Entering Link 1 = C:\G09W\l1.exe PID= 2704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Feb-2010 ****************************************** %chk=F:\3rd Year Computational Lab\Module 3\Cope Rearrangement\khaiming_react_ga uche3.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; ---------------------- khaiming_react_gauche3 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.19963 1.37363 0. H -0.84296 1.87802 0.87365 H -2.26963 1.37364 0. C -0.68629 2.09958 -1.2574 H -1.04311 3.10834 -1.2575 H 0.38371 2.09974 -1.25731 C -0.68632 -0.07831 0. H -1.17754 -0.81748 -0.59768 C -1.1994 1.37346 -2.51481 H -2.25045 1.32008 -2.70807 C -0.32432 0.80186 -3.3774 H 0.72786 0.85197 -3.18947 H -0.68681 0.29871 -4.24937 C 0.38542 -0.42303 0.75439 H 1.20873 -0.94539 0.31371 H 0.40839 -0.17198 1.79427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(1,7,14) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.8865 estimate D2E/DX2 ! ! A16 A(4,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(4,9,11) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(7,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0111 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.9889 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 179.9889 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 59.9889 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 179.9889 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -60.0111 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 179.9889 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0111 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 59.9889 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 160.11 estimate D2E/DX2 ! ! D11 D(2,1,7,14) -19.89 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 40.11 estimate D2E/DX2 ! ! D13 D(3,1,7,14) -139.89 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -79.89 estimate D2E/DX2 ! ! D15 D(4,1,7,14) 100.11 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 63.12 estimate D2E/DX2 ! ! D17 D(1,4,9,11) -116.88 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -56.88 estimate D2E/DX2 ! ! D19 D(5,4,9,11) 123.12 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -176.88 estimate D2E/DX2 ! ! D21 D(6,4,9,11) 3.12 estimate D2E/DX2 ! ! D22 D(1,7,14,15) -128.3593 estimate D2E/DX2 ! ! D23 D(1,7,14,16) 51.6407 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 51.6407 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -128.3593 estimate D2E/DX2 ! ! D26 D(4,9,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(4,9,11,13) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0 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 -1.199634 1.373626 0.000000 2 1 0 -0.842961 1.878025 0.873652 3 1 0 -2.269634 1.373640 0.000000 4 6 0 -0.686292 2.099583 -1.257405 5 1 0 -1.043106 3.108336 -1.257503 6 1 0 0.383708 2.099739 -1.257307 7 6 0 -0.686318 -0.078306 0.000000 8 1 0 -1.177545 -0.817477 -0.597680 9 6 0 -1.199404 1.373463 -2.514809 10 1 0 -2.250452 1.320077 -2.708066 11 6 0 -0.324316 0.801860 -3.377397 12 1 0 0.727860 0.851970 -3.189471 13 1 0 -0.686808 0.298714 -4.249374 14 6 0 0.385424 -0.423028 0.754389 15 1 0 1.208732 -0.945393 0.313710 16 1 0 0.408390 -0.171976 1.794267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468915 2.468776 1.070000 0.000000 6 H 2.148263 2.468777 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.271265 3.089093 2.520094 3.030809 3.983146 9 C 2.514809 3.444314 2.733067 1.540000 2.148263 10 H 2.905290 3.888578 2.708663 2.271265 2.599941 11 C 3.535521 4.415715 3.939290 2.511867 3.214101 12 H 3.762988 4.475403 4.407928 2.699859 3.458324 13 H 4.413117 5.363208 4.660256 3.492135 4.119735 14 C 2.511867 2.611129 3.293395 3.399920 4.308008 15 H 3.358048 3.534779 4.192297 3.915532 4.896141 16 H 2.862520 2.572142 3.574931 3.958663 4.709627 6 7 8 9 10 6 H 0.000000 7 C 2.733067 0.000000 8 H 3.373836 1.070000 0.000000 9 C 2.148263 2.948755 2.911370 0.000000 10 H 3.106666 3.425728 3.189670 1.070000 0.000000 11 C 2.584679 3.508924 3.328225 1.355200 2.103938 12 H 2.325645 3.610822 3.624224 2.107479 3.053066 13 H 3.652692 4.266067 3.849880 2.103938 2.421527 14 C 3.226651 1.355200 2.103938 4.052988 4.687734 15 H 3.524427 2.107479 2.557599 4.379124 5.121468 16 H 3.804393 2.103938 2.941645 4.851961 5.437524 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 4.367578 4.158956 5.168001 0.000000 15 H 4.362041 3.966614 5.095351 1.070000 0.000000 16 H 5.313316 5.097860 6.160082 1.070000 1.852234 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 0.722519 1.080434 0.200245 2 1 0 1.425075 1.617507 -0.402140 3 1 0 0.553415 1.613932 1.112212 4 6 0 -0.606282 0.937714 -0.564948 5 1 0 -0.996185 1.909122 -0.786856 6 1 0 -0.437144 0.404386 -1.477008 7 6 0 1.283547 -0.317667 0.519870 8 1 0 0.894108 -0.871850 1.348193 9 6 0 -1.617346 0.164488 0.301926 10 1 0 -1.945625 0.576160 1.233408 11 6 0 -2.092732 -1.035561 -0.110938 12 1 0 -1.768153 -1.452314 -1.041457 13 1 0 -2.795064 -1.568138 0.495687 14 6 0 2.268798 -0.848508 -0.244363 15 1 0 2.161529 -1.830381 -0.655846 16 1 0 3.157024 -0.283824 -0.436943 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9523629 2.2051572 1.8310785 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9220502011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.626064875 A.U. after 14 cycles Convg = 0.2383D-08 -V/T = 2.0020 ********************************************************************** 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 -- -11.17784 -11.17626 -11.16883 -11.16614 -11.16067 Alpha occ. eigenvalues -- -11.15360 -1.09561 -1.03561 -0.97030 -0.85964 Alpha occ. eigenvalues -- -0.76966 -0.74646 -0.64805 -0.63270 -0.59564 Alpha occ. eigenvalues -- -0.58614 -0.56538 -0.52711 -0.50421 -0.48946 Alpha occ. eigenvalues -- -0.46893 -0.35374 -0.30131 Alpha virt. eigenvalues -- 0.13752 0.18225 0.29383 0.29730 0.31414 Alpha virt. eigenvalues -- 0.32627 0.32938 0.35969 0.37113 0.37387 Alpha virt. eigenvalues -- 0.37969 0.38809 0.44968 0.47440 0.50495 Alpha virt. eigenvalues -- 0.57140 0.58019 0.86307 0.90212 0.94652 Alpha virt. eigenvalues -- 0.96992 0.98432 1.01810 1.02485 1.04196 Alpha virt. eigenvalues -- 1.08103 1.08647 1.09290 1.09632 1.14805 Alpha virt. eigenvalues -- 1.17433 1.18956 1.29224 1.31993 1.33424 Alpha virt. eigenvalues -- 1.35367 1.38256 1.39076 1.39453 1.44135 Alpha virt. eigenvalues -- 1.45329 1.47937 1.52978 1.56295 1.65281 Alpha virt. eigenvalues -- 1.74884 1.78930 1.97443 2.11616 2.28265 Alpha virt. eigenvalues -- 2.50485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.509825 0.385993 0.366384 0.256072 -0.045424 -0.046101 2 H 0.385993 0.484748 -0.018359 -0.043203 -0.001080 -0.000748 3 H 0.366384 -0.018359 0.533390 -0.051435 -0.000568 0.003592 4 C 0.256072 -0.043203 -0.051435 5.441990 0.385736 0.385729 5 H -0.045424 -0.001080 -0.000568 0.385736 0.493764 -0.020400 6 H -0.046101 -0.000748 0.003592 0.385729 -0.020400 0.482139 7 C 0.265193 -0.045110 -0.046700 -0.092577 0.004098 0.002731 8 H -0.040799 0.002052 0.002062 -0.001983 0.000028 0.000339 9 C -0.096404 0.003904 -0.001486 0.281994 -0.045473 -0.045865 10 H 0.000058 -0.000028 0.001354 -0.032112 -0.000283 0.001708 11 C 0.000845 -0.000059 0.000127 -0.083552 0.001344 0.001076 12 H 0.000019 -0.000001 0.000004 -0.001909 0.000080 0.002136 13 H -0.000090 0.000001 0.000003 0.002666 -0.000060 0.000102 14 C -0.101823 0.004792 0.003861 -0.003834 0.000078 0.003355 15 H 0.004457 -0.000023 -0.000105 -0.000018 0.000002 -0.000213 16 H -0.004367 0.002217 0.000295 -0.000142 0.000002 0.000108 7 8 9 10 11 12 1 C 0.265193 -0.040799 -0.096404 0.000058 0.000845 0.000019 2 H -0.045110 0.002052 0.003904 -0.000028 -0.000059 -0.000001 3 H -0.046700 0.002062 -0.001486 0.001354 0.000127 0.000004 4 C -0.092577 -0.001983 0.281994 -0.032112 -0.083552 -0.001909 5 H 0.004098 0.000028 -0.045473 -0.000283 0.001344 0.000080 6 H 0.002731 0.000339 -0.045865 0.001708 0.001076 0.002136 7 C 5.342037 0.387768 -0.005974 0.000148 0.000616 0.000148 8 H 0.387768 0.455811 0.001791 0.000039 0.000655 0.000006 9 C -0.005974 0.001791 5.302573 0.397203 0.534667 -0.052398 10 H 0.000148 0.000039 0.397203 0.448164 -0.039115 0.001965 11 C 0.000616 0.000655 0.534667 -0.039115 5.207081 0.399146 12 H 0.000148 0.000006 -0.052398 0.001965 0.399146 0.459219 13 H 0.000034 0.000032 -0.052151 -0.001237 0.393469 -0.018908 14 C 0.521349 -0.045239 -0.000013 0.000001 0.000015 0.000033 15 H -0.057630 -0.002794 0.000047 0.000000 0.000047 0.000007 16 H -0.063675 0.003270 -0.000006 0.000000 -0.000001 0.000000 13 14 15 16 1 C -0.000090 -0.101823 0.004457 -0.004367 2 H 0.000001 0.004792 -0.000023 0.002217 3 H 0.000003 0.003861 -0.000105 0.000295 4 C 0.002666 -0.003834 -0.000018 -0.000142 5 H -0.000060 0.000078 0.000002 0.000002 6 H 0.000102 0.003355 -0.000213 0.000108 7 C 0.000034 0.521349 -0.057630 -0.063675 8 H 0.000032 -0.045239 -0.002794 0.003270 9 C -0.052151 -0.000013 0.000047 -0.000006 10 H -0.001237 0.000001 0.000000 0.000000 11 C 0.393469 0.000015 0.000047 -0.000001 12 H -0.018908 0.000033 0.000007 0.000000 13 H 0.467220 0.000002 0.000000 0.000000 14 C 0.000002 5.296622 0.380308 0.387439 15 H 0.000000 0.380308 0.487773 -0.026073 16 H 0.000000 0.387439 -0.026073 0.489134 Mulliken atomic charges: 1 1 C -0.453839 2 H 0.224903 3 H 0.207580 4 C -0.443423 5 H 0.228157 6 H 0.230313 7 C -0.212457 8 H 0.236962 9 C -0.222409 10 H 0.222136 11 C -0.416362 12 H 0.210453 13 H 0.208918 14 C -0.446945 15 H 0.214216 16 H 0.211797 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021356 4 C 0.015047 7 C 0.024505 9 C -0.000273 11 C 0.003009 14 C -0.020932 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 722.5869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2233 