Entering Link 1 = C:\G09W\l1.exe PID= 5048. 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 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\lkr_gauche3. 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; --------------------- Gauche 3 optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.76054 1.07461 0.15031 C 0.76074 1.07464 -0.15051 H -0.89717 1.03677 1.228 H -1.21299 0.18101 -0.26669 H 1.20244 0.15233 0.21197 H 0.8973 1.0999 -1.22858 C -1.44563 2.30234 -0.3959 C -2.46698 2.29032 -1.22513 H -1.04203 3.24249 -0.06 H -2.91799 3.19689 -1.58103 H -2.89387 1.37257 -1.58603 C 1.46008 2.25919 0.46815 C 2.15396 3.15753 -0.197 H 1.36236 2.34468 1.53714 H 2.63021 3.98361 0.29566 H 2.27787 3.10326 -1.26305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 estimate D2E/DX2 ! ! R2 R(1,3) 1.087 estimate D2E/DX2 ! ! R3 R(1,4) 1.085 estimate D2E/DX2 ! ! R4 R(1,7) 1.5083 estimate D2E/DX2 ! ! R5 R(2,5) 1.085 estimate D2E/DX2 ! ! R6 R(2,6) 1.087 estimate D2E/DX2 ! ! R7 R(2,12) 1.5083 estimate D2E/DX2 ! ! R8 R(7,8) 1.3156 estimate D2E/DX2 ! ! R9 R(7,9) 1.0768 estimate D2E/DX2 ! ! R10 R(8,10) 1.0733 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 estimate D2E/DX2 ! ! R12 R(12,13) 1.3156 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.0733 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.3996 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.5454 estimate D2E/DX2 ! ! A3 A(2,1,7) 112.044 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.4558 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.2863 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.9873 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.5453 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.3996 estimate D2E/DX2 ! ! A9 A(1,2,12) 112.0424 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.4561 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.9876 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.2875 estimate D2E/DX2 ! ! A13 A(1,7,8) 124.989 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.3059 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.7052 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8365 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8626 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3006 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.9886 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.306 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7053 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8367 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8625 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3006 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 62.3287 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.301 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -60.0192 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -54.6434 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 62.3289 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -176.9913 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -176.9921 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -60.0198 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 60.66 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 123.95 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -56.0798 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -115.8861 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 64.0841 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 1.8532 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -178.1766 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -121.81 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 58.1637 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 116.0943 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -63.932 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -1.6462 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 178.3275 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 179.8593 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -0.338 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.1097 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.693 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.8634 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -0.3303 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.1092 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.697 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760539 1.074614 0.150313 2 6 0 0.760744 1.074637 -0.150513 3 1 0 -0.897169 1.036771 1.228003 4 1 0 -1.212989 0.181010 -0.266686 5 1 0 1.202439 0.152335 0.211970 6 1 0 0.897300 1.099902 -1.228577 7 6 0 -1.445628 2.302337 -0.395901 8 6 0 -2.466981 2.290316 -1.225125 9 1 0 -1.042033 3.242486 -0.060004 10 1 0 -2.917986 3.196885 -1.581026 11 1 0 -2.893871 1.372571 -1.586033 12 6 0 1.460083 2.259190 0.468154 13 6 0 2.153960 3.157534 -0.197003 14 1 0 1.362360 2.344681 1.537143 15 1 0 2.630208 3.983614 0.295662 16 1 0 2.277867 3.103264 -1.263046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550741 0.000000 3 H 1.086975 2.156482 0.000000 4 H 1.084955 2.169721 1.751047 0.000000 5 H 2.169720 1.084956 2.494575 2.462566 0.000000 6 H 2.156480 1.086972 3.042842 2.494577 1.751048 7 C 1.508311 2.536837 2.130617 2.137954 3.464719 8 C 2.506333 3.612600 3.170729 2.634439 4.483398 9 H 2.196165 2.820951 2.558344 3.073203 3.828924 10 H 3.486567 4.481446 4.079269 3.705402 5.427893 11 H 2.766728 3.937727 3.466754 2.446601 4.636977 12 C 2.536810 1.508307 2.761940 3.464699 2.137955 13 C 3.599096 2.506326 3.979656 4.494541 3.178659 14 H 2.836030 2.196164 2.629005 3.816765 2.566718 15 H 4.469963 3.486562 4.689939 5.435641 4.089526 16 H 3.917259 2.766717 4.533936 4.660298 3.469899 6 7 8 9 10 6 H 0.000000 7 C 2.761976 0.000000 8 C 3.568681 1.315644 0.000000 9 H 3.117249 1.076845 2.072345 0.000000 10 H 4.367833 2.091070 1.073284 2.415530 0.000000 11 H 3.817735 2.092436 1.074591 3.042147 1.824481 12 C 2.130627 3.031767 4.276681 2.739782 4.924012 13 C 2.622440 3.705126 4.812713 3.200055 5.257538 14 H 3.068381 3.409289 4.721963 3.022919 5.363822 15 H 3.693517 4.462890 5.582239 3.763126 5.909598 16 H 2.433232 3.906129 4.814137 3.533897 5.206416 11 12 13 14 15 11 H 0.000000 12 C 4.895171 0.000000 13 C 5.531374 1.315645 0.000000 14 H 5.367936 1.076845 2.072347 0.000000 15 H 6.393260 2.091072 1.073284 2.415536 0.000000 16 H 5.463195 2.092435 1.074591 3.042147 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 -0.722450 0.979711 -0.228776 2 6 0 0.677578 0.948830 0.437381 3 1 0 -0.615960 1.382896 -1.232577 4 1 0 -1.372651 1.649794 0.323812 5 1 0 1.062390 1.959842 0.520472 6 1 0 0.569251 0.557290 1.445582 7 6 0 -1.342799 -0.392926 -0.306463 8 6 0 -2.517238 -0.719158 0.188701 9 1 0 -0.751837 -1.137136 -0.812932 10 1 0 -2.911648 -1.713602 0.102319 11 1 0 -3.133333 -0.005745 0.704660 12 6 0 1.650446 0.088284 -0.329417 13 6 0 2.289848 -0.950463 0.163624 14 1 0 1.808998 0.374832 -1.355257 15 1 0 2.971076 -1.529876 -0.429796 16 1 0 2.161400 -1.263958 1.183413 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8981914 1.9477827 1.6664798 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 217.8421561708 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) = -231.692227257 A.U. after 12 cycles Convg = 0.2584D-08 -V/T = 2.0017 ********************************************************************** 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 -- -11.17326 -11.16854 -11.16837 -11.16782 -11.15883 Alpha occ. eigenvalues -- -11.15391 -1.10029 -1.04989 -0.97775 -0.86521 Alpha occ. eigenvalues -- -0.76850 -0.74576 -0.65345 -0.63460 -0.60188 Alpha occ. eigenvalues -- -0.59910 -0.55160 -0.52031 -0.50466 -0.47530 Alpha occ. eigenvalues -- -0.46455 -0.36843 -0.35406 Alpha virt. eigenvalues -- 0.18600 0.19493 0.29134 0.29805 0.30727 Alpha virt. eigenvalues -- 0.31056 0.33129 0.36102 0.36273 0.37580 Alpha virt. eigenvalues -- 0.38145 0.39097 0.43878 0.49969 0.53008 Alpha virt. eigenvalues -- 0.59928 0.60644 0.86148 0.88229 0.94323 Alpha virt. eigenvalues -- 0.95003 0.97026 1.01291 1.02897 1.03882 Alpha virt. eigenvalues -- 1.08645 1.10555 1.11921 1.12018 1.14293 Alpha virt. eigenvalues -- 1.17659 1.19459 1.29478 1.31650 1.34777 Alpha virt. eigenvalues -- 1.35159 1.38604 1.40003 1.40974 1.43429 Alpha virt. eigenvalues -- 1.44452 1.51759 1.59307 1.65043 1.65538 Alpha virt. eigenvalues -- 1.74214 1.76619 2.01445 2.09642 2.31233 Alpha virt. eigenvalues -- 2.49217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459834 0.250688 0.383303 0.394265 -0.043138 -0.043130 2 C 0.250688 5.450947 -0.049760 -0.036958 0.387434 0.387904 3 H 0.383303 -0.049760 0.517322 -0.023146 -0.000995 0.003343 4 H 0.394265 -0.036958 -0.023146 0.489785 -0.001715 -0.001278 5 H -0.043138 0.387434 -0.000995 -0.001715 0.499699 -0.022479 6 H -0.043130 0.387904 0.003343 -0.001278 -0.022479 0.497043 7 C 0.266336 -0.089218 -0.049901 -0.049819 0.003926 0.000105 8 C -0.078607 0.000874 0.000393 0.001858 -0.000027 0.000732 9 H -0.039782 -0.002039 0.000058 0.002132 0.000024 0.000290 10 H 0.002622 -0.000067 -0.000068 0.000053 0.000001 -0.000009 11 H -0.001779 0.000002 0.000084 0.002348 -0.000001 0.000035 12 C -0.089344 0.269569 -0.001231 0.003492 -0.047388 -0.051633 13 C 0.000797 -0.078062 0.000101 -0.000049 0.000609 0.001800 14 H -0.000177 -0.041257 0.002051 -0.000032 -0.000279 0.002348 15 H -0.000075 0.002622 0.000001 0.000001 -0.000062 0.000067 16 H 0.000006 -0.001766 0.000004 0.000000 0.000070 0.002353 7 8 9 10 11 12 1 C 0.266336 -0.078607 -0.039782 0.002622 -0.001779 -0.089344 2 C -0.089218 0.000874 -0.002039 -0.000067 0.000002 0.269569 3 H -0.049901 0.000393 0.000058 -0.000068 0.000084 -0.001231 4 H -0.049819 0.001858 0.002132 0.000053 0.002348 0.003492 5 H 0.003926 -0.000027 0.000024 0.000001 -0.000001 -0.047388 6 H 0.000105 0.000732 0.000290 -0.000009 0.000035 -0.051633 7 C 5.288350 0.545902 0.394978 -0.051701 -0.055293 -0.002177 8 C 0.545902 5.193647 -0.039205 0.397014 0.399855 0.000162 9 H 0.394978 -0.039205 0.442670 -0.001978 0.002222 0.004552 10 H -0.051701 0.397014 -0.001978 0.467089 -0.021907 0.000001 11 H -0.055293 0.399855 0.002222 -0.021907 0.473082 -0.000002 12 C -0.002177 0.000162 0.004552 0.000001 -0.000002 5.290605 13 C -0.000111 0.000050 0.001360 0.000000 0.000000 0.544575 14 H 0.000171 -0.000002 0.000108 0.000000 0.000000 0.397264 15 H 0.000003 0.000000 0.000041 0.000000 0.000000 -0.051866 16 H 0.000038 0.000002 0.000030 0.000000 0.000000 -0.054327 13 14 15 16 1 C 0.000797 -0.000177 -0.000075 0.000006 2 C -0.078062 -0.041257 0.002622 -0.001766 3 H 0.000101 0.002051 0.000001 0.000004 4 H -0.000049 -0.000032 0.000001 0.000000 5 H 0.000609 -0.000279 -0.000062 0.000070 6 H 0.001800 0.002348 0.000067 0.002353 7 C -0.000111 0.000171 0.000003 0.000038 8 C 0.000050 -0.000002 0.000000 0.000002 9 H 0.001360 0.000108 0.000041 0.000030 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544575 0.397264 -0.051866 -0.054327 13 C 5.192173 -0.041088 0.396064 0.399410 14 H -0.041088 0.461571 -0.002094 0.002302 15 H 0.396064 -0.002094 0.466539 -0.021435 16 H 0.399410 0.002302 -0.021435 0.464943 Mulliken atomic charges: 1 1 C -0.461819 2 C -0.450913 3 H 0.218441 4 H 0.219062 5 H 0.224321 6 H 0.222508 7 C -0.201590 8 C -0.422647 9 H 0.234539 10 H 0.208948 11 H 0.201354 12 C -0.212253 13 C -0.417630 14 H 0.219114 15 H 0.210195 16 H 0.208370 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024316 2 C -0.004083 7 C 0.032949 8 C -0.012346 12 C 0.006861 13 C 0.000935 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 769.7036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1568 Y= 0.2946 Z= -0.0568 Tot= 0.3385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1271 YY= -37.6566 ZZ= -38.8673 XY= -1.0218 XZ= -1.7940 YZ= 0.0852 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2434 YY= 1.2271 ZZ= 0.0163 XY= -1.0218 XZ= -1.7940 YZ= 0.0852 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1194 YYY= -0.1875 ZZZ= -0.1581 XYY= -0.2420 XXY= -5.6761 XXZ= 2.4194 XZZ= 4.3550 YZZ= 0.6653 YYZ= -0.1500 XYZ= -1.6009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -765.7865 YYYY= -216.1258 ZZZZ= -89.3231 XXXY= -12.3175 XXXZ= -25.9890 YYYX= 3.3939 YYYZ= 2.2551 ZZZX= -1.9580 ZZZY= -2.6097 XXYY= -147.8087 XXZZ= -143.1455 YYZZ= -51.7336 XXYZ= 1.6829 YYXZ= 0.0934 ZZXY= -4.2196 N-N= 2.178421561708D+02 E-N=-9.739044751703D+02 KE= 2.312878326775D+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 -0.000273446 -0.001086924 0.002197224 2 6 -0.000468786 0.002874029 -0.008914819 3 1 -0.000436544 -0.000011402 0.000577975 4 1 0.000414114 0.000333459 0.000130840 5 1 -0.000653861 -0.000449426 0.002131153 6 1 0.000363604 -0.000716087 0.001529468 7 6 0.000612953 0.002105775 0.001112837 8 6 0.000147440 -0.001168945 -0.000837430 9 1 -0.000525546 -0.001116426 -0.000709931 10 1 0.000008506 0.000095918 0.000075549 11 1 -0.000327284 -0.000105027 -0.000109549 12 6 0.000693838 -0.001690027 0.002485350 13 6 0.000431414 0.000590797 -0.000461479 14 1 0.000200452 0.000286665 0.000582229 15 1 0.000233296 -0.000046820 0.000150771 16 1 -0.000420150 0.000104441 0.000059813 ------------------------------------------------------------------- Cartesian Forces: Max 0.008914819 RMS 0.001609360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002124911 RMS 0.000729313 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03205 0.03205 0.03205 0.03205 0.04123 Eigenvalues --- 0.04123 0.05419 0.05419 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27588 0.31521 0.31521 Eigenvalues --- 0.35165 0.35165 0.35402 0.35402 0.36378 Eigenvalues --- 0.36378 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63029 0.63029 RFO step: Lambda=-1.01509949D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10221233 RMS(Int)= 0.00317932 Iteration 2 RMS(Cart)= 0.00570960 RMS(Int)= 0.00010365 Iteration 3 RMS(Cart)= 0.00001732 RMS(Int)= 0.00010333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93048 0.00085 0.00000 0.00305 0.00305 2.93353 R2 2.05409 0.00063 0.00000 0.00178 0.00178 2.05587 R3 2.05027 -0.00050 0.00000 -0.00140 -0.00140 2.04887 R4 2.85029 0.00005 0.00000 0.00017 0.00017 2.85047 R5 2.05027 0.00083 0.00000 0.00233 0.00233 2.05260 R6 2.05408 -0.00149 0.00000 -0.00422 -0.00422 2.04986 R7 2.85029 0.00109 0.00000 0.00345 0.00345 2.85374 R8 2.48621 0.00069 0.00000 0.00110 0.00110 2.48731 R9 2.03494 -0.00139 0.00000 -0.00382 -0.00382 2.03112 R10 2.02821 0.00005 0.00000 0.00014 0.00014 2.02835 R11 2.03068 0.00026 0.00000 0.00070 0.00070 2.03138 R12 2.48621 0.00070 0.00000 0.00111 0.00111 2.48731 R13 2.03494 0.00058 0.00000 0.00160 0.00160 2.03654 R14 2.02821 0.00014 0.00000 0.00037 0.00037 2.02858 R15 2.03068 -0.00011 0.00000 -0.00031 -0.00031 2.03037 A1 1.89193 0.00041 0.00000 0.00951 0.00946 1.90138 A2 1.91193 -0.00052 0.00000 -0.00925 -0.00928 1.90264 A3 1.95554 0.00037 0.00000 0.00179 0.00171 1.95725 A4 1.87546 0.00002 0.00000 -0.00054 -0.00048 1.87498 A5 1.90740 0.00021 0.00000 0.00889 0.00883 1.91623 A6 1.91964 -0.00048 0.00000 -0.01013 -0.01016 1.90948 A7 1.91193 -0.00155 0.00000 -0.02494 -0.02516 1.88677 A8 1.89193 0.00048 0.00000 0.01817 0.01790 1.90983 A9 1.95551 0.00114 0.00000 0.00411 0.00367 1.95918 A10 1.87546 0.00051 0.00000 0.00543 0.00575 1.88121 A11 1.91965 -0.00118 0.00000 -0.02397 -0.02421 1.89544 A12 1.90743 0.00061 0.00000 0.02210 0.02182 1.92925 A13 2.18147 -0.00165 0.00000 -0.00748 -0.00751 2.17396 A14 2.01247 0.00103 0.00000 0.00502 0.00498 2.01745 A15 2.08925 0.00062 0.00000 0.00247 0.00243 2.09168 A16 2.12645 -0.00028 0.00000 -0.00175 -0.00175 2.12470 A17 2.12690 0.00037 0.00000 0.00228 0.00228 2.12918 A18 2.02983 -0.00008 0.00000 -0.00052 -0.00052 2.02931 A19 2.18146 -0.00009 0.00000 -0.00042 -0.00042 2.18104 A20 2.01247 0.00039 0.00000 0.00236 0.00236 2.01483 A21 2.08925 -0.00030 0.00000 -0.00194 -0.00194 2.08731 A22 2.12645 0.00001 0.00000 0.00004 0.00003 2.12648 A23 2.12690 -0.00015 0.00000 -0.00091 -0.00091 2.12599 A24 2.02983 0.00014 0.00000 0.00088 0.00088 2.03071 D1 1.08784 -0.00047 0.00000 0.10379 0.10388 1.19172 D2 3.12939 -0.00044 0.00000 0.10680 0.10667 -3.04712 D3 -1.04753 0.00135 0.00000 0.14909 0.14906 -0.89847 D4 -0.95371 -0.00043 0.00000 0.10416 0.10428 -0.84942 D5 1.08785 -0.00040 0.00000 0.10717 0.10708 1.19493 D6 -3.08908 0.00139 0.00000 0.14946 0.14947 -2.93961 D7 -3.08909 0.00030 0.00000 0.12236 0.12247 -2.96662 D8 -1.04754 0.00033 0.00000 0.12537 0.12527 -0.92227 D9 1.05872 0.00212 0.00000 0.16766 0.16766 1.22638 D10 2.16334 -0.00077 0.00000 -0.03146 -0.03147 2.13187 D11 -0.97878 -0.00050 0.00000 -0.01627 -0.01627 -0.99505 D12 -2.02259 0.00012 0.00000 -0.01241 -0.01239 -2.03498 D13 1.11848 0.00039 0.00000 0.00278 0.00281 1.12129 D14 0.03234 -0.00002 0.00000 -0.01371 -0.01374 0.01861 D15 -3.10977 0.00026 0.00000 0.00148 0.00146 -3.10831 D16 -2.12599 -0.00106 0.00000 -0.00118 -0.00120 -2.12719 D17 1.01515 -0.00103 0.00000 0.00028 0.00026 1.01541 D18 2.02623 0.00098 0.00000 0.04477 0.04464 2.07087 D19 -1.11582 0.00101 0.00000 0.04623 0.04610 -1.06972 D20 -0.02873 0.00068 0.00000 0.03909 0.03924 0.01050 D21 3.11240 0.00071 0.00000 0.04055 0.04070 -3.13008 D22 3.13914 0.00010 0.00000 0.00654 0.00653 -3.13752 D23 -0.00590 0.00025 0.00000 0.01110 0.01110 0.00520 D24 -0.00191 -0.00019 0.00000 -0.00928 -0.00927 -0.01119 D25 3.13623 -0.00004 0.00000 -0.00471 -0.00470 3.13153 D26 3.13921 0.00022 0.00000 0.00694 0.00694 -3.13704 D27 -0.00577 0.00036 0.00000 0.01112 0.01112 0.00536 D28 -0.00191 0.00019 0.00000 0.00542 0.00542 0.00351 D29 3.13630 0.00033 0.00000 0.00960 0.00960 -3.13728 Item Value Threshold Converged? Maximum Force 0.002125 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.243722 0.001800 NO RMS Displacement 0.103755 0.001200 NO Predicted change in Energy=-5.888538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764141 1.137782 0.169133 2 6 0 0.744086 1.117006 -0.197789 3 1 0 -0.863757 1.165743 1.252120 4 1 0 -1.224248 0.218582 -0.175671 5 1 0 1.155070 0.162325 0.117624 6 1 0 0.854347 1.185647 -1.274725 7 6 0 -1.481333 2.316528 -0.440350 8 6 0 -2.518112 2.224574 -1.246006 9 1 0 -1.083683 3.282806 -0.188502 10 1 0 -2.992307 3.095138 -1.657538 11 1 0 -2.937931 1.275997 -1.527949 12 6 0 1.514054 2.222127 0.485112 13 6 0 2.212614 3.149398 -0.135087 14 1 0 1.467626 2.221775 1.561801 15 1 0 2.745454 3.911001 0.401941 16 1 0 2.280025 3.185717 -1.206783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552357 0.000000 3 H 1.087918 2.165588 0.000000 4 H 1.084213 2.163792 1.750902 0.000000 5 H 2.153495 1.086190 2.523805 2.397987 0.000000 6 H 2.169452 1.084739 3.055687 2.542379 1.753926 7 C 1.508402 2.539720 2.137793 2.130147 3.450006 8 C 2.502029 3.601028 3.177837 2.616048 4.427711 9 H 2.197985 2.833993 2.570159 3.067474 3.852678 10 H 3.483201 4.472639 4.088936 3.687348 5.380829 11 H 2.761260 3.918144 3.470323 2.425591 4.549817 12 C 2.542798 1.510132 2.712607 3.456751 2.122900 13 C 3.605582 2.508211 3.914497 4.517007 3.178815 14 H 2.845233 2.200042 2.578071 3.778595 2.534694 15 H 4.479085 3.488777 4.613638 5.452168 4.082001 16 H 3.918435 2.767082 4.473239 4.706062 3.487188 6 7 8 9 10 6 H 0.000000 7 C 2.725889 0.000000 8 C 3.528976 1.316225 0.000000 9 H 3.055145 1.074824 2.072621 0.000000 10 H 4.311548 2.090651 1.073359 2.415808 0.000000 11 H 3.801797 2.094578 1.074960 3.042966 1.824562 12 C 2.146282 3.136516 4.388068 2.885660 5.065608 13 C 2.645747 3.798961 4.946636 3.299428 5.423283 14 H 3.081485 3.565662 4.875439 3.270860 5.569372 15 H 3.716860 4.595381 5.767573 3.924989 6.150527 16 H 2.457123 3.935826 4.893613 3.515800 5.292340 11 12 13 14 15 11 H 0.000000 12 C 4.976721 0.000000 13 C 5.654893 1.316230 0.000000 14 H 5.463514 1.077690 2.072419 0.000000 15 H 6.555044 2.091784 1.073480 2.414872 0.000000 16 H 5.565721 2.092301 1.074428 3.042078 1.825008 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708718 0.934230 -0.260992 2 6 0 0.653387 0.884291 0.481967 3 1 0 -0.545320 1.295334 -1.274141 4 1 0 -1.356831 1.646552 0.237068 5 1 0 0.994555 1.904784 0.630314 6 1 0 0.514691 0.435836 1.459878 7 6 0 -1.383725 -0.414088 -0.301973 8 6 0 -2.583958 -0.663063 0.177508 9 1 0 -0.811299 -1.206473 -0.748852 10 1 0 -3.019978 -1.642586 0.127316 11 1 0 -3.182431 0.101030 0.639603 12 6 0 1.704539 0.133958 -0.300707 13 6 0 2.355561 -0.924572 0.133052 14 1 0 1.913819 0.521394 -1.284329 15 1 0 3.097764 -1.417584 -0.465641 16 1 0 2.172504 -1.342825 1.105652 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3300008 1.8578125 1.6221149 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 217.0089311979 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) = -231.692530576 A.U. after 11 cycles Convg = 0.5570D-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 -0.000834947 -0.000685359 -0.000910749 2 6 0.000403360 -0.000163852 0.001192258 3 1 0.000557746 0.000187211 -0.000549590 4 1 -0.000285631 -0.000293898 0.000267032 5 1 0.000281881 -0.000725096 -0.000100783 6 1 -0.000060292 0.000291450 0.000926334 7 6 0.000715136 0.000317295 0.000208303 8 6 -0.000000075 -0.000090594 -0.000101984 9 1 0.000172200 0.000461785 0.000378807 10 1 0.000043137 0.000027969 -0.000206213 11 1 -0.000036448 0.000101463 0.000215579 12 6 -0.000832109 0.000472385 -0.000810333 13 6 -0.000284917 0.000741706 -0.000107984 14 1 0.000010437 -0.000507530 -0.000360262 15 1 0.000054846 -0.000050631 -0.000018118 16 1 0.000095677 -0.000084306 -0.000022298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192258 RMS 0.000452905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001826410 RMS 0.000495922 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.03D-04 DEPred=-5.89D-04 R= 5.15D-01 SS= 1.41D+00 RLast= 4.00D-01 DXNew= 5.0454D-01 1.1999D+00 Trust test= 5.15D-01 RLast= 4.