Entering Link 1 = C:\G09W\l1.exe PID= 3604. 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 30-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\nht10\Desktop\module 3\hxdn anti2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- hxdn anti2 ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.3254 0.96198 1.28619 H 1.14803 1.64562 1.3148 H -0.24755 1.13034 0.39834 C -0.56693 1.18055 2.52213 H 0.00602 1.01218 3.40998 H -1.38956 0.4969 2.49352 C 0.8584 -0.48284 1.28689 C 0.15553 -1.46467 0.67163 H 1.78369 -0.71151 1.77317 H 0.52586 -2.46854 0.67212 H -0.76975 -1.23601 0.18535 C -1.09993 2.62537 2.52143 C -1.36605 3.25001 3.69427 H -1.26015 3.13605 1.59491 H -1.73639 4.25388 3.69378 H -1.20584 2.73932 4.62079 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -30.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 150.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 90.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -90.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) -150.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 30.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -30.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 150.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -180.0 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 180.0 estimate D2E/DX2 ! ! D26 D(4,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(4,12,13,16) 0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325403 0.961979 1.286187 2 1 0 1.148027 1.645624 1.314803 3 1 0 -0.247552 1.130341 0.398337 4 6 0 -0.566934 1.180547 2.522133 5 1 0 0.006021 1.012185 3.409982 6 1 0 -1.389558 0.496901 2.493517 7 6 0 0.858403 -0.482843 1.286894 8 6 0 0.155533 -1.464673 0.671629 9 1 0 1.783686 -0.711508 1.773169 10 1 0 0.525864 -2.468543 0.672121 11 1 0 -0.769750 -1.236008 0.185354 12 6 0 -1.099934 2.625369 2.521425 13 6 0 -1.366054 3.250008 3.694274 14 1 0 -1.260150 3.136054 1.594909 15 1 0 -1.736386 4.253877 3.693782 16 1 0 -1.205836 2.739323 4.620789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 C 2.509019 3.327561 2.640315 3.308098 3.695370 9 H 2.272510 2.483995 3.067328 3.109057 2.968226 10 H 3.490808 4.210284 3.691219 4.234691 4.458877 11 H 2.691159 3.641061 2.432624 3.367701 4.006797 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 3.727598 3.815302 4.075197 2.509019 2.640315 14 H 2.708485 2.845902 2.545589 2.272510 3.067328 15 H 4.569911 4.558768 4.778395 3.490808 3.691218 16 H 4.077158 4.203141 4.619116 2.691159 2.432624 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 3.091012 1.355200 0.000000 9 H 3.471114 1.070000 2.105120 0.000000 10 H 3.972428 2.105120 1.070000 2.425200 0.000000 11 H 2.952076 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 3.875582 4.661157 4.473243 5.657834 13 C 3.003658 4.967682 5.803432 5.413420 6.739034 14 H 2.790944 4.204707 4.901356 4.909221 5.954233 15 H 3.959267 5.912915 6.739034 6.382375 7.709678 16 H 3.096369 5.075263 5.926447 5.380931 6.761112 11 12 13 14 15 11 H 0.000000 12 C 4.525095 0.000000 13 C 5.726468 1.355200 0.000000 14 H 4.619769 1.070000 2.105120 0.000000 15 H 6.586524 2.105120 1.070000 2.425200 0.000000 16 H 5.972145 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595332 0.696569 0.227119 2 1 0 0.315466 1.316777 1.052902 3 1 0 0.690383 1.296755 -0.653587 4 6 0 -0.485301 -0.377345 0.002302 5 1 0 -0.580352 -0.977531 0.883008 6 1 0 -0.205435 -0.997552 -0.823480 7 6 0 1.941959 0.014029 0.530982 8 6 0 2.786302 -0.299737 -0.481541 9 1 0 2.210951 -0.212469 1.541548 10 1 0 3.721945 -0.773970 -0.270415 11 1 0 2.517310 -0.073239 -1.492106 12 6 0 -1.831928 0.305195 -0.301561 13 6 0 -2.992610 -0.298808 0.051376 14 1 0 -1.851154 1.256320 -0.791350 15 1 0 -3.928254 0.175424 -0.159751 16 1 0 -2.973384 -1.249932 0.541166 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7926538 1.3899082 1.3739649 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4955653882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.681601358 A.U. after 12 cycles Convg = 0.3376D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17793 -11.17662 -11.16580 -11.16496 -11.16074 Alpha occ. eigenvalues -- -11.15931 -1.09411 -1.04126 -0.96917 -0.85968 Alpha occ. eigenvalues -- -0.76614 -0.75412 -0.65818 -0.62987 -0.61174 Alpha occ. eigenvalues -- -0.57092 -0.55844 -0.52154 -0.50214 -0.49563 Alpha occ. eigenvalues -- -0.45929 -0.35651 -0.34802 Alpha virt. eigenvalues -- 0.17283 0.18593 0.28247 0.29655 0.30385 Alpha virt. eigenvalues -- 0.31334 0.33035 0.35136 0.36800 0.37259 Alpha virt. eigenvalues -- 0.38891 0.40052 0.45470 0.48680 0.51757 Alpha virt. eigenvalues -- 0.56786 0.57710 0.86749 0.90757 0.94198 Alpha virt. eigenvalues -- 0.95248 0.98243 0.99559 1.01932 1.04224 Alpha virt. eigenvalues -- 1.06356 1.09526 1.10121 1.10249 1.13164 Alpha virt. eigenvalues -- 1.19268 1.20320 1.30738 1.31500 1.33971 Alpha virt. eigenvalues -- 1.36654 1.38230 1.39160 1.41018 1.41265 Alpha virt. eigenvalues -- 1.45967 1.47229 1.62350 1.65425 1.69317 Alpha virt. eigenvalues -- 1.75338 1.78039 1.98634 2.11070 2.22746 Alpha virt. eigenvalues -- 2.54810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457481 0.385378 0.394312 0.232312 -0.043749 -0.046427 2 H 0.385378 0.494166 -0.022510 -0.046211 -0.001125 0.003235 3 H 0.394312 -0.022510 0.488976 -0.046473 0.002982 -0.001330 4 C 0.232312 -0.046211 -0.046473 5.458861 0.391464 0.382899 5 H -0.043749 -0.001125 0.002982 0.391464 0.486066 -0.021253 6 H -0.046427 0.003235 -0.001330 0.382899 -0.021253 0.488902 7 C 0.283644 -0.041394 -0.044267 -0.089882 0.000062 -0.000689 8 C -0.091347 0.002590 -0.000161 0.000159 0.000377 0.002413 9 H -0.030773 -0.001198 0.001584 0.000992 0.000362 0.000082 10 H 0.002514 -0.000052 0.000047 -0.000054 -0.000002 -0.000016 11 H -0.002014 0.000059 0.001508 0.000293 0.000004 0.000372 12 C -0.080226 0.000229 -0.000942 0.266615 -0.045283 -0.045806 13 C 0.002987 0.000128 0.000065 -0.083816 -0.000142 -0.001346 14 H -0.002126 0.000606 0.001777 -0.032788 0.001743 0.001113 15 H -0.000073 -0.000003 0.000001 0.002619 0.000062 -0.000057 16 H 0.000019 0.000008 0.000002 -0.001556 0.001599 0.000264 7 8 9 10 11 12 1 C 0.283644 -0.091347 -0.030773 0.002514 -0.002014 -0.080226 2 H -0.041394 0.002590 -0.001198 -0.000052 0.000059 0.000229 3 H -0.044267 -0.000161 0.001584 0.000047 0.001508 -0.000942 4 C -0.089882 0.000159 0.000992 -0.000054 0.000293 0.266615 5 H 0.000062 0.000377 0.000362 -0.000002 0.000004 -0.045283 6 H -0.000689 0.002413 0.000082 -0.000016 0.000372 -0.045806 7 C 5.292465 0.527232 0.399640 -0.050282 -0.054272 0.005113 8 C 0.527232 5.223704 -0.039408 0.394095 0.400369 -0.000038 9 H 0.399640 -0.039408 0.443607 -0.001317 0.001969 -0.000031 10 H -0.050282 0.394095 -0.001317 0.462690 -0.018896 0.000001 11 H -0.054272 0.400369 0.001969 -0.018896 0.463758 -0.000006 12 C 0.005113 -0.000038 -0.000031 0.000001 -0.000006 5.294983 13 C -0.000085 -0.000001 0.000001 0.000000 0.000000 0.538988 14 H 0.000009 0.000001 0.000000 0.000000 0.000000 0.398083 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051103 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054006 13 14 15 16 1 C 0.002987 -0.002126 -0.000073 0.000019 2 H 0.000128 0.000606 -0.000003 0.000008 3 H 0.000065 0.001777 0.000001 0.000002 4 C -0.083816 -0.032788 0.002619 -0.001556 5 H -0.000142 0.001743 0.000062 0.001599 6 H -0.001346 0.001113 -0.000057 0.000264 7 C -0.000085 0.000009 0.000000 0.000000 8 C -0.000001 0.000001 0.000000 0.000000 9 H 0.000001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.538988 0.398083 -0.051103 -0.054006 13 C 5.214044 -0.038923 0.393677 0.400188 14 H -0.038923 0.447490 -0.001283 0.001982 15 H 0.393677 -0.001283 0.465684 -0.018990 16 H 0.400188 0.001982 -0.018990 0.462935 Mulliken atomic charges: 1 1 C -0.461912 2 H 0.226094 3 H 0.224433 4 C -0.435433 5 H 0.226832 6 H 0.237643 7 C -0.227294 8 C -0.419985 9 H 0.224491 10 H 0.211272 11 H 0.206854 12 C -0.226569 13 C -0.425765 14 H 0.222316 15 H 0.209467 16 H 0.207555 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011384 4 C 0.029042 7 C -0.002802 8 C -0.001858 12 C -0.004253 13 C -0.008744 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 899.7433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0563 Y= 0.0588 Z= 0.1143 Tot= 0.1403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5464 YY= -39.5231 ZZ= -38.3606 XY= -1.2828 XZ= 0.0613 YZ= -1.6878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4030 YY= -0.3797 ZZ= 0.7827 XY= -1.2828 XZ= 0.0613 YZ= -1.6878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4825 YYY= 1.0030 ZZZ= 1.1037 XYY= -4.5927 XXY= -5.3383 XXZ= 0.5250 XZZ= 6.6184 YZZ= 0.2721 YYZ= 0.0808 XYZ= 2.7517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.5187 YYYY= -108.0943 ZZZZ= -91.5539 XXXY= -30.3533 XXXZ= 1.3429 YYYX= 1.2835 YYYZ= -3.6812 ZZZX= -0.4552 ZZZY= -2.3746 XXYY= -196.8311 XXZZ= -195.2096 YYZZ= -32.2563 XXYZ= -11.1402 YYXZ= -0.4805 ZZXY= -0.9308 N-N= 2.124955653882D+02 E-N=-9.630751045999D+02 KE= 2.311250022654D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009904144 -0.028741774 0.014020898 2 1 0.006231469 0.008484192 -0.001088884 3 1 -0.003664706 0.001778432 -0.008478778 4 6 -0.001844387 0.029148451 -0.018434807 5 1 0.002381385 -0.002267304 0.008884793 6 1 -0.006385064 -0.008023740 -0.000459197 7 6 -0.037203815 -0.021117551 -0.033694263 8 6 0.033209683 0.034123236 0.026742053 9 1 0.002143125 0.002563488 0.003078777 10 1 -0.004217341 -0.003729657 -0.001829108 11 1 -0.001952088 -0.003773551 -0.003329820 12 6 -0.005201511 0.006320796 0.060250020 13 6 0.008836764 -0.017585605 -0.050794862 14 1 -0.000218404 -0.002029623 -0.004491073 15 1 -0.001388080 0.001822493 0.005402514 16 1 -0.000631174 0.003027719 0.004221736 ------------------------------------------------------------------- Cartesian Forces: Max 0.060250020 RMS 0.017965561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043109106 RMS 0.008941873 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.43514773D-02 EMin= 2.36824085D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05270574 RMS(Int)= 0.00163688 Iteration 2 RMS(Cart)= 0.00232817 RMS(Int)= 0.00013770 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00013769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01018 0.00000 0.02633 0.02633 2.04834 R2 2.02201 0.00928 0.00000 0.02399 0.02399 2.04600 R3 2.91018 0.00773 0.00000 0.02581 0.02581 2.93599 R4 2.91018 -0.01035 0.00000 -0.03454 -0.03454 2.87563 R5 2.02201 0.00900 0.00000 0.02329 0.02329 2.04529 R6 2.02201 0.01005 0.00000 0.02599 0.02599 2.04799 R7 2.91018 -0.00841 0.00000 -0.02809 -0.02809 2.88209 R8 2.56096 -0.04311 0.00000 -0.07786 -0.07786 2.48309 