Y= 0.3751 Z= 0.0829 Tot= 0.4444 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9512 YY= -38.0125 ZZ= -38.3019 XY= 1.0390 XZ= -2.0684 YZ= 0.7603 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8627 YY= 1.0760 ZZ= 0.7866 XY= 1.0390 XZ= -2.0684 YZ= 0.7603 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1671 YYY= 0.1291 ZZZ= 1.3672 XYY= -2.6007 XXY= -0.4565 XXZ= 0.7405 XZZ= -2.9854 YZZ= -0.5016 YYZ= -2.2405 XYZ= 0.2712 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -668.4522 YYYY= -240.0735 ZZZZ= -100.9720 XXXY= 18.7124 XXXZ= -26.6429 YYYX= 1.2175 YYYZ= 2.0056 ZZZX= -1.4845 ZZZY= 2.0292 XXYY= -145.5522 XXZZ= -129.3355 YYZZ= -54.7328 XXYZ= 1.9710 YYXZ= -3.8040 ZZXY= 0.3054 N-N= 2.189220502011D+02 E-N=-9.759511524282D+02 KE= 2.311615232115D+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 -0.015645016 -0.029605741 0.015719904 2 1 0.002567774 0.004391057 0.009372187 3 1 -0.012808717 0.007071075 -0.000149377 4 6 -0.017428133 -0.023283362 -0.015132625 5 1 -0.003307856 0.010752067 0.001961418 6 1 0.008291963 0.000557565 -0.000529715 7 6 0.019739744 0.010096528 0.027016035 8 1 0.015517130 0.009766778 -0.031841275 9 6 0.052483819 -0.009074111 -0.023099039 10 1 -0.003911334 0.001928034 0.003353263 11 6 -0.040533219 0.020843971 0.029443211 12 1 0.002290536 -0.002057718 -0.003324863 13 1 0.004161943 -0.002518219 -0.003119597 14 6 -0.024037885 0.005215897 -0.019304390 15 1 -0.009338668 -0.034726269 0.012453037 16 1 0.021957920 0.030642449 -0.002818172 ------------------------------------------------------------------- Cartesian Forces: Max 0.052483819 RMS 0.018140757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043507197 RMS 0.011136904 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.96470475D-02 EMin= 2.36824061D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.04641276 RMS(Int)= 0.00283941 Iteration 2 RMS(Cart)= 0.00296224 RMS(Int)= 0.00001795 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00001497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01058 0.00000 0.00949 0.00949 2.03150 R2 2.02201 0.01281 0.00000 0.01149 0.01149 2.03350 R3 2.91018 0.00787 0.00000 0.00884 0.00884 2.91902 R4 2.91018 -0.01185 0.00000 -0.01332 -0.01332 2.89686 R5 2.02201 0.01124 0.00000 0.01009 0.01009 2.03209 R6 2.02201 0.00829 0.00000 0.00744 0.00744 2.02945 R7 2.91018 -0.01179 0.00000 -0.01325 -0.01325 2.89693 R8 2.02201 0.00392 0.00000 0.00351 0.00351 2.02552 R9 2.56096 -0.01470 0.00000 -0.00951 -0.00951 2.55144 R10 2.02201 0.00314 0.00000 0.00282 0.00282 2.02482 R11 2.56096 -0.04351 0.00000 -0.02816 -0.02816 2.53280 R12 2.02201 0.00157 0.00000 0.00141 0.00141 2.02342 R13 2.02201 0.00232 0.00000 0.00208 0.00208 2.02409 R14 2.02201 0.00464 0.00000 0.00416 0.00416 2.02617 R15 2.02201 0.00492 0.00000 0.00442 0.00442 2.02642 A1 1.91063 -0.00167 0.00000 -0.00375 -0.00375 1.90689 A2 1.91063 0.00200 0.00000 0.00024 0.00021 1.91084 A3 1.91063 -0.00133 0.00000 -0.00534 -0.00535 1.90528 A4 1.91063 -0.00209 0.00000 -0.00403 -0.00402 1.90661 A5 1.91063 0.00760 0.00000 0.01864 0.01865 1.92928 A6 1.91063 -0.00450 0.00000 -0.00577 -0.00578 1.90485 A7 1.91063 -0.00562 0.00000 -0.00978 -0.00978 1.90086 A8 1.91063 -0.00262 0.00000 -0.00157 -0.00162 1.90901 A9 1.91063 0.01402 0.00000 0.02058 0.02057 1.93121 A10 1.91063 0.00162 0.00000 -0.00149 -0.00153 1.90911 A11 1.91063 -0.00357 0.00000 -0.00469 -0.00464 1.90599 A12 1.91063 -0.00383 0.00000 -0.00305 -0.00310 1.90753 A13 2.09241 -0.01171 0.00000 -0.01887 -0.01887 2.07355 A14 2.09836 0.00945 0.00000 0.01310 0.01310 2.11145 A15 2.09241 0.00226 0.00000 0.00577 0.00577 2.09818 A16 2.09241 -0.01211 0.00000 -0.01851 -0.01851 2.07391 A17 2.09836 0.01510 0.00000 0.02093 0.02093 2.11928 A18 2.09241 -0.00299 0.00000 -0.00242 -0.00242 2.08999 A19 2.09836 0.00217 0.00000 0.00382 0.00382 2.10218 A20 2.09241 0.00426 0.00000 0.00751 0.00751 2.09993 A21 2.09241 -0.00643 0.00000 -0.01134 -0.01134 2.08108 A22 2.09836 0.00512 0.00000 0.00903 0.00903 2.10739 A23 2.09241 0.00391 0.00000 0.00690 0.00690 2.09932 A24 2.09241 -0.00903 0.00000 -0.01593 -0.01593 2.07648 D1 -1.04739 0.00163 0.00000 0.00664 0.00662 -1.04077 D2 1.04700 -0.00143 0.00000 -0.00213 -0.00213 1.04487 D3 3.14140 0.00086 0.00000 0.00577 0.00580 -3.13599 D4 1.04700 -0.00047 0.00000 -0.00026 -0.00028 1.04672 D5 3.14140 -0.00353 0.00000 -0.00904 -0.00904 3.13236 D6 -1.04739 -0.00124 0.00000 -0.00113 -0.00111 -1.04850 D7 3.14140 0.00480 0.00000 0.01656 0.01654 -3.12525 D8 -1.04739 0.00174 0.00000 0.00779 0.00778 -1.03961 D9 1.04700 0.00402 0.00000 0.01569 0.01572 1.06272 D10 2.79445 0.00040 0.00000 -0.00009 -0.00010 2.79434 D11 -0.34715 0.00061 0.00000 0.00102 0.00100 -0.34615 D12 0.70005 -0.00138 0.00000 -0.00365 -0.00365 0.69640 D13 -2.44154 -0.00118 0.00000 -0.00254 -0.00254 -2.44409 D14 -1.39434 -0.00072 0.00000 -0.00660 -0.00658 -1.40093 D15 1.74725 -0.00051 0.00000 -0.00549 -0.00548 1.74177 D16 1.10165 -0.00143 0.00000 -0.00527 -0.00527 1.09638 D17 -2.03994 -0.00136 0.00000 -0.00490 -0.00490 -2.04484 D18 -0.99274 -0.00095 0.00000 -0.00301 -0.00301 -0.99576 D19 2.14885 -0.00088 0.00000 -0.00265 -0.00264 2.14620 D20 -3.08714 0.00160 0.00000 0.00354 0.00355 -3.08359 D21 0.05445 0.00167 0.00000 0.00391 0.00391 0.05837 D22 -2.24029 -0.03253 0.00000 -0.14591 -0.14592 -2.38621 D23 0.90130 -0.03247 0.00000 -0.14568 -0.14568 0.75562 D24 0.90130 -0.03232 0.00000 -0.14480 -0.14480 0.75650 D25 -2.24029 -0.03227 0.00000 -0.14457 -0.14456 -2.38485 D26 0.00000 -0.00009 0.00000 -0.00045 -0.00046 -0.00046 D27 -3.14159 -0.00033 0.00000 -0.00150 -0.00150 3.14009 D28 3.14159 -0.00003 0.00000 -0.00009 -0.00008 3.14151 D29 0.00000 -0.00026 0.00000 -0.00113 -0.00113 -0.00113 Item Value Threshold Converged? Maximum Force 0.043507 0.000450 NO RMS Force 0.011137 0.000300 NO Maximum Displacement 0.207657 0.001800 NO RMS Displacement 0.046410 0.001200 NO Predicted change in Energy=-2.132278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211354 1.356916 0.004258 2 1 0 -0.860511 1.868632 0.882170 3 1 0 -2.287409 1.360618 -0.002442 4 6 0 -0.691959 2.082073 -1.256858 5 1 0 -1.054305 3.094505 -1.250810 6 1 0 0.381925 2.087777 -1.247757 7 6 0 -0.678494 -0.080418 0.012867 8 1 0 -1.170813 -0.817364 -0.589972 9 6 0 -1.183992 1.377944 -2.526568 10 1 0 -2.237396 1.333652 -2.717543 11 6 0 -0.326913 0.821450 -3.393826 12 1 0 0.727965 0.859226 -3.214091 13 1 0 -0.690307 0.332637 -4.274882 14 6 0 0.390333 -0.420833 0.764314 15 1 0 1.160891 -1.051874 0.367267 16 1 0 0.479986 -0.062089 1.770878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075023 0.000000 3 H 1.076082 1.754040 0.000000 4 C 1.544680 2.156249 2.153954 0.000000 5 H 2.149204 2.467778 2.466847 1.075337 0.000000 6 H 2.154121 2.475533 3.033960 1.073937 1.753929 7 C 1.532952 2.141872 2.159960 2.507738 3.437768 8 H 2.254383 3.078646 2.517058 3.013432 3.969005 9 C 2.531061 3.459034 2.754822 1.532990 2.142653 10 H 2.908866 3.891009 2.715695 2.254353 2.579072 11 C 3.551891 4.434575 3.954204 2.507800 3.207553 12 H 3.790307 4.507939 4.433798 2.709668 3.468059 13 H 4.430765 5.383627 4.675599 3.488410 4.111621 14 C 2.510673 2.611542 3.306326 3.394265 4.301780 15 H 3.400235 3.588948 4.224640 3.986536 4.971693 16 H 2.827571 2.512851 3.581514 3.890768 4.631278 6 7 8 9 10 6 H 0.000000 7 C 2.723000 0.000000 8 H 3.359095 1.071859 0.000000 9 C 2.142736 2.971713 2.927449 0.000000 10 H 3.096743 3.447449 3.207963 1.071491 0.000000 11 C 2.590685 3.541543 3.355514 1.340301 2.090372 12 H 2.344259 3.643393 3.647234 2.096982 3.043847 13 H 3.659739 4.307615 3.889981 2.095947 2.412638 14 C 3.215840 1.350166 2.104401 4.067432 4.701756 15 H 3.615592 2.110134 2.531432 4.447109 5.172538 16 H 3.707249 2.105473 2.978119 4.828102 5.429382 11 12 13 14 15 11 C 0.000000 12 H 1.070746 0.000000 13 H 1.071100 1.847720 0.000000 14 C 4.398617 4.192882 5.208551 0.000000 15 H 4.457434 4.082384 5.185881 1.072203 0.000000 16 H 5.301499 5.075454 6.170625 1.072337 1.847547 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 0.731282 1.077093 0.208114 2 1 0 1.434951 1.617503 -0.398914 3 1 0 0.554906 1.623245 1.118368 4 6 0 -0.600289 0.923687 -0.559626 5 1 0 -0.985313 1.901323 -0.788391 6 1 0 -0.425119 0.386862 -1.473122 7 6 0 1.296799 -0.313962 0.516494 8 1 0 0.901255 -0.859055 1.350341 9 6 0 -1.627432 0.162417 0.286248 10 1 0 -1.955981 0.592766 1.210882 11 6 0 -2.116801 -1.021703 -0.107178 12 1 0 -1.796337 -1.461968 -1.029115 13 1 0 -2.832918 -1.538978 0.498510 14 6 0 2.276370 -0.849831 -0.242605 15 1 0 2.235739 -1.877950 -0.544165 16 1 0 3.109238 -0.249960 -0.553079 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0210024 2.1804420 1.8164527 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8813060498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.646995587 A.U. after 12 cycles Convg = 0.5992D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011938145 -0.023715781 0.012775355 2 1 0.001092175 0.003935510 0.005636551 3 1 -0.007674668 0.004240635 0.000180796 4 6 -0.013197787 -0.015523399 -0.011755283 5 1 -0.001503818 0.007523488 0.001298887 6 1 0.005548448 0.000901639 0.000311113 7 6 0.017880647 0.005492246 0.025598457 8 1 0.014937604 0.008269035 -0.026252623 9 6 0.035223986 -0.005231395 -0.013223166 10 1 -0.003284828 0.001564604 0.002844711 11 6 -0.027433785 0.013619500 0.019854016 12 1 0.002087635 -0.001910852 -0.003025801 13 1 0.003623702 -0.001711726 -0.002412668 14 6 -0.023651663 0.005066460 -0.018239235 15 1 -0.011201518 -0.026197549 0.013692736 16 1 0.019492015 0.023677586 -0.007283846 ------------------------------------------------------------------- Cartesian Forces: Max 0.035223986 RMS 0.013972628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027369289 RMS 0.008642764 