Entering Link 1 = C:\G09W\l1.exe PID= 2936. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Feb-2011 ****************************************** %mem=250MB %chk=Z:\Module 3\gauche3_opt_1_mr308.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; ------------------- gauche3_opt_1_mr308 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.38441 -0.55312 -0.11563 H -4.57264 -1.24756 -0.05502 H -6.38738 -0.91047 -0.22172 C -5.14226 0.77902 -0.05802 H -5.95403 1.47347 -0.11864 C -3.69874 1.29334 0.09468 H -3.60846 2.24854 -0.37899 H -3.02337 0.60216 -0.36473 C -3.35717 1.42769 1.5903 H -2.3542 1.78504 1.69639 H -4.03254 2.11887 2.0497 C -3.48711 0.05293 2.27202 H -4.19001 -0.66369 1.90149 C -2.71119 -0.24924 3.34124 H -2.80147 -1.20443 3.8149 H -2.00829 0.46737 3.71177 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.9998 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0002 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -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 -5.384415 -0.553121 -0.115630 2 1 0 -4.572642 -1.247565 -0.055017 3 1 0 -6.387382 -0.910474 -0.221725 4 6 0 -5.142259 0.779024 -0.058023 5 1 0 -5.954031 1.473467 -0.118635 6 6 0 -3.698736 1.293345 0.094676 7 1 0 -3.608457 2.248535 -0.378991 8 1 0 -3.023371 0.602164 -0.364727 9 6 0 -3.357170 1.427688 1.590298 10 1 0 -2.354203 1.785041 1.696394 11 1 0 -4.032536 2.118868 2.049701 12 6 0 -3.487105 0.052927 2.272024 13 1 0 -4.190007 -0.663685 1.901491 14 6 0 -2.711193 -0.249242 3.341239 15 1 0 -2.801470 -1.204433 3.814904 16 1 0 -2.008292 0.467372 3.711773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641061 4.210284 2.148263 2.483995 8 H 2.640315 2.432624 3.691219 2.148263 3.067328 9 C 3.308098 3.367701 4.234691 2.514809 3.109057 10 H 4.234691 4.145553 5.216465 3.444314 4.043534 11 H 3.695370 4.006797 4.458877 2.732978 2.968226 12 C 3.109335 2.878331 3.944430 2.948875 3.717379 13 H 2.346829 2.077318 3.065518 2.613022 3.429302 14 C 4.380456 3.999525 5.162006 4.303765 5.045241 15 H 4.748147 4.256196 5.407360 4.940947 5.708110 16 H 5.204673 4.868841 6.045436 4.912254 5.590449 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 2.708485 3.744306 2.845902 2.272510 3.067328 14 C 3.727598 4.569911 3.815302 2.509019 2.640315 15 H 4.569910 5.492083 4.558767 3.490808 3.691218 16 H 4.077159 4.739981 4.203143 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096367 2.105120 3.052261 1.070000 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 1.827623 -1.201293 0.115979 2 1 0 1.264437 -1.525433 0.966070 3 1 0 2.470513 -1.888349 -0.393479 4 6 0 1.726676 0.079429 -0.315446 5 1 0 2.289863 0.403569 -1.165537 6 6 0 0.801395 1.068275 0.417792 7 1 0 1.196146 2.058838 0.329154 8 1 0 0.740313 0.799872 1.451779 9 6 0 -0.604119 1.017752 -0.209565 10 1 0 -1.247009 1.704808 0.299893 11 1 0 -0.543037 1.286156 -1.243552 12 6 0 -1.172265 -0.407918 -0.081993 13 1 0 -0.510798 -1.248949 -0.076689 14 6 0 -2.510009 -0.597307 0.023553 15 1 0 -2.904760 -1.587869 0.112193 16 1 0 -3.171476 0.243724 0.018247 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169758 2.2334483 1.7705371 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9050721753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.676752116 A.U. after 12 cycles Convg = 0.5424D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17997 -11.16885 -11.16657 -11.16528 -11.16264 Alpha occ. eigenvalues -- -11.15392 -1.09756 -1.03453 -0.97231 -0.85997 Alpha occ. eigenvalues -- -0.76128 -0.75865 -0.64856 -0.63878 -0.60286 Alpha occ. eigenvalues -- -0.58365 -0.55258 -0.52652 -0.51251 -0.47251 Alpha occ. eigenvalues -- -0.46198 -0.35871 -0.34363 Alpha virt. eigenvalues -- 0.16801 0.18578 0.28937 0.30337 0.31132 Alpha virt. eigenvalues -- 0.31679 0.33853 0.36073 0.36498 0.38008 Alpha virt. eigenvalues -- 0.38647 0.41196 0.44500 0.48490 0.52576 Alpha virt. eigenvalues -- 0.56277 0.57270 0.85692 0.91536 0.94110 Alpha virt. eigenvalues -- 0.96642 0.98981 1.01443 1.02254 1.05358 Alpha virt. eigenvalues -- 1.06843 1.09116 1.10420 1.12192 1.14090 Alpha virt. eigenvalues -- 1.19080 1.21981 1.28625 1.31965 1.34859 Alpha virt. eigenvalues -- 1.35948 1.38327 1.40005 1.41789 1.44050 Alpha virt. eigenvalues -- 1.45901 1.47543 1.63423 1.67467 1.68899 Alpha virt. eigenvalues -- 1.74220 1.81891 2.00629 2.09464 2.27816 Alpha virt. eigenvalues -- 2.54950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248869 0.402259 0.394429 0.520198 -0.039669 -0.090268 2 H 0.402259 0.461584 -0.018301 -0.054743 0.001916 -0.001637 3 H 0.394429 -0.018301 0.458660 -0.049547 -0.001310 0.002470 4 C 0.520198 -0.054743 -0.049547 5.314398 0.400334 0.282186 5 H -0.039669 0.001916 -0.001310 0.400334 0.440352 -0.029946 6 C -0.090268 -0.001637 0.002470 0.282186 -0.029946 5.452833 7 H 0.002704 0.000026 -0.000055 -0.041960 -0.001477 0.389766 8 H -0.000395 0.001537 0.000054 -0.045882 0.001593 0.392583 9 C 0.001246 0.000337 -0.000066 -0.098249 0.001051 0.238590 10 H -0.000082 -0.000012 0.000001 0.004044 -0.000031 -0.039045 11 H 0.000365 0.000022 0.000001 -0.001067 0.000496 -0.045897 12 C -0.008251 -0.000752 0.000148 -0.010218 0.000035 -0.086644 13 H -0.000667 -0.001373 0.000296 0.001800 0.000092 -0.002845 14 C 0.000239 0.000071 -0.000001 0.000353 -0.000001 0.002572 15 H 0.000009 0.000000 0.000000 0.000003 0.000000 -0.000077 16 H -0.000004 -0.000001 0.000000 -0.000008 0.000000 0.000010 7 8 9 10 11 12 1 C 0.002704 -0.000395 0.001246 -0.000082 0.000365 -0.008251 2 H 0.000026 0.001537 0.000337 -0.000012 0.000022 -0.000752 3 H -0.000055 0.000054 -0.000066 0.000001 0.000001 0.000148 4 C -0.041960 -0.045882 -0.098249 0.004044 -0.001067 -0.010218 5 H -0.001477 0.001593 0.001051 -0.000031 0.000496 0.000035 6 C 0.389766 0.392583 0.238590 -0.039045 -0.045897 -0.086644 7 H 0.491407 -0.021227 -0.042348 -0.001685 -0.001221 0.003946 8 H -0.021227 0.481330 -0.044586 -0.001289 0.003191 -0.000737 9 C -0.042348 -0.044586 5.454204 0.391913 0.383575 0.278474 10 H -0.001685 -0.001289 0.391913 0.484523 -0.021920 -0.045841 11 H -0.001221 0.003191 0.383575 -0.021920 0.498790 -0.047190 12 C 0.003946 -0.000737 0.278474 -0.045841 -0.047190 5.327861 13 H 0.000022 0.000623 -0.031979 0.001719 0.001069 0.391795 14 C -0.000046 0.000224 -0.084854 0.000227 -0.001183 0.533945 15 H 0.000001 -0.000003 0.002626 0.000056 -0.000061 -0.051971 16 H -0.000001 0.000006 -0.001427 0.001543 0.000259 -0.054636 13 14 15 16 1 C -0.000667 0.000239 0.000009 -0.000004 2 H -0.001373 0.000071 0.000000 -0.000001 3 H 0.000296 -0.000001 0.000000 0.000000 4 C 0.001800 0.000353 0.000003 -0.000008 5 H 0.000092 -0.000001 0.000000 0.000000 6 C -0.002845 0.002572 -0.000077 0.000010 7 H 0.000022 -0.000046 0.000001 -0.000001 8 H 0.000623 0.000224 -0.000003 0.000006 9 C -0.031979 -0.084854 0.002626 -0.001427 10 H 0.001719 0.000227 0.000056 0.001543 11 H 0.001069 -0.001183 -0.000061 0.000259 12 C 0.391795 0.533945 -0.051971 -0.054636 13 H 0.421471 -0.037175 -0.000871 0.001835 14 C -0.037175 5.218814 0.395432 0.400058 15 H -0.000871 0.395432 0.467298 -0.019343 16 H 0.001835 0.400058 -0.019343 0.469008 Mulliken atomic charges: 1 1 C -0.430982 2 H 0.209068 3 H 0.213220 4 C -0.221642 5 H 0.226565 6 C -0.464651 7 H 0.222150 8 H 0.232980 9 C -0.448507 10 H 0.225879 11 H 0.230769 12 C -0.229963 13 H 0.254186 14 C -0.428676 15 H 0.206900 16 H 0.202700 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008693 4 C 0.004923 6 C -0.009521 9 C 0.008142 12 C 0.024224 14 C -0.019075 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 724.0783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3057 Y= 0.4038 Z= -0.0850 Tot= 0.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9502 YY= -36.5379 ZZ= -40.3700 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9975 YY= 2.4148 ZZ= -1.4173 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9330 YYY= -1.5795 ZZZ= 0.0892 XYY= 0.4086 XXY= 0.0834 XXZ= -4.8926 XZZ= 4.5896 YZZ= 1.9596 YYZ= 0.6946 XYZ= 0.1930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.6555 YYYY= -243.9575 ZZZZ= -76.1417 XXXY= -4.2377 XXXZ= -20.3990 YYYX= 0.1446 YYYZ= -0.5040 ZZZX= -2.3961 ZZZY= -2.7011 XXYY= -140.2711 XXZZ= -132.6801 YYZZ= -55.9153 XXYZ= 1.0638 YYXZ= -3.4510 ZZXY= -2.0969 N-N= 2.199050721753D+02 E-N=-9.779556036957D+02 KE= 2.311595870790D+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 -0.000628693 0.053695587 -0.003364691 2 1 -0.002408851 -0.004971939 -0.004293522 3 1 -0.000435805 -0.005722872 0.000668661 4 6 0.012477316 -0.050339360 -0.008478724 5 1 0.000095865 0.004236772 0.001429926 6 6 -0.027167974 0.000888748 0.005275157 7 1 0.002891908 0.008349143 -0.006494035 8 1 0.005699679 -0.004827514 -0.004781188 9 6 -0.009608357 -0.029102265 -0.003443770 10 1 0.008202977 0.004096301 0.003638231 11 1 -0.006258726 0.007854821 0.004426165 12 6 0.042606070 0.006107930 0.045871835 13 1 0.000356371 0.005802404 0.002641796 14 6 -0.032471550 0.006417037 -0.042316485 15 1 0.003320583 -0.000496023 0.004582981 16 1 0.003329188 -0.001988772 0.004637661 ------------------------------------------------------------------- Cartesian Forces: Max 0.053695587 RMS 0.017586734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041772590 RMS 0.011908188 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.59500539D-02 EMin= 2.36824110D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.29347151 RMS(Int)= 0.01409451 Iteration 2 RMS(Cart)= 0.02373164 RMS(Int)= 0.00121266 Iteration 3 RMS(Cart)= 0.00015804 RMS(Int)= 0.00120647 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00120647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00116 0.00000 0.00267 0.00267 2.02467 R2 2.02201 0.00225 0.00000 0.00520 0.00520 2.02720 R3 2.56096 -0.04135 0.00000 -0.06768 -0.06768 2.49328 R4 2.02201 0.00260 0.00000 0.00599 0.00599 2.02799 R5 2.91018 -0.00610 0.00000 -0.01789 -0.01789 2.89229 R6 2.02201 0.01057 0.00000 0.02438 0.02438 2.04639 R7 2.02201 0.00877 0.00000 0.02022 0.02022 2.04223 R8 2.91018 0.02145 0.00000 0.06288 0.06288 2.97306 R9 2.02201 0.00942 0.00000 0.02172 0.02172 2.04373 R10 2.02201 0.01092 0.00000 0.02519 0.02519 2.04720 R11 2.91018 -0.00876 0.00000 -0.02569 -0.02569 2.88449 R12 2.02201 -0.00503 0.00000 -0.01161 -0.01161 2.01040 R13 2.56096 -0.04177 0.00000 -0.06837 -0.06837 2.49259 R14 2.02201 0.00219 0.00000 0.00505 0.00505 2.02706 R15 2.02201 0.00246 0.00000 0.00568 0.00568 2.02768 A1 2.09440 -0.00737 0.00000 -0.03541 -0.03564 2.05876 A2 2.09440 0.00412 0.00000 0.01980 0.01958 2.11398 A3 2.09440 0.00325 0.00000 0.01561 0.01538 2.10978 A4 2.09440 -0.00812 0.00000 -0.02598 -0.02637 2.06802 A5 2.09440 0.02311 0.00000 0.08500 0.08462 2.17902 A6 2.09440 -0.01499 0.00000 -0.05901 -0.05937 2.03502 A7 1.91063 -0.01072 0.00000 -0.05451 -0.05208 1.85855 A8 1.91063 -0.00793 0.00000 -0.00290 -0.00796 1.90267 A9 1.91063 0.03171 0.00000 0.12629 0.12478 2.03542 A10 1.91063 0.00290 0.00000 -0.02096 -0.02179 1.88885 A11 1.91063 -0.01235 0.00000 -0.06484 -0.06262 1.84801 A12 1.91063 -0.00361 0.00000 0.01693 0.01315 1.92379 A13 1.91063 -0.00983 0.00000 -0.03710 -0.03557 1.87506 A14 1.91063 -0.00979 0.00000 -0.02105 -0.02386 1.88678 A15 1.91063 0.03918 0.00000 0.15492 0.15423 2.06486 A16 1.91063 0.00415 0.00000 -0.02011 -0.02219 1.88844 A17 1.91063 -0.01453 0.00000 -0.06327 -0.06269 1.84795 A18 1.91063 -0.00918 0.00000 -0.01340 -0.01628 1.89435 A19 2.09440 -0.00740 0.00000 -0.02921 -0.02926 2.06514 A20 2.09440 0.01124 0.00000 0.04133 0.04127 2.13567 A21 2.09440 -0.00384 0.00000 -0.01212 -0.01218 2.08222 A22 2.09440 0.00334 0.00000 0.01603 0.01603 2.11042 A23 2.09440 0.00391 0.00000 0.01879 0.01879 2.11318 A24 2.09440 -0.00725 0.00000 -0.03481 -0.03481 2.05958 D1 3.14159 -0.00476 