R9 2.02201 0.00270 0.00000 0.00699 0.00699 2.02900 R10 2.02201 0.00204 0.00000 0.00527 0.00527 2.02728 R11 2.02201 0.00239 0.00000 0.00619 0.00619 2.02820 R12 2.56096 -0.04284 0.00000 -0.07738 -0.07738 2.48358 R13 2.02201 0.00295 0.00000 0.00764 0.00764 2.02964 R14 2.02201 0.00219 0.00000 0.00566 0.00566 2.02767 R15 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 A1 1.91063 -0.00017 0.00000 -0.01915 -0.01922 1.89142 A2 1.91063 -0.00313 0.00000 -0.01591 -0.01611 1.89452 A3 1.91063 -0.00049 0.00000 0.00615 0.00620 1.91683 A4 1.91063 -0.00031 0.00000 0.00460 0.00451 1.91514 A5 1.91063 -0.00290 0.00000 -0.01120 -0.01144 1.89920 A6 1.91063 0.00700 0.00000 0.03551 0.03537 1.94600 A7 1.91063 -0.00140 0.00000 0.00017 0.00005 1.91068 A8 1.91063 -0.00401 0.00000 -0.01809 -0.01842 1.89222 A9 1.91063 0.01084 0.00000 0.05296 0.05276 1.96339 A10 1.91063 0.00042 0.00000 -0.02015 -0.02037 1.89027 A11 1.91063 -0.00411 0.00000 -0.01636 -0.01670 1.89393 A12 1.91063 -0.00174 0.00000 0.00148 0.00146 1.91209 A13 2.09440 0.01308 0.00000 0.05580 0.05563 2.15003 A14 2.09440 -0.01006 0.00000 -0.04808 -0.04824 2.04616 A15 2.09440 -0.00302 0.00000 -0.00772 -0.00789 2.08650 A16 2.09440 0.00416 0.00000 0.02384 0.02384 2.11823 A17 2.09440 0.00266 0.00000 0.01527 0.01527 2.10966 A18 2.09440 -0.00682 0.00000 -0.03911 -0.03911 2.05529 A19 2.09440 0.01573 0.00000 0.06711 0.06710 2.16150 A20 2.09440 -0.01172 0.00000 -0.05567 -0.05568 2.03872 A21 2.09440 -0.00401 0.00000 -0.01144 -0.01145 2.08295 A22 2.09440 0.00410 0.00000 0.02354 0.02354 2.11793 A23 2.09440 0.00275 0.00000 0.01578 0.01578 2.11018 A24 2.09440 -0.00686 0.00000 -0.03932 -0.03932 2.05507 D1 -1.04720 -0.00264 0.00000 -0.03861 -0.03860 -1.08580 D2 3.14159 0.00016 0.00000 -0.00295 -0.00298 3.13861 D3 1.04720 -0.00189 0.00000 -0.02612 -0.02589 1.02131 D4 3.14159 -0.00033 0.00000 -0.00824 -0.00824 3.13335 D5 1.04720 0.00246 0.00000 0.02742 0.02738 1.07457 D6 -1.04720 0.00042 0.00000 0.00425 0.00447 -1.04273 D7 1.04720 -0.00087 0.00000 -0.01908 -0.01927 1.02793 D8 -1.04720 0.00192 0.00000 0.01658 0.01635 -1.03084 D9 3.14159 -0.00012 0.00000 -0.00659 -0.00655 3.13504 D10 -2.61799 0.00094 0.00000 0.02827 0.02854 -2.58946 D11 0.52360 0.00185 0.00000 0.06270 0.06266 0.58625 D12 -0.52360 -0.00135 0.00000 0.00173 0.00192 -0.52168 D13 2.61799 -0.00044 0.00000 0.03616 0.03604 2.65403 D14 1.57080 0.00078 0.00000 0.02225 0.02226 1.59305 D15 -1.57080 0.00169 0.00000 0.05668 0.05638 -1.51442 D16 -2.61799 0.00010 0.00000 0.03883 0.03908 -2.57892 D17 0.52360 0.00028 0.00000 0.04574 0.04592 0.56952 D18 -0.52360 0.00250 0.00000 0.06144 0.06138 -0.46221 D19 2.61799 0.00269 0.00000 0.06835 0.06823 2.68622 D20 1.57080 -0.00056 0.00000 0.02765 0.02756 1.59835 D21 -1.57080 -0.00038 0.00000 0.03456 0.03440 -1.53640 D22 -3.14159 0.00150 0.00000 0.04261 0.04284 -3.09876 D23 0.00000 0.00150 0.00000 0.04254 0.04276 0.04276 D24 0.00000 0.00059 0.00000 0.00819 0.00796 0.00796 D25 3.14159 0.00059 0.00000 0.00811 0.00789 -3.13371 D26 -3.14159 0.00054 0.00000 0.01445 0.01450 -3.12709 D27 0.00000 0.00060 0.00000 0.01571 0.01575 0.01576 D28 0.00000 0.00036 0.00000 0.00754 0.00750 0.00750 D29 -3.14159 0.00041 0.00000 0.00880 0.00875 -3.13284 Item Value Threshold Converged? Maximum Force 0.043109 0.000450 NO RMS Force 0.008942 0.000300 NO Maximum Displacement 0.172807 0.001800 NO RMS Displacement 0.051731 0.001200 NO Predicted change in Energy=-7.700061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311950 0.937102 1.284916 2 1 0 1.147032 1.627416 1.316862 3 1 0 -0.250430 1.123574 0.378720 4 6 0 -0.589509 1.194248 2.523909 5 1 0 -0.025948 0.998662 3.426997 6 1 0 -1.425189 0.505130 2.488240 7 6 0 0.826644 -0.494665 1.257272 8 6 0 0.198897 -1.472944 0.644500 9 1 0 1.732028 -0.701857 1.795962 10 1 0 0.568044 -2.479722 0.676255 11 1 0 -0.703765 -1.288618 0.093909 12 6 0 -1.110868 2.626447 2.579022 13 6 0 -1.342003 3.278778 3.696297 14 1 0 -1.299387 3.109872 1.638636 15 1 0 -1.721726 4.282305 3.688460 16 1 0 -1.154989 2.822903 4.649349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083936 0.000000 3 H 1.082697 1.756948 0.000000 4 C 1.553659 2.158743 2.172972 0.000000 5 H 2.169442 2.494771 3.059083 1.082323 0.000000 6 H 2.156905 3.041048 2.492510 1.083751 1.755766 7 C 1.521720 2.146958 2.133223 2.542103 2.768510 8 C 2.496244 3.311082 2.648479 3.356737 3.728496 9 H 2.227998 2.448932 3.044817 3.084584 2.939816 10 H 3.480048 4.196926 3.707043 4.272214 4.474211 11 H 2.721030 3.663921 2.470891 3.476001 4.098849 12 C 2.559884 2.772944 2.800055 1.525138 2.132088 13 C 3.746167 3.818900 4.103992 2.507190 2.646404 14 H 2.728086 2.878572 2.575476 2.226488 3.045832 15 H 4.593827 4.571945 4.805899 3.489153 3.704907 16 H 4.126447 4.223027 4.684466 2.736746 2.469156 6 7 8 9 10 6 H 0.000000 7 C 2.754201 0.000000 8 C 3.154332 1.313996 0.000000 9 H 3.450230 1.073702 2.066623 0.000000 10 H 4.020648 2.084443 1.072790 2.401959 0.000000 11 H 3.077468 2.079886 1.073278 3.028921 1.837213 12 C 2.146398 3.904141 4.718355 4.446667 5.701949 13 C 3.026457 4.989063 5.853777 5.376467 6.777113 14 H 2.742687 4.202158 4.922943 4.872731 5.971351 15 H 3.974357 5.935007 6.788032 6.352309 7.748641 16 H 3.180483 5.141917 6.027116 5.375929 6.846323 11 12 13 14 15 11 H 0.000000 12 C 4.655025 0.000000 13 C 5.851979 1.314254 0.000000 14 H 4.699751 1.074041 2.065022 0.000000 15 H 6.707625 2.084674 1.072994 2.398906 0.000000 16 H 6.153068 2.080096 1.072896 3.027804 1.836942 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613274 0.640073 0.309549 2 1 0 0.328618 1.141694 1.227299 3 1 0 0.713462 1.385129 -0.469610 4 6 0 -0.505883 -0.368531 -0.070007 5 1 0 -0.596831 -1.116001 0.707451 6 1 0 -0.220576 -0.866562 -0.989289 7 6 0 1.952656 -0.057537 0.496701 8 6 0 2.822864 -0.216382 -0.474944 9 1 0 2.165649 -0.459572 1.469242 10 1 0 3.742171 -0.747170 -0.319967 11 1 0 2.634974 0.182875 -1.453318 12 6 0 -1.861292 0.305972 -0.254281 13 6 0 -3.009386 -0.270096 0.023729 14 1 0 -1.855165 1.308056 -0.640745 15 1 0 -3.941367 0.237736 -0.133866 16 1 0 -3.044335 -1.267184 0.418317 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6439010 1.3660814 1.3524875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8142260392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689338671 A.U. after 13 cycles Convg = 0.2304D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003653543 -0.004330228 0.003140670 2 1 -0.000045185 0.000878375 -0.001529004 3 1 -0.001424046 0.002097506 -0.000163408 4 6 -0.000072869 0.006908376 -0.003356970 5 1 -0.000169371 -0.002975025 0.001085354 6 1 -0.000351719 -0.001119733 -0.000067859 7 6 -0.002970750 0.005802747 0.001701700 8 6 0.001318592 -0.000532523 -0.000031189 9 1 0.000830879 0.001370623 0.002151098 10 1 -0.001539625 -0.000847709 -0.001713189 11 1 -0.001165273 -0.002626984 -0.001277849 12 6 0.002798963 -0.006012580 -0.000883470 13 6 0.000956052 0.000489585 -0.001203986 14 1 -0.001068072 -0.001059020 -0.002573441 15 1 -0.000208313 -0.000031140 0.002173314 16 1 -0.000542806 0.001987730 0.002548231 ------------------------------------------------------------------- Cartesian Forces: Max 0.006908376 RMS 0.002346352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005055085 RMS 0.001811882 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= -7.74D-03 DEPred=-7.70D-03 R= 1.00D+00 SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D-01 8.1051D-01 Trust test= 1.00D+00 RLast= 2.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01252 Eigenvalues --- 0.02679 0.02681 0.02681 0.02704 0.04000 Eigenvalues --- 0.04102 0.05298 0.05347 0.08997 0.09160 Eigenvalues --- 0.12658 0.12803 0.14542 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20857 0.21992 Eigenvalues --- 0.22001 0.22981 0.27721 0.28519 0.28889 Eigenvalues --- 0.36690 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37386 Eigenvalues --- 0.53921 0.61964 RFO step: Lambda=-2.31354949D-03 EMin= 2.34283901D-03 Quartic linear search produced a step of 0.05749. Iteration 1 RMS(Cart)= 0.12350175 RMS(Int)= 0.00666008 Iteration 2 RMS(Cart)= 0.00922564 RMS(Int)= 0.00004222 Iteration 3 RMS(Cart)= 0.00003621 RMS(Int)= 0.00002856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04834 0.00048 0.00151 0.00211 0.00362 2.05196 R2 2.04600 0.00124 0.00138 0.00415 0.00553 2.05153 R3 2.93599 -0.00290 0.00148 -0.00979 -0.00830 2.92769 R4 2.87563 -0.00419 -0.00199 -0.01617 -0.01816 2.85748 R5 2.04529 0.00136 0.00134 0.00446 0.00580 2.05109 R6 2.04799 0.00099 0.00149 0.00351 0.00500 2.05299 R7 2.88209 -0.00500 -0.00161 -0.01895 -0.02057 2.86152 R8 2.48309 0.00506 -0.00448 0.00737 0.00289 2.48599 R9 2.02900 0.00152 0.00040 0.00443 0.00483 2.03383 R10 2.02728 0.00022 0.00030 0.00075 0.00106 2.02834 R11 2.02820 0.00118 0.00036 0.00348 0.00384 2.03204 R12 2.48358 0.00417 -0.00445 0.00568 0.00123 2.48481 R13 2.02964 0.00196 0.00044 0.00570 0.00614 2.03578 R14 2.02767 0.00003 0.00033 0.00025 0.00057 2.02824 R15 2.02748 0.00132 0.00031 0.00385 0.00417 2.03164 A1 1.89142 -0.00093 -0.00110 -0.01010 -0.01128 1.88014 A2 1.89452 0.00096 -0.00093 0.00179 0.00085 1.89537 A3 1.91683 0.00064 0.00036 0.00408 0.00442 1.92125 A4 1.91514 -0.00051 0.00026 -0.00698 -0.00671 1.90843 A5 1.89920 0.00225 -0.00066 0.01964 0.01897 1.91816 A6 1.94600 -0.00239 0.00203 -0.00868 -0.00663 1.93937 A7 1.91068 -0.00026 0.00000 -0.00322 -0.00325 1.90743 A8 1.89222 0.00079 -0.00106 -0.00079 -0.00188 1.89034 A9 1.96339 -0.00234 0.00303 -0.00743 -0.00441 1.95898 A10 1.89027 -0.00107 -0.00117 -0.01275 -0.01399 1.87628 A11 1.89393 0.00223 -0.00096 0.02108 0.02010 1.91404 A12 1.91209 0.00065 0.00008 0.00265 0.00272 1.91481 A13 2.15003 0.00319 0.00320 0.01658 0.01974 2.16977 A14 2.04616 -0.00358 -0.00277 -0.02133 -0.02414 2.02202 A15 2.08650 0.00039 -0.00045 0.00521 0.00472 2.09123 A16 2.11823 0.00128 0.00137 0.00882 0.01016 2.12840 A17 2.10966 0.00231 0.00088 0.01525 0.01611 2.12577 A18 2.05529 -0.00360 -0.00225 -0.02407 -0.02634 2.02895 A19 2.16150 0.00239 0.00386 0.01302 0.01686 2.17836 A20 2.03872 -0.00303 -0.00320 -0.01883 -0.02205 2.01667 A21 2.08295 0.00063 -0.00066 0.00576 0.00509 2.08803 A22 2.11793 0.00091 0.00135 0.00643 0.00779 2.12572 A23 2.11018 0.00258 0.00091 0.01697 0.01787 2.12805 A24 2.05507 -0.00349 -0.00226 -0.02340 -0.02566 2.02941 D1 -1.08580 -0.00101 -0.00222 -0.02853 -0.03072 -1.11652 D2 3.13861 -0.00004 -0.00017 -0.01093 -0.01110 3.12751 D3 1.02131 0.00010 -0.00149 -0.00894 -0.01042 1.01090 D4 3.13335 -0.00015 -0.00047 -0.01337 -0.01384 3.11951 D5 1.07457 0.00082 0.00157 0.00423 0.00578 1.08035 D6 -1.04273 0.00096 0.00026 0.00621 0.00647 -1.03626 D7 1.02793 -0.00109 -0.00111 -0.02773 -0.02883 0.99910 D8 -1.03084 -0.00011 