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.09D-02 DEPred=-2.13D-02 R= 9.82D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.82D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06869333 RMS(Int)= 0.02306516 Iteration 2 RMS(Cart)= 0.02811356 RMS(Int)= 0.00122046 Iteration 3 RMS(Cart)= 0.00126773 RMS(Int)= 0.00008980 Iteration 4 RMS(Cart)= 0.00000198 RMS(Int)= 0.00008978 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03150 0.00683 0.01898 0.00000 0.01898 2.05048 R2 2.03350 0.00769 0.02299 0.00000 0.02299 2.05649 R3 2.91902 0.00498 0.01769 0.00000 0.01769 2.93671 R4 2.89686 -0.00929 -0.02664 0.00000 -0.02664 2.87022 R5 2.03209 0.00760 0.02017 0.00000 0.02017 2.05226 R6 2.02945 0.00556 0.01488 0.00000 0.01488 2.04433 R7 2.89693 -0.00953 -0.02649 0.00000 -0.02649 2.87044 R8 2.02552 0.00222 0.00703 0.00000 0.00703 2.03255 R9 2.55144 -0.01939 -0.01903 0.00000 -0.01903 2.53242 R10 2.02482 0.00266 0.00564 0.00000 0.00564 2.03046 R11 2.53280 -0.02737 -0.05631 0.00000 -0.05631 2.47649 R12 2.02342 0.00148 0.00282 0.00000 0.00282 2.02624 R13 2.02409 0.00154 0.00416 0.00000 0.00416 2.02824 R14 2.02617 0.00230 0.00832 0.00000 0.00832 2.03449 R15 2.02642 0.00271 0.00883 0.00000 0.00883 2.03526 A1 1.90689 -0.00108 -0.00750 0.00000 -0.00751 1.89938 A2 1.91084 0.00028 0.00042 0.00000 0.00021 1.91106 A3 1.90528 -0.00045 -0.01070 0.00000 -0.01079 1.89449 A4 1.90661 -0.00136 -0.00804 0.00000 -0.00801 1.89860 A5 1.92928 0.00415 0.03730 0.00000 0.03736 1.96664 A6 1.90485 -0.00155 -0.01156 0.00000 -0.01162 1.89323 A7 1.90086 -0.00301 -0.01956 0.00000 -0.01951 1.88135 A8 1.90901 -0.00183 -0.00324 0.00000 -0.00355 1.90547 A9 1.93121 0.00789 0.04115 0.00000 0.04112 1.97232 A10 1.90911 0.00049 -0.00305 0.00000 -0.00329 1.90582 A11 1.90599 -0.00204 -0.00928 0.00000 -0.00901 1.89699 A12 1.90753 -0.00154 -0.00621 0.00000 -0.00652 1.90101 A13 2.07355 -0.00805 -0.03774 0.00000 -0.03774 2.03581 A14 2.11145 0.00729 0.02620 0.00000 0.02620 2.13765 A15 2.09818 0.00075 0.01154 0.00000 0.01154 2.10972 A16 2.07391 -0.00938 -0.03701 0.00000 -0.03701 2.03689 A17 2.11928 0.01112 0.04186 0.00000 0.04186 2.16114 A18 2.08999 -0.00175 -0.00484 0.00000 -0.00484 2.08515 A19 2.10218 0.00224 0.00765 0.00000 0.00765 2.10983 A20 2.09993 0.00335 0.01503 0.00000 0.01503 2.11496 A21 2.08108 -0.00559 -0.02268 0.00000 -0.02268 2.05840 A22 2.10739 0.00342 0.01806 0.00000 0.01806 2.12544 A23 2.09932 0.00303 0.01381 0.00000 0.01381 2.11313 A24 2.07648 -0.00645 -0.03187 0.00000 -0.03187 2.04461 D1 -1.04077 0.00172 0.01324 0.00000 0.01310 -1.02768 D2 1.04487 -0.00057 -0.00427 0.00000 -0.00429 1.04058 D3 -3.13599 0.00130 0.01159 0.00000 0.01174 -3.12425 D4 1.04672 -0.00026 -0.00057 0.00000 -0.00069 1.04603 D5 3.13236 -0.00255 -0.01807 0.00000 -0.01807 3.11429 D6 -1.04850 -0.00067 -0.00221 0.00000 -0.00204 -1.05054 D7 -3.12525 0.00303 0.03307 0.00000 0.03292 -3.09233 D8 -1.03961 0.00074 0.01557 0.00000 0.01554 -1.02407 D9 1.06272 0.00262 0.03143 0.00000 0.03157 1.09428 D10 2.79434 0.00051 -0.00021 0.00000 -0.00027 2.79407 D11 -0.34615 0.00036 0.00200 0.00000 0.00190 -0.34425 D12 0.69640 -0.00045 -0.00730 0.00000 -0.00728 0.68912 D13 -2.44409 -0.00059 -0.00509 0.00000 -0.00511 -2.44919 D14 -1.40093 -0.00035 -0.01316 0.00000 -0.01306 -1.41399 D15 1.74177 -0.00049 -0.01096 0.00000 -0.01089 1.73088 D16 1.09638 -0.00077 -0.01054 0.00000 -0.01056 1.08583 D17 -2.04484 -0.00076 -0.00981 0.00000 -0.00983 -2.05467 D18 -0.99576 -0.00063 -0.00603 0.00000 -0.00601 -1.00177 D19 2.14620 -0.00062 -0.00529 0.00000 -0.00529 2.14092 D20 -3.08359 0.00092 0.00709 0.00000 0.00711 -3.07649 D21 0.05837 0.00093 0.00783 0.00000 0.00783 0.06620 D22 -2.38621 -0.02705 -0.29183 0.00000 -0.29186 -2.67807 D23 0.75562 -0.02710 -0.29136 0.00000 -0.29139 0.46423 D24 0.75650 -0.02719 -0.28959 0.00000 -0.28957 0.46694 D25 -2.38485 -0.02724 -0.28912 0.00000 -0.28910 -2.67395 D26 -0.00046 0.00001 -0.00091 0.00000 -0.00092 -0.00137 D27 3.14009 -0.00007 -0.00300 0.00000 -0.00301 3.13708 D28 3.14151 0.00002 -0.00017 0.00000 -0.00016 3.14134 D29 -0.00113 -0.00006 -0.00226 0.00000 -0.00225 -0.00338 Item Value Threshold Converged? Maximum Force 0.027369 0.000450 NO RMS Force 0.008643 0.000300 NO Maximum Displacement 0.356764 0.001800 NO RMS Displacement 0.092267 0.001200 NO Predicted change in Energy=-2.864838D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234372 1.322975 0.011919 2 1 0 -0.894895 1.849470 0.897884 3 1 0 -2.322374 1.334450 -0.008110 4 6 0 -0.702924 2.046263 -1.256727 5 1 0 -1.076231 3.065931 -1.238296 6 1 0 0.378421 2.062826 -1.229564 7 6 0 -0.663914 -0.084441 0.038039 8 1 0 -1.159114 -0.817036 -0.574291 9 6 0 -1.153087 1.386405 -2.548706 10 1 0 -2.211124 1.359389 -2.733967 11 6 0 -0.331607 0.861177 -3.424333 12 1 0 0.728249 0.875774 -3.262505 13 1 0 -0.696827 0.401260 -4.322701 14 6 0 0.399462 -0.416189 0.783045 15 1 0 1.048164 -1.232105 0.513689 16 1 0 0.639818 0.126702 1.681628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085069 0.000000 3 H 1.088247 1.767418 0.000000 4 C 1.554041 2.172079 2.165258 0.000000 5 H 2.150800 2.464938 2.462571 1.086011 0.000000 6 H 2.165585 2.488551 3.052339 1.081812 1.767005 7 C 1.518857 2.129014 2.183088 2.493560 3.424015 8 H 2.220125 3.057346 2.510503 2.978642 3.940204 9 C 2.562699 3.487129 2.797241 1.518970 2.131640 10 H 2.914663 3.893966 2.728240 2.220068 2.537183 11 C 3.582746 4.469404 3.982175 2.498164 3.192830 12 H 3.843660 4.570724 4.484169 2.727901 3.485736 13 H 4.464016 5.421351 4.704141 3.479406 4.093650 14 C 2.507737 2.611850 3.331525 3.382247 4.288199 15 H 3.462684 3.663221 4.268490 4.116840 5.104470 16 H 2.780573 2.436705 3.617797 3.757872 4.484400 6 7 8 9 10 6 H 0.000000 7 C 2.702597 0.000000 8 H 3.329715 1.075577 0.000000 9 C 2.131478 3.015613 2.958632 0.000000 10 H 3.076328 3.487480 3.241566 1.074473 0.000000 11 C 2.600983 3.604530 3.409385 1.310503 2.063348 12 H 2.379983 3.708601 3.695165 2.075977 3.025417 13 H 3.672118 4.387828 3.968442 2.079842 2.394824 14 C 3.193204 1.340097 2.105279 4.093937 4.726226 15 H 3.787354 2.115322 2.495608 4.591335 5.280726 16 H 3.505986 2.108479 3.035782 4.764146 5.398599 11 12 13 14 15 11 C 0.000000 12 H 1.072239 0.000000 13 H 1.073300 1.838483 0.000000 14 C 4.457371 4.259547 5.285708 0.000000 15 H 4.668363 4.336489 5.394769 1.076608 0.000000 16 H 5.249187 5.001338 6.157432 1.077012 1.837712 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 0.746580 1.071469 0.223471 2 1 0 1.450339 1.619742 -0.394181 3 1 0 0.555804 1.642552 1.129975 4 6 0 -0.591275 0.894241 -0.547100 5 1 0 -0.968415 1.883487 -0.789130 6 1 0 -0.404140 0.350861 -1.463636 7 6 0 1.323687 -0.304252 0.508539 8 1 0 0.918665 -0.831464 1.354040 9 6 0 -1.646222 0.154530 0.257376 10 1 0 -1.973522 0.620630 1.168485 11 6 0 -2.161149 -0.996668 -0.099012 12 1 0 -1.851290 -1.481758 -1.003651 13 1 0 -2.902416 -1.484539 0.504708 14 6 0 2.291456 -0.848279 -0.242006 15 1 0 2.410296 -1.914843 -0.328037 16 1 0 2.986218 -0.230918 -0.786180 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1644980 2.1327993 1.7903797 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8806123291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.675388223 A.U. after 12 cycles Convg = 0.4032D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004625805 -0.010546087 0.006619780 2 1 -0.001693228 0.002874200 -0.001543934 3 1 0.002045961 -0.001265649 0.001009615 4 6 -0.004738416 0.000028724 -0.004367319 5 1 0.002053352 0.001494633 -0.000078254 6 1 0.000291447 0.001556040 0.001817271 7 6 0.010590408 -0.003667940 0.020558945 8 1 0.013131738 0.004801716 -0.014925216 9 6 -0.001818849 0.003691809 0.009532397 10 1 -0.002194646 0.000821906 0.001687235 11 6 0.001156076 -0.002068291 -0.003624688 12 1 0.001752906 -0.001644912 -0.002408429 13 1 0.002583029 -0.000193752 -0.000943092 14 6 -0.018718598 0.003773470 -0.013612391 15 1 -0.011379946 -0.010029471 0.011212352 16 1 0.011564573 0.010373604 -0.010934273 ------------------------------------------------------------------- Cartesian Forces: Max 0.020558945 RMS 0.007413118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023139173 RMS 0.005285001 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Linear search step of 0.607 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.01160. Iteration 1 RMS(Cart)= 0.06840543 RMS(Int)= 0.02386049 Iteration 2 RMS(Cart)= 0.02893875 RMS(Int)= 0.00129925 Iteration 3 RMS(Cart)= 0.00135032 RMS(Int)= 0.00012166 Iteration 4 RMS(Cart)= 0.00000226 RMS(Int)= 0.00012164 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05048 -0.00040 0.01920 0.00000 0.01920 2.06969 R2 2.05649 -0.00208 0.02325 0.00000 0.02325 2.07974 R3 2.93671 0.00008 0.01789 0.00000 0.01789 2.95461 R4 2.87022 -0.00305 -0.02695 0.00000 -0.02695 2.84328 R5 2.05226 0.00070 0.02041 0.00000 0.02041 2.07267 R6 2.04433 0.00036 0.01505 0.00000 0.01505 2.05938 R7 2.87044 -0.00431 -0.02680 0.00000 -0.02680 2.84363 R8 2.03255 -0.00082 0.00711 0.00000 0.00711 2.03965 R9 2.53242 -0.02314 -0.01925 0.00000 -0.01925 2.51317 R10 2.03046 0.00185 0.00570 0.00000 0.00570 2.03616 R11 2.47649 0.00967 -0.05696 0.00000 -0.05696 2.41953 R12 2.02624 0.00135 0.00285 0.00000 0.00285 2.02909 R13 2.02824 -0.00001 0.00421 0.00000 0.00421 2.03245 R14 2.03449 -0.00206 0.00842 0.00000 0.00842 2.04292 R15 2.03526 -0.00131 0.00894 0.00000 0.00894 2.04419 A1 1.89938 0.00016 -0.00759 0.00000 -0.00761 1.89177 A2 1.91106 -0.00319 0.00022 0.00000 -0.00006 1.91100 A3 1.89449 0.00105 -0.01092 0.00000 -0.01105 1.88344 A4 1.89860 -0.00030 -0.00810 0.00000 -0.00806 1.89054 A5 1.96664 -0.00280 0.03779 0.00000 0.03787 2.00451 A6 1.89323 0.00499 -0.01176 0.00000 -0.01184 1.88139 A7 1.88135 0.00189 -0.01973 0.00000 -0.01966 1.86169 A8 1.90547 -0.00028 -0.00359 0.00000 -0.00401 