Entering Link 1 = C:\G09W\l1.exe PID= 4048. 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 29-Jan-2013 ****************************************** %mem=300MB %chk=\\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\hexadien_gauche3_optimisat ion.chk --------------------------------------- # opt hf/3-21g geom=connectivity nosymm --------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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; 7/30=1/1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- gauche2 optimisation -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.02308 0.78302 0.03262 H 0.69374 0.27437 0.64282 C 0.09624 0.28762 -1.42063 H 1.08178 0.48796 -1.78596 H -0.08959 -0.76556 -1.45483 C -0.93545 1.01969 -2.29887 H -0.67265 1.9388 -2.77958 C -2.17618 0.49983 -2.46287 H -2.893 1.00848 -3.07308 H -2.43898 -0.41927 -1.98216 H -1.00863 0.58269 0.39795 C 0.24436 2.29882 0.08183 H 0.97246 2.55676 -0.6586 C 0.7728 2.68183 1.4767 H 1.7183 2.20899 1.64211 H 0.07711 2.35879 2.22274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,11) 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(3,4) 1.07 estimate D2E/DX2 ! ! R6 R(3,5) 1.07 estimate D2E/DX2 ! ! R7 R(3,6) 1.54 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.3552 estimate D2E/DX2 ! ! R10 R(8,9) 1.07 estimate D2E/DX2 ! ! R11 R(8,10) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,11) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(11,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A8 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A9 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A12 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(3,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(3,6,8) 120.0 estimate D2E/DX2 ! ! A15 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A16 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A17 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A18 A(9,8,10) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 109.4712 estimate D2E/DX2 ! ! A20 A(1,12,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 180.0 estimate D2E/DX2 ! ! D4 D(11,1,3,4) -180.0 estimate D2E/DX2 ! ! D5 D(11,1,3,5) -60.0 estimate D2E/DX2 ! ! D6 D(11,1,3,6) 60.0 estimate D2E/DX2 ! ! D7 D(12,1,3,4) 60.0 estimate D2E/DX2 ! ! D8 D(12,1,3,5) -180.0 estimate D2E/DX2 ! ! D9 D(12,1,3,6) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 86.2755 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -33.7245 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -33.7245 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -153.7245 estimate D2E/DX2 ! ! D14 D(11,1,12,13) -153.7245 estimate D2E/DX2 ! ! D15 D(11,1,12,14) 86.2755 estimate D2E/DX2 ! ! D16 D(1,3,6,7) 90.0 estimate D2E/DX2 ! ! D17 D(1,3,6,8) -90.0 estimate D2E/DX2 ! ! D18 D(4,3,6,7) -30.0 estimate D2E/DX2 ! ! D19 D(4,3,6,8) 150.0 estimate D2E/DX2 ! ! D20 D(5,3,6,7) -150.0 estimate D2E/DX2 ! ! D21 D(5,3,6,8) 30.0 estimate D2E/DX2 ! ! D22 D(3,6,8,9) 180.0 estimate D2E/DX2 ! ! D23 D(3,6,8,10) -0.0001 estimate D2E/DX2 ! ! D24 D(7,6,8,9) 0.0 estimate D2E/DX2 ! ! D25 D(7,6,8,10) 179.9999 estimate D2E/DX2 ! ! D26 D(1,12,14,15) 64.143 estimate D2E/DX2 ! ! D27 D(1,12,14,16) -55.8569 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -55.857 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -175.8569 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 -0.023082 0.783021 0.032619 2 1 0 0.693738 0.274375 0.642822 3 6 0 0.096237 0.287623 -1.420634 4 1 0 1.081782 0.487958 -1.785964 5 1 0 -0.089585 -0.765563 -1.454828 6 6 0 -0.935448 1.019694 -2.298870 7 1 0 -0.672646 1.938797 -2.779583 8 6 0 -2.176180 0.499834 -2.462874 9 1 0 -2.892999 1.008481 -3.073077 10 1 0 -2.438980 -0.419270 -1.982163 11 1 0 -1.008628 0.582687 0.397950 12 6 0 0.244363 2.298822 0.081833 13 1 0 0.972458 2.556759 -0.658604 14 6 0 0.772802 2.681826 1.476702 15 1 0 1.718302 2.208994 1.642110 16 1 0 0.077113 2.358793 2.222736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.148263 0.000000 4 H 2.148263 2.468846 1.070000 0.000000 5 H 2.148263 2.468846 1.070000 1.747303 0.000000 6 C 2.514809 3.444314 1.540000 2.148263 2.148263 7 H 3.109057 4.043534 2.272510 2.483995 3.067328 8 C 3.308098 4.234691 2.509019 3.327561 2.640315 9 H 4.234691 5.216465 3.490808 4.210284 3.691218 10 H 3.367702 4.145553 2.691159 3.641061 2.432624 11 H 1.070000 1.747303 2.148263 3.024610 2.468846 12 C 1.540000 2.148263 2.514809 2.732978 3.444314 13 H 2.148263 2.642096 2.549006 2.358566 3.577671 14 C 2.514809 2.549005 3.818966 3.943795 4.606741 15 H 2.766998 2.406462 3.962721 3.888292 4.659127 16 H 2.699946 2.687220 4.190972 4.536415 4.828443 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 2.425200 1.070000 0.000000 10 H 2.105120 3.052261 1.070000 1.853294 0.000000 11 H 2.732978 3.471114 3.091012 3.972428 2.952077 12 C 2.948875 3.026256 3.946000 4.632654 4.341478 13 H 2.948414 2.754415 4.171361 4.813378 4.716616 14 C 4.464946 4.556026 5.383107 6.077720 5.647662 15 H 4.897770 5.033986 5.910932 6.703606 6.109511 16 H 4.823213 5.075601 5.521594 6.220173 5.632897 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.989643 1.070000 0.000000 14 C 2.956955 1.540000 2.148263 0.000000 15 H 3.410125 2.148263 2.443463 1.070000 0.000000 16 H 2.768254 2.148263 3.023731 1.070000 1.747303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8769187 1.6863368 1.6075345 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9731375438 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.511260632 A.U. after 16 cycles Convg = 0.3226D-08 -V/T = 2.0026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.20216 -11.18679 -11.18098 -11.18061 -11.17381 Alpha occ. eigenvalues -- -11.16394 -1.10268 -1.03388 -0.96033 -0.86054 Alpha occ. eigenvalues -- -0.78717 -0.75066 -0.66136 -0.61371 -0.59258 Alpha occ. eigenvalues -- -0.58351 -0.55529 -0.52458 -0.49511 -0.48349 Alpha occ. eigenvalues -- -0.47198 -0.35584 -0.28368 Alpha virt. eigenvalues -- 0.04261 0.17814 0.27029 0.28986 0.30376 Alpha virt. eigenvalues -- 0.32316 0.33589 0.34959 0.36447 0.37139 Alpha virt. eigenvalues -- 0.37780 0.38989 0.43776 0.45088 0.48491 Alpha virt. eigenvalues -- 0.50152 0.56795 0.86507 0.93254 0.94117 Alpha virt. eigenvalues -- 0.95424 0.98421 0.99759 1.01486 1.03166 Alpha virt. eigenvalues -- 1.04444 1.04800 1.07152 1.09119 1.10116 Alpha virt. eigenvalues -- 1.16595 1.18093 1.25184 1.28780 1.32605 Alpha virt. eigenvalues -- 1.34105 1.36597 1.39254 1.39670 1.41255 Alpha virt. eigenvalues -- 1.43577 1.45172 1.48401 1.57625 1.65892 Alpha virt. eigenvalues -- 1.75035 1.83989 2.08985 2.16600 2.29455 Alpha virt. eigenvalues -- 2.55694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.571381 0.405854 0.221139 -0.049305 -0.040934 -0.098004 2 H 0.405854 0.512567 -0.054961 -0.001729 0.000257 0.004857 3 C 0.221139 -0.054961 5.472737 0.387462 0.392775 0.273111 4 H -0.049305 -0.001729 0.387462 0.501215 -0.022028 -0.044250 5 H -0.040934 0.000257 0.392775 -0.022028 0.473904 -0.040764 6 C -0.098004 0.004857 0.273111 -0.044250 -0.040764 5.303190 7 H 0.000515 -0.000025 -0.030725 -0.001153 0.001535 0.399537 8 C 0.000139 -0.000032 -0.089585 0.002674 -0.000371 0.527474 9 H -0.000051 0.000001 0.002484 -0.000053 0.000041 -0.049825 10 H 0.000162 -0.000006 -0.001864 0.000058 0.001534 -0.054662 11 H 0.357390 -0.026208 -0.030572 0.003357 -0.001935 -0.002618 12 C 0.206940 -0.049914 -0.077618 -0.001325 0.003482 0.001266 13 H -0.071992 0.001170 -0.000340 0.003443 0.000066 -0.001116 14 C -0.093034 -0.025406 0.005493 0.000231 -0.000075 -0.000119 15 H 0.009083 0.002486 -0.000592 -0.000012 0.000010 0.000006 16 H -0.001330 -0.000690 0.000046 0.000005 0.000002 -0.000010 7 8 9 10 11 12 1 C 0.000515 0.000139 -0.000051 0.000162 0.357390 0.206940 2 H -0.000025 -0.000032 0.000001 -0.000006 -0.026208 -0.049914 3 C -0.030725 -0.089585 0.002484 -0.001864 -0.030572 -0.077618 4 H -0.001153 0.002674 -0.000053 0.000058 0.003357 -0.001325 5 H 0.001535 -0.000371 0.000041 0.001534 -0.001935 0.003482 6 C 0.399537 0.527474 -0.049825 -0.054662 -0.002618 0.001266 7 H 0.435428 -0.038293 -0.001282 0.001930 0.000071 0.001001 8 C -0.038293 5.217528 0.394304 0.399978 0.002825 0.000424 9 H -0.001282 0.394304 0.458353 -0.018682 -0.000018 -0.000001 10 H 0.001930 0.399978 -0.018682 0.464715 0.000364 -0.000002 11 H 0.000071 0.002825 -0.000018 0.000364 0.493354 -0.046840 12 C 0.001001 0.000424 -0.000001 -0.000002 -0.046840 5.521941 13 H 0.000450 0.000026 0.000000 0.000001 0.003425 0.377033 14 C -0.000001 0.000002 0.000000 0.000000 0.005862 0.432641 15 H 0.000000 0.000000 0.000000 0.000000 -0.000184 -0.055160 16 H 0.000000 0.000000 0.000000 0.000000 0.001857 -0.061760 13 14 15 16 1 C -0.071992 -0.093034 0.009083 -0.001330 2 H 0.001170 -0.025406 0.002486 -0.000690 3 C -0.000340 0.005493 -0.000592 0.000046 4 H 0.003443 0.000231 -0.000012 0.000005 5 H 0.000066 -0.000075 0.000010 0.000002 6 C -0.001116 -0.000119 0.000006 -0.000010 7 H 0.000450 -0.000001 0.000000 0.000000 8 C 0.000026 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000001 0.000000 0.000000 0.000000 11 H 0.003425 0.005862 -0.000184 0.001857 12 C 0.377033 0.432641 -0.055160 -0.061760 13 H 0.529008 -0.052912 -0.001966 0.003786 14 C -0.052912 5.438807 0.354384 0.372567 15 H -0.001966 0.354384 0.502493 -0.043363 16 H 0.003786 0.372567 -0.043363 0.536737 Mulliken atomic charges: 1 1 C -0.417952 2 H 0.231779 3 C -0.468990 4 H 0.221411 5 H 0.232502 6 C -0.218073 7 H 0.231011 8 C -0.417095 9 H 0.214729 10 H 0.206474 11 H 0.239868 12 C -0.252109 13 H 0.209919 14 C -0.438442 15 H 0.232817 16 H 0.192153 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053695 3 C -0.015078 6 C 0.012938 8 C 0.004108 12 C -0.042190 14 C -0.013473 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1155.6050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5516 Y= -1.7872 Z= -0.2281 Tot= 1.8842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1805 YY= -47.5237 ZZ= -40.3813 XY= 0.6282 XZ= 0.0545 YZ= -3.8124 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8480 YY= -5.4952 ZZ= 1.6472 XY= 0.6282 XZ= 0.0545 YZ= -3.8124 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.5784 YYY= -181.5258 ZZZ= 92.7350 XYY= 9.5358 XXY= -50.3933 XXZ= 25.5132 XZZ= 11.2596 YZZ= -45.2062 YYZ= 13.8590 XYZ= -1.3049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -317.7546 YYYY= -756.3138 ZZZZ= -725.0416 XXXY= -17.6167 XXXZ= -155.2994 YYYX= -34.8052 YYYZ= -60.4585 ZZZX= -172.5392 ZZZY= -36.0957 XXYY= -166.2842 XXZZ= -154.7485 YYZZ= -221.7254 XXYZ= -9.3616 YYXZ= -65.8574 ZZXY= -19.1630 N-N= 2.149731375438D+02 E-N=-9.674686884227D+02 KE= 2.309092456269D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046045061 0.008240344 -0.017224433 2 1 0.004681518 -0.002617365 0.004147274 3 6 -0.019528188 0.021742607 -0.006055121 4 1 0.010467806 -0.000831785 -0.002818692 5 1 -0.000029253 -0.009506456 -0.001011313 6 6 -0.038438144 -0.037349393 0.001665988 7 1 0.003207022 0.001954741 0.001229739 8 6 0.048240741 0.025939966 0.002525352 9 1 -0.005115383 -0.002322183 0.000861505 10 1 -0.004675565 -0.002371864 -0.001671111 11 1 -0.008658996 -0.010341714 0.003849259 12 6 0.101794034 0.016384683 0.118179493 13 1 0.001987439 0.007849011 -0.009699597 14 6 -0.076706550 -0.062566141 -0.104790490 15 1 0.033772883 0.046895407 0.001293420 16 1 -0.004954301 -0.001099858 0.009518726 ------------------------------------------------------------------- Cartesian Forces: Max 0.118179493 RMS 0.034994488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.105725053 RMS 0.020982164 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 0.00237 0.01215 Eigenvalues --- 0.02681 0.02681 0.02957 0.04356 0.04356 Eigenvalues --- 0.05087 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11123 0.12376 0.12376 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.23462 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 RFO step: Lambda=-1.14101742D-01 EMin= 2.36824045D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.10050525 RMS(Int)= 0.01761684 Iteration 2 RMS(Cart)= 0.01967321 RMS(Int)= 0.00303858 Iteration 3 RMS(Cart)= 0.00094806 RMS(Int)= 0.00290849 Iteration 4 RMS(Cart)= 0.00000731 RMS(Int)= 0.00290848 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00290848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00675 0.00000 0.00916 0.00916 2.03117 R2 2.91018 0.00540 0.00000 0.00894 0.00894 2.91912 R3 2.02201 0.01123 0.00000 0.01525 0.01525 2.03726 R4 2.91018 0.01752 0.00000 0.02899 0.02899 2.93917 R5 2.02201 0.01045 0.00000 0.01420 0.01420 2.03620 R6 2.02201 0.00939 0.00000 0.01276 0.01276 2.03477 R7 2.91018 -0.01151 0.00000 -0.01905 -0.01905 2.89113 R8 2.02201 0.00191 0.00000 0.00260 0.00260 2.02461 R9 2.56096 -0.04356 0.00000 -0.04406 -0.04406 2.51690 R10 2.02201 0.00183 0.00000 0.00249 0.00249 2.02450 R11 2.02201 0.00243 0.00000 0.00331 0.00331 2.02532 R12 2.02201 0.00996 0.00000 0.01353 0.01353 2.03553 R13 2.91018 -0.10573 0.00000 -0.17498 -0.17498 2.73520 R14 2.02201 0.00932 0.00000 0.01266 0.01266 2.03467 R15 2.02201 0.01019 0.00000 0.01384 0.01384 2.03585 A1 1.91063 0.00107 0.00000 0.00177 0.00177 1.91240 A2 1.91063 -0.00080 0.00000 -0.00509 -0.00510 1.90553 A3 1.91063 -0.00387 0.00000 -0.01004 -0.01002 1.90062 A4 1.91063 -0.00569 0.00000 -0.01441 -0.01451 1.89612 A5 1.91063 0.00363 0.00000 0.00829 0.00828 1.91891 A6 1.91063 0.00567 0.00000 0.01949 0.01955 1.93018 A7 1.91063 -0.00259 0.00000 -0.00541 -0.00545 1.90518 A8 1.91063 -0.00071 0.00000 -0.00076 -0.00076 1.90987 A9 1.91063 0.00637 0.00000 0.01377 0.01376 1.92439 A10 1.91063 -0.00047 0.00000 -0.00471 -0.00472 1.90591 A11 1.91063 -0.00009 0.00000 0.00225 0.00225 1.91289 A12 1.91063 -0.00251 0.00000 -0.00514 -0.00515 1.90548 A13 2.09440 -0.00925 0.00000 -0.01976 -0.01976 2.07464 A14 2.09440 0.01179 0.00000 0.02332 0.02332 2.11771 A15 2.09440 -0.00253 0.00000 -0.00356 -0.00356 2.09083 A16 2.09440 0.00384 0.00000 0.00926 0.00926 2.10365 A17 2.09440 0.00295 0.00000 0.00712 0.00712 2.10152 A18 2.09440 -0.00679 0.00000 -0.01638 -0.01638 2.07802 A19 1.91063 0.00732 0.00000 0.06288 0.05683 1.96747 A20 1.91063 0.07172 0.00000 0.15048 0.14388 2.05452 A21 1.91063 -0.01949 0.00000 -0.01128 -0.02245 1.88818 A22 1.91063 0.04919 0.00000 0.13813 0.13060 2.04123 A23 1.91063 0.01044 0.00000 0.04472 0.03678 1.94742 A24 1.91063 0.00694 0.00000 0.05581 0.04424 1.95487 D1 -1.04720 0.00063 0.00000 0.00138 0.00138 -1.04582 D2 1.04720 -0.00197 0.00000 -0.00817 -0.00815 1.03904 D3 3.14159 -0.00158 0.00000 -0.00650 -0.00647 3.13512 D4 -3.14159 0.00445 0.00000 0.01536 0.01530 -3.12629 D5 -1.04720 0.00185 0.00000 0.00581 0.00577 -1.04143 D6 1.04720 0.00224 0.00000 0.00748 0.00745 1.05465 D7 1.04720 -0.00123 0.00000 -0.00476 -0.00474 1.04246 D8 -3.14159 -0.00383 0.00000 -0.01430 -0.01427 3.12732 D9 -1.04720 -0.00344 0.00000 -0.01264 -0.01259 -1.05979 D10 1.50579 0.01095 0.00000 0.04951 0.05246 1.55825 D11 -0.58860 -0.01358 0.00000 -0.06734 -0.07027 -0.65888 D12 -0.58860 0.00979 0.00000 0.04841 0.05142 -0.53719 D13 -2.68300 -0.01474 0.00000 -0.06843 -0.07132 -2.75432 D14 -2.68300 0.01107 0.00000 0.04906 0.05193 -2.63107 D15 1.50579 -0.01346 0.00000 -0.06779 -0.07080 1.43499 D16 1.57080 -0.00124 0.00000 -0.00570 -0.00568 1.56512 D17 -1.57080 -0.00054 0.00000 -0.00204 -0.00203 -1.57282 D18 -0.52360 -0.00191 0.00000 -0.00889 -0.00890 -0.53249 D19 2.61799 -0.00121 0.00000 -0.00522 -0.00525 2.61275 D20 -2.61799 0.00025 0.00000 -0.00135 -0.00135 -2.61934 D21 0.52360 0.00095 0.00000 0.00231 0.00230 0.52590 D22 3.14159 -0.00135 0.00000 -0.00650 -0.00651 3.13508 D23 0.00000 -0.00127 0.00000 -0.00615 -0.00616 -0.00616 D24 0.00000 -0.00065 0.00000 -0.00284 -0.00283 -0.00283 D25 3.14159 -0.00057 0.00000 -0.00249 -0.00248 3.13911 D26 1.11951 0.06757 0.00000 0.31078 0.31379 1.43330 D27 -0.97489 0.02255 0.00000 0.13045 0.12563 -0.84926 D28 -0.97489 0.02661 0.00000 0.14852 0.15334 -0.82155 D29 -3.06928 -0.01840 0.00000 -0.03181 -0.03482 -3.10410 Item Value Threshold Converged? Maximum Force 0.105725 0.000450 NO RMS Force 0.020982 0.000300 NO Maximum Displacement 0.726880 0.001800 NO RMS Displacement 0.112562 0.001200 NO Predicted change in Energy=-6.482250D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019627 0.690657 0.035838 2 1 0 0.695351 0.143800 0.623252 3 6 0 0.073757 0.244465 -1.440100 4 1 0 1.068214 0.439468 -1.806244 5 1 0 -0.128222 -0.810951 -1.508656 6 6 0 -0.944670 1.007239 -2.289589 7 1 0 -0.653829 1.937405 -2.734616 8 6 0 -2.177175 0.539473 -2.479449 9 1 0 -2.881908 1.087246 -3.071916 10 1 0 -2.477821 -0.391023 -2.040769 11 1 0 -1.012467 0.477740 0.398016 12 6 0 0.290567 2.210369 0.151336 13 1 0 0.983559 2.551881 -0.599265 14 6 0 0.732212 2.711572 1.435364 15 1 0 1.775813 2.593642 1.672585 16 1 0 0.095489 2.369848 2.234388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074850 0.000000 3 C 1.544733 2.157298 0.000000 4 H 2.154010 2.475661 1.077512 0.000000 5 H 2.156869 2.476864 1.076754 1.756009 0.000000 6 C 2.522606 3.452512 1.529918 2.146552 2.140621 7 H 3.103547 4.038884 2.251932 2.463964 3.054947 8 C 3.317309 4.246730 2.496793 3.315985 2.638995 9 H 4.243591 5.228875 3.479807 4.198214 3.691845 10 H 3.394855 4.177567 2.697257 3.649531 2.445424 11 H 1.078071 1.754677 2.147783 3.031412 2.465363 12 C 1.555341 2.158069 2.538593 2.751898 3.472655 13 H 2.207689 2.715965 2.618952 2.434390 3.656732 14 C 2.570609 2.693387 3.845578 3.972829 4.670736 15 H 3.086081 2.875799 4.254931 4.152519 5.033577 16 H 2.768854 2.812628 4.244948 4.582495 4.917104 6 7 8 9 10 6 C 0.000000 7 H 1.071376 0.000000 8 C 1.331887 2.083245 0.000000 9 H 2.090772 2.408501 1.071317 0.000000 10 H 2.089880 3.038083 1.071751 1.847113 0.000000 11 H 2.740107 3.474568 3.104861 3.988324 2.974842 12 C 2.988553 3.048788 3.975258 4.659974 4.385948 13 H 2.993523 2.760134 4.192269 4.816740 4.766526 14 C 4.426281 4.461970 5.339317 6.001322 5.658083 15 H 5.061277 5.075158 6.089755 6.817175 6.386754 16 H 4.837872 5.043757 5.543964 6.218265 5.702745 11 12 13 14 15 11 H 0.000000 12 C 2.181915 0.000000 13 H 3.046432 1.077158 0.000000 14 C 3.018278 1.447405 2.056305 0.000000 15 H 3.725060 2.160336 2.406390 1.076701 0.000000 16 H 2.860053 2.098236 2.975129 1.077326 1.785832 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6538871 1.6863360 1.5951257 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9694497579 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.577308086 A.U. after 15 cycles Convg = 0.6071D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040524135 0.018792118 -0.015471064 2 1 0.003788491 0.001714380 0.003659739 3 6 -0.011052088 0.014623564 -0.002926098 4 1 0.005080212 -0.001708456 -0.001463119 5 1 0.001152062 -0.004959675 -0.000247910 6 6 -0.016531664 -0.020140806 0.001209735 7 1 0.002682414 0.001752043 0.001410076 8 6 0.023116193 0.012641875 0.000995572 9 1 -0.003950467 -0.002120064 0.000798100 10 1 -0.004082936 -0.001477455 -0.001732289 11 1 -0.003212593 -0.005425717 0.002723696 12 6 0.093314766 0.021060033 0.087136090 13 1 -0.002860784 -0.004451875 -0.011642913 14 6 -0.057684516 -0.078961260 -0.066136424 15 1 0.007729828 0.049285766 -0.006342704 16 1 0.003035217 -0.000624470 0.008029514 ------------------------------------------------------------------- Cartesian Forces: Max 0.093314766 RMS 0.027984887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.081983451 RMS 0.015170696 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= -6.60D-02 DEPred=-6.48D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 4.95D-01 DXNew= 5.0454D-01 1.4863D+00 Trust test= 1.02D+00 RLast= 4.