.14843 D10 2.10171 -0.00020 -0.01966 -0.12504 -0.14469 1.95702 D11 -1.04482 0.00010 -0.01943 -0.10153 -0.12093 -1.16574 D12 -0.02662 -0.00003 -0.02034 -0.11997 -0.14035 -0.16696 D13 3.11004 0.00026 -0.02011 -0.09646 -0.11658 2.99346 D14 -2.07870 -0.00064 -0.02029 -0.12900 -0.14931 -2.22801 D15 1.05796 -0.00035 -0.02006 -0.10549 -0.12554 0.93242 D16 -0.05554 -0.00023 0.01840 0.04237 0.06076 0.00523 D17 3.07512 0.00022 0.01455 0.07521 0.08978 -3.11829 D18 -2.19713 0.00001 0.01770 0.04643 0.06413 -2.13301 D19 0.93352 0.00046 0.01385 0.07928 0.09314 1.02666 D20 2.08098 -0.00022 0.01879 0.04372 0.06249 2.14347 D21 -1.07155 0.00023 0.01495 0.07656 0.09151 -0.98004 D22 3.13404 0.00057 -0.00383 0.02752 0.02367 -3.12548 D23 0.01426 -0.00063 -0.00121 -0.01449 -0.01572 -0.00146 D24 0.00385 0.00010 0.00018 -0.00674 -0.00655 -0.00270 D25 -3.11593 -0.00110 0.00280 -0.04875 -0.04594 3.12131 D26 3.12968 0.00052 0.00039 0.02608 0.02645 -3.12706 D27 -0.00678 0.00021 0.00015 0.00156 0.00173 -0.00504 D28 -0.00977 0.00043 0.00113 0.02412 0.02523 0.01546 D29 3.13696 0.00012 0.00089 -0.00039 0.00052 3.13748 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.297789 0.001800 NO RMS Displacement 0.087531 0.001200 NO Predicted change in Energy=-3.011467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637466 -0.176877 -0.481743 2 6 0 0.612870 0.278528 0.297734 3 6 0 1.850242 -0.563474 0.086647 4 6 0 1.964138 -1.622223 -0.685717 5 6 0 -2.422224 1.512586 -0.967616 6 6 0 -1.831022 0.677955 -0.141527 7 1 0 -0.440854 -0.131747 -1.547184 8 1 0 0.837426 1.307214 0.026947 9 1 0 2.705627 -0.242542 0.656851 10 1 0 2.888290 -2.163786 -0.757040 11 1 0 -3.263449 2.108141 -0.667280 12 1 0 -2.191109 0.585194 0.869878 13 1 0 0.383944 0.288924 1.362198 14 1 0 -0.853285 -1.211955 -0.228043 15 1 0 -2.092382 1.637932 -1.982794 16 1 0 1.150700 -2.010276 -1.267723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542180 0.000000 3 C 2.580933 1.511494 0.000000 4 C 2.983115 2.530999 1.315472 0.000000 5 C 2.505139 3.512237 4.865744 5.398766 0.000000 6 C 1.507004 2.514975 3.891646 4.471040 1.314745 7 H 1.084370 2.163881 2.846913 2.957640 2.639234 8 H 2.153277 1.087173 2.128106 3.218536 3.414184 9 H 3.532277 2.186347 1.076947 2.062962 5.658112 10 H 4.056421 3.500712 2.085749 1.073515 6.462323 11 H 3.485903 4.393698 5.818571 6.422120 1.073567 12 H 2.195777 2.878140 4.273805 4.955668 2.071196 13 H 2.158789 1.088853 2.122179 3.216124 3.847072 14 H 1.087348 2.155828 2.797966 2.883689 3.229808 15 H 2.768297 3.790406 4.967198 5.363430 1.074753 16 H 2.678928 2.824631 2.101645 1.072846 5.026570 6 7 8 9 10 6 C 0.000000 7 H 2.136365 0.000000 8 H 2.746810 2.486463 0.000000 9 H 4.697436 3.843227 2.507728 0.000000 10 H 5.543127 3.979537 4.107131 2.392412 0.000000 11 H 2.091339 3.709228 4.235636 6.550489 7.490081 12 H 1.077593 3.069134 3.225503 4.970770 6.000337 13 H 2.705292 3.053156 1.739384 2.483986 4.096182 14 H 2.129604 1.754160 3.044624 3.793238 3.896820 15 H 2.092876 2.459485 3.568222 5.790061 6.384562 16 H 4.169600 2.477905 3.574920 3.040834 1.817576 11 12 13 14 15 11 H 0.000000 12 H 2.414981 0.000000 13 H 4.553220 2.638381 0.000000 14 H 4.126119 2.494984 2.512417 0.000000 15 H 1.822929 3.042324 4.375042 3.568805 0.000000 16 H 6.066845 4.740621 3.576412 2.394620 4.933390 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 -0.404150 -0.377693 0.261059 2 6 0 0.524886 0.808320 -0.068460 3 6 0 1.994655 0.470910 -0.171171 4 6 0 2.547155 -0.712728 -0.015572 5 6 0 -2.815745 -0.224330 -0.399556 6 6 0 -1.831939 0.078031 0.418525 7 1 0 -0.337482 -1.123472 -0.523305 8 1 0 0.200806 1.255800 -1.004772 9 1 0 2.628553 1.316266 -0.379404 10 1 0 3.609260 -0.847256 -0.094759 11 1 0 -3.813994 0.139556 -0.245831 12 1 0 -2.022131 0.712630 1.268417 13 1 0 0.403072 1.577435 0.692608 14 1 0 -0.070687 -0.839853 1.187092 15 1 0 -2.667992 -0.850585 -1.260409 16 1 0 1.981422 -1.595575 0.211419 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6770772 1.5383563 1.4522799 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 215.4263877966 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) = -231.690892894 A.U. after 12 cycles Convg = 0.4379D-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 0.000351263 -0.002796305 -0.001586395 2 6 -0.000189601 0.001937049 0.001505734 3 6 0.000208710 -0.000412987 0.001621113 4 6 -0.000353160 -0.002103912 -0.000346711 5 6 -0.000796959 0.001337483 -0.001553619 6 6 -0.000192020 0.000184525 0.002626704 7 1 0.000210440 0.000176903 0.000279260 8 1 -0.000218872 -0.000345869 -0.000260070 9 1 0.000234026 0.000557706 -0.000722767 10 1 0.000276283 0.000543879 -0.000145336 11 1 0.000116144 -0.000165911 0.000242256 12 1 -0.000023053 0.000151068 -0.000387169 13 1 0.000005026 -0.000291753 -0.000624306 14 1 0.000243909 0.000860323 -0.000254485 15 1 0.000160981 -0.000403427 0.000015149 16 1 -0.000033117 0.000771230 -0.000409359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002796305 RMS 0.000913684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001535837 RMS 0.000475990 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 5 6 DE= -1.89D-04 DEPred=-3.01D-04 R= 6.29D-01 SS= 1.41D+00 RLast= 4.77D-01 DXNew= 4.0363D+00 1.4309D+00 Trust test= 6.29D-01 RLast= 4.77D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00228 0.00338 0.01255 0.01678 Eigenvalues --- 0.02641 0.02683 0.02690 0.03622 0.03940 Eigenvalues --- 0.04092 0.05269 0.05310 0.08990 0.09756 Eigenvalues --- 0.12545 0.13119 0.14875 0.15994 0.16000 Eigenvalues --- 0.16001 0.16035 0.16267 0.20702 0.21957 Eigenvalues --- 0.22182 0.25745 0.27997 0.28551 0.32800 Eigenvalues --- 0.36846 0.37221 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37417 0.38043 Eigenvalues --- 0.54220 0.57863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.98863141D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73021 0.26102 0.00877 Iteration 1 RMS(Cart)= 0.02774844 RMS(Int)= 0.00030459 Iteration 2 