0.00000 -0.07751 -0.07777 3.06382 D2 0.00000 -0.00209 0.00000 -0.02528 -0.02502 -0.02502 D3 0.00000 -0.00208 0.00000 -0.03732 -0.03759 -0.03759 D4 3.14159 0.00059 0.00000 0.01490 0.01517 -3.12643 D5 2.61799 -0.00758 0.00000 -0.14210 -0.14120 2.47679 D6 0.52360 0.00029 0.00000 -0.08127 -0.08095 0.44265 D7 -1.57080 -0.00984 0.00000 -0.17756 -0.17822 -1.74902 D8 -0.52360 -0.00491 0.00000 -0.08987 -0.08935 -0.61294 D9 -2.61799 0.00296 0.00000 -0.02904 -0.02910 -2.64709 D10 1.57080 -0.00718 0.00000 -0.12534 -0.12637 1.44443 D11 3.14159 0.00685 0.00000 0.09443 0.09574 -3.04585 D12 -1.04720 -0.00008 0.00000 0.03420 0.03564 -1.01155 D13 1.04720 0.00667 0.00000 0.09977 0.10164 1.14884 D14 -1.04720 0.00558 0.00000 0.06530 0.06446 -0.98273 D15 1.04720 -0.00135 0.00000 0.00506 0.00437 1.05156 D16 3.14159 0.00540 0.00000 0.07064 0.07037 -3.07123 D17 1.04720 -0.00064 0.00000 0.01028 0.00911 1.05631 D18 -3.14159 -0.00757 0.00000 -0.04995 -0.05099 3.09061 D19 -1.04720 -0.00082 0.00000 0.01562 0.01501 -1.03218 D20 -0.52360 -0.00297 0.00000 -0.06010 -0.06137 -0.58497 D21 2.61799 -0.00197 0.00000 -0.04042 -0.04176 2.57623 D22 -2.61799 -0.00603 0.00000 -0.07079 -0.06949 -2.68748 D23 0.52360 -0.00503 0.00000 -0.05111 -0.04987 0.47372 D24 1.57080 0.00340 0.00000 0.00079 0.00086 1.57166 D25 -1.57080 0.00441 0.00000 0.02047 0.02047 -1.55032 D26 -3.14159 -0.00076 0.00000 -0.01377 -0.01382 3.12777 D27 0.00000 -0.00070 0.00000 -0.01280 -0.01286 -0.01285 D28 0.00000 0.00024 0.00000 0.00592 0.00597 0.00597 D29 -3.14159 0.00031 0.00000 0.00689 0.00694 -3.13465 Item Value Threshold Converged? Maximum Force 0.041773 0.000450 NO RMS Force 0.011908 0.000300 NO Maximum Displacement 0.994521 0.001800 NO RMS Displacement 0.287944 0.001200 NO Predicted change in Energy=-2.205115D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.564443 -0.493538 -0.486308 2 1 0 -4.840508 -1.277640 -0.581295 3 1 0 -6.589366 -0.726614 -0.700788 4 6 0 -5.202856 0.732526 -0.159497 5 1 0 -5.951917 1.500925 -0.146867 6 6 0 -3.767960 1.169238 0.145282 7 1 0 -3.651114 2.158623 -0.279147 8 1 0 -3.082510 0.502429 -0.358145 9 6 0 -3.379459 1.303553 1.663906 10 1 0 -2.377991 1.709498 1.707470 11 1 0 -4.053912 2.016827 2.122121 12 6 0 -3.355375 0.039654 2.519411 13 1 0 -4.057316 -0.729875 2.302867 14 6 0 -2.514086 -0.117707 3.523050 15 1 0 -2.525791 -1.010728 4.117194 16 1 0 -1.798666 0.642740 3.770498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071411 0.000000 3 H 1.072750 1.837502 0.000000 4 C 1.319387 2.085660 2.084345 0.000000 5 H 2.059912 3.023968 2.382247 1.073168 0.000000 6 C 2.528059 2.768662 3.502916 1.530534 2.228236 7 H 3.276843 3.648815 4.139528 2.110917 2.396613 8 H 2.677381 2.511773 3.731754 2.142025 3.045509 9 C 3.553465 3.719967 4.474021 2.641145 3.152046 10 H 4.451910 4.497269 5.428630 3.524188 4.031751 11 H 3.922694 4.333671 4.682286 2.859244 3.002812 12 C 3.768106 3.681748 4.627694 3.327131 3.998297 13 H 3.179116 3.038392 3.928515 3.084495 3.816697 14 C 5.051819 4.858326 5.900803 4.638268 5.282702 15 H 5.540137 5.244517 6.309224 5.338136 6.019049 16 H 5.795912 5.646128 6.694649 5.200137 5.773363 6 7 8 9 10 6 C 0.000000 7 H 1.082901 0.000000 8 H 1.080701 1.752863 0.000000 9 C 1.573274 2.140186 2.195146 0.000000 10 H 2.159705 2.401916 2.494018 1.081493 0.000000 11 H 2.169808 2.438942 3.064105 1.083332 1.753596 12 C 2.661330 3.522700 2.927276 1.526404 2.098311 13 H 2.888863 3.895538 3.090276 2.236648 3.020790 14 C 3.825930 4.575064 3.971316 2.495049 2.579444 15 H 4.698012 5.535246 4.756915 3.478975 3.637066 16 H 4.159027 4.704156 4.325926 2.715384 2.393674 11 12 13 14 15 11 H 0.000000 12 C 2.134246 0.000000 13 H 2.752644 1.063856 0.000000 14 C 2.981594 1.319023 2.060378 0.000000 15 H 3.934661 2.084328 2.390864 1.072674 0.000000 16 H 3.113101 2.086210 3.023163 1.073003 1.839257 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 2.299002 -1.021213 0.106245 2 1 0 1.942045 -1.464301 1.014086 3 1 0 3.068608 -1.535688 -0.435800 4 6 0 1.839813 0.143276 -0.310761 5 1 0 2.278056 0.582508 -1.186379 6 6 0 0.760260 0.962992 0.399988 7 1 0 1.050310 2.001915 0.304151 8 1 0 0.758858 0.708001 1.450174 9 6 0 -0.697090 0.867109 -0.184930 10 1 0 -1.311873 1.570443 0.360039 11 1 0 -0.664773 1.178636 -1.222000 12 6 0 -1.423135 -0.473072 -0.103183 13 1 0 -0.848124 -1.364433 -0.184584 14 6 0 -2.731284 -0.559726 0.041937 15 1 0 -3.219121 -1.514119 0.084116 16 1 0 -3.339374 0.320843 0.120423 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5132892 1.7685479 1.5204081 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3920762044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685713836 A.U. after 13 cycles Convg = 0.8218D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002879593 0.007473606 -0.000231507 2 1 -0.000656246 -0.003963664 0.001202549 3 1 0.000481339 -0.002561440 -0.000670990 4 6 0.007011318 -0.003709366 0.005323221 5 1 -0.000407358 0.002753116 0.005104753 6 6 -0.007706653 -0.002681245 0.004085220 7 1 0.004413056 0.000802590 -0.002060209 8 1 0.002749649 -0.001408018 0.001246394 9 6 -0.003939158 -0.006199310 -0.002358297 10 1 0.000018612 0.006264290 -0.001608213 11 1 -0.001360867 0.001923479 0.000043636 12 6 0.004662247 0.006370308 -0.004695688 13 1 -0.007534594 -0.004007426 -0.003907438 14 6 -0.004563354 -0.000960166 -0.005855354 15 1 0.001568572 0.001132288 0.002145109 16 1 0.002383844 -0.001229042 0.002236814 ------------------------------------------------------------------- Cartesian Forces: Max 0.007706653 RMS 0.003787997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020590600 RMS 0.005095261 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.96D-03 DEPred=-2.21D-02 R= 4.06D-01 Trust test= 4.06D-01 RLast= 4.75D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00269 0.01227 0.01264 Eigenvalues --- 0.02680 0.02681 0.02684 0.02717 0.03449 Eigenvalues --- 0.03875 0.05268 0.05420 0.09812 0.10101 Eigenvalues --- 0.13180 0.13343 0.15289 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21119 0.22005 Eigenvalues --- 0.22108 0.26535 0.27987 0.28519 0.35182 Eigenvalues --- 0.36412 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39764 Eigenvalues --- 0.51562 0.53931 RFO step: Lambda=-4.21388711D-03 EMin= 2.36496638D-03 Quartic linear search produced a step of -0.30547. Iteration 1 RMS(Cart)= 0.16589731 RMS(Int)= 0.00508570 Iteration 2 RMS(Cart)= 0.00880256 RMS(Int)= 0.00032906 Iteration 3 RMS(Cart)= 0.00002684 RMS(Int)= 0.00032848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02467 0.00235 -0.00081 0.00572 0.00490 2.02957 R2 2.02720 0.00023 -0.00159 0.00305 0.00146 2.02866 R3 2.49328 -0.00170 0.02067 -0.03704 -0.01636 2.47692 R4 2.02799 0.00232 -0.00183 0.00732 0.00550 2.03349 R5 2.89229 -0.01086 0.00546 -0.03510 -0.02964 2.86265 R6 2.04639 0.00202 -0.00745 0.01604 0.00859 2.05498 R7 2.04223 0.00203 -0.00618 0.01397 0.00779 2.05002 R8 2.97306 -0.01540 -0.01921 -0.00626 -0.02547 2.94759 R9 2.04373 0.00230 -0.00663 0.01523 0.00859 2.05232 R10 2.04720 0.00213 -0.00770 0.01666 0.00896 2.05616 R11 2.88449 -0.00678 0.00785 -0.02908 -0.02124 2.86325 R12 2.01040 0.00867 0.00355 0.01027 0.01382 2.02421 R13 2.49259 -0.00138 0.02088 -0.03699 -0.01611 2.47649 R14 2.02706 0.00023 -0.00154 0.00297 0.00143 2.02849 R15 2.02768 0.00123 -0.00173 0.00516 0.00342 2.03110 A1 2.05876 -0.00364 0.01089 -0.03139 -0.02078 2.03798 A2 2.11398 0.00192 -0.00598 0.01757 0.01132 2.12529 A3 2.10978 0.00178 -0.00470 0.01507 0.01010 2.11988 A4 2.06802 0.00387 0.00806 0.00400 0.01095 2.07898 A5 2.17902 -0.00192 -0.02585 0.03547 0.00854 2.18756 A6 2.03502 -0.00189 0.01814 -0.03613 -0.01906 2.01597 A7 1.85855 0.00731 0.01591 0.02201 0.03742 1.89597 A8 1.90267 0.00646 0.00243 -0.00242 0.00060 1.90327 A9 2.03542 -0.01735 -0.03812 0.00090 -0.03709 1.99833 A10 1.88885 -0.00287 0.00665 -0.00396 0.00290 1.89175 A11 1.84801 0.00414 0.01913 -0.00429 0.01466 1.86267 A12 1.92379 0.00299 -0.00402 -0.01137 -0.01480 1.90899 A13 1.87506 0.00284 0.01087 -0.00633 0.00461 1.87967 A14 1.88678 0.00559 0.00729 -0.01281 -0.00515 1.88162 A15 2.06486 -0.02059 -0.04711 0.00533 -0.04174 2.02312 A16 1.88844 -0.00351 0.00678 -0.00670 0.00055 1.88899 A17 1.84795 0.01043 0.01915 0.02570 0.04483 1.89278 A18 1.89435 0.00599 0.00497 -0.00553 -0.00043 1.89392 A19 2.06514 -0.00578 0.00894 -0.03594 -0.02699 2.03815 A20 2.13567 0.00446 -0.01261 0.03373 0.02114 2.15681 A21 2.08222 0.00132 0.00372 0.00220 0.00593 2.08815 A22 2.11042 0.00159 -0.00490 0.01412 0.00923 2.11965 A23 2.11318 0.00244 -0.00574 0.01898 0.01324 2.12643 A24 2.05958 -0.00403 0.01063 -0.03311 -0.02247 2.03711 D1 3.06382 0.00260 0.02376 0.07633 0.10058 -3.11879 D2 -0.02502 0.00121 0.00764 -0.00086 0.00629 -0.01872 D3 -0.03759 0.00079 0.01148 0.03963 0.05160 0.01401 D4 -3.12643 -0.00060 -0.00463 -0.03756 -0.04268 3.11408 D5 2.47679 0.00119 0.04313 0.11675 0.15954 2.63633 D6 0.44265 -0.00259 0.02473 0.11088 0.13516 0.57781 D7 -1.74902 0.00132 0.05444 0.12778 0.18196 -1.56706 D8 -0.61294 -0.00034 0.02729 0.03984 0.06748 -0.54546 D9 -2.64709 -0.00412 0.00889 0.03396 0.04311 -2.60398 D10 1.44443 -0.00021 0.03860 0.05087 0.08991 1.53434 D11 -3.04585 -0.00092 -0.02925 -0.06872 -0.09810 3.13923 D12 -1.01155 -0.00066 -0.01089 -0.08646 -0.09772 -1.10927 D13 1.14884 -0.00317 -0.03105 -0.10109 -0.13237 1.01647 D14 -0.98273 0.00105 -0.01969 -0.04342 -0.06281 -1.04554 D15 1.05156 0.00130 -0.00133 -0.06117 -0.06243 0.98914 D16 -3.07123 -0.00121 -0.02149 -0.07579 -0.09708 3.11488 D17 1.05631 0.00148 -0.00278 -0.05623 -0.05885 0.99746 D18 3.09061 0.00173 0.01557 -0.07398 -0.05847 3.03214 D19 -1.03218 -0.00078 -0.00459 -0.08860 -0.09312 -1.12530 D20 -0.58497 -0.00034 0.01875 -0.02028 -0.00144 -0.58641 D21 2.57623 -0.00024 0.01276 -0.02009 -0.00718 2.56905 D22 -2.68748 0.00100 0.02123 -0.03581 -0.01470 -2.70218 D23 0.47372 0.00110 0.01523 -0.03563 -0.02043 0.45329 D24 1.57166 -0.00314 -0.00026 -0.03854 -0.03888 1.53278 D25 -1.55032 -0.00304 -0.00625 -0.03835 -0.04462 -1.59494 D26 3.12777 -0.00076 0.00422 -0.01579 -0.01152 3.11625 D27 -0.01285 -0.00071 0.00393 -0.01448 -0.01050 -0.02336 D28 0.00597 -0.00058 -0.00182 -0.01519 -0.01706 -0.01109 D29 -3.13465 -0.00052 -0.00212 -0.01388 -0.01605 3.13249 Item Value Threshold Converged? Maximum Force 0.020591 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.603191 0.001800 NO RMS Displacement 0.167805 0.001200 NO Predicted change in Energy=-1.144057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.455926 -0.539740 -0.293087 2 1 0 -4.711726 -1.313493 -0.262100 3 1 0 -6.471449 -0.851568 -0.447765 4 6 0 -5.144166 0.724151 -0.140137 5 1 0 -5.926903 1.462361 -0.157686 6 6 0 -3.749805 1.257848 0.116172 7 1 0 -3.680981 2.261925 -0.295692 8 1 0 -3.029971 0.627941 -0.395589 9 6 0 -3.364943 1.363885 1.624017 10 1 0 -2.352372 1.752572 1.679753 11 1 0 -4.033016 2.086619 2.087958 12 6 0 -3.427472 0.073543 2.415749 13 1 0 -4.187145 -0.627930 2.136050 14 6 0 -2.622430 -0.205565 3.411448 15 1 0 -2.711981 -1.121361 3.964212 16 1 0 -1.842983 0.468723 3.716447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074005 0.000000 3 H 1.073523 1.828789 0.000000 4 C 1.310728 2.086593 2.083077 0.000000 5 H 2.061203 3.031983 2.394774 1.076076 0.000000 6 C 2.511904 2.771313 3.489271 1.514849 2.203765 7 H 3.316588 3.721179 4.183740 2.128345 2.387994 8 H 2.694298 2.572019 3.746391 2.131744 3.024082 9 C 3.416326 3.541132 4.341762 2.585949 3.122147 10 H 4.333455 4.328752 5.317394 3.487658 4.029600 11 H 3.819923 4.188577 4.583535 2.838200 3.003236 12 C 3.439263 3.277812 4.280343 3.146884 3.846887 13 H 2.741950 2.548786 3.456032 2.815145 3.557710 14 C 4.675890 4.368938 5.488697 4.453906 5.142007 15 H 5.098246 