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.525 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.81254. Iteration 1 RMS(Cart)= 0.12219133 RMS(Int)= 0.05234392 Iteration 2 RMS(Cart)= 0.06235753 RMS(Int)= 0.01534102 Iteration 3 RMS(Cart)= 0.00808576 RMS(Int)= 0.01343500 Iteration 4 RMS(Cart)= 0.00026377 RMS(Int)= 0.01343388 Iteration 5 RMS(Cart)= 0.00000886 RMS(Int)= 0.01343387 Iteration 6 RMS(Cart)= 0.00000043 RMS(Int)= 0.01343387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03117 0.00365 0.01661 0.00000 0.01661 2.04778 R2 2.91912 0.00205 0.01621 0.00000 0.01621 2.93534 R3 2.03726 0.00495 0.02764 0.00000 0.02764 2.06490 R4 2.93917 -0.00388 0.05254 0.00000 0.05254 2.99171 R5 2.03620 0.00488 0.02573 0.00000 0.02573 2.06193 R6 2.03477 0.00466 0.02313 0.00000 0.02313 2.05791 R7 2.89113 -0.00697 -0.03453 0.00000 -0.03453 2.85659 R8 2.02461 0.00166 0.00471 0.00000 0.00471 2.02932 R9 2.51690 -0.01714 -0.07985 0.00000 -0.07985 2.43705 R10 2.02450 0.00107 0.00451 0.00000 0.00451 2.02901 R11 2.02532 0.00172 0.00600 0.00000 0.00600 2.03131 R12 2.03553 0.00486 0.02452 0.00000 0.02452 2.06005 R13 2.73520 -0.08198 -0.31716 0.00000 -0.31716 2.41804 R14 2.03467 0.00070 0.02295 0.00000 0.02295 2.05762 R15 2.03585 0.00436 0.02509 0.00000 0.02509 2.06094 A1 1.91240 0.00205 0.00320 0.00000 0.00318 1.91557 A2 1.90553 -0.00019 -0.00925 0.00000 -0.00929 1.89624 A3 1.90062 -0.00611 -0.01816 0.00000 -0.01803 1.88259 A4 1.89612 -0.00330 -0.02631 0.00000 -0.02680 1.86932 A5 1.91891 0.00464 0.01500 0.00000 0.01494 1.93385 A6 1.93018 0.00294 0.03543 0.00000 0.03572 1.96590 A7 1.90518 -0.00143 -0.00988 0.00000 -0.01006 1.89512 A8 1.90987 -0.00058 -0.00138 0.00000 -0.00139 1.90848 A9 1.92439 0.00345 0.02493 0.00000 0.02487 1.94926 A10 1.90591 -0.00083 -0.00856 0.00000 -0.00864 1.89727 A11 1.91289 0.00023 0.00408 0.00000 0.00409 1.91698 A12 1.90548 -0.00087 -0.00934 0.00000 -0.00939 1.89609 A13 2.07464 -0.00709 -0.03582 0.00000 -0.03582 2.03881 A14 2.11771 0.00840 0.04226 0.00000 0.04225 2.15996 A15 2.09083 -0.00131 -0.00645 0.00000 -0.00646 2.08437 A16 2.10365 0.00299 0.01678 0.00000 0.01678 2.12043 A17 2.10152 0.00282 0.01291 0.00000 0.01291 2.11443 A18 2.07802 -0.00581 -0.02969 0.00000 -0.02969 2.04833 A19 1.96747 -0.00319 0.10301 0.00000 0.07324 2.04071 A20 2.05452 0.03993 0.26080 0.00000 0.22693 2.28145 A21 1.88818 -0.00581 -0.04069 0.00000 -0.08506 1.80312 A22 2.04123 0.03023 0.23672 0.00000 0.19180 2.23303 A23 1.94742 0.01306 0.06667 0.00000 0.01997 1.96738 A24 1.95487 -0.00084 0.08019 0.00000 0.02893 1.98381 D1 -1.04582 0.00171 0.00250 0.00000 0.00251 -1.04331 D2 1.03904 -0.00050 -0.01478 0.00000 -0.01472 1.02432 D3 3.13512 0.00020 -0.01174 0.00000 -0.01162 3.12350 D4 -3.12629 0.00271 0.02774 0.00000 0.02747 -3.09882 D5 -1.04143 0.00049 0.01046 0.00000 0.01024 -1.03119 D6 1.05465 0.00119 0.01350 0.00000 0.01334 1.06799 D7 1.04246 -0.00167 -0.00859 0.00000 -0.00849 1.03397 D8 3.12732 -0.00389 -0.02587 0.00000 -0.02572 3.10160 D9 -1.05979 -0.00319 -0.02283 0.00000 -0.02262 -1.08241 D10 1.55825 0.01274 0.09509 0.00000 0.10631 1.66456 D11 -0.65888 -0.01247 -0.12738 0.00000 -0.13851 -0.79739 D12 -0.53719 0.01119 0.09320 0.00000 0.10468 -0.43251 D13 -2.75432 -0.01402 -0.12927 0.00000 -0.14014 -2.89446 D14 -2.63107 0.01045 0.09413 0.00000 0.10497 -2.52610 D15 1.43499 -0.01476 -0.12833 0.00000 -0.13985 1.29513 D16 1.56512 -0.00109 -0.01029 0.00000 -0.01014 1.55498 D17 -1.57282 -0.00049 -0.00367 0.00000 -0.00359 -1.57642 D18 -0.53249 -0.00163 -0.01612 0.00000 -0.01618 -0.54867 D19 2.61275 -0.00103 -0.00951 0.00000 -0.00963 2.60312 D20 -2.61934 -0.00023 -0.00245 0.00000 -0.00244 -2.62178 D21 0.52590 0.00037 0.00417 0.00000 0.00411 0.53001 D22 3.13508 -0.00105 -0.01181 0.00000 -0.01185 3.12323 D23 -0.00616 -0.00107 -0.01117 0.00000 -0.01121 -0.01737 D24 -0.00283 -0.00043 -0.00513 0.00000 -0.00509 -0.00792 D25 3.13911 -0.00045 -0.00449 0.00000 -0.00445 3.13467 D26 1.43330 0.05579 0.56876 0.00000 0.56962 2.00292 D27 -0.84926 0.01475 0.22771 0.00000 0.20911 -0.64015 D28 -0.82155 0.03176 0.27794 0.00000 0.29653 -0.52502 D29 -3.10410 -0.00928 -0.06311 0.00000 -0.06398 3.11510 Item Value Threshold Converged? Maximum Force 0.081983 0.000450 NO RMS Force 0.015171 0.000300 NO Maximum Displacement 1.074308 0.001800 NO RMS Displacement 0.173646 0.001200 NO Predicted change in Energy=-7.096827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000200 0.552175 0.051617 2 1 0 0.711158 -0.056485 0.597308 3 6 0 0.045265 0.187031 -1.457484 4 1 0 1.054595 0.370238 -1.829298 5 1 0 -0.185525 -0.870153 -1.579999 6 6 0 -0.950680 0.994846 -2.257854 7 1 0 -0.610538 1.936867 -2.645282 8 6 0 -2.163716 0.618539 -2.481649 9 1 0 -2.846223 1.229554 -3.041725 10 1 0 -2.531276 -0.321682 -2.112400 11 1 0 -1.006164 0.318555 0.408621 12 6 0 0.388185 2.070656 0.274601 13 1 0 1.010839 2.538085 -0.488420 14 6 0 0.703964 2.703554 1.340919 15 1 0 1.659845 3.162141 1.589061 16 1 0 0.139717 2.368911 2.212159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083640 0.000000 3 C 1.553313 2.173679 0.000000 4 H 2.164148 2.487661 1.091127 0.000000 5 H 2.172448 2.491338 1.088996 1.771615 0.000000 6 C 2.536341 3.466836 1.511643 2.143578 2.126775 7 H 3.092433 4.029233 2.214241 2.427514 3.032296 8 C 3.332062 4.266208 2.472794 3.293136 2.634846 9 H 4.257634 5.248944 3.457944 4.174301 3.691168 10 H 3.442809 4.233937 2.706708 3.662973 2.467147 11 H 1.092700 1.767895 2.145961 3.042644 2.457862 12 C 1.583146 2.175588 2.581812 2.786022 3.523783 13 H 2.292963 2.828499 2.720086 2.549398 3.773449 14 C 2.605107 2.858465 3.820710 3.951909 4.700461 15 H 3.454188 3.499019 4.554073 4.454911 5.450480 16 H 2.826314 2.969316 4.270339 4.600551 4.997778 6 7 8 9 10 6 C 0.000000 7 H 1.073871 0.000000 8 C 1.289630 2.043801 0.000000 9 H 2.064612 2.378181 1.073704 0.000000 10 H 2.062204 3.012347 1.074924 1.835530 0.000000 11 H 2.751462 3.478761 3.127871 4.015050 3.015198 12 C 3.059944 3.088861 4.027128 4.708170 4.465905 13 H 3.059418 2.764485 4.211344 4.807135 4.833441 14 C 4.313780 4.266793 5.213722 5.829586 5.616426 15 H 5.129402 4.958387 6.136792 6.744162 6.588121 16 H 4.801878 4.933991 5.513750 6.149574 5.751113 11 12 13 14 15 11 H 0.000000 12 C 2.243219 0.000000 13 H 3.130383 1.090133 0.000000 14 C 3.079275 1.279574 1.862266 0.000000 15 H 4.072717 2.129851 2.264196 1.088846 0.000000 16 H 2.961377 1.976062 2.842640 1.090605 1.824351 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2563822 1.7180777 1.6004669 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3507344122 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.631215175 A.U. after 13 cycles Convg = 0.7361D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028879730 0.028674439 -0.004481738 2 1 0.000830806 0.004731640 0.000850766 3 6 0.004553038 0.001849342 0.000739856 4 1 -0.004236403 -0.003046958 0.000755029 5 1 0.003432690 0.002433499 0.002390886 6 6 0.034416883 0.011375518 0.005716969 7 1 0.001718887 0.001486312 0.001604911 8 6 -0.033699534 -0.010383074 -0.006730576 9 1 -0.001834144 -0.001931669 0.000681898 10 1 -0.002942502 -0.000089960 -0.001529796 11 1 0.006291899 0.003228610 0.001972002 12 6 0.054098125 -0.022624672 -0.074393107 13 1 -0.008367742 -0.024711012 -0.023473730 14 6 -0.016886277 -0.022239736 0.104510782 15 1 -0.021417499 0.024857799 -0.018132082 16 1 0.012921502 0.006389922 0.009517929 ------------------------------------------------------------------- Cartesian Forces: Max 0.104510782 RMS 0.024196322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.078105847 RMS 0.014596108 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00256 0.00892 Eigenvalues --- 0.01243 0.01394 0.02681 0.02682 0.04099 Eigenvalues --- 0.04185 0.05360 0.05429 0.08822 0.09010 Eigenvalues --- 0.12514 0.12637 0.14849 0.15666 0.16000 Eigenvalues --- 0.16000 0.16000 0.16422 0.21123 0.21971 Eigenvalues --- 0.22004 0.22179 0.28438 0.28519 0.28566 Eigenvalues --- 0.36628 0.37070 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.41696 0.54752 RFO step: Lambda=-6.82291064D-02 EMin= 2.36797771D-03 Quartic linear search produced a step of -0.02352. Iteration 1 RMS(Cart)= 0.06934149 RMS(Int)= 0.04397742 Iteration 2 RMS(Cart)= 0.03927695 RMS(Int)= 0.00972447 Iteration 3 RMS(Cart)= 0.00962252 RMS(Int)= 0.00409397 Iteration 4 RMS(Cart)= 0.00023812 RMS(Int)= 0.00408604 Iteration 5 RMS(Cart)= 0.00000183 RMS(Int)= 0.00408604 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00408604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04778 -0.00168 -0.00039 -0.00547 -0.00586 2.04193 R2 2.93534 -0.00388 -0.00038 -0.01107 -0.01145 2.92389 R3 2.06490 -0.00584 -0.00065 -0.01488 -0.01553 2.04937 R4 2.99171 -0.03205 -0.00124 -0.08591 -0.08714 2.90457 R5 2.06193 -0.00469 -0.00061 -0.01243 -0.01304 2.04890 R6 2.05791 -0.00336 -0.00054 -0.00958 -0.01013 2.04778 R7 2.85659 0.00192 0.00081 0.00822 0.00903 2.86562 R8 2.02932 0.00127 -0.00011 0.00176 0.00165 2.03097 R9 2.43705 0.04113 0.00188 0.06596 0.06784 2.50489 R10 2.02901 -0.00029 -0.00011 -0.00115 -0.00125 2.02776 R11 2.03131 0.00056 -0.00014 0.00022 0.00008 2.03139 R12 2.06005 0.00106 -0.00058 -0.00303 -0.00360 2.05645 R13 2.41804 0.07811 0.00746 0.17234 0.17980 2.59785 R14 2.05762 -0.01246 -0.00054 -0.02741 -0.02795 2.02967 R15 2.06094 -0.00104 -0.00059 -0.00698 -0.00757 2.05337 A1 1.91557 0.00185 -0.00007 0.00956 0.00946 1.92503 A2 1.89624 0.00004 0.00022 -0.00061 -0.00074 1.89550 A3 1.88259 -0.00411 0.00042 -0.02718 -0.02680 1.85579 A4 1.86932 0.00271 0.00063 0.01949 0.02007 1.88939 A5 1.93385 0.00142 -0.00035 0.00593 0.00559 1.93944 A6 1.96590 -0.00179 -0.00084 -0.00651 -0.00753 1.95836 A7 1.89512 0.00099 0.00024 0.00359 0.00384 1.89896 A8 1.90848 -0.00101 0.00003 -0.00485 -0.00480 1.90368 A9 1.94926 -0.00179 -0.00059 -0.00583 -0.00641 1.94285 A10 1.89727 -0.00138 0.00020 -0.00906 -0.00888 1.88839 A11 1.91698 0.00068 -0.00010 0.00409 0.00399 1.92097 A12 1.89609 0.00248 0.00022 0.01179 0.01200 1.90809 A13 2.03881 -0.00291 0.00084 -0.00708 -0.00624 2.03257 A14 2.15996 0.00180 -0.00099 0.00142 0.00042 2.16038 A15 2.08437 0.00110 0.00015 0.00562 0.00577 2.09014 A16 2.12043 0.00149 -0.00039 0.00429 0.00389 2.12432 A17 2.11443 0.00254 -0.00030 0.00844 0.00813 2.12256 A18 2.04833 -0.00403 0.00070 -0.01272 -0.01203 2.03630 A19 2.04071 -0.02039 -0.00172 -0.05108 -0.05793 1.98278 A20 2.28145 -0.01284 -0.00534 -0.03170 -0.04016 2.24130 A21 1.80312 0.03733 0.00200 0.17839 0.17885 1.98197 A22 2.23303 -0.00766 -0.00451 0.00511 -0.01727 2.21575 A23 1.96738 0.02603 -0.00047 0.13408 0.11572 2.08310 A24 1.98381 -0.00744 -0.00068 0.01175 -0.00696 1.97684 D1 -1.04331 0.00224 -0.00006 0.01378 0.01377 -1.02954 D2 1.02432 0.00058 0.00035 0.00217 0.00257 1.02689 D3 3.12350 0.00186 0.00027 0.00997 0.01030 3.13380 D4 -3.09882 -0.00034 -0.00065 -0.00170 -0.00235 -3.10117 D5 -1.03119 -0.00201 -0.00024 -0.01331 -0.01356 -1.04474 D6 1.06799 -0.00072 -0.00031 -0.00551 -0.00582 1.06217 D7 1.03397 -0.00078 0.00020 -0.01010 -0.00996 1.02401 D8 3.10160 -0.00244 0.00061 -0.02171 -0.02116 3.08044 D9 -1.08241 -0.00116 0.00053 -0.01391 -0.01343 -1.09584 D10 1.66456 0.01117 -0.00250 0.12012 0.11485 1.77941 D11 -0.79739 -0.00955 0.00326 -0.12717 -0.12132 -0.91871 D12 -0.43251 0.01064 -0.00246 0.12194 0.11676 -0.31575 D13 -2.89446 -0.01009 0.00330 -0.12535 -0.11941 -3.01387 D14 -2.52610 0.00739 -0.00247 0.09728 0.09225 -2.43385 D15 1.29513 -0.01333 0.00329 -0.15001 -0.14391 1.15122 D16 1.55498 -0.00056 0.00024 -0.01173 -0.01148 1.54350 D17 -1.57642 -0.00020 0.00008 -0.00663 -0.00654 -1.58296 D18 -0.54867 -0.00110 0.00038 -0.01520 -0.01480 -0.56347 D19 2.60312 -0.00074 0.00023 -0.01009 -0.00986 2.59326 D20 -2.62178 -0.00130 0.00006 -0.01363 -0.01358 -2.63537 D21 0.53001 -0.00094 -0.00010 -0.00853 -0.00865 0.52136 D22 3.12323 -0.00042 0.00028 -0.00568 -0.00541 3.11782 D23 -0.01737 -0.00060 0.00026 -0.00725 -0.00700 -0.02437 D24 -0.00792 -0.00002 0.00012 -0.00038 -0.00025 -0.00817 D25 3.13467 -0.00021 0.00010 -0.00195 -0.00184 3.13283 D26 2.00292 0.03237 -0.01340 0.53843 0.53060 2.53352 D27 -0.64015 0.00716 -0.00492 0.17390 0.17263 -0.46751 D28 -0.52502 0.02782 -0.00698 0.37087 0.36025 -0.16477 D29 3.11510 0.00261 0.00151 0.00634 0.00228 3.11739 Item Value Threshold Converged? Maximum Force 0.078106 0.000450 NO RMS Force 0.014596 0.000300 NO Maximum Displacement 0.470748 0.001800 NO RMS Displacement 0.101764 0.001200 NO Predicted change in Energy=-5.624352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030905 0.541030 0.030938 2 1 0 0.731257 -0.070127 0.581903 3 6 0 0.053363 0.163185 -1.469305 4 1 0 1.057849 0.307566 -1.851031 5 1 0 -0.201177 -0.884881 -1.574354 6 6 0 -0.930323 1.000559 -2.263471 7 1 0 -0.563150 1.934762 -2.647556 8 6 0 -2.189235 0.648339 -2.482808 9 1 0 -2.863418 1.277117 -3.031930 10 1 0 -2.585410 -0.282546 -2.119419 11 1 0 -0.966606 0.354395 0.413349 12 6 0 0.470486 1.998717 0.241615 13 1 0 1.008719 2.418382 -0.605984 14 6 0 0.710461 2.656047 1.424909 15 1 0 1.452641 3.411250 1.605012 16 1 0 0.202883 2.329037 2.328305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080541 0.000000 3 C 1.547255 2.172884 0.000000 4 H 2.156600 2.483643 1.084229 0.000000 5 H 2.159640 2.486504 1.083636 1.756026 0.000000 6 C 2.529711 3.464588 1.516422 2.145501 2.135748 7 H 3.077291 4.015529 2.215142 2.431021 3.038614 8 C 3.355511 4.293940 2.508348 3.325481 2.669911 9 H 4.277860 5.272242 3.491454 4.208430 3.726431 10 H 3.485315 4.282820 2.753988 3.700487 2.518823 11 H 1.084481 1.758228 2.149717 3.037767 2.464274 12 C 1.537032 2.112797 2.543701 2.753934 3.473328 13 H 2.210483 2.771414 2.596910 2.451143 3.648717 14 C 2.622642 2.853615 3.875902 4.045717 4.729148 15 H 3.568922 3.699612 4.686078 4.661861 5.594660 16 H 2.916238 3.014148 4.374370 4.720610 5.071812 6 7 8 9 10 6 C 0.000000 7 H 1.074743 0.000000 8 C 1.325529 2.079947 0.000000 9 H 2.098539 2.423111 1.073042 0.000000 10 H 2.099148 3.047116 1.074966 1.828254 0.000000 11 H 2.753945 3.468354 3.157365 4.039711 3.072643 12 C 3.038756 3.069170 4.039816 4.727760 4.485213 13 H 2.918453 2.621580 4.108823 4.709686 4.743760 14 C 4.363137 4.327506 5.263970 5.876859 5.662187 15 H 5.143453 4.932318 6.132472 6.684617 6.619771 16 H 4.912578 5.049896 5.629723 6.264252 5.863206 11 12 13 14 15 11 H 0.000000 12 C 2.190552 0.000000 13 H 3.033313 1.088226 0.000000 14 C 3.022153 1.374721 2.066390 0.000000 15 H 4.076417 2.195161 2.464012 1.074057 0.000000 16 H 2.988975 2.129554 3.044241 1.086598 1.804503 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 8.0946933 1.6971813 1.5804696 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8257873275 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.668184155 A.U. after 12 cycles Convg = 0.7542D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015796192 0.017203563 0.002225392 2 1 0.000520244 -0.003494400 -0.000215068 3 6 -0.002721570 0.001117505 0.000776924 4 1 0.000165731 -0.001035922 -0.001000006 5 1 0.001103320 -0.000596863 0.000444425 6 6 -0.010290830 -0.005172951 -0.001870452 7 1 -0.000855957 0.000811191 0.000822502 8 6 0.012449274 0.003477452 0.001512111 9 1 -0.000268649 -0.000137307 0.000213424 10 1 -0.000246130 0.000004967 -0.000456202 11 1 0.000795023 0.000601346 0.001959852 12 6 0.051912699 0.032064490 0.041338235 13 1 -0.005544660 -0.004217233 0.001814184 14 6 -0.028633086 -0.048060906 -0.028574783 15 1 -0.009389348 0.009989896 -0.014899840 16 1 0.006800132 -0.002554828 -0.004090697 ------------------------------------------------------------------- Cartesian Forces: Max 0.051912699 RMS 0.014998848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.065817704 RMS 0.009209987 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.70D-02 DEPred=-5.62D-02 R= 6.57D-01 SS= 1.41D+00 RLast= 7.92D-01 DXNew= 8.4853D-01 2.3755D+00 Trust test= 6.57D-01 RLast= 7.92D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00260 0.00428 Eigenvalues --- 0.01251 0.01611 0.02681 0.02683 0.04115 Eigenvalues --- 0.04149 0.05363 0.05373 0.08948 0.08953 Eigenvalues --- 0.12590 0.12604 0.13578 0.15776 0.15821 Eigenvalues --- 0.15999 0.16000 0.16154 0.20329 0.21914 Eigenvalues --- 0.21978 0.21998 0.27193 0.28451 0.28519 Eigenvalues --- 0.36511 0.37079 0.37183 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.49931 0.62868 RFO step: Lambda=-3.39135947D-02 EMin= 2.36610942D-03 Quartic linear search produced a step of 0.17370. Iteration 1 RMS(Cart)= 0.06937784 RMS(Int)= 0.04234912 Iteration 2 RMS(Cart)= 0.04657178 RMS(Int)= 0.00725431 Iteration 3 RMS(Cart)= 0.00802444 RMS(Int)= 0.00245567 Iteration 4 RMS(Cart)= 0.00014497 RMS(Int)= 0.00245112 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00245112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04193 0.00220 -0.00102 0.00527 0.00426 2.04618 R2 2.92389 -0.00006 -0.00199 0.00076 -0.00123 2.92266 R3 2.04937 -0.00014 -0.00270 0.00116 -0.00154 2.04784 R4 2.90457 -0.00839 -0.01514 -0.00931 -0.02445 2.88012 R5 2.04890 0.00037 -0.00226 0.00194 -0.00032 2.04857 R6 2.04778 0.00028 -0.00176 0.00130 -0.00046 2.04731 R7 2.86562 -0.00119 0.00157 -0.00232 -0.00075 2.86487 R8 2.03097 0.00012 0.00029 -0.00038 -0.00010 2.03087 R9 2.50489 -0.01243 0.01178 -0.02990 -0.01811 2.48677 R10 2.02776 -0.00002 -0.00022 -0.00009 -0.00031 2.02744 R11 2.03139 -0.00007 0.00001 -0.00056 -0.00055 2.03085 R12 2.05645 -0.00578 -0.00063 -0.01318 -0.01381 2.04264 R13 2.59785 -0.06582 0.03123 -0.17126 -0.14003 2.45781 R14 2.02967 -0.00196 -0.00485 0.00029 -0.00457 2.02511 R15 2.05337 -0.00581 -0.00132 -0.01251 -0.01382 2.03955 A1 1.92503 -0.00214 0.00164 -0.01333 -0.01171 1.91332 A2 1.89550 -0.00023 -0.00013 -0.00414 -0.00428 1.89122 A3 1.85579 0.00102 -0.00466 0.01623 0.01160 1.86739 A4 1.88939 0.00065 0.00349 0.00762 0.01113 1.90052 A5 1.93944 0.00245 0.00097 0.00633 0.00730 1.94674 A6 1.95836 -0.00187 -0.00131 -0.01340 -0.01476 1.94361 A7 1.89896 0.00017 0.00067 0.00138 0.00205 1.90100 A8 1.90368 -0.00011 -0.00083 -0.00027 -0.00110 1.90258 A9 1.94285 0.00030 -0.00111 0.00120 0.00008 1.94294 A10 1.88839 -0.00061 -0.00154 -0.00423 -0.00577 1.88262 A11 1.92097 -0.00008 0.00069 -0.00115 -0.00045 1.92052 A12 1.90809 0.00029 0.00208 0.00290 0.00498 1.91307 A13 2.03257 0.00037 -0.00108 0.00654 0.00545 2.03803 A14 2.16038 0.00044 0.00007 -0.00249 -0.00242 2.15796 A15 2.09014 -0.00081 0.00100 -0.00411 -0.00311 2.08703 A16 2.12432 0.00015 0.00068 -0.00163 -0.00095 2.12337 A17 2.12256 0.00033 0.00141 -0.00092 0.00049 2.12305 A18 2.03630 -0.00049 -0.00209 0.00255 0.00046 2.03676 A19 1.98278 0.00430 -0.01006 0.04690 0.02944 2.01222 A20 2.24130 -0.00917 -0.00697 -0.03109 -0.04494 2.19635 A21 1.98197 0.00755 0.03107 0.04961 0.07418 2.05616 A22 2.21575 -0.01363 -0.00300 -0.07240 -0.08421 2.13155 A23 2.08310 0.00632 0.02010 0.03028 0.04157 2.12467 A24 1.97684 0.00805 -0.00121 0.05796 0.04793 2.02477 D1 -1.02954 -0.00088 0.00239 -0.01538 -0.01297 -1.04251 D2 1.02689 -0.00157 0.00045 -0.01982 -0.01936 1.00753 D3 3.13380 -0.00109 0.00179 -0.01563 -0.01382 3.11998 D4 -3.10117 0.00025 -0.00041 -0.00723 -0.00762 -3.10879 D5 -1.04474 -0.00044 -0.00235 -0.01167 -0.01401 -1.05875 D6 1.06217 0.00004 -0.00101 -0.00748 -0.00847 1.05370 D7 1.02401 0.00056 -0.00173 0.00025 -0.00152 1.02249 D8 3.08044 -0.00013 -0.00368 -0.00419 -0.00791 3.07253 D9 -1.09584 0.00035 -0.00233 0.00000 -0.00237 -1.09821 D10 1.77941 0.00405 0.01995 0.07674 0.09550 1.87491 D11 -0.91871 -0.00567 -0.02107 -0.11717 -0.13702 -1.05573 D12 -0.31575 0.00464 0.02028 0.07932 0.09834 -0.21741 D13 -3.01387 -0.00508 -0.02074 -0.11459 -0.13417 3.13514 D14 -2.43385 0.00336 0.01602 0.07439 0.08924 -2.34461 D15 1.15122 -0.00636 -0.02500 -0.11951 -0.14328 1.00794 D16 1.54350 -0.00082 -0.00199 -0.02376 -0.02575 1.51774 D17 -1.58296 -0.00057 -0.00114 -0.01960 -0.02073 -1.60369 D18 -0.56347 -0.00118 -0.00257 -0.02551 -0.02808 -0.59155 D19 2.59326 -0.00093 -0.00171 -0.02135 -0.02306 2.57020 D20 -2.63537 -0.00057 -0.00236 -0.02141 -0.02378 -2.65914 D21 0.52136 -0.00032 -0.00150 -0.01726 -0.01875 0.50260 D22 3.11782 -0.00029 -0.00094 -0.00271 -0.00364 3.11417 D23 -0.02437 -0.00040 -0.00122 -0.00487 -0.00608 -0.03045 D24 -0.00817 -0.00004 -0.00004 0.00149 0.00144 -0.00673 D25 3.13283 -0.00015 -0.00032 -0.00066 -0.00099 3.13184 D26 2.53352 0.01797 0.09216 0.43001 0.52427 3.05779 D27 -0.46751 0.01025 0.02999 0.27702 0.30963 -0.15788 D28 -0.16477 0.00893 0.06257 0.23673 0.29668 0.13191 D29 3.11739 0.00121 0.00040 0.08374 0.08204 -3.08376 Item Value Threshold Converged? Maximum Force 0.065818 0.000450 NO RMS Force 0.009210 0.000300 NO Maximum Displacement 0.637826 0.001800 NO RMS Displacement 0.114911 0.001200 NO Predicted change in Energy=-2.395004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066232 0.540118 0.044205 2 1 0 0.742171 -0.110039 0.585352 3 6 0 0.050934 0.144851 -1.450957 4 1 0 1.054144 0.241220 -1.850285 5 1 0 -0.243184 -0.894190 -1.538300 6 6 0 -0.908249 1.013313 -2.240940 7 1 0 -0.519938 1.939761 -2.622868 8 6 0 -2.168467 0.700121 -2.454174 9 1 0 -2.826286 1.350741 -2.997342 10 1 0 -2.588908 -0.221426 -2.095129 11 1 0 -0.929847 0.411793 0.451261 12 6 0 0.566843 1.966148 0.240914 13 1 0 1.029622 2.416790 -0.625771 14 6 0 0.685144 2.581340 1.380718 15 1 0 1.115118 3.559869 1.458276 16 1 0 0.293916 2.162422 2.295213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082792 0.000000 3 C 1.546603 2.165487 0.000000 4 H 2.157407 2.480532 1.084058 0.000000 5 H 2.158078 2.468950 1.083392 1.752013 0.000000 6 C 2.528916 3.460309 1.516025 2.144697 2.138827 7 H 3.068530 4.010896 2.218327 2.441242 3.046992 8 C 3.355798 4.285661 2.498101 3.310664 2.662211 9 H 4.274901 5.263408 3.481935 4.195774 3.720341 10 H 3.493776 4.277087 2.741875 3.680465 2.503016 11 H 1.083668 1.756683 2.156762 3.043425 2.476984 12 C 1.524095 2.111855 2.538841 2.754260 3.464574 13 H 2.213342 2.816791 2.607771 2.496626 3.662694 14 C 2.517122 2.807023 3.789074 4.006458 4.632684 15 H 3.495519 3.790688 4.610692 4.686548 5.537427 16 H 2.784016 2.878999 4.261857 4.631859 4.932258 6 7 8 9 10 6 C 0.000000 7 H 1.074691 0.000000 8 C 1.315944 2.069496 0.000000 9 H 2.089227 2.409651 1.072877 0.000000 10 H 2.090564 3.038071 1.074678 1.828127 0.000000 11 H 2.758667 3.457309 3.171572 4.046106 3.104441 12 C 3.040294 3.063174 4.043296 4.730576 4.494590 13 H 2.886843 2.572371 4.064208 4.650682 4.713063 14 C 4.256057 4.229959 5.136972 5.745600 5.536824 15 H 4.925765 4.685499 5.853833 6.345664 6.375319 16 H 4.831391 4.989936 5.546019 6.197227 5.767885 11 12 13 14 15 11 H 0.000000 12 C 2.168028 0.000000 13 H 3.003253 1.080918 0.000000 14 C 2.859898 1.300619 2.042483 0.000000 15 H 3.886688 2.079068 2.378485 1.071640 0.000000 16 H 2.821781 2.081624 3.022931 1.079284 1.824197 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.9954371 1.7591896 1.6278335 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0967173311 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.685223444 A.U. after 13 cycles Convg = 0.7349D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273024 0.007312202 -0.000938929 2 1 -0.000543964 -0.004403978 -0.000122957 3 6 -0.002529890 0.000237914 0.000601494 4 1 0.000617634 -0.000601382 -0.000617233 5 1 0.000113508 -0.000550473 -0.000409193 6 6 0.000165636 -0.002605553 0.000333803 7 1 0.000066667 0.000700392 0.000930137 8 6 0.000776113 0.000458547 -0.000983567 9 1 -0.000831749 -0.000294428 0.000068833 10 1 -0.000688081 -0.000072981 -0.000343805 11 1 0.000353073 0.001361477 0.000749913 12 6 0.016180422 -0.012795519 -0.019842979 13 1 -0.006703814 0.000372441 -0.000195870 14 6 -0.011579839 0.009475019 0.021950491 15 1 0.002062811 0.000420465 0.000117418 16 1 0.002268450 0.000985856 -0.001297559 ------------------------------------------------------------------- Cartesian Forces: Max 0.021950491 RMS 0.005914105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022689759 RMS 0.003204227 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.70D-02 DEPred=-2.40D-02 R= 7.11D-01 SS= 1.41D+00 RLast= 7.72D-01 DXNew= 1.4270D+00 2.3147D+00 Trust test= 7.11D-01 RLast= 7.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00243 0.00296 Eigenvalues --- 0.01246 0.02647 0.02681 0.02719 0.04100 Eigenvalues --- 0.04176 0.05329 0.05377 0.08962 0.09055 Eigenvalues --- 0.12177 0.12624 0.13005 0.15824 0.15935 Eigenvalues --- 0.15999 0.16000 0.16158 0.19925 0.21852 Eigenvalues --- 0.21963 0.22030 0.27155 0.28441 0.28521 Eigenvalues --- 0.36515 0.37104 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37241 Eigenvalues --- 0.50812 0.63578 RFO step: Lambda=-8.34383399D-03 EMin= 2.35268942D-03 Quartic linear search produced a step of -0.00384. Iteration 1 RMS(Cart)= 0.04719972 RMS(Int)= 0.03361940 Iteration 2 RMS(Cart)= 0.02443987 RMS(Int)= 0.00609071 Iteration 3 RMS(Cart)= 0.00115334 RMS(Int)= 0.00601384 Iteration 4 RMS(Cart)= 0.00000312 RMS(Int)= 0.00601384 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00601384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04618 0.00224 -0.00002 0.00609 0.00608 2.05226 R2 2.92266 0.00113 0.00000 0.00227 0.00227 2.92493 R3 2.04784 -0.00020 0.00001 -0.00264 -0.00263 2.04520 R4 2.88012 -0.00062 0.00009 -0.01791 -0.01782 2.86231 R5 2.04857 0.00075 0.00000 0.00033 0.00033 2.04890 R6 2.04731 0.00053 0.00000 0.00005 0.00005 2.04737 R7 2.86487 -0.00072 0.00000 -0.00181 -0.00181 2.86306 R8 2.03087 0.00030 0.00000 0.00086 0.00086 2.03173 R9 2.48677 0.00089 0.00007 0.00404 0.00411 2.49088 R10 2.02744 0.00030 0.00000 0.00052 0.00052 2.02796 R11 2.03085 0.00022 0.00000 0.00037 0.00037 2.03122 R12 2.04264 -0.00256 0.00005 -0.01113 -0.01108 2.03156 R13 2.45781 0.02269 0.00054 0.03619 0.03673 2.49454 R14 2.02511 0.00122 0.00002 -0.00131 -0.00130 2.02381 R15 2.03955 -0.00230 0.00005 -0.01088 -0.01082 2.02873 A1 1.91332 -0.00277 0.00005 -0.01220 -0.01273 1.90059 A2 1.89122 0.00021 0.00002 -0.01082 -0.01076 1.88045 A3 1.86739 0.00155 -0.00004 0.02826 0.02816 1.89555 A4 1.90052 -0.00054 -0.00004 -0.00559 -0.00556 1.89496 A5 1.94674 0.00438 -0.00003 0.02477 0.02460 1.97134 A6 1.94361 -0.00294 0.00006 -0.02504 -0.02481 1.91880 A7 1.90100 -0.00059 -0.00001 -0.00171 -0.00172 1.89928 A8 1.90258 0.00052 0.00000 0.00521 0.00522 1.90780 A9 1.94294 0.00101 0.00000 0.00517 0.00516 1.94810 A10 1.88262 -0.00023 0.00002 -0.00774 -0.00771 1.87491 A11 1.92052 0.00011 0.00000 0.00217 0.00217 1.92269 A12 1.91307 -0.00087 -0.00002 -0.00348 -0.00352 1.90955 A13 2.03803 -0.00101 -0.00002 -0.00382 -0.00385 2.03418 A14 2.15796 0.00143 0.00001 0.00557 0.00558 2.16354 A15 2.08703 -0.00042 0.00001 -0.00184 -0.00183 2.08519 A16 2.12337 0.00062 0.00000 0.00364 0.00365 2.12701 A17 2.12305 0.00043 0.00000 0.00318 0.00317 2.12622 A18 2.03676 -0.00105 0.00000 -0.00682 -0.00682 2.02994 A19 2.01222 0.00077 -0.00011 0.02618 0.00209 2.01431 A20 2.19635 -0.00368 0.00017 -0.01813 -0.04221 2.15414 A21 2.05616 0.00370 -0.00029 0.06554 0.03997 2.09613 A22 2.13155 -0.00080 0.00032 -0.02208 -0.03567 2.09588 A23 2.12467 0.00138 -0.00016 0.02881 0.01476 2.13943 A24 2.02477 -0.00042 -0.00018 0.01253 -0.00195 2.02282 D1 -1.04251 -0.00158 0.00005 -0.04748 -0.04734 -1.08985 D2 1.00753 -0.00189 0.00007 -0.05478 -0.05462 0.95291 D3 3.11998 -0.00198 0.00005 -0.05237 -0.05222 3.06776 D4 -3.10879 0.00010 0.00003 -0.02399 -0.02400 -3.13279 D5 -1.05875 -0.00021 0.00005 -0.03129 -0.03129 -1.09004 D6 1.05370 -0.00030 0.00003 -0.02888 -0.02889 1.02481 D7 1.02249 0.00127 0.00001 -0.00495 -0.00499 1.01750 D8 3.07253 0.00096 0.00003 -0.01225 -0.01228 3.06026 D9 -1.09821 0.00087 0.00001 -0.00984 -0.00987 -1.10808 D10 1.87491 0.00208 -0.00037 0.16276 0.16000 2.03490 D11 -1.05573 -0.00285 0.00053 -0.26100 -0.25743 -1.31316 D12 -0.21741 0.00195 -0.00038 0.14548 0.14209 -0.07531 D13 3.13514 -0.00299 0.00052 -0.27827 -0.27534 2.85981 D14 -2.34461 0.00163 -0.00034 0.15291 0.14983 -2.19478 D15 1.00794 -0.00330 0.00055 -0.27084 -0.26760 0.74034 D16 1.51774 -0.00095 0.00010 -0.06686 -0.06675 1.45099 D17 -1.60369 -0.00086 0.00008 -0.06136 -0.06127 -1.66497 D18 -0.59155 -0.00095 0.00011 -0.06957 -0.06947 -0.66102 D19 2.57020 -0.00086 0.00009 -0.06407 -0.06399 2.50621 D20 -2.65914 -0.00022 0.00009 -0.05931 -0.05922 -2.71837 D21 0.50260 -0.00012 0.00007 -0.05381 -0.05374 0.44886 D22 3.11417 -0.00017 0.00001 -0.00686 -0.00685 3.10733 D23 -0.03045 -0.00018 0.00002 -0.00746 -0.00744 -0.03789 D24 -0.00673 -0.00007 -0.00001 -0.00119 -0.00120 -0.00792 D25 3.13184 -0.00008 0.00000 -0.00180 -0.00179 3.13004 D26 3.05779 0.00087 -0.00201 0.03200 0.03319 3.09098 D27 -0.15788 0.00350 -0.00119 0.35662 0.35578 0.19790 D28 0.13191 -0.00383 -0.00114 -0.39674 -0.39823 -0.26632 D29 -3.08376 -0.00120 -0.00032 -0.07213 -0.07564 3.12378 Item Value Threshold Converged? Maximum Force 0.022690 0.000450 NO RMS Force 0.003204 0.000300 NO Maximum Displacement 0.244903 0.001800 NO RMS Displacement 0.062039 0.001200 NO Predicted change in Energy=-6.854667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134178 0.538597 0.040328 2 1 0 0.769608 -0.169083 0.564570 3 6 0 0.048789 0.127529 -1.449448 4 1 0 1.040586 0.180446 -1.884302 5 1 0 -0.281273 -0.902068 -1.518634 6 6 0 -0.907132 1.015522 -2.219588 7 1 0 -0.514166 1.951674 -2.573334 8 6 0 -2.170647 0.715694 -2.445575 9 1 0 -2.826731 1.384282 -2.969212 10 1 0 -2.599915 -0.213784 -2.118231 11 1 0 -0.856046 0.475785 0.472563 12 6 0 0.696440 1.931155 0.237464 13 1 0 1.029345 2.425199 -0.657432 14 6 0 0.580499 2.609355 1.364027 15 1 0 1.038937 3.572408 1.460502 16 1 0 0.236773 2.160121 2.276477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086007 0.000000 3 C 1.547805 2.159590 0.000000 4 H 2.157324 2.488488 1.084232 0.000000 5 H 2.162979 2.445681 1.083420 1.747243 0.000000 6 C 2.533575 3.459232 1.515068 2.145548 2.135460 7 H 3.041112 3.999016 2.215297 2.455457 3.051308 8 C 3.394598 4.299872 2.502818 3.303564 2.654451 9 H 4.305751 5.275814 3.486792 4.193136 3.716306 10 H 3.563807 4.307332 2.753070 3.669249 2.491858 11 H 1.082274 1.751306 2.152704 3.039614 2.488716 12 C 1.514668 2.126817 2.553075 2.772239 3.473752 13 H 2.201694 2.879418 2.620699 2.558174 3.678327 14 C 2.497884 2.897346 3.789171 4.082024 4.624119 15 H 3.469797 3.856681 4.616860 4.763730 5.535264 16 H 2.764096 2.939341 4.248445 4.677318 4.903900 6 7 8 9 10 6 C 0.000000 7 H 1.075146 0.000000 8 C 1.318119 2.070724 0.000000 9 H 2.093509 2.413837 1.073150 0.000000 10 H 2.094512 3.040835 1.074874 1.824672 0.000000 11 H 2.746198 3.401855 3.209557 4.068756 3.198249 12 C 3.073586 3.060486 4.110503 4.795266 4.584323 13 H 2.859627 2.505461 4.044726 4.614885 4.719078 14 C 4.194717 4.139281 5.066342 5.646856 5.496478 15 H 4.885480 4.616355 5.806865 6.273249 6.354827 16 H 4.778412 4.912028 5.493615 6.124070 5.744186 11 12 13 14 15 11 H 0.000000 12 C 2.140931 0.000000 13 H 2.937993 1.075055 0.000000 14 C 2.722222 1.320054 2.078863 0.000000 15 H 3.762454 2.075292 2.408698 1.070954 0.000000 16 H 2.699138 2.102687 3.050616 1.073557 1.817646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6915788 1.7796297 1.6304833 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8666168562 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.684408965 A.U. after 13 cycles Convg = 0.1704D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004864246 -0.004854086 -0.000131465 2 1 -0.000345440 -0.001937033 -0.000503123 3 6 -0.001293054 0.000832499 -0.000610353 4 1 0.000721707 0.000089485 -0.001021420 5 1 -0.000328958 -0.000468582 0.000833529 6 6 -0.002216361 -0.001755860 0.000166609 7 1 -0.000247310 0.000613060 0.000737453 8 6 0.002781048 0.000366990 -0.000417456 9 1 -0.000042594 0.000019013 -0.000133252 10 1 -0.000036637 -0.000040596 0.000097775 11 1 -0.000463010 0.000164876 0.000863284 12 6 -0.026146175 0.007720254 -0.000763515 13 1 0.009280783 -0.000162123 0.002914559 14 6 0.025461413 -0.006683044 -0.001140380 15 1 -0.006006117 0.005870542 0.000198035 16 1 -0.005983539 0.000224603 -0.001090280 ------------------------------------------------------------------- Cartesian Forces: Max 0.026146175 RMS 0.005977545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009681995 RMS 0.002287509 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 8.14D-04 DEPred=-6.85D-03 R=-1.19D-01 Trust test=-1.19D-01 RLast= 7.86D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00237 0.00237 0.00375 0.01246 Eigenvalues --- 0.02200 0.02681 0.02683 0.02985 0.04049 Eigenvalues --- 0.04138 0.05161 0.05344 0.09017 0.09174 Eigenvalues --- 0.11430 0.12637 0.12970 0.15802 0.15962 Eigenvalues --- 0.15996 0.16000 0.16145 0.18959 0.21217 Eigenvalues --- 0.21948 0.21994 0.27170 0.28337 0.28513 Eigenvalues --- 0.35979 0.36602 0.37106 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.46882 0.56973 RFO step: Lambda=-2.92494894D-03 EMin= 2.20299787D-03 Quartic linear search produced a step of -0.54343. Iteration 1 RMS(Cart)= 0.08942809 RMS(Int)= 0.01809119 Iteration 2 RMS(Cart)= 0.01439385 RMS(Int)= 0.00401295 Iteration 3 RMS(Cart)= 0.00069134 RMS(Int)= 0.00396025 Iteration 4 RMS(Cart)= 0.00000490 RMS(Int)= 0.00396025 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00396025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05226 0.00082 -0.00330 0.00855 0.00525 2.05750 R2 2.92493 0.00046 -0.00123 0.00544 0.00420 2.92913 R3 2.04520 0.00076 0.00143 0.00039 0.00183 2.04703 R4 2.86231 0.00516 0.00968 0.00522 0.01490 2.87720 R5 2.04890 0.00107 -0.00018 0.00374 0.00357 2.05247 R6 2.04737 0.00049 -0.00003 0.00224 0.00221 2.04958 R7 2.86306 -0.00085 0.00098 -0.00442 -0.00344 2.85962 R8 2.03173 0.00020 -0.00047 0.00092 0.00045 2.03218 R9 2.49088 -0.00259 -0.00223 -0.00606 -0.00829 2.48259 R10 2.02796 0.00010 -0.00028 0.00095 0.00067 2.02863 R11 2.03122 0.00008 -0.00020 0.00051 0.00031 2.03153 R12 2.03156 0.00037 0.00602 -0.01057 -0.00455 2.02701 R13 2.49454 -0.00322 -0.01996 0.03573 0.01577 2.51031 R14 2.02381 0.00273 0.00070 0.00718 0.00788 2.03169 R15 2.02873 0.00090 0.00588 -0.00892 -0.00304 2.02569 A1 1.90059 -0.00103 0.00692 -0.01773 -0.01090 1.88968 A2 1.88045 -0.00013 0.00585 -0.01406 -0.00824 1.87221 A3 1.89555 0.00108 -0.01530 0.04370 0.02840 1.92395 A4 1.89496 0.00015 0.00302 -0.01191 -0.00894 1.88602 A5 1.97134 0.00036 -0.01337 0.02830 0.01490 1.98625 A6 1.91880 -0.00046 0.01348 -0.03024 -0.01673 1.90206 A7 1.89928 0.00000 0.00094 -0.00225 -0.00132 1.89796 A8 1.90780 -0.00050 -0.00283 0.00537 0.00255 1.91034 A9 1.94810 0.00067 -0.00280 0.00813 0.00533 1.95343 A10 1.87491 0.00023 0.00419 -0.00596 -0.00178 1.87313 A11 1.92269 -0.00033 -0.00118 0.00136 0.00018 1.92286 A12 1.90955 -0.00009 0.00191 -0.00710 -0.00519 1.90436 A13 2.03418 -0.00008 0.00209 -0.00366 -0.00156 2.03261 A14 2.16354 0.00028 -0.00303 0.00673 0.00370 2.16724 A15 2.08519 -0.00020 0.00100 -0.00314 -0.00214 2.08305 A16 2.12701 0.00002 -0.00198 0.00353 0.00155 2.12856 A17 2.12622 -0.00003 -0.00172 0.00198 0.00026 2.12648 A18 2.02994 0.00001 0.00371 -0.00551 -0.00180 2.02814 A19 2.01431 0.00158 -0.00114 0.01526 0.02343 2.03774 A20 2.15414 0.00414 0.02294 -0.02661 0.00565 2.15979 A21 2.09613 -0.00467 -0.02172 0.00141 -0.01097 2.08516 A22 2.09588 0.00508 0.01938 0.01085 0.01398 2.10986 A23 2.13943 -0.00226 -0.00802 0.01594 -0.00832 2.13111 A24 2.02282 -0.00042 0.00106 0.02300 0.00760 2.03042 D1 -1.08985 -0.00074 0.02573 -0.08942 -0.06366 -1.15351 D2 0.95291 -0.00075 0.02968 -0.09483 -0.06512 0.88779 D3 3.06776 -0.00077 0.02838 -0.09485 -0.06645 3.00131 D4 -3.13279 -0.00010 0.01304 -0.05624 -0.04322 3.10717 D5 -1.09004 -0.00011 0.01700 -0.06165 -0.04467 -1.13471 D6 1.02481 -0.00012 0.01570 -0.06167 -0.04600 0.97881 D7 1.01750 0.00014 0.00271 -0.02806 -0.02535 0.99215 D8 3.06026 0.00014 0.00667 -0.03347 -0.02680 3.03345 D9 -1.10808 0.00012 0.00536 -0.03349 -0.02813 -1.13621 D10 2.03490 -0.00329 -0.08695 -0.08183 -0.16830 1.86660 D11 -1.31316 0.00191 0.13990 -0.13568 0.00384 -1.30932 D12 -0.07531 -0.00297 -0.07722 -0.10808 -0.18489 -0.26020 D13 2.85981 0.00223 0.14962 -0.16193 -0.01275 2.84706 D14 -2.19478 -0.00308 -0.08142 -0.09044 -0.17147 -2.36625 D15 0.74034 0.00212 0.14542 -0.14429 0.00068 0.74102 D16 1.45099 -0.00040 0.03628 -0.13979 -0.10351 1.34748 D17 -1.66497 -0.00046 0.03330 -0.13650 -0.10320 -1.76816 D18 -0.66102 -0.00062 0.03775 -0.14328 -0.10553 -0.76654 D19 2.50621 -0.00069 0.03477 -0.13999 -0.10521 2.40100 D20 -2.71837 -0.00065 0.03218 -0.13254 -0.10036 -2.81873 D21 0.44886 -0.00072 0.02920 -0.12925 -0.10005 0.34882 D22 3.10733 0.00012 0.00372 -0.00426 -0.00053 3.10679 D23 -0.03789 0.00010 0.00404 -0.00480 -0.00076 -0.03865 D24 -0.00792 0.00005 0.00065 -0.00087 -0.00022 -0.00815 D25 3.13004 0.00003 0.00097 -0.00142 -0.00045 3.12960 D26 3.09098 0.00348 -0.01804 0.10060 0.08095 -3.11126 D27 0.19790 -0.00823 -0.19334 -0.14539 -0.33808 -0.14018 D28 -0.26632 0.00968 0.21641 0.04568 0.26144 -0.00488 D29 3.12378 -0.00203 0.04111 -0.20031 -0.15759 2.96620 Item Value Threshold Converged? Maximum Force 0.009682 0.000450 NO RMS Force 0.002288 0.000300 NO Maximum Displacement 0.405005 0.001800 NO RMS Displacement 0.097369 0.001200 NO Predicted change in Energy=-3.949850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159585 0.542876 0.037770 2 1 0 0.765294 -0.209643 0.540047 3 6 0 0.025375 0.142493 -1.453628 4 1 0 1.003910 0.203858 -1.920917 5 1 0 -0.301302 -0.889426 -1.522636 6 6 0 -0.960254 1.024437 -2.188902 7 1 0 -0.613821 2.004727 -2.463616 8 6 0 -2.193368 0.673507 -2.475555 9 1 0 -2.873081 1.340055 -2.971656 10 1 0 -2.577823 -0.299762 -2.229277 11 1 0 -0.827020 0.511830 0.483925 12 6 0 0.756174 1.927343 0.251067 13 1 0 1.243665 2.378089 -0.591403 14 6 0 0.668724 2.600684 1.392823 15 1 0 1.083636 3.588295 1.484283 16 1 0 0.059553 2.263470 2.207849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088784 0.000000 3 C 1.550028 2.155510 0.000000 4 H 2.159692 2.506844 1.086119 0.000000 5 H 2.167665 2.419585 1.084590 1.748564 0.000000 6 C 2.538505 3.456535 1.513248 2.145486 2.130962 7 H 2.998682 3.978365 2.212818 2.480868 3.059286 8 C 3.445324 4.315958 2.499827 3.278839 2.632628 9 H 4.346171 5.288799 3.484195 4.174453 3.699228 10 H 3.652800 4.342086 2.752065 3.630087 2.455523 11 H 1.083240 1.749039 2.148744 3.038160 2.503234 12 C 1.522551 2.156456 2.574052 2.783754 3.492630 13 H 2.222407 2.864503 2.688038 2.559760 3.732394 14 C 2.515942 2.938451 3.815611 4.103413 4.649915 15 H 3.495832 3.926481 4.650246 4.801682 5.568626 16 H 2.771226 3.065277 4.231564 4.709620 4.897702 6 7 8 9 10 6 C 0.000000 7 H 1.075384 0.000000 8 C 1.313732 2.065734 0.000000 9 H 2.090747 2.409180 1.073504 0.000000 10 H 2.090852 3.036921 1.075040 1.824089 0.000000 11 H 2.724797 3.310920 3.263674 4.100409 3.329483 12 C 3.116859 3.041772 4.207894 4.889002 4.714620 13 H 3.040006 2.663613 4.274205 4.867311 4.945431 14 C 4.238735 4.107579 5.183621 5.760403 5.663238 15 H 4.923732 4.579842 5.908897 6.369112 6.504906 16 H 4.680452 4.726835 5.434879 6.023314 5.763159 11 12 13 14 15 11 H 0.000000 12 C 2.136447 0.000000 13 H 2.987807 1.072648 0.000000 14 C 2.725190 1.328399 2.077801 0.000000 15 H 3.757122 2.094472 2.408045 1.075124 0.000000 16 H 2.612694 2.104106 3.041558 1.071947 1.824132 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.9426030 1.7244665 1.5876492 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8788424178 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.686960044 A.U. after 12 cycles Convg = 0.2579D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002307010 -0.000872598 -0.000406744 2 1 0.001093004 0.003146990 -0.000580118 3 6 0.000290667 0.001822620 -0.001577613 4 1 -0.000187082 0.000129435 -0.000701419 5 1 0.000184210 0.000169380 0.001697076 6 6 0.003572444 0.001045409 0.001378917 7 1 0.000295241 0.000641489 0.001126709 8 6 -0.003109956 -0.001521149 -0.001360134 9 1 0.000214924 -0.000081289 -0.000151677 10 1 -0.000125344 0.000076294 0.000183081 11 1 -0.000462834 -0.000883330 0.001293680 12 6 -0.005049189 0.002589617 0.014743653 13 1 0.006337302 -0.001531906 -0.000253732 14 6 -0.007136150 0.001838719 -0.021169421 15 1 0.001568617 -0.002018186 0.001589549 16 1 0.004821155 -0.004551496 0.004188192 ------------------------------------------------------------------- Cartesian Forces: Max 0.021169421 RMS 0.004393139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015578024 RMS 0.002555503 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 DE= -1.74D-03 DEPred=-3.95D-03 R= 4.40D-01 Trust test= 4.40D-01 RLast= 7.40D-01 DXMaxT set to 7.14D-01 ITU= 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00237 0.00237 0.00614 0.01246 Eigenvalues --- 0.01842 0.02676 0.02682 0.03069 0.03955 Eigenvalues --- 0.04020 0.05274 0.05333 0.09096 0.09401 Eigenvalues --- 0.11585 0.12742 0.13293 0.15825 0.16000 Eigenvalues --- 0.16004 0.16013 0.16359 0.19258 0.21447 Eigenvalues --- 0.21955 0.22169 0.27461 0.28321 0.28549 Eigenvalues --- 0.36594 0.36807 0.37123 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37279 Eigenvalues --- 0.50842 0.58151 RFO step: Lambda=-5.06337970D-03 EMin= 1.46734383D-03 Quartic linear search produced a step of -0.32254. Iteration 1 RMS(Cart)= 0.04475592 RMS(Int)= 0.04466142 Iteration 2 RMS(Cart)= 0.03731827 RMS(Int)= 0.01266854 Iteration 3 RMS(Cart)= 0.01132042 RMS(Int)= 0.00724441 Iteration 4 RMS(Cart)= 0.00038408 RMS(Int)= 0.00723351 Iteration 5 RMS(Cart)= 0.00000821 RMS(Int)= 0.00723351 Iteration 6 RMS(Cart)= 0.00000025 RMS(Int)= 0.00723351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05750 -0.00183 -0.00365 0.00726 0.00361 2.06111 R2 2.92913 -0.00126 -0.00209 0.00347 0.00138 2.93051 R3 2.04703 0.00098 0.00026 0.00139 0.00165 2.04867 R4 2.87720 -0.00325 0.00094 -0.00914 -0.00820 2.86900 R5 2.05247 0.00014 -0.00126 0.00435 0.00309 2.05556 R6 2.04958 -0.00032 -0.00073 0.00224 0.00151 2.05108 R7 2.85962 -0.00103 0.00169 -0.00817 -0.00648 2.85315 R8 2.03218 0.00039 -0.00042 0.00240 0.00198 2.03416 R9 2.48259 0.00353 0.00135 0.00574 0.00708 2.48968 R10 2.02863 -0.00012 -0.00038 0.00116 0.00078 2.02941 R11 2.03153 0.00002 -0.00022 0.00124 0.00102 2.03255 R12 2.02701 0.00244 0.00504 -0.00587 -0.00083 2.02618 R13 2.51031 -0.01558 -0.01693 0.05086 0.03393 2.54424 R14 2.03169 -0.00111 -0.00212 0.00418 0.00205 2.03374 R15 2.02569 0.00188 0.00447 -0.00546 -0.00099 2.02470 A1 1.88968 0.00261 0.00762 -0.01342 -0.00526 1.88442 A2 1.87221 -0.00039 0.00613 -0.01260 -0.00649 1.86573 A3 1.92395 -0.00117 -0.01824 0.02816 0.00995 1.93390 A4 1.88602 0.00104 0.00468 -0.00559 -0.00093 1.88509 A5 1.98625 -0.00391 -0.01274 0.02384 0.01124 1.99749 A6 1.90206 0.00203 0.01340 -0.02299 -0.00978 1.89228 A7 1.89796 0.00073 0.00098 -0.00197 -0.00099 1.89697 A8 1.91034 -0.00079 -0.00250 0.00174 -0.00078 1.90957 A9 1.95343 -0.00109 -0.00338 0.00705 0.00367 1.95710 A10 1.87313 0.00010 0.00306 -0.00620 -0.00314 1.86999 A11 1.92286 -0.00026 -0.00076 0.00052 -0.00023 1.92264 A12 1.90436 0.00135 0.00281 -0.00168 0.00115 1.90551 A13 2.03261 -0.00066 0.00175 -0.01161 -0.00987 2.02275 A14 2.16724 0.00010 -0.00299 0.01221 0.00922 2.17646 A15 2.08305 0.00056 0.00128 -0.00071 0.00058 2.08363 A16 2.12856 -0.00017 -0.00168 0.00593 0.00426 2.13282 A17 2.12648 0.00014 -0.00111 0.00545 0.00435 2.13083 A18 2.02814 0.00003 0.00278 -0.01139 -0.00861 2.01953 A19 2.03774 -0.00106 -0.00823 -0.00256 -0.00835 2.02938 A20 2.15979 0.00185 0.01179 -0.01168 0.00254 2.16234 A21 2.08516 -0.00074 -0.00935 0.01320 0.00627 2.09143 A22 2.10986 0.00171 0.00699 0.03068 0.00429 2.11415 A23 2.13111 -0.00026 -0.00208 0.02632 -0.00913 2.12198 A24 2.03042 -0.00021 -0.00182 0.00965 -0.02722 2.00320 D1 -1.15351 0.00101 0.03580 -0.05285 -0.01716 -1.17067 D2 0.88779 0.00110 0.03862 -0.06044 -0.02191 0.86587 D3 3.00131 0.00155 0.03828 -0.05675 -0.01858 2.98272 D4 3.10717 -0.00044 0.02168 -0.02809 -0.00635 3.10083 D5 -1.13471 -0.00034 0.02450 -0.03568 -0.01110 -1.14582 D6 0.97881 0.00010 0.02415 -0.03199 -0.00777 0.97103 D7 0.99215 -0.00123 0.00978 -0.01035 -0.00052 0.99163 D8 3.03345 -0.00114 0.01260 -0.01793 -0.00528 3.02818 D9 -1.13621 -0.00069 0.01226 -0.01424 -0.00195 -1.13816 D10 1.86660 -0.00170 0.00268 -0.09316 -0.09066 1.77594 D11 -1.30932 0.00004 0.08179 -0.12849 -0.04711 -1.35644 D12 -0.26020 -0.00145 0.01380 -0.11364 -0.09948 -0.35968 D13 2.84706 0.00029 0.09292 -0.14898 -0.05593 2.79113 D14 -2.36625 -0.00165 0.00698 -0.10579 -0.09864 -2.46489 D15 0.74102 0.00009 0.08609 -0.14113 -0.05509 0.68592 D16 1.34748 -0.00028 0.05492 -0.11921 -0.06430 1.28318 D17 -1.76816 -0.00027 0.05305 -0.11446 -0.06143 -1.82959 D18 -0.76654 -0.00029 0.05644 -0.12180 -0.06536 -0.83190 D19 2.40100 -0.00028 0.05457 -0.11706 -0.06249 2.33851 D20 -2.81873 -0.00106 0.05147 -0.11358 -0.06209 -2.88082 D21 0.34882 -0.00105 0.04960 -0.10883 -0.05922 0.28959 D22 3.10679 0.00019 0.00238 -0.00302 -0.00065 3.10614 D23 -0.03865 0.00018 0.00264 -0.00357 -0.00093 -0.03957 D24 -0.00815 0.00021 0.00046 0.00199 0.00245 -0.00570 D25 3.12960 0.00021 0.00072 0.00145 0.00217 3.13177 D26 -3.11126 -0.00320 -0.03681 -0.03607 -0.06849 3.10343 D27 -0.14018 0.00566 -0.00571 0.44270 0.43225 0.29207 D28 -0.00488 -0.00142 0.04412 -0.07261 -0.02375 -0.02863 D29 2.96620 0.00744 0.07523 0.40615 0.47699 -2.84000 Item Value Threshold Converged? Maximum Force 0.015578 0.000450 NO RMS Force 0.002556 0.000300 NO Maximum Displacement 0.429170 0.001800 NO RMS Displacement 0.076407 0.001200 NO Predicted change in Energy=-4.318907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143206 0.566618 0.041106 2 1 0 0.736711 -0.193911 0.549987 3 6 0 0.002634 0.148300 -1.445535 4 1 0 0.981325 0.203187 -1.917094 5 1 0 -0.321195 -0.886217 -1.500081 6 6 0 -0.983070 1.016465 -2.190007 7 1 0 -0.650118 2.013610 -2.421411 8 6 0 -2.199716 0.645265 -2.533138 9 1 0 -2.879946 1.307568 -3.035075 10 1 0 -2.573886 -0.342745 -2.331397 11 1 0 -0.843781 0.548158 0.489227 12 6 0 0.739979 1.946631 0.251793 13 1 0 1.307762 2.347893 -0.564444 14 6 0 0.600529 2.659868 1.385159 15 1 0 1.072150 3.620435 1.499668 16 1 0 0.286660 2.201707 2.301416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090694 0.000000 3 C 1.550758 2.153622 0.000000 4 H 2.160803 2.510779 1.087757 0.000000 5 H 2.168330 2.408575 1.085387 1.748502 0.000000 6 C 2.539434 3.454016 1.509822 2.143536 2.129383 7 H 2.964310 3.952929 2.204042 2.488689 3.060398 8 C 3.481695 4.339641 2.506033 3.270163 2.634670 9 H 4.376225 5.309173 3.489958 4.168807 3.703526 10 H 3.719986 4.391421 2.768453 3.620664 2.461923 11 H 1.084111 1.747088 2.149328 3.039802 2.507564 12 C 1.518211 2.161215 2.580425 2.793191 3.495737 13 H 2.212651 2.833518 2.705160 2.556558 3.740105 14 C 2.529293 2.976594 3.831225 4.133420 4.663572 15 H 3.509436 3.945079 4.676945 4.833229 5.590154 16 H 2.793403 3.001505 4.282149 4.719372 4.935194 6 7 8 9 10 6 C 0.000000 7 H 1.076431 0.000000 8 C 1.317481 2.070291 0.000000 9 H 2.096907 2.418101 1.073917 0.000000 10 H 2.097174 3.043254 1.075577 1.819992 0.000000 11 H 2.723418 3.264486 3.314013 4.140456 3.426790 12 C 3.129935 3.013780 4.253375 4.931101 4.784957 13 H 3.108548 2.719074 4.367734 4.972242 5.042703 14 C 4.241506 4.058539 5.220446 5.786267 5.736322 15 H 4.961683 4.574161 5.985004 6.444556 6.608891 16 H 4.815589 4.818509 5.654865 6.269371 6.009985 11 12 13 14 15 11 H 0.000000 12 C 2.126123 0.000000 13 H 2.996399 1.072209 0.000000 14 C 2.710728 1.346355 2.097250 0.000000 15 H 3.759078 2.114037 2.436275 1.076210 0.000000 16 H 2.701139 2.114596 3.045845 1.071426 1.809029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 8.0472755 1.6993724 1.5631268 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1805436115 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.683061445 A.U. after 11 cycles Convg = 0.8827D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002684104 -0.005744470 0.004300009 2 1 0.001331468 0.003689058 -0.000917240 3 6 0.001877366 0.000618400 -0.001810818 4 1 -0.000965757 0.000350375 -0.000442748 5 1 0.000278461 0.000685019 0.002065398 6 6 -0.001152280 0.002487281 -0.000286535 7 1 -0.000612033 0.000113507 0.000861332 8 6 0.000728789 -0.001242321 -0.000215196 9 1 0.001189374 0.000464517 -0.000023771 10 1 0.000798079 0.000184789 0.000614808 11 1 0.000351110 -0.001125845 0.000396287 12 6 -0.008668361 0.015444735 0.028118511 13 1 -0.002930882 0.004760959 -0.003486555 14 6 0.029827316 -0.022564662 -0.025011270 15 1 -0.003153738 0.000059202 -0.002896692 16 1 -0.016214811 0.001819458 -0.001265518 ------------------------------------------------------------------- Cartesian Forces: Max 0.029827316 RMS 0.008613886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036600098 RMS 0.005277784 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 3.90D-03 DEPred=-4.32D-03 R=-9.03D-01 Trust test=-9.03D-01 RLast= 6.95D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00236 0.00237 0.01252 0.01832 Eigenvalues --- 0.02425 0.02681 0.02682 0.03712 0.03986 Eigenvalues --- 0.04669 0.05232 0.05332 0.09110 0.09356 Eigenvalues --- 0.11545 0.12650 0.12996 0.15823 0.15977 Eigenvalues --- 0.16000 0.16042 0.16115 0.19048 0.21333 Eigenvalues --- 0.21908 0.21970 0.26809 0.28335 0.28505 Eigenvalues --- 0.36061 0.36603 0.37095 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37237 Eigenvalues --- 0.47256 0.58196 RFO step: Lambda=-3.00909677D-03 EMin= 1.85108541D-03 Quartic linear search produced a step of -0.69558. Iteration 1 RMS(Cart)= 0.07043361 RMS(Int)= 0.02155943 Iteration 2 RMS(Cart)= 0.02339622 RMS(Int)= 0.00313646 Iteration 3 RMS(Cart)= 0.00118045 RMS(Int)= 0.00284898 Iteration 4 RMS(Cart)= 0.00000196 RMS(Int)= 0.00284898 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00284898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06111 -0.00228 -0.00251 -0.00872 -0.01123 2.04988 R2 2.93051 -0.00191 -0.00096 -0.00816 -0.00912 2.92139 R3 2.04867 -0.00014 -0.00115 0.00139 0.00025 2.04892 R4 2.86900 -0.00152 0.00571 -0.01930 -0.01360 2.85541 R5 2.05556 -0.00066 -0.00215 -0.00175 -0.00390 2.05166 R6 2.05108 -0.00084 -0.00105 -0.00229 -0.00334 2.04775 R7 2.85315 0.00006 0.00450 -0.00168 0.00282 2.85597 R8 2.03416 -0.00027 -0.00138 0.00085 -0.00053 2.03363 R9 2.48968 -0.00244 -0.00493 0.01183 0.00691 2.49658 R10 2.02941 -0.00046 -0.00054 -0.00086 -0.00140 2.02801 R11 2.03255 -0.00033 -0.00071 -0.00007 -0.00078 2.03177 R12 2.02618 0.00288 0.00058 0.01284 0.01342 2.03960 R13 2.54424 -0.03660 -0.02360 -0.05950 -0.08311 2.46114 R14 2.03374 -0.00164 -0.00143 -0.00783 -0.00925 2.02449 R15 2.02470 0.00289 0.00069 0.01062 0.01131 2.03601 A1 1.88442 0.00364 0.00366 0.01966 0.02116 1.90558 A2 1.86573 -0.00058 0.00451 0.01392 0.01834 1.88407 A3 1.93390 -0.00057 -0.00692 -0.04637 -0.05358 1.88032 A4 1.88509 0.00148 0.00065 0.02257 0.02329 1.90838 A5 1.99749 -0.00695 -0.00782 -0.03575 -0.04405 1.95344 A6 1.89228 0.00337 0.00680 0.03066 0.03818 1.93046 A7 1.89697 0.00105 0.00069 0.00411 0.00477 1.90174 A8 1.90957 -0.00097 0.00054 -0.01188 -0.01128 1.89829 A9 1.95710 -0.00165 -0.00256 -0.01036 -0.01293 1.94417 A10 1.86999 0.00017 0.00218 0.00648 0.00867 1.87865 A11 1.92264 -0.00029 0.00016 -0.00465 -0.00452 1.91812 A12 1.90551 0.00175 -0.00080 0.01687 0.01600 1.92151 A13 2.02275 0.00100 0.00686 -0.00320 0.00366 2.02641 A14 2.17646 -0.00163 -0.00642 -0.00230 -0.00871 2.16775 A15 2.08363 0.00063 -0.00040 0.00552 0.00511 2.08874 A16 2.13282 -0.00095 -0.00296 -0.00256 -0.00553 2.12729 A17 2.13083 -0.00045 -0.00302 0.00096 -0.00207 2.12876 A18 2.01953 0.00140 0.00599 0.00161 0.00759 2.02712 A19 2.02938 0.00094 0.00581 -0.02564 -0.01964 2.00974 A20 2.16234 0.00121 -0.00177 0.01836 0.01678 2.17911 A21 2.09143 -0.00215 -0.00436 0.00704 0.00287 2.09430 A22 2.11415 -0.00058 -0.00298 -0.00191 0.00853 2.12267 A23 2.12198 0.00250 0.00635 0.00207 0.02184 2.14383 A24 2.00320 0.00246 0.01893 -0.02032 0.01206 2.01526 D1 -1.17067 0.00126 0.01193 0.04039 0.05265 -1.11802 D2 0.86587 0.00152 0.01524 0.04387 0.05940 0.92527 D3 2.98272 0.00198 0.01293 0.05017 0.06346 3.04619 D4 3.10083 -0.00069 0.00441 0.00247 0.00662 3.10744 D5 -1.14582 -0.00042 0.00772 0.00595 0.01336 -1.13245 D6 0.97103 0.00004 0.00541 0.01226 0.01743 0.98846 D7 0.99163 -0.00153 0.00036 -0.02975 -0.02944 0.96219 D8 3.02818 -0.00127 0.00367 -0.02627 -0.02269 3.00548 D9 -1.13816 -0.00081 0.00135 -0.01996 -0.01863 -1.15679 D10 1.77594 -0.00100 0.06306 -0.12432 -0.06021 1.71573 D11 -1.35644 -0.00154 0.03277 -0.09416 -0.06024 -1.41668 D12 -0.35968 -0.00024 0.06919 -0.08784 -0.01963 -0.37931 D13 2.79113 -0.00079 0.03890 -0.05768 -0.01966 2.77147 D14 -2.46489 -0.00001 0.06861 -0.11550 -0.04709 -2.51198 D15 0.68592 -0.00056 0.03832 -0.08534 -0.04712 0.63880 D16 1.28318 -0.00009 0.04472 -0.06245 -0.01766 1.26552 D17 -1.82959 -0.00014 0.04273 -0.06325 -0.02046 -1.85005 D18 -0.83190 -0.00011 0.04546 -0.05744 -0.01199 -0.84389 D19 2.33851 -0.00016 0.04347 -0.05825 -0.01479 2.32372 D20 -2.88082 -0.00119 0.04319 -0.07263 -0.02949 -2.91031 D21 0.28959 -0.00124 0.04119 -0.07343 -0.03229 0.25730 D22 3.10614 0.00028 0.00045 0.00866 0.00912 3.11526 D23 -0.03957 0.00031 0.00064 0.00876 0.00941 -0.03016 D24 -0.00570 0.00022 -0.00170 0.00797 0.00626 0.00057 D25 3.13177 0.00025 -0.00151 0.00807 0.00656 3.13833 D26 3.10343 0.00318 0.04764 -0.09394 -0.04655 3.05688 D27 0.29207 -0.01328 -0.30067 -0.01651 -0.31679 -0.02472 D28 -0.02863 0.00260 0.01652 -0.06261 -0.04647 -0.07511 D29 -2.84000 -0.01386 -0.33179 0.01483 -0.31671 3.12648 Item Value Threshold Converged? Maximum Force 0.036600 0.000450 NO RMS Force 0.005278 0.000300 NO Maximum Displacement 0.451047 0.001800 NO RMS Displacement 0.088967 0.001200 NO Predicted change in Energy=-2.554331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144904 0.531009 0.058712 2 1 0 0.794538 -0.186853 0.547926 3 6 0 0.013657 0.160804 -1.436491 4 1 0 0.986555 0.252988 -1.909464 5 1 0 -0.291893 -0.876003 -1.513355 6 6 0 -0.986160 1.050214 -2.138908 7 1 0 -0.674596 2.064861 -2.316443 8 6 0 -2.194484 0.663105 -2.507009 9 1 0 -2.884037 1.333586 -2.983118 10 1 0 -2.542634 -0.341988 -2.350285 11 1 0 -0.830114 0.474463 0.529587 12 6 0 0.748801 1.902919 0.249344 13 1 0 1.325719 2.270191 -0.585634 14 6 0 0.623809 2.628410 1.323693 15 1 0 1.137206 3.562237 1.433714 16 1 0 0.047976 2.312889 2.177904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084749 0.000000 3 C 1.545933 2.160682 0.000000 4 H 2.158561 2.503816 1.085694 0.000000 5 H 2.154500 2.429843 1.083622 1.750986 0.000000 6 C 2.525552 3.452578 1.511316 2.140051 2.140942 7 H 2.943746 3.928508 2.207588 2.491573 3.072473 8 C 3.474638 4.357672 2.504836 3.262555 2.641222 9 H 4.367075 5.320894 3.487708 4.159556 3.709676 10 H 3.713253 4.422715 2.760878 3.606036 2.459971 11 H 1.084242 1.754186 2.162358 3.049312 2.507399 12 C 1.511016 2.111489 2.533267 2.727498 3.451457 13 H 2.198696 