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00335 0.00617 0.00657 0.01715 0.01723 Eigenvalues --- 0.03179 0.03205 0.03205 0.03213 0.04056 Eigenvalues --- 0.04852 0.05404 0.05476 0.09226 0.09260 Eigenvalues --- 0.12768 0.12782 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16062 0.21705 0.21977 Eigenvalues --- 0.21999 0.23121 0.27646 0.31521 0.31612 Eigenvalues --- 0.34865 0.35227 0.35360 0.35443 0.36377 Eigenvalues --- 0.36510 0.36656 0.36665 0.36817 0.36820 Eigenvalues --- 0.62947 0.63036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.65025220D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72045 0.27955 Iteration 1 RMS(Cart)= 0.03725009 RMS(Int)= 0.00023667 Iteration 2 RMS(Cart)= 0.00048782 RMS(Int)= 0.00002459 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002459 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93353 -0.00049 -0.00085 -0.00016 -0.00101 2.93252 R2 2.05587 -0.00059 -0.00050 -0.00057 -0.00106 2.05480 R3 2.04887 0.00029 0.00039 0.00007 0.00046 2.04933 R4 2.85047 0.00001 -0.00005 0.00010 0.00005 2.85051 R5 2.05260 0.00071 -0.00065 0.00230 0.00165 2.05426 R6 2.04986 -0.00091 0.00118 -0.00340 -0.00222 2.04764 R7 2.85374 -0.00067 -0.00096 -0.00026 -0.00123 2.85251 R8 2.48731 0.00005 -0.00031 0.00046 0.00015 2.48745 R9 2.03112 0.00057 0.00107 -0.00027 0.00080 2.03192 R10 2.02835 0.00008 -0.00004 0.00021 0.00017 2.02853 R11 2.03138 -0.00013 -0.00020 0.00000 -0.00020 2.03118 R12 2.48731 0.00043 -0.00031 0.00089 0.00058 2.48790 R13 2.03654 -0.00036 -0.00045 -0.00013 -0.00058 2.03596 R14 2.02858 -0.00002 -0.00010 0.00010 0.00000 2.02858 R15 2.03037 0.00003 0.00009 -0.00006 0.00002 2.03040 A1 1.90138 -0.00001 -0.00264 -0.00176 -0.00442 1.89697 A2 1.90264 0.00085 0.00260 0.00326 0.00588 1.90853 A3 1.95725 -0.00183 -0.00048 -0.00590 -0.00638 1.95087 A4 1.87498 -0.00021 0.00013 0.00105 0.00118 1.87616 A5 1.91623 0.00040 -0.00247 -0.00010 -0.00259 1.91364 A6 1.90948 0.00086 0.00284 0.00373 0.00659 1.91607 A7 1.88677 0.00072 0.00703 -0.00200 0.00510 1.89187 A8 1.90983 0.00018 -0.00500 0.00221 -0.00276 1.90707 A9 1.95918 -0.00143 -0.00103 -0.00368 -0.00460 1.95458 A10 1.88121 -0.00020 -0.00161 0.00281 0.00113 1.88234 A11 1.89544 0.00087 0.00677 -0.00044 0.00640 1.90184 A12 1.92925 -0.00006 -0.00610 0.00126 -0.00479 1.92445 A13 2.17396 0.00002 0.00210 -0.00267 -0.00056 2.17340 A14 2.01745 -0.00015 -0.00139 0.00115 -0.00024 2.01722 A15 2.09168 0.00012 -0.00068 0.00144 0.00077 2.09245 A16 2.12470 0.00011 0.00049 -0.00016 0.00033 2.12503 A17 2.12918 -0.00010 -0.00064 0.00037 -0.00026 2.12892 A18 2.02931 0.00000 0.00015 -0.00021 -0.00007 2.02924 A19 2.18104 0.00037 0.00012 0.00107 0.00119 2.18223 A20 2.01483 -0.00061 -0.00066 -0.00165 -0.00231 2.01252 A21 2.08731 0.00023 0.00054 0.00058 0.00112 2.08843 A22 2.12648 0.00003 -0.00001 0.00013 0.00012 2.12661 A23 2.12599 -0.00003 0.00025 -0.00046 -0.00020 2.12579 A24 2.03071 0.00000 -0.00025 0.00032 0.00008 2.03079 D1 1.19172 0.00025 -0.02904 0.00186 -0.02722 1.16450 D2 -3.04712 0.00051 -0.02982 0.00530 -0.02451 -3.07163 D3 -0.89847 -0.00043 -0.04167 0.00597 -0.03570 -0.93418 D4 -0.84942 0.00004 -0.02915 -0.00024 -0.02943 -0.87885 D5 1.19493 0.00030 -0.02993 0.00319 -0.02672 1.16820 D6 -2.93961 -0.00064 -0.04178 0.00386 -0.03792 -2.97753 D7 -2.96662 -0.00045 -0.03424 -0.00335 -0.03760 -3.00422 D8 -0.92227 -0.00018 -0.03502 0.00009 -0.03490 -0.95717 D9 1.22638 -0.00112 -0.04687 0.00076 -0.04609 1.18028 D10 2.13187 0.00044 0.00880 -0.00789 0.00090 2.13277 D11 -0.99505 0.00045 0.00455 -0.00160 0.00294 -0.99210 D12 -2.03498 -0.00051 0.00346 -0.01413 -0.01066 -2.04565 D13 1.12129 -0.00050 -0.00079 -0.00784 -0.00862 1.11266 D14 0.01861 -0.00003 0.00384 -0.01070 -0.00685 0.01175 D15 -3.10831 -0.00002 -0.00041 -0.00441 -0.00481 -3.11312 D16 -2.12719 0.00071 0.00034 0.03354 0.03387 -2.09332 D17 1.01541 0.00066 -0.00007 0.03178 0.03171 1.04711 D18 2.07087 0.00012 -0.01248 0.03859 0.02615 2.09701 D19 -1.06972 0.00007 -0.01289 0.03683 0.02398 -1.04574 D20 0.01050 -0.00012 -0.01097 0.03471 0.02371 0.03421 D21 -3.13008 -0.00017 -0.01138 0.03295 0.02154 -3.10854 D22 -3.13752 0.00017 -0.00183 0.00640 0.00458 -3.13294 D23 0.00520 0.00018 -0.00310 0.00826 0.00516 0.01036 D24 -0.01119 0.00015 0.00259 -0.00014 0.00245 -0.00874 D25 3.13153 0.00016 0.00131 0.00171 0.00303 3.13456 D26 -3.13704 0.00003 -0.00194 0.00282 0.00088 -3.13616 D27 0.00536 -0.00014 -0.00311 0.00050 -0.00261 0.00275 D28 0.00351 0.00009 -0.00152 0.00464 0.00312 0.00664 D29 -3.13728 -0.00008 -0.00268 0.00233 -0.00036 -3.13764 Item Value Threshold Converged? Maximum Force 0.001826 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.106004 0.001800 NO RMS Displacement 0.037307 0.001200 NO Predicted change in Energy=-9.454530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763102 1.117936 0.169861 2 6 0 0.747796 1.094830 -0.183419 3 1 0 -0.867631 1.136415 1.252023 4 1 0 -1.229601 0.206392 -0.187231 5 1 0 1.163740 0.147627 0.150508 6 1 0 0.864253 1.147830 -1.259403 7 6 0 -1.459190 2.315502 -0.427339 8 6 0 -2.487230 2.249071 -1.246714 9 1 0 -1.051870 3.272685 -0.155222 10 1 0 -2.944356 3.131589 -1.652295 11 1 0 -2.916896 1.310383 -1.545989 12 6 0 1.500685 2.222425 0.480076 13 6 0 2.169449 3.161596 -0.155521 14 1 0 1.465829 2.228661 1.556879 15 1 0 2.691961 3.938700 0.369307 16 1 0 2.223930 3.190506 -1.228190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551823 0.000000 3 H 1.087355 2.161440 0.000000 4 H 1.084457 2.167817 1.751404 0.000000 5 H 2.157451 1.087065 2.513465 2.417768 0.000000 6 H 2.166097 1.083565 3.050707 2.533788 1.754408 7 C 1.508427 2.533836 2.135520 2.135113 3.451572 8 C 2.501753 3.595589 3.178804 2.622341 4.438230 9 H 2.198183 2.825357 2.564748 3.071606 3.842966 10 H 3.483234 4.465195 4.090058 3.693721 5.388004 11 H 2.760435 3.915740 3.472552 2.431457 4.569649 12 C 2.537885 1.509482 2.717396 3.458922 2.127659 13 C 3.589189 2.508664 3.912338 4.504195 3.192039 14 H 2.850555 2.197676 2.594412 3.794315 2.529790 15 H 4.464745 3.488965 4.615483 5.442288 4.093356 16 H 3.895184 2.768100 4.464134 4.681389 3.504842 6 7 8 9 10 6 H 0.000000 7 C 2.730234 0.000000 8 C 3.527795 1.316304 0.000000 9 H 3.066880 1.075247 2.073500 0.000000 10 H 4.312212 2.090989 1.073451 2.417156 0.000000 11 H 3.795476 2.094409 1.074855 3.043548 1.824512 12 C 2.141398 3.097245 4.345800 2.832347 5.013180 13 C 2.641466 3.735877 4.869092 3.223234 5.328436 14 H 3.075960 3.535590 4.846362 3.218708 5.528455 15 H 3.712434 4.527855 5.682463 3.838616 6.042051 16 H 2.454021 3.869414 4.804339 3.448026 5.185993 11 12 13 14 15 11 H 0.000000 12 C 4.944874 0.000000 13 C 5.588496 1.316538 0.000000 14 H 5.447871 1.077385 2.073105 0.000000 15 H 6.483493 2.092130 1.073478 2.416187 0.000000 16 H 5.483060 2.092472 1.074441 3.042445 1.825060 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709182 0.952879 -0.255824 2 6 0 0.658292 0.909352 0.476483 3 1 0 -0.551480 1.321029 -1.266732 4 1 0 -1.364532 1.654674 0.248207 5 1 0 1.010791 1.929509 0.605851 6 1 0 0.523095 0.477298 1.460944 7 6 0 -1.360027 -0.406944 -0.307146 8 6 0 -2.552003 -0.682364 0.178645 9 1 0 -0.775612 -1.184308 -0.765752 10 1 0 -2.969730 -1.669728 0.124673 11 1 0 -3.161869 0.067065 0.649531 12 6 0 1.690609 0.128307 -0.299937 13 6 0 2.309639 -0.948372 0.136909 14 1 0 1.912459 0.508804 -1.283178 15 1 0 3.040560 -1.462165 -0.458175 16 1 0 2.112356 -1.359330 1.109851 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1141463 1.9061134 1.6469720 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 217.4824613896 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) = -231.692639726 A.U. after 10 cycles Convg = 0.4335D-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 -0.000373144 0.000237007 0.000153618 2 6 0.000367826 -0.000284695 0.000298568 3 1 0.000165650 -0.000057911 -0.000023966 4 1 -0.000044281 0.000127876 0.000006268 5 1 0.000018147 0.000112141 -0.000055408 6 1 0.000032323 -0.000027419 -0.000063026 7 6 -0.000097916 -0.000058004 -0.000326446 8 6 -0.000020687 0.000078736 -0.000007357 9 1 -0.000034238 -0.000079616 0.000143959 10 1 -0.000025194 0.000002692 -0.000048090 11 1 0.000032406 0.000035567 0.000026379 12 6 0.000047554 0.000066736 -0.000096977 13 6 -0.000214423 0.000083084 0.000062254 14 1 0.000187782 -0.000190085 -0.000058335 15 1 -0.000139240 0.000054014 0.000004645 16 1 0.000097436 -0.000100123 -0.000016085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373144 RMS 0.000140397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000373971 RMS 0.000101983 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.09D-04 DEPred=-9.45D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7307D-01 Trust test= 1.15D+00 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00340 0.00446 0.00660 0.01719 0.01728 Eigenvalues --- 0.03184 0.03204 0.03205 0.03239 0.04111 Eigenvalues --- 0.04832 0.05412 0.05533 0.09180 0.09196 Eigenvalues --- 0.12691 0.12804 0.15973 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.21914 0.21990 Eigenvalues --- 0.22002 0.23077 0.28098 0.31502 0.31587 Eigenvalues --- 0.35065 0.35215 0.35370 0.35732 0.36374 Eigenvalues --- 0.36654 0.36655 0.36746 0.36816 0.36823 Eigenvalues --- 0.62993 0.63147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.09856198D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23555 -0.20515 -0.03040 Iteration 1 RMS(Cart)= 0.01711366 RMS(Int)= 0.00011439 Iteration 2 RMS(Cart)= 0.00017369 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93252 0.00037 -0.00015 0.00188 0.00174 2.93426 R2 2.05480 -0.00004 -0.00020 -0.00001 -0.00021 2.05460 R3 2.04933 -0.00009 0.00007 -0.00040 -0.00033 2.04900 R4 2.85051 0.00013 0.00002 0.00054 0.00056 2.85107 R5 2.05426 -0.00011 0.00046 -0.00051 -0.00005 2.05421 R6 2.04764 0.00006 -0.00065 0.00037 -0.00028 2.04736 R7 2.85251 -0.00012 -0.00018 -0.00030 -0.00049 2.85202 R8 2.48745 0.00002 0.00007 0.00005 0.00012 2.48757 R9 2.03192 -0.00005 0.00007 -0.00032 -0.00024 2.03168 R10 2.02853 0.00003 0.00005 0.00009 0.00014 2.02867 R11 2.03118 -0.00005 -0.00003 -0.00015 -0.00017 2.03101 R12 2.48790 -0.00013 0.00017 -0.00030 -0.00013 2.48777 R13 2.03596 -0.00007 -0.00009 -0.00014 -0.00023 2.03573 R14 2.02858 -0.00003 0.00001 -0.00008 -0.00007 2.02851 R15 2.03040 0.00002 0.00000 0.00006 0.00005 2.03045 A1 1.89697 -0.00012 -0.00075 -0.00046 -0.00122 1.89575 A2 1.90853 0.00006 0.00110 -0.00047 0.00063 1.90916 A3 1.95087 0.00002 -0.00145 0.00071 -0.00074 1.95012 A4 1.87616 0.00002 0.00026 0.00014 0.00041 1.87657 A5 1.91364 0.00012 -0.00034 0.00199 0.00164 1.91528 A6 1.91607 -0.00009 0.00124 -0.00192 -0.00068 1.91539 A7 1.89187 0.00024 0.00044 0.00221 0.00264 1.89451 A8 1.90707 -0.00003 -0.00010 -0.00102 -0.00114 1.90594 A9 1.95458 -0.00026 -0.00097 -0.00105 -0.00203 1.95255 A10 1.88234 -0.00006 0.00044 -0.00017 0.00028 1.88262 A11 1.90184 0.00004 0.00077 0.00011 0.00088 1.90272 A12 1.92445 0.00008 -0.00047 -0.00001 -0.00049 1.92396 A13 2.17340 0.00018 -0.00036 0.00097 0.00061 2.17401 A14 2.01722 -0.00019 0.00010 -0.00115 -0.00106 2.01616 A15 2.09245 0.00000 0.00026 0.00022 0.00047 2.09292 A16 2.12503 0.00007 0.00002 0.00046 0.00048 2.12551 A17 2.12892 -0.00005 0.00001 -0.00035 -0.00034 2.12858 A18 2.02924 -0.00001 -0.00003 -0.00011 -0.00014 2.02910 A19 2.18223 0.00002 0.00027 0.00000 0.00026 2.18250 A20 2.01252 -0.00006 -0.00047 -0.00021 -0.00068 2.01184 A21 2.08843 0.00004 0.00020 0.00021 0.00041 2.08884 A22 2.12661 -0.00001 0.00003 -0.00012 -0.00009 2.12652 A23 2.12579 -0.00002 -0.00008 -0.00017 -0.00024 2.12554 A24 2.03079 0.00004 