4.679489 5.802752 5.115381 5.831071 16 H 5.490602 5.218699 6.364474 5.082941 5.716172 6 7 8 9 10 6 C 0.000000 7 H 1.087446 0.000000 8 H 1.084824 1.761732 0.000000 9 C 1.559795 2.142811 2.175460 0.000000 10 H 2.154613 2.434548 2.455805 1.086041 0.000000 11 H 2.157548 2.415875 3.049893 1.088075 1.761472 12 C 2.606632 3.493593 2.892919 1.515167 2.125245 13 H 2.797738 3.810621 3.053762 2.214841 3.039965 14 C 3.777750 4.577327 3.918463 2.491868 2.627927 15 H 4.641673 5.525611 4.708401 3.475532 3.688844 16 H 4.149780 4.763514 4.282888 2.737871 2.460868 11 12 13 14 15 11 H 0.000000 12 C 2.127582 0.000000 13 H 2.719346 1.071167 0.000000 14 C 2.999247 1.310500 2.062369 0.000000 15 H 3.944185 2.082658 2.400367 1.073430 0.000000 16 H 3.172665 2.087723 3.032391 1.074814 1.828910 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 2.047632 -1.123009 0.115870 2 1 0 1.563627 -1.559446 0.969538 3 1 0 2.750169 -1.741226 -0.410153 4 6 0 1.788312 0.101419 -0.273409 5 1 0 2.282391 0.488711 -1.147383 6 6 0 0.791729 1.036224 0.380602 7 1 0 1.123749 2.060348 0.227398 8 1 0 0.769180 0.839707 1.447240 9 6 0 -0.655564 0.942976 -0.193512 10 1 0 -1.273007 1.651320 0.351004 11 1 0 -0.620661 1.252827 -1.235952 12 6 0 -1.311044 -0.421018 -0.118716 13 1 0 -0.668853 -1.271585 -0.226069 14 6 0 -2.598268 -0.598165 0.051830 15 1 0 -3.029880 -1.580679 0.076870 16 1 0 -3.273499 0.229460 0.171517 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8028239 2.0011569 1.6448812 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7265088024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687817232 A.U. after 11 cycles Convg = 0.7573D-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 -0.001342955 -0.007009895 -0.001757114 2 1 -0.000016329 -0.000978365 -0.001916863 3 1 0.000406997 -0.000935426 -0.000223382 4 6 0.000419959 0.010852631 0.008129222 5 1 -0.000336974 0.000345810 -0.000081408 6 6 0.001708881 -0.003944856 -0.001204267 7 1 0.001981555 -0.003015973 -0.001507746 8 1 0.001210986 0.001071358 0.001101042 9 6 -0.003783310 0.000881972 0.000015998 10 1 -0.002231945 0.002617489 0.000995302 11 1 0.001082595 0.000165444 -0.000296502 12 6 -0.002134445 0.002165342 -0.009791525 13 1 -0.003052880 0.000551343 -0.000070713 14 6 0.004792593 -0.002383760 0.005058008 15 1 0.000822371 0.000287188 0.000683229 16 1 0.000472901 -0.000670303 0.000866718 ------------------------------------------------------------------- Cartesian Forces: Max 0.010852631 RMS 0.003175168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009349696 RMS 0.002346518 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.10D-03 DEPred=-1.14D-03 R= 1.84D+00 SS= 1.41D+00 RLast= 4.40D-01 DXNew= 5.0454D-01 1.3204D+00 Trust test= 1.84D+00 RLast= 4.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00239 0.00273 0.01247 0.01391 Eigenvalues --- 0.02676 0.02681 0.02684 0.02864 0.03694 Eigenvalues --- 0.04155 0.05316 0.05461 0.09417 0.09748 Eigenvalues --- 0.12923 0.13103 0.15117 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16070 0.21018 0.22028 Eigenvalues --- 0.22064 0.22948 0.28137 0.28530 0.29444 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37628 Eigenvalues --- 0.53930 0.58906 RFO step: Lambda=-4.80933634D-03 EMin= 2.32084419D-03 Quartic linear search produced a step of -0.15266. Iteration 1 RMS(Cart)= 0.10059503 RMS(Int)= 0.01152110 Iteration 2 RMS(Cart)= 0.02190842 RMS(Int)= 0.00023712 Iteration 3 RMS(Cart)= 0.00031993 RMS(Int)= 0.00012599 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02957 0.00064 -0.00075 0.00283 0.00208 2.03166 R2 2.02866 -0.00008 -0.00022 -0.00044 -0.00066 2.02800 R3 2.47692 0.00929 0.00250 0.01944 0.02193 2.49885 R4 2.03349 0.00048 -0.00084 0.00219 0.00135 2.03484 R5 2.86265 -0.00070 0.00452 -0.01002 -0.00550 2.85715 R6 2.05498 -0.00209 -0.00131 -0.00543 -0.00674 2.04824 R7 2.05002 -0.00034 -0.00119 -0.00101 -0.00220 2.04782 R8 2.94759 -0.00320 0.00389 -0.02771 -0.02382 2.92377 R9 2.05232 -0.00109 -0.00131 -0.00271 -0.00402 2.04830 R10 2.05616 -0.00068 -0.00137 -0.00213 -0.00349 2.05267 R11 2.86325 -0.00169 0.00324 -0.00896 -0.00571 2.85754 R12 2.02421 0.00182 -0.00211 0.01084 0.00873 2.03294 R13 2.47649 0.00935 0.00246 0.01973 0.02219 2.49868 R14 2.02849 0.00004 -0.00022 -0.00015 -0.00037 2.02812 R15 2.03110 0.00017 -0.00052 0.00077 0.00025 2.03135 A1 2.03798 -0.00135 0.00317 -0.00990 -0.00688 2.03110 A2 2.12529 0.00064 -0.00173 0.00478 0.00290 2.12819 A3 2.11988 0.00072 -0.00154 0.00535 0.00366 2.12354 A4 2.07898 0.00079 -0.00167 0.01129 0.00939 2.08836 A5 2.18756 -0.00141 -0.00130 -0.01403 -0.01557 2.17199 A6 2.01597 0.00066 0.00291 0.00410 0.00678 2.02274 A7 1.89597 0.00140 -0.00571 0.01995 0.01412 1.91009 A8 1.90327 0.00323 -0.00009 0.02757 0.02754 1.93081 A9 1.99833 -0.00555 0.00566 -0.04932 -0.04348 1.95485 A10 1.89175 -0.00179 -0.00044 -0.01222 -0.01288 1.87887 A11 1.86267 0.00163 -0.00224 0.01240 0.01019 1.87285 A12 1.90899 0.00112 0.00226 0.00235 0.00493 1.91392 A13 1.87967 0.00159 -0.00070 0.00866 0.00815 1.88782 A14 1.88162 0.00252 0.00079 0.01539 0.01636 1.89798 A15 2.02312 -0.00700 0.00637 -0.06102 -0.05444 1.96868 A16 1.88899 -0.00210 -0.00008 -0.01382 -0.01418 1.87481 A17 1.89278 0.00279 -0.00684 0.03543 0.02847 1.92125 A18 1.89392 0.00232 0.00007 0.01668 0.01684 1.91076 A19 2.03815 -0.00225 0.00412 -0.01634 -0.01229 2.02585 A20 2.15681 0.00178 -0.00323 0.00862 0.00532 2.16213 A21 2.08815 0.00047 -0.00091 0.00747 0.00649 2.09464 A22 2.11965 0.00070 -0.00141 0.00486 0.00345 2.12310 A23 2.12643 0.00085 -0.00202 0.00673 0.00471 2.13114 A24 2.03711 -0.00155 0.00343 -0.01159 -0.00816 2.02895 D1 -3.11879 -0.00222 -0.01535 -0.04552 -0.06097 3.10343 D2 -0.01872 -0.00090 -0.00096 -0.00385 -0.00471 -0.02343 D3 0.01401 -0.00049 -0.00788 -0.01451 -0.02249 -0.00848 D4 3.11408 0.00083 0.00652 0.02716 0.03378 -3.13533 D5 2.63633 -0.00186 -0.02435 -0.22306 -0.24724 2.38909 D6 0.57781 -0.00233 -0.02063 -0.23533 -0.25612 0.32169 D7 -1.56706 -0.00234 -0.02778 -0.22470 -0.25229 -1.81935 D8 -0.54546 -0.00058 -0.01030 -0.18254 -0.19281 -0.73827 D9 -2.60398 -0.00105 -0.00658 -0.19482 -0.20169 -2.80567 D10 1.53434 -0.00106 -0.01373 -0.18419 -0.19786 1.33647 D11 3.13923 0.00110 0.01498 0.04950 0.06451 -3.07944 D12 -1.10927 0.00078 0.01492 0.04577 0.06074 -1.04854 D13 1.01647 0.00098 0.02021 0.03793 0.05805 1.07452 D14 -1.04554 0.00061 0.00959 0.05308 0.06271 -0.98283 D15 0.98914 0.00028 0.00953 0.04935 0.05894 1.04807 D16 3.11488 0.00049 0.01482 0.04151 0.05625 -3.11205 D17 0.99746 -0.00003 0.00898 0.04668 0.05569 1.05314 D18 3.03214 -0.00036 0.00893 0.04295 0.05191 3.08405 D19 -1.12530 -0.00015 0.01422 0.03510 0.04923 -1.07607 D20 -0.58641 -0.00144 0.00022 -0.14749 -0.14729 -0.73371 D21 2.56905 -0.00103 0.00110 -0.12607 -0.12509 2.44396 D22 -2.70218 -0.00086 0.00224 -0.14431 -0.14180 -2.84397 D23 0.45329 -0.00045 0.00312 -0.12289 -0.11960 0.33369 D24 1.53278 -0.00117 0.00594 -0.15650 -0.15066 1.38211 D25 -1.59494 -0.00076 0.00681 -0.13508 -0.12847 -1.72341 D26 3.11625 -0.00026 0.00176 -0.01686 -0.01517 3.10108 D27 -0.02336 -0.00026 0.00160 -0.01667 -0.01513 -0.03849 D28 -0.01109 0.00018 0.00260 0.00532 0.00799 -0.00310 D29 3.13249 0.00018 0.00245 0.00551 0.00803 3.14052 Item Value Threshold Converged? Maximum Force 0.009350 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.472839 0.001800 NO RMS Displacement 0.111533 0.001200 NO Predicted change in Energy=-3.646313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.446357 -0.550930 -0.360615 2 1 0 -4.693151 -1.302941 -0.512316 3 1 0 -6.464490 -0.861660 -0.496829 4 6 0 -5.136533 0.697770 -0.055124 5 1 0 -5.919025 1.429389 0.054047 6 6 0 -3.726055 1.204939 0.143107 7 1 0 -3.615713 2.165190 -0.347343 8 1 0 -3.009619 0.524453 -0.301844 9 6 0 -3.388884 1.410714 1.639025 10 1 0 -2.392673 1.832560 1.705937 11 1 0 -4.078985 2.138882 2.055460 12 6 0 -3.464859 0.129385 2.438400 13 1 0 -4.297821 -0.515447 2.220043 14 6 0 -2.604780 -0.199512 3.387305 15 1 0 -2.713762 -1.101941 3.957900 16 1 0 -1.760563 0.419062 3.632597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075106 0.000000 3 H 1.073174 1.825544 0.000000 4 C 1.322335 2.099633 2.095327 0.000000 5 H 2.077745 3.047813 2.418657 1.076791 0.000000 6 C 2.509233 2.766643 3.489895 1.511940 2.206225 7 H 3.275476 3.635384 4.159290 2.133449 2.451074 8 H 2.664131 2.493581 3.727662 2.148179 3.067607 9 C 3.475601 3.700446 4.380057 2.536278 2.985652 10 H 4.390518 4.477076 5.356369 3.452224 3.914901 11 H 3.865517 4.337836 4.605222 2.765823 2.809766 12 C 3.496234 3.502426 4.312253 3.055359 3.660339 13 H 2.824923 2.870927 3.492236 2.711406 3.332001 14 C 4.716456 4.559154 5.515640 4.366372 4.974750 15 H 5.140064 4.892976 5.828405 5.021269 5.649903 16 H 5.520119 5.361499 6.389001 5.007409 5.578494 6 7 8 9 10 6 C 0.000000 7 H 1.083881 0.000000 8 H 1.083661 1.749696 0.000000 9 C 1.547190 2.136900 2.167087 0.000000 10 H 2.148082 2.412971 2.474459 1.083913 0.000000 11 H 2.157292 2.447198 3.050706 1.086226 1.749185 12 C 2.548218 3.453640 2.805755 1.512143 2.141703 13 H 2.756866 3.773931 3.016748 2.207679 3.067088 14 C 3.708714 4.534467 3.781248 2.502824 2.645997 15 H 4.571551 5.479304 4.569256 3.485169 3.712914 16 H 4.081337 4.725513 4.129295 2.758466 2.471753 11 12 13 14 15 11 H 0.000000 12 C 2.135854 0.000000 13 H 2.668416 1.075785 0.000000 14 C 3.068415 1.322243 2.080553 0.000000 15 H 3.998255 2.095039 2.423502 1.073236 0.000000 16 H 3.289411 2.101106 3.050622 1.074944 1.824242 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 2.131263 -1.062406 0.133120 2 1 0 1.809700 -1.459692 1.078960 3 1 0 2.831587 -1.657790 -0.420745 4 6 0 1.713754 0.111052 -0.311009 5 1 0 2.086761 0.489682 -1.247483 6 6 0 0.736495 1.003665 0.419859 7 1 0 1.079792 2.030581 0.370975 8 1 0 0.675464 0.727036 1.465839 9 6 0 -0.674446 0.959396 -0.213452 10 1 0 -1.304657 1.664815 0.315779 11 1 0 -0.605118 1.295012 -1.244201 12 6 0 -1.291864 -0.420359 -0.172868 13 1 0 -0.635457 -1.239235 -0.409269 14 6 0 -2.566930 -0.649846 0.091463 15 1 0 -2.975681 -1.642057 0.074928 16 1 0 -3.252027 0.142635 0.332544 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8040255 2.0057484 1.6683090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0782693463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690790988 A.U. after 13 cycles Convg = 0.2554D-08 -V/T = 2.0019 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 0.000724847 0.007209447 -0.000979927 2 1 -0.000067788 0.000472751 0.000837043 3 1 -0.000283758 -0.000346173 0.000630110 4 6 0.000456266 -0.006079892 -0.005466336 5 1 0.000163928 -0.000587276 0.002283463 6 6 -0.002076983 0.000122872 -0.000757718 7 1 -0.000314415 0.000362466 -0.002754615 8 1 -0.000651324 -0.001326233 0.000951351 9 6 0.000574950 -0.002193305 0.000463976 10 1 0.000347430 0.000242333 0.002475749 11 1 -0.001293359 -0.000190702 0.000066495 12 6 0.005836409 0.000707873 0.007886293 13 1 0.001008775 0.001520485 0.000613700 14 6 -0.004413216 0.000451643 -0.005935105 15 1 0.000306491 -0.000516822 -0.000274087 16 1 -0.000318253 0.000150533 -0.000040393 ------------------------------------------------------------------- Cartesian Forces: Max 0.007886293 RMS 0.002552565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007384540 RMS 0.001791545 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.97D-03 DEPred=-3.65D-03 R= 8.16D-01 SS= 1.41D+00 RLast= 6.82D-01 DXNew= 8.4853D-01 2.0448D+00 Trust test= 8.16D-01 RLast= 6.