1.90146 A9 1.97232 -0.00355 0.04159 0.00000 0.04154 2.01387 A10 1.90582 -0.00161 -0.00333 0.00000 -0.00365 1.90217 A11 1.89699 0.00059 -0.00911 0.00000 -0.00874 1.88825 A12 1.90101 0.00293 -0.00660 0.00000 -0.00703 1.89398 A13 2.03581 -0.00091 -0.03818 0.00000 -0.03818 1.99763 A14 2.13765 0.00305 0.02650 0.00000 0.02650 2.16415 A15 2.10972 -0.00214 0.01167 0.00000 0.01167 2.12139 A16 2.03689 -0.00387 -0.03744 0.00000 -0.03744 1.99945 A17 2.16114 0.00326 0.04234 0.00000 0.04234 2.20348 A18 2.08515 0.00061 -0.00490 0.00000 -0.00490 2.08025 A19 2.10983 0.00237 0.00774 0.00000 0.00774 2.11756 A20 2.11496 0.00158 0.01520 0.00000 0.01520 2.13016 A21 2.05840 -0.00395 -0.02294 0.00000 -0.02294 2.03545 A22 2.12544 0.00027 0.01827 0.00000 0.01827 2.14371 A23 2.11313 0.00130 0.01397 0.00000 0.01397 2.12710 A24 2.04461 -0.00157 -0.03224 0.00000 -0.03224 2.01238 D1 -1.02768 0.00206 0.01325 0.00000 0.01306 -1.01462 D2 1.04058 0.00106 -0.00434 0.00000 -0.00435 1.03623 D3 -3.12425 0.00223 0.01188 0.00000 0.01207 -3.11218 D4 1.04603 0.00022 -0.00070 0.00000 -0.00086 1.04518 D5 3.11429 -0.00078 -0.01828 0.00000 -0.01826 3.09603 D6 -1.05054 0.00039 -0.00207 0.00000 -0.00184 -1.05238 D7 -3.09233 -0.00029 0.03330 0.00000 0.03309 -3.05924 D8 -1.02407 -0.00129 0.01572 0.00000 0.01568 -1.00838 D9 1.09428 -0.00012 0.03193 0.00000 0.03211 1.12639 D10 2.79407 0.00058 -0.00028 0.00000 -0.00036 2.79370 D11 -0.34425 -0.00021 0.00192 0.00000 0.00179 -0.34246 D12 0.68912 0.00145 -0.00736 0.00000 -0.00734 0.68178 D13 -2.44919 0.00065 -0.00517 0.00000 -0.00519 -2.45439 D14 -1.41399 0.00019 -0.01321 0.00000 -0.01308 -1.42706 D15 1.73088 -0.00061 -0.01102 0.00000 -0.01093 1.71995 D16 1.08583 0.00041 -0.01068 0.00000 -0.01069 1.07513 D17 -2.05467 0.00026 -0.00994 0.00000 -0.00997 -2.06464 D18 -1.00177 -0.00013 -0.00608 0.00000 -0.00607 -1.00784 D19 2.14092 -0.00027 -0.00535 0.00000 -0.00535 2.13557 D20 -3.07649 -0.00023 0.00719 0.00000 0.00721 -3.06928 D21 0.06620 -0.00037 0.00792 0.00000 0.00793 0.07413 D22 -2.67807 -0.01578 -0.29524 0.00000 -0.29528 -2.97334 D23 0.46423 -0.01606 -0.29477 0.00000 -0.29480 0.16943 D24 0.46694 -0.01661 -0.29293 0.00000 -0.29289 0.17404 D25 -2.67395 -0.01689 -0.29245 0.00000 -0.29242 -2.96636 D26 -0.00137 0.00025 -0.00093 0.00000 -0.00093 -0.00231 D27 3.13708 0.00045 -0.00304 0.00000 -0.00305 3.13403 D28 3.14134 0.00010 -0.00017 0.00000 -0.00016 3.14118 D29 -0.00338 0.00030 -0.00228 0.00000 -0.00227 -0.00566 Item Value Threshold Converged? Maximum Force 0.023139 0.000450 NO RMS Force 0.005285 0.000300 NO Maximum Displacement 0.364564 0.001800 NO RMS Displacement 0.092809 0.001200 NO Predicted change in Energy=-1.011306D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257012 1.288191 0.018544 2 1 0 -0.928533 1.829839 0.911993 3 1 0 -2.356876 1.308205 -0.014857 4 6 0 -0.713374 2.009096 -1.257905 5 1 0 -1.097487 3.035977 -1.226863 6 1 0 0.375118 2.036186 -1.212409 7 6 0 -0.650700 -0.088125 0.062714 8 1 0 -1.149868 -0.816432 -0.558069 9 6 0 -1.121723 1.394285 -2.569256 10 1 0 -2.184354 1.383581 -2.747258 11 6 0 -0.335751 0.901764 -3.451860 12 1 0 0.728576 0.894888 -3.310090 13 1 0 -0.702921 0.471334 -4.366558 14 6 0 0.407610 -0.411148 0.800483 15 1 0 0.920411 -1.358208 0.706607 16 1 0 0.814531 0.263422 1.541787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095232 0.000000 3 H 1.100552 1.780818 0.000000 4 C 1.563511 2.187895 2.176583 0.000000 5 H 2.152032 2.461305 2.457685 1.096809 0.000000 6 H 2.176830 2.501034 3.070484 1.089779 1.779987 7 C 1.504598 2.115905 2.206081 2.479173 3.409200 8 H 2.184812 3.035263 2.503204 2.943451 3.910381 9 C 2.593505 3.513705 2.838656 1.504787 2.120791 10 H 2.918685 3.894401 2.738880 2.184772 2.494653 11 C 3.611336 4.500659 4.007883 2.486408 3.175802 12 H 3.895773 4.630997 4.533145 2.744475 3.501228 13 H 4.494818 5.455230 4.730034 3.468219 4.073175 14 C 2.504027 2.611463 3.356089 3.369146 4.272952 15 H 3.495430 3.691128 4.286126 4.226973 5.207598 16 H 2.767980 2.426639 3.684092 3.635952 4.359851 6 7 8 9 10 6 H 0.000000 7 C 2.681593 0.000000 8 H 3.300177 1.079339 0.000000 9 C 2.119811 3.057233 2.988801 0.000000 10 H 3.054922 3.523345 3.271508 1.077490 0.000000 11 C 2.609097 3.664875 3.462514 1.280359 2.036159 12 H 2.414075 3.774191 3.745768 2.054711 3.006786 13 H 3.682333 4.464770 4.045082 2.063378 2.376756 14 C 3.168948 1.329911 2.106099 4.117473 4.746135 15 H 3.937243 2.120400 2.485756 4.741077 5.393159 16 H 3.304751 2.111432 3.071538 4.682799 5.352007 11 12 13 14 15 11 C 0.000000 12 H 1.073750 0.000000 13 H 1.075525 1.828853 0.000000 14 C 4.512066 4.324992 5.358205 0.000000 15 H 4.896761 4.609457 5.632001 1.081064 0.000000 16 H 5.164024 4.893552 6.103641 1.081740 1.827134 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 -0.760288 1.067553 -0.233788 2 1 0 -1.461664 1.621966 0.398851 3 1 0 -0.555722 1.667246 -1.133642 4 6 0 0.585107 0.861091 0.535531 5 1 0 0.955905 1.860295 0.794552 6 1 0 0.386669 0.307681 1.453124 7 6 0 -1.350983 -0.290442 -0.499759 8 1 0 -0.939586 -0.795963 -1.360092 9 6 0 1.663266 0.144166 -0.231264 10 1 0 1.986571 0.648342 -1.126956 11 6 0 2.201847 -0.973463 0.085211 12 1 0 1.906165 -1.504937 0.970110 13 1 0 2.965849 -1.430084 -0.518571 14 6 0 -2.305641 -0.844385 0.242157 15 1 0 -2.610931 -1.875369 0.130033 16 1 0 -2.833099 -0.286298 1.004056 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3221396 2.0870970 1.7679013 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9851035768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.685210107 A.U. after 13 cycles Convg = 0.6020D-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 0.002307047 0.004666533 0.000192637 2 1 -0.004245548 0.001569917 -0.008467652 3 1 0.011116436 -0.006610826 0.001980726 4 6 0.003814981 0.015698385 0.003979989 5 1 0.005574985 -0.004062717 -0.001509605 6 1 -0.004701564 0.002164884 0.003131918 7 6 -0.001154171 -0.012929728 0.012916944 8 1 0.010478038 0.000604444 -0.003514509 9 6 -0.042917121 0.014392031 0.037514422 10 1 -0.001325847 0.000062071 0.000317225 11 6 0.033570961 -0.019545257 -0.034076004 12 1 0.001519243 -0.001412194 -0.001757014 13 1 0.001586833 0.001205029 0.000600221 14 6 -0.008579964 0.001457905 -0.006076584 15 1 -0.007903822 0.002135090 0.002646486 16 1 0.000859513 0.000604431 -0.007879202 ------------------------------------------------------------------- Cartesian Forces: Max 0.042917121 RMS 0.012501417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054400539 RMS 0.008246159 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01263 0.01292 Eigenvalues --- 0.02679 0.02681 0.02681 0.03394 0.03747 Eigenvalues --- 0.04520 0.05319 0.05552 0.08335 0.09553 Eigenvalues --- 0.12352 0.13049 0.15559 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16082 0.21221 0.21991 Eigenvalues --- 0.22009 0.22501 0.28142 0.28519 0.28542 Eigenvalues --- 0.36683 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37300 Eigenvalues --- 0.52963 0.584531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.43513448D-02 EMin= 2.36711544D-03 Quartic linear search produced a step of 0.00528. Iteration 1 RMS(Cart)= 0.05815575 RMS(Int)= 0.00230022 Iteration 2 RMS(Cart)= 0.00264129 RMS(Int)= 0.00041320 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00041317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06969 -0.00740 0.00010 -0.01867 -0.01857 2.05112 R2 2.07974 -0.01129 0.00012 -0.02843 -0.02831 2.05143 R3 2.95461 -0.00378 0.00009 -0.01254 -0.01245 2.94216 R4 2.84328 0.00484 -0.00014 0.01537 0.01523 2.85851 R5 2.07267 -0.00580 0.00011 -0.01473 -0.01463 2.05804 R6 2.05938 -0.00451 0.00008 -0.01145 -0.01137 2.04801 R7 2.84363 0.00195 -0.00014 0.00627 0.00613 2.84976 R8 2.03965 -0.00323 0.00004 -0.00823 -0.00819 2.03146 R9 2.51317 -0.01973 -0.00010 -0.03490 -0.03500 2.47817 R10 2.03616 0.00125 0.00003 0.00300 0.00303 2.03920 R11 2.41953 0.05440 -0.00030 0.09418 0.09388 2.51341 R12 2.02909 0.00128 0.00002 0.00314 0.00315 2.03225 R13 2.03245 -0.00153 0.00002 -0.00387 -0.00384 2.02861 R14 2.04292 -0.00585 0.00004 -0.01473 -0.01469 2.02823 R15 2.04419 -0.00470 0.00005 -0.01190 -0.01185 2.03234 A1 1.89177 0.00152 -0.00004 -0.00727 -0.00702 1.88475 A2 1.91100 -0.00669 0.00000 -0.02448 -0.02606 1.88494 A3 1.88344 0.00225 -0.00006 0.04157 0.04139 1.92483 A4 1.89054 0.00025 -0.00004 0.00475 0.00548 1.89602 A5 2.00451 -0.00979 0.00020 -0.06905 -0.06851 1.93601 A6 1.88139 0.01226 -0.00006 0.05469 0.05432 1.93571 A7 1.86169 0.00645 -0.00010 0.03319 0.03332 1.89501 A8 1.90146 0.00124 -0.00002 -0.00553 -0.00526 1.89620 A9 2.01387 -0.01410 0.00022 -0.05719 -0.05674 1.95712 A10 1.90217 -0.00353 -0.00002 -0.01772 -0.01797 1.88420 A11 1.88825 0.00276 -0.00005 0.01132 0.01162 1.89987 A12 1.89398 0.00731 -0.00004 0.03626 0.03579 1.92976 A13 1.99763 0.00608 -0.00020 0.03289 0.03231 2.02994 A14 2.16415 -0.00124 0.00014 -0.00521 -0.00543 2.15872 A15 2.12139 -0.00483 0.00006 -0.02744 -0.02771 2.09369 A16 1.99945 0.00178 -0.00020 0.00669 0.00648 2.00593 A17 2.20348 -0.00460 0.00022 -0.01914 -0.01893 2.18455 A18 2.08025 0.00282 -0.00003 0.01246 0.01242 2.09267 A19 2.11756 0.00247 0.00004 0.01362 0.01364 2.13121 A20 2.13016 -0.00014 0.00008 -0.00082 -0.00076 2.12940 A21 2.03545 -0.00233 -0.00012 -0.01275 -0.01289 2.02257 A22 2.14371 -0.00243 0.00010 -0.01359 -0.01351 2.13020 A23 2.12710 -0.00041 0.00007 -0.00230 -0.00225 2.12485 A24 2.01238 0.00284 -0.00017 0.01591 0.01572 2.02810 D1 -1.01462 0.00259 0.00007 0.04521 0.04495 -0.96967 D2 1.03623 0.00259 -0.00002 0.03952 0.03911 1.07535 D3 -3.11218 0.00319 0.00006 0.04243 0.04260 -3.06957 D4 1.04518 0.00079 0.00000 0.02543 0.02521 1.07039 D5 3.09603 0.00079 -0.00010 0.01974 0.01937 3.11540 D6 -1.05238 0.00139 -0.00001 0.02264 0.02287 -1.02951 D7 -3.05924 -0.00335 0.00017 -0.02180 -0.02146 -3.08070 D8 -1.00838 -0.00336 0.00008 -0.02749 -0.02730 -1.03569 D9 1.12639 -0.00275 0.00017 -0.02458 -0.02381 1.10258 D10 2.79370 0.00052 0.00000 0.05079 0.05021 2.84392 D11 -0.34246 -0.00086 0.00001 0.00193 0.00071 -0.34175 D12 0.68178 0.00334 -0.00004 0.07484 0.07487 0.75665 D13 -2.45439 0.00196 -0.00003 0.02598 0.02537 -2.42902 D14 -1.42706 0.00043 -0.00007 0.07369 0.07510 -1.35196 D15 1.71995 -0.00095 -0.00006 0.02483 0.02560 1.74556 D16 1.07513 0.00142 -0.00006 0.01657 0.01677 1.09191 D17 -2.06464 0.00110 -0.00005 0.00521 0.00544 -2.05919 D18 -1.00784 0.00022 -0.00003 0.00262 0.00267 -1.00517 D19 2.13557 -0.00010 -0.00003 -0.00873 -0.00866 2.12691 D20 -3.06928 -0.00115 0.00004 -0.00256 -0.00289 -3.07217 D21 0.07413 -0.00147 0.00004 -0.01392 -0.01422 0.05991 D22 -2.97334 -0.00419 -0.00156 -0.10738 -0.10942 -3.08276 D23 0.16943 -0.00464 -0.00156 -0.11782 -0.11986 0.04958 D24 0.17404 -0.00570 -0.00155 -0.15976 -0.16082 0.01322 D25 -2.96636 -0.00614 -0.00154 -0.17019 -0.17126 -3.13762 D26 -0.00231 0.00050 0.00000 0.01363 0.01364 0.01133 D27 3.13403 0.00095 -0.00002 0.02411 0.02411 -3.12504 D28 3.14118 0.00016 0.00000 0.00181 0.00179 -3.14021 D29 -0.00566 0.00062 -0.00001 0.01229 0.01227 0.00661 Item Value Threshold Converged? Maximum Force 0.054401 0.000450 NO RMS Force 0.008246 0.000300 NO Maximum Displacement 0.207834 0.001800 NO RMS Displacement 0.057950 0.001200 NO Predicted change in Energy=-8.164033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223477 1.289440 0.000865 2 1 0 -0.935208 1.855777 0.880790 3 1 0 -2.307875 1.252731 -0.033786 4 6 0 -0.711336 2.056035 -1.253747 5 1 0 -1.105470 3.070880 -1.225085 6 1 0 0.369703 2.115968 -1.205789 7 6 0 -0.637334 -0.103838 0.058698 8 1 0 -1.076551 -0.833103 -0.597728 9 6 0 -1.149032 1.399348 -2.538789 10 1 0 -2.216784 1.363803 -2.690743 11 6 0 -0.331303 0.894332 -3.458182 12 1 0 0.737784 0.909676 -3.342677 13 1 0 -0.698492 0.450295 -4.363935 14 6 0 0.381759 -0.433365 0.815402 15 1 0 0.810430 -1.417158 0.796758 16 1 0 0.840832 0.272032 1.484954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085405 0.000000 3 H 1.085572 1.756226 0.000000 4 C 1.556923 2.155567 2.163918 0.000000 5 H 2.165735 2.437247 2.484077 1.089070 0.000000 6 H 2.162726 2.474732 3.047654 1.083760 1.757374 7 C 1.512657 2.145846 2.153959 2.528446 3.456311 8 H 2.210224 3.071818 2.486944 2.985107 3.954174 9 C 2.543121 3.456525 2.763957 1.508028 2.126437 10 H 2.870007 3.826267 2.660837 2.193289 2.509438 11 C 3.594035 4.485059 3.970110 2.520617 3.213007 12 H 3.894873 4.640224 4.510265 2.788855 3.542963 13 H 4.475628 5.434938 4.688732 3.500262 4.109194 14 C 2.491649 2.641751 3.286057 3.416628 4.319163 15 H 3.477915 3.710312 4.188309 4.310848 5.282140 16 H 2.738433 2.455113 3.630799 3.618339 4.354992 6 7 8 9 10 6 H 0.000000 7 C 2.746013 0.000000 8 H 3.340420 1.075004 0.000000 9 C 2.144059 3.044395 2.959191 0.000000 10 H 3.075834 3.494002 3.241487 1.079096 0.000000 11 C 2.656516 3.668574 3.423685 1.330039 2.089115 12 H 2.481314 3.806246 3.723417 2.108575 3.059529 13 H 3.726847 4.457631 3.996793 2.105907 2.437064 14 C 3.253376 1.311389 2.069636 4.117372 4.719670 15 H 4.085023 2.089393 2.417934 4.785193 5.390772 16 H 3.295779 2.088172 3.038955 4.628273 5.289369 11 12 13 14 15 11 C 0.000000 12 H 1.075418 0.000000 13 H 1.073492 1.821232 0.000000 14 C 4.531528 4.384077 5.364077 0.000000 15 H 4.975042 4.749142 5.691833 1.073291 0.000000 16 H 5.118178 4.870650 6.050685 1.075469 1.824253 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 -0.736796 1.040841 -0.246754 2 1 0 -1.401787 1.663058 0.343787 3 1 0 -0.551506 1.547921 -1.188563 4 6 0 0.610755 0.911878 0.522327 5 1 0 0.992942 1.911807 0.722695 6 1 0 0.421621 0.429522 1.474218 7 6 0 -1.358442 -0.318600 -0.478287 8 1 0 -0.933432 -0.908159 -1.270386 9 6 0 1.642972 0.144267 -0.264724 10 1 0 1.934818 0.600210 -1.198207 11 6 0 2.196504 -1.004365 0.113763 12 1 0 1.931294 -1.490261 1.035768 13 1 0 2.939491 -1.501074 -0.480908 14 6 0 -2.328613 -0.809183 0.255087 15 1 0 -2.714701 -1.798687 0.100908 16 1 0 -2.777019 -0.243364 1.052216 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2569029 2.0834423 1.7621514 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5302789559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.691413315 A.U. after 11 cycles Convg = 0.9226D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001679264 0.001965990 -0.002319085 2 1 -0.000773790 -0.001881139 0.000479004 3 1 0.000080197 -0.001225109 0.000947172 4 6 -0.000182178 0.000005277 0.000158728 5 1 0.000577891 -0.001251452 0.000459132 6 1 -0.000330583 -0.000369769 -0.000750866 7 6 -0.005498020 0.003549913 -0.002566695 8 1 0.000587087 0.000871805 -0.000754134 9 6 0.009565375 -0.005458420 -0.012651462 10 1 0.001578681 -0.000692081 -0.000937803 11 6 -0.009863050 0.006361780 0.011478118 12 1 -0.001104758 0.000817614 0.001184171 13 1 -0.001154739 -0.000262384 0.000662825 14 6 0.005295211 -0.001705039 0.004107787 15 1 -0.000635375 -0.000427719 0.000674944 16 1 0.000178786 -0.000299269 -0.000171837 ------------------------------------------------------------------- Cartesian Forces: Max 0.012651462 RMS 0.003768708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019290535 RMS 0.002619920 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.20D-03 DEPred=-8.16D-03 R= 7.60D-01 SS= 1.41D+00 RLast= 3.72D-01 DXNew= 8.4853D-01 1.1169D+00 Trust test= 7.60D-01 RLast= 3.72D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01266 0.01282 Eigenvalues --- 0.02681 0.02681 0.02693 0.03662 0.04023 Eigenvalues --- 0.04293 0.05357 0.05421 0.08806 0.09074 Eigenvalues --- 0.12639 0.12860 0.15446 0.15986 0.15998 Eigenvalues --- 0.16000 0.16001 0.16228 0.21182 0.21606 Eigenvalues --- 0.21985 0.22126 0.28125 0.28512 0.28578 Eigenvalues --- 0.36142 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37306 Eigenvalues --- 0.52985 0.714441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.41516771D-03 EMin= 2.36145628D-03 Quartic linear search produced a step of -0.10888. Iteration 1 RMS(Cart)= 0.11160698 RMS(Int)= 0.00564025 Iteration 2 RMS(Cart)= 0.00855926 RMS(Int)= 0.00007638 Iteration 3 RMS(Cart)= 0.00003178 RMS(Int)= 0.00007132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05112 -0.00080 0.00202 -0.00463 -0.00261 2.04851 R2 2.05143 -0.00007 0.00308 -0.00446 -0.00138 2.05005 R3 2.94216 -0.00040 0.00136 -0.00281 -0.00145 2.94071 R4 2.85851 -0.00181 -0.00166 -0.00324 -0.00490 2.85361 R5 2.05804 -0.00136 0.00159 -0.00522 -0.00362 2.05442 R6 2.04801 -0.00038 0.00124 -0.00247 -0.00124 2.04677 R7 2.84976 0.00018 -0.00067 0.00118 0.00051 2.85027 R8 2.03146 -0.00037 0.00089 -0.00205 -0.00116 2.03030 R9 2.47817 0.00703 0.00381 0.00559 0.00940 2.48756 R10 2.03920 -0.00141 -0.00033 -0.00262 -0.00295 2.03624 R11 2.51341 -0.01929 -0.01022 -0.01600 -0.02622 2.48719 R12 2.03225 -0.00096 -0.00034 -0.00164 -0.00198 2.03027 R13 2.02861 -0.00006 0.00042 -0.00070 -0.00028 2.02833 R14 2.02823 0.00013 0.00160 -0.00199 -0.00039 2.02784 R15 2.03234 -0.00023 0.00129 -0.00230 -0.00101 2.03133 A1 1.88475 -0.00018 0.00076 -0.00658 -0.00600 1.87875 A2 1.88494 0.00168 0.00284 0.01588 0.01886 1.90380 A3 1.92483 -0.00173 -0.00451 -0.00213 -0.00687 1.91797 A4 1.89602 -0.00009 -0.00060 0.00128 0.00066 1.89667 A5 1.93601 -0.00104 0.00746 -0.02464 -0.01725 1.91876 A6 1.93571 0.00141 -0.00591 0.01669 0.01077 1.94648 A7 1.89501 -0.00039 -0.00363 0.00269 -0.00096 1.89405 A8 1.89620 0.00049 0.00057 0.00255 0.00309 1.89928 A9 1.95712 0.00001 0.00618 -0.00929 -0.00313 1.95399 A10 1.88420 0.00007 0.00196 -0.00188 0.00010 1.88430 A11 1.89987 0.00023 -0.00127 0.00262 0.00131 1.90118 A12 1.92976 -0.00041 -0.00390 0.00352 -0.00033 1.92943 A13 2.02994 -0.00129 -0.00352 -0.00072 -0.00422 2.02572 A14 2.15872 0.00163 0.00059 0.00619 0.00680 2.16552 A15 2.09369 -0.00033 0.00302 -0.00522 -0.00219 2.09150 A16 2.00593 0.00179 -0.00071 0.00974 0.00897 2.01490 A17 2.18455 -0.00080 0.00206 -0.00563 -0.00363 2.18092 A18 2.09267 -0.00099 -0.00135 -0.00394 -0.00536 2.08731 A19 2.13121 -0.00125 -0.00149 -0.00425 -0.00574 2.12546 A20 2.12940 -0.00062 0.00008 -0.00323 -0.00316 2.12624 A21 2.02257 0.00187 0.00140 0.00751 0.00890 2.03147 A22 2.13020 -0.00029 0.00147 -0.00350 -0.00210 2.12810 A23 2.12485 0.00043 0.00024 0.00223 0.00242 2.12727 A24 2.02810 -0.00013 -0.00171 0.00142 -0.00035 2.02775 D1 -0.96967 -0.00006 -0.00489 0.06731 0.06251 -0.90715 D2 1.07535 0.00008 -0.00426 0.06797 0.06381 1.13916 D3 -3.06957 -0.00009 -0.00464 0.06807 0.06348 -3.00609 D4 1.07039 0.00059 -0.00275 0.06883 0.06611 1.13650 D5 3.11540 0.00073 -0.00211 0.06948 0.06740 -3.10038 D6 -1.02951 0.00056 -0.00249 0.06959 0.06707 -0.96244 D7 -3.08070 0.00013 0.00234 0.04962 0.05188 -3.02882 D8 -1.03569 0.00027 0.00297 0.05027 0.05318 -0.98251 D9 1.10258 0.00010 0.00259 0.05038 0.05285 1.15542 D10 2.84392 -0.00085 -0.00547 0.14483 0.13952 2.98344 D11 -0.34175 -0.00052 -0.00008 0.15129 0.15143 -0.19032 D12 0.75665 0.00117 -0.00815 0.17025 0.16201 0.91866 D13 -2.42902 0.00149 -0.00276 0.17671 0.17392 -2.25509 D14 -1.35196 0.00103 -0.00818 0.17399 0.16564 -1.18632 D15 1.74556 0.00136 -0.00279 0.18044 0.17755 1.92311 D16 1.09191 -0.00038 -0.00183 -0.00217 -0.00406 1.08785 D17 -2.05919 -0.00001 -0.00059 0.01823 0.01764 -2.04155 D18 -1.00517 -0.00005 -0.00029 -0.00142 -0.00175 -1.00693 D19 2.12691 0.00032 0.00094 0.01898 0.01994 2.14686 D20 -3.07217 -0.00004 0.00031 -0.00281 -0.00249 -3.07466 D21 0.05991 0.00033 0.00155 0.01759 0.01921 0.07912 D22 -3.08276 -0.00103 0.01191 -0.04523 -0.03327 -3.11604 D23 0.04958 -0.00029 0.01305 -0.02434 -0.01124 0.03834 D24 0.01322 -0.00071 0.01751 -0.03843 -0.02097 -0.00775 D25 -3.13762 0.00003 