RMS(Cart)= 0.00043552 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000982 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91430 0.00045 -0.00063 0.00239 0.00176 2.91606 R2 2.84782 0.00142 -0.00002 0.00576 0.00575 2.85357 R3 2.04916 -0.00023 0.00036 -0.00141 -0.00105 2.04811 R4 2.05479 -0.00093 0.00026 -0.00290 -0.00263 2.05216 R5 2.85631 0.00063 -0.00087 0.00432 0.00345 2.85976 R6 2.05446 -0.00031 -0.00038 -0.00063 -0.00101 2.05345 R7 2.05763 -0.00061 0.00030 -0.00215 -0.00185 2.05579 R8 2.48588 0.00115 0.00053 0.00171 0.00225 2.48813 R9 2.03514 -0.00003 0.00029 -0.00068 -0.00039 2.03474 R10 2.02865 -0.00003 0.00010 -0.00027 -0.00017 2.02848 R11 2.02739 -0.00003 0.00049 -0.00090 -0.00041 2.02697 R12 2.48451 0.00154 0.00049 0.00250 0.00299 2.48750 R13 2.02875 -0.00012 0.00005 -0.00041 -0.00036 2.02839 R14 2.03099 -0.00001 0.00019 -0.00041 -0.00022 2.03077 R15 2.03636 -0.00037 0.00027 -0.00144 -0.00117 2.03518 A1 1.93962 -0.00096 0.00255 -0.00739 -0.00484 1.93477 A2 1.91487 0.00010 -0.00115 -0.00029 -0.00144 1.91342 A3 1.90085 0.00022 0.00066 0.00107 0.00173 1.90258 A4 1.91964 0.00027 0.00122 -0.00270 -0.00149 1.91814 A5 1.90720 0.00046 -0.00170 0.00545 0.00376 1.91097 A6 1.88058 -0.00006 -0.00174 0.00429 0.00256 1.88314 A7 2.01378 -0.00079 -0.00215 -0.00136 -0.00353 2.01025 A8 1.89757 -0.00001 0.00108 -0.00377 -0.00271 1.89485 A9 1.90337 0.00014 0.00006 0.00106 0.00112 1.90449 A10 1.89993 0.00027 0.00121 -0.00284 -0.00165 1.89828 A11 1.89016 0.00036 0.00117 0.00180 0.00298 1.89313 A12 1.85239 0.00010 -0.00134 0.00580 0.00447 1.85686 A13 2.21583 -0.00053 -0.00097 -0.00142 -0.00242 2.21341 A14 1.99355 0.00026 0.00009 0.00181 0.00187 1.99542 A15 2.07367 0.00029 0.00090 -0.00018 0.00068 2.07435 A16 2.11714 -0.00020 0.00114 -0.00328 -0.00214 2.11500 A17 2.14597 -0.00034 0.00028 -0.00245 -0.00217 2.14380 A18 2.01995 0.00055 -0.00144 0.00586 0.00443 2.02438 A19 2.12791 -0.00013 0.00040 -0.00173 -0.00132 2.12659 A20 2.12884 -0.00033 0.00127 -0.00403 -0.00277 2.12608 A21 2.02643 0.00046 -0.00167 0.00576 0.00409 2.03051 A22 2.18266 -0.00092 0.00128 -0.00640 -0.00510 2.17756 A23 2.01276 0.00066 -0.00126 0.00570 0.00446 2.01722 A24 2.08762 0.00027 0.00001 0.00061 0.00065 2.08826 D1 3.08468 0.00028 0.02392 0.00648 0.03039 3.11506 D2 -1.05902 0.00006 0.02483 -0.00115 0.02367 -1.03535 D3 0.95349 0.00026 0.02385 0.00426 0.02810 0.98159 D4 -1.07175 0.00005 0.02637 -0.00201 0.02436 -1.04739 D5 1.06774 -0.00016 0.02727 -0.00964 0.01764 1.08539 D6 3.08025 0.00003 0.02630 -0.00423 0.02208 3.10233 D7 0.98276 0.00017 0.02400 0.00364 0.02763 1.01039 D8 3.12225 -0.00005 0.02490 -0.00399 0.02091 -3.14002 D9 -1.14843 0.00014 0.02393 0.00142 0.02535 -1.12308 D10 1.95702 0.00004 0.04121 -0.00801 0.03320 1.99022 D11 -1.16574 -0.00002 0.03477 -0.00217 0.03260 -1.13314 D12 -0.16696 0.00037 0.04011 -0.00089 0.03923 -0.12774 D13 2.99346 0.00031 0.03368 0.00495 0.03863 3.03209 D14 -2.22801 0.00000 0.04252 -0.00779 0.03474 -2.19327 D15 0.93242 -0.00006 0.03609 -0.00194 0.03414 0.96656 D16 0.00523 0.00019 -0.01843 0.00545 -0.01297 -0.00775 D17 -3.11829 -0.00039 -0.02583 -0.00864 -0.03447 3.13043 D18 -2.13301 0.00056 -0.01926 0.01358 -0.00567 -2.13868 D19 1.02666 -0.00003 -0.02666 -0.00050 -0.02717 0.99950 D20 2.14347 0.00011 -0.01894 0.00727 -0.01166 2.13181 D21 -0.98004 -0.00048 -0.02634 -0.00681 -0.03316 -1.01320 D22 -3.12548 -0.00074 -0.00596 -0.01294 -0.01889 3.13881 D23 -0.00146 0.00033 0.00438 -0.00394 0.00044 -0.00102 D24 -0.00270 -0.00013 0.00175 0.00174 0.00348 0.00078 D25 3.12131 0.00095 0.01208 0.01074 0.02282 -3.13906 D26 -3.12706 -0.00001 -0.00718 0.00876 0.00158 -3.12547 D27 -0.00504 0.00005 -0.00048 0.00273 0.00224 -0.00280 D28 0.01546 0.00013 -0.00693 0.01095 0.00402 0.01948 D29 3.13748 0.00019 -0.00024 0.00492 0.00468 -3.14103 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.088275 0.001800 NO RMS Displacement 0.027659 0.001200 NO Predicted change in Energy=-7.864578D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639006 -0.180286 -0.468810 2 6 0 0.608335 0.266485 0.322220 3 6 0 1.850198 -0.566716 0.090529 4 6 0 1.960762 -1.616077 -0.697006 5 6 0 -2.419946 1.505340 -0.985247 6 6 0 -1.826460 0.691757 -0.137557 7 1 0 -0.432120 -0.133689 -1.531675 8 1 0 0.828026 1.299683 0.067222 9 1 0 2.714899 -0.236565 0.640672 10 1 0 2.891761 -2.141173 -0.795782 11 1 0 -3.253601 2.115977 -0.694941 12 1 0 -2.178247 0.631907 0.878580 13 1 0 0.378963 0.254849 1.385576 14 1 0 -0.866083 -1.212185 -0.217974 15 1 0 -2.098129 1.592253 -2.006874 16 1 0 1.142096 -1.997967 -1.275344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543111 0.000000 3 C 2.580373 1.513318 0.000000 4 C 2.978651 2.532177 1.316660 0.000000 5 C 2.505951 3.523452 4.866708 5.386736 0.000000 6 C 1.510045 2.514056 3.892762 4.470138 1.316329 7 H 1.083815 2.163241 2.833378 2.935988 2.633715 8 H 2.151702 1.086639 2.128103 3.220060 3.420425 9 H 3.533101 2.189084 1.076738 2.064257 5.660785 10 H 4.051950 3.501540 2.085501 1.073425 6.445710 11 H 3.487129 4.401112 5.819156 6.412317 1.073376 12 H 2.200995 2.864980 4.276225 4.966619 2.072476 13 H 2.159711 1.087875 2.125241 3.215525 3.875361 14 H 1.085955 2.156893 2.808913 2.895454 3.223064 15 H 2.763436 3.808843 4.964830 5.337015 1.074636 16 H 2.669605 2.822208 2.101308 1.072627 5.004544 6 7 8 9 10 6 C 0.000000 7 H 2.137548 0.000000 8 H 2.730898 2.489777 0.000000 9 H 4.700146 3.825363 2.499839 0.000000 10 H 5.542595 3.952178 4.104054 2.392114 0.000000 11 H 2.091844 3.704305 4.231655 6.552962 7.476561 12 H 1.076973 3.073179 3.184636 4.975312 6.016514 13 H 2.715642 3.052731 1.741089 2.500594 4.100414 14 H 2.133960 1.754220 3.043160 3.809534 3.913856 15 H 2.092617 2.445460 3.598591 5.789587 6.348560 16 H 4.164313 2.453445 3.574300 3.040948 1.819839 11 12 13 14 15 11 H 0.000000 12 H 2.415537 0.000000 13 H 4.581252 2.634111 0.000000 14 H 4.123640 2.514932 2.504737 0.000000 15 H 1.824985 3.042126 4.408328 3.547248 0.000000 16 