2.757567 2.625829 2.436527 3.657304 14 C 2.495720 2.925178 3.752330 4.028339 4.600898 15 H 3.473275 3.867520 4.590227 4.706449 5.515933 16 H 2.770463 3.076181 4.206720 4.672333 4.889779 6 7 8 9 10 6 C 0.000000 7 H 1.076150 0.000000 8 C 1.321136 2.076366 0.000000 9 H 2.096408 2.420919 1.073177 0.000000 10 H 2.098933 3.046906 1.075167 1.823344 0.000000 11 H 2.734356 3.263960 3.334367 4.158820 3.448620 12 C 3.072612 2.938630 4.218714 4.895964 4.757229 13 H 3.040689 2.653134 4.320444 4.934289 4.990153 14 C 4.131865 3.905641 5.145822 5.703523 5.687508 15 H 4.856189 4.425883 5.918988 6.375397 6.565276 16 H 4.615046 4.558813 5.449663 6.015969 5.853557 11 12 13 14 15 11 H 0.000000 12 C 2.147555 0.000000 13 H 3.019267 1.079311 0.000000 14 C 2.717349 1.302377 2.065558 0.000000 15 H 3.771225 2.075314 2.404722 1.071313 0.000000 16 H 2.620649 2.092504 3.044929 1.077410 1.816895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.9943657 1.7544804 1.6067016 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9040191159 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.688659443 A.U. after 12 cycles Convg = 0.2786D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063174 0.000931596 -0.001062803 2 1 0.000058279 -0.003053070 -0.000691088 3 6 -0.002589906 -0.001606705 0.000723315 4 1 0.000464947 -0.000336896 -0.000046613 5 1 -0.000805033 -0.000095310 -0.001491825 6 6 -0.005976286 -0.003271935 -0.001755149 7 1 -0.000558585 -0.000162670 0.000624934 8 6 0.005724630 0.001804094 0.001009405 9 1 0.000101602 0.000363375 0.000038108 10 1 0.000574295 0.000177841 0.000120595 11 1 0.000695051 -0.000031133 0.000071697 12 6 -0.001006649 -0.006343499 -0.015575282 13 1 0.002084290 -0.000583769 0.003379445 14 6 0.001668974 0.009528242 0.018072228 15 1 -0.001494312 0.003333058 -0.000982898 16 1 -0.000004471 -0.000653219 -0.002434066 ------------------------------------------------------------------- Cartesian Forces: Max 0.018072228 RMS 0.004220556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018873528 RMS 0.002793789 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 DE= -1.70D-03 DEPred=-2.55D-03 R= 6.65D-01 SS= 1.41D+00 RLast= 4.51D-01 DXNew= 6.0000D-01 1.3519D+00 Trust test= 6.65D-01 RLast= 4.51D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00233 0.00238 0.01253 0.01773 Eigenvalues --- 0.02672 0.02682 0.03099 0.03997 0.04091 Eigenvalues --- 0.04897 0.05213 0.05375 0.08987 0.09196 Eigenvalues --- 0.10962 0.12706 0.13776 0.15830 0.15968 Eigenvalues --- 0.16001 0.16037 0.16369 0.19005 0.21700 Eigenvalues --- 0.21913 0.22532 0.27758 0.28424 0.28650 Eigenvalues --- 0.36571 0.37028 0.37201 0.37223 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.37598 Eigenvalues --- 0.54919 0.67794 RFO step: Lambda=-2.07586646D-03 EMin= 1.46053511D-03 Quartic linear search produced a step of -0.23508. Iteration 1 RMS(Cart)= 0.10498352 RMS(Int)= 0.00551522 Iteration 2 RMS(Cart)= 0.00830494 RMS(Int)= 0.00028277 Iteration 3 RMS(Cart)= 0.00002547 RMS(Int)= 0.00028199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04988 0.00174 0.00179 0.00040 0.00219 2.05207 R2 2.92139 0.00176 0.00182 0.00122 0.00303 2.92442 R3 2.04892 -0.00059 -0.00044 0.00044 0.00000 2.04892 R4 2.85541 0.00560 0.00512 0.00678 0.01191 2.86731 R5 2.05166 0.00041 0.00019 0.00109 0.00128 2.05294 R6 2.04775 0.00042 0.00043 0.00027 0.00070 2.04845 R7 2.85597 -0.00057 0.00086 -0.00325 -0.00240 2.85358 R8 2.03363 -0.00042 -0.00034 -0.00018 -0.00052 2.03311 R9 2.49658 -0.00687 -0.00329 -0.00543 -0.00872 2.48786 R10 2.02801 0.00014 0.00015 0.00003 0.00018 2.02819 R11 2.03177 -0.00033 -0.00006 -0.00054 -0.00060 2.03117 R12 2.03960 -0.00170 -0.00296 0.00088 -0.00208 2.03752 R13 2.46114 0.01887 0.01156 0.00795 0.01951 2.48064 R14 2.02449 0.00209 0.00169 0.00231 0.00401 2.02850 R15 2.03601 -0.00174 -0.00243 0.00037 -0.00205 2.03396 A1 1.90558 -0.00205 -0.00374 0.00007 -0.00343 1.90214 A2 1.88407 0.00041 -0.00279 -0.00011 -0.00289 1.88118 A3 1.88032 0.00078 0.01026 0.00251 0.01280 1.89312 A4 1.90838 -0.00147 -0.00526 -0.00265 -0.00791 1.90046 A5 1.95344 0.00383 0.00771 -0.00088 0.00688 1.96032 A6 1.93046 -0.00158 -0.00668 0.00115 -0.00561 1.92485 A7 1.90174 -0.00083 -0.00089 -0.00234 -0.00322 1.89852 A8 1.89829 0.00172 0.00283 0.00568 0.00851 1.90680 A9 1.94417 0.00021 0.00218 -0.00259 -0.00041 1.94375 A10 1.87865 -0.00016 -0.00130 0.00138 0.00008 1.87874 A11 1.91812 0.00047 0.00112 -0.00198 -0.00087 1.91725 A12 1.92151 -0.00142 -0.00403 0.00003 -0.00400 1.91751 A13 2.02641 -0.00010 0.00146 -0.00187 -0.00041 2.02599 A14 2.16775 0.00057 -0.00012 0.00139 0.00127 2.16902 A15 2.08874 -0.00047 -0.00134 0.00044 -0.00090 2.08784 A16 2.12729 -0.00011 0.00030 -0.00139 -0.00109 2.12621 A17 2.12876 -0.00046 -0.00054 -0.00150 -0.00203 2.12673 A18 2.02712 0.00057 0.00024 0.00288 0.00312 2.03025 A19 2.00974 0.00111 0.00658 0.00596 0.01257 2.02232 A20 2.17911 0.00108 -0.00454 0.00471 0.00020 2.17932 A21 2.09430 -0.00219 -0.00215 -0.01086 -0.01297 2.08132 A22 2.12267 0.00135 -0.00301 0.00698 0.00528 2.12796 A23 2.14383 -0.00233 -0.00299 -0.00972 -0.01139 2.13244 A24 2.01526 0.00113 0.00356 0.00263 0.00751 2.02277 D1 -1.11802 -0.00127 -0.00834 -0.01612 -0.02450 -1.14252 D2 0.92527 -0.00096 -0.00881 -0.01259 -0.02144 0.90384 D3 3.04619 -0.00144 -0.01055 -0.01042 -0.02101 3.02518 D4 3.10744 0.00027 -0.00006 -0.01450 -0.01454 3.09290 D5 -1.13245 0.00059 -0.00053 -0.01098 -0.01148 -1.14393 D6 0.98846 0.00010 -0.00227 -0.00880 -0.01104 0.97742 D7 0.96219 0.00073 0.00704 -0.01350 -0.00645 0.95575 D8 3.00548 0.00105 0.00658 -0.00997 -0.00339 3.00210 D9 -1.15679 0.00056 0.00484 -0.00779 -0.00295 -1.15974 D10 1.71573 -0.00107 0.03547 -0.23488 -0.19961 1.51611 D11 -1.41668 -0.00073 0.02524 -0.21054 -0.18534 -1.60202 D12 -0.37931 -0.00134 0.02800 -0.23608 -0.20805 -0.58737 D13 2.77147 -0.00100 0.01777 -0.21173 -0.19378 2.57769 D14 -2.51198 -0.00100 0.03426 -0.23288 -0.19868 -2.71066 D15 0.63880 -0.00066 0.02403 -0.20853 -0.18441 0.45439 D16 1.26552 -0.00111 0.01927 -0.14021 -0.12095 1.14457 D17 -1.85005 -0.00108 0.01925 -0.13841 -0.11917 -1.96921 D18 -0.84389 -0.00053 0.01818 -0.13424 -0.11605 -0.95995 D19 2.32372 -0.00049 0.01817 -0.13244 -0.11427 2.20946 D20 -2.91031 0.00024 0.02153 -0.13474 -0.11320 -3.02351 D21 0.25730 0.00028 0.02151 -0.13293 -0.11142 0.14589 D22 3.11526 -0.00010 -0.00199 0.00164 -0.00035 3.11491 D23 -0.03016 -0.00006 -0.00199 0.00265 0.00065 -0.02951 D24 0.00057 -0.00006 -0.00205 0.00353 0.00148 0.00205 D25 3.13833 -0.00003 -0.00205 0.00454 0.00249 3.14081 D26 3.05688 0.00252 0.02704 0.01807 0.04522 3.10210 D27 -0.02472 -0.00071 -0.02714 0.02025 -0.00677 -0.03149 D28 -0.07511 0.00286 0.01651 0.04343 0.05982 -0.01529 D29 3.12648 -0.00037 -0.03768 0.04561 0.00782 3.13430 Item Value Threshold Converged? Maximum Force 0.018874 0.000450 NO RMS Force 0.002794 0.000300 NO Maximum Displacement 0.397666 0.001800 NO RMS Displacement 0.106517 0.001200 NO Predicted change in Energy=-1.609166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195734 0.501058 0.061985 2 1 0 0.843052 -0.245572 0.512235 3 6 0 -0.005706 0.156907 -1.433293 4 1 0 0.947518 0.252373 -1.945590 5 1 0 -0.324815 -0.875193 -1.522659 6 6 0 -1.025942 1.066816 -2.074721 7 1 0 -0.755938 2.105978 -2.143585 8 6 0 -2.202886 0.669931 -2.511200 9 1 0 -2.908395 1.355965 -2.939594 10 1 0 -2.509165 -0.359113 -2.460558 11 1 0 -0.763528 0.454488 0.565200 12 6 0 0.827373 1.866518 0.258960 13 1 0 1.536155 2.170144 -0.494684 14 6 0 0.589147 2.664164 1.273943 15 1 0 1.090181 3.607011 1.384683 16 1 0 -0.113539 2.411358 2.049052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085910 0.000000 3 C 1.547539 2.160430 0.000000 4 H 2.158097 2.509934 1.086369 0.000000 5 H 2.162437 2.429223 1.083995 1.751886 0.000000 6 C 2.525488 3.450775 1.510049 2.138816 2.137230 7 H 2.888943 3.891007 2.205956 2.525236 3.075516 8 C 3.521815 4.388285 2.500535 3.227896 2.625219 9 H 4.401814 5.343538 3.483144 4.132073 3.696033 10 H 3.797315 4.481936 2.754788 3.547923 2.432566 11 H 1.084240 1.753279 2.157967 3.045093 2.513896 12 C 1.517316 2.127280 2.545685 2.734948 3.466796 13 H 2.211889 2.707390 2.703968 2.475777 3.714029 14 C 2.510506 3.018481 3.737555 4.038633 4.602537 15 H 3.492350 3.957858 4.587502 4.729130 5.526753 16 H 2.773685 3.214988 4.149808 4.663070 4.858309 6 7 8 9 10 6 C 0.000000 7 H 1.075873 0.000000 8 C 1.316521 2.071480 0.000000 9 H 2.091708 2.414378 1.073270 0.000000 10 H 2.093345 3.041538 1.074851 1.824926 0.000000 11 H 2.722681 3.172537 3.403293 4.206744 3.586698 12 C 3.085509 2.887289 4.276456 4.944429 4.845792 13 H 3.205962 2.824302 4.505264 5.137558 5.160079 14 C 4.046429 3.714878 5.108789 5.630105 5.717188 15 H 4.785190 4.255576 5.886309 6.305172 6.593277 16 H 4.432356 4.252545 5.309787 5.814780 5.809571 11 12 13 14 15 11 H 0.000000 12 C 2.149087 0.000000 13 H 3.058654 1.078211 0.000000 14 C 2.686022 1.312700 2.066136 0.000000 15 H 3.747825 2.089411 2.407384 1.073433 0.000000 16 H 2.540402 2.094420 3.041425 1.076324 1.822064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.7631621 1.7753312 1.6027902 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6233642911 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.690650357 A.U. after 13 cycles Convg = 0.1957D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000880237 0.002671598 -0.000165295 2 1 0.000644524 -0.001223909 -0.000738528 3 6 -0.000674083 0.000582276 -0.000130271 4 1 0.000283030 -0.000362004 -0.000256346 5 1 -0.000310211 0.000065827 -0.000419901 6 6 -0.000953607 -0.000996572 -0.000087942 7 1 0.000212276 -0.000128556 0.000646927 8 6 0.000493550 0.000178661 -0.000372091 9 1 -0.000059128 -0.000011736 -0.000161573 10 1 -0.000098922 0.000102431 0.000095283 11 1 0.000963674 0.000279842 0.000864822 12 6 -0.000322100 -0.002753749 -0.003023102 13 1 0.000602357 -0.001617894 0.000886319 14 6 -0.002017407 0.003200642 0.004675488 15 1 -0.000067273 0.000206975 -0.000590371 16 1 0.000423083 -0.000193832 -0.001223419 ------------------------------------------------------------------- Cartesian Forces: Max 0.004675488 RMS 0.001252134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004467031 RMS 0.000767654 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.99D-03 DEPred=-1.61D-03 R= 1.24D+00 SS= 1.41D+00 RLast= 5.64D-01 DXNew= 1.0091D+00 1.6931D+00 Trust test= 1.24D+00 RLast= 5.64D-01 DXMaxT set to 1.01D+00 ITU= 1 1 -1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.00235 0.00240 0.01254 0.01783 Eigenvalues --- 0.02666 0.02682 0.03262 0.03919 0.04086 Eigenvalues --- 0.04919 0.05187 0.05379 0.08979 0.09222 Eigenvalues --- 0.11330 0.12688 0.14100 0.15824 0.15998 Eigenvalues --- 0.16011 0.16038 0.16478 0.19065 0.21558 Eigenvalues --- 0.21914 0.22622 0.28253 0.28493 0.29778 Eigenvalues --- 0.36537 0.36947 0.37215 0.37218 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.37595 Eigenvalues --- 0.56149 0.69136 RFO step: Lambda=-1.84265766D-03 EMin= 7.03239638D-04 Quartic linear search produced a step of 1.06029. Iteration 1 RMS(Cart)= 0.12139755 RMS(Int)= 0.07508833 Iteration 2 RMS(Cart)= 0.10662152 RMS(Int)= 0.01653425 Iteration 3 RMS(Cart)= 0.02881188 RMS(Int)= 0.00046558 Iteration 4 RMS(Cart)= 0.00062818 RMS(Int)= 0.00010636 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00010636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05207 0.00092 0.00233 0.00213 0.00446 2.05653 R2 2.92442 0.00093 0.00322 0.00169 0.00490 2.92933 R3 2.04892 -0.00046 0.00000 -0.00169 -0.00169 2.04722 R4 2.86731 -0.00152 0.01262 -0.02453 -0.01191 2.85540 R5 2.05294 0.00034 0.00135 0.00093 0.00228 2.05522 R6 2.04845 0.00006 0.00075 -0.00055 0.00020 2.04865 R7 2.85358 -0.00029 -0.00254 -0.00245 -0.00499 2.84858 R8 2.03311 -0.00011 -0.00056 0.00050 -0.00005 2.03305 R9 2.48786 -0.00024 -0.00925 0.00763 -0.00162 2.48625 R10 2.02819 0.00010 0.00019 0.00024 0.00043 2.02862 R11 2.03117 -0.00007 -0.00063 0.00017 -0.00046 2.03071 R12 2.03752 -0.00068 -0.00220 -0.00133 -0.00354 2.03399 R13 2.48064 0.00447 0.02068 -0.00558 0.01511 2.49575 R14 2.02850 0.00009 0.00425 -0.00356 0.00069 2.02918 R15 2.03396 -0.00111 -0.00218 -0.00353 -0.00571 2.02825 A1 1.90214 -0.00064 -0.00364 -0.00111 -0.00491 1.89723 A2 1.88118 0.00008 -0.00306 0.00090 -0.00214 1.87904 A3 1.89312 0.00049 0.01357 0.00072 0.01429 1.90741 A4 1.90046 0.00027 -0.00839 0.01005 0.00165 1.90211 A5 1.96032 0.00063 0.00729 -0.00273 0.00451 1.96484 A6 1.92485 -0.00085 -0.00595 -0.00771 -0.01361 1.91124 A7 1.89852 -0.00022 -0.00342 0.00102 -0.00239 1.89613 A8 1.90680 0.00055 0.00902 0.00074 0.00977 1.91657 A9 1.94375 0.00015 -0.00044 0.00051 0.00006 1.94382 A10 1.87874 -0.00011 0.00009 -0.00313 -0.00305 1.87569 A11 1.91725 0.00014 -0.00092 0.00040 -0.00053 1.91672 A12 1.91751 -0.00051 -0.00424 0.00035 -0.00391 1.91360 A13 2.02599 -0.00093 -0.00044 -0.01007 -0.01051 2.01548 A14 2.16902 0.00085 0.00135 0.00677 0.00812 2.17714 A15 2.08784 0.00008 -0.00096 0.00345 0.00249 2.09033 A16 2.12621 0.00005 -0.00115 0.00134 0.00019 2.12640 A17 2.12673 0.00005 -0.00215 0.00284 0.00068 2.12741 A18 2.03025 -0.00010 0.00331 -0.00418 -0.00087 2.02938 A19 2.02232 -0.00108 0.01333 -0.01913 -0.00584 2.01648 A20 2.17932 0.00036 0.00022 -0.00414 -0.00396 2.17536 A21 2.08132 0.00072 -0.01376 0.02346 0.00967 2.09099 A22 2.12796 -0.00014 0.00560 -0.00902 -0.00390 2.12406 A23 2.13244 -0.00059 -0.01208 0.00708 -0.00547 2.12696 A24 2.02277 0.00073 0.00796 0.00176 0.00925 2.03201 D1 -1.14252 -0.00019 -0.02598 0.01055 -0.01539 -1.15791 D2 0.90384 -0.00015 -0.02273 0.00779 -0.01492 0.88891 D3 3.02518 -0.00032 -0.02227 0.00905 -0.01319 3.01200 D4 3.09290 -0.00008 -0.01541 0.00443 -0.01100 3.08191 D5 -1.14393 -0.00003 -0.01217 0.00167 -0.01052 -1.15445 D6 0.97742 -0.00021 -0.01171 0.00294 -0.00879 0.96863 D7 0.95575 0.00038 -0.00683 0.00897 0.00213 0.95787 D8 3.00210 0.00043 -0.00359 0.00620 0.00260 3.00470 D9 -1.15974 0.00026 -0.00313 0.00747 0.00433 -1.15541 D10 1.51611 -0.00092 -0.21165 -0.23841 -0.44999 1.06612 D11 -1.60202 -0.00096 -0.19652 -0.24786 -0.44425 -2.04627 D12 -0.58737 -0.00084 -0.22060 -0.23578 -0.45648 -1.04384 D13 2.57769 -0.00088 -0.20546 -0.24524 -0.45074 2.12695 D14 -2.71066 -0.00101 -0.21066 -0.24130 -0.45202 3.12050 D15 0.45439 -0.00106 -0.19552 -0.25076 -0.44628 0.00811 D16 1.14457 -0.00040 -0.12824 -0.04655 -0.17479 0.96977 D17 -1.96921 -0.00047 -0.12635 -0.05293 -0.17927 -2.14848 D18 -0.95995 -0.00032 -0.12305 -0.04843 -0.17148 -1.13143 D19 2.20946 -0.00039 -0.12116 -0.05481 -0.17595 2.03350 D20 -3.02351 0.00004 -0.12003 -0.04505 -0.16509 3.09458 D21 0.14589 -0.00003 -0.11813 -0.05143 -0.16957 -0.02368 D22 3.11491 0.00014 -0.00037 0.01069 0.01032 3.12523 D23 -0.02951 0.00015 0.00069 0.01085 0.01155 -0.01796 D24 0.00205 0.00008 0.00157 0.00430 0.00586 0.00791 D25 3.14081 0.00009 0.00264 0.00446 0.00708 -3.13529 D26 3.10210 0.00040 0.04795 -0.03051 0.01748 3.11958 D27 -0.03149 -0.00019 -0.00718 -0.00279 -0.00992 -0.04141 D28 -0.01529 0.00037 0.06342 -0.03973 0.02365 0.00835 D29 3.13430 -0.00022 0.00829 -0.01201 -0.00376 3.13054 Item Value Threshold Converged? Maximum Force 0.004467 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.838808 0.001800 NO RMS Displacement 0.234452 0.001200 NO Predicted change in Energy=-2.472009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306659 0.426469 0.073225 2 1 0 0.976107 -0.354291 0.429010 3 6 0 -0.016548 0.161936 -1.419582 4 1 0 0.894453 0.287953 -2.000116 5 1 0 -0.345298 -0.863064 -1.548302 6 6 0 -1.079851 1.102526 -1.926481 7 1 0 -0.868704 2.150064 -1.801881 8 6 0 -2.218167 0.725516 -2.467846 9 1 0 -2.950109 1.436938 -2.800315 10 1 0 -2.466601 -0.311173 -2.603253 11 1 0 -0.608852 0.361890 0.648815 12 6 0 0.949476 1.775430 0.297394 13 1 0 1.881555 1.936344 -0.216261 14 6 0 0.462949 2.717231 1.085134 15 1 0 0.970258 3.653171 1.225458 16 1 0 -0.468082 2.595892 1.605174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088269 0.000000 3 C 1.550133 2.160820 0.000000 4 H 2.159498 2.513921 1.087576 0.000000 5 H 2.171933 2.432020 1.084099 1.750988 0.000000 6 C 2.525528 3.449292 1.507406 2.137013 2.132167 7 H 2.805046 3.827793 2.196583 2.572056 3.068746 8 C 3.594610 4.445351 2.502720 3.177835 2.622363 9 H 4.459240 5.390010 3.483940 4.091593 3.693588 10 H 3.924108 4.587888 2.761824 3.466902 2.432578 11 H 1.083344 1.753090 2.160803 3.046674 2.529287 12 C 1.511013 2.133950 2.546482 2.737547 3.470545 13 H 2.200868 2.546217 2.863441 2.621774 3.817052 14 C 2.509178 3.182464 3.610131 3.950488 4.517384 15 H 3.489930 4.085844 4.489849 4.662057 5.460844 16 H 2.766494 3.488929 3.908603 4.492349 4.682293 6 7 8 9 10 6 C 0.000000 7 H 1.075846 0.000000 8 C 1.315666 2.072173 0.000000 9 H 2.091239 2.416126 1.073497 0.000000 10 H 2.092759 3.041901 1.074606 1.824419 0.000000 11 H 2.720759 3.044832 3.526428 4.305079 3.805284 12 C 3.084897 2.802335 4.333916 4.991707 4.943404 13 H 3.519947 3.181790 4.831507 5.501974 5.445688 14 C 3.749310 3.229525 4.876369 5.327741 5.599794 15 H 4.543508 3.847843 5.690142 6.040515 6.495156 16 H 3.882910 3.459377 4.811507 5.187674 5.491444 11 12 13 14 15 11 H 0.000000 12 C 2.133067 0.000000 13 H 3.070731 1.076339 0.000000 14 C 2.624264 1.320694 2.077464 0.000000 15 H 3.695760 2.094672 2.420024 1.073796 0.000000 16 H 2.434175 2.095929 3.045230 1.073305 1.825060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1083486 1.9042672 1.6446605 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4266265757 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.692466386 A.U. after 13 cycles Convg = 0.4088D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001269045 -0.000466724 0.001583424 2 1 0.000059264 0.001223662 -0.000577509 3 6 0.000885365 0.001124321 -0.001304018 4 1 -0.000177999 0.000179558 -0.000112496 5 1 0.000325342 -0.000295661 0.000762259 6 6 -0.000171869 0.001694867 0.000042802 7 1 0.000122526 -0.000408804 -0.000229188 8 6 -0.000459311 -0.000572295 -0.000343760 9 1 0.000149046 0.000012547 -0.000114923 10 1 -0.000258828 -0.000177853 0.000066232 11 1 -0.000388843 -0.000835195 0.000316475 12 6 -0.001148162 0.001220001 0.005065963 13 1 0.000408973 0.000356206 -0.000347573 14 6 0.002215657 -0.002155486 -0.005961164 15 1 -0.000188267 -0.000202437 0.000012866 16 1 -0.000103848 -0.000696708 0.001140611 ------------------------------------------------------------------- Cartesian Forces: Max 0.005961164 RMS 0.001380686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005754489 RMS 0.000913074 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.82D-03 DEPred=-2.47D-03 R= 