0.01865 -0.01754 0.00106 -3.13656 D26 0.01133 -0.00033 -0.00148 -0.01308 -0.01452 -0.00319 D27 -3.12504 -0.00070 -0.00262 -0.02223 -0.02481 3.13334 D28 -3.14021 0.00007 -0.00020 0.00832 0.00808 -3.13213 D29 0.00661 -0.00030 -0.00134 -0.00082 -0.00220 0.00440 Item Value Threshold Converged? Maximum Force 0.019291 0.000450 NO RMS Force 0.002620 0.000300 NO Maximum Displacement 0.410289 0.001800 NO RMS Displacement 0.110059 0.001200 NO Predicted change in Energy=-9.810734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170869 1.278601 -0.028681 2 1 0 -0.914848 1.843811 0.860195 3 1 0 -2.251791 1.193661 -0.064355 4 6 0 -0.690926 2.061426 -1.285047 5 1 0 -1.074133 3.077104 -1.226323 6 1 0 0.390963 2.111413 -1.273412 7 6 0 -0.548361 -0.095508 0.039190 8 1 0 -0.859684 -0.792674 -0.716689 9 6 0 -1.177905 1.427916 -2.564299 10 1 0 -2.247920 1.397104 -2.687559 11 6 0 -0.401272 0.918052 -3.496588 12 1 0 0.669253 0.922155 -3.405855 13 1 0 -0.803034 0.471717 -4.386217 14 6 0 0.353092 -0.453679 0.929080 15 1 0 0.790084 -1.433752 0.931497 16 1 0 0.684996 0.215504 1.702069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084025 0.000000 3 H 1.084841 1.750687 0.000000 4 C 1.556155 2.167848 2.163193 0.000000 5 H 2.162942 2.428980 2.506872 1.087151 0.000000 6 H 2.163851 2.515757 3.047661 1.083106 1.755359 7 C 1.510066 2.137597 2.138774 2.535014 3.455927 8 H 2.204624 3.072566 2.511778 2.915029 3.909079 9 C 2.540020 3.459672 2.730902 1.508299 2.126210 10 H 2.871187 3.816175 2.631084 2.198316 2.517020 11 C 3.570526 4.483565 3.909042 2.506415 3.204427 12 H 3.862435 4.643061 4.446554 2.765113 3.526125 13 H 4.446851 5.424020 4.615040 3.486689 4.104445 14 C 2.498110 2.625048 3.238219 3.509713 4.375976 15 H 3.481973 3.695172 4.141017 4.395763 5.336602 16 H 2.751346 2.433030 3.563954 3.771400 4.456319 6 7 8 9 10 6 H 0.000000 7 C 2.734183 0.000000 8 H 3.210573 1.074390 0.000000 9 C 2.143572 3.081445 2.906191 0.000000 10 H 3.077947 3.542817 3.256786 1.077533 0.000000 11 C 2.644666 3.681123 3.296144 1.316163 2.072228 12 H 2.457457 3.792962 3.536934 2.091890 3.041616 13 H 3.715345 4.468873 3.881666 2.091467 2.414431 14 C 3.381139 1.316361 2.072269 4.253004 4.823976 15 H 4.193938 2.092497 2.418519 4.927749 5.508247 16 H 3.540397 2.093578 3.041850 4.810638 5.409900 11 12 13 14 15 11 C 0.000000 12 H 1.074371 0.000000 13 H 1.073344 1.825276 0.000000 14 C 4.694385 4.559006 5.517732 0.000000 15 H 5.153469 4.937360 5.869149 1.073085 0.000000 16 H 5.357200 5.156598 6.272727 1.074932 1.823423 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 -0.710164 0.992834 -0.267446 2 1 0 -1.377420 1.666278 0.258247 3 1 0 -0.524156 1.414458 -1.249543 4 6 0 0.639415 0.909902 0.502864 5 1 0 1.002254 1.920393 0.673607 6 1 0 0.463298 0.450717 1.467877 7 6 0 -1.354538 -0.365993 -0.404076 8 1 0 -0.846413 -1.067689 -1.039487 9 6 0 1.682141 0.139267 -0.267727 10 1 0 1.965887 0.565249 -1.215938 11 6 0 2.234242 -0.987361 0.129989 12 1 0 1.971156 -1.447386 1.064566 13 1 0 2.968039 -1.498518 -0.463583 14 6 0 -2.452019 -0.728523 0.225936 15 1 0 -2.867999 -1.712136 0.121164 16 1 0 -2.989112 -0.052123 0.865854 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6773429 1.9927125 1.7054461 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1164027510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692429206 A.U. after 13 cycles Convg = 0.3506D-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 0.000681864 -0.000092434 -0.001562755 2 1 0.000310540 -0.000124326 0.000146792 3 1 -0.001223076 -0.000105327 0.000246309 4 6 -0.001051129 0.000066132 0.001134369 5 1 0.000182772 -0.000146756 0.000493566 6 1 0.000181056 -0.000111792 -0.000657676 7 6 0.000961865 0.001311335 0.000631158 8 1 0.000102860 0.000352204 -0.000736792 9 6 0.000118670 -0.000904024 -0.000074039 10 1 0.000159385 0.000461339 0.000122636 11 6 0.000090737 -0.000504255 0.000041733 12 1 0.000017479 0.000233259 -0.000140618 13 1 0.000021640 0.000110385 -0.000195757 14 6 -0.000920812 -0.000420116 0.001051201 15 1 0.000031219 -0.000312714 -0.000171252 16 1 0.000334932 0.000187089 -0.000328874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562755 RMS 0.000568303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001218805 RMS 0.000363971 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 Update second derivatives using D2CorX and points 5 6 DE= -1.02D-03 DEPred=-9.81D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 4.44D-01 DXNew= 1.4270D+00 1.3326D+00 Trust test= 1.04D+00 RLast= 4.44D-01 DXMaxT set to 1.33D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00237 0.00243 0.01269 0.01289 Eigenvalues --- 0.02675 0.02682 0.02767 0.03635 0.04046 Eigenvalues --- 0.04264 0.05356 0.05370 0.08861 0.09048 Eigenvalues --- 0.12673 0.12811 0.15552 0.15976 0.15999 Eigenvalues --- 0.16000 0.16050 0.16229 0.21203 0.21375 Eigenvalues --- 0.22070 0.22100 0.28137 0.28411 0.28535 Eigenvalues --- 0.36333 0.37208 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37265 Eigenvalues --- 0.52965 0.738681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.27360798D-04 EMin= 2.06267252D-03 Quartic linear search produced a step of 0.29336. Iteration 1 RMS(Cart)= 0.08759963 RMS(Int)= 0.00413800 Iteration 2 RMS(Cart)= 0.00632609 RMS(Int)= 0.00003200 Iteration 3 RMS(Cart)= 0.00001902 RMS(Int)= 0.00002828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04851 0.00013 -0.00077 0.00121 0.00045 2.04896 R2 2.05005 0.00122 -0.00041 0.00471 0.00431 2.05436 R3 2.94071 -0.00107 -0.00043 -0.00412 -0.00455 2.93616 R4 2.85361 -0.00079 -0.00144 -0.00298 -0.00442 2.84919 R5 2.05442 -0.00017 -0.00106 0.00043 -0.00063 2.05379 R6 2.04677 0.00017 -0.00036 0.00106 0.00070 2.04747 R7 2.85027 0.00033 0.00015 0.00088 0.00103 2.85130 R8 2.03030 0.00026 -0.00034 0.00121 0.00087 2.03118 R9 2.48756 0.00014 0.00276 -0.00192 0.00084 2.48840 R10 2.03624 -0.00019 -0.00087 0.00007 -0.00079 2.03545 R11 2.48719 0.00035 -0.00769 0.00525 -0.00244 2.48474 R12 2.03027 0.00001 -0.00058 0.00048 -0.00010 2.03016 R13 2.02833 0.00011 -0.00008 0.00048 0.00040 2.02873 R14 2.02784 0.00030 -0.00011 0.00118 0.00106 2.02890 R15 2.03133 -0.00002 -0.00030 0.00026 -0.00003 2.03129 A1 1.87875 -0.00001 -0.00176 0.00129 -0.00052 1.87823 A2 1.90380 0.00035 0.00553 -0.00026 0.00527 1.90907 A3 1.91797 -0.00033 -0.00201 -0.00323 -0.00532 1.91265 A4 1.89667 -0.00008 0.00019 -0.00017 0.00004 1.89671 A5 1.91876 0.00014 -0.00506 0.00475 -0.00032 1.91844 A6 1.94648 -0.00007 0.00316 -0.00226 0.00089 1.94737 A7 1.89405 -0.00033 -0.00028 -0.00259 -0.00287 1.89118 A8 1.89928 0.00057 0.00091 0.00379 0.00469 1.90397 A9 1.95399 -0.00024 -0.00092 -0.00049 -0.00141 1.95258 A10 1.88430 -0.00003 0.00003 0.00032 0.00036 1.88466 A11 1.90118 0.00050 0.00038 0.00507 0.00546 1.90664 A12 1.92943 -0.00046 -0.00010 -0.00604 -0.00613 1.92331 A13 2.02572 -0.00095 -0.00124 -0.00614 -0.00741 2.01831 A14 2.16552 0.00095 0.00200 0.00478 0.00675 2.17227 A15 2.09150 0.00000 -0.00064 0.00164 0.00096 2.09246 A16 2.01490 -0.00046 0.00263 -0.00558 -0.00301 2.01188 A17 2.18092 0.00030 -0.00107 0.00322 0.00210 2.18301 A18 2.08731 0.00016 -0.00157 0.00260 0.00097 2.08828 A19 2.12546 -0.00001 -0.00169 0.00122 -0.00051 2.12496 A20 2.12624 0.00007 -0.00093 0.00147 0.00050 2.12673 A21 2.03147 -0.00005 0.00261 -0.00261 -0.00004 2.03143 A22 2.12810 -0.00024 -0.00061 -0.00109 -0.00177 2.12633 A23 2.12727 0.00008 0.00071 0.00052 0.00116 2.12843 A24 2.02775 0.00016 -0.00010 0.00083 0.00066 2.02841 D1 -0.90715 0.00001 0.01834 0.01014 0.02850 -0.87865 D2 1.13916 0.00010 0.01872 0.01118 0.02992 1.16907 D3 -3.00609 -0.00025 0.01862 0.00585 0.02449 -2.98161 D4 1.13650 0.00014 0.01939 0.01145 0.03085 1.16734 D5 -3.10038 0.00023 0.01977 0.01249 0.03226 -3.06811 D6 -0.96244 -0.00011 0.01968 0.00716 0.02683 -0.93561 D7 -3.02882 0.00022 0.01522 0.01584 0.03104 -2.99778 D8 -0.98251 0.00031 0.01560 0.01687 0.03246 -0.95005 D9 1.15542 -0.00003 0.01550 0.01154 0.02703 1.18245 D10 2.98344 0.00018 0.04093 0.10704 0.14802 3.13145 D11 -0.19032 0.00031 0.04443 0.11700 0.16144 -0.02888 D12 0.91866 0.00030 0.04753 0.10454 0.15205 1.07071 D13 -2.25509 0.00044 0.05102 0.11449 0.16548 -2.08962 D14 -1.18632 0.00035 0.04859 0.10304 0.15164 -1.03468 D15 1.92311 0.00048 0.05209 0.11299 0.16506 2.08817 D16 1.08785 -0.00003 -0.00119 0.02366 0.02245 1.11030 D17 -2.04155 -0.00022 0.00518 0.00027 0.00546 -2.03609 D18 -1.00693 0.00020 -0.00051 0.02384 0.02330 -0.98362 D19 2.14686 0.00001 0.00585 0.00045 0.00632 2.15317 D20 -3.07466 0.00021 -0.00073 0.02392 0.02318 -3.05148 D21 0.07912 0.00001 0.00563 0.00053 0.00619 0.08531 D22 -3.11604 -0.00004 -0.00976 0.00038 -0.00940 -3.12544 D23 0.03834 -0.00049 -0.00330 -0.02510 -0.02842 0.00992 D24 -0.00775 0.00008 -0.00615 0.01056 0.00442 -0.00333 D25 -3.13656 -0.00037 0.00031 -0.01492 -0.01459 3.13203 D26 -0.00319 -0.00014 -0.00426 0.00183 -0.00241 -0.00561 D27 3.13334 0.00026 -0.00728 0.02237 0.01512 -3.13473 D28 -3.13213 -0.00033 0.00237 -0.02241 -0.02006 3.13100 D29 0.00440 0.00006 -0.00065 -0.00186 -0.00253 0.00188 Item Value Threshold Converged? Maximum Force 0.001219 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.368590 0.001800 NO RMS Displacement 0.086409 0.001200 NO Predicted change in Energy=-2.378446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129228 1.276751 -0.041401 2 1 0 -0.878851 1.848055 0.845475 3 1 0 -2.210131 1.163122 -0.065254 4 6 0 -0.683780 2.064037 -1.304686 5 1 0 -1.067678 3.077984 -1.229128 6 1 0 0.398201 2.116740 -1.326145 7 6 0 -0.471705 -0.078279 0.027917 8 1 0 -0.664635 -0.731947 -0.803229 9 6 0 -1.199717 1.430209 -2.573022 10 1 0 -2.271727 1.415701 -2.676738 11 6 0 -0.447345 0.919998 -3.523024 12 1 0 0.625048 0.925178 -3.458973 13 1 0 -0.870389 0.486132 -4.409206 