0.00094 -0.01013 -0.00921 -1.04006 D9 3.13504 0.00002 -0.00038 -0.00814 -0.00853 3.12652 D10 -2.58946 0.00059 0.00164 0.14235 0.14394 -2.44552 D11 0.58625 0.00037 0.00360 0.12656 0.13019 0.71644 D12 -0.52168 0.00117 0.00011 0.14417 0.14427 -0.37741 D13 2.65403 0.00096 0.00207 0.12838 0.13052 2.78455 D14 1.59305 0.00051 0.00128 0.14302 0.14425 1.73730 D15 -1.51442 0.00029 0.00324 0.12723 0.13049 -1.38393 D16 -2.57892 0.00080 0.00225 0.15723 0.15951 -2.41941 D17 0.56952 0.00094 0.00264 0.16721 0.16982 0.73934 D18 -0.46221 0.00050 0.00353 0.16290 0.16645 -0.29576 D19 2.68622 0.00065 0.00392 0.17288 0.17677 2.86299 D20 1.59835 0.00088 0.00158 0.16130 0.16292 1.76127 D21 -1.53640 0.00103 0.00198 0.17128 0.17323 -1.36316 D22 -3.09876 -0.00046 0.00246 -0.02188 -0.01947 -3.11822 D23 0.04276 -0.00010 0.00246 -0.00896 -0.00655 0.03620 D24 0.00796 -0.00030 0.00046 -0.00623 -0.00572 0.00225 D25 -3.13371 0.00006 0.00045 0.00669 0.00719 -3.12651 D26 -3.12709 0.00028 0.00083 0.01231 0.01319 -3.11390 D27 0.01576 0.00022 0.00091 0.00996 0.01091 0.02667 D28 0.00750 0.00013 0.00043 0.00200 0.00238 0.00988 D29 -3.13284 0.00006 0.00050 -0.00035 0.00011 -3.13273 Item Value Threshold Converged? Maximum Force 0.005055 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.430820 0.001800 NO RMS Displacement 0.124170 0.001200 NO Predicted change in Energy=-1.568861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266776 0.922563 1.316578 2 1 0 1.098766 1.619293 1.354453 3 1 0 -0.290444 1.122352 0.406540 4 6 0 -0.645570 1.175368 2.542929 5 1 0 -0.094560 0.953850 3.451440 6 1 0 -1.483615 0.485861 2.492731 7 6 0 0.780668 -0.499489 1.303802 8 6 0 0.269289 -1.466376 0.572889 9 1 0 1.608241 -0.705362 1.960361 10 1 0 0.651473 -2.468721 0.609200 11 1 0 -0.548455 -1.293389 -0.103616 12 6 0 -1.158085 2.599400 2.592157 13 6 0 -1.245574 3.328393 3.682977 14 1 0 -1.480750 3.009857 1.649840 15 1 0 -1.640368 4.326299 3.666078 16 1 0 -0.927009 2.958732 4.640947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085852 0.000000 3 H 1.085624 1.753680 0.000000 4 C 1.549265 2.156908 2.166353 0.000000 5 H 2.165450 2.502837 3.055843 1.085390 0.000000 6 H 2.153581 3.041223 2.486156 1.086398 1.751460 7 C 1.512111 2.143126 2.140731 2.524824 2.736890 8 C 2.502021 3.289412 2.653768 3.420064 3.778351 9 H 2.205476 2.455751 3.059396 2.992690 2.806391 10 H 3.485568 4.179394 3.718075 4.324466 4.510974 11 H 2.755358 3.650071 2.482465 3.620551 4.230192 12 C 2.543445 2.754251 2.776940 1.514253 2.139459 13 C 3.697981 3.720077 4.063734 2.509030 2.648942 14 H 2.742572 2.945305 2.554467 2.204651 3.065036 15 H 4.554423 4.491586 4.765728 3.489908 3.716047 16 H 4.077074 4.086429 4.659154 2.767901 2.475369 6 7 8 9 10 6 H 0.000000 7 C 2.740702 0.000000 8 C 3.251107 1.315528 0.000000 9 H 3.355891 1.076257 2.072923 0.000000 10 H 4.103151 2.092137 1.073349 2.418775 0.000000 11 H 3.283485 2.092288 1.075309 3.042550 1.824648 12 C 2.140771 3.875788 4.758716 4.355821 5.735196 13 C 3.090847 4.941539 5.912467 5.232862 6.830331 14 H 2.661020 4.189184 4.925355 4.841605 5.970270 15 H 4.018741 5.893216 6.838837 6.227403 7.795469 16 H 3.322610 5.100195 6.128769 5.199867 6.942898 11 12 13 14 15 11 H 0.000000 12 C 4.774165 0.000000 13 C 6.015408 1.314904 0.000000 14 H 4.739378 1.077288 2.071332 0.000000 15 H 6.854470 2.089996 1.073296 2.413237 0.000000 16 H 6.382376 2.092858 1.075100 3.042362 1.824689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593194 0.351056 0.564811 2 1 0 0.290903 0.272747 1.604793 3 1 0 0.693935 1.405836 0.328443 4 6 0 -0.516583 -0.269514 -0.320348 5 1 0 -0.601154 -1.328765 -0.099198 6 1 0 -0.216068 -0.175793 -1.360140 7 6 0 1.915100 -0.352239 0.354047 8 6 0 2.882069 0.100862 -0.414252 9 1 0 2.033818 -1.291529 0.865876 10 1 0 3.798209 -0.440859 -0.553193 11 1 0 2.802891 1.041422 -0.929388 12 6 0 -1.857533 0.402877 -0.113691 13 6 0 -3.009287 -0.226941 -0.037775 14 1 0 -1.832375 1.477544 -0.042925 15 1 0 -3.935591 0.301162 0.084831 16 1 0 -3.076334 -1.298376 -0.095851 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4641930 1.3565593 1.3483592 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9328288715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691145100 A.U. after 13 cycles Convg = 0.4207D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000743620 0.000143437 -0.000624169 2 1 -0.000209170 -0.000486659 -0.000583320 3 1 -0.000112171 -0.000185158 0.000630066 4 6 0.000462479 0.001355649 0.001610540 5 1 -0.001019786 -0.000377507 0.000108659 6 1 0.000189535 0.000315071 -0.000658404 7 6 0.000472112 0.001803054 -0.000281906 8 6 0.000280508 -0.000552841 -0.001457003 9 1 -0.000729640 -0.000323288 0.000918467 10 1 -0.000135341 -0.000062504 0.000242851 11 1 0.000065210 -0.000076715 0.000370057 12 6 -0.000045106 -0.002656888 -0.001603556 13 6 0.000986251 0.001237132 0.001284791 14 1 -0.000977372 -0.000349719 0.000330476 15 1 0.000279154 0.000211373 -0.000014127 16 1 -0.000250283 0.000005561 -0.000273420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656888 RMS 0.000809307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001565898 RMS 0.000459453 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.81D-03 DEPred=-1.57D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 5.41D-01 DXNew= 8.4853D-01 1.6226D+00 Trust test= 1.15D+00 RLast= 5.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00237 0.00238 0.01263 0.01305 Eigenvalues --- 0.02681 0.02682 0.02698 0.02750 0.03978 Eigenvalues --- 0.04107 0.05355 0.05411 0.08986 0.09215 Eigenvalues --- 0.12631 0.12838 0.15847 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16236 0.20785 0.21996 Eigenvalues --- 0.22038 0.22923 0.27309 0.28532 0.29595 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37328 0.37500 Eigenvalues --- 0.53971 0.61229 RFO step: Lambda=-1.16003649D-03 EMin= 1.41787855D-03 Quartic linear search produced a step of 0.76190. Iteration 1 RMS(Cart)= 0.15782951 RMS(Int)= 0.03122542 Iteration 2 RMS(Cart)= 0.05305364 RMS(Int)= 0.00130222 Iteration 3 RMS(Cart)= 0.00191589 RMS(Int)= 0.00003873 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00003870 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05196 -0.00049 0.00276 -0.00283 -0.00007 2.05189 R2 2.05153 -0.00050 0.00421 -0.00373 0.00048 2.05201 R3 2.92769 0.00080 -0.00633 0.00839 0.00206 2.92975 R4 2.85748 -0.00076 -0.01383 0.00259 -0.01125 2.84623 R5 2.05109 -0.00035 0.00442 -0.00322 0.00119 2.05228 R6 2.05299 -0.00032 0.00381 -0.00268 0.00112 2.05412 R7 2.86152 -0.00147 -0.01567 -0.00006 -0.01573 2.84580 R8 2.48599 0.00090 0.00220 -0.00070 0.00150 2.48749 R9 2.03383 0.00006 0.00368 -0.00156 0.00212 2.03595 R10 2.02834 0.00002 0.00081 -0.00022 0.00058 2.02892 R11 2.03204 -0.00029 0.00292 -0.00263 0.00029 2.03233 R12 2.48481 0.00157 0.00094 0.00190 0.00284 2.48764 R13 2.03578 -0.00013 0.00467 -0.00287 0.00181 2.03759 R14 2.02824 0.00009 0.00044 0.00030 0.00073 2.02897 R15 2.03164 -0.00032 0.00317 -0.00289 0.00028 2.03193 A1 1.88014 -0.00002 -0.00859 0.00426 -0.00438 1.87576 A2 1.89537 0.00013 0.00064 -0.00018 0.00046 1.89583 A3 1.92125 -0.00024 0.00337 -0.00659 -0.00323 1.91802 A4 1.90843 0.00002 -0.00511 0.00501 -0.00011 1.90832 A5 1.91816 0.00009 0.01445 -0.00607 0.00838 1.92654 A6 1.93937 0.00001 -0.00505 0.00373 -0.00132 1.93805 A7 1.90743 0.00034 -0.00248 0.00605 0.00356 1.91099 A8 1.89034 0.00024 -0.00143 0.00066 -0.00079 1.88955 A9 1.95898 -0.00076 -0.00336 -0.00214 -0.00551 1.95347 A10 1.87628 -0.00020 -0.01066 0.00418 -0.00651 1.86977 A11 1.91404 0.00029 0.01532 -0.00515 0.01017 1.92421 A12 1.91481 0.00010 0.00207 -0.00321 -0.00116 1.91365 A13 2.16977 0.00046 0.01504 -0.00369 0.01121 2.18097 A14 2.02202 -0.00021 -0.01839 0.00733 -0.01120 2.01081 A15 2.09123 -0.00026 0.00360 -0.00431 -0.00085 2.09038 A16 2.12840 -0.00006 0.00774 -0.00411 0.00355 2.13195 A17 2.12577 0.00001 0.01227 -0.00620 0.00600 2.13177 A18 2.02895 0.00005 -0.02007 0.01063 -0.00951 2.01944 A19 2.17836 0.00016 0.01284 -0.00410 0.00866 2.18701 A20 2.01667 0.00000 -0.01680 0.00813 -0.00876 2.00791 A21 2.08803 -0.00016 0.00387 -0.00357 0.00021 2.08825 A22 2.12572 0.00009 0.00593 -0.00181 0.00411 2.12983 A23 2.12805 -0.00009 0.01362 -0.00794 0.00567 2.13372 A24 2.02941 0.00000 -0.01955 0.00976 -0.00980 2.01962 D1 -1.11652 0.00006 -0.02341 0.00944 -0.01395 -1.13048 D2 3.12751 -0.00002 -0.00846 0.00077 -0.00769 3.11982 D3 1.01090 0.00017 -0.00794 0.00571 -0.00223 1.00867 D4 3.11951 0.00000 -0.01054 0.00163 -0.00891 3.11060 D5 1.08035 -0.00009 0.00440 -0.00704 -0.00265 1.07771 D6 -1.03626 0.00010 0.00493 -0.00210 0.00281 -1.03345 D7 0.99910 -0.00014 -0.02197 0.00347 -0.01849 0.98061 D8 -1.04006 -0.00022 -0.00702 -0.00520 -0.01222 -1.05228 D9 3.12652 -0.00004 -0.00650 -0.00026 -0.00676 3.11975 D10 -2.44552 0.00040 0.10967 0.08484 0.19449 -2.25103 D11 0.71644 0.00069 0.09919 0.12386 0.22304 0.93948 D12 -0.37741 0.00029 0.10992 0.08233 0.19226 -0.18515 D13 2.78455 0.00058 0.09944 0.12135 0.22081 3.00536 D14 1.73730 0.00039 0.10990 0.08700 0.19690 1.93420 D15 -1.38393 0.00068 0.09942 0.12603 0.22545 -1.15848 D16 -2.41941 0.00074 0.12153 0.17924 0.30077 -2.11864 D17 0.73934 0.00051 0.12939 0.14820 0.27758 1.01692 D18 -0.29576 0.00087 0.12682 0.18189 0.30872 0.01295 D19 2.86299 0.00064 0.13468 0.15085 0.28553 -3.13467 D20 1.76127 0.00086 0.12413 0.18201 0.30614 2.06741 D21 -1.36316 0.00063 0.13199 0.15097 0.28295 -1.08021 D22 -3.11822 0.00039 -0.01483 0.03951 0.02467 -3.09355 D23 0.03620 -0.00006 -0.00499 0.00886 0.00386 0.04006 D24 0.00225 0.00009 -0.00436 -0.00084 -0.00519 -0.00295 D25 -3.12651 -0.00036 0.00548 -0.03149 -0.02600 3.13067 D26 -3.11390 -0.00041 0.01005 -0.03540 -0.02535 -3.13926 D27 0.02667 -0.00028 0.00831 -0.02713 -0.01882 0.00785 D28 0.00988 -0.00017 0.00182 -0.00307 -0.00126 0.00862 D29 -3.13273 -0.00004 0.00008 0.00520 0.00528 -3.12746 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.722273 0.001800 NO RMS Displacement 0.200888 0.001200 NO Predicted change in Energy=-1.403789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196532 0.903253 1.368869 2 1 0 1.022032 1.605843 1.431363 3 1 0 -0.341283 1.113079 0.449161 4 6 0 -0.744656 1.136360 2.578592 5 1 0 -0.218854 0.897007 3.498204 6 1 0 -1.580035 0.445524 2.498330 7 6 0 0.723918 -0.507513 1.357971 8 6 0 0.397358 -1.428048 0.475541 9 1 0 1.381453 -0.757953 2.173858 10 1 0 0.767852 -2.433971 0.535490 11 1 0 -0.263454 -1.222610 -0.347709 12 6 0 -1.259972 2.550590 2.625799 13 6 0 -1.089684 3.389402 3.625957 14 1 0 -1.802736 2.868103 1.749898 15 1 0 -1.482891 4.388268 3.604681 16 1 0 -0.544798 3.121296 4.513302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085813 0.000000 3 H 1.085879 