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00246 0.00294 0.01277 0.01469 Eigenvalues --- 0.02680 0.02683 0.02713 0.02955 0.03955 Eigenvalues --- 0.04347 0.05364 0.05483 0.09092 0.09502 Eigenvalues --- 0.12335 0.12931 0.14452 0.15993 0.16000 Eigenvalues --- 0.16000 0.16009 0.16073 0.19844 0.21959 Eigenvalues --- 0.22014 0.24294 0.27951 0.28642 0.32527 Eigenvalues --- 0.37023 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37535 0.38023 Eigenvalues --- 0.53932 0.65251 RFO step: Lambda=-2.29079744D-03 EMin= 2.19919448D-03 Quartic linear search produced a step of 0.18761. Iteration 1 RMS(Cart)= 0.09671518 RMS(Int)= 0.00315075 Iteration 2 RMS(Cart)= 0.00497796 RMS(Int)= 0.00012920 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00012896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03166 -0.00050 0.00039 -0.00135 -0.00096 2.03069 R2 2.02800 0.00029 -0.00012 0.00034 0.00021 2.02822 R3 2.49885 -0.00713 0.00411 -0.00846 -0.00435 2.49450 R4 2.03484 -0.00029 0.00025 -0.00107 -0.00082 2.03402 R5 2.85715 -0.00080 -0.00103 -0.00249 -0.00352 2.85363 R6 2.04824 0.00154 -0.00126 0.00254 0.00128 2.04952 R7 2.04782 0.00001 -0.00041 -0.00135 -0.00176 2.04606 R8 2.92377 0.00555 -0.00447 0.01154 0.00707 2.93084 R9 2.04830 0.00057 -0.00075 0.00013 -0.00062 2.04767 R10 2.05267 0.00072 -0.00066 0.00011 -0.00055 2.05212 R11 2.85754 -0.00089 -0.00107 -0.00123 -0.00230 2.85524 R12 2.03294 -0.00182 0.00164 -0.00305 -0.00141 2.03153 R13 2.49868 -0.00738 0.00416 -0.00884 -0.00468 2.49400 R14 2.02812 0.00026 -0.00007 0.00024 0.00017 2.02829 R15 2.03135 -0.00017 0.00005 -0.00081 -0.00076 2.03059 A1 2.03110 0.00022 -0.00129 0.00453 0.00292 2.03402 A2 2.12819 -0.00064 0.00054 -0.00495 -0.00472 2.12347 A3 2.12354 0.00045 0.00069 0.00167 0.00205 2.12559 A4 2.08836 -0.00070 0.00176 0.00038 0.00171 2.09008 A5 2.17199 0.00170 -0.00292 0.00029 -0.00307 2.16893 A6 2.02274 -0.00100 0.00127 0.00006 0.00090 2.02364 A7 1.91009 -0.00241 0.00265 -0.00836 -0.00572 1.90438 A8 1.93081 -0.00104 0.00517 -0.00784 -0.00274 1.92807 A9 1.95485 0.00350 -0.00816 0.00298 -0.00517 1.94968 A10 1.87887 0.00051 -0.00242 0.00370 0.00123 1.88011 A11 1.87285 0.00047 0.00191 0.01623 0.01816 1.89102 A12 1.91392 -0.00110 0.00093 -0.00597 -0.00503 1.90889 A13 1.88782 0.00074 0.00153 0.01272 0.01428 1.90210 A14 1.89798 -0.00116 0.00307 -0.00120 0.00187 1.89985 A15 1.96868 0.00335 -0.01021 0.00042 -0.00975 1.95894 A16 1.87481 0.00032 -0.00266 0.00120 -0.00156 1.87325 A17 1.92125 -0.00276 0.00534 -0.01207 -0.00670 1.91455 A18 1.91076 -0.00060 0.00316 -0.00080 0.00235 1.91311 A19 2.02585 -0.00115 -0.00231 -0.00256 -0.00514 2.02071 A20 2.16213 0.00183 0.00100 0.00466 0.00538 2.16751 A21 2.09464 -0.00066 0.00122 -0.00063 0.00030 2.09495 A22 2.12310 0.00014 0.00065 -0.00055 0.00008 2.12317 A23 2.13114 -0.00029 0.00088 -0.00312 -0.00226 2.12888 A24 2.02895 0.00015 -0.00153 0.00370 0.00215 2.03110 D1 3.10343 0.00092 -0.01144 0.06527 0.05383 -3.12593 D2 -0.02343 0.00030 -0.00088 0.00310 0.00221 -0.02122 D3 -0.00848 -0.00030 -0.00422 0.01270 0.00848 0.00000 D4 -3.13533 -0.00092 0.00634 -0.04948 -0.04314 3.10471 D5 2.38909 -0.00152 -0.04638 -0.10530 -0.15166 2.23742 D6 0.32169 -0.00002 -0.04805 -0.09993 -0.14802 0.17367 D7 -1.81935 -0.00032 -0.04733 -0.08869 -0.13601 -1.95537 D8 -0.73827 -0.00212 -0.03617 -0.16537 -0.20151 -0.93978 D9 -2.80567 -0.00062 -0.03784 -0.15999 -0.19787 -3.00354 D10 1.33647 -0.00092 -0.03712 -0.14875 -0.18586 1.15061 D11 -3.07944 0.00049 0.01210 0.06882 0.08092 -2.99852 D12 -1.04854 0.00066 0.01139 0.07649 0.08792 -0.96062 D13 1.07452 0.00129 0.01089 0.07490 0.08582 1.16034 D14 -0.98283 -0.00008 0.01177 0.07082 0.08256 -0.90028 D15 1.04807 0.00008 0.01106 0.07848 0.08956 1.13763 D16 -3.11205 0.00072 0.01055 0.07689 0.08745 -3.02460 D17 1.05314 0.00020 0.01045 0.08108 0.09149 1.14464 D18 3.08405 0.00036 0.00974 0.08875 0.09849 -3.10065 D19 -1.07607 0.00100 0.00924 0.08716 0.09639 -0.97969 D20 -0.73371 -0.00004 -0.02763 -0.09903 -0.12669 -0.86039 D21 2.44396 -0.00071 -0.02347 -0.14636 -0.16982 2.27414 D22 -2.84397 -0.00130 -0.02660 -0.10703 -0.13362 -2.97759 D23 0.33369 -0.00197 -0.02244 -0.15436 -0.17675 0.15694 D24 1.38211 0.00031 -0.02827 -0.10085 -0.12916 1.25295 D25 -1.72341 -0.00037 -0.02410 -0.14818 -0.17229 -1.89570 D26 3.10108 0.00087 -0.00285 0.04087 0.03805 3.13912 D27 -0.03849 0.00054 -0.00284 0.03011 0.02729 -0.01120 D28 -0.00310 0.00018 0.00150 -0.00819 -0.00672 -0.00981 D29 3.14052 -0.00015 0.00151 -0.01895 -0.01747 3.12305 Item Value Threshold Converged? Maximum Force 0.007385 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.265854 0.001800 NO RMS Displacement 0.096829 0.001200 NO Predicted change in Energy=-1.577869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.457839 -0.528124 -0.454173 2 1 0 -4.714401 -1.278141 -0.653000 3 1 0 -6.482284 -0.824216 -0.575773 4 6 0 -5.127395 0.688817 -0.063852 5 1 0 -5.898048 1.411844 0.140776 6 6 0 -3.708880 1.151254 0.169182 7 1 0 -3.538538 2.067724 -0.385193 8 1 0 -3.005358 0.411835 -0.192235 9 6 0 -3.435848 1.430684 1.670104 10 1 0 -2.461694 1.894410 1.770767 11 1 0 -4.171643 2.141514 2.034225 12 6 0 -3.489624 0.172536 2.505011 13 1 0 -4.353381 -0.450162 2.357087 14 6 0 -2.557010 -0.185649 3.367406 15 1 0 -2.638035 -1.088700 3.941832 16 1 0 -1.673291 0.404287 3.527585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074596 0.000000 3 H 1.073287 1.826861 0.000000 4 C 1.320034 2.094417 2.094530 0.000000 5 H 2.076349 3.044195 2.419657 1.076358 0.000000 6 C 2.503545 2.754817 3.485571 1.510078 2.204806 7 H 3.229071 3.556570 4.131014 2.128171 2.504817 8 H 2.639468 2.447274 3.709978 2.143884 3.078729 9 C 3.526744 3.790678 4.405599 2.533436 2.898555 10 H 4.449260 4.584149 5.390948 3.453294 3.833832 11 H 3.869546 4.382899 4.576757 2.725016 2.664214 12 C 3.622370 3.684777 4.409168 3.089967 3.595274 13 H 3.021438 3.142692 3.643325 2.785196 3.281021 14 C 4.810048 4.691646 5.600376 4.375511 4.911788 15 H 5.252657 5.045758 5.937757 5.040038 5.597181 16 H 5.571946 5.436562 6.439967 4.991012 5.507650 6 7 8 9 10 6 C 0.000000 7 H 1.084558 0.000000 8 H 1.082730 1.750281 0.000000 9 C 1.550933 2.154207 2.166029 0.000000 10 H 2.161673 2.416153 2.519321 1.083583 0.000000 11 H 2.161747 2.501969 3.051087 1.085936 1.747683 12 C 2.542058 3.456502 2.750802 1.510926 2.135557 13 H 2.786906 3.811013 3.009858 2.202588 3.069083 14 C 3.652773 4.485876 3.637176 2.503143 2.623926 15 H 4.516303 5.431120 4.413280 3.484903 3.693719 16 H 3.997555 4.642844 3.951141 2.758684 2.434842 11 12 13 14 15 11 H 0.000000 12 C 2.136273 0.000000 13 H 2.618025 1.075040 0.000000 14 C 3.130511 1.319769 2.077898 0.000000 15 H 4.052801 2.092935 2.421066 1.073327 0.000000 16 H 3.389667 2.097243 3.046806 1.074541 1.825196 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 2.227979 -1.001107 0.133496 2 1 0 1.961334 -1.412606 1.089700 3 1 0 2.924396 -1.567382 -0.454961 4 6 0 1.711671 0.133401 -0.301025 5 1 0 1.989575 0.510160 -1.270235 6 6 0 0.694489 0.950893 0.458833 7 1 0 1.041356 1.976308 0.525705 8 1 0 0.583255 0.574126 1.467783 9 6 0 -0.686694 0.947762 -0.246658 10 1 0 -1.337738 1.657467 0.249943 11 1 0 -0.558732 1.287442 -1.270132 12 6 0 -1.327696 -0.420448 -0.242774 13 1 0 -0.701563 -1.231006 -0.569369 14 6 0 -2.569706 -0.656462 0.136039 15 1 0 -2.984910 -1.646102 0.120255 16 1 0 -3.217240 0.127362 0.483833 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090067 1.9456094 1.6547398 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7451605576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692274829 A.U. after 13 cycles Convg = 0.1649D-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 -0.000019278 0.003969672 0.002039311 2 1 -0.000219380 0.000177682 -0.000558835 3 1 -0.000040252 0.000007370 -0.000966255 4 6 0.000744667 -0.006634136 -0.000300342 5 1 0.000240212 0.000669753 -0.000232457 6 6 -0.001878066 0.001182807 -0.000552752 7 1 0.000532021 0.001113456 -0.000769671 8 1 -0.000047829 -0.000986521 0.000062871 9 6 0.000450291 -0.001157775 0.000579462 10 1 0.000540406 0.000324184 0.000807266 11 1 -0.001265246 0.000289638 -0.000122627 12 6 0.004332610 -0.000061644 0.002494792 13 1 -0.000190030 0.000802264 0.000696892 14 6 -0.003151797 0.000092120 -0.003771432 15 1 0.000106762 -0.000043782 0.000194706 16 1 -0.000135092 0.000254910 0.000399071 ------------------------------------------------------------------- Cartesian Forces: Max 0.006634136 RMS 0.001645954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004405955 RMS 0.000960524 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 Update second derivatives using D2CorX and points 4 5 DE= -1.48D-03 DEPred=-1.58D-03 R= 9.40D-01 SS= 1.41D+00 RLast= 6.31D-01 DXNew= 1.4270D+00 1.8925D+00 Trust test= 9.40D-01 RLast= 6.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00254 0.00343 0.01272 0.01607 Eigenvalues --- 0.02681 0.02689 0.02761 0.03288 0.04004 Eigenvalues --- 0.04368 0.05352 0.05475 0.09067 0.09433 Eigenvalues --- 0.12288 0.12754 0.14594 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16100 0.19926 0.21950 Eigenvalues --- 0.22150 0.23690 0.27877 0.28681 0.31058 Eigenvalues --- 0.37064 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37358 0.37782 Eigenvalues --- 0.53930 0.58784 RFO step: Lambda=-7.24443795D-04 EMin= 1.99140957D-03 Quartic linear search produced a step of 0.32599. Iteration 1 RMS(Cart)= 0.08221935 RMS(Int)= 0.00328481 Iteration 2 RMS(Cart)= 0.00487254 RMS(Int)= 0.00011677 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00011645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 -0.00017 -0.00031 -0.00016 -0.00047 2.03022 R2 2.02822 0.00015 0.00007 0.00055 0.00062 2.02884 R3 2.49450 -0.00391 -0.00142 -0.00927 -0.01068 2.48382 R4 2.03402 0.00023 -0.00027 0.00123 0.00096 2.03498 R5 2.85363 -0.00011 -0.00115 -0.00283 -0.00398 2.84966 R6 2.04952 0.00142 0.00042 0.00508 0.00549 2.05501 R7 2.04606 0.00062 -0.00057 0.00248 0.00191 2.04797 R8 2.93084 0.00145 0.00231 0.00316 0.00547 2.93631 R9 2.04767 0.00070 -0.00020 0.00273 0.00252 2.05020 R10 2.05212 0.00101 -0.00018 0.00381 0.00363 2.05575 R11 2.85524 -0.00090 -0.00075 -0.00568 -0.00643 2.84880 R12 2.03153 -0.00041 -0.00046 0.00006 -0.00040 2.03113 R13 2.49400 -0.00441 -0.00152 -0.01041 -0.01193 2.48207 R14 2.02829 0.00013 0.00006 0.00052 0.00058 2.02887 R15 2.03059 0.00009 -0.00025 0.00053 0.00028 2.03087 A1 2.03402 -0.00028 0.00095 -0.00347 -0.00284 2.03119 A2 2.12347 0.00007 -0.00154 0.00144 -0.00041 2.12306 A3 2.12559 0.00023 0.00067 0.00274 0.00308 2.12867 A4 2.09008 -0.00069 0.00056 -0.00054 -0.00041 2.08967 A5 2.16893 0.00255 -0.00100 0.01434 0.01292 2.18185 A6 2.02364 -0.00184 0.00029 -0.01189 -0.01201 2.01162 A7 1.90438 -0.00014 -0.00186 0.00620 0.00433 1.90871 A8 1.92807 -0.00068 -0.00089 -0.00677 -0.00770 1.92037 A9 1.94968 0.00116 -0.00168 0.00046 -0.00126 1.94842 A10 1.88011 0.00027 0.00040 0.00258 0.00300 1.88311 A11 1.89102 -0.00051 0.00592 0.00090 0.00682 1.89783 A12 1.90889 -0.00013 -0.00164 -0.00309 -0.00478 1.90411 A13 1.90210 0.00035 0.00465 0.00635 0.01100 1.91310 A14 1.89985 -0.00048 0.00061 -0.00448 -0.00390 1.89595 A15 1.95894 0.00050 -0.00318 -0.00476 -0.00795 1.95099 A16 1.87325 0.00018 -0.00051 0.00304 0.00252 1.87577 A17 1.91455 -0.00062 -0.00219 -0.00001 -0.00216 1.91239 A18 1.91311 0.00006 0.00077 0.00021 0.00095 1.91406 A19 2.02071 -0.00066 -0.00168 -0.00636 -0.00813 2.01258 A20 2.16751 0.00109 0.00175 0.00780 0.00946 2.17697 A21 2.09495 -0.00043 0.00010 -0.00136 -0.00135 2.09360 A22 2.12317 0.00019 0.00003 0.00223 0.00220 2.12537 A23 2.12888 -0.00004 -0.00074 0.00072 -0.00006 2.12882 A24 2.03110 -0.00015 0.00070 -0.00279 -0.00215 2.02895 D1 -3.12593 -0.00089 0.01755 -0.04974 -0.03226 3.12500 D2 -0.02122 -0.00011 0.00072 0.01481 0.01561 -0.00561 D3 0.00000 0.00041 0.00276 0.00623 0.00892 0.00892 D4 3.10471 0.00118 -0.01406 0.07078 0.05679 -3.12169 D5 2.23742 -0.00070 -0.04944 -0.04670 -0.09609 2.14133 D6 0.17367 -0.00055 -0.04825 -0.04961 -0.09780 0.07587 D7 -1.95537 -0.00070 -0.04434 -0.04122 -0.08552 -2.04088 D8 -0.93978 0.00006 -0.06569 0.01582 -0.04993 -0.98971 D9 -3.00354 0.00022 -0.06450 0.01290 -0.05164 -3.05518 D10 1.15061 0.00006 -0.06059 0.02130 -0.03936 1.11126 D11 -2.99852 -0.00011 0.02638 -0.00029 0.02608 -2.97244 D12 -0.96062 0.00002 0.02866 0.00438 0.03304 -0.92758 D13 1.16034 0.00009 0.02798 -0.00155 0.02646 1.18680 D14 -0.90028 0.00010 0.02691 0.00827 0.03517 -0.86511 D15 1.13763 0.00023 0.02919 0.01293 0.04213 1.17975 D16 -3.02460 0.00030 0.02851 0.00701 0.03555 -2.98905 D17 1.14464 0.00006 0.02983 0.01015 0.03995 1.18459 D18 -3.10065 0.00020 0.03211 0.01482 0.04691 -3.05374 D19 -0.97969 0.00027 0.03142 0.00890 0.04033 -0.93936 D20 -0.86039 -0.00024 -0.04130 -0.11676 -0.15806 -1.01846 D21 2.27414 -0.00011 -0.05536 -0.10483 -0.16017 2.11397 D22 -2.97759 -0.00059 -0.04356 -0.12164 -0.16522 3.14037 D23 0.15694 -0.00046 -0.05762 -0.10970 -0.16732 -0.01038 D24 1.25295 -0.00048 -0.04210 -0.12546 -0.16757 1.08539 D25 -1.89570 -0.00035 -0.05616 -0.11352 -0.16967 -2.06537 D26 3.13912 -0.00013 0.01240 -0.01015 0.00227 3.14139 D27 -0.01120 0.00035 0.00890 0.01199 0.02090 0.00971 D28 -0.00981 0.00001 -0.00219 0.00226 0.00005 -0.00976 D29 3.12305 0.00048 -0.00569 0.02439 0.01869 -3.14144 Item Value Threshold Converged? Maximum Force 0.004406 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.297062 0.001800 NO RMS Displacement 0.081747 0.001200 NO Predicted change in Energy=-5.027292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.450515 -0.532999 -0.491041 2 1 0 -4.710566 -1.278886 -0.715418 3 1 0 -6.473254 -0.807143 -0.668532 4 6 0 -5.116189 0.659184 -0.049995 5 1 0 -5.882544 1.388630 0.150628 6 6 0 -3.703691 1.124717 0.199232 7 1 0 -3.508658 2.016853 -0.391220 8 1 0 -3.000804 0.360180 -0.110483 9 6 0 -3.465959 1.456571 1.698477 10 1 0 -2.504848 1.946171 1.815120 11 1 0 -4.231302 2.157389 2.024880 12 6 0 -3.510370 0.219660 2.559117 13 1 0 -4.427703 -0.338687 2.514286 14 6 0 -2.524761 -0.198270 3.320088 15 1 0 -2.608101 -1.087962 3.915224 16 1 0 -1.594004 0.334502 3.389385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074345 0.000000 3 H 1.073616 1.825324 0.000000 4 C 1.314380 2.088883 2.091489 0.000000 5 H 2.071484 3.039607 2.416895 1.076866 0.000000 6 C 2.505173 2.761827 3.486484 1.507973 2.195315 7 H 3.206637 3.523008 4.103740 2.131632 2.514677 8 H 2.635086 2.444539 3.705667 2.137268 3.070881 9 C 3.562421 3.854693 4.446454 2.533030 2.870598 10 H 4.487941 4.655084 5.431161 3.457469 3.806602 11 H 3.880016 4.421189 4.590127 2.707905 2.613506 12 C 3.692441 3.795878 4.500080 3.095045 3.576942 13 H 3.180549 3.375644 3.812357 2.836424 3.269108 14 C 4.816304 4.714953 5.645389 4.336841 4.882461 15 H 5.272805 5.089170 6.002424 5.006595 5.570249 16 H 5.539219 5.400499 6.448033 4.933614 5.476523 6 7 8 9 10 6 C 0.000000 7 H 1.087464 0.000000 8 H 1.083739 1.755361 0.000000 9 C 1.553828 2.163925 2.165820 0.000000 10 H 2.173272 2.424988 2.543479 1.084919 0.000000 11 H 2.162817 2.525768 3.050222 1.087858 1.751929 12 C 2.534868 3.454619 2.721427 1.507522 2.132005 13 H 2.832882 3.851646 3.068202 2.193957 3.067047 14 C 3.588860 4.432677 3.508176 2.500795 2.619914 15 H 4.461487 5.384825 4.296236 3.482031 3.691485 16 H 3.905419 4.559516 3.772111 2.760874 2.430108 11 12 13 14 15 11 H 0.000000 12 C 2.135403 0.000000 13 H 2.551174 1.074830 0.000000 14 C 3.184175 1.313456 2.071285 0.000000 15 H 4.091514 2.088778 2.415573 1.073632 0.000000 16 H 3.484269 2.091649 3.041189 1.074689 1.824364 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 2.269257 -0.972336 0.129616 2 1 0 2.032366 -1.404999 1.084029 3 1 0 3.014577 -1.480385 -0.452652 4 6 0 1.696059 0.134670 -0.287011 5 1 0 1.967918 0.549802 -1.242730 6 6 0 0.661918 0.916371 0.483364 7 1 0 1.012659 1.935874 0.625393 8 1 0 0.516260 0.474914 1.462337 9 6 0 -0.699822 0.956535 -0.263920 10 1 0 -1.363398 1.661322 0.225969 11 1 0 -0.530214 1.317022 -1.276203 12 6 0 -1.352046 -0.401753 -0.311656 13 1 0 -0.771169 -1.174192 -0.781954 14 6 0 -2.537913 -0.680114 0.179670 15 1 0 -2.957653 -1.666441 0.119140 16 1 0 -3.146061 0.066844 0.656291 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0241868 1.9333991 1.6618954 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8193587136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692592715 A.U. after 12 cycles Convg = 0.8437D-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 -0.000501494 -0.002018173 -0.002359637 2 1 -0.000100392 -0.000481032 0.000413813 3 1 0.000054021 -0.000203753 0.000929518 4 6 -0.000057306 0.003270085 -0.000899595 5 1 -0.000360404 -0.000048074 0.000595691 6 6 0.001027039 -0.000824140 0.001200425 7 1 -0.000555803 -0.000437667 0.000550826 8 1 0.000391322 0.000335222 -0.000047633 9 6 0.000861162 0.001214944 0.000067216 10 1 -0.000279309 0.000022227 -0.000638787 11 1 0.000319685 -0.000290872 -0.000145806 12 6 -0.003740047 0.000930349 -0.001832049 13 1 -0.000076533 -0.000462817 0.000026288 14 6 0.002593191 -0.000813767 0.002530349 15 1 0.000198759 -0.000109082 -0.000308097 16 1 0.000226110 -0.000083449 -0.000082523 ------------------------------------------------------------------- Cartesian Forces: Max 0.003740047 RMS 0.001143838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003824611 RMS 0.000693580 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.18D-04 DEPred=-5.03D-04 R= 6.32D-01 SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.4000D+00 1.3892D+00 Trust test= 6.32D-01 RLast= 4.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00216 0.00255 0.00333 0.01277 0.01670 Eigenvalues --- 0.02680 0.02682 0.02786 0.03893 0.04091 Eigenvalues --- 0.04411 0.05350 0.05487 0.09050 0.09407 Eigenvalues --- 0.12291 0.12832 0.14688 0.15992 0.16000 Eigenvalues --- 0.16001 0.16033 0.16070 0.20193 0.21578 Eigenvalues --- 0.22095 0.23508 0.27979 0.28661 0.30913 Eigenvalues --- 0.37040 0.37215 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37518 0.37781 Eigenvalues --- 0.53971 0.64294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.76909707D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77046 0.22954 Iteration 1 RMS(Cart)= 0.00928842 RMS(Int)= 0.00007965 Iteration 2 RMS(Cart)= 0.00010792 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03022 0.00018 0.00011 0.00017 0.00028 2.03050 R2 2.02884 -0.00015 -0.00014 -0.00021 -0.00035 2.02849 R3 2.48382 0.00293 0.00245 0.00174 0.00419 2.48801 R4 2.03498 0.00033 -0.00022 0.00093 0.00071 2.03569 R5 2.84966 0.00096 0.00091 0.00233 0.00325 2.85290 R6 2.05501 -0.00076 -0.00126 -0.00012 -0.00138 2.05363 R7 2.04797 0.00003 -0.00044 0.00057 0.00013 2.04810 R8 2.93631 -0.00027 -0.00126 0.00020 -0.00106 2.93525 R9 2.05020 -0.00031 -0.00058 -0.00003 -0.00060 2.04959 R10 2.05575 -0.00046 -0.00083 -0.00004 -0.00087 2.05488 R11 2.84880 0.00066 0.00148 0.00058 0.00206 2.85086 R12 2.03113 0.00030 0.00009 0.00049 0.00058 2.03172 R13 2.48207 0.00382 0.00274 0.00262 0.00536 2.48744 R14 2.02887 -0.00010 -0.00013 -0.00011 -0.00024 2.02863 R15 2.03087 0.00015 -0.00006 0.00036 0.00029 2.03116 A1 2.03119 -0.00013 0.00065 -0.00094 -0.00034 2.03085 A2 2.12306 0.00042 0.00009 0.00207 0.00212 2.12518 A3 2.12867 -0.00027 -0.00071 -0.00077 -0.00152 2.12715 A4 2.08967 -0.00015 0.00009 -0.00104 -0.00093 2.08874 A5 2.18185 0.00005 -0.00297 0.00403 0.00109 2.18293 A6 2.01162 0.00010 0.00276 -0.00292 -0.00014 2.01148 A7 1.90871 -0.00058 -0.00099 -0.00372 -0.00471 1.90400 A8 1.92037 0.00013 0.00177 0.00263 0.00438 1.92475 A9 1.94842 0.00095 0.00029 0.00356 0.00385 1.95226 A10 1.88311 0.00015 -0.00069 0.00054 -0.00015 1.88296 A11 1.89783 -0.00041 -0.00157 -0.00422 -0.00579 1.89205 A12 1.90411 -0.00027 0.00110 0.00105 0.00213 1.90625 A13 1.91310 -0.00050 -0.00253 -0.00127 -0.00379 1.90930 A14 1.89595 0.00011 0.00090 -0.00127 -0.00037 1.89558 A15 1.95099 -0.00008 0.00182 -0.00231 -0.00048 1.95051 A16 1.87577 0.00004 -0.00058 0.00156 0.00098 1.87675 A17 1.91239 0.00050 0.00050 0.00316 0.00365 1.91604 A18 1.91406 -0.00007 -0.00022 0.00023 0.00002 1.91407 A19 2.01258 0.00061 0.00187 0.00134 0.00320 2.01578 A20 2.17697 -0.00062 -0.00217 -0.00051 -0.00269 2.17428 A21 2.09360 0.00001 0.00031 -0.00089 -0.00058 2.09301 A22 2.12537 0.00003 -0.00050 0.00052 0.00002 2.12539 A23 2.12882 0.00007 0.00001 0.00006 0.00007 2.12889 A24 2.02895 -0.00010 0.00049 -0.00054 -0.00005 2.02891 D1 3.12500 0.00075 0.00741 0.01207 0.01949 -3.13870 D2 -0.00561 0.00021 -0.00358 0.00346 -0.00014 -0.00575 D3 0.00892 -0.00054 -0.00205 -0.00559 -0.00762 0.00130 D4 -3.12169 -0.00108 -0.01304 -0.01420 -0.02725 3.13425 D5 2.14133 0.00029 0.02206 -0.01999 0.00205 2.14338 D6 0.07587 0.00037 0.02245 -0.01997 0.00248 0.07835 D7 -2.04088 -0.00001 0.01963 -0.02548 -0.00586 -2.04675 D8 -0.98971 -0.00022 0.01146 -0.02827 -0.01680 -1.00651 D9 -3.05518 -0.00014 0.01185 -0.02824 -0.01637 -3.07155 D10 1.11126 -0.00052 0.00903 -0.03375 -0.02472 1.08654 D11 -2.97244 0.00044 -0.00599 0.00137 -0.00461 -2.97705 D12 -0.92758 0.00027 -0.00758 0.00181 -0.00576 -0.93334 D13 1.18680 0.00021 -0.00607 -0.00022 -0.00630 1.18050 D14 -0.86511 0.00004 -0.00807 -0.00382 -0.01189 -0.87700 D15 1.17975 -0.00013 -0.00967 -0.00338 -0.01305 1.16671 D16 -2.98905 -0.00019 -0.00816 -0.00541 -0.01358 -3.00263 D17 1.18459 -0.00016 -0.00917 -0.00498 -0.01415 1.17044 D18 -3.05374 -0.00033 -0.01077 -0.00454 -0.01531 -3.06904 D19 -0.93936 -0.00039 -0.00926 -0.00657 -0.01584 -0.95520 D20 -1.01846 -0.00002 0.03628 -0.03738 -0.00109 -1.01955 D21 2.11397 -0.00022 0.03677 -0.04444 -0.00768 2.10629 D22 3.14037 0.00032 0.03793 -0.03642 0.00151 -3.14130 D23 -0.01038 0.00013 0.03841 -0.04348 -0.00507 -0.01545 D24 1.08539 0.00002 0.03846 -0.04032 -0.00186 1.08353 D25 -2.06537 -0.00018 0.03895 -0.04739 -0.00844 -2.07381 D26 3.14139 0.00041 -0.00052 0.01140 0.01088 -3.13091 D27 0.00971 -0.00006 -0.00480 0.00552 0.00072 0.01042 D28 -0.00976 0.00022 -0.00001 0.00405 0.00404 -0.00572 D29 -3.14144 -0.00026 -0.00429 -0.00184 -0.00613 3.13561 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.028406 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-7.412002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.447973 -0.534984 -0.500993 2 1 0 -4.708838 -1.281095 -0.727995 3 1 0 -6.472183 -0.815674 -0.657386 4 6 0 -5.114383 0.657552 -0.053773 5 1 0 -5.883468 1.379222 0.165660 6 6 0 -3.701478 1.124735 0.200413 7 1 0 -3.512201 2.019924 -0.385930 8 1 0 -2.993101 0.366274 -0.111964 9 6 0 -3.464027 1.460249 1.698309 10 1 0 -2.500489 1.945417 1.810382 11 1 0 -4.225672 2.166199 2.020739 12 6 0 -3.517536 0.225363 2.563237 13 1 0 -4.437650 -0.329243 2.521684 14 6 0 -2.528714 -0.199125 3.321307 15 1 0 -2.612477 -1.091154 3.912646 16 1 0 -1.593079 0.326251 3.383414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074492 0.000000 3 H 1.073429 1.825100 0.000000 4 C 1.316598 2.092223 2.092455 0.000000 5 H 2.073226 3.042312 2.416932 1.077242 0.000000 6 C 2.509359 2.768526 3.489672 1.509692 2.197055 7 H 3.207493 3.527843 4.108016 2.129172 2.517470 8 H 2.643863 2.457046 3.714633 2.141977 3.075282 9 C 3.571264 3.866714 4.447261 2.537280 2.865182 10 H 4.492495 4.661603 5.430273 3.459207 3.803976 11 H 3.892241 4.435406 4.594642 2.714668 2.609394 12 C 3.700570 3.810620 4.492895 3.096038 3.560533 13 H 3.193691 3.397054 3.805579 2.839843 3.249629 14 C 4.821292 4.724452 5.635697 4.337136 4.868641 15 H 5.275374 5.095719 5.988189 5.004996 5.553561 16 H 5.539906 5.403258 6.437214 4.931896 5.465357 6 7 8 9 10 6 C 0.000000 7 H 1.086733 0.000000 8 H 1.083809 1.754731 0.000000 9 C 1.553269 2.158613 2.166943 0.000000 10 H 2.169768 2.419276 