H 6.048435 4.751875 3.569041 2.401722 4.891204 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 -0.403422 -0.362064 0.281738 2 6 0 0.529459 0.815719 -0.070044 3 6 0 1.996819 0.463266 -0.183021 4 6 0 2.539267 -0.723249 -0.005466 5 6 0 -2.812216 -0.251432 -0.400364 6 6 0 -1.834336 0.104091 0.405909 7 1 0 -0.329416 -1.126238 -0.483256 8 1 0 0.200511 1.248580 -1.010900 9 1 0 2.633771 1.292648 -0.439501 10 1 0 3.597017 -0.872227 -0.111354 11 1 0 -3.811478 0.120600 -0.277062 12 1 0 -2.031870 0.788903 1.213303 13 1 0 0.418970 1.594532 0.681432 14 1 0 -0.081866 -0.799267 1.222351 15 1 0 -2.654334 -0.932585 -1.216419 16 1 0 1.965263 -1.592933 0.248890 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5519405 1.5415378 1.4527496 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 215.3644620440 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) = -231.690967959 A.U. after 11 cycles Convg = 0.2093D-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 -0.000407351 -0.000330051 0.000037649 2 6 0.000404588 0.000304748 0.000141789 3 6 -0.000082939 -0.000203476 -0.000310473 4 6 0.000008342 0.000282130 0.000091123 5 6 0.000148859 -0.000336529 0.000141662 6 6 -0.000052223 0.000344001 -0.000181489 7 1 0.000040860 0.000078494 -0.000007922 8 1 0.000018013 -0.000045756 0.000007483 9 1 -0.000009766 0.000009654 0.000132963 10 1 -0.000024617 -0.000038809 0.000037876 11 1 -0.000021526 -0.000036950 -0.000027042 12 1 0.000097552 -0.000067773 -0.000005322 13 1 -0.000048051 -0.000063707 -0.000100555 14 1 -0.000064811 0.000048553 -0.000011321 15 1 0.000028249 0.000059528 0.000034197 16 1 -0.000035182 -0.000004058 0.000019382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407351 RMS 0.000156383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000360026 RMS 0.000086453 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 5 6 7 DE= -7.51D-05 DEPred=-7.86D-05 R= 9.54D-01 SS= 1.41D+00 RLast= 1.33D-01 DXNew= 4.0363D+00 3.9875D-01 Trust test= 9.54D-01 RLast= 1.33D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00227 0.00338 0.01275 0.01689 Eigenvalues --- 0.02682 0.02690 0.02700 0.03782 0.03975 Eigenvalues --- 0.04050 0.05146 0.05314 0.08954 0.09690 Eigenvalues --- 0.12587 0.13104 0.14881 0.15996 0.16000 Eigenvalues --- 0.16033 0.16035 0.16288 0.20480 0.21949 Eigenvalues --- 0.22238 0.25545 0.27996 0.28858 0.32820 Eigenvalues --- 0.36715 0.37208 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37246 0.37374 0.38085 Eigenvalues --- 0.54231 0.58985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.18481646D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92760 0.05230 0.02090 -0.00079 Iteration 1 RMS(Cart)= 0.00756196 RMS(Int)= 0.00003127 Iteration 2 RMS(Cart)= 0.00004202 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91606 0.00027 -0.00018 0.00117 0.00099 2.91705 R2 2.85357 -0.00019 -0.00043 -0.00008 -0.00051 2.85306 R3 2.04811 0.00002 0.00010 -0.00001 0.00009 2.04821 R4 2.05216 -0.00004 0.00021 -0.00033 -0.00012 2.05204 R5 2.85976 -0.00014 -0.00032 -0.00010 -0.00042 2.85933 R6 2.05345 -0.00004 0.00005 -0.00009 -0.00004 2.05341 R7 2.05579 -0.00009 0.00016 -0.00034 -0.00018 2.05560 R8 2.48813 -0.00028 -0.00012 -0.00054 -0.00066 2.48746 R9 2.03474 0.00006 0.00005 0.00013 0.00018 2.03492 R10 2.02848 -0.00001 0.00002 -0.00002 0.00000 2.02848 R11 2.02697 0.00002 0.00007 -0.00003 0.00003 2.02700 R12 2.48750 -0.00036 -0.00018 -0.00058 -0.00077 2.48674 R13 2.02839 -0.00001 0.00003 -0.00005 -0.00002 2.02836 R14 2.03077 -0.00002 0.00003 -0.00006 -0.00003 2.03074 R15 2.03518 -0.00003 0.00011 -0.00020 -0.00010 2.03509 A1 1.93477 0.00002 0.00054 -0.00071 -0.00017 1.93460 A2 1.91342 -0.00005 0.00003 -0.00065 -0.00062 1.91280 A3 1.90258 0.00006 -0.00008 0.00079 0.00070 1.90329 A4 1.91814 0.00000 0.00020 -0.00054 -0.00034 1.91781 A5 1.91097 -0.00005 -0.00040 0.00033 -0.00007 1.91090 A6 1.88314 0.00003 -0.00032 0.00084 0.00052 1.88366 A7 2.01025 -0.00012 0.00011 -0.00063 -0.00053 2.00972 A8 1.89485 0.00010 0.00027 0.00062 0.00090 1.89576 A9 1.90449 -0.00007 -0.00008 -0.00115 -0.00122 1.90327 A10 1.89828 0.00002 0.00022 0.00019 0.00041 1.89869 A11 1.89313 0.00007 -0.00013 -0.00007 -0.00020 1.89293 A12 1.85686 0.00001 -0.00044 0.00119 0.00075 1.85761 A13 2.21341 -0.00006 0.00011 -0.00005 0.00006 2.21346 A14 1.99542 -0.00004 -0.00013 -0.00038 -0.00050 1.99492 A15 2.07435 0.00010 0.00001 0.00043 0.00045 2.07480 A16 2.11500 0.00003 0.00024 -0.00011 0.00014 2.11514 A17 2.14380 -0.00004 0.00018 -0.00038 -0.00019 2.14361 A18 2.02438 0.00001 -0.00043 0.00049 0.00006 2.02443 A19 2.12659 0.00001 0.00013 -0.00005 0.00007 2.12666 A20 2.12608 0.00001 0.00030 -0.00027 0.00003 2.12611 A21 2.03051 -0.00002 -0.00043 0.00033 -0.00010 2.03041 A22 2.17756 -0.00005 0.00047 -0.00066 -0.00019 2.17737 A23 2.01722 -0.00009 -0.00042 -0.00015 -0.00057 2.01665 A24 2.08826 0.00014 -0.00004 0.00085 0.00081 2.08907 D1 3.11506 -0.00002 -0.00040 0.00033 -0.00007 3.11500 D2 -1.03535 0.00000 0.00017 0.00062 0.00079 -1.03456 D3 0.98159 0.00003 -0.00024 0.00176 0.00152 0.98311 D4 -1.04739 -0.00004 0.00023 -0.00125 -0.00101 -1.04840 D5 1.08539 -0.00002 0.00080 -0.00096 -0.00016 1.08523 D6 3.10233 0.00001 0.00039 0.00018 0.00057 3.10289 D7 1.01039 -0.00001 -0.00018 -0.00015 -0.00033 1.01006 D8 -3.14002 0.00001 0.00039 0.00014 0.00053 -3.13950 D9 -1.12308 0.00004 -0.00003 0.00128 0.00125 -1.12183 D10 1.99022 0.00000 0.00031 0.00768 0.00798 1.99820 D11 -1.13314 -0.00005 -0.00012 0.00464 0.00452 -1.12862 D12 -0.12774 0.00006 -0.00022 0.00932 0.00910 -0.11864 D13 3.03209 0.00001 -0.00065 0.00629 0.00564 3.03772 D14 -2.19327 0.00005 0.00028 0.00842 0.00871 -2.18456 D15 0.96656 0.00000 -0.00015 0.00539 0.00524 0.97180 D16 -0.00775 0.00007 -0.00010 0.01239 0.01229 0.00454 D17 3.13043 0.00012 0.00084 0.01360 0.01444 -3.13832 D18 -2.13868 0.00000 -0.00070 0.01187 0.01117 -2.12751 D19 0.99950 0.00005 0.00023 0.01308 0.01331 1.01281 D20 2.13181 -0.00006 -0.00022 0.01039 