0.00004 0.00029 0.00033 2.03112 D1 1.16450 -0.00004 -0.00325 0.00173 -0.00152 1.16298 D2 -3.07163 0.00001 -0.00253 0.00221 -0.00033 -3.07196 D3 -0.93418 -0.00009 -0.00388 0.00078 -0.00310 -0.93727 D4 -0.87885 -0.00002 -0.00376 0.00209 -0.00167 -0.88053 D5 1.16820 0.00002 -0.00304 0.00256 -0.00048 1.16772 D6 -2.97753 -0.00007 -0.00439 0.00113 -0.00325 -2.98078 D7 -3.00422 0.00004 -0.00514 0.00437 -0.00076 -3.00498 D8 -0.95717 0.00009 -0.00441 0.00485 0.00044 -0.95673 D9 1.18028 -0.00001 -0.00576 0.00342 -0.00234 1.17795 D10 2.13277 0.00000 -0.00074 -0.00780 -0.00855 2.12423 D11 -0.99210 -0.00003 0.00020 -0.01031 -0.01011 -1.00221 D12 -2.04565 -0.00006 -0.00289 -0.00657 -0.00946 -2.05510 D13 1.11266 -0.00010 -0.00195 -0.00908 -0.01102 1.10164 D14 0.01175 -0.00002 -0.00203 -0.00635 -0.00838 0.00337 D15 -3.11312 -0.00006 -0.00109 -0.00886 -0.00995 -3.12307 D16 -2.09332 0.00024 0.00794 0.02281 0.03075 -2.06257 D17 1.04711 0.00020 0.00748 0.01985 0.02732 1.07444 D18 2.09701 0.00008 0.00752 0.02063 0.02815 2.12516 D19 -1.04574 0.00004 0.00705 0.01767 0.02472 -1.02102 D20 0.03421 0.00008 0.00678 0.02078 0.02756 0.06177 D21 -3.10854 0.00004 0.00631 0.01782 0.02414 -3.08440 D22 -3.13294 0.00000 0.00128 -0.00092 0.00035 -3.13258 D23 0.01036 -0.00002 0.00155 -0.00158 -0.00003 0.01033 D24 -0.00874 0.00004 0.00030 0.00168 0.00197 -0.00677 D25 3.13456 0.00002 0.00057 0.00102 0.00159 3.13615 D26 -3.13616 -0.00015 0.00042 -0.00659 -0.00617 3.14085 D27 0.00275 -0.00014 -0.00028 -0.00589 -0.00616 -0.00341 D28 0.00664 -0.00010 0.00090 -0.00351 -0.00260 0.00403 D29 -3.13764 -0.00010 0.00021 -0.00280 -0.00260 -3.14023 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.074968 0.001800 NO RMS Displacement 0.017110 0.001200 NO Predicted change in Energy=-1.335285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762828 1.117781 0.174942 2 6 0 0.748742 1.085865 -0.178817 3 1 0 -0.865686 1.139086 1.257102 4 1 0 -1.234807 0.208412 -0.179955 5 1 0 1.162626 0.138606 0.157424 6 1 0 0.863988 1.135673 -1.254936 7 6 0 -1.452047 2.317771 -0.426096 8 6 0 -2.474584 2.255319 -1.252740 9 1 0 -1.044572 3.273159 -0.148469 10 1 0 -2.926531 3.139411 -1.660881 11 1 0 -2.904519 1.318143 -1.556014 12 6 0 1.504288 2.214160 0.479859 13 6 0 2.149138 3.167048 -0.159884 14 1 0 1.490023 2.210015 1.557019 15 1 0 2.670276 3.947066 0.361898 16 1 0 2.184258 3.204635 -1.233121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552742 0.000000 3 H 1.087246 2.161266 0.000000 4 H 1.084282 2.168961 1.751439 0.000000 5 H 2.160200 1.087041 2.514816 2.422062 0.000000 6 H 2.165965 1.083418 3.049938 2.533839 1.754448 7 C 1.508723 2.534207 2.136883 2.134753 3.453370 8 C 2.502474 3.593155 3.183368 2.622545 4.438280 9 H 2.197642 2.828631 2.561620 3.070807 3.845870 10 H 3.484085 4.463317 4.094266 3.694026 5.388160 11 H 2.761013 3.911129 3.478868 2.431661 4.568242 12 C 2.536699 1.509224 2.716002 3.458472 2.128056 13 C 3.576472 2.508543 3.899954 4.494999 3.200836 14 H 2.859799 2.196893 2.605034 3.801078 2.521268 15 H 4.452641 3.488716 4.603169 5.433306 4.101121 16 H 3.875941 2.767932 4.446331 4.666532 3.518221 6 7 8 9 10 6 H 0.000000 7 C 2.729166 0.000000 8 C 3.521318 1.316368 0.000000 9 H 3.071762 1.075118 2.073728 0.000000 10 H 4.306715 2.091385 1.073524 2.418068 0.000000 11 H 3.784915 2.094193 1.074764 3.043464 1.824417 12 C 2.140709 3.093769 4.339933 2.830718 5.007097 13 C 2.641445 3.709538 4.837808 3.195493 5.293031 14 H 3.074610 3.549666 4.859517 3.234677 5.542979 15 H 3.712245 4.502120 5.651429 3.809819 6.005680 16 H 2.454423 3.828907 4.754619 3.406833 5.129074 11 12 13 14 15 11 H 0.000000 12 C 4.938138 0.000000 13 C 5.559413 1.316471 0.000000 14 H 5.458792 1.077263 2.073187 0.000000 15 H 6.455072 2.091986 1.073439 2.416332 0.000000 16 H 5.436797 2.092295 1.074468 3.042386 1.825240 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705084 0.957125 -0.259126 2 6 0 0.660373 0.915927 0.479005 3 1 0 -0.542654 1.325007 -1.269266 4 1 0 -1.363841 1.657907 0.241485 5 1 0 1.014000 1.935572 0.609121 6 1 0 0.520682 0.484460 1.462934 7 6 0 -1.353545 -0.404153 -0.310761 8 6 0 -2.543023 -0.683750 0.178925 9 1 0 -0.769240 -1.178200 -0.774786 10 1 0 -2.958776 -1.672014 0.124731 11 1 0 -3.152662 0.063203 0.653813 12 6 0 1.693383 0.131866 -0.292937 13 6 0 2.286525 -0.962863 0.134669 14 1 0 1.936492 0.524992 -1.265997 15 1 0 3.015396 -1.480912 -0.459168 16 1 0 2.068826 -1.384931 1.098488 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0396093 1.9232348 1.6554692 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 217.6154700755 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) = -231.692657010 A.U. after 10 cycles Convg = 0.4094D-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 -0.000076498 0.000127724 0.000018033 2 6 0.000247011 -0.000117343 0.000009034 3 1 -0.000048781 0.000063602 -0.000024290 4 1 0.000028934 -0.000059107 -0.000017221 5 1 -0.000227905 0.000119356 -0.000028050 6 1 0.000031378 -0.000069976 -0.000183412 7 6 -0.000107155 -0.000035104 0.000085421 8 6 0.000111800 -0.000004192 0.000023787 9 1 -0.000033043 0.000000079 -0.000008652 10 1 0.000024641 -0.000017801 0.000030052 11 1 -0.000007033 -0.000028313 -0.000021832 12 6 0.000021975 0.000013446 0.000082301 13 6 -0.000091771 0.000029785 0.000012548 14 1 0.000103802 -0.000012210 0.000021339 15 1 -0.000006077 0.000011409 -0.000000089 16 1 0.000028722 -0.000021353 0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247011 RMS 0.000076735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000199458 RMS 0.000064408 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.73D-05 DEPred=-1.34D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 7.17D-02 DXNew= 8.4853D-01 2.1523D-01 Trust test= 1.29D+00 RLast= 7.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00262 0.00339 0.00665 0.01720 0.01753 Eigenvalues --- 0.03179 0.03204 0.03209 0.03272 0.04244 Eigenvalues --- 0.04761 0.05426 0.05596 0.09167 0.09341 Eigenvalues --- 0.12759 0.13300 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.16188 0.21851 0.21999 Eigenvalues --- 0.22363 0.24107 0.27946 0.31563 0.31871 Eigenvalues --- 0.35154 0.35265 0.35487 0.36170 0.36387 Eigenvalues --- 0.36655 0.36666 0.36808 0.36825 0.37387 Eigenvalues --- 0.63141 0.63227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.51408253D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35408 -0.28397 -0.01779 -0.05233 Iteration 1 RMS(Cart)= 0.01007080 RMS(Int)= 0.00005230 Iteration 2 RMS(Cart)= 0.00007450 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93426 0.00012 0.00070 0.00021 0.00092 2.93517 R2 2.05460 -0.00002 -0.00005 -0.00015 -0.00020 2.05439 R3 2.04900 0.00004 -0.00016 0.00028 0.00012 2.04911 R4 2.85107 -0.00011 0.00021 -0.00053 -0.00032 2.85075 R5 2.05421 -0.00020 0.00022 -0.00076 -0.00054 2.05367 R6 2.04736 0.00018 -0.00047 0.00079 0.00032 2.04768 R7 2.85202 0.00010 -0.00008 0.00030 0.00022 2.85224 R8 2.48757 -0.00012 0.00011 -0.00030 -0.00019 2.48738 R9 2.03168 -0.00001 -0.00023 0.00015 -0.00008 2.03160 R10 2.02867 -0.00004 0.00007 -0.00015 -0.00008 2.02859 R11 2.03101 0.00003 -0.00004 0.00011 0.00008 2.03108 R12 2.48777 -0.00003 0.00005 -0.00005 0.00000 2.48777 R13 2.03573 0.00002 -0.00004 0.00003 -0.00001 2.03572 R14 2.02851 0.00001 -0.00001 0.00002 0.00001 2.02851 R15 2.03045 0.00000 0.00000 0.00000 0.00001 2.03046 A1 1.89575 0.00004 -0.00025 0.00065 0.00040 1.89615 A2 1.90916 -0.00013 0.00015 -0.00089 -0.00075 1.90841 A3 1.95012 0.00018 -0.00062 0.00089 0.00027 1.95039 A4 1.87657 0.00003 0.00020 0.00009 0.00029 1.87686 A5 1.91528 -0.00011 0.00086 -0.00121 -0.00035 1.91493 A6 1.91539 -0.00002 -0.00031 0.00045 0.00014 1.91553 A7 1.89451 -0.00013 -0.00002 -0.00126 -0.00130 1.89321 A8 1.90594 -0.00001 0.00034 -0.00040 -0.00007 1.90587 A9 1.95255 0.00004 -0.00085 0.00028 -0.00058 1.95197 A10 1.88262 0.00001 0.00048 -0.00037 0.00012 1.88274 A11 1.90272 0.00005 -0.00051 0.00141 0.00089 1.90361 A12 1.92396 0.00003 0.00063 0.00030 0.00093 1.92489 A13 2.17401 -0.00008 -0.00022 -0.00031 -0.00052 2.17348 A14 2.01616 0.00007 -0.00013 0.00042 0.00029 2.01645 A15 2.09292 0.00001 0.00035 -0.00013 0.00021 2.09314 A16 2.12551 -0.00003 0.00010 -0.00025 -0.00015 2.12536 A17 2.12858 0.00002 -0.00002 0.00011 0.00009 2.12867 A18 2.02910 0.00001 -0.00008 0.00014 0.00006 2.02915 A19 2.18250 -0.00004 0.00015 -0.00020 -0.00004 2.18245 A20 2.01184 0.00007 -0.00028 0.00044 0.00016 2.01200 A21 2.08884 -0.00003 0.00012 -0.00024 -0.00012 2.08872 A22 2.12652 0.00001 -0.00002 0.00006 0.00004 2.12656 A23 2.12554 0.00000 -0.00015 0.00002 -0.00013 2.12542 A24 2.03112 0.00000 0.00017 -0.00008 0.00009 2.03121 D1 1.16298 0.00003 0.00299 0.00008 0.00307 1.16605 D2 -3.07196 -0.00004 0.00375 -0.00130 0.00244 -3.06951 D3 -0.93727 0.00003 0.00420 -0.00101 0.00318 -0.93409 D4 -0.88053 0.00004 0.00280 0.00010 0.00291 -0.87762 D5 1.16772 -0.00003 0.00356 -0.00128 0.00228 1.17000 D6 -2.98078 0.00004 0.00401 -0.00099 0.00302 -2.97776 D7 -3.00498 0.00004 0.00350 -0.00044 0.00307 -3.00191 D8 -0.95673 -0.00003 0.00426 -0.00182 0.00244 -0.95429 D9 1.17795 0.00003 0.00471 -0.00153 0.00318 1.18113 D10 2.12423 -0.00009 -0.00461 -0.00488 -0.00949 2.11474 D11 -1.00221 -0.00007 -0.00423 -0.00391 -0.00814 -1.01035 D12 -2.05510 0.00001 -0.00474 -0.00431 -0.00905 -2.06415 D13 1.10164 0.00002 -0.00436 -0.00334 -0.00770 1.09394 D14 0.00337 -0.00003 -0.00417 -0.00465 -0.00882 -0.00545 D15 -3.12307 -0.00001 -0.00378 -0.00368 -0.00747 -3.13054 D16 -2.06257 -0.00001 0.01320 0.00392 0.01712 -2.04545 D17 1.07444 -0.00001 0.01191 0.00449 0.01640 1.09084 D18 2.12516 0.00009 0.01414 0.00439 0.01852 2.14368 D19 -1.02102 0.00010 0.01285 0.00496 0.01780 -1.00322 D20 0.06177 0.00003 0.01348 0.00381 0.01729 0.07907 D21 -3.08440 0.00004 0.01219 0.00438 0.01657 -3.06783 D22 -3.13258 0.00000 0.00079 0.00028 0.00106 -3.13152 D23 0.01033 0.00000 0.00093 -0.00005 0.00089 0.01122 D24 -0.00677 -0.00001 0.00038 -0.00073 -0.00034 -0.00711 D25 3.13615 -0.00002 0.00053 -0.00105 -0.00052 3.13563 D26 3.14085 -0.00001 -0.00176 0.00035 -0.00141 3.13944 D27 -0.00341 -0.00003 -0.00178 -0.00082 -0.00261 -0.00602 D28 0.00403 -0.00001 -0.00042 -0.00024 -0.00066 0.00337 D29 -3.14023 -0.00003 -0.00044 -0.00141 -0.00186 3.14110 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.043269 0.001800 NO RMS Displacement 0.010068 0.001200 NO Predicted change in Energy=-3.624641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763090 1.120019 0.178701 2 6 0 0.748228 1.082706 -0.177724 3 1 0 -0.864394 1.145175 1.260817 4 1 0 -1.237580 0.210572 -0.172820 5 1 0 1.157995 0.133981 0.158502 6 1 0 0.861743 1.131157 -1.254258 7 6 0 -1.450294 2.319694 -0.424838 8 6 0 -2.467984 2.256224 -1.257207 9 1 0 -1.044971 3.275330 -0.145087 10 1 0 -2.918329 3.139914 -1.667869 11 1 0 -2.895273 1.318627 -1.563049 12 6 0 1.508171 2.208832 0.479874 13 6 0 2.139727 3.169959 -0.160806 14 1 0 1.508693 2.196025 1.557053 15 1 0 2.663760 3.948600 0.360144 16 1 0 2.161361 3.215331 -1.234100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553227 0.000000 3 H 1.087139 2.161909 0.000000 4 H 1.084344 2.168888 1.751590 