1.751047 0.000000 4 C 1.550356 2.158179 2.167424 0.000000 5 H 2.169482 2.512782 3.059140 1.086022 0.000000 6 H 2.154388 3.042287 2.485805 1.086993 1.748256 7 C 1.506160 2.135540 2.141706 2.519711 2.728019 8 C 2.504662 3.241652 2.646434 3.507593 3.862912 9 H 2.193548 2.503600 3.072972 2.876208 2.655893 10 H 3.486831 4.145755 3.717418 4.382831 4.565815 11 H 2.770834 3.580184 2.469110 3.789398 4.391562 12 C 2.532784 2.743495 2.765534 1.505930 2.139942 13 C 3.595794 3.529401 3.979169 2.508429 2.643237 14 H 2.828938 3.110319 2.628283 2.192077 3.074163 15 H 4.468182 4.328954 4.689077 3.488948 3.714570 16 H 3.918768 3.774904 4.537796 2.779031 2.466602 6 7 8 9 10 6 H 0.000000 7 C 2.741696 0.000000 8 C 3.392939 1.316324 0.000000 9 H 3.213106 1.077378 2.074066 0.000000 10 H 4.202000 2.095148 1.073657 2.422764 0.000000 11 H 3.551901 2.096572 1.075462 3.046297 1.819623 12 C 2.133071 3.859430 4.816629 4.257679 5.772980 13 C 3.190361 4.859924 5.945103 5.041395 6.849314 14 H 2.545316 4.234663 4.992125 4.844283 6.016203 15 H 4.096179 5.821201 6.867051 6.060966 7.812088 16 H 3.505935 4.973330 6.155299 4.922603 6.957516 11 12 13 14 15 11 H 0.000000 12 C 4.906306 0.000000 13 C 6.143561 1.316404 0.000000 14 H 4.848018 1.078244 2.073595 0.000000 15 H 6.970680 2.094031 1.073684 2.419385 0.000000 16 H 6.525190 2.097581 1.075250 3.046788 1.819568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560145 0.219197 0.548037 2 1 0 0.234306 -0.077648 1.540358 3 1 0 0.668684 1.299637 0.550120 4 6 0 -0.533592 -0.184947 -0.473732 5 1 0 -0.622244 -1.267009 -0.500675 6 1 0 -0.211689 0.134609 -1.461566 7 6 0 1.874792 -0.439460 0.221864 8 6 0 2.944630 0.188851 -0.217888 9 1 0 1.889497 -1.511592 0.327033 10 1 0 3.846767 -0.332083 -0.477730 11 1 0 2.968729 1.256290 -0.346771 12 6 0 -1.864992 0.439152 -0.148616 13 6 0 -2.978403 -0.222684 0.086350 14 1 0 -1.866432 1.516654 -0.108637 15 1 0 -3.901400 0.277427 0.311658 16 1 0 -3.021708 -1.296939 0.070117 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0172250 1.3604565 1.3437943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0861421864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692326564 A.U. after 13 cycles Convg = 0.4499D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000770952 0.002511862 -0.001968296 2 1 -0.000193986 0.000150849 0.000404581 3 1 0.000262300 -0.000825161 0.000449794 4 6 -0.000157722 -0.002559914 0.002629595 5 1 -0.000075958 0.000947014 -0.000508269 6 1 0.000448389 0.000359866 -0.000640575 7 6 -0.001364318 -0.002272528 0.000956633 8 6 -0.000681612 -0.000765566 -0.000831558 9 1 0.000280475 -0.000254433 -0.000737084 10 1 0.001093712 0.000547279 0.000365334 11 1 0.000290884 0.000965295 0.000636037 12 6 -0.000875983 0.001748967 -0.000930215 13 6 0.001178190 0.000703886 0.000466960 14 1 -0.000283795 0.000151889 0.001111223 15 1 -0.000155337 -0.000219955 -0.000891096 16 1 -0.000536190 -0.001189350 -0.000513064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629595 RMS 0.001038148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001531043 RMS 0.000615427 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.18D-03 DEPred=-1.40D-03 R= 8.42D-01 SS= 1.41D+00 RLast= 8.86D-01 DXNew= 1.4270D+00 2.6591D+00 Trust test= 8.42D-01 RLast= 8.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00166 0.00237 0.00244 0.01269 0.01440 Eigenvalues --- 0.02681 0.02689 0.02697 0.02870 0.04014 Eigenvalues --- 0.04121 0.05366 0.05442 0.08973 0.09193 Eigenvalues --- 0.12657 0.12853 0.15962 0.15997 0.16000 Eigenvalues --- 0.16003 0.16007 0.16571 0.20937 0.21986 Eigenvalues --- 0.22079 0.22894 0.27601 0.28526 0.29583 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37284 0.37467 Eigenvalues --- 0.53986 0.61670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.61100331D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13455 -0.13455 Iteration 1 RMS(Cart)= 0.09174583 RMS(Int)= 0.00342127 Iteration 2 RMS(Cart)= 0.00502957 RMS(Int)= 0.00011714 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00011680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011680 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05189 -0.00003 -0.00001 0.00013 0.00012 2.05201 R2 2.05201 -0.00067 0.00006 -0.00171 -0.00164 2.05037 R3 2.92975 0.00083 0.00028 0.00279 0.00307 2.93282 R4 2.84623 0.00153 -0.00151 0.00496 0.00344 2.84967 R5 2.05228 -0.00068 0.00016 -0.00171 -0.00155 2.05074 R6 2.05412 -0.00053 0.00015 -0.00130 -0.00115 2.05297 R7 2.84580 0.00133 -0.00212 0.00400 0.00189 2.84768 R8 2.48749 -0.00081 0.00020 -0.00144 -0.00124 2.48625 R9 2.03595 -0.00033 0.00028 -0.00070 -0.00041 2.03553 R10 2.02892 -0.00011 0.00008 -0.00029 -0.00021 2.02871 R11 2.03233 -0.00048 0.00004 -0.00123 -0.00119 2.03114 R12 2.48764 -0.00110 0.00038 -0.00216 -0.00177 2.48587 R13 2.03759 -0.00072 0.00024 -0.00180 -0.00155 2.03603 R14 2.02897 -0.00013 0.00010 -0.00036 -0.00027 2.02870 R15 2.03193 -0.00040 0.00004 -0.00095 -0.00092 2.03101 A1 1.87576 0.00030 -0.00059 0.00312 0.00254 1.87830 A2 1.89583 -0.00061 0.00006 -0.00343 -0.00337 1.89245 A3 1.91802 0.00030 -0.00043 0.00499 0.00456 1.92258 A4 1.90832 0.00021 -0.00001 0.00060 0.00059 1.90891 A5 1.92654 -0.00074 0.00113 -0.00686 -0.00573 1.92081 A6 1.93805 0.00053 -0.00018 0.00166 0.00148 1.93952 A7 1.91099 0.00023 0.00048 -0.00112 -0.00066 1.91032 A8 1.88955 -0.00004 -0.00011 0.00011 0.00000 1.88955 A9 1.95347 -0.00069 -0.00074 -0.00587 -0.00663 1.94684 A10 1.86977 0.00031 -0.00088 0.00759 0.00672 1.87649 A11 1.92421 -0.00016 0.00137 -0.00399 -0.00264 1.92157 A12 1.91365 0.00040 -0.00016 0.00396 0.00380 1.91745 A13 2.18097 -0.00043 0.00151 -0.00038 0.00060 2.18157 A14 2.01081 0.00077 -0.00151 0.00424 0.00220 2.01301 A15 2.09038 -0.00031 -0.00011 -0.00118 -0.00183 2.08855 A16 2.13195 -0.00060 0.00048 -0.00354 -0.00320 2.12875 A17 2.13177 -0.00080 0.00081 -0.00456 -0.00389 2.12788 A18 2.01944 0.00141 -0.00128 0.00831 0.00689 2.02633 A19 2.18701 -0.00127 0.00116 -0.00548 -0.00433 2.18268 A20 2.00791 0.00128 -0.00118 0.00643 0.00524 2.01315 A21 2.08825 -0.00001 0.00003 -0.00096 -0.00095 2.08730 A22 2.12983 -0.00042 0.00055 -0.00244 -0.00192 2.12791 A23 2.13372 -0.00100 0.00076 -0.00589 -0.00516 2.12856 A24 2.01962 0.00142 -0.00132 0.00840 0.00705 2.02667 D1 -1.13048 0.00032 -0.00188 0.02925 0.02737 -1.10310 D2 3.11982 -0.00015 -0.00103 0.02075 0.01972 3.13954 D3 1.00867 -0.00019 -0.00030 0.01942 0.01912 1.02778 D4 3.11060 0.00019 -0.00120 0.02712 0.02592 3.13651 D5 1.07771 -0.00028 -0.00036 0.01861 0.01826 1.09597 D6 -1.03345 -0.00032 0.00038 0.01728 0.01766 -1.01578 D7 0.98061 0.00063 -0.00249 0.03424 0.03174 1.01235 D8 -1.05228 0.00016 -0.00164 0.02573 0.02409 -1.02819 D9 3.11975 0.00012 -0.00091 0.02440 0.02349 -3.13994 D10 -2.25103 0.00032 0.02617 0.07038 0.09659 -2.15444 D11 0.93948 -0.00038 0.03001 0.00634 0.03633 0.97581 D12 -0.18515 0.00043 0.02587 0.07310 0.09900 -0.08615 D13 3.00536 -0.00028 0.02971 0.00907 0.03874 3.04410 D14 1.93420 0.00054 0.02649 0.07033 0.09685 2.03105 D15 -1.15848 -0.00016 0.03033 0.00629 0.03660 -1.12188 D16 -2.11864 0.00024 0.04047 0.09698 0.13744 -1.98121 D17 1.01692 0.00020 0.03735 0.09472 0.13206 1.14899 D18 0.01295 -0.00006 0.04154 0.08869 0.13023 0.14319 D19 -3.13467 -0.00010 0.03842 0.08643 0.12486 -3.00981 D20 2.06741 0.00047 0.04119 0.09797 0.13917 2.20658 D21 -1.08021 0.00042 0.03807 0.09572 0.13380 -0.94641 D22 -3.09355 -0.00106 0.00332 -0.06270 -0.05934 3.13030 D23 0.04006 -0.00028 0.00052 -0.02859 -0.02803 0.01203 D24 -0.00295 -0.00030 -0.00070 0.00419 0.00344 0.00050 D25 3.13067 0.00048 -0.00350 0.03830 0.03475 -3.11777 D26 -3.13926 -0.00017 -0.00341 -0.00659 -0.01000 3.13393 D27 0.00785 -0.00056 -0.00253 -0.02326 -0.02579 -0.01794 D28 0.00862 -0.00013 -0.00017 -0.00427 -0.00444 0.00418 D29 -3.12746 -0.00052 0.00071 -0.02093 -0.02023 3.13550 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.279322 0.001800 NO RMS Displacement 0.091821 0.001200 NO Predicted change in Energy=-2.379101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169894 0.887614 1.411826 2 1 0 0.999516 1.583119 1.496267 3 1 0 -0.352338 1.110078 0.487147 4 6 0 -0.787182 1.117536 2.611736 5 1 0 -0.267699 0.890442 3.537064 6 1 0 -1.617020 0.421974 2.523467 7 6 0 0.681286 -0.530816 1.388525 8 6 0 0.440453 -1.404148 0.434444 9 1 0 1.295301 -0.813283 2.227256 10 1 0 0.838537 -2.400767 0.462420 11 1 0 -0.149115 -1.154508 -0.428895 12 6 0 -1.305846 2.532053 2.642779 13 6 0 -1.025212 3.419534 3.572334 14 1 0 -1.944694 2.807205 1.819978 15 1 0 -1.418111 4.418100 3.540854 16 1 0 -0.396987 3.184500 4.412103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085878 0.000000 3 H 1.085010 1.752027 0.000000 4 C 1.551980 2.157157 2.168645 0.000000 5 H 2.169823 2.500097 3.058986 1.085203 0.000000 6 H 2.155372 3.041325 2.493894 1.086384 1.751430 7 C 1.507981 2.140467 2.138549 2.523828 2.745317 8 C 2.506123 3.219283 2.636783 3.550574 3.923375 9 H 2.196478 2.522811 3.072785 2.865767 2.657300 10 H 3.487392 4.118993 3.707401 4.431814 4.637806 11 H 2.767722 3.538391 2.451282 3.848994 4.463711 12 C 2.529276 2.744023 2.752806 1.506929 2.138313 13 C 3.536480 3.432491 3.912125 2.505713 2.640336 14 H 2.884944 3.204926 2.681842 2.195836 3.071592 15 H 4.418015 4.249986 4.626447 3.486410 3.710504 16 H 3.820824 3.607872 4.439650 2.768738 2.458681 6 7 8 9 10 6 H 0.000000 7 C 2.734614 0.000000 8 C 3.454263 1.315667 0.000000 9 H 3.177296 1.077159 2.072211 0.000000 10 H 4.271480 2.092633 1.073547 2.417309 0.000000 11 H 3.654653 2.093221 1.074833 3.042681 1.822926 12 C 2.136235 3.860442 4.839420 4.257922 5.803883 13 C 3.230437 4.825600 5.938218 5.011063 6.857188 14 H 2.508305 4.268994 5.034295 4.875589 6.059068 15 H 4.128398 5.790662 6.855846 6.037840 7.814485 16 H 3.561878 4.910017 6.130152 4.860006 6.951382 11 12 13 14 15 11 H 0.000000 12 C 4.935985 0.000000 13 C 6.139971 1.315465 0.000000 14 H 4.896602 1.077422 2.071508 0.000000 15 H 6.958681 2.091965 1.073544 2.415304 0.000000 16 H 6.505667 2.093374 1.074765 3.042509 1.823057 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542768 0.170132 0.521337 2 1 0 0.211523 -0.197410 1.487939 3 1 0 0.646949 1.247424 0.597737 4 6 0 -0.545921 -0.168399 -0.531656 5 1 0 -0.647584 -1.245773 -0.612860 6 1 0 -0.212819 0.202253 -1.497000 7 6 0 1.866201 -0.452638 0.154334 8 6 0 2.961191 0.217252 -0.134148 9 1 0 1.882734 -1.529648 0.147502 10 1 0 3.881948 -0.277178 -0.379605 11 1 0 2.991248 1.291531 -0.117176 12 6 0 -1.872383 0.451483 -0.175171 13 6 0 -2.953707 -0.218376 0.160204 14 1 0 -1.898971 1.528355 -0.197024 15 1 0 -3.872616 0.276326 0.411945 16 1 0 -2.971310 -1.292606 0.189147 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9692526 1.3631889 1.3460840 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1254988395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692464780 A.U. after 12 cycles Convg = 0.9854D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001402806 0.000154702 -0.000045063 2 1 0.000091845 -0.000549314 0.000201673 3 1 0.000067680 -0.000156126 0.000053694 4 6 -0.000347803 -0.001074952 0.000980383 5 1 0.000181870 0.000340288 -0.000280188 6 1 0.000352013 0.000360970 -0.000014537 7 6 0.003068296 0.000797183 -0.000755544 8 6 0.000507467 -0.000214086 -0.001393491 9 1 -0.000873587 -0.000457994 0.000367083 10 1 -0.000534272 -0.000081028 0.000692650 11 1 -0.000536662 0.000077840 0.000491895 12 6 -0.001311282 0.000382575 -0.001071855 13 6 0.000035134 0.000594395 0.001277318 14 1 0.000400838 0.000157335 0.000081525 15 1 0.000159768 -0.000052722 -0.000382641 16 1 0.000141502 -0.000279065 -0.000202900 ------------------------------------------------------------------- Cartesian Forces: Max 0.003068296 RMS 0.000734337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001290415 RMS 0.000404792 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.38D-04 DEPred=-2.38D-04 R= 5.81D-01 SS= 1.41D+00 RLast= 3.89D-01 DXNew= 2.4000D+00 1.1655D+00 Trust test= 5.81D-01 RLast= 3.