0.01017 2.14198 D21 -1.01320 -0.00001 0.00071 0.01161 0.01232 -1.00088 D22 3.13881 0.00008 0.00085 0.00162 0.00247 3.14128 D23 -0.00102 0.00000 0.00027 0.00065 0.00092 -0.00010 D24 0.00078 0.00003 -0.00012 0.00035 0.00024 0.00101 D25 -3.13906 -0.00005 -0.00070 -0.00061 -0.00131 -3.14037 D26 -3.12547 -0.00007 -0.00064 -0.00241 -0.00305 -3.12853 D27 -0.00280 -0.00002 -0.00020 0.00073 0.00053 -0.00227 D28 0.01948 -0.00008 -0.00079 -0.00282 -0.00361 0.01587 D29 -3.14103 -0.00004 -0.00034 0.00032 -0.00002 -3.14105 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.025445 0.001800 NO RMS Displacement 0.007558 0.001200 NO Predicted change in Energy=-2.945377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638922 -0.179525 -0.466075 2 6 0 0.610008 0.267108 0.323549 3 6 0 1.849712 -0.569153 0.092781 4 6 0 1.960836 -1.612500 -0.702044 5 6 0 -2.421863 1.501351 -0.987591 6 6 0 -1.824351 0.695310 -0.136162 7 1 0 -0.432173 -0.134634 -1.529090 8 1 0 0.831629 1.299546 0.067244 9 1 0 2.711644 -0.247648 0.652496 10 1 0 2.889665 -2.141994 -0.797726 11 1 0 -3.255697 2.112602 -0.699144 12 1 0 -2.172450 0.641298 0.881518 13 1 0 0.380415 0.256461 1.386767 14 1 0 -0.868069 -1.210453 -0.213403 15 1 0 -2.103190 1.581772 -2.010719 16 1 0 1.144251 -1.985946 -1.288809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543636 0.000000 3 C 2.580199 1.513094 0.000000 4 C 2.977892 2.531699 1.316308 0.000000 5 C 2.505234 3.526285 4.868320 5.383833 0.000000 6 C 1.509775 2.514119 3.892303 4.469211 1.315924 7 H 1.083864 2.163286 2.833067 2.931652 2.632211 8 H 2.152812 1.086617 2.128187 3.216663 3.426166 9 H 3.533006 2.188619 1.076835 2.064295 5.665843 10 H 4.051198 3.501123 2.085266 1.073426 6.443783 11 H 3.486500 4.404024 5.821010 6.410040 1.073364 12 H 2.200333 2.862415 4.273767 4.967024 2.072551 13 H 2.159203 1.087778 2.124823 3.217744 3.878156 14 H 1.085894 2.157826 2.809154 2.898812 3.219864 15 H 2.762638 3.812951 4.967558 5.332196 1.074621 16 H 2.668287 2.821589 2.100897 1.072645 4.996913 6 7 8 9 10 6 C 0.000000 7 H 2.137105 0.000000 8 H 2.731429 2.490452 0.000000 9 H 4.699617 3.828273 2.504154 0.000000 10 H 5.541652 3.949556 4.102180 2.392359 0.000000 11 H 2.091511 3.702860 4.237293 6.557963 7.475078 12 H 1.076922 3.072730 3.181324 4.969613 6.015944 13 H 2.715308 3.052127 1.741483 2.495578 4.101333 14 H 2.133629 1.754544 3.044311 3.806720 3.915324 15 H 2.092255 2.443423 3.607041 5.798459 6.345580 16 H 4.162971 2.443399 3.568062 3.040899 1.819886 11 12 13 14 15 11 H 0.000000 12 H 2.415917 0.000000 13 H 4.584496 2.630684 0.000000 14 H 4.120608 2.515799 2.504215 0.000000 15 H 1.824906 3.042092 4.412217 3.542935 0.000000 16 H 6.041965 4.755337 3.573590 2.409837 4.878077 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 -0.403802 -0.357233 0.285730 2 6 0 0.531063 0.816520 -0.076410 3 6 0 1.997981 0.461069 -0.182511 4 6 0 2.536854 -0.726553 -0.004082 5 6 0 -2.812141 -0.258107 -0.397115 6 6 0 -1.834250 0.111476 0.402131 7 1 0 -0.329149 -1.128550 -0.472068 8 1 0 0.204597 1.241086 -1.021873 9 1 0 2.637912 1.290263 -0.432512 10 1 0 3.595058 -0.877325 -0.102640 11 1 0 -3.811887 0.114137 -0.278579 12 1 0 -2.031274 0.808076 1.199434 13 1 0 0.419950 1.601671 0.668205 14 1 0 -0.084912 -0.785634 1.231218 15 1 0 -2.653971 -0.951302 -1.202891 16 1 0 1.959442 -1.595456 0.245256 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5417156 1.5423939 1.4525782 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 215.3811283087 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) = -231.690970209 A.U. after 9 cycles Convg = 0.9688D-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 0.000015891 0.000108926 -0.000046520 2 6 0.000057294 -0.000034642 0.000032594 3 6 -0.000000982 0.000081048 0.000200265 4 6 0.000020035 -0.000134270 -0.000097790 5 6 -0.000076138 0.000105468 -0.000091201 6 6 -0.000029703 -0.000180088 0.000016969 7 1 -0.000045367 0.000002489 0.000002018 8 1 -0.000058554 -0.000026233 0.000001581 9 1 0.000012717 0.000001974 -0.000007944 10 1 -0.000003412 0.000013701 -0.000037138 11 1 -0.000003478 0.000014540 -0.000015986 12 1 0.000038922 0.000018242 0.000024795 13 1 0.000028541 0.000015680 -0.000033937 14 1 0.000057820 0.000009071 0.000030501 15 1 -0.000005351 0.000019764 0.000010932 16 1 -0.000008236 -0.000015669 0.000010861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200265 RMS 0.000059828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000186473 RMS 0.000044219 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 5 6 7 8 DE= -2.25D-06 DEPred=-2.95D-06 R= 7.64D-01 SS= 1.41D+00 RLast= 3.56D-02 DXNew= 4.0363D+00 1.0670D-01 Trust test= 7.64D-01 RLast= 3.56D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00215 0.00368 0.01365 0.01703 Eigenvalues --- 0.02638 0.02687 0.02767 0.03739 0.04005 Eigenvalues --- 0.04198 0.05131 0.05314 0.08956 0.09633 Eigenvalues --- 0.12722 0.13639 0.14975 0.15849 0.15999 Eigenvalues --- 0.16009 0.16035 0.16262 0.20705 0.21953 Eigenvalues --- 0.22315 0.25195 0.27792 0.28704 0.32934 Eigenvalues --- 0.36539 0.37184 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37253 0.37337 0.38096 Eigenvalues --- 0.54226 0.62575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.52209048D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80227 0.18701 0.01044 -0.00200 0.00228 Iteration 1 RMS(Cart)= 0.00162258 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91705 0.00004 -0.00021 0.00043 0.00022 2.91726 R2 2.85306 0.00003 0.00007 -0.00003 0.00003 2.85309 R3 2.04821 -0.00001 -0.00001 0.00000 -0.00001 2.04819 R4 2.05204 -0.00001 0.00005 -0.00009 -0.00004 2.05200 R5 2.85933 0.00004 0.00005 0.00000 0.00005 2.85939 R6 2.05341 -0.00004 0.00002 -0.00011 -0.00009 2.05332 R7 2.05560 -0.00004 0.00006 -0.00016 -0.00010 2.05550 R8 2.48746 0.00018 0.00010 0.00013 0.00023 2.48770 R9 2.03492 0.00001 -0.00003 0.00007 0.00003 2.03496 R10 2.02848 -0.00001 0.00000 -0.00002 -0.00001 2.02847 R11 2.02700 0.00001 