14 6 0 0.312913 -0.476522 1.007589 15 1 0 0.771453 -1.447326 1.006805 16 1 0 0.535217 0.153020 1.850025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084262 0.000000 3 H 1.087121 1.752388 0.000000 4 C 1.553748 2.169768 2.162772 0.000000 5 H 2.158454 2.419165 2.515253 1.086819 0.000000 6 H 2.165453 2.533572 3.050021 1.083477 1.755620 7 C 1.507729 2.131884 2.138196 2.531862 3.449252 8 H 2.197976 3.069287 2.554301 2.840661 3.854790 9 C 2.537248 3.458854 2.716832 1.508842 2.130410 10 H 2.875694 3.812219 2.624393 2.196461 2.511672 11 C 3.565661 4.486789 3.888792 2.507140 3.209934 12 H 3.857575 4.652063 4.428565 2.766041 3.531586 13 H 4.446324 5.428312 4.595992 3.487499 4.107251 14 C 2.500822 2.617296 3.194554 3.576933 4.420797 15 H 3.483089 3.689046 4.105313 4.448636 5.372171 16 H 2.758738 2.425254 3.496504 3.884603 4.539369 6 7 8 9 10 6 H 0.000000 7 C 2.721824 0.000000 8 H 3.085139 1.074853 0.000000 9 C 2.139946 3.093610 2.844890 0.000000 10 H 3.073121 3.575921 3.271876 1.077113 0.000000 11 C 2.640723 3.688677 3.189581 1.314870 2.071302 12 H 2.453617 3.790541 3.385605 2.090390 3.040363 13 H 3.711262 4.490609 3.811708 2.090767 2.414392 14 C 3.489784 1.316807 2.073621 4.329486 4.882124 15 H 4.276042 2.092356 2.418747 4.998087 5.570130 16 H 3.736713 2.094628 3.043447 4.919812 5.474019 11 12 13 14 15 11 C 0.000000 12 H 1.074316 0.000000 13 H 1.073557 1.825386 0.000000 14 C 4.801533 4.691734 5.627483 0.000000 15 H 5.254431 5.058990 5.980558 1.073648 0.000000 16 H 5.515736 5.365609 6.423757 1.074914 1.824262 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 -0.702434 0.962296 -0.265721 2 1 0 -1.366606 1.658183 0.234521 3 1 0 -0.530430 1.336978 -1.271634 4 6 0 0.656223 0.914861 0.486563 5 1 0 1.004018 1.934537 0.629653 6 1 0 0.504762 0.472809 1.464096 7 6 0 -1.349527 -0.398087 -0.327964 8 1 0 -0.775245 -1.164418 -0.816069 9 6 0 1.696992 0.137587 -0.281064 10 1 0 1.975308 0.557731 -1.233005 11 6 0 2.264890 -0.974797 0.130003 12 1 0 2.019854 -1.418022 1.077455 13 1 0 3.006129 -1.483047 -0.457168 14 6 0 -2.527698 -0.686936 0.184342 15 1 0 -2.942599 -1.675584 0.128189 16 1 0 -3.125866 0.051285 0.686999 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9700556 1.9410550 1.6668932 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 217.8044366697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692638875 A.U. after 12 cycles Convg = 0.8445D-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 0.000298361 0.000016824 -0.000214131 2 1 -0.000169609 0.000351115 -0.000098695 3 1 0.000098446 -0.000133162 0.000069753 4 6 0.000065154 -0.000264337 0.000716265 5 1 0.000114347 -0.000091727 -0.000479328 6 1 0.000093595 0.000244196 0.000111511 7 6 0.000236154 -0.000795811 0.000838973 8 1 -0.000052389 -0.000040017 -0.000126182 9 6 -0.001664966 0.001800176 0.000966555 10 1 -0.000165125 -0.000444775 0.000226182 11 6 0.001207851 -0.000263657 -0.001714934 12 1 0.000148552 -0.000326692 0.000040893 13 1 0.000067205 -0.000279194 0.000202633 14 6 0.000237591 0.000313841 -0.000604802 15 1 -0.000278779 0.000012508 0.000005142 16 1 -0.000236388 -0.000099288 0.000060163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800176 RMS 0.000564142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002215105 RMS 0.000344020 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 6 7 DE= -2.10D-04 DEPred=-2.38D-04 R= 8.82D-01 SS= 1.41D+00 RLast= 4.00D-01 DXNew= 2.2411D+00 1.2011D+00 Trust test= 8.82D-01 RLast= 4.00D-01 DXMaxT set to 1.33D+00 Eigenvalues --- 0.00185 0.00242 0.00245 0.01269 0.01384 Eigenvalues --- 0.02679 0.02686 0.03034 0.03619 0.04105 Eigenvalues --- 0.04296 0.05362 0.05377 0.08874 0.09059 Eigenvalues --- 0.12687 0.13143 0.15564 0.15932 0.15999 Eigenvalues --- 0.16000 0.16044 0.16224 0.21111 0.21327 Eigenvalues --- 0.22091 0.22282 0.28090 0.28534 0.28730 Eigenvalues --- 0.36339 0.37146 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37258 0.37348 Eigenvalues --- 0.52956 0.746851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.59995837D-05. DIIS coeffs: 0.95339 0.04661 Iteration 1 RMS(Cart)= 0.02086515 RMS(Int)= 0.00021772 Iteration 2 RMS(Cart)= 0.00032298 RMS(Int)= 0.00001682 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001682 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04896 0.00007 -0.00002 0.00025 0.00023 2.04919 R2 2.05436 -0.00009 -0.00020 0.00059 0.00039 2.05476 R3 2.93616 0.00009 0.00021 -0.00058 -0.00036 2.93579 R4 2.84919 0.00051 0.00021 0.00085 0.00106 2.85025 R5 2.05379 -0.00016 0.00003 -0.00054 -0.00051 2.05327 R6 2.04747 0.00010 -0.00003 0.00038 0.00035 2.04782 R7 2.85130 0.00017 -0.00005 0.00076 0.00071 2.85201 R8 2.03118 0.00013 -0.00004 0.00049 0.00045 2.03163 R9 2.48840 -0.00064 -0.00004 -0.00098 -0.00102 2.48739 R10 2.03545 0.00015 0.00004 0.00021 0.00025 2.03569 R11 2.48474 0.00222 0.00011 0.00332 0.00343 2.48818 R12 2.03016 0.00015 0.00000 0.00035 0.00035 2.03052 R13 2.02873 -0.00008 -0.00002 -0.00013 -0.00015 2.02858 R14 2.02890 -0.00013 -0.00005 -0.00013 -0.00018 2.02872 R15 2.03129 -0.00006 0.00000 -0.00017 -0.00016 2.03113 A1 1.87823 0.00005 0.00002 -0.00121 -0.00119 1.87705 A2 1.90907 -0.00039 -0.00025 -0.00074 -0.00099 1.90808 A3 1.91265 0.00015 0.00025 0.00188 0.00213 1.91478 A4 1.89671 -0.00006 0.00000 -0.00070 -0.00070 1.89601 A5 1.91844 -0.00038 0.00001 -0.00245 -0.00244 1.91600 A6 1.94737 0.00062 -0.00004 0.00305 0.00301 1.95038 A7 1.89118 0.00035 0.00013 0.00134 0.00147 1.89265 A8 1.90397 -0.00001 -0.00022 0.00230 0.00208 1.90606 A9 1.95258 -0.00006 0.00007 -0.00009 -0.00003 1.95255 A10 1.88466 -0.00012 -0.00002 -0.00150 -0.00152 1.88315 A11 1.90664 -0.00036 -0.00025 -0.00322 -0.00348 1.90316 A12 1.92331 0.00020 0.00029 0.00112 0.00141 1.92471 A13 2.01831 -0.00014 0.00035 -0.00213 -0.00179 2.01652 A14 2.17227 0.00016 -0.00031 0.00194 0.00163 2.17389 A15 2.09246 -0.00002 -0.00004 0.00029 0.00024 2.09269 A16 2.01188 0.00010 0.00014 -0.00014 -0.00007 2.01182 A17 2.18301 -0.00021 -0.00010 -0.00052 -0.00069 2.18233 A18 2.08828 0.00012 -0.00005 0.00075 0.00063 2.08891 A19 2.12496 0.00013 0.00002 0.00069 0.00068 2.12564 A20 2.12673 -0.00001 -0.00002 0.00006 0.00000 2.12673 A21 2.03143 -0.00011 0.00000 -0.00058 -0.00062 2.03081 A22 2.12633 -0.00013 0.00008 -0.00107 -0.00100 2.12533 A23 2.12843 0.00002 -0.00005 0.00036 0.00029 2.12871 A24 2.02841 0.00011 -0.00003 0.00076 0.00072 2.02913 D1 -0.87865 0.00007 -0.00133 0.00589 0.00456 -0.87409 D2 1.16907 0.00012 -0.00139 0.00613 0.00473 1.17380 D3 -2.98161 0.00033 -0.00114 0.00908 0.00794 -2.97367 D4 1.16734 -0.00013 -0.00144 0.00362 0.00219 1.16953 D5 -3.06811 -0.00008 -0.00150 0.00386 0.00235 -3.06576 D6 -0.93561 0.00013 -0.00125 0.00681 0.00556 -0.93005 D7 -2.99778 -0.00025 -0.00145 0.00203 0.00058 -2.99720 D8 -0.95005 -0.00021 -0.00151 0.00226 0.00075 -0.94930 D9 1.18245 0.00001 -0.00126 0.00522 0.00396 1.18641 D10 3.13145 -0.00001 -0.00690 0.03337 0.02647 -3.12527 D11 -0.02888 0.00002 -0.00752 0.03942 0.03189 0.00301 D12 1.07071 0.00007 -0.00709 0.03518 0.02809 1.09881 D13 -2.08962 0.00009 -0.00771 0.04123 0.03352 -2.05610 D14 -1.03468 0.00000 -0.00707 0.03572 0.02866 -1.00603 D15 2.08817 0.00003 -0.00769 0.04177 0.03408 2.12225 D16 1.11030 -0.00018 -0.00105 -0.02720 -0.02824 1.08206 D17 -2.03609 0.00014 -0.00025 -0.00589 -0.00615 -2.04224 D18 -0.98362 -0.00034 -0.00109 -0.02666 -0.02775 -1.01137 D19 2.15317 -0.00002 -0.00029 -0.00536 -0.00566 2.14751 D20 -3.05148 -0.00009 -0.00108 -0.02354 -0.02462 -3.07611 D21 0.08531 0.00023 -0.00029 -0.00224 -0.00253 0.08278 D22 -3.12544 -0.00020 0.00044 -0.01130 -0.01086 -3.13630 D23 0.00992 0.00021 0.00132 -0.00031 0.00102 0.01094 D24 -0.00333 -0.00018 -0.00021 -0.00503 -0.00524 -0.00856 D25 3.13203 0.00023 0.00068 0.00596 0.00664 3.13867 D26 -0.00561 0.00010 0.00011 -0.00394 -0.00383 -0.00944 D27 -3.13473 -0.00046 -0.00070 -0.02058 -0.02129 3.12717 D28 3.13100 0.00043 0.00093 0.01822 0.01916 -3.13303 D29 0.00188 -0.00013 0.00012 0.00158 0.00171 0.00358 Item Value Threshold Converged? Maximum Force 0.002215 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.068456 0.001800 NO RMS Displacement 0.020803 0.001200 NO Predicted change in Energy=-3.172245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117016 1.278798 -0.044085 2 1 0 -0.868360 1.854177 0.840785 3 1 0 -2.197620 1.159831 -0.064796 4 6 0 -0.680086 2.067096 -1.309475 5 1 0 -1.066397 3.079835 -1.233939 6 1 0 0.401678 2.124582 -1.337873 7 6 0 -0.455776 -0.074952 0.027031 8 1 0 -0.628409 -0.719936 -0.815593 9 6 0 -1.203617 1.433489 -2.575257 10 1 0 -2.276805 1.393764 -2.659770 11 6 0 -0.454916 0.929810 -3.534121 12 1 0 0.618182 0.944263 -3.481109 13 1 0 -0.882819 0.478451 -4.409065 14 6 0 0.303193 -0.483789 1.021707 15 1 0 0.756429 -1.456973 1.023908 16 1 0 0.499984 0.134407 1.878656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084383 0.000000 3 H 1.087330 1.751892 0.000000 4 C 1.553556 2.168963 2.162237 0.000000 5 H 2.159178 2.417837 2.516540 1.086546 0.000000 6 H 2.166949 2.536270 3.050872 1.083662 1.754581 7 C 1.508289 2.134001 2.137087 2.534745 3.451895 8 H 2.197476 3.070379 2.561179 2.830925 3.847740 9 C 2.537373 3.458139 2.713918 1.509221 2.128008 10 H 2.863588 3.801261 2.606701 2.196858 2.518117 11 C 3.569387 4.490568 3.889235 2.508619 3.207390 12 H 3.864707 4.660099 4.432426 2.768076 3.528207 13 H 4.443923 5.427132 4.589733 3.488889 4.108810 14 C 2.501923 2.621327 3.183714 3.592807 4.434313 15 H 3.483511 3.692856 4.093817 4.464002 5.385461 16 H 2.760661 2.430463 3.479305 3.910503 4.562602 6 7 8 9 10 6 H 0.000000 7 C 2.726928 0.000000 8 H 3.070039 1.075091 0.000000 9 C 2.141425 3.099446 2.839810 0.000000 10 H 3.075024 3.562608 3.253602 1.077243 0.000000 11 C 2.642866 3.700183 3.184676 1.316687 2.073409 