7.35D-01 SS= 1.41D+00 RLast= 1.18D+00 DXNew= 1.6971D+00 3.5468D+00 Trust test= 7.35D-01 RLast= 1.18D+00 DXMaxT set to 1.70D+00 ITU= 1 1 1 -1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00235 0.00244 0.01262 0.01832 Eigenvalues --- 0.02661 0.02682 0.03266 0.04014 0.04107 Eigenvalues --- 0.04937 0.05195 0.05380 0.09010 0.09253 Eigenvalues --- 0.11527 0.12723 0.14105 0.15813 0.15909 Eigenvalues --- 0.16004 0.16018 0.16471 0.19075 0.21479 Eigenvalues --- 0.22068 0.22683 0.28165 0.28463 0.29573 Eigenvalues --- 0.36551 0.36985 0.37208 0.37217 0.37229 Eigenvalues --- 0.37230 0.37230 0.37232 0.37259 0.37627 Eigenvalues --- 0.56130 0.71065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.10461769D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.01395 -0.01395 Iteration 1 RMS(Cart)= 0.05459276 RMS(Int)= 0.00156114 Iteration 2 RMS(Cart)= 0.00275686 RMS(Int)= 0.00005937 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00005929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005929 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05653 -0.00103 0.00006 -0.00303 -0.00297 2.05356 R2 2.92933 0.00084 0.00007 0.00344 0.00351 2.93284 R3 2.04722 0.00055 -0.00002 0.00174 0.00171 2.04894 R4 2.85540 -0.00083 -0.00017 0.00433 0.00416 2.85956 R5 2.05522 -0.00007 0.00003 0.00010 0.00013 2.05535 R6 2.04865 0.00009 0.00000 0.00036 0.00036 2.04901 R7 2.84858 0.00097 -0.00007 0.00301 0.00294 2.85152 R8 2.03305 -0.00040 0.00000 -0.00136 -0.00136 2.03169 R9 2.48625 0.00087 -0.00002 -0.00125 -0.00127 2.48498 R10 2.02862 -0.00006 0.00001 -0.00020 -0.00019 2.02843 R11 2.03071 0.00022 -0.00001 0.00033 0.00032 2.03103 R12 2.03399 0.00057 -0.00005 0.00273 0.00268 2.03667 R13 2.49575 -0.00575 0.00021 -0.00784 -0.00763 2.48812 R14 2.02918 -0.00026 0.00001 0.00098 0.00099 2.03017 R15 2.02825 0.00072 -0.00008 0.00316 0.00308 2.03133 A1 1.89723 0.00059 -0.00007 -0.00304 -0.00325 1.89398 A2 1.87904 -0.00019 -0.00003 0.00314 0.00315 1.88219 A3 1.90741 -0.00025 0.00020 -0.01020 -0.01010 1.89731 A4 1.90211 0.00035 0.00002 0.00503 0.00508 1.90719 A5 1.96484 -0.00179 0.00006 -0.01065 -0.01065 1.95418 A6 1.91124 0.00135 -0.00019 0.01620 0.01605 1.92729 A7 1.89613 -0.00002 -0.00003 0.00152 0.00148 1.89761 A8 1.91657 -0.00131 0.00014 -0.00884 -0.00870 1.90787 A9 1.94382 0.00152 0.00000 0.00617 0.00618 1.94999 A10 1.87569 0.00031 -0.00004 0.00160 0.00156 1.87724 A11 1.91672 -0.00067 -0.00001 -0.00200 -0.00202 1.91470 A12 1.91360 0.00010 -0.00005 0.00136 0.00132 1.91492 A13 2.01548 0.00014 -0.00015 0.00127 0.00109 2.01657 A14 2.17714 -0.00048 0.00011 -0.00287 -0.00279 2.17435 A15 2.09033 0.00035 0.00003 0.00191 0.00191 2.09224 A16 2.12640 -0.00019 0.00000 -0.00224 -0.00224 2.12416 A17 2.12741 0.00025 0.00001 0.00037 0.00038 2.12779 A18 2.02938 -0.00006 -0.00001 0.00187 0.00186 2.03124 A19 2.01648 -0.00016 -0.00008 0.00317 0.00288 2.01936 A20 2.17536 0.00077 -0.00006 0.00862 0.00836 2.18371 A21 2.09099 -0.00060 0.00013 -0.01084 -0.01091 2.08008 A22 2.12406 0.00024 -0.00005 0.00729 0.00720 2.13125 A23 2.12696 -0.00031 -0.00008 -0.00785 -0.00797 2.11900 A24 2.03201 0.00008 0.00013 0.00083 0.00092 2.03293 D1 -1.15791 0.00055 -0.00021 -0.02095 -0.02118 -1.17909 D2 0.88891 0.00018 -0.00021 -0.02314 -0.02336 0.86555 D3 3.01200 0.00043 -0.00018 -0.02335 -0.02356 2.98844 D4 3.08191 0.00025 -0.00015 -0.02579 -0.02594 3.05596 D5 -1.15445 -0.00012 -0.00015 -0.02798 -0.02813 -1.18258 D6 0.96863 0.00013 -0.00012 -0.02819 -0.02832 0.94031 D7 0.95787 -0.00052 0.00003 -0.04283 -0.04278 0.91509 D8 3.00470 -0.00089 0.00004 -0.04502 -0.04496 2.95973 D9 -1.15541 -0.00063 0.00006 -0.04523 -0.04516 -1.20056 D10 1.06612 -0.00012 -0.00628 -0.08512 -0.09128 0.97485 D11 -2.04627 -0.00080 -0.00620 -0.12301 -0.12921 -2.17548 D12 -1.04384 0.00048 -0.00637 -0.06719 -0.07355 -1.11739 D13 2.12695 -0.00020 -0.00629 -0.10508 -0.11148 2.01547 D14 3.12050 0.00029 -0.00630 -0.07786 -0.08411 3.03639 D15 0.00811 -0.00040 -0.00622 -0.11575 -0.12204 -0.11393 D16 0.96977 0.00055 -0.00244 0.02278 0.02034 0.99011 D17 -2.14848 0.00037 -0.00250 0.00759 0.00509 -2.14340 D18 -1.13143 0.00003 -0.00239 0.01822 0.01582 -1.11560 D19 2.03350 -0.00015 -0.00245 0.00302 0.00057 2.03408 D20 3.09458 -0.00002 -0.00230 0.01665 0.01434 3.10892 D21 -0.02368 -0.00020 -0.00236 0.00146 -0.00090 -0.02458 D22 3.12523 0.00024 0.00014 0.01426 0.01441 3.13964 D23 -0.01796 0.00024 0.00016 0.01485 0.01502 -0.00295 D24 0.00791 0.00005 0.00008 -0.00153 -0.00145 0.00646 D25 -3.13529 0.00006 0.00010 -0.00093 -0.00084 -3.13612 D26 3.11958 0.00036 0.00024 0.02997 0.03013 -3.13348 D27 -0.04141 0.00132 -0.00014 0.04667 0.04645 0.00503 D28 0.00835 -0.00035 0.00033 -0.00967 -0.00925 -0.00089 D29 3.13054 0.00060 -0.00005 0.00704 0.00707 3.13762 Item Value Threshold Converged? Maximum Force 0.005754 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.204568 0.001800 NO RMS Displacement 0.055001 0.001200 NO Predicted change in Energy=-2.114839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306640 0.405853 0.082953 2 1 0 0.975278 -0.384933 0.412337 3 6 0 -0.012421 0.187346 -1.420086 4 1 0 0.894331 0.353587 -1.997266 5 1 0 -0.315565 -0.841907 -1.576386 6 6 0 -1.099369 1.116857 -1.901250 7 1 0 -0.908216 2.165515 -1.760991 8 6 0 -2.226776 0.724570 -2.452861 9 1 0 -2.970431 1.427257 -2.777495 10 1 0 -2.453752 -0.315023 -2.604099 11 1 0 -0.609074 0.327710 0.658245 12 6 0 0.974242 1.740878 0.331627 13 1 0 1.944374 1.869619 -0.119851 14 6 0 0.457175 2.727084 1.034206 15 1 0 0.971854 3.659652 1.174168 16 1 0 -0.509045 2.638766 1.496921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086698 0.000000 3 C 1.551990 2.158895 0.000000 4 H 2.162273 2.521537 1.087645 0.000000 5 H 2.167360 2.414564 1.084292 1.752197 0.000000 6 C 2.533664 3.451408 1.508961 2.136970 2.134630 7 H 2.823547 3.843916 2.198140 2.566727 3.070815 8 C 3.598629 4.437736 2.501720 3.175926 2.621982 9 H 4.468180 5.387735 3.482781 4.086308 3.693249 10 H 3.919142 4.567495 2.759412 3.467700 2.430153 11 H 1.084250 1.754566 2.166831 3.051661 2.539237 12 C 1.513216 2.127342 2.540760 2.711956 3.460476 13 H 2.205882 2.511050 2.889585 2.631659 3.818533 14 C 2.513097 3.215556 3.562912 3.874844 4.488877 15 H 3.495778 4.115709 4.444756 4.581928 5.430196 16 H 2.765963 3.538685 3.842529 4.404640 4.647337 6 7 8 9 10 6 C 0.000000 7 H 1.075126 0.000000 8 C 1.314994 2.072102 0.000000 9 H 2.089265 2.414754 1.073397 0.000000 10 H 2.092518 3.041806 1.074777 1.825531 0.000000 11 H 2.722895 3.052822 3.528943 4.311534 3.802477 12 C 3.110467 2.846579 4.362656 5.032440 4.959471 13 H 3.606162 3.304264 4.914525 5.604825 5.503422 14 C 3.692230 3.161136 4.834593 5.288393 5.564636 15 H 4.495994 3.792395 5.656966 6.011725 6.465919 16 H 3.769915 3.316217 4.713334 5.079056 5.415267 11 12 13 14 15 11 H 0.000000 12 C 2.147234 0.000000 13 H 3.082695 1.077757 0.000000 14 C 2.652401 1.316654 2.068539 0.000000 15 H 3.723888 2.095608 2.413399 1.074321 0.000000 16 H 2.460562 2.089080 3.037236 1.074936 1.827413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0495991 1.9231825 1.6520614 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5447391881 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.692600434 A.U. after 11 cycles Convg = 0.3520D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002007053 0.001370380 0.001356261 2 1 -0.000302596 -0.000276464 -0.000049691 3 6 -0.000260095 0.000509693 -0.000202390 4 1 -0.000288798 -0.000042585 0.000243943 5 1 0.000009263 -0.000056437 -0.000113683 6 6 0.001946571 0.000589216 0.000044619 7 1 0.000193624 -0.000027523 0.000077297 8 6 -0.001313341 -0.000573116 -0.000360939 9 1 -0.000252162 -0.000157992 0.000036748 10 1 -0.000184615 0.000046731 -0.000210908 11 1 0.000427675 0.000440805 -0.000235479 12 6 -0.000174743 0.000332873 -0.000581366 13 1 -0.000408715 -0.001302025 -0.000390728 14 6 -0.001639849 -0.000540187 0.000079432 15 1 -0.000082941 -0.000881942 -0.000078682 16 1 0.000323667 0.000568575 0.000385565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002007053 RMS 0.000681053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002579011 RMS 0.000550469 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -1.34D-04 DEPred=-2.11D-04 R= 6.34D-01 SS= 1.41D+00 RLast= 2.83D-01 DXNew= 2.8541D+00 8.4948D-01 Trust test= 6.34D-01 RLast= 2.83D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 -1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00225 0.00245 0.01281 0.01798 Eigenvalues --- 0.02677 0.02685 0.03175 0.04020 0.04402 Eigenvalues --- 0.04864 0.05230 0.05376 0.09026 0.09239 Eigenvalues --- 0.12495 0.12836 0.14997 0.15813 0.15909 Eigenvalues --- 0.16006 0.16036 0.16531 0.18963 0.21358 Eigenvalues --- 0.21494 0.22542 0.28091 0.28443 0.30562 Eigenvalues --- 0.36709 0.36838 0.37173 0.37210 0.37227 Eigenvalues --- 0.37229 0.37230 0.37232 0.37350 0.37594 Eigenvalues --- 0.56729 0.67514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-4.23584853D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73629 0.20863 0.05507 Iteration 1 RMS(Cart)= 0.02739236 RMS(Int)= 0.00036048 Iteration 2 RMS(Cart)= 0.00048478 RMS(Int)= 0.00001233 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001233 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05356 0.00000 0.00054 -0.00036 0.00017 2.05374 R2 2.93284 0.00046 -0.00120 0.00281 0.00161 2.93445 R3 2.04894 -0.00052 -0.00036 -0.00077 -0.00113 2.04781 R4 2.85956 -0.00258 -0.00044 -0.00651 -0.00695 2.85261 R5 2.05535 -0.00038 -0.00016 -0.00075 -0.00091 2.05444 R6 2.04901 0.00007 -0.00011 0.00030 0.00020 2.04921 R7 2.85152 -0.00022 -0.00050 0.00041 -0.00009 2.85143 R8 2.03169 0.00002 0.00036 -0.00042 -0.00006 2.03164 R9 2.48498 0.00193 0.00042 0.00220 0.00262 2.48760 R10 2.02843 0.00006 0.00003 0.00010 0.00013 2.02855 R11 2.03103 0.00002 -0.00006 0.00020 0.00014 2.03118 R12 2.03667 -0.00036 -0.00051 -0.00103 -0.00154 2.03513 R13 2.48812 0.00012 0.00118 -0.00087 0.00031 2.48842 R14 2.03017 -0.00082 -0.00030 -0.00144 -0.00173 2.02844 R15 2.03133 -0.00017 -0.00050 -0.00043 -0.00093 2.03040 A1 1.89398 -0.00007 0.00113 -0.00171 -0.00056 1.89342 A2 1.88219 -0.00006 -0.00071 0.00023 -0.00048 1.88170 A3 1.89731 0.00065 0.00188 0.00449 0.00639 1.90370 A4 1.90719 0.00036 -0.00143 0.00023 -0.00121 1.90597 A5 1.95418 -0.00058 0.00256 -0.00263 -0.00006 1.95412 A6 1.92729 -0.00027 -0.00348 -0.00051 -0.00401 1.92329 A7 1.89761 -0.00011 -0.00026 -0.00056 -0.00081 1.89679 A8 1.90787 -0.00006 0.00176 -0.00194 -0.00019 1.90768 A9 1.94999 0.00035 -0.00163 0.00440 0.00277 1.95276 A10 1.87724 0.00003 -0.00024 -0.00089 -0.00113 1.87611 A11 1.91470 -0.00017 0.00056 -0.00151 -0.00094 1.91375 A12 1.91492 -0.00006 -0.00013 0.00028 0.00015 1.91507 A13 2.01657 -0.00020 0.00029 -0.00073 -0.00044 2.01614 A14 2.17435 -0.00002 0.00029 -0.00055 -0.00026 2.17408 A15 2.09224 0.00022 -0.00064 0.00125 0.00061 2.09285 A16 2.12416 0.00017 0.00058 0.00040 0.00098 2.12513 A17 2.12779 0.00018 -0.00014 0.00127 0.00114 2.12893 A18 2.03124 -0.00035 -0.00044 -0.00167 -0.00211 2.02912 A19 2.01936 -0.00113 -0.00044 -0.00502 -0.00541 2.01395 A20 2.18371 -0.00053 -0.00199 -0.00164 -0.00357 2.18014 A21 2.08008 0.00166 0.00234 0.00660 0.00900 2.08908 A22 2.13125 -0.00085 -0.00168 -0.00379 -0.00547 2.12578 A23 2.11900 0.00113 0.00240 0.00441 0.00682 2.12581 A24 2.03293 -0.00028 -0.00075 -0.00060 -0.00135 2.03158 D1 -1.17909 -0.00004 0.00643 0.00620 0.01263 -1.16646 D2 0.86555 -0.00011 0.00698 0.00373 0.01072 0.87626 D3 2.98844 0.00002 0.00694 0.00565 0.01260 3.00103 D4 3.05596 -0.00013 0.00745 0.00676 0.01420 3.07017 D5 -1.18258 -0.00019 0.00800 0.00429 0.01229 -1.17029 D6 0.94031 -0.00007 0.00795 0.00621 0.01416 0.95448 D7 0.91509 0.00036 0.01117 0.00902 0.02018 0.93527 D8 2.95973 0.00030 0.01171 0.00656 0.01826 2.97800 D9 -1.20056 0.00042 0.01167 0.00848 0.02014 -1.18042 D10 0.97485 -0.00001 0.04885 -0.01258 0.03626 1.01110 D11 -2.17548 0.00007 0.05854 -0.01965 0.03889 -2.13658 D12 -1.11739 0.00001 0.04454 -0.01178 0.03276 -1.08464 D13 2.01547 0.00009 0.05422 -0.01885 0.03539 2.05086 D14 3.03639 0.00015 0.04708 -0.00989 0.03718 3.07356 D15 -0.11393 0.00023 0.05676 -0.01696 0.03981 -0.07412 D16 0.99011 -0.00006 0.00426 0.01814 0.02241 1.01252 D17 -2.14340 0.00010 0.00853 0.02246 0.03099 -2.11241 D18 -1.11560 -0.00004 0.00527 0.01699 0.02226 -1.09334 D19 2.03408 0.00012 0.00954 0.02131 0.03084 2.06492 D20 3.10892 0.00006 0.00531 0.01880 0.02411 3.13304 D21 -0.02458 0.00022 0.00958 0.02312 0.03269 0.00811 D22 3.13964 -0.00021 -0.00437 -0.00432 -0.00869 3.13095 D23 -0.00295 -0.00018 -0.00460 -0.00331 -0.00791 -0.01086 D24 0.00646 -0.00004 0.00006 0.00018 0.00024 0.00670 D25 -3.13612 -0.00001 -0.00017 0.00119 0.00102 -3.13510 D26 -3.13348 -0.00022 -0.00891 0.00602 -0.00288 -3.13636 D27 0.00503 0.00018 -0.01170 0.01579 0.00410 0.00913 D28 -0.00089 -0.00015 0.00114 -0.00133 -0.00021 -0.00110 D29 3.13762 0.00025 -0.00166 0.00844 0.00677 -3.13880 Item Value Threshold Converged? Maximum Force 0.002579 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.096294 0.001800 NO RMS Displacement 0.027363 0.001200 NO Predicted change in Energy=-6.020267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307075 0.411332 0.080403 2 1 0 0.975526 -0.376767 0.416834 3 6 0 -0.007641 0.181643 -1.422767 4 1 0 0.903644 0.332090 -1.996223 5 1 0 -0.319857 -0.846256 -1.570619 6 6 0 -1.081454 1.116862 -1.921876 7 1 0 -0.870228 2.165257 -1.811948 8 6 0 -2.224801 0.729085 -2.446514 9 1 0 -2.962216 1.434832 -2.778881 10 1 0 -2.472764 -0.309869 -2.566506 11 1 0 -0.610135 0.334700 0.652379 12 6 0 0.961641 1.749933 0.322046 13 1 0 1.916232 1.890259 -0.156361 14 6 0 0.448194 2.719419 1.050385 15 1 0 0.956156 3.655354 1.185268 16 1 0 -0.500126 2.614960 1.544554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086790 0.000000 3 C 1.552844 2.159298 0.000000 4 H 2.162071 2.516046 1.087165 0.000000 5 H 2.168051 2.418347 1.084396 1.751169 0.000000 6 C 2.536712 3.454223 1.508913 2.135886 2.134770 7 H 2.836069 3.851774 2.197782 2.557554 3.070889 8 C 3.591194 4.434384 2.502709 3.185520 2.622538 9 H 4.462210 5.385192 3.484113 4.095542 3.693957 10 H 3.905606 4.560207 2.761621 3.483886 2.431976 11 H 1.083652 1.753849 2.166254 3.050676 2.533897 12 C 1.509536 2.128856 2.538388 2.718090 3.458991 13 H 2.198333 2.520494 2.867829 2.615018 3.806407 14 C 2.507597 3.204034 3.572754 3.897254 4.491503 15 H 3.487938 4.104737 4.449430 4.600949 5.430250 16 H 2.766096 3.521325 3.868923 4.440627 4.660130 6 7 8 9 10 6 C 0.000000 7 H 1.075097 0.000000 8 C 1.316381 2.073676 0.000000 9 H 2.091131 2.417622 1.073465 0.000000 10 H 2.094481 3.043637 1.074853 1.824458 0.000000 11 H 2.731429 3.080827 3.516507 4.303036 3.774397 12 C 3.100033 2.842916 4.342865 5.011157 4.937778 13 H 3.563889 3.252838 4.872503 5.557363 5.469245 14 C 3.707067 3.199731 4.830594 5.286241 5.548917 15 H 4.500016 3.813053 5.645475 5.999903 6.446417 16 H 3.820782 3.406657 4.739162 5.113383 5.417263 11 12 13 14 15 11 H 0.000000 12 C 2.140674 0.000000 13 H 3.075119 1.076944 0.000000 14 C 2.639196 1.316817 2.073373 0.000000 15 H 3.709985 2.091845 2.416045 1.073403 0.000000 16 H 2.451054 2.092740 3.042546 1.074443 1.825449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0224700 1.9248655 1.6564790 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5911409320 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.692657576 A.U. after 11 cycles Convg = 0.2286D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089284 0.000043077 0.000368533 2 1 0.000033181 0.000010852 -0.000145235 3 6 -0.000091161 -0.000031555 -0.000439678 4 1 0.000098188 0.000001537 0.000081840 5 1 -0.000022105 0.000009888 0.000010962 6 6 0.000061612 -0.000063385 0.000344290 7 1 -0.000014155 0.000020636 -0.000031421 8 6 0.000082731 -0.000020542 0.000142115 9 1 0.000012290 0.000002509 -0.000068151 10 1 0.000042898 0.000031739 -0.000003537 11 1 -0.000052191 -0.000037055 -0.000060875 12 6 -0.000743024 0.000174744 0.000232459 13 1 0.000122150 0.000002999 -0.000171100 14 6 0.000426404 -0.000223190 -0.000276323 15 1 0.000014658 0.000026860 0.000160224 16 1 -0.000060760 0.000050887 -0.000144102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743024 RMS 0.000182633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000439139 RMS 0.000128464 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -5.71D-05 DEPred=-6.02D-05 R= 9.49D-01 SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.8541D+00 3.7189D-01 Trust test= 9.49D-01 RLast= 1.24D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 -1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00204 0.00218 0.00245 0.01286 0.01830 Eigenvalues --- 0.02674 0.02690 0.03390 0.04001 0.04415 Eigenvalues --- 0.04880 0.05310 0.05365 0.08902 0.09199 Eigenvalues --- 0.12562 0.12857 0.15446 0.15813 0.15916 Eigenvalues --- 0.16010 0.16111 0.16306 0.18667 0.21163 Eigenvalues --- 0.22394 0.22696 0.27891 0.28661 0.29627 Eigenvalues --- 0.36737 0.36790 0.37185 0.37220 0.37227 Eigenvalues --- 0.37229 0.37230 0.37282 0.37378 0.37515 Eigenvalues --- 0.56796 0.66643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-2.62930071D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92490 0.07395 0.00370 -0.00255 Iteration 1 RMS(Cart)= 0.00559952 RMS(Int)= 0.00000979 Iteration 2 RMS(Cart)= 0.00001444 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05374 -0.00003 0.00000 -0.00021 -0.00021 2.05352 R2 2.93445 -0.00006 -0.00011 0.00015 0.00004 2.93449 R3 2.04781 0.00001 0.00008 -0.00008 -0.00001 2.04780 R4 2.85261 -0.00011 0.00049 -0.00090 -0.00041 2.85220 R5 2.05444 0.00004 0.00007 -0.00007 0.00000 2.05445 R6 2.04921 0.00000 -0.00001 0.00005 0.00003 2.04924 R7 2.85143 -0.00028 -0.00001 -0.00090 -0.00091 2.85052 R8 2.03164 0.00001 0.00001 -0.00002 -0.00002 2.03162 R9 2.48760 -0.00015 -0.00020 -0.00005 -0.00025 2.48735 R10 2.02855 0.00001 -0.00001 0.00005 0.00004 2.02860 R11 2.03118 -0.00004 -0.00001 -0.00009 -0.00010 2.03107 R12 2.03513 0.00018 0.00010 0.00046 0.00056 2.03569 R13 2.48842 -0.00040 0.00002 -0.00065 -0.00063 2.48780 R14 2.02844 0.00005 0.00013 -0.00010 0.00003 2.02847 R15 2.03040 -0.00002 0.00005 0.00005 0.00010 2.03050 A1 1.89342 0.00001 0.00003 -0.00055 -0.00051 1.89290 A2 1.88170 0.00001 0.00003 0.00110 0.00112 1.88283 A3 1.90370 0.00012 -0.00043 0.00088 0.00045 1.90415 A4 1.90597 0.00003 0.00009 -0.00040 -0.00031 1.90566 A5 1.95412 -0.00032 0.00003 -0.00210 -0.00208 1.95204 A6 1.92329 0.00016 0.00025 0.00117 0.00142 1.92470 A7 1.89679 0.00002 0.00005 -0.00068 -0.00063 1.89616 A8 1.90768 0.00014 0.00005 0.00046 