0.000000 5 H 2.159455 1.086755 2.515485 2.419590 0.000000 6 H 2.166466 1.083585 3.050466 2.534588 1.754427 7 C 1.508552 2.534700 2.136401 2.134750 3.452651 8 C 2.501890 3.589769 3.185337 2.621923 4.433493 9 H 2.197649 2.832707 2.558659 3.070930 3.848805 10 H 3.483511 4.460524 4.095710 3.693391 5.384021 11 H 2.760316 3.905110 3.482640 2.430735 4.560275 12 C 2.536700 1.509340 2.714830 3.458063 2.128594 13 C 3.569855 2.508621 3.891723 4.490470 3.206699 14 H 2.866817 2.197097 2.612198 3.804799 2.516140 15 H 4.447144 3.488827 4.595463 5.429306 4.106009 16 H 3.865068 2.767845 4.434564 4.659152 3.527153 6 7 8 9 10 6 H 0.000000 7 C 2.728749 0.000000 8 C 3.514664 1.316267 0.000000 9 H 3.076247 1.075075 2.073730 0.000000 10 H 4.300596 2.091175 1.073482 2.417990 0.000000 11 H 3.774343 2.094189 1.074804 3.043505 1.824446 12 C 2.141603 3.095692 4.339297 2.836640 5.007356 13 C 2.643028 3.698772 4.823692 3.186480 5.277886 14 H 3.075054 3.563536 4.872128 3.253210 5.557839 15 H 3.713697 4.493882 5.640458 3.803057 5.993875 16 H 2.456257 3.808034 4.727711 3.386756 5.098735 11 12 13 14 15 11 H 0.000000 12 C 4.935212 0.000000 13 C 5.544813 1.316472 0.000000 14 H 5.468069 1.077256 2.073111 0.000000 15 H 6.443469 2.092012 1.073444 2.416255 0.000000 16 H 5.410661 2.092225 1.074471 3.042285 1.825296 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702743 0.957803 -0.262234 2 6 0 0.660164 0.917267 0.481644 3 1 0 -0.536591 1.324001 -1.272265 4 1 0 -1.362768 1.659660 0.235326 5 1 0 1.010865 1.937369 0.613689 6 1 0 0.516740 0.485013 1.464875 7 6 0 -1.351700 -0.403023 -0.314562 8 6 0 -2.539003 -0.682963 0.179912 9 1 0 -0.769410 -1.176444 -0.782051 10 1 0 -2.955155 -1.671029 0.126014 11 1 0 -3.146332 0.063394 0.658771 12 6 0 1.696731 0.135175 -0.287751 13 6 0 2.275927 -0.969731 0.132742 14 1 0 1.954655 0.538575 -1.252751 15 1 0 3.007221 -1.486464 -0.459270 16 1 0 2.044512 -1.401240 1.089160 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0111493 1.9300837 1.6591685 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 217.6664674691 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) = -231.692660859 A.U. after 9 cycles Convg = 0.9625D-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 -0.000011537 0.000090647 -0.000034597 2 6 0.000025008 0.000012552 0.000050653 3 1 0.000009042 -0.000011012 0.000029005 4 1 0.000004276 -0.000005231 -0.000002551 5 1 -0.000018467 0.000036916 -0.000001480 6 1 -0.000002600 0.000008758 -0.000033566 7 6 0.000036609 -0.000082825 0.000025284 8 6 -0.000015603 0.000022967 -0.000056537 9 1 -0.000038019 0.000003898 0.000009861 10 1 -0.000016803 0.000001410 0.000010352 11 1 -0.000001587 0.000000390 0.000002003 12 6 0.000041159 -0.000092575 0.000018675 13 6 0.000021906 -0.000047391 -0.000020017 14 1 -0.000008196 0.000028951 0.000003982 15 1 -0.000014424 0.000014858 -0.000002453 16 1 -0.000010765 0.000017686 0.000001386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092575 RMS 0.000031357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000116675 RMS 0.000029530 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.85D-06 DEPred=-3.62D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 4.82D-02 DXNew= 8.4853D-01 1.4458D-01 Trust test= 1.06D+00 RLast= 4.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00245 0.00342 0.00675 0.01719 0.01773 Eigenvalues --- 0.03190 0.03208 0.03249 0.03274 0.04270 Eigenvalues --- 0.04819 0.05440 0.05551 0.09162 0.09350 Eigenvalues --- 0.12752 0.13370 0.15998 0.16000 0.16000 Eigenvalues --- 0.16016 0.16040 0.16140 0.21969 0.22060 Eigenvalues --- 0.22387 0.23959 0.27815 0.31610 0.31852 Eigenvalues --- 0.35216 0.35266 0.35540 0.36107 0.36392 Eigenvalues --- 0.36655 0.36676 0.36727 0.36825 0.36863 Eigenvalues --- 0.63227 0.63326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.40708949D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04871 -0.00595 -0.09438 0.04439 0.00723 Iteration 1 RMS(Cart)= 0.00136739 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93517 0.00003 0.00015 -0.00004 0.00011 2.93528 R2 2.05439 0.00003 0.00002 0.00002 0.00005 2.05444 R3 2.04911 0.00000 -0.00002 0.00006 0.00004 2.04915 R4 2.85075 -0.00002 0.00000 -0.00011 -0.00011 2.85064 R5 2.05367 -0.00004 -0.00013 0.00001 -0.00012 2.05355 R6 2.04768 0.00003 0.00015 -0.00007 0.00008 2.04776 R7 2.85224 -0.00004 0.00003 -0.00017 -0.00015 2.85209 R8 2.48738 0.00005 -0.00002 0.00009 0.00007 2.48746 R9 2.03160 -0.00001 -0.00003 0.00002 0.00000 2.03159 R10 2.02859 0.00000 -0.00001 0.00002 0.00001 2.02859 R11 2.03108 0.00000 0.00000 0.00000 0.00000 2.03109 R12 2.48777 0.00000 -0.00004 0.00005 0.00001 2.48778 R13 2.03572 0.00000 0.00001 -0.00001 0.00000 2.03572 R14 2.02851 0.00000 -0.00001 0.00001 0.00001 2.02852 R15 2.03046 0.00000 0.00000 -0.00001 0.00000 2.03045 A1 1.89615 -0.00003 0.00013 -0.00014 -0.00001 1.89613 A2 1.90841 -0.00005 -0.00025 -0.00014 -0.00039 1.90802 A3 1.95039 0.00012 0.00030 0.00020 0.00050 1.95089 A4 1.87686 0.00002 -0.00003 -0.00006 -0.00008 1.87678 A5 1.91493 -0.00002 0.00012 -0.00002 0.00010 1.91503 A6 1.91553 -0.00004 -0.00029 0.00015 -0.00014 1.91540 A7 1.89321 -0.00004 -0.00003 -0.00023 -0.00027 1.89295 A8 1.90587 -0.00003 -0.00004 -0.00007 -0.00011 1.90576 A9 1.95197 0.00011 0.00010 0.00034 0.00044 1.95240 A10 1.88274 0.00002 -0.00008 0.00012 0.00004 1.88278 A11 1.90361 -0.00004 -0.00007 0.00002 -0.00006 1.90355 A12 1.92489 -0.00003 0.00011 -0.00017 -0.00006 1.92484 A13 2.17348 0.00002 0.00008 -0.00002 0.00007 2.17355 A14 2.01645 0.00001 -0.00006 0.00018 0.00012 2.01657 A15 2.09314 -0.00003 -0.00003 -0.00015 -0.00018 2.09296 A16 2.12536 0.00001 0.00001 0.00002 0.00003 2.12540 A17 2.12867 0.00000 -0.00001 0.00000 -0.00002 2.12865 A18 2.02915 0.00000 0.00000 -0.00002 -0.00002 2.02914 A19 2.18245 -0.00005 -0.00005 -0.00017 -0.00022 2.18224 A20 2.01200 0.00004 0.00008 0.00014 0.00022 2.01222 A21 2.08872 0.00000 -0.00003 0.00003 0.00000 2.08871 A22 2.12656 0.00000 -0.00001 0.00002 0.00001 2.12656 A23 2.12542 0.00001 0.00000 0.00005 0.00005 2.12547 A24 2.03121 -0.00001 0.00001 -0.00007 -0.00006 2.03115 D1 1.16605 -0.00001 0.00074 -0.00044 0.00030 1.16635 D2 -3.06951 -0.00003 0.00060 -0.00047 0.00013 -3.06938 D3 -0.93409 -0.00001 0.00079 -0.00052 0.00027 -0.93382 D4 -0.87762 0.00001 0.00084 -0.00021 0.00062 -0.87700 D5 1.17000 0.00000 0.00070 -0.00024 0.00046 1.17046 D6 -2.97776 0.00002 0.00089 -0.00029 0.00059 -2.97716 D7 -3.00191 0.00002 0.00117 -0.00044 0.00073 -3.00118 D8 -0.95429 0.00001 0.00103 -0.00047 0.00056 -0.95373 D9 1.18113 0.00002 0.00122 -0.00052 0.00070 1.18183 D10 2.11474 -0.00002 -0.00065 -0.00177 -0.00242 2.11232 D11 -1.01035 -0.00003 -0.00086 -0.00217 -0.00304 -1.01339 D12 -2.06415 0.00001 -0.00021 -0.00184 -0.00204 -2.06619 D13 1.09394 -0.00001 -0.00042 -0.00224 -0.00266 1.09128 D14 -0.00545 -0.00001 -0.00033 -0.00183 -0.00216 -0.00761 D15 -3.13054 -0.00002 -0.00055 -0.00223 -0.00279 -3.13333 D16 -2.04545 0.00000 0.00041 0.00045 0.00086 -2.04459 D17 1.09084 -0.00002 0.00033 -0.00026 0.00007 1.09091 D18 2.14368 0.00000 0.00043 0.00052 0.00095 2.14463 D19 -1.00322 -0.00001 0.00035 -0.00019 0.00016 -1.00306 D20 0.07907 0.00001 0.00051 0.00046 0.00098 0.08004 D21 -3.06783 0.00000 0.00043 -0.00025 0.00018 -3.06765 D22 -3.13152 -0.00002 -0.00022 -0.00055 -0.00077 -3.13229 D23 0.01122 0.00000 -0.00030 0.00013 -0.00017 0.01105 D24 -0.00711 -0.00001 0.00001 -0.00013 -0.00012 -0.00723 D25 3.13563 0.00001 -0.00008 0.00056 0.00048 3.13611 D26 3.13944 -0.00002 -0.00043 -0.00049 -0.00091 3.13853 D27 -0.00602 0.00001 -0.00034 0.00035 0.00001 -0.00600 D28 0.00337 -0.00001 -0.00034 0.00025 -0.00009 0.00328 D29 3.14110 0.00002 -0.00025 0.00109 0.00084 -3.14125 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005099 0.001800 NO RMS Displacement 0.001367 0.001200 NO Predicted change in Energy=-2.571153D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763219 1.120617 0.179234 2 6 0 0.748059 1.082898 -0.177568 3 1 0 -0.864244 1.145754 1.261402 4 1 0 -1.237622 0.211021 -0.172078 5 1 0 1.157292 0.133896 0.158330 6 1 0 0.861219 1.131504 -1.254174 7 6 0 -1.450985 2.319921 -0.424258 8 6 0 -2.467460 2.256004 -1.258138 9 1 0 -1.047669 3.275890 -0.142755 10 1 0 -2.918711 3.139542 -1.668145 11 1 0 -2.893133 1.318170 -1.565505 12 6 0 1.509056 2.208292 0.479887 13 6 0 2.140113 3.169538 -0.161116 14 1 0 1.510278 2.195391 1.557065 15 1 0 2.664348 3.948233 0.359562 16 1 0 2.160443 3.215479 -1.234411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553284 0.000000 3 H 1.087164 2.161968 0.000000 4 H 1.084363 2.168670 1.751572 0.000000 5 H 2.159264 1.086693 2.515399 2.418829 0.000000 6 H 2.166467 1.083628 3.050500 2.534434 1.754436 7 C 1.508494 2.535129 2.136442 2.134615 3.452713 8 C 2.501915 3.589342 3.186070 2.621829 4.432669 9 H 2.197678 2.834620 2.557886 3.070890 3.850277 10 H 3.483534 4.460584 4.096129 3.693306 5.383652 11 H 2.760376 3.903845 3.483895 2.430665 4.558515 12 C 2.537058 1.509263 2.715199 3.458090 2.128439 13 C 3.569770 2.508417 3.891712 4.490216 3.206728 14 H 2.867463 2.197173 2.612950 3.805078 2.516112 15 H 4.447038 3.488670 4.595450 5.429067 4.106199 16 H 3.864536 2.767607 4.434137 4.658558 3.527349 6 7 8 9 10 6 H 0.000000 7 C 2.728990 0.000000 8 C 3.513492 1.316306 0.000000 9 H 3.078555 1.075074 2.073657 0.000000 10 H 4.300170 2.091232 1.073486 2.417892 0.000000 11 H 3.771861 2.094217 1.074805 3.043456 1.824441 12 C 2.141526 3.097060 4.340010 2.839770 5.008631 13 C 2.642713 3.699606 4.823664 3.189609 5.278611 14 H 3.075093 3.565140 4.873545 3.255758 5.559616 15 H 3.713405 4.494634 5.640571 3.805711 5.994674 16 H 2.455876 3.807990 4.726378 3.389299 5.098205 11 12 13 14 15 11 H 0.000000 12 C 4.935100 0.000000 13 C 5.543775 1.316478 0.000000 14 H 5.469002 1.077256 2.073114 0.000000 15 H 6.442725 2.092026 1.073448 2.416267 0.000000 16 H 5.408146 2.092259 1.074470 3.042307 1.825266 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702583 0.957661 -0.262506 2 6 0 0.660127 0.916768 0.481833 3 1 0 -0.536081 1.324385 -1.272316 4 1 0 -1.362384 1.659595 0.235284 5 1 0 1.010366 1.936864 0.614639 6 1 0 0.516283 0.483861 1.464763 7 6 0 -1.352341 -0.402689 -0.315592 8 6 0 -2.538949 -0.682772 0.180570 9 1 0 -0.771638 -1.175715 -0.785697 10 1 0 -2.955996 -1.670395 0.125388 11 1 0 -3.145005 0.063169 0.661689 12 6 0 1.697457 0.135558 -0.287277 13 6 0 2.275925 -0.969901 0.132783 14 1 0 1.956119 0.539511 -1.251848 15 1 0 3.007275 -1.486599 -0.459197 16 1 0 2.043247 -1.402427 1.088434 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0110433 1.9296457 1.6590333 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 217.6578146370 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) = -231.692661143 A.U. after 8 cycles Convg = 0.8453D-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 0.000007196 0.000015520 -0.000027060 2 6 0.000005392 0.000001658 -0.000001797 3 1 0.000002472 0.000003545 0.000006239 4 1 -0.000000401 0.000001053 0.000002934 5 1 0.000001189 -0.000007561 -0.000001821 6 1 -0.000002889 0.000000880 -0.000002343 7 6 0.000003875 -0.000024972 0.000031828 8 6 -0.000004777 0.000005411 0.000003842 