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00181 0.00238 0.00245 0.01259 0.01719 Eigenvalues --- 0.02627 0.02682 0.02706 0.03595 0.04027 Eigenvalues --- 0.04265 0.05318 0.05389 0.08970 0.09163 Eigenvalues --- 0.12641 0.12827 0.15145 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16076 0.20692 0.21690 Eigenvalues --- 0.22025 0.23062 0.27265 0.28554 0.29367 Eigenvalues --- 0.36968 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37250 0.37276 0.37421 Eigenvalues --- 0.54021 0.61784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.53457057D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69597 0.33063 -0.02660 Iteration 1 RMS(Cart)= 0.01381873 RMS(Int)= 0.00012395 Iteration 2 RMS(Cart)= 0.00016954 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001320 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05201 -0.00027 -0.00004 -0.00054 -0.00058 2.05144 R2 2.05037 -0.00011 0.00051 -0.00100 -0.00049 2.04988 R3 2.93282 0.00060 -0.00088 0.00177 0.00089 2.93371 R4 2.84967 0.00045 -0.00135 0.00386 0.00252 2.85219 R5 2.05074 -0.00022 0.00050 -0.00126 -0.00076 2.04998 R6 2.05297 -0.00050 0.00038 -0.00166 -0.00128 2.05169 R7 2.84768 0.00094 -0.00099 0.00489 0.00390 2.85158 R8 2.48625 0.00040 0.00042 0.00079 0.00121 2.48746 R9 2.03553 -0.00009 0.00018 -0.00052 -0.00034 2.03520 R10 2.02871 -0.00010 0.00008 -0.00039 -0.00031 2.02840 R11 2.03114 -0.00008 0.00037 -0.00060 -0.00023 2.03091 R12 2.48587 0.00074 0.00062 0.00067 0.00129 2.48716 R13 2.03603 -0.00026 0.00052 -0.00123 -0.00071 2.03532 R14 2.02870 -0.00010 0.00010 -0.00045 -0.00035 2.02835 R15 2.03101 -0.00001 0.00029 -0.00032 -0.00004 2.03097 A1 1.87830 0.00031 -0.00089 0.00233 0.00144 1.87974 A2 1.89245 -0.00026 0.00104 -0.00237 -0.00133 1.89113 A3 1.92258 -0.00070 -0.00147 -0.00142 -0.00290 1.91968 A4 1.90891 -0.00028 -0.00018 0.00045 0.00027 1.90918 A5 1.92081 -0.00039 0.00196 -0.00326 -0.00130 1.91951 A6 1.93952 0.00129 -0.00048 0.00424 0.00376 1.94328 A7 1.91032 -0.00001 0.00030 -0.00200 -0.00170 1.90862 A8 1.88955 0.00009 -0.00002 0.00093 0.00091 1.89046 A9 1.94684 -0.00031 0.00187 -0.00437 -0.00250 1.94434 A10 1.87649 0.00011 -0.00222 0.00543 0.00321 1.87970 A11 1.92157 0.00001 0.00107 -0.00252 -0.00145 1.92012 A12 1.91745 0.00012 -0.00119 0.00294 0.00176 1.91921 A13 2.18157 -0.00051 0.00012 -0.00276 -0.00261 2.17896 A14 2.01301 0.00044 -0.00097 0.00344 0.00251 2.01552 A15 2.08855 0.00007 0.00053 -0.00057 0.00000 2.08855 A16 2.12875 -0.00025 0.00107 -0.00272 -0.00168 2.12707 A17 2.12788 -0.00018 0.00134 -0.00270 -0.00140 2.12648 A18 2.02633 0.00046 -0.00235 0.00568 0.00330 2.02963 A19 2.18268 -0.00078 0.00155 -0.00565 -0.00411 2.17857 A20 2.01315 0.00053 -0.00183 0.00499 0.00315 2.01630 A21 2.08730 0.00025 0.00029 0.00056 0.00085 2.08815 A22 2.12791 -0.00012 0.00069 -0.00186 -0.00116 2.12675 A23 2.12856 -0.00029 0.00172 -0.00369 -0.00197 2.12660 A24 2.02667 0.00041 -0.00240 0.00556 0.00316 2.02984 D1 -1.10310 0.00023 -0.00869 0.01687 0.00817 -1.09493 D2 3.13954 0.00005 -0.00620 0.01096 0.00476 -3.13889 D3 1.02778 0.00003 -0.00587 0.00940 0.00353 1.03131 D4 3.13651 0.00016 -0.00812 0.01517 0.00705 -3.13962 D5 1.09597 -0.00001 -0.00562 0.00926 0.00364 1.09960 D6 -1.01578 -0.00003 -0.00530 0.00770 0.00241 -1.01337 D7 1.01235 0.00000 -0.01014 0.01620 0.00605 1.01841 D8 -1.02819 -0.00018 -0.00765 0.01028 0.00263 -1.02556 D9 -3.13994 -0.00019 -0.00732 0.00873 0.00141 -3.13853 D10 -2.15444 -0.00030 -0.02419 0.00180 -0.02241 -2.17685 D11 0.97581 0.00050 -0.00511 0.01315 0.00805 0.98386 D12 -0.08615 -0.00059 -0.02498 0.00178 -0.02322 -0.10936 D13 3.04410 0.00021 -0.00591 0.01313 0.00725 3.05135 D14 2.03105 -0.00036 -0.02421 0.00296 -0.02127 2.00978 D15 -1.12188 0.00045 -0.00513 0.01431 0.00920 -1.11269 D16 -1.98121 0.00010 -0.03378 0.01806 -0.01573 -1.99693 D17 1.14899 -0.00011 -0.03277 0.00854 -0.02422 1.12476 D18 0.14319 -0.00011 -0.03138 0.01083 -0.02055 0.12264 D19 -3.00981 -0.00032 -0.03037 0.00132 -0.02905 -3.03885 D20 2.20658 0.00011 -0.03417 0.01775 -0.01642 2.19016 D21 -0.94641 -0.00010 -0.03315 0.00823 -0.02492 -0.97133 D22 3.13030 0.00110 0.01870 0.00854 0.02722 -3.12567 D23 0.01203 -0.00014 0.00862 -0.00539 0.00321 0.01524 D24 0.00050 0.00027 -0.00119 -0.00328 -0.00444 -0.00395 D25 -3.11777 -0.00098 -0.01126 -0.01722 -0.02845 3.13697 D26 3.13393 -0.00038 0.00237 -0.01251 -0.01014 3.12378 D27 -0.01794 0.00001 0.00734 -0.01089 -0.00355 -0.02149 D28 0.00418 -0.00016 0.00132 -0.00265 -0.00133 0.00285 D29 3.13550 0.00023 0.00629 -0.00103 0.00526 3.14076 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.045685 0.001800 NO RMS Displacement 0.013841 0.001200 NO Predicted change in Energy=-7.305666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175511 0.890531 1.409676 2 1 0 1.003086 1.587868 1.495167 3 1 0 -0.348129 1.111792 0.485809 4 6 0 -0.780990 1.117377 2.611238 5 1 0 -0.256229 0.897894 3.534952 6 1 0 -1.606954 0.417821 2.526618 7 6 0 0.695362 -0.526146 1.381272 8 6 0 0.436529 -1.403412 0.434661 9 1 0 1.305923 -0.812559 2.220957 10 1 0 0.820649 -2.405094 0.469811 11 1 0 -0.171815 -1.156487 -0.416191 12 6 0 -1.304909 2.532233 2.638520 13 6 0 -1.036575 3.415074 3.577046 14 1 0 -1.926600 2.813087 1.805064 15 1 0 -1.422912 4.415826 3.540512 16 1 0 -0.421163 3.172824 4.424194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085573 0.000000 3 H 1.084751 1.752494 0.000000 4 C 1.552452 2.156364 2.169066 0.000000 5 H 2.168699 2.494526 3.058017 1.084801 0.000000 6 H 2.155968 3.040594 2.496225 1.085705 1.752617 7 C 1.509313 2.139327 2.138590 2.528557 2.751682 8 C 2.506184 3.223882 2.635252 3.546014 3.922720 9 H 2.199210 2.525971 3.074045 2.869177 2.663185 10 H 3.487219 4.126547 3.706047 4.422529 4.632979 11 H 2.764907 3.544739 2.447403 3.834955 4.454115 12 C 2.529207 2.743342 2.750862 1.508991 2.138780 13 C 3.541182 3.439931 3.915969 2.505499 2.635699 14 H 2.876009 3.190652 2.669534 2.199494 3.074185 15 H 4.418498 4.250441 4.626339 3.486457 3.706349 16 H 3.827820 3.622122 4.445679 2.764263 2.448113 6 7 8 9 10 6 H 0.000000 7 C 2.739262 0.000000 8 C 3.445142 1.316306 0.000000 9 H 3.176809 1.076981 2.072633 0.000000 10 H 4.253536 2.092105 1.073383 2.416231 0.000000 11 H 3.632933 2.092893 1.074711 3.042458 1.824556 12 C 2.138805 3.864639 4.835173 4.263617 5.796421 13 C 3.226803 4.832623 5.938218 5.019876 6.854091 14 H 2.521927 4.266704 5.024067 4.875191 6.046462 15 H 4.128668 5.794177 6.853274 6.043491 7.809464 16 H 3.549216 4.918169 6.131390 4.870355 6.949275 11 12 13 14 15 11 H 0.000000 12 C 4.921566 0.000000 13 C 6.131307 1.316148 0.000000 14 H 4.875527 1.077045 2.072306 0.000000 15 H 6.947764 2.091755 1.073357 2.415420 0.000000 16 H 6.498803 2.092845 1.074746 3.042301 1.824678 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543414 0.170649 0.525229 2 1 0 0.210843 -0.193584 1.492286 3 1 0 0.647623 1.248021 0.596611 4 6 0 -0.544754 -0.173247 -0.527259 5 1 0 -0.649954 -1.250695 -0.596782 6 1 0 -0.210295 0.188837 -1.494620 7 6 0 1.870339 -0.453241 0.167382 8 6 0 2.958421 0.219442 -0.142842 9 1 0 1.888622 -1.530029 0.158306 10 1 0 3.874903 -0.274445 -0.404163 11 1 0 2.978199 1.293952 -0.149100 12 6 0 -1.870995 0.453383 -0.173038 13 6 0 -2.956475 -0.216967 0.150395 14 1 0 -1.891516 1.530223 -0.177695 15 1 0 -3.872253 0.279035 0.410064 16 1 0 -2.975878 -1.291425 0.165893 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9215733 1.3630855 1.3458092 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0711142042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692532775 A.U. after 10 cycles Convg = 0.5920D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007981 -0.000093689 -0.000234088 2 1 0.000033420 -0.000042375 0.000018640 3 1 0.000054970 -0.000048728 -0.000065614 4 6 -0.000272904 -0.000228992 0.000212269 5 1 -0.000080504 0.000113072 0.000054816 6 1 0.000041275 0.000071371 0.000040497 7 6 -0.000098499 0.000034863 -0.000053681 8 6 -0.000293006 0.000090985 0.000237094 9 1 0.000139024 0.000056925 -0.000106327 10 1 0.000049247 0.000025643 0.000015462 11 1 0.000191838 0.000091472 -0.000054457 12 6 0.000207021 0.000059913 -0.000150341 13 6 0.000003449 -0.000039611 0.000114154 14 1 0.000057033 -0.000094832 0.000031996 15 1 -0.000049837 0.000003154 0.000035782 16 1 0.000009492 0.000000830 -0.000096200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293006 RMS 0.000115362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000286123 RMS 0.000088218 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.80D-05 DEPred=-7.31D-05 R= 9.31D-01 SS= 1.41D+00 RLast= 8.24D-02 DXNew= 2.4000D+00 2.4705D-01 Trust test= 9.31D-01 RLast= 8.24D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00240 0.00244 0.01268 0.01724 Eigenvalues --- 0.02676 0.02692 0.02773 0.03863 0.03989 Eigenvalues --- 0.04311 0.05231 0.05382 0.08979 0.09145 Eigenvalues --- 0.12643 0.12757 0.14731 0.15987 0.16000 Eigenvalues --- 0.16003 0.16029 0.16078 0.20350 0.21361 Eigenvalues --- 0.22045 0.23275 0.27893 0.28565 0.29123 Eigenvalues --- 0.36824 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37245 0.37274 0.37419 Eigenvalues --- 0.53997 0.61834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.43855723D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91332 0.06392 0.00101 0.02175 Iteration 1 RMS(Cart)= 0.00517490 RMS(Int)= 0.00001316 Iteration 2 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05144 0.00000 0.00005 -0.00012 -0.00007 2.05136 R2 2.04988 0.00002 0.00007 -0.00005 0.00002 2.04990 R3 2.93371 0.00022 -0.00019 0.00091 0.00072 2.93443 R4 2.85219 -0.00029 -0.00005 -0.00069 -0.00074 2.85145 R5 2.04998 -0.00002 0.00008 -0.00016 -0.00009 2.04989 R6 2.05169 -0.00008 0.00011 -0.00039 -0.00028 2.05140 R7 2.85158 -0.00015 -0.00004 -0.00012 -0.00016 2.85142 R8 2.48746 -0.00027 -0.00011 -0.00023 -0.00034 2.48712 R9 2.03520 -0.00002 -0.00001 -0.00008 -0.00009 2.03511 R10 2.02840 -0.00001 0.00002 -0.00005 -0.00004 2.02837 R11 2.03091 -0.00004 0.00004 -0.00016 -0.00012 2.03079 R12 2.48716 0.00001 -0.00013 0.00029 0.00016 2.48732 R13 2.03532 -0.00008 0.00006 -0.00030 -0.00024 2.03508 R14 2.02835 0.00002 0.00002 0.00001 0.00003 2.02838 R15 2.03097 -0.00007 0.00002 -0.00020 -0.00018 2.03080 A1 1.87974 0.00001 -0.00009 0.00029 0.00020 1.87994 A2 1.89113 0.00001 0.00018 -0.00013 0.00006 1.89118 A3 1.91968 -0.00005 0.00022 -0.00117 -0.00095 1.91873 A4 1.90918 0.00006 -0.00003 0.00081 0.00077 1.90995 A5 1.91951 -0.00005 0.00006 -0.00042 -0.00036 1.91915 A6 1.94328 0.00003 -0.00033 0.00062 0.00029 1.94357 A7 1.90862 0.00017 0.00008 0.00085 0.00093 1.90955 A8 1.89046 0.00008 -0.00006 0.00084 0.00078 1.89124 A9 1.94434 -0.00023 0.00049 -0.00152 -0.00104 1.94330 A10 1.87970 -0.00004 -0.00029 0.00060 0.00031 1.88001 A11 1.92012 -0.00005 -0.00004 -0.00115 -0.00118 1.91894 A12 1.91921 0.00007 -0.00021 0.00049 0.00027 1.91949 A13 2.17896 -0.00013 -0.00003 -0.00082 -0.00084 2.17812 A14 2.01552 0.00007 -0.00002 0.00057 0.00055 2.01607 A15 2.08855 0.00006 0.00006 0.00022 0.00029 2.08884 A16 2.12707 -0.00003 0.00014 -0.00039 -0.00025 2.12682 A17 2.12648 -0.00003 0.00008 -0.00034 -0.00026 2.12622 A18 2.02963 0.00006 -0.00024 0.00073 0.00050 2.03013 A19 2.17857 -0.00005 0.00027 -0.00072 -0.00045 2.17812 A20 2.01630 -0.00006 -0.00020 0.00005 -0.00014 2.01616 A21 2.08815 0.00011 -0.00006 0.00069 0.00064 2.08878 A22 2.12675 0.00003 0.00006 0.00007 0.00012 2.12687 A23 2.12660 -0.00005 0.00016 -0.00055 -0.00039 2.12621 A24 2.02984 0.00002 -0.00022 0.00049 0.00027 2.03010 D1 -1.09493 0.00009 -0.00103 -0.00077 -0.00180 -1.09673 D2 -3.13889 -0.00001 -0.00069 -0.00243 -0.00313 3.14117 D3 1.03131 -0.00001 -0.00069 -0.00264 -0.00334 1.02798 D4 -3.13962 0.00004 -0.00101 -0.00149 -0.00250 3.14107 D5 1.09960 -0.00006 -0.00067 -0.00315 -0.00383 1.09578 D6 -1.01337 -0.00006 -0.00067 -0.00337 -0.00404 -1.01741 D7 1.01841 0.00005 -0.00084 -0.00192 -0.00276 1.01565 D8 -1.02556 -0.00005 -0.00051 -0.00358 -0.00409 -1.02965 D9 -3.13853 -0.00005 -0.00051 -0.00379 -0.00430 3.14035 D10 -2.17685 0.00002 -0.00449 -0.00321 -0.00770 -2.18455 D11 0.98386 -0.00003 -0.00638 -0.00180 -0.00817 0.97569 D12 -0.10936 -0.00003 -0.00442 -0.00383 -0.00825 -0.11761 D13 3.05135 -0.00008 -0.00631 -0.00241 -0.00873 3.04262 D14 2.00978 0.00003 -0.00464 -0.00268 -0.00732 2.00246 D15 -1.11269 -0.00002 -0.00653 -0.00127 -0.00780 -1.12049 D16 -1.99693 -0.00004 -0.00831 0.00208 -0.00623 -2.00316 D17 1.12476 0.00001 -0.00694 0.00358 -0.00336 1.12140 D18 0.12264 -0.00001 -0.00790 0.00135 -0.00655 0.11609 D19 -3.03885 0.00004 -0.00653 0.00285 -0.00368 -3.04254 D20 2.19016 -0.00004 -0.00840 0.00168 -0.00672 2.18344 D21 -0.97133 0.00001 -0.00704 0.00318 -0.00386 -0.97518 D22 -3.12567 -0.00006 -0.00155 0.00145 -0.00009 -3.12576 D23 0.01524 0.00016 0.00028 0.00492 0.00520 0.02044 D24 -0.00395 -0.00001 0.00042 -0.00001 0.00041 -0.00354 D25 3.13697 0.00021 0.00224 0.00345 0.00569 -3.14052 D26 3.12378 0.00007 0.00166 0.00136 0.00302 3.12680 D27 -0.02149 0.00007 0.00130 0.00244 0.00374 -0.01775 D28 0.00285 0.00003 0.00024 -0.00019 0.00005 0.00290 D29 3.14076 0.00003 -0.00011 0.00089 0.00078 3.14154 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.017515 0.001800 NO RMS Displacement 0.005175 0.001200 NO Predicted change in Energy=-2.960355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175508 0.890855 1.407516 2 1 0 1.002424 1.588970 1.492566 3 1 0 -0.347744 1.110106 0.482940 4 6 0 -0.781592 1.117725 2.609088 5 1 0 -0.258149 0.897867 3.533406 6 1 0 -1.608776 0.419918 2.523858 7 6 0 0.697820 -0.524529 1.380594 8 6 0 0.433561 -1.404846 0.438574 9 1 0 1.315192 -0.807101 2.216533 10 1 0 0.819662 -2.405734 0.474062 11 1 0 -0.177432 -1.159713 -0.410818 12 6 0 -1.302329 2.533658 2.636664 13 6 0 -1.037910 3.412990 3.579705 14 1 0 -1.919893 2.817190 1.801215 15 1 0 -1.423598 4.414080 3.545185 16 1 0 -0.425961 3.167194 4.428219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085536 0.000000 3 H 1.084760 1.752600 0.000000 4 C 1.552831 2.156711 2.169974 0.000000 5 H 2.169680 2.496336 3.059152 1.084755 0.000000 6 H 2.156773 3.041153 2.496379 1.085556 1.752659 7 C 1.508922 2.138270 2.137993 2.528805 2.751669 8 C 2.505131 3.224506 2.633892 3.542752 3.919047 9 H 2.199191 2.522520 3.073496 2.873248 2.667671 10 H 3.486226 4.126550 3.704598 4.420081 4.629799 11 H 2.763284 3.545446 2.445380 3.830348 4.449388 12 C 2.528558 2.741036 2.752501 1.508905 2.137819 13 C 3.542873 3.441825 3.920403 2.505203 2.633632 14 H 2.873408 3.184921 2.669015 2.199220 3.073383 15 H 4.420394 4.252066 4.631528 3.486317 3.704345 16 H 3.829899 3.626173 4.450051 2.763338 2.445137 6 7 8 9 10 6 H 0.000000 7 C 2.742156 0.000000 8 C 3.442283 1.316128 0.000000 9 H 3.185845 1.076935 2.072610 0.000000 10 H 4.252444 2.091789 1.073365 2.416068 0.000000 11 H 3.627162 2.092531 1.074649 3.042242 1.824769 12 C 2.138816 3.864041 4.832880 4.264809 5.794591 13 C 3.224776 4.832484 5.936621 5.020408 6.852237 14 H 2.523078 4.265727 5.022064 4.875833 6.045282 15 H 4.126831 5.794456 6.852734 6.043758 7.808577 16 H 3.545866 4.917287 6.128588 4.870132 6.945823 11 12 13 14 15 11 H 0.000000 12 C 4.918692 0.000000 13 C 6.129789 1.316233 0.000000 14 H 4.872886 1.076917 2.072654 0.000000 15 H 6.947666 2.091914 1.073372 2.416153 0.000000 16 H 6.496165 2.092620 1.074651 3.042282 1.824762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544170 0.171689 0.526458 2 1 0 0.210922 -0.192997 1.493069 3 1 0 0.650430 1.248803 0.598837 4 6 0 -0.544134 -0.170434 -0.527026 5 1 0 -0.649714 -1.247605 -0.599490 6 1 0 -0.211134 0.194622 -1.493606 7 6 0 1.870180 -0.453890 0.169818 8 6 0 2.956677 0.218001 -0.146855 9 1 0 1.889488 -1.530650 0.167849 10 1 0 3.873039 -0.276680 -0.407013 11 1 0 2.976270 1.292439 -0.155117 12 6 0 -1.870392 0.453872 -0.169149 13 6 0 -2.956544 -0.219154 0.146728 14 1 0 -1.890778 1.530594 -0.166995 15 1 0 -3.873410 0.274582 0.406941 16 1 0 -2.974857 -1.293611 0.155687 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9119729 1.3636750 1.3463884 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0903817675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692534991 A.U. after 9 cycles Convg = 0.5747D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156229 -0.000076110 -0.000030769 2 1 -0.000029094 0.000076314 0.000030431 3 1 -0.000035111 0.000018337 0.000030320 4 6 0.000041792 0.000081144 -0.000029946 5 1 0.000012661 -0.000034043 -0.000010860 6 1 0.000007704 -0.000002118 -0.000022695 7 6 -0.000145862 -0.000015745 0.000033410 8 6 0.000114582 -0.000003450 -0.000043577 9 1 -0.000002016 0.000007042 -0.000000605 10 1 -0.000011851 -0.000017954 -0.000018565 11 1 -0.000048740 -0.000026876 0.000029051 12 6 -0.000060957 0.000031085 0.000159830 13 6 0.000007483 -0.000043005 -0.000133491 14 1 0.000003907 -0.000001028 -0.000014053 15 1 0.000016409 0.000009723 0.000006116 16 1 -0.000027138 -0.000003317 0.000015402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159830 RMS 0.000055248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000105328 RMS 0.000029419 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.22D-06 DEPred=-2.96D-06 R= 7.49D-01 SS= 1.41D+00 RLast= 2.74D-02 DXNew= 2.4000D+00 8.2065D-02 Trust test= 7.49D-01 RLast= 2.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00232 0.00245 0.01305 0.01738 Eigenvalues --- 0.02677 0.02690 0.02951 0.03951 0.04270 Eigenvalues --- 0.04339 0.05237 0.05383 0.08968 0.09761 Eigenvalues --- 0.12671 0.12762 0.14959 0.15908 0.15991 Eigenvalues --- 0.16000 0.16016 0.16083 0.20712 0.21356 Eigenvalues --- 0.22117 0.23280 0.28038 0.28481 0.29067 Eigenvalues --- 0.36744 0.37194 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37259 0.37297 0.37407 Eigenvalues --- 0.54658 0.61573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.61014514D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74106 0.23934 0.01887 -0.00604 0.00677 Iteration 1 RMS(Cart)= 0.00097580 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05136 0.00003 0.00003 0.00004 0.00007 2.05143 R2 2.04990 -0.00001 0.00000 0.00000 0.00001 2.04991 R3 2.93443 -0.00002 -0.00022 0.00021 -0.00001 2.93441 R4 2.85145 0.00002 0.00022 -0.00025 -0.00004 2.85141 R5 2.04989 0.00000 0.00003 -0.00001 0.00002 2.04991 R6 2.05140 0.00000 0.00009 -0.00009 0.00000 2.05140 R7 2.85142 0.00002 0.00007 -0.00011 -0.00004 2.85138 R8 2.48712 0.00005 0.00005 -0.00003 0.00002 2.48715 R9 2.03511 0.00000 0.00002 -0.00002 0.00000 2.03511 R10 2.02837 0.00001 0.00001 0.00002 0.00003 2.02839 R11 2.03079 0.00000 0.00003 -0.00004 0.00000 2.03079 R12 2.48732 -0.00011 -0.00008 -0.00007 -0.00016 2.48716 R13 2.03508 0.00001 0.00007 -0.00005 0.00002 2.03510 R14 2.02838 0.00000 -0.00001 0.00002 0.00001 2.02839 R15 2.03080 0.00000 0.00005 -0.00005 -0.00001 2.03079 A1 1.87994 0.00000 -0.00005 0.00007 0.00002 1.87996 A2 1.89118 -0.00004 0.00001 -0.00022 -0.00021 1.89097 A3 1.91873 0.00007 0.00032 0.00028 0.00060 1.91933 A4 1.90995 -0.00003 -0.00021 -0.00019 -0.00040 1.90955 A5 1.91915 0.00002 0.00007 0.00003 0.00009 1.91925 A6 1.94357 -0.00003 -0.00014 0.00003 -0.00011 1.94346 A7 1.90955 -0.00003 -0.00023 0.00021 -0.00002 1.90953 A8 1.89124 -0.00003 -0.00022 -0.00004 -0.00025 1.89099 A9 1.94330 0.00005 0.00036 -0.00022 0.00014 1.94344 A10 1.88001 0.00001 -0.00010 0.00005 -0.00005 1.87996 A11 1.91894 0.00002 0.00027 0.00004 0.00031 1.91925 A12 1.91949 -0.00002 -0.00010 -0.00003 -0.00014 1.91935 A13 2.17812 0.00006 0.00019 0.00003 0.00023 2.17835 A14 2.01607 -0.00004 -0.00012 -0.00005 -0.00016 2.01591 A15 2.08884 -0.00002 -0.00007 0.00002 -0.00005 2.08879 A16 2.12682 0.00003 0.00007 0.00007 0.00015 2.12697 A17 2.12622 0.00000 0.00006 -0.00005 0.00000 2.12623 A18 2.03013 -0.00002 -0.00013 -0.00002 -0.00015 2.02998 A19 2.17812 0.00004 0.00014 0.00004 0.00019 2.17830 A20 2.01616 -0.00003 0.00003 -0.00022 -0.00018 2.01598 A21 2.08878 -0.00001 -0.00018 0.00016 -0.00002 2.08876 A22 2.12687 0.00002 -0.00003 0.00014 0.00011 2.12697 A23 2.12621 0.00000 0.00010 -0.00009 0.00001 2.12622 A24 2.03010 -0.00001 -0.00007 -0.00005 -0.00012 2.02998 D1 -1.09673 -0.00004 0.00038 -0.00023 0.00015 -1.09657 D2 3.14117 -0.00002 