0.00050 1.90818 A9 1.95276 -0.00044 -0.00022 -0.00164 -0.00185 1.95091 A10 1.87611 -0.00003 0.00008 0.00062 0.00070 1.87681 A11 1.91375 0.00021 0.00007 0.00079 0.00086 1.91461 A12 1.91507 0.00012 -0.00002 0.00053 0.00051 1.91557 A13 2.01614 0.00009 0.00000 0.00047 0.00048 2.01661 A14 2.17408 -0.00012 0.00004 -0.00071 -0.00066 2.17342 A15 2.09285 0.00003 -0.00004 0.00025 0.00021 2.09305 A16 2.12513 0.00003 -0.00007 0.00024 0.00017 2.12530 A17 2.12893 -0.00004 -0.00008 -0.00015 -0.00024 2.12869 A18 2.02912 0.00001 0.00015 -0.00009 0.00007 2.02919 A19 2.01395 -0.00023 0.00039 -0.00201 -0.00162 2.01233 A20 2.18014 0.00035 0.00025 0.00186 0.00211 2.18225 A21 2.08908 -0.00012 -0.00064 0.00015 -0.00049 2.08859 A22 2.12578 0.00013 0.00039 0.00056 0.00096 2.12674 A23 2.12581 -0.00008 -0.00052 0.00012 -0.00040 2.12541 A24 2.03158 -0.00005 0.00012 -0.00068 -0.00056 2.03102 D1 -1.16646 0.00001 -0.00096 0.00378 0.00282 -1.16364 D2 0.87626 0.00006 -0.00082 0.00440 0.00358 0.87985 D3 3.00103 0.00002 -0.00095 0.00430 0.00335 3.00438 D4 3.07017 -0.00002 -0.00106 0.00300 0.00194 3.07211 D5 -1.17029 0.00003 -0.00092 0.00362 0.00270 -1.16759 D6 0.95448 -0.00002 -0.00105 0.00352 0.00247 0.95694 D7 0.93527 -0.00003 -0.00146 0.00320 0.00174 0.93702 D8 2.97800 0.00002 -0.00131 0.00382 0.00251 2.98050 D9 -1.18042 -0.00003 -0.00145 0.00372 0.00227 -1.17815 D10 1.01110 -0.00013 -0.00376 -0.00517 -0.00893 1.00217 D11 -2.13658 -0.00011 -0.00390 -0.00437 -0.00828 -2.14486 D12 -1.08464 -0.00002 -0.00354 -0.00374 -0.00728 -1.09191 D13 2.05086 0.00000 -0.00368 -0.00294 -0.00662 2.04424 D14 3.07356 0.00005 -0.00385 -0.00261 -0.00646 3.06711 D15 -0.07412 0.00007 -0.00399 -0.00182 -0.00580 -0.07993 D16 1.01252 -0.00001 -0.00215 0.00532 0.00317 1.01570 D17 -2.11241 -0.00004 -0.00279 0.00477 0.00198 -2.11043 D18 -1.09334 0.00011 -0.00213 0.00672 0.00459 -1.08875 D19 2.06492 0.00008 -0.00277 0.00616 0.00340 2.06832 D20 3.13304 -0.00004 -0.00225 0.00517 0.00293 3.13596 D21 0.00811 -0.00007 -0.00289 0.00462 0.00173 0.00984 D22 3.13095 0.00007 0.00066 0.00159 0.00225 3.13320 D23 -0.01086 0.00000 0.00061 -0.00088 -0.00027 -0.01113 D24 0.00670 0.00004 0.00000 0.00101 0.00101 0.00771 D25 -3.13510 -0.00003 -0.00006 -0.00146 -0.00151 -3.13662 D26 -3.13636 -0.00012 0.00023 -0.00326 -0.00303 -3.13939 D27 0.00913 -0.00015 -0.00039 -0.00249 -0.00288 0.00625 D28 -0.00110 -0.00010 0.00009 -0.00244 -0.00235 -0.00346 D29 -3.13880 -0.00013 -0.00053 -0.00167 -0.00220 -3.14100 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.022464 0.001800 NO RMS Displacement 0.005601 0.001200 NO Predicted change in Energy=-3.911673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308062 0.408243 0.080534 2 1 0 0.978870 -0.378757 0.414472 3 6 0 -0.006204 0.181112 -1.423141 4 1 0 0.905525 0.332973 -1.995520 5 1 0 -0.318893 -0.846326 -1.573300 6 6 0 -1.079490 1.118229 -1.918352 7 1 0 -0.866594 2.166286 -1.808517 8 6 0 -2.224125 0.731986 -2.440983 9 1 0 -2.961005 1.438580 -2.772804 10 1 0 -2.472761 -0.306645 -2.561877 11 1 0 -0.609132 0.328327 0.652079 12 6 0 0.959744 1.748053 0.321911 13 1 0 1.917011 1.886461 -0.152360 14 6 0 0.443869 2.720157 1.044419 15 1 0 0.952247 3.655647 1.180947 16 1 0 -0.507879 2.618508 1.532667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086677 0.000000 3 C 1.552865 2.158853 0.000000 4 H 2.161626 2.513961 1.087166 0.000000 5 H 2.168452 2.419514 1.084412 1.751632 0.000000 6 C 2.534744 3.452518 1.508431 2.136086 2.134723 7 H 2.835321 3.850281 2.197659 2.556641 3.071015 8 C 3.588151 4.432443 2.501726 3.186276 2.621803 9 H 4.459813 5.383685 3.483341 4.095924 3.693286 10 H 3.902099 4.558246 2.760168 3.484635 2.430573 11 H 1.083649 1.754473 2.166041 3.050244 2.533053 12 C 1.509318 2.128908 2.536448 2.715856 3.457968 13 H 2.197290 2.516469 2.867378 2.614129 3.806109 14 C 2.508478 3.207230 3.569057 3.892686 4.489327 15 H 3.488770 4.106654 4.446606 4.596987 5.428576 16 H 2.767620 3.527659 3.863855 4.435029 4.657018 6 7 8 9 10 6 C 0.000000 7 H 1.075087 0.000000 8 C 1.316250 2.073672 0.000000 9 H 2.091127 2.417843 1.073486 0.000000 10 H 2.094181 3.043470 1.074798 1.824468 0.000000 11 H 2.729890 3.082031 3.512574 4.300441 3.769061 12 C 3.094177 2.837103 4.336242 5.004529 4.931542 13 H 3.562012 3.251095 4.870278 5.555391 5.466771 14 C 3.696594 3.187998 4.818614 5.273216 5.538378 15 H 4.491337 3.803062 5.635203 5.988413 6.437327 16 H 3.806193 3.390677 4.721689 5.093833 5.402089 11 12 13 14 15 11 H 0.000000 12 C 2.141496 0.000000 13 H 3.075110 1.077241 0.000000 14 C 2.642649 1.316484 2.073035 0.000000 15 H 3.713309 2.092108 2.416298 1.073420 0.000000 16 H 2.455731 2.092257 3.042252 1.074497 1.825194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9981715 1.9328338 1.6608979 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6942645911 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.692660729 A.U. after 9 cycles Convg = 0.8347D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049047 0.000084117 0.000101172 2 1 0.000034151 0.000034224 0.000042316 3 6 -0.000026869 -0.000018619 -0.000160343 4 1 0.000022735 -0.000020133 -0.000000444 5 1 0.000006479 0.000035774 0.000000867 6 6 0.000045665 -0.000026423 -0.000025115 7 1 -0.000029264 -0.000021743 0.000004908 8 6 -0.000038317 0.000023904 -0.000108430 9 1 -0.000031069 -0.000010127 0.000042039 10 1 -0.000012362 -0.000003733 0.000025348 11 1 0.000010618 0.000005718 0.000005537 12 6 0.000072346 -0.000046248 0.000098624 13 1 0.000001451 0.000004613 -0.000031043 14 6 -0.000023072 -0.000072868 0.000066187 15 1 0.000012092 0.000022501 -0.000031248 16 1 0.000004462 0.000009045 -0.000030375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160343 RMS 0.000047041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000232923 RMS 0.000044379 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -3.15D-06 DEPred=-3.91D-06 R= 8.06D-01 SS= 1.41D+00 RLast= 2.24D-02 DXNew= 2.8541D+00 6.7320D-02 Trust test= 8.06D-01 RLast= 2.24D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 -1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00204 0.00216 0.00271 0.01294 0.01833 Eigenvalues --- 0.02665 0.02755 0.03307 0.04045 0.04450 Eigenvalues --- 0.04937 0.05333 0.05407 0.08915 0.09299 Eigenvalues --- 0.12421 0.12794 0.15414 0.15809 0.15861 Eigenvalues --- 0.15971 0.16093 0.16286 0.18646 0.21410 Eigenvalues --- 0.22359 0.23137 0.27391 0.29267 0.31258 Eigenvalues --- 0.36741 0.36772 0.37167 0.37219 0.37226 Eigenvalues --- 0.37228 0.37230 0.37312 0.37343 0.37556 Eigenvalues --- 0.56753 0.65985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.10563406D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82025 0.16747 0.01660 -0.00758 0.00326 Iteration 1 RMS(Cart)= 0.00324122 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05352 0.00001 0.00001 0.00001 0.00002 2.05355 R2 2.93449 0.00023 -0.00003 0.00068 0.00065 2.93514 R3 2.04780 -0.00001 0.00003 -0.00006 -0.00003 2.04777 R4 2.85220 -0.00003 0.00022 -0.00046 -0.00025 2.85195 R5 2.05445 0.00002 0.00000 0.00003 0.00003 2.05448 R6 2.04924 -0.00004 -0.00001 -0.00007 -0.00008 2.04917 R7 2.85052 0.00004 0.00019 -0.00019 0.00000 2.85052 R8 2.03162 -0.00003 0.00000 -0.00005 -0.00005 2.03157 R9 2.48735 0.00008 0.00001 0.00013 0.00014 2.48749 R10 2.02860 0.00000 -0.00001 0.00002 0.00001 2.02861 R11 2.03107 0.00000 0.00002 -0.00002 0.00000 2.03107 R12 2.03569 0.00002 -0.00006 0.00012 0.00006 2.03575 R13 2.48780 -0.00003 0.00003 -0.00014 -0.00011 2.48768 R14 2.02847 0.00002 0.00002 0.00001 0.00003 2.02850 R15 2.03050 -0.00002 0.00002 -0.00010 -0.00007 2.03043 A1 1.89290 0.00000 0.00010 -0.00016 -0.00006 1.89285 A2 1.88283 0.00002 -0.00018 0.00018 0.00000 1.88283 A3 1.90415 -0.00010 -0.00025 -0.00040 -0.00065 1.90349 A4 1.90566 -0.00003 0.00009 0.00003 0.00012 1.90578 A5 1.95204 0.00014 0.00031 0.00010 0.00041 1.95246 A6 1.92470 -0.00002 -0.00009 0.00024 0.00015 1.92486 A7 1.89616 -0.00003 0.00014 -0.00012 0.00001 1.89618 A8 1.90818 -0.00002 -0.00016 -0.00001 -0.00017 1.90802 A9 1.95091 0.00007 0.00033 -0.00025 0.00008 1.95099 A10 1.87681 0.00000 -0.00010 0.00002 -0.00008 1.87674 A11 1.91461 0.00001 -0.00015 0.00069 0.00054 1.91515 A12 1.91557 -0.00005 -0.00007 -0.00032 -0.00039 1.91518 A13 2.01661 0.00001 -0.00004 0.00013 0.00009 2.01670 A14 2.17342 0.00003 0.00008 -0.00005 0.00004 2.17346 A15 2.09305 -0.00003 -0.00004 -0.00010 -0.00015 2.09290 A16 2.12530 0.00002 -0.00005 0.00021 0.00015 2.12545 A17 2.12869 -0.00001 0.00003 -0.00009 -0.00007 2.12862 A18 2.02919 -0.00001 0.00002 -0.00011 -0.00008 2.02911 A19 2.01233 0.00000 0.00039 -0.00064 -0.00025 2.01208 A20 2.18225 -0.00002 -0.00029 0.00032 0.00003 2.18228 A21 2.08859 0.00002 -0.00010 0.00033 0.00022 2.08882 A22 2.12674 -0.00002 -0.00006 -0.00008 -0.00015 2.12659 A23 2.12541 0.00001 -0.00003 0.00016 0.00013 2.12554 A24 2.03102 0.00001 0.00009 -0.00007 0.00002 2.03104 D1 -1.16364 0.00002 -0.00070 -0.00274 -0.00344 -1.16708 D2 0.87985 0.00000 -0.00083 -0.00279 -0.00362 0.87623 D3 3.00438 -0.00002 -0.00081 -0.00336 -0.00418 3.00020 D4 3.07211 0.00002 -0.00060 -0.00288 -0.00348 3.06863 D5 -1.16759 0.00000 -0.00072 -0.00293 -0.00366 -1.17125 D6 0.95694 -0.00003 -0.00071 -0.00350 -0.00422 0.95273 D7 0.93702 -0.00002 -0.00075 -0.00328 -0.00403 0.93298 D8 2.98050 -0.00004 -0.00088 -0.00333 -0.00421 2.97629 D9 -1.17815 -0.00006 -0.00086 -0.00390 -0.00477 -1.18292 D10 1.00217 0.00004 0.00223 -0.00075 0.00149 1.00366 D11 -2.14486 0.00003 0.00190 -0.00035 0.00155 -2.14331 D12 -1.09191 0.00002 0.00208 -0.00035 0.00173 -1.09018 D13 2.04424 0.00001 0.00174 0.00005 0.00180 2.04604 D14 3.06711 -0.00002 0.00181 -0.00063 0.00119 3.06829 D15 -0.07993 -0.00003 0.00148 -0.00023 0.00125 -0.07867 D16 1.01570 0.00000 -0.00019 0.00069 0.00050 1.01619 D17 -2.11043 0.00002 -0.00013 0.00198 0.00185 -2.10858 D18 -1.08875 -0.00002 -0.00047 0.00054 0.00007 -1.08868 D19 2.06832 0.00000 -0.00041 0.00183 0.00141 2.06973 D20 3.13596 -0.00001 -0.00022 0.00029 0.00007 3.13604 D21 0.00984 0.00001 -0.00016 0.00158 0.00142 0.01126 D22 3.13320 -0.00006 -0.00027 -0.00163 -0.00190 3.13130 D23 -0.01113 0.00001 0.00017 -0.00030 -0.00013 -0.01126 D24 0.00771 -0.00003 -0.00021 -0.00029 -0.00050 0.00721 D25 -3.13662 0.00004 0.00023 0.00104 0.00127 -3.13535 D26 -3.13939 0.00003 0.00065 -0.00085 -0.00020 -3.13959 D27 0.00625 -0.00002 0.00070 -0.00163 -0.00093 0.00532 D28 -0.00346 0.00002 0.00031 -0.00044 -0.00013 -0.00358 D29 -3.14100 -0.00003 0.00036 -0.00122 -0.00086 3.14132 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.009484 0.001800 NO RMS Displacement 0.003242 0.001200 NO Predicted change in Energy=-6.166665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306283 0.409659 0.080359 2 1 0 0.975111 -0.378545 0.415466 3 6 0 -0.005924 0.182867 -1.424154 4 1 0 0.906257 0.336451 -1.995385 5 1 0 -0.316662 -0.845001 -1.575122 6 6 0 -1.080763 1.117893 -1.919953 7 1 0 -0.870244 2.166355 -1.809658 8 6 0 -2.224843 0.729450 -2.442352 9 1 0 -2.963689 1.434514 -2.773077 10 1 0 -2.471689 -0.309673 -2.562670 11 1 0 -0.611943 0.331532 0.650462 12 6 0 0.960693 1.747732 0.323166 13 1 0 1.918462 1.884248 -0.150708 14 6 0 0.446702 2.720258 1.046341 15 1 0 0.957266 3.654418 1.183943 16 1 0 -0.505771 2.620676 1.533514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086689 0.000000 3 C 1.553212 2.159124 0.000000 4 H 2.161953 2.515584 1.087183 0.000000 5 H 2.168605 2.418409 1.084372 1.751565 0.000000 6 C 2.535101 3.452554 1.508432 2.136490 2.134411 7 H 2.835906 3.851368 2.197701 2.557147 3.070786 8 C 3.587888 4.431082 2.501816 3.187164 2.621477 9 H 4.459276 5.382206 3.483473 4.097197 3.692971 10 H 3.901304 4.555708 2.760219 3.485657 2.430220 11 H 1.083633 1.754472 2.166423 3.050485 2.534688 12 C 1.509187 2.128328 2.536982 2.714840 3.457947 13 H 2.197027 2.516088 2.866989 2.612101 3.804410 14 C 2.508327 3.206213 3.570234 3.891763 4.490642 15 H 3.488573 4.105566 4.447648 4.595610 5.429559 16 H 2.767614 3.526807 3.865302 4.434482 4.659431 6 7 8 9 10 6 C 0.000000 7 H 1.075061 0.000000 8 C 1.316324 2.073629 0.000000 9 H 2.091287 2.417908 1.073492 0.000000 10 H 2.094208 3.043414 1.074796 1.824424 0.000000 11 H 2.728587 3.079851 3.510739 4.297429 3.767495 12 C 3.097712 2.841921 4.339658 5.008553 4.933783 13 H 3.565512 3.257082 4.873620 5.560079 5.468481 14 C 3.701300 3.193413 4.824049 5.279380 5.542783 15 H 4.496853 3.809957 5.641921 5.996655 6.442737 16 H 3.809909 3.393530 4.726463 5.098536 5.406524 11 12 13 14 15 11 H 0.000000 12 C 2.141478 0.000000 13 H 3.075020 1.077272 0.000000 14 C 2.642624 1.316426 2.073141 0.000000 15 H 3.713299 2.091986 2.416339 1.073436 0.000000 16 H 2.455857 2.092245 3.042340 1.074458 1.825185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0126135 1.9291619 1.6591202 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6577656282 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. 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=4687208. SCF Done: E(RHF) = -231.692661117 A.U. after 8 cycles Convg = 0.9615D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030796 0.000001094 -0.000012306 2 1 0.000005998 -0.000007163 0.000014099 3 6 -0.000011721 -0.000050589 -0.000055247 4 1 -0.000008775 0.000000472 0.000007442 5 1 0.000011630 -0.000002550 0.000008205 6 6 -0.000024178 0.000006307 0.000038883 7 1 0.000010997 0.000019885 -0.000017060 8 6 -0.000004619 0.000018343 0.000037123 9 1 0.000015126 0.000000267 -0.000008934 10 1 0.000010335 -0.000008116 -0.000020298 11 1 0.000002881 -0.000008408 -0.000003967 12 6 0.000050394 -0.000042591 -0.000023311 13 1 -0.000006160 0.000022142 0.000016378 14 6 -0.000019261 0.000049520 0.000025605 15 1 -0.000000312 0.000016832 -0.000017807 16 1 -0.000001538 -0.000015444 0.000011196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055247 RMS 0.000022025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000063020 RMS 0.000017085 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -3.87D-07 DEPred=-6.17D-07 R= 6.28D-01 Trust test= 6.28D-01 RLast= 1.31D-02 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 1 1 -1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00221 0.00325 0.01350 0.01831 Eigenvalues --- 0.02643 0.02913 0.03519 0.04120 0.04643 Eigenvalues --- 0.04829 0.05347 0.05438 0.08853 0.09246 Eigenvalues --- 0.12301 0.12910 0.15487 0.15806 0.15917 Eigenvalues --- 0.15983 0.16131 0.16399 0.18723 0.21376 Eigenvalues --- 0.21901 0.23255 0.27320 0.29327 0.30654 Eigenvalues --- 0.36752 0.36803 0.37129 0.37208 0.37228 Eigenvalues --- 0.37229 0.37275 0.37313 0.37424 0.37564 Eigenvalues --- 0.56901 0.66787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.10471151D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67713 0.27293 0.04576 0.00476 -0.00059 Iteration 1 RMS(Cart)= 0.00122089 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05355 0.00001 0.00000 0.00003 0.00003 2.05357 R2 2.93514 0.00001 -0.00022 0.00030 0.00008 2.93523 R3 2.04777 0.00000 0.00002 -0.00002 0.00000 2.04777 R4 2.85195 0.00004 0.00013 -0.00002 0.00011 2.85206 R5 2.05448 -0.00001 -0.00001 0.00000 -0.00001 2.05447 R6 2.04917 0.00000 0.00002 -0.00004 -0.00001 2.04915 R7 2.85052 0.00001 0.00005 0.00000 0.00004 2.85057 R8 2.03157 0.00002 0.00002 0.00001 0.00003 2.03160 R9 2.48749 -0.00002 -0.00004 0.00002 -0.00002 2.48747 R10 2.02861 -0.00001 -0.00001 -0.00001 -0.00001 2.02859 R11 2.03107 0.00001 0.00001 0.00001 0.00002 2.03109 R12 2.03575 -0.00001 -0.00004 0.00002 -0.00002 2.03573 R13 2.48768 0.00006 0.00006 -0.00001 0.00005 2.48774 R14 2.02850 0.00001 0.00000 0.00004 0.00004 2.02854 R15 2.03043 0.00001 0.00002 -0.00001 0.00001 2.03045 A1 1.89285 0.00001 0.00004 0.00009 0.00014 1.89299 A2 1.88283 -0.00001 -0.00005 0.00001 -0.00004 1.88279 A3 1.90349 0.00001 0.00016 -0.00015 0.00000 1.90350 A4 1.90578 0.00000 -0.00002 -0.00001 -0.00003 1.90575 A5 1.95246 -0.00002 -0.00004 0.00003 0.00000 1.95246 A6 1.92486 0.00000 -0.00009 0.00003 -0.00007 1.92479 A7 1.89618 0.00002 0.00003 -0.00006 -0.00002 1.89615 A8 1.90802 0.00001 0.00002 0.00001 0.00003 1.90805 A9 1.95099 -0.00006 0.00006 -0.00023 -0.00017 1.95082 A10 1.87674 -0.00001 0.00000 0.00003 0.00002 1.87676 A11 1.91515 0.00001 -0.00021 0.00015 -0.00007 1.91509 A12 1.91518 0.00004 0.00010 0.00010 0.00021 1.91539 A13 2.01670 0.00000 -0.00005 0.00004 -0.00001 2.01670 A14 2.17346 0.00001 0.00002 0.00003 0.00005 2.17350 A15 2.09290 -0.00001 0.00004 -0.00007 -0.00003 2.09287 A16 2.12545 -0.00001 -0.00006 0.00003 -0.00003 2.12542 A17 2.12862 0.00000 0.00003 -0.00004 -0.00001 2.12862 A18 2.02911 0.00001 0.00003 0.00000 0.00004 2.02914 A19 2.01208 0.00003 0.00019 0.00002 0.00021 2.01229 A20 2.18228 -0.00001 -0.00009 0.00002 -0.00007 2.18220 A21 2.08882 -0.00002 -0.00009 -0.00005 -0.00014 2.08868 A22 2.12659 0.00000 0.00003 -0.00002 0.00000 2.12660 A23 2.12554 -0.00001 -0.00005 -0.00003 -0.00009 2.12546 A24 2.03104 0.00001 0.00003 0.00006 0.00009 2.03113 D1 -1.16708 0.00000 0.00091 0.00047 0.00137 -1.16571 D2 0.87623 0.00000 0.00093 0.00048 0.00141 0.87763 D3 3.00020 0.00002 0.00111 0.00046 0.00158 3.00178 D4 3.06863 0.00000 0.00095 0.00041 0.00136 3.06999 D5 -1.17125 0.00000 0.00098 0.00042 0.00140 -1.16985 D6 0.95273 0.00002 0.00116 0.00041 0.00157 0.95430 D7 0.93298 0.00000 0.00111 0.00036 0.00147 0.93445 D8 2.97629 0.00001 0.00113 0.00037 0.00150 2.97780 D9 -1.18292 0.00002 0.00132 0.00036 0.00167 -1.18124 D10 1.00366 0.00001 -0.00024 0.00069 0.00045 1.00411 D11 -2.14331 0.00000 -0.00033 0.00027 -0.00006 -2.14336 D12 -1.09018 0.00000 -0.00038 0.00065 0.00028 -1.08991 D13 2.04604 -0.00001 -0.00046 0.00023 -0.00023 2.04581 D14 3.06829 0.00001 -0.00027 0.00063 0.00036 3.06865 D15 -0.07867 0.00000 -0.00035 0.00021 -0.00015 -0.07882 D16 1.01619 0.00000 -0.00040 0.00033 -0.00007 1.01613 D17 -2.10858 -0.00001 -0.00082 0.00016 -0.00066 -2.10924 D18 -1.08868 0.00002 -0.00033 0.00045 0.00011 -1.08857 D19 2.06973 0.00000 -0.00075 0.00028 -0.00047 2.06926 D20 3.13604 0.00000 -0.00026 0.00026 0.00000 3.13604 D21 0.01126 -0.00001 -0.00068 0.00009 -0.00059 0.01067 D22 3.13130 0.00002 0.00054 -0.00004 0.00051 3.13181 D23 -0.01126 -0.00001 0.00010 -0.00017 -0.00007 -0.01133 D24 0.00721 0.00001 0.00011 -0.00022 -0.00011 0.00711 D25 -3.13535 -0.00003 -0.00034 -0.00035 -0.00068 -3.13603 D26 -3.13959 0.00002 0.00024 0.00043 0.00068 -3.13891 D27 0.00532 0.00002 0.00045 0.00010 0.00055 0.00587 D28 -0.00358 0.00001 0.00015 0.00000 0.00015 -0.00343 D29 3.14132 0.00001 0.00036 -0.00034 0.00003 3.14135 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003535 0.001800 NO RMS Displacement 0.001221 0.001200 NO Predicted change in Energy=-1.118963D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306856 0.409246 0.080449 2 1 0 0.976422 -0.378412 0.415412 3 6 0 -0.006018 0.182087 -1.423915 4 1 0 0.906073 0.334883 -1.995489 5 1 0 -0.317495 -0.845618 -1.574421 6 6 0 -1.080265 1.117921 -1.919545 7 1 0 -0.868800 2.166245 -1.809585 8 6 0 -2.224617 0.730385 -2.441996 9 1 0 -2.962757 1.436053 -2.772983 10 1 0 -2.472164 -0.308551 -2.562566 11 1 0 -0.611023 0.330540 0.651028 12 6 0 0.960372 1.747905 0.322799 13 1 0 1.917653 1.885447 -0.151745 14 6 0 0.445816 2.720141 1.046016 15 1 0 0.955395 3.654978 1.182821 16 1 0 -0.506203 2.619584 1.533892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086704 0.000000 3 C 1.553256 2.159276 0.000000 4 H 2.161969 2.515191 1.087177 0.000000 5 H 2.168661 2.419078 1.084365 1.751571 0.000000 6 C 2.535015 3.452680 1.508456 2.136459 2.134575 7 H 2.835743 3.851069 2.197729 2.557073 3.070921 8 C 3.588066 4.431801 2.501859 3.187007 2.621752 9 H 4.459459 5.382869 3.483492 4.096940 3.693234 10 H 3.901757 4.556970 2.760276 3.485408 2.430528 11 H 1.083631 1.754454 2.166439 3.050517 2.534191 12 C 1.509247 2.128394 2.537067 2.715519 3.458143 13 H 2.197214 2.516474 2.867118 2.612841 3.805077 14 C 2.508359 3.206281 3.570215 3.892563 4.490431 15 H 3.488639 4.105801 4.447512 4.596425 5.429364 16 H 2.767518 3.526636 3.865255 4.435191 4.658846 6 7 8 9 10 6 C 0.000000 7 H 1.075077 0.000000 8 C 1.316314 2.073615 0.000000 9 H 2.091253 2.417845 1.073485 0.000000 10 H 2.094202 3.043414 1.074804 1.824445 0.000000 11 H 2.729102 3.080727 3.511461 4.298448 3.768218 12 C 3.096641 2.840412 4.338617 5.007201 4.933219 13 H 3.563948 3.254474 4.872147 5.557989 5.467739 14 C 3.700079 3.192095 4.822507 5.277500 5.541610 15 H 4.495024 3.807691 5.639594 5.993657 6.440935 16 H 3.809300 3.393498 4.725432 5.097506 5.405547 11 12 13 14 15 11 H 0.000000 12 C 2.141482 0.000000 13 H 3.075123 1.077263 0.000000 14 C 2.642559 1.316454 2.073077 0.000000 15 H 3.713268 2.092030 2.416246 1.073456 0.000000 16 H 2.455639 2.092227 3.042270 1.074465 1.825256 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0075397 1.9301790 1.6595777 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6636146619 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. 