9 1 -0.000005451 0.000005690 -0.000002251 10 1 0.000007932 -0.000000959 -0.000007272 11 1 0.000005213 -0.000001090 -0.000004161 12 6 -0.000032015 0.000003085 0.000001762 13 6 -0.000018892 0.000003862 -0.000000120 14 1 0.000010181 0.000004433 0.000000149 15 1 0.000012213 -0.000005736 -0.000001461 16 1 0.000008763 -0.000004819 0.000001532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032015 RMS 0.000010177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024549 RMS 0.000006570 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 1 2 3 4 5 6 DE= -2.83D-07 DEPred=-2.57D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.87D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00235 0.00346 0.00524 0.01723 0.01932 Eigenvalues --- 0.03188 0.03208 0.03276 0.03688 0.04266 Eigenvalues --- 0.04874 0.05449 0.05592 0.09157 0.09391 Eigenvalues --- 0.12759 0.13401 0.15789 0.15998 0.16000 Eigenvalues --- 0.16005 0.16052 0.16081 0.21769 0.22108 Eigenvalues --- 0.22437 0.23542 0.28298 0.31450 0.32130 Eigenvalues --- 0.35189 0.35270 0.35554 0.36021 0.36393 Eigenvalues --- 0.36653 0.36685 0.36805 0.36867 0.36926 Eigenvalues --- 0.63244 0.63550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.29195663D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06427 -0.02084 -0.06825 0.02835 -0.00353 Iteration 1 RMS(Cart)= 0.00094100 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93528 -0.00001 0.00000 -0.00002 -0.00002 2.93526 R2 2.05444 0.00001 0.00000 0.00003 0.00003 2.05447 R3 2.04915 0.00000 0.00002 -0.00002 0.00000 2.04915 R4 2.85064 -0.00002 -0.00003 -0.00006 -0.00010 2.85054 R5 2.05355 0.00001 -0.00002 0.00002 -0.00001 2.05355 R6 2.04776 0.00000 0.00002 0.00000 0.00002 2.04778 R7 2.85209 -0.00001 0.00001 -0.00007 -0.00006 2.85204 R8 2.48746 0.00000 -0.00001 0.00002 0.00001 2.48747 R9 2.03159 0.00000 0.00001 0.00000 0.00000 2.03160 R10 2.02859 0.00000 -0.00001 0.00000 0.00000 2.02859 R11 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03109 R12 2.48778 0.00000 0.00001 -0.00001 -0.00001 2.48778 R13 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R14 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A1 1.89613 0.00000 0.00003 -0.00001 0.00002 1.89615 A2 1.90802 0.00000 -0.00005 -0.00007 -0.00012 1.90791 A3 1.95089 0.00000 0.00004 0.00007 0.00011 1.95100 A4 1.87678 0.00000 0.00000 -0.00001 -0.00001 1.87677 A5 1.91503 0.00000 -0.00006 0.00008 0.00002 1.91505 A6 1.91540 0.00000 0.00004 -0.00007 -0.00003 1.91536 A7 1.89295 0.00000 -0.00012 0.00007 -0.00005 1.89290 A8 1.90576 0.00000 0.00001 -0.00005 -0.00004 1.90572 A9 1.95240 -0.00001 0.00004 0.00002 0.00006 1.95246 A10 1.88278 0.00000 0.00000 0.00000 0.00000 1.88278 A11 1.90355 0.00001 0.00004 0.00001 0.00004 1.90359 A12 1.92484 0.00000 0.00003 -0.00005 -0.00002 1.92482 A13 2.17355 0.00000 -0.00004 0.00005 0.00002 2.17356 A14 2.01657 0.00001 0.00005 0.00002 0.00007 2.01664 A15 2.09296 -0.00001 -0.00001 -0.00007 -0.00009 2.09287 A16 2.12540 0.00000 -0.00002 0.00002 0.00001 2.12540 A17 2.12865 0.00000 0.00001 -0.00003 -0.00002 2.12864 A18 2.02914 0.00000 0.00000 0.00000 0.00001 2.02914 A19 2.18224 -0.00001 -0.00002 -0.00008 -0.00010 2.18214 A20 2.01222 0.00002 0.00003 0.00010 0.00013 2.01235 A21 2.08871 0.00000 -0.00001 -0.00002 -0.00003 2.08868 A22 2.12656 0.00000 0.00000 0.00001 0.00001 2.12658 A23 2.12547 0.00000 0.00000 0.00000 0.00001 2.12547 A24 2.03115 0.00000 -0.00001 -0.00001 -0.00002 2.03113 D1 1.16635 0.00000 0.00009 -0.00041 -0.00031 1.16603 D2 -3.06938 0.00000 0.00004 -0.00039 -0.00036 -3.06974 D3 -0.93382 0.00000 0.00011 -0.00048 -0.00037 -0.93419 D4 -0.87700 0.00000 0.00010 -0.00036 -0.00025 -0.87725 D5 1.17046 0.00000 0.00005 -0.00034 -0.00030 1.17016 D6 -2.97716 0.00000 0.00012 -0.00042 -0.00031 -2.97747 D7 -3.00118 0.00000 0.00007 -0.00027 -0.00020 -3.00138 D8 -0.95373 0.00000 0.00001 -0.00025 -0.00024 -0.95397 D9 1.18183 0.00000 0.00008 -0.00033 -0.00025 1.18158 D10 2.11232 -0.00001 -0.00035 -0.00142 -0.00177 2.11055 D11 -1.01339 0.00000 -0.00029 -0.00118 -0.00147 -1.01486 D12 -2.06619 -0.00001 -0.00033 -0.00133 -0.00166 -2.06785 D13 1.09128 0.00000 -0.00026 -0.00109 -0.00135 1.08993 D14 -0.00761 -0.00001 -0.00034 -0.00133 -0.00167 -0.00929 D15 -3.13333 0.00000 -0.00027 -0.00109 -0.00137 -3.13469 D16 -2.04459 -0.00001 0.00016 -0.00052 -0.00036 -2.04495 D17 1.09091 0.00000 0.00015 -0.00016 -0.00001 1.09090 D18 2.14463 -0.00001 0.00026 -0.00063 -0.00037 2.14427 D19 -1.00306 0.00000 0.00025 -0.00027 -0.00001 -1.00307 D20 0.08004 -0.00001 0.00021 -0.00060 -0.00039 0.07966 D21 -3.06765 0.00000 0.00021 -0.00024 -0.00003 -3.06768 D22 -3.13229 0.00001 0.00000 0.00037 0.00037 -3.13192 D23 0.01105 0.00000 0.00005 -0.00004 0.00000 0.01105 D24 -0.00723 0.00001 -0.00006 0.00012 0.00006 -0.00717 D25 3.13611 -0.00001 -0.00002 -0.00029 -0.00031 3.13579 D26 3.13853 0.00002 0.00004 0.00038 0.00042 3.13895 D27 -0.00600 0.00000 0.00003 -0.00007 -0.00004 -0.00605 D28 0.00328 0.00001 0.00004 0.00001 0.00005 0.00334 D29 -3.14125 -0.00001 0.00004 -0.00044 -0.00041 3.14153 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004000 0.001800 NO RMS Displacement 0.000941 0.001200 YES Predicted change in Energy=-5.125977D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763373 1.120597 0.179648 2 6 0 0.747821 1.083021 -0.177484 3 1 0 -0.864196 1.145368 1.261859 4 1 0 -1.237711 0.211044 -0.171861 5 1 0 1.157164 0.134034 0.158309 6 1 0 0.860699 1.131630 -1.254132 7 6 0 -1.451435 2.319921 -0.423339 8 6 0 -2.466914 2.256054 -1.258447 9 1 0 -1.049105 3.275952 -0.140638 10 1 0 -2.918218 3.139638 -1.668293 11 1 0 -2.891451 1.318188 -1.567287 12 6 0 1.508908 2.208455 0.479727 13 6 0 2.140037 3.169446 -0.161581 14 1 0 1.510476 2.195712 1.556907 15 1 0 2.664696 3.948035 0.358831 16 1 0 2.160366 3.215053 -1.234887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553275 0.000000 3 H 1.087179 2.161989 0.000000 4 H 1.084362 2.168574 1.751578 0.000000 5 H 2.159219 1.086690 2.515256 2.418754 0.000000 6 H 2.166439 1.083640 3.050518 2.534189 1.754446 7 C 1.508443 2.535171 2.136426 2.134544 3.452710 8 C 2.501885 3.588733 3.186576 2.621769 4.432167 9 H 2.197677 2.835356 2.557456 3.070864 3.850798 10 H 3.483499 4.460047 4.096573 3.693247 5.383202 11 H 2.760352 3.902712 3.484781 2.430605 4.557542 12 C 2.537074 1.509232 2.715420 3.458053 2.128440 13 C 3.569876 2.508324 3.892106 4.490148 3.206571 14 H 2.867595 2.197234 2.613300 3.805269 2.516232 15 H 4.447266 3.488603 4.596029 5.429136 4.106028 16 H 3.864700 2.767480 4.434559 4.658436 3.527051 6 7 8 9 10 6 H 0.000000 7 C 2.729142 0.000000 8 C 3.512457 1.316314 0.000000 9 H 3.079827 1.075074 2.073613 0.000000 10 H 4.299283 2.091243 1.073485 2.417828 0.000000 11 H 3.769814 2.094214 1.074805 3.043420 1.824444 12 C 2.141494 3.097028 4.339432 2.840393 5.008047 13 C 2.642550 3.699849 4.823007 3.190989 5.277974 14 H 3.075130 3.565069 4.873344 3.255769 5.559337 15 H 3.713246 4.495006 5.640195 3.807030 5.994302 16 H 2.455638 3.808541 4.725669 3.391429 5.097601 11 12 13 14 15 11 H 0.000000 12 C 4.934167 0.000000 13 C 5.542476 1.316474 0.000000 14 H 5.468784 1.077256 2.073091 0.000000 15 H 6.441800 2.092033 1.073451 2.416247 0.000000 16 H 5.406426 2.092258 1.074467 3.042290 1.825253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702662 0.957873 -0.262511 2 6 0 0.659954 0.916570 0.481958 3 1 0 -0.536084 1.325272 -1.272080 4 1 0 -1.362449 1.659512 0.235711 5 1 0 1.010230 1.936598 0.615169 6 1 0 0.515911 0.483332 1.464726 7 6 0 -1.352512 -0.402340 -0.316509 8 6 0 -2.538406 -0.683095 0.181000 9 1 0 -0.772449 -1.174851 -0.788249 10 1 0 -2.955410 -1.670709 0.125370 11 1 0 -3.143737 0.062202 0.664025 12 6 0 1.697312 0.135524 -0.287222 13 6 0 2.275825 -0.969901 0.132852 14 1 0 1.956247 0.539648 -1.251648 15 1 0 3.007497 -1.486367 -0.458939 16 1 0 2.043182 -1.402422 1.088510 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0092921 1.9298862 1.6592960 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 217.6602728529 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) = -231.692661201 A.U. after 8 cycles Convg = 0.5943D-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 -0.000004890 -0.000021142 -0.000001070 2 6 -0.000015385 0.000008770 -0.000009782 3 1 0.000005038 0.000002185 -0.000005573 4 1 -0.000005721 -0.000002116 0.000005430 5 1 0.000005297 -0.000007737 0.000000980 6 1 -0.000002965 0.000001257 0.000006781 7 6 0.000007743 0.000008075 0.000000098 8 6 0.000016086 -0.000002863 -0.000008250 9 1 -0.000003628 0.000004470 0.000005211 10 1 0.000001255 -0.000000645 0.000002094 11 1 -0.000004592 -0.000001017 0.000005638 12 6 0.000001666 0.000005690 -0.000003172 13 6 0.000014210 -0.000002749 0.000002723 14 1 -0.000006914 0.000003256 -0.000000931 15 1 -0.000001602 0.000001461 -0.000000473 16 1 -0.000005599 0.000003104 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021142 RMS 0.000006619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031984 RMS 0.000006089 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 1 2 3 4 5 6 7 DE= -5.80D-08 DEPred=-5.13D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.05D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00207 0.00302 0.00380 0.01731 0.01955 Eigenvalues --- 0.03197 0.03212 0.03287 0.04288 0.04420 Eigenvalues --- 0.04839 0.05453 0.05638 0.09162 0.09423 Eigenvalues --- 0.12768 0.13638 0.15869 0.15998 0.16000 Eigenvalues --- 0.16011 0.16068 0.16103 0.21885 0.22343 Eigenvalues --- 0.22536 0.26222 0.29062 0.31549 0.32387 Eigenvalues --- 0.35270 0.35287 0.35608 0.36252 0.36396 Eigenvalues --- 0.36656 0.36689 0.36820 0.36880 0.37867 Eigenvalues --- 0.63334 0.63869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.87457303D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17102 -0.11697 -0.06813 0.01403 0.00004 Iteration 1 RMS(Cart)= 0.00060963 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93526 -0.00001 -0.00001 -0.00002 -0.00003 2.93523 R2 2.05447 -0.00001 0.00001 -0.00001 0.00000 2.05447 R3 2.04915 0.00000 0.00000 0.00001 0.00001 2.04915 R4 2.85054 0.00000 -0.00002 -0.00003 -0.00004 2.85050 R5 2.05355 0.00001 0.00000 0.00001 0.00001 2.05356 R6 2.04778 -0.00001 0.00000 0.00000 0.00000 2.04778 R7 2.85204 0.00001 -0.00002 0.00003 0.00001 2.85205 R8 2.48747 -0.00001 0.00001 -0.00002 -0.00001 2.48746 R9 2.03160 0.00000 0.00000 0.00001 0.00001 2.03160 R10 2.02859 0.00000 0.00000 -0.00001 -0.00001 2.02859 R11 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R12 2.48778 0.00000 0.00000 0.00000 0.00000 2.48778 R13 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A1 1.89615 0.00001 0.00000 0.00000 0.00000 1.89615 A2 1.90791 0.00001 -0.00003 0.00006 0.00003 1.90794 A3 1.95100 -0.00003 0.00004 -0.00013 -0.00009 1.95091 A4 1.87677 -0.00001 -0.00001 0.00001 0.00000 1.87678 A5 1.91505 0.00001 0.00001 0.00000 0.00001 1.91507 A6 1.91536 0.00001 -0.00002 0.00006 0.00004 1.91540 A7 1.89290 0.00000 0.00000 -0.00001 -0.00001 1.89288 A8 1.90572 0.00000 -0.00001 -0.00001 -0.00002 1.90570 A9 1.95246 -0.00001 0.00004 -0.00002 0.00002 1.95248 A10 1.88278 0.00000 0.00000 0.00000 0.00000 1.88278 A11 1.90359 