0.00000 0.00002 0.00002 2.02702 R12 2.48674 0.00019 0.00012 0.00010 0.00022 2.48696 R13 2.02836 0.00001 0.00001 0.00000 0.00001 2.02838 R14 2.03074 -0.00001 0.00001 -0.00003 -0.00002 2.03072 R15 2.03509 0.00001 0.00003 -0.00001 0.00002 2.03510 A1 1.93460 0.00011 0.00009 0.00037 0.00046 1.93506 A2 1.91280 0.00002 0.00012 0.00019 0.00031 1.91312 A3 1.90329 -0.00010 -0.00015 -0.00048 -0.00062 1.90267 A4 1.91781 -0.00006 0.00008 -0.00016 -0.00008 1.91773 A5 1.91090 0.00000 -0.00003 -0.00008 -0.00010 1.91079 A6 1.88366 0.00002 -0.00013 0.00014 0.00001 1.88367 A7 2.00972 0.00001 0.00012 -0.00012 0.00000 2.00972 A8 1.89576 -0.00005 -0.00015 -0.00012 -0.00027 1.89549 A9 1.90327 0.00003 0.00023 -0.00015 0.00008 1.90335 A10 1.89869 0.00005 -0.00007 0.00047 0.00040 1.89909 A11 1.89293 -0.00003 0.00002 -0.00013 -0.00011 1.89282 A12 1.85761 0.00000 -0.00017 0.00006 -0.00011 1.85750 A13 2.21346 -0.00004 0.00001 -0.00017 -0.00016 2.21330 A14 1.99492 0.00003 0.00008 0.00000 0.00008 1.99500 A15 2.07480 0.00001 -0.00009 0.00017 0.00008 2.07488 A16 2.11514 0.00002 -0.00001 0.00015 0.00014 2.11528 A17 2.14361 -0.00001 0.00006 -0.00011 -0.00005 2.14356 A18 2.02443 -0.00001 -0.00005 -0.00004 -0.00009 2.02434 A19 2.12666 0.00002 0.00000 0.00011 0.00010 2.12677 A20 2.12611 0.00001 0.00002 0.00004 0.00006 2.12616 A21 2.03041 -0.00002 -0.00002 -0.00014 -0.00016 2.03025 A22 2.17737 0.00005 0.00008 0.00009 0.00017 2.17755 A23 2.01665 -0.00005 0.00007 -0.00036 -0.00028 2.01637 A24 2.08907 0.00000 -0.00017 0.00026 0.00009 2.08916 D1 3.11500 -0.00002 -0.00032 -0.00212 -0.00244 3.11256 D2 -1.03456 0.00000 -0.00044 -0.00168 -0.00212 -1.03668 D3 0.98311 -0.00001 -0.00060 -0.00176 -0.00236 0.98075 D4 -1.04840 -0.00001 -0.00008 -0.00195 -0.00203 -1.05043 D5 1.08523 0.00002 -0.00021 -0.00151 -0.00171 1.08351 D6 3.10289 0.00000 -0.00036 -0.00159 -0.00195 3.10095 D7 1.01006 -0.00003 -0.00025 -0.00195 -0.00220 1.00786 D8 -3.13950 0.00000 -0.00037 -0.00151 -0.00188 -3.14138 D9 -1.12183 -0.00002 -0.00053 -0.00158 -0.00212 -1.12395 D10 1.99820 0.00002 -0.00133 0.00140 0.00007 1.99828 D11 -1.12862 0.00005 -0.00065 0.00205 0.00140 -1.12722 D12 -0.11864 -0.00004 -0.00159 0.00103 -0.00057 -0.11920 D13 3.03772 -0.00001 -0.00092 0.00168 0.00076 3.03848 D14 -2.18456 -0.00003 -0.00147 0.00099 -0.00047 -2.18504 D15 0.97180 0.00000 -0.00079 0.00165 0.00086 0.97265 D16 0.00454 -0.00001 -0.00284 0.00247 -0.00036 0.00418 D17 -3.13832 -0.00003 -0.00293 0.00157 -0.00136 -3.13968 D18 -2.12751 0.00002 -0.00267 0.00235 -0.00032 -2.12783 D19 1.01281 0.00000 -0.00277 0.00145 -0.00131 1.01150 D20 2.14198 0.00001 -0.00244 0.00210 -0.00034 2.14164 D21 -1.00088 -0.00001 -0.00254 0.00120 -0.00134 -1.00222 D22 3.14128 -0.00004 -0.00018 -0.00113 -0.00131 3.13997 D23 -0.00010 -0.00003 -0.00015 -0.00083 -0.00098 -0.00108 D24 0.00101 -0.00002 -0.00009 -0.00019 -0.00028 0.00074 D25 -3.14037 -0.00001 -0.00005 0.00011 0.00005 -3.14031 D26 -3.12853 0.00002 0.00057 0.00007 0.00064 -3.12789 D27 -0.00227 -0.00001 -0.00013 -0.00061 -0.00074 -0.00301 D28 0.01587 0.00000 0.00063 -0.00053 0.00010 0.01598 D29 -3.14105 -0.00003 -0.00007 -0.00121 -0.00128 3.14085 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004294 0.001800 NO RMS Displacement 0.001622 0.001200 NO Predicted change in Energy=-3.972185D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638261 -0.178619 -0.467404 2 6 0 0.610497 0.267634 0.322931 3 6 0 1.849857 -0.569531 0.093411 4 6 0 1.960574 -1.613631 -0.700686 5 6 0 -2.422944 1.501346 -0.987007 6 6 0 -1.824636 0.694625 -0.136599 7 1 0 -0.431737 -0.132511 -1.530404 8 1 0 0.832514 1.299871 0.066366 9 1 0 2.712019 -0.247563 0.652540 10 1 0 2.889320 -2.143210 -0.796625 11 1 0 -3.257079 2.111801 -0.697719 12 1 0 -2.171901 0.639681 0.881325 13 1 0 0.380279 0.257583 1.385965 14 1 0 -0.866377 -1.209984 -0.215675 15 1 0 -2.104361 1.583533 -2.010009 16 1 0 1.143683 -1.987430 -1.286819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543750 0.000000 3 C 2.580320 1.513122 0.000000 4 C 2.977856 2.531731 1.316432 0.000000 5 C 2.505467 3.527002 4.869565 5.385192 0.000000 6 C 1.509792 2.514629 3.892671 4.469235 1.316042 7 H 1.083858 2.163612 2.834331 2.933480 2.632427 8 H 2.152677 1.086568 2.128469 3.217045 3.427564 9 H 3.533186 2.188714 1.076853 2.064469 5.666979 10 H 4.051152 3.501230 2.085453 1.073418 6.445090 11 H 3.486729 4.404636 5.822046 6.411143 1.073371 12 H 2.200167 2.862160 4.272884 4.965635 2.072716 13 H 2.159321 1.087723 2.124728 3.217590 3.877628 14 H 1.085873 2.157454 2.807782 2.896519 3.220118 15 H 2.763016 3.813745 4.969496 5.334780 1.074608 16 H 2.668064 2.821506 2.100989 1.072655 4.998227 6 7 8 9 10 6 C 0.000000 7 H 2.137057 0.000000 8 H 2.732757 2.489924 0.000000 9 H 4.700181 3.829058 2.504135 0.000000 10 H 5.541690 3.951046 4.102440 2.392696 0.000000 11 H 2.091683 3.703087 4.238848 6.558958 7.476171 12 H 1.076931 3.072603 3.182219 4.969127 6.014646 13 H 2.714932 3.052335 1.741327 2.496016 4.101560 14 H 2.133553 1.754529 3.043871 3.805913 3.913269 15 H 2.092384 2.443869 3.607912 5.799965 6.348052 16 H 4.162613 2.445814 3.568512 3.041041 1.819837 11 12 13 14 15 11 H 0.000000 12 H 2.416221 0.000000 13 H 4.583692 2.629503 0.000000 14 H 4.120932 2.515763 2.504627 0.000000 15 H 1.824810 3.042241 4.411827 3.543441 0.000000 16 H 6.042966 4.753489 3.573044 2.406681 4.881042 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 -0.403777 -0.357939 0.283512 2 6 0 0.531254 0.816526 -0.076369 3 6 0 1.998354 0.461467 -0.181665 4 6 0 2.537189 -0.726402 -0.003847 5 6 0 -2.813129 -0.257003 -0.396340 6 6 0 -1.834143 0.110359 0.402783 7 1 0 -0.330102 -1.127571 -0.476084 8 1 0 0.205123 1.242219 -1.021384 9 1 0 2.638272 1.290785 -0.431366 10 1 0 3.595311 -0.877424 -0.102825 11 1 0 -3.812628 0.115338 -0.275972 12 1 0 -2.029780 0.805741 1.201500 13 1 0 0.419486 1.600689 0.669109 14 1 0 -0.083767 -0.788439 1.227642 15 1 0 -2.656073 -0.948027 -1.204178 16 1 0 1.959671 -1.595355 0.245113 