2.536094 1.084599 0.000000 11 H 2.161715 2.514457 3.050801 1.087396 1.751928 12 C 2.534885 3.452255 2.729760 1.508611 2.135360 13 H 2.836247 3.850878 3.083272 2.197310 3.071257 14 C 3.587194 4.431144 3.510368 2.502491 2.623500 15 H 4.458335 5.382013 4.297261 3.483975 3.694972 16 H 3.900567 4.556261 3.765546 2.761518 2.433007 11 12 13 14 15 11 H 0.000000 12 C 2.136026 0.000000 13 H 2.554038 1.075138 0.000000 14 C 3.188402 1.316294 2.073732 0.000000 15 H 4.097811 2.091232 2.417961 1.073504 0.000000 16 H 3.488960 2.094375 3.043655 1.074845 1.824362 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 2.276242 -0.969714 0.133182 2 1 0 2.044420 -1.401937 1.089203 3 1 0 3.004575 -1.488682 -0.460496 4 6 0 1.696554 0.135286 -0.286781 5 1 0 1.952407 0.537892 -1.252647 6 6 0 0.659087 0.917000 0.482476 7 1 0 1.009177 1.937160 0.615513 8 1 0 0.514805 0.483755 1.465391 9 6 0 -0.703111 0.959189 -0.262696 10 1 0 -1.363869 1.661238 0.234175 11 1 0 -0.535037 1.326031 -1.272453 12 6 0 -1.352452 -0.401390 -0.318274 13 1 0 -0.773020 -1.171607 -0.794664 14 6 0 -2.536392 -0.685087 0.182158 15 1 0 -2.952002 -1.673258 0.125618 16 1 0 -3.141029 0.057708 0.669971 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9973979 1.9310184 1.6600094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6503332197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692658896 A.U. after 10 cycles Convg = 0.3850D-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 0.000224233 -0.000005183 0.000380660 2 1 -0.000000392 0.000038675 -0.000099559 3 1 -0.000013257 0.000135105 -0.000167981 4 6 0.000057103 -0.000001612 0.000176066 5 1 -0.000050225 0.000013408 -0.000083362 6 6 0.000030612 -0.000069976 -0.000204803 7 1 -0.000047467 -0.000063800 -0.000087731 8 1 -0.000068681 0.000104087 0.000062178 9 6 -0.000160684 -0.000036977 0.000256427 10 1 -0.000134221 -0.000145040 -0.000121500 11 1 0.000151195 -0.000028037 -0.000048770 12 6 -0.000080064 0.000091219 -0.000001574 13 1 0.000077598 -0.000046748 0.000008231 14 6 0.000099788 -0.000062108 -0.000109297 15 1 -0.000033953 0.000040504 0.000031772 16 1 -0.000051584 0.000036484 0.000009244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380660 RMS 0.000112530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000293998 RMS 0.000089678 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.62D-05 DEPred=-7.41D-05 R= 8.93D-01 SS= 1.41D+00 RLast= 6.49D-02 DXNew= 2.4000D+00 1.9475D-01 Trust test= 8.93D-01 RLast= 6.49D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00255 0.00334 0.01274 0.01666 Eigenvalues --- 0.02677 0.02681 0.02804 0.03948 0.04286 Eigenvalues --- 0.04659 0.05359 0.05481 0.09019 0.09381 Eigenvalues --- 0.12330 0.12742 0.14601 0.15904 0.16000 Eigenvalues --- 0.16002 0.16006 0.16082 0.20023 0.21835 Eigenvalues --- 0.22075 0.23557 0.28141 0.28839 0.30949 Eigenvalues --- 0.37080 0.37185 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37257 0.37448 0.37802 Eigenvalues --- 0.53870 0.64185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.46282837D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85131 0.11564 0.03305 Iteration 1 RMS(Cart)= 0.00346741 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03050 -0.00001 -0.00003 0.00002 -0.00001 2.03049 R2 2.02849 0.00000 0.00003 -0.00005 -0.00002 2.02847 R3 2.48801 -0.00024 -0.00027 0.00003 -0.00024 2.48777 R4 2.03569 0.00003 -0.00014 0.00020 0.00006 2.03575 R5 2.85290 -0.00029 -0.00035 -0.00040 -0.00076 2.85215 R6 2.05363 -0.00001 0.00002 -0.00014 -0.00011 2.05351 R7 2.04810 -0.00014 -0.00008 -0.00026 -0.00034 2.04776 R8 2.93525 -0.00003 -0.00002 -0.00014 -0.00016 2.93509 R9 2.04959 -0.00020 0.00001 -0.00049 -0.00049 2.04911 R10 2.05488 -0.00014 0.00001 -0.00041 -0.00040 2.05448 R11 2.85086 -0.00008 -0.00009 0.00005 -0.00005 2.85082 R12 2.03172 -0.00004 -0.00007 -0.00002 -0.00009 2.03163 R13 2.48744 -0.00003 -0.00040 0.00056 0.00016 2.48759 R14 2.02863 -0.00001 0.00002 -0.00007 -0.00005 2.02858 R15 2.03116 -0.00003 -0.00005 -0.00001 -0.00006 2.03110 A1 2.03085 0.00005 0.00014 0.00021 0.00036 2.03121 A2 2.12518 0.00005 -0.00030 0.00060 0.00031 2.12549 A3 2.12715 -0.00010 0.00012 -0.00081 -0.00067 2.12648 A4 2.08874 0.00004 0.00015 -0.00006 0.00010 2.08884 A5 2.18293 -0.00019 -0.00059 -0.00033 -0.00091 2.18202 A6 2.01148 0.00014 0.00042 0.00040 0.00083 2.01231 A7 1.90400 -0.00006 0.00056 -0.00117 -0.00062 1.90338 A8 1.92475 0.00005 -0.00040 0.00054 0.00015 1.92490 A9 1.95226 -0.00006 -0.00053 0.00054 0.00001 1.95227 A10 1.88296 -0.00002 -0.00008 0.00000 -0.00007 1.88288 A11 1.89205 0.00014 0.00064 0.00023 0.00087 1.89292 A12 1.90625 -0.00004 -0.00016 -0.00017 -0.00032 1.90592 A13 1.90930 -0.00012 0.00020 -0.00189 -0.00169 1.90762 A14 1.89558 0.00000 0.00018 0.00038 0.00056 1.89614 A15 1.95051 0.00009 0.00033 0.00029 0.00063 1.95113 A16 1.87675 0.00002 -0.00023 0.00032 0.00009 1.87684 A17 1.91604 -0.00002 -0.00047 -0.00006 -0.00053 1.91551 A18 1.91407 0.00003 -0.00003 0.00095 0.00092 1.91499 A19 2.01578 0.00014 -0.00021 0.00113 0.00092 2.01670 A20 2.17428 -0.00014 0.00009 -0.00092 -0.00083 2.17345 A21 2.09301 0.00000 0.00013 -0.00025 -0.00011 2.09290 A22 2.12539 0.00000 -0.00007 0.00002 -0.00005 2.12534 A23 2.12889 -0.00004 -0.00001 -0.00024 -0.00025 2.12864 A24 2.02891 0.00004 0.00008 0.00022 0.00030 2.02920 D1 -3.13870 -0.00013 -0.00183 -0.00107 -0.00290 3.14159 D2 -0.00575 -0.00005 -0.00050 0.00017 -0.00033 -0.00608 D3 0.00130 0.00013 0.00084 0.00196 0.00280 0.00409 D4 3.13425 0.00022 0.00218 0.00320 0.00537 3.13961 D5 2.14338 -0.00007 0.00287 -0.00290 -0.00003 2.14335 D6 0.07835 -0.00004 0.00286 -0.00252 0.00034 0.07869 D7 -2.04675 0.00002 0.00370 -0.00305 0.00065 -2.04610 D8 -1.00651 0.00001 0.00415 -0.00171 0.00244 -1.00408 D9 -3.07155 0.00004 0.00414 -0.00133 0.00281 -3.06874 D10 1.08654 0.00010 0.00498 -0.00186 0.00312 1.08966 D11 -2.97705 0.00001 -0.00018 0.00064 0.00047 -2.97658 D12 -0.93334 -0.00003 -0.00023 0.00019 -0.00004 -0.93338 D13 1.18050 0.00006 0.00006 0.00182 0.00188 1.18239 D14 -0.87700 -0.00002 0.00061 -0.00033 0.00028 -0.87672 D15 1.16671 -0.00006 0.00055 -0.00078 -0.00023 1.16647 D16 -3.00263 0.00003 0.00084 0.00085 0.00169 -3.00094 D17 1.17044 0.00001 0.00078 -0.00028 0.00050 1.17094 D18 -3.06904 -0.00003 0.00073 -0.00074 -0.00001 -3.06905 D19 -0.95520 0.00006 0.00102 0.00089 0.00192 -0.95328 D20 -1.01955 -0.00005 0.00539 -0.00003 0.00535 -1.01420 D21 2.10629 -0.00006 0.00643 -0.00292 0.00351 2.10981 D22 -3.14130 0.00007 0.00524 0.00220 0.00744 -3.13386 D23 -0.01545 0.00005 0.00628 -0.00069 0.00560 -0.00986 D24 1.08353 0.00004 0.00581 0.00128 0.00709 1.09062 D25 -2.07381 0.00002 0.00686 -0.00161 0.00525 -2.06856 D26 -3.13091 -0.00004 -0.00169 0.00134 -0.00035 -3.13126 D27 0.01042 0.00005 -0.00080 0.00248 0.00169 0.01211 D28 -0.00572 -0.00006 -0.00060 -0.00166 -0.00226 -0.00798 D29 3.13561 0.00003 0.00029 -0.00052 -0.00022 3.13539 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.011550 0.001800 NO RMS Displacement 0.003466 0.001200 NO Predicted change in Energy=-2.656390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.449291 -0.533915 -0.500622 2 1 0 -4.710584 -1.280463 -0.727554 3 1 0 -6.473491 -0.811938 -0.661712 4 6 0 -5.115441 0.658478 -0.053584 5 1 0 -5.884157 1.381394 0.163175 6 6 0 -3.702349 1.123826 0.200552 7 1 0 -3.512545 2.018585 -0.386167 8 1 0 -2.994879 0.364796 -0.111872 9 6 0 -3.464322 1.458402 1.698479 10 1 0 -2.500382 1.942609 1.808735 11 1 0 -4.224703 2.164976 2.021811 12 6 0 -3.516346 0.223403 2.563294 13 1 0 -4.433758 -0.335355 2.518986 14 6 0 -2.527378 -0.197507 3.323312 15 1 0 -2.609319 -1.089449 3.914988 16 1 0 -1.594322 0.332070 3.387929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074487 0.000000 3 H 1.073421 1.825293 0.000000 4 C 1.316472 2.092280 2.091947 0.000000 5 H 2.073195 3.042393 2.416290 1.077272 0.000000 6 C 2.508297 2.767404 3.488540 1.509292 2.197276 7 H 3.206140 3.526409 4.105482 2.128327 2.516412 8 H 2.642526 2.455521 3.713188 2.141595 3.075231 9 C 3.570080 3.865254 4.447476 2.536887 2.866825 10 H 4.490252 4.658964 5.429202 3.457710 3.804309 11 H 3.891824 4.434652 4.595689 2.714814 2.611956 12 C 3.700998 3.810183 4.496366 3.097490 3.564834 13 H 3.191984 3.392622 3.808475 2.840864 3.255876 14 C 4.824232 4.727441 5.641786 4.339839 4.873126 15 H 5.279362 5.099509 5.996251 5.008538 5.559292 16 H 5.543603 5.408193 6.443185 4.934453 5.468345 6 7 8 9 10 6 C 0.000000 7 H 1.086673 0.000000 8 H 1.083628 1.754489 0.000000 9 C 1.553185 2.159139 2.166500 0.000000 10 H 2.168267 2.418231 2.534315 1.084340 0.000000 11 H 2.161904 2.515345 3.050528 1.087185 1.751609 12 C 2.535332 3.452827 2.729182 1.508587 2.134763 13 H 2.835366 3.850919 3.079285 2.197863 3.071078 14 C 3.588608 4.431913 3.512155 2.501995 2.621978 15 H 4.459858 5.382901 4.298731 3.483602 3.693446 16 H 3.902566 4.557161 3.769779 2.760392 2.430768 11 12 13 14 15 11 H 0.000000 12 C 2.136512 0.000000 13 H 2.557839 1.075090 0.000000 14 C 3.186871 1.316377 2.073699 0.000000 15 H 4.096934 2.091256 2.417862 1.073478 0.000000 16 H 3.484929 2.094279 3.043504 1.074812 1.824480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276630 -0.969419 0.132762 2 1 0 2.044622 -1.401880 1.088624 3 1 0 3.008798 -1.485158 -0.458995 4 6 0 1.697309 0.135573 -0.287329 5 1 0 1.955482 0.539733 -1.251962 6 6 0 0.659740 0.916076 0.482235 7 1 0 1.010017 1.936031 0.615864 8 1 0 0.515640 0.482348 1.464765 9 6 0 -0.702563 0.957642 -0.262602 10 1 0 -1.362062 1.659598 0.235508 11 1 0 -0.535581 1.324914 -1.272156 12 6 0 -1.352952 -0.402466 -0.316780 13 1 0 -0.772798 -1.175408 -0.787738 14 6 0 -2.538840 -0.682838 0.181127 15 1 0 -2.955983 -1.670409 0.125900 16 1 0 -3.144081 0.062825 0.663714 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0122855 1.9291348 1.6589943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6529837900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692661028 A.U. after 9 cycles Convg = 0.6095D-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 -0.000005654 0.000033471 -0.000061996 2 1 -0.000014693 0.000007111 0.000015633 3 1 -0.000020496 -0.000033656 0.000026979 4 6 0.000056026 -0.000036395 0.000010589 5 1 0.000007362 -0.000012778 -0.000017709 6 6 -0.000106875 -0.000026843 0.000019717 7 1 0.000023350 0.000017102 -0.000009839 8 1 -0.000001686 0.000003767 0.000005740 9 6 0.000015236 0.000006101 0.000073261 10 1 0.000011744 0.000002421 0.000059681 11 1 0.000012603 0.000003304 -0.000011568 12 6 0.000129479 -0.000046393 -0.000125074 13 1 -0.000014693 0.000036209 0.000035707 14 6 -0.000091116 0.000055605 -0.000020322 15 1 0.000004701 -0.000002531 0.000003690 16 1 -0.000005289 -0.000006496 -0.000004488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129479 RMS 0.000042170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095982 RMS 0.000027948 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.13D-06 DEPred=-2.66D-06 R= 8.03D-01 SS= 1.41D+00 RLast= 1.75D-02 DXNew= 2.4000D+00 5.2366D-02 Trust test= 8.03D-01 RLast= 1.