0.00075 -0.00038 0.00037 3.14154 D3 1.02798 -0.00001 0.00080 -0.00018 0.00062 1.02860 D4 3.14107 -0.00001 0.00055 -0.00008 0.00047 3.14154 D5 1.09578 0.00002 0.00092 -0.00024 0.00069 1.09646 D6 -1.01741 0.00003 0.00097 -0.00003 0.00094 -1.01648 D7 1.01565 0.00000 0.00070 0.00000 0.00070 1.01634 D8 -1.02965 0.00003 0.00107 -0.00016 0.00091 -1.02873 D9 3.14035 0.00004 0.00111 0.00005 0.00116 3.14151 D10 -2.18455 -0.00002 0.00104 -0.00201 -0.00097 -2.18551 D11 0.97569 -0.00004 0.00042 -0.00223 -0.00181 0.97388 D12 -0.11761 0.00004 0.00122 -0.00173 -0.00052 -0.11813 D13 3.04262 0.00002 0.00059 -0.00195 -0.00136 3.04127 D14 2.00246 0.00000 0.00091 -0.00194 -0.00103 2.00143 D15 -1.12049 -0.00002 0.00029 -0.00216 -0.00187 -1.12236 D16 -2.00316 0.00001 -0.00022 0.00151 0.00129 -2.00186 D17 1.12140 -0.00002 -0.00063 0.00058 -0.00005 1.12135 D18 0.11609 0.00001 -0.00009 0.00166 0.00157 0.11766 D19 -3.04254 -0.00001 -0.00050 0.00073 0.00022 -3.04231 D20 2.18344 0.00002 -0.00011 0.00173 0.00161 2.18506 D21 -0.97518 0.00000 -0.00053 0.00079 0.00027 -0.97492 D22 -3.12576 0.00000 -0.00063 0.00039 -0.00025 -3.12601 D23 0.02044 -0.00006 -0.00141 -0.00027 -0.00168 0.01876 D24 -0.00354 0.00001 0.00001 0.00061 0.00063 -0.00291 D25 -3.14052 -0.00005 -0.00077 -0.00004 -0.00081 -3.14133 D26 3.12680 -0.00002 -0.00040 -0.00055 -0.00095 3.12585 D27 -0.01775 -0.00004 -0.00075 -0.00056 -0.00131 -0.01906 D28 0.00290 0.00000 0.00002 0.00042 0.00045 0.00335 D29 3.14154 -0.00001 -0.00032 0.00042 0.00009 -3.14156 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003580 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-3.128039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176380 0.891105 1.408050 2 1 0 1.003219 1.589257 1.493985 3 1 0 -0.346672 1.111160 0.483548 4 6 0 -0.781295 1.117524 2.609240 5 1 0 -0.258243 0.897409 3.533732 6 1 0 -1.608161 0.419427 2.523293 7 6 0 0.697958 -0.524515 1.380516 8 6 0 0.433072 -1.404629 0.438463 9 1 0 1.316139 -0.807236 2.215806 10 1 0 0.818906 -2.405653 0.473470 11 1 0 -0.179327 -1.159613 -0.409949 12 6 0 -1.302767 2.533164 2.636816 13 6 0 -1.038173 3.413047 3.579179 14 1 0 -1.920119 2.816326 1.801072 15 1 0 -1.423768 4.414163 3.544165 16 1 0 -0.426368 3.167693 4.427920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085571 0.000000 3 H 1.084763 1.752645 0.000000 4 C 1.552825 2.156575 2.169678 0.000000 5 H 2.169668 2.496098 3.058942 1.084767 0.000000 6 H 2.156579 3.040934 2.496079 1.085556 1.752635 7 C 1.508901 2.138713 2.138045 2.528685 2.751823 8 C 2.505272 3.225298 2.634242 3.542346 3.918926 9 H 2.199064 2.522325 3.073418 2.873799 2.668600 10 H 3.486387 4.127315 3.704949 4.419834 4.629868 11 H 2.763529 3.546782 2.445967 3.829258 4.448616 12 C 2.528655 2.741276 2.751867 1.508884 2.138032 13 C 3.542475 3.441152 3.919156 2.505233 2.634158 14 H 2.873369 3.185264 2.668182 2.199087 3.073464 15 H 4.419886 4.251305 4.630047 3.486356 3.704876 16 H 3.829592 3.625349 4.449017 2.763470 2.445819 6 7 8 9 10 6 H 0.000000 7 C 2.741378 0.000000 8 C 3.440978 1.316141 0.000000 9 H 3.186029 1.076935 2.072591 0.000000 10 H 4.251295 2.091899 1.073379 2.416177 0.000000 11 H 3.624754 2.092544 1.074648 3.042232 1.824695 12 C 2.138700 3.864013 4.832402 4.265465 5.794263 13 C 3.225142 4.832460 5.936216 5.021191 6.852112 14 H 2.522706 4.265257 5.021023 4.876020 6.044324 15 H 4.127237 5.794276 6.852122 6.044388 7.808242 16 H 3.546435 4.917640 6.128665 4.871329 6.946263 11 12 13 14 15 11 H 0.000000 12 C 4.917469 0.000000 13 C 6.128619 1.316150 0.000000 14 H 4.871043 1.076928 2.072576 0.000000 15 H 6.946266 2.091907 1.073379 2.416158 0.000000 16 H 6.495505 2.092548 1.074647 3.042217 1.824696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543971 0.170041 0.527328 2 1 0 0.210244 -0.196844 1.492981 3 1 0 0.649563 1.247068 0.601982 4 6 0 -0.543951 -0.169933 -0.527238 5 1 0 -0.649490 -1.246967 -0.601919 6 1 0 -0.210272 0.196990 -1.492876 7 6 0 1.870261 -0.454070 0.169247 8 6 0 2.956376 0.218806 -0.146697 9 1 0 1.890321 -1.530814 0.166335 10 1 0 3.873020 -0.274922 -0.407732 11 1 0 2.975072 1.293261 -0.154737 12 6 0 -1.870243 0.454090 -0.169082 13 6 0 -2.956420 -0.218920 0.146400 14 1 0 -1.890163 1.530826 -0.165136 15 1 0 -3.873055 0.274700 0.407667 16 1 0 -2.975201 -1.293378 0.153687 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070930 1.3638037 1.3465686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0939562435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535280 A.U. after 8 cycles Convg = 0.5533D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030860 -0.000010333 -0.000031068 2 1 -0.000010317 0.000000032 0.000002693 3 1 -0.000007866 0.000007531 0.000006841 4 6 -0.000032357 0.000003889 0.000033684 5 1 0.000002959 -0.000006746 -0.000007321 6 1 0.000004013 -0.000009679 -0.000006468 7 6 0.000019858 0.000019008 0.000002395 8 6 -0.000016688 -0.000016723 0.000011731 9 1 -0.000006103 -0.000006600 0.000002885 10 1 0.000002292 0.000002620 -0.000003361 11 1 0.000003471 0.000003149 -0.000007001 12 6 0.000035148 0.000016886 -0.000009114 13 6 -0.000005305 0.000006883 -0.000008810 14 1 -0.000017878 -0.000005840 0.000003840 15 1 0.000000881 -0.000001400 0.000001568 16 1 -0.000002966 -0.000002679 0.000007506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035148 RMS 0.000013388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021273 RMS 0.000006027 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.89D-07 DEPred=-3.13D-07 R= 9.24D-01 Trust test= 9.24D-01 RLast= 5.51D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00223 0.00245 0.01432 0.01897 Eigenvalues --- 0.02658 0.02678 0.02994 0.03955 0.04282 Eigenvalues --- 0.04456 0.05222 0.05385 0.08884 0.09063 Eigenvalues --- 0.12703 0.12743 0.14875 0.15871 0.15990 Eigenvalues --- 0.16001 0.16036 0.16081 0.20508 0.21320 Eigenvalues --- 0.22204 0.23358 0.28007 0.28482 0.29079 Eigenvalues --- 0.36758 0.37218 0.37226 0.37230 0.37230 Eigenvalues --- 0.37231 0.37242 0.37256 0.37331 0.37494 Eigenvalues --- 0.54478 0.61747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.35535652D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85237 0.10483 0.03940 0.00420 -0.00079 Iteration 1 RMS(Cart)= 0.00034931 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05143 -0.00001 0.00000 -0.00001 -0.00001 2.05142 R2 2.04991 0.00000 0.00000 0.00000 0.00000 2.04990 R3 2.93441 0.00002 -0.00003 0.00010 0.00007 2.93449 R4 2.85141 0.00000 0.00003 -0.00004 -0.00001 2.85140 R5 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R6 2.05140 0.00000 0.00002 -0.00001 0.00001 2.05141 R7 2.85138 0.00001 0.00000 0.00002 0.00002 2.85140 R8 2.48715 0.00001 0.00001 0.00001 0.00001 2.48716 R9 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R10 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R11 2.03079 0.00000 0.00001 0.00000 0.00001 2.03080 R12 2.48716 0.00000 0.00001 -0.00002 -0.00001 2.48715 R13 2.03510 0.00001 0.00001 0.00000 0.00001 2.03511 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03079 0.00000 0.00001 0.00000 0.00001 2.03080 A1 1.87996 0.00000 -0.00001 0.00003 0.00002 1.87998 A2 1.89097 0.00000 0.00003 -0.00009 -0.00006 1.89091 A3 1.91933 0.00001 -0.00003 0.00014 0.00011 1.91944 A4 1.90955 -0.00001 0.00003 -0.00013 -0.00010 1.90945 A5 1.91925 0.00001 0.00000 0.00008 0.00009 1.91933 A6 1.94346 -0.00001 -0.00001 -0.00004 -0.00005 1.94341 A7 1.90953 0.00000 -0.00003 -0.00003 -0.00006 1.90947 A8 1.89099 0.00000 0.00000 -0.00008 -0.00007 1.89092 A9 1.94344 -0.00001 0.00003 -0.00007 -0.00005 1.94340 A10 1.87996 0.00000 -0.00001 0.00002 0.00001 1.87997 A11 1.91925 0.00001 0.00001 0.00009 0.00009 1.91934 A12 1.91935 0.00001 0.00001 0.00007 0.00008 1.91943 A13 2.17835 0.00000 0.00001 0.00000 0.00002 2.17837 A14 2.01591 0.00000 -0.00001 0.00002 0.00001 2.01592 A15 2.08879 0.00000 -0.00001 -0.00002 -0.00003 2.08876 A16 2.12697 0.00000 -0.00001 0.00003 0.00002 2.12699 A17 2.12623 0.00000 0.00001 -0.00002 -0.00001 2.12622 A18 2.02998 0.00000 0.00000 0.00000 -0.00001 2.02997 A19 2.17830 0.00001 0.00000 0.00005 0.00005 2.17835 A20 2.01598 -0.00001 0.00003 -0.00007 -0.00004 2.01594 A21 2.08876 0.00000 -0.00003 0.00002 0.00000 2.08876 A22 2.12697 0.00000 -0.00002 0.00004 0.00002 2.12699 A23 2.12622 0.00000 0.00002 -0.00003 -0.00001 2.12622 A24 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 D1 -1.09657 0.00000 0.00005 -0.00001 0.00004 -1.09654 D2 3.14154 0.00000 0.00008 0.00002 0.00010 -3.14155 D3 1.02860 0.00000 0.00005 0.00003 0.00008 1.02868 D4 3.14154 0.00000 0.00003 0.00007 0.00011 -3.14154 D5 1.09646 0.00001 0.00006 0.00011 0.00017 1.09664 D6 -1.01648 0.00000 0.00004 0.00011 0.00015 -1.01632 D7 1.01634 0.00000 0.00002 0.00008 0.00010 1.01645 D8 -1.02873 0.00000 0.00005 0.00012 0.00017 -1.02856 D9 3.14151 0.00000 0.00003 0.00012 0.00015 -3.14152 D10 -2.18551 -0.00001 0.00062 -0.00081 -0.00018 -2.18570 D11 0.97388 0.00000 0.00062 -0.00045 0.00017 0.97405 D12 -0.11813 0.00000 0.00059 -0.00063 -0.00004 -0.11817 D13 3.04127 0.00001 0.00058 -0.00027 0.00031 3.04158 D14 2.00143 0.00000 0.00061 -0.00076 -0.00015 2.00128 D15 -1.12236 0.00000 0.00061 -0.00040 0.00021 -1.12215 D16 -2.00186 0.00000 0.00024 0.00029 0.00053 -2.00133 D17 1.12135 0.00001 0.00034 0.00066 0.00100 1.12235 D18 0.11766 -0.00001 0.00022 0.00027 0.00049 0.11815 D19 -3.04231 0.00000 0.00032 0.00063 0.00095 -3.04136 D20 2.18506 0.00000 0.00022 0.00039 0.00060 2.18566 D21 -0.97492 0.00001 0.00032 0.00075 0.00107 -0.97385 D22 -3.12601 0.00000 -0.00010 0.00017 0.00007 -3.12594 D23 0.01876 0.00001 -0.00001 0.00029 0.00028 0.01904 D24 -0.00291 -0.00001 -0.00009 -0.00021 -0.00030 -0.00321 D25 -3.14133 0.00000 0.00000 -0.00009 -0.00009 -3.14142 D26 3.12585 0.00000 0.00004 0.00017 0.00021 3.12606 D27 -0.01906 0.00000 0.00002 -0.00006 -0.00003 -0.01909 D28 0.00335 0.00000 -0.00007 -0.00020 -0.00027 0.00308 D29 -3.14156 -0.00001 -0.00008 -0.00043 -0.00051 3.14112 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001430 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-2.285752D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5528 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3162 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7138 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3447 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9698 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4092 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9647 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.352 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4082 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3458 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.351 