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490460 1.5419279 1.4521199 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 215.3688569030 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) = -231.690970545 A.U. after 8 cycles Convg = 0.7404D-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 0.000006521 0.000013542 -0.000021224 2 6 -0.000040723 -0.000026588 0.000015229 3 6 0.000025538 0.000042226 -0.000007647 4 6 0.000000494 -0.000011184 -0.000017438 5 6 0.000007158 0.000025313 0.000004000 6 6 0.000037656 0.000016638 0.000012974 7 1 0.000002202 -0.000005891 0.000009218 8 1 0.000010617 -0.000007249 -0.000003653 9 1 -0.000005730 -0.000014195 -0.000007994 10 1 -0.000003912 -0.000002891 0.000011046 11 1 -0.000005080 -0.000007867 0.000000886 12 1 -0.000023390 -0.000009299 -0.000002291 13 1 -0.000008094 0.000009124 0.000002433 14 1 0.000002677 -0.000010311 0.000005588 15 1 -0.000008492 -0.000015028 -0.000004316 16 1 0.000002560 0.000003660 0.000003190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042226 RMS 0.000015061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021259 RMS 0.000007515 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.35D-07 DEPred=-3.97D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 7.48D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00220 0.00360 0.01453 0.01727 Eigenvalues --- 0.02637 0.02717 0.02994 0.03834 0.04051 Eigenvalues --- 0.04176 0.05130 0.05314 0.08941 0.09629 Eigenvalues --- 0.12559 0.13867 0.15069 0.15948 0.15999 Eigenvalues --- 0.16009 0.16045 0.16406 0.20704 0.21938 Eigenvalues --- 0.22237 0.25108 0.28037 0.28819 0.32946 Eigenvalues --- 0.36516 0.37158 0.37229 0.37230 0.37230 Eigenvalues --- 0.37234 0.37238 0.37297 0.37363 0.38097 Eigenvalues --- 0.54211 0.60966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.30507828D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80443 0.15660 0.03749 0.00223 -0.00075 Iteration 1 RMS(Cart)= 0.00016723 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91726 -0.00002 -0.00008 0.00003 -0.00005 2.91721 R2 2.85309 0.00000 0.00001 0.00001 0.00001 2.85310 R3 2.04819 -0.00001 0.00000 -0.00002 -0.00002 2.04817 R4 2.05200 0.00001 0.00002 0.00001 0.00002 2.05202 R5 2.85939 0.00001 0.00000 0.00003 0.00003 2.85942 R6 2.05332 0.00000 0.00002 -0.00004 -0.00001 2.05330 R7 2.05550 0.00000 0.00003 -0.00003 0.00000 2.05550 R8 2.48770 0.00001 -0.00002 0.00006 0.00003 2.48773 R9 2.03496 -0.00001 -0.00001 -0.00002 -0.00003 2.03493 R10 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R11 2.02702 0.00000 -0.00001 -0.00001 -0.00001 2.02701 R12 2.48696 0.00000 -0.00002 0.00004 0.00002 2.48698 R13 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 R14 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03071 R15 2.03510 0.00001 0.00000 0.00001 0.00001 2.03512 A1 1.93506 -0.00001 -0.00008 0.00006 -0.00002 1.93504 A2 1.91312 0.00000 -0.00003 0.00007 0.00003 1.91315 A3 1.90267 0.00000 0.00009 -0.00018 -0.00009 1.90258 A4 1.91773 0.00001 0.00003 0.00003 0.00005 1.91778 A5 1.91079 0.00001 0.00002 0.00000 0.00002 1.91081 A6 1.88367 0.00000 -0.00002 0.00002 0.00000 1.88367 A7 2.00972 0.00000 0.00003 -0.00002 0.00001 2.00973 A8 1.89549 0.00001 0.00002 -0.00006 -0.00005 1.89544 A9 1.90335 0.00000 0.00003 0.00002 0.00005 1.90340 A10 1.89909 -0.00001 -0.00010 -0.00003 -0.00013 1.89896 A11 1.89282 0.00001 0.00002 0.00010 0.00012 1.89294 A12 1.85750 0.00000 -0.00001 0.00000 -0.00001 1.85749 A13 2.21330 -0.00001 0.00004 -0.00008 -0.00004 2.21326 A14 1.99500 0.00001 0.00000 0.00008 0.00008 1.99508 A15 2.07488 -0.00001 -0.00004 0.00000 -0.00004 2.07484 A16 2.11528 0.00000 -0.00003 0.00002 -0.00002 2.11527 A17 2.14356 0.00000 0.00002 -0.00003 -0.00001 2.14355 A18 2.02434 0.00000 0.00001 0.00001 0.00002 2.02437 A19 2.12677 0.00000 -0.00002 0.00001 -0.00001 2.12675 A20 2.12616 0.00000 -0.00001 0.00000 -0.00001 2.12615 A21 2.03025 0.00000 0.00003 -0.00001 0.00002 2.03028 A22 2.17755 0.00000 -0.00002 0.00003 0.00001 2.17756 A23 2.01637 0.00001 0.00007 -0.00002 0.00005 2.01642 A24 2.08916 -0.00001 -0.00005 0.00000 -0.00005 2.08910 D1 3.11256 0.00001 0.00037 -0.00026 0.00011 3.11267 D2 -1.03668 0.00000 0.00028 -0.00036 -0.00008 -1.03676 D3 0.98075 0.00000 0.00029 -0.00039 -0.00009 0.98066 D4 -1.05043 0.00001 0.00033 -0.00014 0.00019 -1.05025 D5 1.08351 0.00000 0.00024 -0.00025 -0.00001 1.08351 D6 3.10095 0.00000 0.00025 -0.00027 -0.00002 3.10093 D7 1.00786 0.00001 0.00033 -0.00018 0.00016 1.00802 D8 -3.14138 0.00000 0.00025 -0.00028 -0.00004 -3.14142 D9 -1.12395 0.00000 0.00026 -0.00031 -0.00005 -1.12400 D10 1.99828 0.00001 -0.00048 0.00056 0.00008 1.99836 D11 -1.12722 -0.00001 -0.00059 0.00002 -0.00057 -1.12779 D12 -0.11920 0.00001 -0.00041 0.00042 0.00002 -0.11919 D13 3.03848 0.00000 -0.00051 -0.00012 -0.00064 3.03785 D14 -2.18504 0.00000 -0.00041 0.00038 -0.00003 -2.18506 D15 0.97265 -0.00001 -0.00052 -0.00017 -0.00068 0.97197 D16 0.00418 0.00000 -0.00034 0.00001 -0.00033 0.00385 D17 -3.13968 0.00000 -0.00018 0.00007 -0.00011 -3.13979 D18 -2.12783 0.00000 -0.00032 0.00014 -0.00018 -2.12801 D19 1.01150 0.00000 -0.00015 0.00020 0.00004 1.01154 D20 2.14164 0.00000 -0.00026 0.00010 -0.00016 2.14148 D21 -1.00222 0.00001 -0.00010 0.00016 0.00006 -1.00216 D22 3.13997 0.00001 0.00021 0.00010 0.00030 3.14028 D23 -0.00108 0.00000 0.00014 -0.00002 0.00013 -0.00095 D24 0.00074 0.00001 0.00003 0.00004 0.00007 0.00081 D25 -3.14031 0.00000 -0.00003 -0.00008 -0.00010 -3.14042 D26 -3.12789 -0.00001 0.00001 -0.00058 -0.00057 -3.12845 D27 -0.00301 0.00000 0.00012 -0.00001 0.00011 -0.00290 D28 0.01598 0.00001 0.00013 -0.00002 0.00011 0.01609 D29 3.14085 0.00002 0.00024 0.00054 0.00079 -3.14155 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-3.114644D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5438 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0839 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0859 