0.00000 -0.00001 0.00002 0.00001 1.90361 A12 1.92482 0.00000 -0.00002 0.00001 -0.00001 1.92481 A13 2.17356 -0.00001 0.00001 -0.00004 -0.00003 2.17354 A14 2.01664 0.00001 0.00001 0.00004 0.00005 2.01669 A15 2.09287 0.00000 -0.00003 0.00000 -0.00003 2.09285 A16 2.12540 0.00000 0.00001 -0.00001 -0.00001 2.12540 A17 2.12864 0.00000 0.00000 0.00000 0.00000 2.12863 A18 2.02914 0.00000 0.00000 0.00001 0.00001 2.02915 A19 2.18214 0.00001 -0.00003 0.00002 -0.00001 2.18214 A20 2.01235 0.00000 0.00003 0.00000 0.00003 2.01238 A21 2.08868 0.00000 0.00000 -0.00002 -0.00003 2.08866 A22 2.12658 0.00000 0.00000 0.00001 0.00001 2.12659 A23 2.12547 0.00000 0.00001 -0.00001 0.00000 2.12547 A24 2.03113 0.00000 -0.00001 0.00000 -0.00001 2.03112 D1 1.16603 0.00000 -0.00008 -0.00013 -0.00021 1.16583 D2 -3.06974 0.00000 -0.00009 -0.00014 -0.00022 -3.06997 D3 -0.93419 0.00000 -0.00009 -0.00014 -0.00023 -0.93442 D4 -0.87725 0.00000 -0.00005 -0.00018 -0.00023 -0.87748 D5 1.17016 0.00000 -0.00006 -0.00019 -0.00025 1.16991 D6 -2.97747 0.00000 -0.00006 -0.00019 -0.00025 -2.97772 D7 -3.00138 0.00000 -0.00004 -0.00021 -0.00025 -3.00163 D8 -0.95397 0.00000 -0.00005 -0.00022 -0.00026 -0.95424 D9 1.18158 0.00000 -0.00005 -0.00022 -0.00027 1.18131 D10 2.11055 0.00000 -0.00030 -0.00077 -0.00107 2.10948 D11 -1.01486 0.00000 -0.00030 -0.00067 -0.00097 -1.01583 D12 -2.06785 -0.00001 -0.00027 -0.00085 -0.00112 -2.06897 D13 1.08993 -0.00001 -0.00027 -0.00075 -0.00102 1.08891 D14 -0.00929 0.00000 -0.00028 -0.00080 -0.00108 -0.01036 D15 -3.13469 0.00000 -0.00028 -0.00070 -0.00098 -3.13567 D16 -2.04495 0.00000 -0.00026 -0.00016 -0.00041 -2.04536 D17 1.09090 0.00000 -0.00023 -0.00022 -0.00045 1.09045 D18 2.14427 0.00000 -0.00027 -0.00015 -0.00042 2.14385 D19 -1.00307 0.00000 -0.00025 -0.00021 -0.00045 -1.00353 D20 0.07966 0.00000 -0.00026 -0.00017 -0.00043 0.07923 D21 -3.06768 0.00000 -0.00023 -0.00023 -0.00046 -3.06814 D22 -3.13192 0.00000 0.00001 0.00005 0.00005 -3.13186 D23 0.01105 0.00001 -0.00002 0.00023 0.00021 0.01126 D24 -0.00717 0.00000 0.00001 -0.00005 -0.00005 -0.00722 D25 3.13579 0.00001 -0.00002 0.00013 0.00011 3.13590 D26 3.13895 0.00000 0.00004 -0.00010 -0.00006 3.13889 D27 -0.00605 0.00000 0.00003 0.00009 0.00012 -0.00592 D28 0.00334 0.00000 0.00001 -0.00004 -0.00002 0.00331 D29 3.14153 0.00001 0.00000 0.00015 0.00016 -3.14150 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002713 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-1.698320D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763470 1.120449 0.179905 2 6 0 0.747653 1.083037 -0.177470 3 1 0 -0.864123 1.145017 1.262134 4 1 0 -1.237842 0.210950 -0.171704 5 1 0 1.157146 0.134092 0.158281 6 1 0 0.860326 1.131620 -1.254141 7 6 0 -1.451566 2.319889 -0.422755 8 6 0 -2.466396 2.256148 -1.258652 9 1 0 -1.049815 3.275917 -0.139203 10 1 0 -2.917739 3.139814 -1.668269 11 1 0 -2.890422 1.318311 -1.568287 12 6 0 1.508747 2.208580 0.479558 13 6 0 2.140038 3.169354 -0.161920 14 1 0 1.510165 2.196158 1.556740 15 1 0 2.664652 3.948071 0.358347 16 1 0 2.160412 3.214741 -1.235233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553258 0.000000 3 H 1.087177 2.161972 0.000000 4 H 1.084365 2.168585 1.751582 0.000000 5 H 2.159198 1.086696 2.515152 2.418836 0.000000 6 H 2.166408 1.083640 3.050499 2.534090 1.754452 7 C 1.508420 2.535061 2.136413 2.134556 3.452635 8 C 2.501842 3.588211 3.186887 2.621762 4.431803 9 H 2.197695 2.835679 2.557138 3.070901 3.851004 10 H 3.483454 4.459587 4.096805 3.693238 5.382874 11 H 2.760298 3.901963 3.485283 2.430578 4.556996 12 C 2.537084 1.509238 2.715531 3.458096 2.128460 13 C 3.570044 2.508325 3.892409 4.490248 3.206465 14 H 2.867446 2.197259 2.613223 3.805275 2.516431 15 H 4.447394 3.488611 4.596325 5.429226 4.105976 16 H 3.864940 2.767474 4.434909 4.658539 3.526871 6 7 8 9 10 6 H 0.000000 7 C 2.729108 0.000000 8 C 3.511646 1.316308 0.000000 9 H 3.080541 1.075079 2.073595 0.000000 10 H 4.298618 2.091231 1.073482 2.417790 0.000000 11 H 3.768507 2.094208 1.074807 3.043409 1.824450 12 C 2.141496 3.096775 4.338825 2.840478 5.007408 13 C 2.642530 3.699898 4.822448 3.191713 5.277411 14 H 3.075156 3.564487 4.872687 3.255088 5.558553 15 H 3.713234 4.494925 5.639588 3.807442 5.993625 16 H 2.455600 3.808841 4.725125 3.392726 5.097132 11 12 13 14 15 11 H 0.000000 12 C 4.933451 0.000000 13 C 5.541638 1.316475 0.000000 14 H 5.468234 1.077255 2.073075 0.000000 15 H 6.440994 2.092041 1.073452 2.416234 0.000000 16 H 5.405395 2.092256 1.074466 3.042277 1.825248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702785 0.958092 -0.262507 2 6 0 0.659764 0.916504 0.482033 3 1 0 -0.536137 1.325877 -1.271921 4 1 0 -1.362641 1.659518 0.235930 5 1 0 1.010123 1.936481 0.615466 6 1 0 0.515590 0.483096 1.464707 7 6 0 -1.352492 -0.402142 -0.317050 8 6 0 -2.537893 -0.683437 0.181311 9 1 0 -0.772755 -1.174243 -0.789872 10 1 0 -2.954810 -1.671062 0.125287 11 1 0 -3.142943 0.061442 0.665337 12 6 0 1.697112 0.135486 -0.287200 13 6 0 2.275800 -0.969829 0.132926 14 1 0 1.955874 0.539488 -1.251722 15 1 0 3.007415 -1.486321 -0.458913 16 1 0 2.043243 -1.402323 1.088616 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076800 1.9301891 1.6595504 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 217.6637524379 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) = -231.692661221 A.U. after 8 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 -0.000001827 -0.000015478 0.000009667 2 6 -0.000005354 -0.000002435 -0.000007631 3 1 0.000003424 0.000000267 -0.000004809 4 1 -0.000001831 0.000001514 0.000002459 5 1 0.000007724 -0.000004376 0.000000745 6 1 -0.000001013 0.000001906 0.000007947 7 6 -0.000001064 0.000015332 -0.000005528 8 6 0.000000185 -0.000002672 -0.000000907 9 1 0.000000486 -0.000001589 0.000002526 10 1 0.000000756 0.000000260 -0.000002483 11 1 -0.000000888 0.000000510 0.000001287 12 6 0.000001982 0.000009338 -0.000004527 13 6 0.000001290 0.000003462 0.000001081 14 1 -0.000004542 -0.000003618 0.000000086 15 1 0.000001313 -0.000002187 0.000000593 16 1 -0.000000641 -0.000000232 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015478 RMS 0.000004752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014178 RMS 0.000003729 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 1 2 3 4 5 6 7 8 DE= -2.00D-08 DEPred=-1.70D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.88D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00203 0.00280 0.00360 0.01730 0.01953 Eigenvalues --- 0.03199 0.03200 0.03265 0.04298 0.04711 Eigenvalues --- 0.04849 0.05461 0.05567 0.09174 0.09476 Eigenvalues --- 0.12776 0.13694 0.15983 0.15999 0.16005 Eigenvalues --- 0.16016 0.16073 0.16533 0.22147 0.22316 Eigenvalues --- 0.22717 0.25135 0.28173 0.32188 0.32900 Eigenvalues --- 0.35277 0.35369 0.35665 0.36267 0.36412 Eigenvalues --- 0.36660 0.36702 0.36800 0.36851 0.36983 Eigenvalues --- 0.63326 0.63988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.03968440D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25297 -0.22077 -0.08049 0.04065 0.00763 Iteration 1 RMS(Cart)= 0.00017960 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93523 0.00000 -0.00002 0.00002 0.00000 2.93523 R2 2.05447 -0.00001 0.00000 -0.00001 -0.00001 2.05445 R3 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R4 2.85050 0.00001 -0.00001 0.00004 0.00003 2.85053 R5 2.05356 0.00001 0.00001 0.00001 0.00002 2.05358 R6 2.04778 -0.00001 -0.00001 -0.00001 -0.00002 2.04776 R7 2.85205 0.00000 0.00001 0.00000 0.00001 2.85206 R8 2.48746 0.00000 0.00000 0.00001 0.00000 2.48746 R9 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R10 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R11 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R12 2.48778 0.00000 0.00000 0.00000 0.00000 2.48778 R13 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A1 1.89615 0.00000 0.00000 -0.00001 -0.00002 1.89614 A2 1.90794 0.00001 0.00003 0.00001 0.00004 1.90798 A3 1.95091 -0.00001 -0.00005 -0.00003 -0.00007 1.95084 A4 1.87678 0.00000 0.00000 0.00000 0.00001 1.87679 A5 1.91507 0.00001 0.00000 0.00002 0.00002 1.91509 A6 1.91540 0.00000 0.00001 0.00000 0.00002 1.91542 A7 1.89288 0.00001 0.00002 0.00004 0.00006 1.89295 A8 1.90570 0.00000 0.00000 0.00000 -0.00001 1.90569 A9 1.95248 -0.00001 -0.00001 -0.00001 -0.00002 1.95246 A10 1.88278 0.00000 0.00000 0.00001 0.00000 1.88278 A11 1.90361 0.00000 0.00000 -0.00002 -0.00002 1.90359 A12 1.92481 0.00000 -0.00001 -0.00001 -0.00002 1.92479 A13 2.17354 0.00000 -0.00001 0.00000 -0.00001 2.17353 A14 2.01669 0.00000 0.00001 -0.00001 0.00000 2.01669 A15 2.09285 0.00000 0.00000 0.00001 0.00001 2.09286 A16 2.12540 0.00000 0.00000 0.00001 0.00001 2.12540 A17 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A18 2.02915 0.00000 0.00000 -0.00001 0.00000 2.02915 A19 2.18214 0.00001 0.00001 0.00003 0.00003 2.18217 A20 2.01238 -0.00001 0.00000 -0.00005 -0.00005 2.01233 A21 2.08866 0.00000 -0.00001 0.00002 0.00001 2.08867 A22 2.12659 0.00000 0.00000 -0.00001 -0.00001 2.12659 A23 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A24 2.03112 0.00000 0.00000 0.00001 0.00000 2.03112 D1 1.16583 0.00000 -0.00010 0.00015 0.00005 1.16588 D2 -3.06997 0.00000 -0.00009 0.00018 0.00009 -3.06988 D3 -0.93442 0.00000 -0.00011 0.00015 0.00004 -0.93438 D4 -0.87748 0.00000 -0.00012 0.00014 0.00002 -0.87745 D5 1.16991 0.00000 -0.00011 0.00017 0.00006 1.16998 D6 -2.97772 0.00000 -0.00013 0.00014 0.00002 -2.97771 D7 -3.00163 0.00000 -0.00013 0.00015 0.00002 -3.00161 D8 -0.95424 0.00000 -0.00012 0.00018 0.00006 -0.95418 D9 1.18131 0.00000 -0.00013 0.00014 0.00001 1.18132 D10 2.10948 0.00000 -0.00014 -0.00018 -0.00032 2.10916 D11 -1.01583 0.00000 -0.00008 -0.00017 -0.00025 -1.01608 D12 -2.06897 0.00000 -0.00017 -0.00021 -0.00038 -2.06934 D13 1.08891 0.00000 -0.00011 -0.00019 -0.00031 1.08860 D14 -0.01036 0.00000 -0.00015 -0.00019 -0.00034 -0.01071 D15 -3.13567 0.00000 -0.00010 -0.00017 -0.00027 -3.13595 D16 -2.04536 0.00000 -0.00029 0.00000 -0.00029 -2.04565 D17 1.09045 0.00000 -0.00024 0.00000 -0.00024 1.09021 D18 2.14385 0.00000 -0.00031 -0.00003 -0.00034 2.14350 D19 -1.00353 0.00000 -0.00026 -0.00004 -0.00030 -1.00382 D20 0.07923 0.00000 -0.00030 -0.00002 -0.00032 0.07890 D21 -3.06814 0.00000 -0.00025 -0.00003 -0.00028 -3.06842 D22 -3.13186 0.00000 0.00005 0.00006 0.00011 -3.13175 D23 0.01126 0.00000 0.00005 0.00004 0.00009 0.01135 D24 -0.00722 0.00000 0.00000 0.00004 0.00004 -0.00718 D25 3.13590 0.00000 0.00000 0.00002 0.00002 3.13592 D26 3.13889 0.00000 0.00005 0.00004 0.00010 3.13899 D27 -0.00592 0.00000 0.00005 0.00001 0.00006 -0.00586 D28 0.00331 0.00000 0.00000 0.00004 0.00005 0.00336 D29 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-3.677008D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0844 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5084 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3163 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0751 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0773 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6417 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3168 