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00227 0.00256 0.00331 0.01365 0.01681 Eigenvalues --- 0.02678 0.02683 0.02850 0.03940 0.04395 Eigenvalues --- 0.04693 0.05391 0.05473 0.09120 0.09406 Eigenvalues --- 0.12265 0.12985 0.14703 0.15856 0.16001 Eigenvalues --- 0.16003 0.16023 0.16064 0.20286 0.21913 Eigenvalues --- 0.22686 0.23514 0.27658 0.29119 0.30981 Eigenvalues --- 0.36845 0.37164 0.37215 0.37229 0.37230 Eigenvalues --- 0.37230 0.37236 0.37312 0.37583 0.37758 Eigenvalues --- 0.54383 0.64274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.28561101D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76342 0.20304 0.02911 0.00443 Iteration 1 RMS(Cart)= 0.00103502 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03049 -0.00002 0.00000 -0.00003 -0.00004 2.03045 R2 2.02847 0.00002 0.00001 0.00004 0.00005 2.02852 R3 2.48777 0.00001 -0.00004 0.00002 -0.00002 2.48775 R4 2.03575 -0.00002 -0.00004 0.00001 -0.00003 2.03572 R5 2.85215 0.00000 0.00009 -0.00016 -0.00007 2.85208 R6 2.05351 0.00002 0.00005 0.00000 0.00005 2.05356 R7 2.04776 -0.00001 0.00007 -0.00009 -0.00003 2.04773 R8 2.93509 0.00003 0.00005 0.00009 0.00014 2.93523 R9 2.04911 0.00002 0.00012 -0.00011 0.00001 2.04912 R10 2.05448 -0.00001 0.00011 -0.00014 -0.00003 2.05445 R11 2.85082 -0.00009 -0.00003 -0.00026 -0.00029 2.85053 R12 2.03163 -0.00001 0.00000 -0.00004 -0.00003 2.03159 R13 2.48759 -0.00010 -0.00016 0.00001 -0.00015 2.48744 R14 2.02858 0.00000 0.00002 -0.00001 0.00001 2.02859 R15 2.03110 -0.00001 0.00000 -0.00002 -0.00002 2.03108 A1 2.03121 -0.00001 -0.00006 0.00000 -0.00006 2.03115 A2 2.12549 -0.00001 -0.00014 0.00012 -0.00002 2.12547 A3 2.12648 0.00002 0.00020 -0.00012 0.00008 2.12656 A4 2.08884 -0.00003 0.00001 -0.00013 -0.00012 2.08872 A5 2.18202 0.00004 0.00012 0.00000 0.00013 2.18215 A6 2.01231 -0.00001 -0.00014 0.00013 0.00000 2.01231 A7 1.90338 0.00001 0.00028 -0.00018 0.00011 1.90349 A8 1.92490 -0.00002 -0.00015 0.00002 -0.00013 1.92477 A9 1.95227 0.00004 -0.00013 0.00034 0.00021 1.95249 A10 1.88288 0.00000 0.00001 -0.00011 -0.00010 1.88278 A11 1.89292 -0.00001 -0.00004 0.00014 0.00010 1.89301 A12 1.90592 -0.00002 0.00003 -0.00022 -0.00020 1.90573 A13 1.90762 0.00008 0.00048 -0.00010 0.00037 1.90799 A14 1.89614 0.00001 -0.00010 0.00014 0.00003 1.89618 A15 1.95113 -0.00009 -0.00010 -0.00015 -0.00025 1.95089 A16 1.87684 -0.00002 -0.00007 0.00000 -0.00007 1.87677 A17 1.91551 -0.00001 0.00001 -0.00021 -0.00020 1.91531 A18 1.91499 0.00004 -0.00022 0.00034 0.00012 1.91511 A19 2.01670 -0.00001 -0.00029 0.00025 -0.00004 2.01667 A20 2.17345 0.00001 0.00025 -0.00019 0.00005 2.17350 A21 2.09290 0.00000 0.00005 -0.00004 0.00001 2.09291 A22 2.12534 0.00001 0.00000 0.00005 0.00005 2.12539 A23 2.12864 0.00000 0.00006 -0.00008 -0.00002 2.12862 A24 2.02920 0.00000 -0.00006 0.00003 -0.00003 2.02918 D1 3.14159 0.00001 0.00018 -0.00005 0.00013 -3.14147 D2 -0.00608 0.00001 0.00001 0.00021 0.00022 -0.00586 D3 0.00409 -0.00003 -0.00045 -0.00036 -0.00081 0.00328 D4 3.13961 -0.00003 -0.00061 -0.00011 -0.00072 3.13890 D5 2.14335 0.00000 0.00036 -0.00034 0.00003 2.14338 D6 0.07869 0.00000 0.00027 -0.00010 0.00016 0.07885 D7 -2.04610 0.00001 0.00042 -0.00007 0.00036 -2.04575 D8 -1.00408 0.00000 0.00021 -0.00009 0.00012 -1.00396 D9 -3.06874 0.00000 0.00011 0.00014 0.00026 -3.06848 D10 1.08966 0.00001 0.00027 0.00018 0.00045 1.09010 D11 -2.97658 -0.00003 -0.00007 -0.00120 -0.00127 -2.97785 D12 -0.93338 -0.00001 0.00006 -0.00118 -0.00112 -0.93451 D13 1.18239 -0.00001 -0.00035 -0.00076 -0.00111 1.18128 D14 -0.87672 0.00000 0.00018 -0.00111 -0.00094 -0.87766 D15 1.16647 0.00002 0.00031 -0.00110 -0.00079 1.16568 D16 -3.00094 0.00001 -0.00010 -0.00068 -0.00078 -3.00172 D17 1.17094 -0.00002 0.00018 -0.00130 -0.00112 1.16982 D18 -3.06905 0.00000 0.00031 -0.00128 -0.00097 -3.07002 D19 -0.95328 0.00000 -0.00010 -0.00086 -0.00096 -0.95424 D20 -1.01420 0.00000 -0.00053 -0.00131 -0.00184 -1.01603 D21 2.10981 0.00003 0.00014 -0.00009 0.00005 2.10986 D22 -3.13386 -0.00003 -0.00108 -0.00093 -0.00201 -3.13587 D23 -0.00986 0.00000 -0.00041 0.00029 -0.00012 -0.00998 D24 1.09062 -0.00003 -0.00087 -0.00100 -0.00188 1.08875 D25 -2.06856 0.00001 -0.00021 0.00022 0.00001 -2.06855 D26 -3.13126 -0.00002 -0.00029 -0.00070 -0.00099 -3.13225 D27 0.01211 -0.00002 -0.00052 -0.00054 -0.00105 0.01105 D28 -0.00798 0.00002 0.00040 0.00058 0.00098 -0.00701 D29 3.13539 0.00001 0.00018 0.00074 0.00091 3.13630 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003218 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.338681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.448673 -0.534327 -0.500430 2 1 0 -4.709668 -1.280590 -0.727240 3 1 0 -6.472805 -0.813124 -0.660800 4 6 0 -5.115309 0.658217 -0.053468 5 1 0 -5.884401 1.380722 0.163249 6 6 0 -3.702497 1.124373 0.200525 7 1 0 -3.513152 2.019263 -0.386189 8 1 0 -2.994727 0.365735 -0.112125 9 6 0 -3.464061 1.458745 1.698506 10 1 0 -2.499858 1.942374 1.809065 11 1 0 -4.224021 2.165655 2.022034 12 6 0 -3.516594 0.223623 2.562852 13 1 0 -4.434948 -0.333652 2.519805 14 6 0 -2.527859 -0.198022 3.322627 15 1 0 -2.610498 -1.089627 3.914722 16 1 0 -1.594199 0.330546 3.386617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073449 1.825265 0.000000 4 C 1.316461 2.092245 2.092007 0.000000 5 H 2.073100 3.042294 2.416245 1.077257 0.000000 6 C 2.508337 2.767487 3.488607 1.509255 2.197227 7 H 3.206261 3.526612 4.105773 2.128392 2.516433 8 H 2.642488 2.455560 3.713190 2.141461 3.075101 9 C 3.570202 3.865196 4.447500 2.537100 2.867254 10 H 4.490359 4.658712 5.429301 3.458131 3.805166 11 H 3.892621 4.435196 4.596493 2.715598 2.613056 12 C 3.700150 3.809303 4.495104 3.096755 3.564194 13 H 3.192135 3.393444 3.807755 2.840498 3.254743 14 C 4.822864 4.725851 5.639915 4.338901 4.872420 15 H 5.277989 5.098117 5.994103 5.007552 5.558293 16 H 5.542031 5.406082 6.441301 4.933535 5.467980 6 7 8 9 10 6 C 0.000000 7 H 1.086698 0.000000 8 H 1.083614 1.754432 0.000000 9 C 1.553256 2.159292 2.166410 0.000000 10 H 2.168610 2.419053 2.534099 1.084347 0.000000 11 H 2.161979 2.515214 3.050494 1.087167 1.751556 12 C 2.535054 3.452705 2.729110 1.508436 2.134491 13 H 2.835733 3.851066 3.080654 2.197689 3.070833 14 C 3.588318 4.431982 3.511881 2.501823 2.621631 15 H 4.459767 5.383105 4.298977 3.483444 3.693110 16 H 3.902085 4.557215 3.768808 2.760242 2.430407 11 12 13 14 15 11 H 0.000000 12 C 2.136452 0.000000 13 H 2.557109 1.075073 0.000000 14 C 3.186767 1.316298 2.073622 0.000000 15 H 4.096656 2.091217 2.417832 1.073483 0.000000 16 H 3.485065 2.094188 3.043415 1.074802 1.824459 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 2.276085 -0.969652 0.132990 2 1 0 2.043858 -1.401904 1.088871 3 1 0 3.007622 -1.486172 -0.458918 4 6 0 1.697061 0.135396 -0.287330 5 1 0 1.955436 0.539191 -1.252044 6 6 0 0.659780 0.916492 0.481948 7 1 0 1.010301 1.936428 0.615276 8 1 0 0.515741 0.483149 1.464641 9 6 0 -0.702842 0.958028 -0.262459 10 1 0 -1.362718 1.659381 0.236014 11 1 0 -0.536330 1.325810 -1.271886 12 6 0 -1.352524 -0.402242 -0.316850 13 1 0 -0.772882 -1.174290 -0.789860 14 6 0 -2.538034 -0.683393 0.181306 15 1 0 -2.955099 -1.670947 0.125109 16 1 0 -3.143090 0.061577 0.665173 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086491 1.9299747 1.6594346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6622609085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692661204 A.U. after 8 cycles Convg = 0.4627D-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 -0.000010549 -0.000012722 0.000001928 2 1 -0.000001722 0.000000052 -0.000000504 3 1 -0.000000050 -0.000002437 -0.000005947 4 6 0.000012102 0.000011552 0.000015319 5 1 -0.000002233 -0.000002496 -0.000000564 6 6 -0.000015539 0.000002100 -0.000005856 7 1 0.000009947 0.000009547 0.000003694 8 1 0.000009298 -0.000006518 0.000000383 9 6 0.000013785 -0.000007002 -0.000020433 10 1 0.000008409 0.000012260 -0.000005891 11 1 -0.000005694 -0.000005455 0.000001241 12 6 -0.000036861 0.000033632 0.000030661 13 1 0.000006399 -0.000016270 -0.000012927 14 6 0.000000897 -0.000007419 0.000008983 15 1 0.000006506 -0.000004916 -0.000006616 16 1 0.000005304 -0.000003909 -0.000003471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036861 RMS 0.000011763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018339 RMS 0.000006658 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.76D-07 DEPred=-2.34D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 5.14D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00256 0.00334 0.01537 0.01958 Eigenvalues --- 0.02676 0.02777 0.02931 0.03987 0.04328 Eigenvalues --- 0.04714 0.05361 0.05476 0.09055 0.09467 Eigenvalues --- 0.12292 0.13151 0.14604 0.15748 0.15977 Eigenvalues --- 0.16003 0.16011 0.16044 0.20073 0.21990 Eigenvalues --- 0.22282 0.23323 0.27842 0.29073 0.31083 Eigenvalues --- 0.36853 0.37158 0.37221 0.37230 0.37230 Eigenvalues --- 0.37234 0.37248 0.37289 0.37444 0.37877 Eigenvalues --- 0.54139 0.64571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.01408673D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71910 0.22483 0.05255 0.00412 -0.00060 Iteration 1 RMS(Cart)= 0.00032595 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03045 R2 2.02852 0.00000 -0.00001 0.00002 0.00001 2.02853 R3 2.48775 0.00002 0.00000 0.00002 0.00002 2.48777 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85208 0.00000 0.00005 -0.00006 -0.00001 2.85207 R6 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R7 2.04773 0.00001 0.00003 0.00000 0.00002 2.04776 R8 2.93523 -0.00001 -0.00002 0.00001 -0.00001 2.93522 R9 2.04912 0.00001 0.00003 0.00000 0.00003 2.04915 R10 2.05445 0.00000 0.00004 -0.00003 0.00000 2.05445 R11 2.85053 0.00001 0.00007 -0.00009 -0.00002 2.85052 R12 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 R13 2.48744 0.00001 0.00001 -0.00001 0.00000 2.48744 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00001 0.00000 0.00000 2.03109 A1 2.03115 0.00000 0.00000 -0.00003 -0.00004 2.03111 A2 2.12547 0.00000 -0.00002 0.00002 0.00000 2.12547 A3 2.12656 0.00000 0.00002 0.00001 0.00004 2.12659 A4 2.08872 -0.00001 0.00003 -0.00007 -0.00004 2.08868 A5 2.18215 0.00001 0.00002 0.00003 0.00005 2.18220 A6 2.01231 0.00000 -0.00005 0.00004 -0.00001 2.01229 A7 1.90349 0.00001 0.00002 0.00007 0.00009 1.90359 A8 1.92477 0.00000 0.00001 0.00002 0.00002 1.92479 A9 1.95249 -0.00001 -0.00007 0.00004 -0.00003 1.95245 A10 1.88278 0.00000 0.00004 -0.00004 -0.00001 1.88277 A11 1.89301 -0.00001 -0.00005 0.00002 -0.00003 1.89298 A12 1.90573 0.00000 0.00006 -0.00010 -0.00004 1.90569 A13 1.90799 0.00000 0.00001 0.00004 0.00005 1.90804 A14 1.89618 0.00000 -0.00004 0.00002 -0.00003 1.89615 A15 1.95089 -0.00001 0.00003 -0.00011 -0.00008 1.95081 A16 1.87677 0.00000 0.00001 -0.00001 0.00000 1.87678 A17 1.91531 0.00001 0.00007 0.00002 0.00009 1.91541 A18 1.91511 0.00000 -0.00008 0.00004 -0.00004 1.91507 A19 2.01667 0.00000 -0.00006 0.00004 -0.00001 2.01665 A20 2.17350 0.00000 0.00005 -0.00001 0.00004 2.17353 A21 2.09291 -0.00001 0.00000 -0.00003 -0.00003 2.09288 A22 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A23 2.12862 0.00000 0.00002 -0.00001 0.00001 2.12863 A24 2.02918 0.00000 -0.00001 -0.00002 -0.00003 2.02914 D1 -3.14147 0.00000 0.00004 -0.00010 -0.00007 -3.14154 D2 -0.00586 0.00000 -0.00003 0.00008 0.00004 -0.00581 D3 0.00328 0.00000 0.00010 -0.00010 0.00000 0.00328 D4 3.13890 0.00000 0.00003 0.00008 0.00011 3.13901 D5 2.14338 0.00000 -0.00007 0.00006 -0.00001 2.14337 D6 0.07885 0.00000 -0.00013 0.00006 -0.00007 0.07879 D7 -2.04575 0.00000 -0.00017 0.00016 -0.00001 -2.04576 D8 -1.00396 0.00001 -0.00014 0.00024 0.00009 -1.00386 D9 -3.06848 0.00000 -0.00020 0.00024 0.00003 -3.06845 D10 1.09010 0.00000 -0.00024 0.00033 0.00009 1.09020 D11 -2.97785 0.00000 0.00036 -0.00031 0.00005 -2.97780 D12 -0.93451 0.00000 0.00036 -0.00029 0.00007 -0.93444 D13 1.18128 -0.00001 0.00024 -0.00029 -0.00005 1.18123 D14 -0.87766 0.00001 0.00031 -0.00018 0.00013 -0.87753 D15 1.16568 0.00001 0.00031 -0.00016 0.00015 1.16583 D16 -3.00172 0.00000 0.00019 -0.00017 0.00003 -3.00169 D17 1.16982 0.00000 0.00036 -0.00028 0.00008 1.16990 D18 -3.07002 0.00000 0.00036 -0.00026 0.00009 -3.06993 D19 -0.95424 -0.00001 0.00024 -0.00027 -0.00003 -0.95426 D20 -1.01603 0.00001 0.00012 -0.00002 0.00011 -1.01593 D21 2.10986 -0.00001 -0.00028 -0.00038 -0.00066 