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5131 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0877 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3164 -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(4,16) 1.0727 -DE/DX = 0.0 ! ! R12 R(5,6) 1.316 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.871 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.6135 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.0147 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.8777 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4804 -DE/DX = 0.0 ! ! A6 A(7,1,14) 107.9264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1486 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.6034 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.054 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.8098 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.4507 -DE/DX = 0.0 ! ! A12 A(8,2,13) 106.4268 -DE/DX = 0.0 ! ! A13 A(2,3,4) 126.8128 -DE/DX = 0.0 ! ! A14 A(2,3,9) 114.3051 -DE/DX = 0.0 ! ! A15 A(4,3,9) 118.882 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.1968 -DE/DX = 0.0 ! ! A17 A(3,4,16) 122.817 -DE/DX = 0.0 ! ! A18 A(10,4,16) 115.9862 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8547 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.8202 -DE/DX = 0.0 ! ! A21 A(11,5,15) 116.325 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.7643 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.5295 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.6998 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.3365 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -59.3973 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 56.1929 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.1854 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 62.0808 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 177.6711 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 57.7461 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) -179.9877 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) -64.3975 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 114.4929 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -64.5849 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -6.8299 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 174.0923 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) -125.1933 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) 55.7289 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.2393 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -179.8903 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -121.9159 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 57.9544 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 122.7068 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) -57.4228 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.9073 -DE/DX = 0.0 ! ! D23 D(2,3,4,16) -0.0617 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.0422 -DE/DX = 0.0 ! ! D25 D(9,3,4,16) -179.9267 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.2147 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.1727 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) 0.9154 -DE/DX = 0.0 ! ! D29 D(15,5,6,12) -180.0426 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638261 -0.178619 -0.467404 2 6 0 0.610497 0.267634 0.322931 3 6 0 1.849857 -0.569531 0.093411 4 6 0 1.960574 -1.613631 -0.700686 5 6 0 -2.422944 1.501346 -0.987007 6 6 0 -1.824636 0.694625 -0.136599 7 1 0 -0.431737 -0.132511 -1.530404 8 1 0 0.832514 1.299871 0.066366 9 1 0 2.712019 -0.247563 0.652540 10 1 0 2.889320 -2.143210 -0.796625 11 1 0 -3.257079 2.111801 -0.697719 12 1 0 -2.171901 0.639681 0.881325 13 1 0 0.380279 0.257583 1.385965 14 1 0 -0.866377 -1.209984 -0.215675 15 1 0 -2.104361 1.583533 -2.010009 16 1 0 1.143683 -1.987430 -1.286819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543750 0.000000 3 C 2.580320 1.513122 0.000000 4 C 2.977856 2.531731 1.316432 0.000000 5 C 2.505467 3.527002 4.869565 5.385192 0.000000 6 C 1.509792 2.514629 3.892671 4.469235 1.316042 7 H 1.083858 2.163612 2.834331 2.933480 2.632427 8 H 2.152677 1.086568 2.128469 3.217045 3.427564 9 H 3.533186 2.188714 1.076853 2.064469 5.666979 10 H 4.051152 3.501230 2.085453 1.073418 6.445090 11 H 3.486729 4.404636 5.822046 6.411143 1.073371 12 H 2.200167 2.862160 4.272884 4.965635 2.072716 13 H 2.159321 1.087723 2.124728 3.217590 3.877628 14 H 1.085873 2.157454 2.807782 2.896519 3.220118 15 H 2.763016 3.813745 4.969496 5.334780 1.074608 16 H 2.668064 2.821506 2.100989 1.072655 4.998227 6 7 8 9 10 6 C 0.000000 7 H 2.137057 0.000000 8 H 2.732757 2.489924 0.000000 9 H 4.700181 3.829058 2.504135 0.000000 10 H 5.541690 3.951046 4.102440 2.392696 0.000000 11 H 2.091683 3.703087 4.238848 6.558958 7.476171 12 H 1.076931 3.072603 3.182219 4.969127 6.014646 13 H 2.714932 3.052335 1.741327 2.496016 4.101560 14 H 2.133553 1.754529 3.043871 3.805913 3.913269 15 H 2.092384 2.443869 3.607912 5.799965 6.348052 16 H 4.162613 2.445814 3.568512 3.041041 1.819837 11 12 13 14 15 11 H 0.000000 12 H 2.416221 0.000000 13 H 4.583692 2.629503 0.000000 14 H 4.120932 2.515763 2.504627 0.000000 15 H 1.824810 3.042241 4.411827 3.543441 0.000000 16 H 6.042966 4.753489 3.573044 2.406681 4.881042 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 -0.403777 -0.357939 0.283512 2 6 0 0.531254 0.816526 -0.076369 3 6 0 1.998354 0.461467 -0.181665 4 6 0 2.537189 -0.726402 -0.003847 5 6 0 -2.813129 -0.257003 -0.396340 6 6 0 -1.834143 0.110359 0.402783 7 1 0 -0.330102 -1.127571 -0.476084 8 1 0 0.205123 1.242219 -1.021384 9 1 0 2.638272 1.290785 -0.431366 10 1 0 3.595311 -0.877424 -0.102825 11 1 0 -3.812628 0.115338 -0.275972 12 1 0 -2.029780 0.805741 1.201500 13 1 0 0.419486 1.600689 0.669109 14 1 0 -0.083767 -0.788439 1.227642 15 1 0 -2.656073 -0.948027 -1.204178 16 1 0 1.959671 -1.595355 0.245113 