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=4687208. SCF Done: E(RHF) = -231.692661221 A.U. after 8 cycles Convg = 0.2106D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005293 0.000000289 0.000010940 2 1 -0.000002866 -0.000009356 -0.000003331 3 6 -0.000001141 0.000002636 -0.000005849 4 1 -0.000004406 0.000002563 0.000004533 5 1 0.000001407 0.000001142 0.000007278 6 6 -0.000000615 -0.000002964 -0.000011676 7 1 -0.000001544 -0.000000992 0.000005897 8 6 0.000005699 0.000002123 0.000002650 9 1 0.000002270 0.000000329 0.000001120 10 1 -0.000001871 -0.000001461 0.000001970 11 1 -0.000000530 -0.000001442 -0.000005336 12 6 0.000008976 -0.000005663 -0.000032877 13 1 0.000000788 -0.000002442 0.000007918 14 6 -0.000010516 0.000018916 0.000012677 15 1 -0.000000829 -0.000004461 0.000000326 16 1 -0.000000116 0.000000783 0.000003758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032877 RMS 0.000007362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024941 RMS 0.000004374 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.04D-07 DEPred=-1.12D-07 R= 9.28D-01 Trust test= 9.28D-01 RLast= 4.81D-03 DXMaxT set to 1.70D+00 ITU= 0 0 1 1 1 1 1 1 -1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00205 0.00223 0.00331 0.01386 0.01941 Eigenvalues --- 0.02659 0.02956 0.03485 0.04172 0.04638 Eigenvalues --- 0.04923 0.05337 0.05414 0.08712 0.09485 Eigenvalues --- 0.12436 0.12803 0.15457 0.15810 0.15877 Eigenvalues --- 0.15980 0.16100 0.16348 0.18733 0.21340 Eigenvalues --- 0.22159 0.22905 0.27321 0.29300 0.30903 Eigenvalues --- 0.36760 0.36790 0.37059 0.37197 0.37225 Eigenvalues --- 0.37230 0.37251 0.37335 0.37392 0.37601 Eigenvalues --- 0.56834 0.66042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.79733312D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.79811 0.13085 0.06000 0.00998 0.00106 Iteration 1 RMS(Cart)= 0.00015136 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R2 2.93523 -0.00001 -0.00007 0.00005 -0.00002 2.93521 R3 2.04777 0.00000 0.00000 -0.00001 0.00000 2.04776 R4 2.85206 0.00000 0.00001 0.00000 0.00000 2.85207 R5 2.05447 -0.00001 0.00000 -0.00001 -0.00001 2.05445 R6 2.04915 0.00000 0.00001 -0.00001 -0.00001 2.04915 R7 2.85057 0.00000 0.00000 -0.00001 -0.00001 2.85056 R8 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R9 2.48747 -0.00001 -0.00001 0.00000 -0.00001 2.48746 R10 2.02859 0.00000 0.00000 -0.00001 0.00000 2.02859 R11 2.03109 0.00000 0.00000 0.00001 0.00000 2.03109 R12 2.03573 0.00000 -0.00001 0.00000 -0.00001 2.03572 R13 2.48774 0.00002 0.00000 0.00003 0.00004 2.48778 R14 2.02854 0.00000 -0.00001 0.00000 -0.00001 2.02853 R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A1 1.89299 0.00000 -0.00002 0.00000 -0.00002 1.89297 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88278 A3 1.90350 0.00001 0.00003 0.00004 0.00007 1.90357 A4 1.90575 0.00000 0.00000 -0.00004 -0.00004 1.90571 A5 1.95246 0.00000 -0.00001 -0.00001 -0.00002 1.95244 A6 1.92479 0.00000 -0.00001 0.00002 0.00002 1.92481 A7 1.89615 0.00000 0.00001 -0.00002 0.00000 1.89615 A8 1.90805 -0.00001 0.00000 -0.00005 -0.00005 1.90800 A9 1.95082 0.00000 0.00005 -0.00005 0.00000 1.95082 A10 1.87676 0.00000 -0.00001 0.00003 0.00003 1.87679 A11 1.91509 0.00000 -0.00003 0.00003 0.00000 1.91508 A12 1.91539 0.00000 -0.00002 0.00006 0.00004 1.91542 A13 2.01670 0.00000 -0.00001 -0.00001 -0.00002 2.01668 A14 2.17350 0.00000 0.00000 0.00002 0.00001 2.17352 A15 2.09287 0.00000 0.00001 -0.00001 0.00000 2.09288 A16 2.12542 0.00000 -0.00001 -0.00001 -0.00002 2.12541 A17 2.12862 0.00000 0.00001 0.00001 0.00001 2.12863 A18 2.02914 0.00000 0.00000 0.00000 0.00000 2.02915 A19 2.01229 0.00000 0.00000 0.00002 0.00002 2.01231 A20 2.18220 0.00000 -0.00001 -0.00002 -0.00002 2.18218 A21 2.08868 0.00000 0.00001 0.00000 0.00000 2.08868 A22 2.12660 0.00000 0.00000 -0.00002 -0.00002 2.12658 A23 2.12546 0.00000 0.00001 0.00001 0.00002 2.12547 A24 2.03113 0.00000 -0.00001 0.00001 0.00000 2.03113 D1 -1.16571 0.00000 -0.00008 -0.00007 -0.00015 -1.16585 D2 0.87763 0.00000 -0.00008 -0.00007 -0.00014 0.87749 D3 3.00178 0.00000 -0.00007 -0.00006 -0.00013 3.00165 D4 3.06999 0.00000 -0.00006 -0.00004 -0.00011 3.06988 D5 -1.16985 0.00000 -0.00007 -0.00004 -0.00010 -1.16996 D6 0.95430 0.00000 -0.00006 -0.00004 -0.00010 0.95420 D7 0.93445 0.00000 -0.00005 -0.00003 -0.00009 0.93437 D8 2.97780 0.00000 -0.00005 -0.00003 -0.00008 2.97772 D9 -1.18124 0.00000 -0.00005 -0.00003 -0.00007 -1.18131 D10 1.00411 -0.00001 -0.00014 -0.00019 -0.00032 1.00379 D11 -2.14336 0.00000 -0.00005 -0.00014 -0.00019 -2.14355 D12 -1.08991 0.00000 -0.00013 -0.00020 -0.00033 -1.09024 D13 2.04581 0.00000 -0.00005 -0.00015 -0.00020 2.04561 D14 3.06865 0.00000 -0.00013 -0.00015 -0.00028 3.06838 D15 -0.07882 0.00001 -0.00004 -0.00010 -0.00014 -0.07896 D16 1.01613 0.00000 -0.00008 -0.00005 -0.00013 1.01599 D17 -2.10924 0.00000 -0.00005 0.00009 0.00003 -2.10920 D18 -1.08857 0.00000 -0.00010 -0.00002 -0.00012 -1.08869 D19 2.06926 0.00000 -0.00008 0.00012 0.00005 2.06930 D20 3.13604 0.00000 -0.00006 -0.00011 -0.00017 3.13586 D21 0.01067 0.00000 -0.00004 0.00003 -0.00001 0.01067 D22 3.13181 0.00000 0.00002 -0.00009 -0.00007 3.13174 D23 -0.01133 0.00000 0.00004 -0.00007 -0.00003 -0.01136 D24 0.00711 0.00000 0.00005 0.00006 0.00010 0.00721 D25 -3.13603 0.00000 0.00006 0.00008 0.00014 -3.13589 D26 -3.13891 0.00000 -0.00009 0.00003 -0.00005 -3.13896 D27 0.00587 0.00000 -0.00002 0.00001 -0.00001 0.00587 D28 -0.00343 0.00000 0.00001 0.00009 0.00009 -0.00334 D29 3.14135 0.00000 0.00007 0.00006 0.00013 3.14148 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-4.862825D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5533 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0844 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5085 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0751 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3163 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0735 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4601 -DE/DX = 0.0 ! ! A2 A(2,1,11) 107.8757 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.0625 -DE/DX = 0.0 ! ! A4 A(3,1,11) 109.1915 -DE/DX = 0.0 ! ! A5 A(3,1,12) 111.8675 -DE/DX = 0.0 ! ! A6 A(11,1,12) 110.2824 -DE/DX = 0.0 ! ! A7 A(1,3,4) 108.6416 -DE/DX = 0.0 ! ! A8 A(1,3,5) 109.3229 -DE/DX = 0.0 ! ! A9 A(1,3,6) 111.7739 -DE/DX = 0.0 ! ! A10 A(4,3,5) 107.5305 -DE/DX = 0.0 ! ! A11 A(4,3,6) 109.7263 -DE/DX = 0.0 ! ! A12 A(5,3,6) 109.7436 -DE/DX = 0.0 ! ! A13 A(3,6,7) 115.5481 -DE/DX = 0.0 ! ! A14 A(3,6,8) 124.5327 -DE/DX = 0.0 ! ! A15 A(7,6,8) 119.9128 -DE/DX = 0.0 ! ! A16 A(6,8,9) 121.7778 -DE/DX = 0.0 ! ! A17 A(6,8,10) 121.9608 -DE/DX = 0.0 ! ! A18 A(9,8,10) 116.2614 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.2958 -DE/DX = 0.0 ! ! A20 A(1,12,14) 125.031 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6724 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8451 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7796 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3751 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -66.7901 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 50.2848 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 171.9894 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) 175.8975 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) -67.0275 -DE/DX = 0.0 ! ! D6 D(11,1,3,6) 54.6771 -DE/DX = 0.0 ! ! D7 D(12,1,3,4) 53.5403 -DE/DX = 0.0 ! ! D8 D(12,1,3,5) 170.6152 -DE/DX = 0.0 ! ! D9 D(12,1,3,6) -67.6801 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 57.5312 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -122.8056 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -62.4471 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 117.2161 -DE/DX = 0.0 ! ! D14 D(11,1,12,13) 175.821 -DE/DX = 0.0 ! ! D15 D(11,1,12,14) -4.5159 -DE/DX = 0.0 ! ! D16 D(1,3,6,7) 58.2198 -DE/DX = 0.0 ! ! D17 D(1,3,6,8) -120.8504 -DE/DX = 0.0 ! ! D18 D(4,3,6,7) -62.3702 -DE/DX = 0.0 ! ! D19 D(4,3,6,8) 118.5597 -DE/DX = 0.0 ! ! D20 D(5,3,6,7) 179.6817 -DE/DX = 0.0 ! ! D21 D(5,3,6,8) 0.6115 -DE/DX = 0.0 ! ! D22 D(3,6,8,9) 179.4393 -DE/DX = 0.0 ! ! D23 D(3,6,8,10) -0.6492 -DE/DX = 0.0 ! ! D24 D(7,6,8,9) 0.4072 -DE/DX = 0.0 ! ! D25 D(7,6,8,10) -179.6814 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) -179.8463 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) 0.3366 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1968 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306856 0.409246 0.080449 2 1 0 0.976422 -0.378412 0.415412 3 6 0 -0.006018 0.182087 -1.423915 4 1 0 0.906073 0.334883 -1.995489 5 1 0 -0.317495 -0.845618 -1.574421 6 6 0 -1.080265 1.117921 -1.919545 7 1 0 -0.868800 2.166245 -1.809585 8 6 0 -2.224617 0.730385 -2.441996 9 1 0 -2.962757 1.436053 -2.772983 10 1 0 -2.472164 -0.308551 -2.562566 11 1 0 -0.611023 0.330540 0.651028 12 6 0 0.960372 1.747905 0.322799 13 1 0 1.917653 1.885447 -0.151745 14 6 0 0.445816 2.720141 1.046016 15 1 0 0.955395 3.654978 1.182821 16 1 0 -0.506203 2.619584 1.533892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086704 0.000000 3 C 1.553256 2.159276 0.000000 4 H 2.161969 2.515191 1.087177 0.000000 5 H 2.168661 2.419078 1.084365 1.751571 0.000000 6 C 2.535015 3.452680 1.508456 2.136459 2.134575 7 H 2.835743 3.851069 2.197729 2.557073 3.070921 8 C 3.588066 4.431801 2.501859 3.187007 2.621752 9 H 4.459459 5.382869 3.483492 4.096940 3.693234 10 H 3.901757 4.556970 2.760276 3.485408 2.430528 11 H 1.083631 1.754454 2.166439 3.050517 2.534191 12 C 1.509247 2.128394 2.537067 2.715519 3.458143 13 H 2.197214 2.516474 2.867118 2.612841 3.805077 14 C 2.508359 3.206281 3.570215 3.892563 4.490431 15 H 3.488639 4.105801 4.447512 4.596425 5.429364 16 H 2.767518 3.526636 3.865255 4.435191 4.658846 6 7 8 9 10 6 C 0.000000 7 H 1.075077 0.000000 8 C 1.316314 2.073615 0.000000 9 H 2.091253 2.417845 1.073485 0.000000 10 H 2.094202 3.043414 1.074804 1.824445 0.000000 11 H 2.729102 3.080727 3.511461 4.298448 3.768218 12 C 3.096641 2.840412 4.338617 5.007201 4.933219 13 H 3.563948 3.254474 4.872147 5.557989 5.467739 14 C 3.700079 3.192095 4.822507 5.277500 5.541610 15 H 4.495024 3.807691 5.639594 5.993657 6.440935 16 H 3.809300 3.393498 4.725432 5.097506 5.405547 11 12 13 14 15 11 H 0.000000 12 C 2.141482 0.000000 13 H 3.075123 1.077263 0.000000 14 C 2.642559 1.316454 2.073077 0.000000 15 H 3.713268 2.092030 2.416246 1.073456 0.000000 16 H 2.455639 2.092227 3.042270 1.074465 1.825256 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0075397 1.9301790 1.6595777 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17352 -11.16858 -11.16831 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52245 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43552 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87431 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01303 1.02700 1.04078 Alpha virt. eigenvalues -- 1.08678 1.10365 1.11574 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40006 1.40323 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53735 1.59663 1.63880 1.66022 Alpha virt. eigenvalues -- 1.73926 1.77059 2.01322 2.08159 2.33002 Alpha virt. eigenvalues -- 2.48419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455932 0.386849 0.248872 -0.048717 -0.037503 -0.090463 2 H 0.386849 0.503833 -0.044834 -0.000458 -0.002191 0.004085 3 C 0.248872 -0.044834 5.462587 0.383744 0.393966 0.265658 4 H -0.048717 -0.000458 0.383744 0.514265 -0.023286 -0.048370 5 H -0.037503 -0.002191 0.393966 -0.023286 0.491666 -0.050610 6 C -0.090463 0.004085 0.265658 -0.048370 -0.050610 5.290705 7 H -0.001727 0.000020 -0.039528 -0.000048 0.002172 0.394987 8 C 0.000541 -0.000026 -0.080360 0.000664 0.001973 0.544569 9 H -0.000070 0.000001 0.002671 -0.000066 0.000058 -0.051771 10 H 0.000012 -0.000001 -0.001840 0.000083 0.002396 -0.054820 11 H 0.388730 -0.021920 -0.041336 0.003157 -0.000745 -0.000313 12 C 0.270159 -0.048704 -0.091470 -0.001454 0.003525 -0.000170 13 H -0.040634 -0.000654 0.000038 0.001979 -0.000037 0.000154 14 C -0.078899 0.001060 0.000614 0.000180 -0.000048 0.000110 15 H 0.002579 -0.000063 -0.000071 0.000000 0.000001 0.000002 16 H -0.001786 0.000055 0.000001 0.000006 0.000000 0.000066 7 8 9 10 11 12 1 C -0.001727 0.000541 -0.000070 0.000012 0.388730 0.270159 2 H 0.000020 -0.000026 0.000001 -0.000001 -0.021920 -0.048704 3 C -0.039528 -0.080360 0.002671 -0.001840 -0.041336 -0.091470 4 H -0.000048 0.000664 -0.000066 0.000083 0.003157 -0.001454 5 H 0.002172 0.001973 0.000058 0.002396 -0.000745 0.003525 6 C 0.394987 0.544569 -0.051771 -0.054820 -0.000313 -0.000170 7 H 0.441876 -0.038969 -0.001941 0.002189 0.000338 0.004259 8 C -0.038969 5.195732 0.396777 0.399797 0.000862 0.000198 9 H -0.001941 0.396777 0.467842 -0.021972 -0.000011 0.000001 10 H 0.002189 0.399797 -0.021972 0.472548 0.000046 -0.000001 11 H 0.000338 0.000862 -0.000011 0.000046 0.489416 -0.048856 12 C 0.004259 0.000198 0.000001 -0.000001 -0.048856 5.288897 13 H 0.000078 0.000000 0.000000 0.000000 0.002209 0.397755 14 C 0.001673 0.000054 0.000000 0.000000 0.001850 0.541981 15 H 0.000035 0.000000 0.000000 0.000000 0.000054 -0.051578 16 H 0.000050 0.000004 0.000000 0.000000 0.002248 -0.054383 13 14 15 16 1 C -0.040634 -0.078899 0.002579 -0.001786 2 H -0.000654 0.001060 -0.000063 0.000055 3 C 0.000038 0.000614 -0.000071 0.000001 4 H 0.001979 0.000180 0.000000 0.000006 5 H -0.000037 -0.000048 0.000001 0.000000 6 C 0.000154 0.000110 0.000002 0.000066 7 H 0.000078 0.001673 0.000035 0.000050 8 C 0.000000 0.000054 0.000000 0.000004 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.002209 0.001850 0.000054 0.002248 12 C 0.397755 0.541981 -0.051578 -0.054383 13 H 0.460415 -0.041058 -0.002096 0.002299 14 C -0.041058 5.195645 0.395995 0.399410 15 H -0.002096 0.395995 0.466343 -0.021369 16 H 0.002299 0.399410 -0.021369 0.464957 Mulliken atomic charges: 1 1 C -0.453875 2 H 0.222949 3 C -0.458712 4 H 0.218319 5 H 0.218666 6 C -0.203819 7 H 0.234535 8 C -0.421816 9 H 0.208481 10 H 0.201565 11 H 0.224270 12 C -0.210160 13 H 0.219553 14 C -0.418567 15 H 0.210167 16 H 0.208443 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006656 3 C -0.021726 6 C 0.030716 8 C -0.011770 12 C 0.009393 14 C 0.000043 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1082.5350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2832 Y= -0.1727 Z= 0.0769 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0952 YY= -37.4198 ZZ= -41.8495 XY= 0.5537 XZ= -0.8861 YZ= 0.7554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0263 YY= 1.7017 ZZ= -2.7280 XY= 0.5537 XZ= -0.8861 YZ= 0.7554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.7000 YYY= -126.7619 ZZZ= 93.3429 XYY= 11.2289 XXY= -42.6034 XXZ= 22.6803 XZZ= 7.5564 YZZ= -46.8951 YYZ= 29.6771 XYZ= -1.7289 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.7643 YYYY= -539.5028 ZZZZ= -629.6572 XXXY= -4.1306 XXXZ= -152.5914 YYYX= 4.8332 YYYZ= 20.9776 ZZZX= -174.1687 ZZZY= 14.1799 XXYY= -146.5064 XXZZ= -144.7031 YYZZ= -185.4601 XXYZ= -3.7670 YYXZ= -50.0243 ZZXY= -6.4635 N-N= 2.176636146619D+02 E-N=-9.735439747426D+02 KE= 2.312810147282D+02 1|1|UNPC-CHWS-273|FOpt|RHF|3-21G|C6H10|LEB09|29-Jan-2013|0||# opt hf/3 -21g geom=connectivity nosymm||gauche2 optimisation||0,1|C,0.306856159 8,0.4092460079,0.0804489966|H,0.9764219801,-0.3784124406,0.4154121854| C,-0.0060184725,0.1820869918,-1.4239150897|H,0.9060732446,0.3348826614 ,-1.9954889971|H,-0.3174953276,-0.8456177185,-1.5744205307|C,-1.080264 9195,1.1179208634,-1.9195446739|H,-0.8687996335,2.1662447123,-1.809584 8988|C,-2.2246172629,0.7303848805,-2.4419957971|H,-2.9627567157,1.4360 526261,-2.7729828491|H,-2.4721635544,-0.3085512071,-2.5625659465|H,-0. 6110231351,0.330539504,0.6510277093|C,0.9603722238,1.7479054401,0.3227 989725|H,1.9176527549,1.8854468183,-0.1517445614|C,0.4458163131,2.7201 406189,1.0460162484|H,0.9553951515,3.6549780753,1.1828211825|H,-0.5062 033564,2.6195844261,1.5338917696||Version=EM64W-G09RevC.01|HF=-231.692 6612|RMSD=2.106e-009|RMSF=7.362e-006|Dipole=0.1114046,-0.0679459,0.030 2713|Quadrupole=0.7630072,1.2651788,-2.028186,0.4116797,-0.6588208,0.5 616288|PG=C01 [X(C6H10)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 29 18:57:36 2013.