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.7788 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.5315 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7252 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.7445 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.4543 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.1885 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.869 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.8754 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.0687 -DE/DX = 0.0 ! ! A12 A(6,2,12) 110.2836 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.5344 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5478 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.9112 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.7763 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.9617 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2619 -DE/DX = 0.0 ! ! A19 A(2,12,13) 125.0272 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.3009 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6711 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8447 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7806 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3745 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 66.797 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -175.896 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -53.5383 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -50.2758 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 67.0312 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -170.611 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -171.9807 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -54.6737 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 67.684 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 120.8644 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -58.2027 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -118.543 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 62.3899 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -0.5938 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -179.6609 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -117.1906 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 62.4783 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 122.8333 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -57.4978 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 4.5394 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -175.7916 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.4426 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.6449 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.4136 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.6739 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.8453 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.3393 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1898 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763470 1.120449 0.179905 2 6 0 0.747653 1.083037 -0.177470 3 1 0 -0.864123 1.145017 1.262134 4 1 0 -1.237842 0.210950 -0.171704 5 1 0 1.157146 0.134092 0.158281 6 1 0 0.860326 1.131620 -1.254141 7 6 0 -1.451566 2.319889 -0.422755 8 6 0 -2.466396 2.256148 -1.258652 9 1 0 -1.049815 3.275917 -0.139203 10 1 0 -2.917739 3.139814 -1.668269 11 1 0 -2.890422 1.318311 -1.568287 12 6 0 1.508747 2.208580 0.479558 13 6 0 2.140038 3.169354 -0.161920 14 1 0 1.510165 2.196158 1.556740 15 1 0 2.664652 3.948071 0.358347 16 1 0 2.160412 3.214741 -1.235233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553258 0.000000 3 H 1.087177 2.161972 0.000000 4 H 1.084365 2.168585 1.751582 0.000000 5 H 2.159198 1.086696 2.515152 2.418836 0.000000 6 H 2.166408 1.083640 3.050499 2.534090 1.754452 7 C 1.508420 2.535061 2.136413 2.134556 3.452635 8 C 2.501842 3.588211 3.186887 2.621762 4.431803 9 H 2.197695 2.835679 2.557138 3.070901 3.851004 10 H 3.483454 4.459587 4.096805 3.693238 5.382874 11 H 2.760298 3.901963 3.485283 2.430578 4.556996 12 C 2.537084 1.509238 2.715531 3.458096 2.128460 13 C 3.570044 2.508325 3.892409 4.490248 3.206465 14 H 2.867446 2.197259 2.613223 3.805275 2.516431 15 H 4.447394 3.488611 4.596325 5.429226 4.105976 16 H 3.864940 2.767474 4.434909 4.658539 3.526871 6 7 8 9 10 6 H 0.000000 7 C 2.729108 0.000000 8 C 3.511646 1.316308 0.000000 9 H 3.080541 1.075079 2.073595 0.000000 10 H 4.298618 2.091231 1.073482 2.417790 0.000000 11 H 3.768507 2.094208 1.074807 3.043409 1.824450 12 C 2.141496 3.096775 4.338825 2.840478 5.007408 13 C 2.642530 3.699898 4.822448 3.191713 5.277411 14 H 3.075156 3.564487 4.872687 3.255088 5.558553 15 H 3.713234 4.494925 5.639588 3.807442 5.993625 16 H 2.455600 3.808841 4.725125 3.392726 5.097132 11 12 13 14 15 11 H 0.000000 12 C 4.933451 0.000000 13 C 5.541638 1.316475 0.000000 14 H 5.468234 1.077255 2.073075 0.000000 15 H 6.440994 2.092041 1.073452 2.416234 0.000000 16 H 5.405395 2.092256 1.074466 3.042277 1.825248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702785 0.958092 -0.262507 2 6 0 0.659764 0.916504 0.482033 3 1 0 -0.536137 1.325877 -1.271921 4 1 0 -1.362641 1.659518 0.235930 5 1 0 1.010123 1.936481 0.615466 6 1 0 0.515590 0.483096 1.464707 7 6 0 -1.352492 -0.402142 -0.317050 8 6 0 -2.537893 -0.683437 0.181311 9 1 0 -0.772755 -1.174243 -0.789872 10 1 0 -2.954810 -1.671062 0.125287 11 1 0 -3.142943 0.061442 0.665337 12 6 0 1.697112 0.135486 -0.287200 13 6 0 2.275800 -0.969829 0.132926 14 1 0 1.955874 0.539488 -1.251722 15 1 0 3.007415 -1.486321 -0.458913 16 1 0 2.043243 -1.402323 1.088616 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076800 1.9301891 1.6595504 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50524 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86677 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10366 1.11573 1.11996 1.14072 Alpha virt. eigenvalues -- 1.17225 1.19479 1.29576 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40006 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53731 1.59666 1.63879 1.66026 Alpha virt. eigenvalues -- 1.73923 1.77063 2.01321 2.08155 2.33000 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462626 0.248857 0.383746 0.393965 -0.044843 -0.041343 2 C 0.248857 5.455925 -0.048715 -0.037514 0.386853 0.388734 3 H 0.383746 -0.048715 0.514262 -0.023284 -0.000458 0.003157 4 H 0.393965 -0.037514 -0.023284 0.491682 -0.002192 -0.000745 5 H -0.044843 0.386853 -0.000458 -0.002192 0.503829 -0.021921 6 H -0.041343 0.388734 0.003157 -0.000745 -0.021921 0.489419 7 C 0.265646 -0.090445 -0.048377 -0.050614 0.004085 -0.000314 8 C -0.080360 0.000542 0.000663 0.001973 -0.000026 0.000862 9 H -0.039531 -0.001728 -0.000047 0.002173 0.000020 0.000339 10 H 0.002671 -0.000070 -0.000066 0.000058 0.000001 -0.000011 11 H -0.001839 0.000012 0.000083 0.002396 -0.000001 0.000046 12 C -0.091472 0.270169 -0.001453 0.003525 -0.048690 -0.048853 13 C 0.000614 -0.078912 0.000181 -0.000048 0.001061 0.001849 14 H 0.000039 -0.040622 0.001977 -0.000037 -0.000655 0.002209 15 H -0.000071 0.002579 0.000000 0.000001 -0.000063 0.000054 16 H 0.000001 -0.001786 0.000006 0.000000 0.000055 0.002247 7 8 9 10 11 12 1 C 0.265646 -0.080360 -0.039531 0.002671 -0.001839 -0.091472 2 C -0.090445 0.000542 -0.001728 -0.000070 0.000012 0.270169 3 H -0.048377 0.000663 -0.000047 -0.000066 0.000083 -0.001453 4 H -0.050614 0.001973 0.002173 0.000058 0.002396 0.003525 5 H 0.004085 -0.000026 0.000020 0.000001 -0.000001 -0.048690 6 H -0.000314 0.000862 0.000339 -0.000011 0.000046 -0.048853 7 C 5.290715 0.544569 0.394985 -0.051775 -0.054819 -0.000168 8 C 0.544569 5.195735 -0.038971 0.396779 0.399796 0.000198 9 H 0.394985 -0.038971 0.441878 -0.001941 0.002189 0.004260 10 H -0.051775 0.396779 -0.001941 0.467844 -0.021972 0.000001 11 H -0.054819 0.399796 0.002189 -0.021972 0.472546 -0.000001 12 C -0.000168 0.000198 0.004260 0.000001 -0.000001 5.288898 13 C 0.000110 0.000054 0.001675 0.000000 0.000000 0.541966 14 H 0.000154 0.000000 0.000078 0.000000 0.000000 0.397759 15 H 0.000002 0.000000 0.000035 0.000000 0.000000 -0.051576 16 H 0.000066 0.000004 0.000050 0.000000 0.000000 -0.054379 13 14 15 16 1 C 0.000614 0.000039 -0.000071 0.000001 2 C -0.078912 -0.040622 0.002579 -0.001786 3 H 0.000181 0.001977 0.000000 0.000006 4 H -0.000048 -0.000037 0.000001 0.000000 5 H 0.001061 -0.000655 -0.000063 0.000055 6 H 0.001849 0.002209 0.000054 0.002247 7 C 0.000110 0.000154 0.000002 0.000066 8 C 0.000054 0.000000 0.000000 0.000004 9 H 0.001675 0.000078 0.000035 0.000050 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.541966 0.397759 -0.051576 -0.054379 13 C 5.195663 -0.041059 0.395993 0.399408 14 H -0.041059 0.460392 -0.002096 0.002299 15 H 0.395993 -0.002096 0.466345 -0.021370 16 H 0.399408 0.002299 -0.021370 0.464954 Mulliken atomic charges: 1 1 C -0.458702 2 C -0.453878 3 H 0.218326 4 H 0.218662 5 H 0.222946 6 H 0.224270 7 C -0.203821 8 C -0.421819 9 H 0.234536 10 H 0.208480 11 H 0.201564 12 C -0.210183 13 C -0.418556 14 H 0.219563 15 H 0.210167 16 H 0.208445 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021714 2 C -0.006662 7 C 0.030715 8 C -0.011775 12 C 0.009380 13 C 0.000056 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2969 Z= -0.0517 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0493 YY= -37.4373 ZZ= -39.2192 XY= -0.8901 XZ= -2.1010 YZ= -0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1473 YY= 1.4646 ZZ= -0.3173 XY= -0.8901 XZ= -2.1010 YZ= -0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7544 YYY= -0.4738 ZZZ= -0.0852 XYY= -0.1298 XXY= -4.9252 XXZ= 1.0502 XZZ= 4.0070 YZZ= 0.8157 YYZ= 0.1324 XYZ= -1.8098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8422 YYYY= -212.9022 ZZZZ= -89.9943 XXXY= -11.2180 XXXZ= -30.2863 YYYX= 2.8042 YYYZ= 1.4226 ZZZX= -2.5786 ZZZY= -2.9705 XXYY= -148.5312 XXZZ= -145.8761 YYZZ= -50.9605 XXYZ= 1.3008 YYXZ= 0.0208 ZZXY= -3.3539 N-N= 2.176637524379D+02 E-N=-9.735442965195D+02 KE= 2.312810630734D+02 1|1|UNPC-CHWS-267|FOpt|RHF|3-21G|C6H10|LKR09|08-Dec-2011|0||# opt hf/3 -21g geom=connectivity||Gauche 3 optimisation||0,1|C,-0.7634703105,1.1 204494713,0.1799046469|C,0.7476528015,1.0830369357,-0.1774696936|H,-0. 864123452,1.1450174996,1.2621339315|H,-1.2378424126,0.2109496284,-0.17 17043418|H,1.1571459184,0.1340924316,0.1582814788|H,0.8603258368,1.131 6203115,-1.2541406146|C,-1.4515664764,2.3198889065,-0.4227547003|C,-2. 4663961033,2.2561476421,-1.2586522377|H,-1.0498151026,3.2759165809,-0. 1392025218|H,-2.9177391267,3.1398138082,-1.6682693492|H,-2.8904216446, 1.3183105341,-1.5682874954|C,1.5087473893,2.2085804347,0.4795577303|C, 2.1400376907,3.1693538017,-0.16191966|H,1.5101651298,2.1961581272,1.55 67404842|H,2.6646522219,3.9480712407,0.3583466294|H,2.1604124805,3.214 7405257,-1.2352334668||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6926 612|RMSD=3.850e-009|RMSF=4.752e-006|Dipole=0.058712,-0.093562,0.075881 |Quadrupole=-1.6683854,1.1246108,0.5437746,0.9577956,0.878541,-0.12620 7|PG=C01 [X(C6H10)]||@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 14:49:29 2011.