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490460 1.5419279 1.4521199 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10018 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64113 -0.60018 Alpha occ. eigenvalues -- -0.59728 -0.56297 -0.50648 -0.50331 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27719 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33333 0.34889 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42082 0.51826 0.52921 Alpha virt. eigenvalues -- 0.60226 0.61153 0.87162 0.89735 0.92707 Alpha virt. eigenvalues -- 0.96654 0.97534 0.99315 1.03591 1.07127 Alpha virt. eigenvalues -- 1.07810 1.09913 1.11736 1.12618 1.13441 Alpha virt. eigenvalues -- 1.17588 1.20393 1.29480 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36372 1.39252 1.39777 1.40968 1.43594 Alpha virt. eigenvalues -- 1.44923 1.49758 1.62182 1.63100 1.67516 Alpha virt. eigenvalues -- 1.73414 1.76177 1.99737 2.08583 2.22871 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442567 0.243091 -0.065706 -0.004999 -0.080887 0.281985 2 C 0.243091 5.454854 0.270206 -0.070854 0.000865 -0.087218 3 C -0.065706 0.270206 5.243212 0.546107 -0.000027 0.003910 4 C -0.004999 -0.070854 0.546107 5.208891 0.000000 -0.000019 5 C -0.080887 0.000865 -0.000027 0.000000 5.195988 0.545350 6 C 0.281985 -0.087218 0.003910 -0.000019 0.545350 5.262771 7 H 0.391865 -0.042658 -0.000168 0.000925 0.001750 -0.048447 8 H -0.043911 0.381416 -0.046826 0.000888 0.000936 0.000280 9 H 0.002252 -0.041563 0.403689 -0.044303 0.000000 -0.000037 10 H 0.000052 0.002538 -0.051175 0.397239 0.000000 0.000000 11 H 0.002644 -0.000070 0.000001 0.000000 0.395942 -0.051230 12 H -0.040230 -0.000212 -0.000039 0.000000 -0.041034 0.398011 13 H -0.044986 0.384055 -0.049009 0.001089 0.000221 -0.000283 14 H 0.385757 -0.049079 0.000402 0.000793 0.001045 -0.046797 15 H -0.001942 0.000070 -0.000002 0.000000 0.399760 -0.054688 16 H 0.000925 -0.002891 -0.051096 0.398957 -0.000001 0.000034 7 8 9 10 11 12 1 C 0.391865 -0.043911 0.002252 0.000052 0.002644 -0.040230 2 C -0.042658 0.381416 -0.041563 0.002538 -0.000070 -0.000212 3 C -0.000168 -0.046826 0.403689 -0.051175 0.000001 -0.000039 4 C 0.000925 0.000888 -0.044303 0.397239 0.000000 0.000000 5 C 0.001750 0.000936 0.000000 0.000000 0.395942 -0.041034 6 C -0.048447 0.000280 -0.000037 0.000000 -0.051230 0.398011 7 H 0.493011 -0.002019 -0.000008 -0.000016 0.000056 0.002180 8 H -0.002019 0.503640 -0.000702 -0.000050 -0.000011 0.000202 9 H -0.000008 -0.000702 0.461670 -0.002687 0.000000 0.000000 10 H -0.000016 -0.000050 -0.002687 0.465273 0.000000 0.000000 11 H 0.000056 -0.000011 0.000000 0.000000 0.466399 -0.002104 12 H 0.002180 0.000202 0.000000 0.000000 -0.002104 0.459689 13 H 0.003087 -0.027954 -0.000781 -0.000052 0.000000 0.001523 14 H -0.024288 0.003377 -0.000012 -0.000017 -0.000061 -0.000628 15 H 0.002215 0.000070 0.000000 0.000000 -0.021593 0.002308 16 H 0.000386 0.000057 0.002226 -0.022205 0.000000 0.000000 13 14 15 16 1 C -0.044986 0.385757 -0.001942 0.000925 2 C 0.384055 -0.049079 0.000070 -0.002891 3 C -0.049009 0.000402 -0.000002 -0.051096 4 C 0.001089 0.000793 0.000000 0.398957 5 C 0.000221 0.001045 0.399760 -0.000001 6 C -0.000283 -0.046797 -0.054688 0.000034 7 H 0.003087 -0.024288 0.002215 0.000386 8 H -0.027954 0.003377 0.000070 0.000057 9 H -0.000781 -0.000012 0.000000 0.002226 10 H -0.000052 -0.000017 0.000000 -0.022205 11 H 0.000000 -0.000061 -0.021593 0.000000 12 H 0.001523 -0.000628 0.002308 0.000000 13 H 0.515730 -0.001963 0.000004 0.000055 14 H -0.001963 0.505913 0.000060 0.000507 15 H 0.000004 0.000060 0.468385 0.000000 16 H 0.000055 0.000507 0.000000 0.464371 Mulliken atomic charges: 1 1 C -0.468477 2 C -0.442548 3 C -0.203477 4 C -0.434713 5 C -0.419907 6 C -0.203620 7 H 0.222129 8 H 0.230609 9 H 0.220257 10 H 0.211099 11 H 0.210028 12 H 0.220334 13 H 0.219266 14 H 0.224991 15 H 0.205355 16 H 0.208675 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021357 2 C 0.007326 3 C 0.016780 4 C -0.014939 5 C -0.004524 6 C 0.016714 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 851.0166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0283 Y= 0.2912 Z= 0.0429 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4147 YY= -38.1408 ZZ= -40.2048 XY= -0.2817 XZ= -0.0032 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5054 YY= 0.7793 ZZ= -1.2847 XY= -0.2817 XZ= -0.0032 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5986 YYY= 0.0931 ZZZ= 0.7286 XYY= 4.5079 XXY= 2.5094 XXZ= -3.7637 XZZ= -4.2695 YZZ= 0.6311 YYZ= -0.0366 XYZ= -5.0300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0405 YYYY= -142.4363 ZZZZ= -81.5409 XXXY= -13.3038 XXXZ= 0.6519 YYYX= -0.3588 YYYZ= 1.4710 ZZZX= 1.0856 ZZZY= 1.8003 XXYY= -182.6133 XXZZ= -185.1285 YYZZ= -35.7206 XXYZ= 5.6835 YYXZ= 0.7681 ZZXY= 1.9124 N-N= 2.153688569030D+02 E-N=-9.689050752160D+02 KE= 2.312797277955D+02 1|1|UNPC-CHWS-LAP70|FOpt|RHF|3-21G|C6H10|AHL10|26-Nov-2012|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,-0.6382606565,-0. 178618658,-0.4674035347|C,0.6104965334,0.2676341583,0.322930772|C,1.84 98565125,-0.56953083,0.0934109588|C,1.9605744743,-1.6136310037,-0.7006 864951|C,-2.4229441962,1.5013456841,-0.9870072043|C,-1.8246360272,0.69 46247872,-0.1365985359|H,-0.4317368674,-0.1325105965,-1.5304038386|H,0 .8325139921,1.2998705693,0.0663660492|H,2.7120194295,-0.2475631696,0.6 525398185|H,2.8893200635,-2.1432104623,-0.796625105|H,-3.2570791122,2. 1118009365,-0.6977190733|H,-2.1719013414,0.6396812992,0.8813246277|H,0 .3802789367,0.2575826855,1.3859646657|H,-0.8663773953,-1.2099842216,-0 .2156753009|H,-2.1043608405,1.5835327186,-2.0100092784|H,1.1436832148, -1.9874297769,-1.2868192856||Version=EM64W-G09RevC.01|State=1-A|HF=-23 1.6909705|RMSD=7.404e-009|RMSF=1.506e-005|Dipole=0.0297335,0.0472737,0 .1020732|Quadrupole=-0.07079,-0.5273163,0.5981063,-0.6859851,0.1075195 ,0.5769919|PG=C01 [X(C6H10)]||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:51:58 2012.