2.10920 D22 -3.13587 0.00001 0.00004 -0.00001 0.00003 -3.13584 D23 -0.00998 -0.00001 -0.00036 -0.00037 -0.00073 -0.01071 D24 1.08875 0.00000 0.00004 -0.00004 0.00000 1.08874 D25 -2.06855 -0.00001 -0.00037 -0.00040 -0.00077 -2.06932 D26 -3.13225 0.00002 0.00026 0.00038 0.00064 -3.13161 D27 0.01105 0.00000 0.00021 0.00004 0.00025 0.01130 D28 -0.00701 0.00000 -0.00016 0.00000 -0.00016 -0.00717 D29 3.13630 -0.00001 -0.00021 -0.00034 -0.00055 3.13575 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001151 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.568494D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0843 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3763 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7806 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8428 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6746 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0279 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2967 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.0621 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.2812 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8692 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8754 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4616 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1902 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3199 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6429 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7776 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5313 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7393 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7278 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5465 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5323 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9151 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7757 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.961 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2632 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9931 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3356 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1881 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8457 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8064 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 4.518 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.2126 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.5227 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -175.8111 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4583 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.6183 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -53.5434 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6822 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -50.2862 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 66.7887 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -171.9858 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 67.0258 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -175.8993 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -54.6738 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2145 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8859 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -179.672 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -0.5717 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 62.3806 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -118.5191 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.4649 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.6333 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.4014 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.6968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.448673 -0.534327 -0.500430 2 1 0 -4.709668 -1.280590 -0.727240 3 1 0 -6.472805 -0.813124 -0.660800 4 6 0 -5.115309 0.658217 -0.053468 5 1 0 -5.884401 1.380722 0.163249 6 6 0 -3.702497 1.124373 0.200525 7 1 0 -3.513152 2.019263 -0.386189 8 1 0 -2.994727 0.365735 -0.112125 9 6 0 -3.464061 1.458745 1.698506 10 1 0 -2.499858 1.942374 1.809065 11 1 0 -4.224021 2.165655 2.022034 12 6 0 -3.516594 0.223623 2.562852 13 1 0 -4.434948 -0.333652 2.519805 14 6 0 -2.527859 -0.198022 3.322627 15 1 0 -2.610498 -1.089627 3.914722 16 1 0 -1.594199 0.330546 3.386617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073449 1.825265 0.000000 4 C 1.316461 2.092245 2.092007 0.000000 5 H 2.073100 3.042294 2.416245 1.077257 0.000000 6 C 2.508337 2.767487 3.488607 1.509255 2.197227 7 H 3.206261 3.526612 4.105773 2.128392 2.516433 8 H 2.642488 2.455560 3.713190 2.141461 3.075101 9 C 3.570202 3.865196 4.447500 2.537100 2.867254 10 H 4.490359 4.658712 5.429301 3.458131 3.805166 11 H 3.892621 4.435196 4.596493 2.715598 2.613056 12 C 3.700150 3.809303 4.495104 3.096755 3.564194 13 H 3.192135 3.393444 3.807755 2.840498 3.254743 14 C 4.822864 4.725851 5.639915 4.338901 4.872420 15 H 5.277989 5.098117 5.994103 5.007552 5.558293 16 H 5.542031 5.406082 6.441301 4.933535 5.467980 6 7 8 9 10 6 C 0.000000 7 H 1.086698 0.000000 8 H 1.083614 1.754432 0.000000 9 C 1.553256 2.159292 2.166410 0.000000 10 H 2.168610 2.419053 2.534099 1.084347 0.000000 11 H 2.161979 2.515214 3.050494 1.087167 1.751556 12 C 2.535054 3.452705 2.729110 1.508436 2.134491 13 H 2.835733 3.851066 3.080654 2.197689 3.070833 14 C 3.588318 4.431982 3.511881 2.501823 2.621631 15 H 4.459767 5.383105 4.298977 3.483444 3.693110 16 H 3.902085 4.557215 3.768808 2.760242 2.430407 11 12 13 14 15 11 H 0.000000 12 C 2.136452 0.000000 13 H 2.557109 1.075073 0.000000 14 C 3.186767 1.316298 2.073622 0.000000 15 H 4.096656 2.091217 2.417832 1.073483 0.000000 16 H 3.485065 2.094188 3.043415 1.074802 1.824459 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 2.276085 -0.969652 0.132990 2 1 0 2.043858 -1.401904 1.088871 3 1 0 3.007622 -1.486172 -0.458918 4 6 0 1.697061 0.135396 -0.287330 5 1 0 1.955436 0.539191 -1.252044 6 6 0 0.659780 0.916492 0.481948 7 1 0 1.010301 1.936428 0.615276 8 1 0 0.515741 0.483149 1.464641 9 6 0 -0.702842 0.958028 -0.262459 10 1 0 -1.362718 1.659381 0.236014 11 1 0 -0.536330 1.325810 -1.271886 12 6 0 -1.352524 -0.402242 -0.316850 13 1 0 -0.772882 -1.174290 -0.789860 14 6 0 -2.538034 -0.683393 0.181306 15 1 0 -2.955099 -1.670947 0.125109 16 1 0 -3.143090 0.061577 0.665173 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086491 1.9299747 1.6594346 ********************************************************************** 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 -- -11.17352 -11.16857 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08676 1.10367 1.11575 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43621 Alpha virt. eigenvalues -- 1.44694 1.53728 1.59667 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01326 2.08155 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195652 0.399411 0.395995 0.541977 -0.041055 -0.078907 2 H 0.399411 0.464950 -0.021368 -0.054379 0.002299 -0.001787 3 H 0.395995 -0.021368 0.466347 -0.051582 -0.002096 0.002579 4 C 0.541977 -0.054379 -0.051582 5.288898 0.397757 0.270163 5 H -0.041055 0.002299 -0.002096 0.397757 0.460404 -0.040631 6 C -0.078907 -0.001787 0.002579 0.270163 -0.040631 5.455926 7 H 0.001060 0.000055 -0.000063 -0.048704 -0.000654 0.386852 8 H 0.001850 0.002248 0.000054 -0.048858 0.002209 0.388733 9 C 0.000615 0.000001 -0.000071 -0.091464 0.000038 0.248865 10 H -0.000048 0.000000 0.000001 0.003525 -0.000037 -0.037509 11 H 0.000180 0.000006 0.000000 -0.001453 0.001978 -0.048713 12 C 0.000110 0.000066 0.000002 -0.000168 0.000154 -0.090448 13 H 0.001673 0.000050 0.000035 0.004259 0.000078 -0.001728 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000544 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 7 8 9 10 11 12 1 C 0.001060 0.001850 0.000615 -0.000048 0.000180 0.000110 2 H 0.000055 0.002248 0.000001 0.000000 0.000006 0.000066 3 H -0.000063 0.000054 -0.000071 0.000001 0.000000 0.000002 4 C -0.048704 -0.048858 -0.091464 0.003525 -0.001453 -0.000168 5 H -0.000654 0.002209 0.000038 -0.000037 0.001978 0.000154 6 C 0.386852 0.388733 0.248865 -0.037509 -0.048713 -0.090448 7 H 0.503833 -0.021922 -0.044831 -0.002192 -0.000458 0.004085 8 H -0.021922 0.489418 -0.041339 -0.000745 0.003157 -0.000313 9 C -0.044831 -0.041339 5.462602 0.393966 0.383749 0.265647 10 H -0.002192 -0.000745 0.393966 0.491681 -0.023284 -0.050626 11 H -0.000458 0.003157 0.383749 -0.023284 0.514247 -0.048369 12 C 0.004085 -0.000313 0.265647 -0.050626 -0.048369 5.290708 13 H 0.000020 0.000339 -0.039532 0.002173 -0.000046 0.394986 14 C -0.000026 0.000861 -0.080362 0.001974 0.000660 0.544575 15 H 0.000001 -0.000011 0.002671 0.000058 -0.000066 -0.051776 16 H -0.000001 0.000046 -0.001840 0.002397 0.000083 -0.054821 13 14 15 16 1 C 0.001673 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004259 0.000198 0.000001 -0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001728 0.000544 -0.000070 0.000012 7 H 0.000020 -0.000026 0.000001 -0.000001 8 H 0.000339 0.000861 -0.000011 0.000046 9 C -0.039532 -0.080362 0.002671 -0.001840 10 H 0.002173 0.001974 0.000058 0.002397 11 H -0.000046 0.000660 -0.000066 0.000083 12 C 0.394986 0.544575 -0.051776 -0.054821 13 H 0.441876 -0.038965 -0.001941 0.002189 14 C -0.038965 5.195729 0.396779 0.399800 15 H -0.001941 0.396779 0.467841 -0.021970 16 H 0.002189 0.399800 -0.021970 0.472540 Mulliken atomic charges: 1 1 C -0.418567 2 H 0.208445 3 H 0.210166 4 C -0.210168 5 H 0.219557 6 C -0.453880 7 H 0.222945 8 H 0.224273 9 C -0.458715 10 H 0.218668 11 H 0.218329 12 C -0.203812 13 H 0.234535 14 C -0.421825 15 H 0.208482 16 H 0.201568 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000044 4 C 0.009388 6 C -0.006662 9 C -0.021718 12 C 0.030723 14 C -0.011775 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.2969 Z= -0.0522 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0481 YY= -37.4387 ZZ= -39.2183 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4630 ZZ= -0.3166 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7619 YYY= -0.4723 ZZZ= -0.0868 XYY= -0.1311 XXY= -4.9273 XXZ= 1.0508 XZZ= 4.0094 YZZ= 0.8153 YYZ= 0.1306 XYZ= -1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9149 YYYY= -212.8810 ZZZZ= -89.9879 XXXY= -11.2246 XXXZ= -30.2677 YYYX= 2.8063 YYYZ= 1.4244 ZZZX= -2.5737 ZZZY= -2.9701 XXYY= -148.5413 XXZZ= -145.8889 YYZZ= -50.9554 XXYZ= 1.3043 YYXZ= 0.0240 ZZXY= -3.3567 N-N= 2.176622609085D+02 E-N=-9.735414219452D+02 KE= 2.312811750551D+02 1|1|UNPC-CHWS-LAP03|FOpt|RHF|3-21G|C6H10|MR308|11-Feb-2011|0||# opt hf /3-21g geom=connectivity||gauche3_opt_1_mr308||0,1|C,-5.4486728491,-0. 5343269143,-0.5004300864|H,-4.7096676233,-1.2805898248,-0.7272403238|H ,-6.4728048567,-0.8131244832,-0.6607996509|C,-5.1153088331,0.658217396 6,-0.0534680491|H,-5.8844005952,1.3807224576,0.1632488672|C,-3.7024971 032,1.1243730506,0.2005246702|H,-3.513151977,2.0192627868,-0.386188606 8|H,-2.9947269912,0.3657348515,-0.1121246983|C,-3.4640614787,1.4587449 89,1.6985064737|H,-2.4998580458,1.9423737936,1.8090650696|H,-4.2240213 517,2.1656553664,2.0220337651|C,-3.516593994,0.2236230166,2.562851828| H,-4.4349476119,-0.33365228,2.5198045002|C,-2.5278588944,-0.1980220795 ,3.3226270427|H,-2.6104976992,-1.0896271384,3.9147221339|H,-1.59419892 57,0.3305461015,3.3866169948||Version=IA32W-G09RevB.01|State=1-A|HF=-2 31.6926612|RMSD=4.627e-009|RMSF=1.176e-005|Dipole=-0.01847,0.115135,-0 .0660051|Quadrupole=1.2144842,0.9955356,-2.2100198,0.3261723,0.2069858 ,-0.2149857|PG=C01 [X(C6H10)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 11 12:14:34 2011.