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7137 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.9647 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.9708 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.8103 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5031 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6789 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8666 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8239 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3092 -DE/DX = 0.0 ! ! A19 A(4,12,13) 124.8076 -DE/DX = 0.0 ! ! A20 A(4,12,14) 115.5069 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6772 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8667 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8236 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -62.8291 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0032 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 58.9343 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -180.0032 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 62.8227 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -58.2398 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 58.232 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -58.942 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -180.0046 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -125.2207 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 55.7993 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -6.7683 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 174.2517 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 114.6735 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -64.3066 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) -114.6983 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) 64.2486 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 6.7415 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) -174.3116 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) 125.1945 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) -55.8587 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.1072 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 1.0747 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.1668 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9849 -DE/DX = 0.0 ! ! D26 D(4,12,13,15) 179.0979 -DE/DX = 0.0 ! ! D27 D(4,12,13,16) -1.0918 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1918 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 180.0021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176380 0.891105 1.408050 2 1 0 1.003219 1.589257 1.493985 3 1 0 -0.346672 1.111160 0.483548 4 6 0 -0.781295 1.117524 2.609240 5 1 0 -0.258243 0.897409 3.533732 6 1 0 -1.608161 0.419427 2.523293 7 6 0 0.697958 -0.524515 1.380516 8 6 0 0.433072 -1.404629 0.438463 9 1 0 1.316139 -0.807236 2.215806 10 1 0 0.818906 -2.405653 0.473470 11 1 0 -0.179327 -1.159613 -0.409949 12 6 0 -1.302767 2.533164 2.636816 13 6 0 -1.038173 3.413047 3.579179 14 1 0 -1.920119 2.816326 1.801072 15 1 0 -1.423768 4.414163 3.544165 16 1 0 -0.426368 3.167693 4.427920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085571 0.000000 3 H 1.084763 1.752645 0.000000 4 C 1.552825 2.156575 2.169678 0.000000 5 H 2.169668 2.496098 3.058942 1.084767 0.000000 6 H 2.156579 3.040934 2.496079 1.085556 1.752635 7 C 1.508901 2.138713 2.138045 2.528685 2.751823 8 C 2.505272 3.225298 2.634242 3.542346 3.918926 9 H 2.199064 2.522325 3.073418 2.873799 2.668600 10 H 3.486387 4.127315 3.704949 4.419834 4.629868 11 H 2.763529 3.546782 2.445967 3.829258 4.448616 12 C 2.528655 2.741276 2.751867 1.508884 2.138032 13 C 3.542475 3.441152 3.919156 2.505233 2.634158 14 H 2.873369 3.185264 2.668182 2.199087 3.073464 15 H 4.419886 4.251305 4.630047 3.486356 3.704876 16 H 3.829592 3.625349 4.449017 2.763470 2.445819 6 7 8 9 10 6 H 0.000000 7 C 2.741378 0.000000 8 C 3.440978 1.316141 0.000000 9 H 3.186029 1.076935 2.072591 0.000000 10 H 4.251295 2.091899 1.073379 2.416177 0.000000 11 H 3.624754 2.092544 1.074648 3.042232 1.824695 12 C 2.138700 3.864013 4.832402 4.265465 5.794263 13 C 3.225142 4.832460 5.936216 5.021191 6.852112 14 H 2.522706 4.265257 5.021023 4.876020 6.044324 15 H 4.127237 5.794276 6.852122 6.044388 7.808242 16 H 3.546435 4.917640 6.128665 4.871329 6.946263 11 12 13 14 15 11 H 0.000000 12 C 4.917469 0.000000 13 C 6.128619 1.316150 0.000000 14 H 4.871043 1.076928 2.072576 0.000000 15 H 6.946266 2.091907 1.073379 2.416158 0.000000 16 H 6.495505 2.092548 1.074647 3.042217 1.824696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543971 0.170041 0.527328 2 1 0 0.210244 -0.196844 1.492981 3 1 0 0.649563 1.247068 0.601982 4 6 0 -0.543951 -0.169933 -0.527238 5 1 0 -0.649490 -1.246967 -0.601919 6 1 0 -0.210272 0.196990 -1.492876 7 6 0 1.870261 -0.454070 0.169247 8 6 0 2.956376 0.218806 -0.146697 9 1 0 1.890321 -1.530814 0.166335 10 1 0 3.873020 -0.274922 -0.407732 11 1 0 2.975072 1.293261 -0.154737 12 6 0 -1.870243 0.454090 -0.169082 13 6 0 -2.956420 -0.218920 0.146400 14 1 0 -1.890163 1.530826 -0.165136 15 1 0 -3.873055 0.274700 0.407667 16 1 0 -2.975201 -1.293378 0.153687 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070930 1.3638037 1.3465686 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56538 -0.52798 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34210 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43787 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85538 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94066 0.98692 0.99997 1.01562 1.01846 Alpha virt. eigenvalues -- 1.09461 1.10511 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19321 1.21500 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36847 1.39495 1.39600 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66277 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81098 1.98570 2.16359 2.22780 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462937 0.382655 0.391655 0.234589 -0.043497 -0.049124 2 H 0.382655 0.500992 -0.022577 -0.049127 -0.001045 0.003367 3 H 0.391655 -0.022577 0.499279 -0.043497 0.002813 -0.001046 4 C 0.234589 -0.049127 -0.043497 5.462934 0.391656 0.382651 5 H -0.043497 -0.001045 0.002813 0.391656 0.499277 -0.022577 6 H -0.049124 0.003367 -0.001046 0.382651 -0.022577 0.500991 7 C 0.273838 -0.045516 -0.049638 -0.082155 -0.000106 0.000959 8 C -0.080086 0.000950 0.001785 0.000763 0.000182 0.000917 9 H -0.040154 -0.000553 0.002211 -0.000137 0.001403 0.000209 10 H 0.002628 -0.000059 0.000055 -0.000070 0.000000 -0.000010 11 H -0.001950 0.000058 0.002263 0.000056 0.000003 0.000062 12 C -0.082159 0.000961 -0.000107 0.273827 -0.049640 -0.045523 13 C 0.000763 0.000916 0.000182 -0.080092 0.001785 0.000948 14 H -0.000139 0.000209 0.001405 -0.040150 0.002211 -0.000551 15 H -0.000070 -0.000010 0.000000 0.002628 0.000055 -0.000059 16 H 0.000056 0.000061 0.000003 -0.001950 0.002263 0.000058 7 8 9 10 11 12 1 C 0.273838 -0.080086 -0.040154 0.002628 -0.001950 -0.082159 2 H -0.045516 0.000950 -0.000553 -0.000059 0.000058 0.000961 3 H -0.049638 0.001785 0.002211 0.000055 0.002263 -0.000107 4 C -0.082155 0.000763 -0.000137 -0.000070 0.000056 0.273827 5 H -0.000106 0.000182 0.001403 0.000000 0.000003 -0.049640 6 H 0.000959 0.000917 0.000209 -0.000010 0.000062 -0.045523 7 C 5.268814 0.544580 0.398238 -0.051141 -0.054804 0.004458 8 C 0.544580 5.195543 -0.040981 0.396010 0.399802 -0.000055 9 H 0.398238 -0.040981 0.459311 -0.002116 0.002310 -0.000032 10 H -0.051141 0.396010 -0.002116 0.466150 -0.021668 0.000001 11 H -0.054804 0.399802 0.002310 -0.021668 0.469528 -0.000001 12 C 0.004458 -0.000055 -0.000032 0.000001 -0.000001 5.268836 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544583 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398237 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051142 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054803 13 14 15 16 1 C 0.000763 -0.000139 -0.000070 0.000056 2 H 0.000916 0.000209 -0.000010 0.000061 3 H 0.000182 0.001405 0.000000 0.000003 4 C -0.080092 -0.040150 0.002628 -0.001950 5 H 0.001785 0.002211 0.000055 0.002263 6 H 0.000948 -0.000551 -0.000059 0.000058 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544583 0.398237 -0.051142 -0.054803 13 C 5.195546 -0.040982 0.396009 0.399802 14 H -0.040982 0.459310 -0.002115 0.002310 15 H 0.396009 -0.002115 0.466154 -0.021668 16 H 0.399802 0.002310 -0.021668 0.469529 Mulliken atomic charges: 1 1 C -0.451943 2 H 0.228718 3 H 0.215214 4 C -0.451926 5 H 0.215216 6 H 0.228727 7 C -0.207439 8 C -0.419411 9 H 0.220289 10 H 0.210221 11 H 0.204342 12 C -0.207443 13 C -0.419409 14 H 0.220286 15 H 0.210217 16 H 0.204341 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008011 4 C -0.007984 7 C 0.012851 8 C -0.004848 12 C 0.012843 13 C -0.004851 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8998 YY= -36.1949 ZZ= -42.0925 XY= 0.0375 XZ= -1.6277 YZ= -0.2398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8675 ZZ= -3.0301 XY= 0.0375 XZ= -1.6277 YZ= -0.2398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0002 ZZZ= 0.0008 XYY= 0.0003 XXY= -0.0031 XXZ= -0.0006 XZZ= 0.0009 YZZ= 0.0000 YYZ= 0.0012 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1946 YYYY= -93.2279 ZZZZ= -87.8068 XXXY= -3.9095 XXXZ= -36.2297 YYYX= 1.7146 YYYZ= -0.1313 ZZZX= -1.0233 ZZZY= -1.3286 XXYY= -183.2123 XXZZ= -217.9018 YYZZ= -33.4075 XXYZ= 1.2264 YYXZ= -0.6208 ZZXY= 0.2034 N-N= 2.130939562435D+02 E-N=-9.643628974315D+02 KE= 2.312829489096D+02 1|1|UNPC-CHWS-LAP80|FOpt|RHF|3-21G|C6H10|NHT10|30-Oct-2012|0||# opt hf /3-21g geom=connectivity||hxdn anti2||0,1|C,0.17638015,0.8911053611,1. 4080502419|H,1.0032190394,1.5892572129,1.4939851099|H,-0.3466715536,1. 1111604414,0.4835484813|C,-0.7812953199,1.1175240249,2.609240066|H,-0. 2582431269,0.8974094044,3.5337315808|H,-1.6081605453,0.4194272566,2.52 32933742|C,0.6979578944,-0.5245151576,1.3805155661|C,0.4330722075,-1.4 046288649,0.4384631412|H,1.3161389101,-0.8072360565,2.2158057056|H,0.8 189059605,-2.4056529672,0.4734697665|H,-0.1793268182,-1.1596127431,-0. 4099488211|C,-1.3027665292,2.5331644425,2.6368161097|C,-1.038173,3.413 0465898,3.579179382|H,-1.9201189586,2.816326119,1.8010717236|H,-1.4237 679323,4.4141625546,3.5441646492|H,-0.4263678281,3.1676932322,4.427920 4432||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6925353|RMSD=5.533e-0 09|RMSF=1.339e-005|Dipole=0.0001171,0.0000209,-0.0000666|Quadrupole=-1 .0279668,0.5474484,0.4805184,-0.6856787,2.2421637,0.1521985|PG=C01 [X( C6H10)]||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 2 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 15:47:45 2012.