12 H 2.456316 3.807785 3.380611 2.092572 3.042630 13 H 3.713744 4.490831 3.796564 2.092333 2.416821 14 C 3.518653 1.316268 2.073480 4.345640 4.871845 15 H 4.304811 2.091216 2.417594 5.015031 5.558479 16 H 3.783718 2.094235 3.043378 4.942389 5.467527 11 12 13 14 15 11 C 0.000000 12 H 1.074503 0.000000 13 H 1.073477 1.825126 0.000000 14 C 4.829965 4.734333 5.641437 0.000000 15 H 5.285803 5.106880 5.995848 1.073553 0.000000 16 H 5.553616 5.421892 6.447165 1.074827 1.824513 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 -0.701978 0.955482 -0.263141 2 1 0 -1.361691 1.659259 0.232199 3 1 0 -0.535275 1.318444 -1.274455 4 6 0 0.661006 0.916961 0.481390 5 1 0 1.009682 1.937582 0.613070 6 1 0 0.518067 0.484420 1.464649 7 6 0 -1.351980 -0.404762 -0.309730 8 1 0 -0.768598 -1.181701 -0.770004 9 6 0 1.699658 0.137050 -0.287171 10 1 0 1.951319 0.536536 -1.255433 11 6 0 2.278130 -0.968848 0.132384 12 1 0 2.046765 -1.401077 1.088526 13 1 0 3.002973 -1.490259 -0.463505 14 6 0 -2.542983 -0.680186 0.178343 15 1 0 -2.961301 -1.667440 0.124913 16 1 0 -3.153068 0.070054 0.647586 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0282941 1.9266370 1.6568517 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 217.6344630247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692651482 A.U. after 10 cycles Convg = 0.6755D-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 0.000203233 0.000131339 -0.000236510 2 1 -0.000067868 0.000052577 -0.000039477 3 1 0.000135770 -0.000072902 0.000015747 4 6 -0.000044627 0.000399266 -0.000144807 5 1 0.000041061 0.000152111 0.000077467 6 1 -0.000031547 0.000051223 0.000041820 7 6 -0.000266727 -0.000237042 0.000015167 8 1 0.000026353 0.000016479 -0.000028746 9 6 0.000146409 -0.001071488 0.000338428 10 1 -0.000005765 0.000324612 -0.000236289 11 6 -0.000127078 -0.000326480 0.000361309 12 1 -0.000023288 0.000212577 -0.000067143 13 1 -0.000022768 0.000349114 -0.000145012 14 6 -0.000163699 -0.000126829 0.000184649 15 1 0.000112479 0.000112108 -0.000076053 16 1 0.000088063 0.000033337 -0.000060550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071488 RMS 0.000228587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000491934 RMS 0.000122721 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 6 7 8 DE= -1.26D-05 DEPred=-3.17D-05 R= 3.97D-01 Trust test= 3.97D-01 RLast= 9.55D-02 DXMaxT set to 1.33D+00 Eigenvalues --- 0.00184 0.00242 0.00247 0.01275 0.01631 Eigenvalues --- 0.02683 0.02700 0.03594 0.03761 0.04248 Eigenvalues --- 0.04473 0.05339 0.05359 0.08891 0.09092 Eigenvalues --- 0.12726 0.13053 0.15563 0.15870 0.15994 Eigenvalues --- 0.16000 0.16044 0.16239 0.20802 0.21279 Eigenvalues --- 0.22179 0.22272 0.28017 0.28542 0.28704 Eigenvalues --- 0.36332 0.37178 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37257 0.37271 0.37345 Eigenvalues --- 0.52961 0.734351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.05784719D-06. DIIS coeffs: 0.62247 0.36918 0.00835 Iteration 1 RMS(Cart)= 0.00615360 RMS(Int)= 0.00002442 Iteration 2 RMS(Cart)= 0.00003983 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04919 -0.00002 -0.00009 0.00006 -0.00003 2.04916 R2 2.05476 -0.00013 -0.00018 -0.00017 -0.00035 2.05440 R3 2.93579 -0.00016 0.00018 -0.00029 -0.00012 2.93568 R4 2.85025 0.00009 -0.00036 0.00078 0.00042 2.85067 R5 2.05327 0.00013 0.00020 0.00000 0.00019 2.05347 R6 2.04782 -0.00003 -0.00014 0.00009 -0.00005 2.04778 R7 2.85201 0.00002 -0.00028 0.00031 0.00003 2.85204 R8 2.03163 0.00001 -0.00018 0.00019 0.00001 2.03164 R9 2.48739 0.00005 0.00038 -0.00024 0.00013 2.48752 R10 2.03569 0.00001 -0.00009 0.00012 0.00003 2.03573 R11 2.48818 -0.00030 -0.00128 0.00076 -0.00052 2.48766 R12 2.03052 -0.00002 -0.00013 0.00009 -0.00004 2.03048 R13 2.02858 -0.00002 0.00005 -0.00011 -0.00006 2.02852 R14 2.02872 -0.00005 0.00006 -0.00019 -0.00013 2.02859 R15 2.03113 -0.00001 0.00006 -0.00008 -0.00002 2.03111 A1 1.87705 0.00001 0.00045 -0.00076 -0.00030 1.87674 A2 1.90808 -0.00011 0.00033 -0.00057 -0.00024 1.90784 A3 1.91478 0.00005 -0.00076 0.00166 0.00090 1.91568 A4 1.89601 0.00003 0.00026 -0.00029 -0.00002 1.89599 A5 1.91600 -0.00016 0.00092 -0.00202 -0.00109 1.91491 A6 1.95038 0.00017 -0.00114 0.00185 0.00071 1.95108 A7 1.89265 0.00006 -0.00053 0.00102 0.00049 1.89314 A8 1.90606 0.00004 -0.00083 0.00054 -0.00028 1.90577 A9 1.95255 -0.00026 0.00002 -0.00054 -0.00052 1.95203 A10 1.88315 -0.00007 0.00057 -0.00099 -0.00042 1.88273 A11 1.90316 0.00016 0.00127 -0.00090 0.00037 1.90353 A12 1.92471 0.00008 -0.00048 0.00085 0.00037 1.92508 A13 2.01652 0.00002 0.00074 -0.00061 0.00012 2.01665 A14 2.17389 -0.00005 -0.00067 0.00039 -0.00027 2.17362 A15 2.09269 0.00003 -0.00010 0.00020 0.00011 2.09280 A16 2.01182 0.00008 0.00005 0.00053 0.00059 2.01240 A17 2.18233 -0.00003 0.00024 -0.00046 -0.00021 2.18212 A18 2.08891 -0.00005 -0.00025 -0.00001 -0.00026 2.08866 A19 2.12564 -0.00003 -0.00025 0.00011 -0.00014 2.12549 A20 2.12673 -0.00002 0.00000 -0.00015 -0.00015 2.12658 A21 2.03081 0.00005 0.00023 0.00006 0.00030 2.03111 A22 2.12533 0.00000 0.00039 -0.00037 0.00002 2.12535 A23 2.12871 0.00000 -0.00012 0.00012 0.00001 2.12872 A24 2.02913 0.00000 -0.00028 0.00025 -0.00002 2.02911 D1 -0.87409 0.00006 -0.00196 -0.00056 -0.00251 -0.87661 D2 1.17380 0.00003 -0.00204 -0.00086 -0.00290 1.17091 D3 -2.97367 -0.00001 -0.00320 0.00023 -0.00297 -2.97664 D4 1.16953 0.00003 -0.00108 -0.00194 -0.00303 1.16650 D5 -3.06576 0.00000 -0.00116 -0.00225 -0.00341 -3.06916 D6 -0.93005 -0.00004 -0.00232 -0.00116 -0.00348 -0.93353 D7 -2.99720 -0.00004 -0.00048 -0.00348 -0.00396 -3.00115 D8 -0.94930 -0.00007 -0.00056 -0.00378 -0.00434 -0.95364 D9 1.18641 -0.00011 -0.00172 -0.00269 -0.00441 1.18200 D10 -3.12527 0.00000 -0.01123 0.00363 -0.00760 -3.13286 D11 0.00301 -0.00008 -0.01339 0.00226 -0.01113 -0.00812 D12 1.09881 0.00004 -0.01188 0.00476 -0.00712 1.09169 D13 -2.05610 -0.00003 -0.01404 0.00339 -0.01065 -2.06675 D14 -1.00603 0.00000 -0.01208 0.00527 -0.00681 -1.01284 D15 2.12225 -0.00007 -0.01424 0.00390 -0.01035 2.11191 D16 1.08206 0.00020 0.01047 -0.00250 0.00798 1.09003 D17 -2.04224 -0.00012 0.00227 -0.00670 -0.00442 -2.04666 D18 -1.01137 0.00019 0.01028 -0.00283 0.00745 -1.00392 D19 2.14751 -0.00013 0.00208 -0.00703 -0.00494 2.14257 D20 -3.07611 0.00013 0.00910 -0.00158 0.00752 -3.06859 D21 0.08278 -0.00019 0.00090 -0.00578 -0.00488 0.07790 D22 -3.13630 0.00018 0.00418 -0.00004 0.00414 -3.13215 D23 0.01094 -0.00006 -0.00015 0.00118 0.00104 0.01198 D24 -0.00856 0.00010 0.00194 -0.00147 0.00047 -0.00810 D25 3.13867 -0.00014 -0.00239 -0.00025 -0.00264 3.13603 D26 -0.00944 -0.00002 0.00147 0.00185 0.00331 -0.00612 D27 3.12717 0.00049 0.00791 0.00451 0.01242 3.13959 D28 -3.13303 -0.00036 -0.00707 -0.00253 -0.00959 3.14057 D29 0.00358 0.00016 -0.00062 0.00013 -0.00049 0.00309 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.026041 0.001800 NO RMS Displacement 0.006159 0.001200 NO Predicted change in Energy=-1.002037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119100 1.278922 -0.042649 2 1 0 -0.869437 1.854828 0.841578 3 1 0 -2.199755 1.162079 -0.062984 4 6 0 -0.681019 2.065480 -1.308649 5 1 0 -1.067763 3.078346 -1.235599 6 1 0 0.400726 2.123654 -1.335326 7 6 0 -0.461888 -0.076982 0.029453 8 1 0 -0.642190 -0.724770 -0.809412 9 6 0 -1.202473 1.428748 -2.573738 10 1 0 -2.275441 1.394509 -2.663508 11 6 0 -0.452025 0.928179 -3.532488 12 1 0 0.620967 0.945106 -3.478489 13 1 0 -0.878274 0.484425 -4.412078 14 6 0 0.305319 -0.482808 1.019122 15 1 0 0.758252 -1.456059 1.020750 16 1 0 0.511748 0.139194 1.871022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084369 0.000000 3 H 1.087143 1.751536 0.000000 4 C 1.553494 2.168721 2.162029 0.000000 5 H 2.159559 2.418883 2.515653 1.086649 0.000000 6 H 2.166670 2.534659 3.050571 1.083637 1.754379 7 C 1.508510 2.134838 2.136351 2.535483 3.453048 8 H 2.197760 3.071113 2.557999 2.834826 3.850512 9 C 2.536890 3.457867 2.714695 1.509235 2.128365 10 H 2.866947 3.804519 2.611987 2.197277 2.516489 11 C 3.570292 4.490586 3.891880 2.508257 3.205940 12 H 3.865781 4.659600 4.434999 2.767419 3.526057 13 H 4.447598 5.429455 4.595666 3.488540 4.105405 14 C 2.502003 2.622235 3.186221 3.589589 4.432938 15 H 3.483588 3.693703 4.096209 4.460811 5.383890 16 H 2.760576 2.431219 3.484095 3.904302 4.559009 6 7 8 9 10 6 H 0.000000 7 C 2.729381 0.000000 8 H 3.078600 1.075096 0.000000 9 C 2.141683 3.097143 2.839790 0.000000 10 H 3.075319 3.564589 3.255230 1.077261 0.000000 11 C 2.642700 3.701063 3.191167 1.316413 2.073026 12 H 2.455733 3.810891 3.392347 2.092227 3.042258 13 H 3.713396 4.496193 3.807505 2.091971 2.416159 14 C 3.513712 1.316338 2.073609 4.340061 4.873028 15 H 4.300379 2.091235 2.417749 5.008682 5.559027 16 H 3.772409 2.094296 3.043473 4.935321 5.468656 11 12 13 14 15 11 C 0.000000 12 H 1.074483 0.000000 13 H 1.073445 1.825250 0.000000 14 C 4.825101 4.729384 5.642195 0.000000 15 H 5.280278 5.101724 5.996609 1.073484 0.000000 16 H 5.545202 5.410978 6.444275 1.074817 1.824433 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 -0.702718 0.957484 -0.262450 2 1 0 -1.362146 1.659788 0.235325 3 1 0 -0.536052 1.324112 -1.272245 4 6 0 0.660207 0.916398 0.481923 5 1 0 1.010713 1.936337 0.614872 6 1 0 0.516392 0.483381 1.464818 7 6 0 -1.352868 -0.402689 -0.315707 8 1 0 -0.772219 -1.176010 -0.785444 9 6 0 1.697080 0.135205 -0.287768 10 1 0 1.954999 0.538770 -1.252705 11 6 0 2.276968 -0.969224 0.132836 12 1 0 2.046032 -1.400731 1.089384 13 1 0 3.008623 -1.485550 -0.459088 14 6 0 -2.539379 -0.682704 0.180810 15 1 0 -2.956561 -1.670262 0.125534 16 1 0 -3.145521 0.063347 0.661678 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0140610 1.9287499 1.6586517 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 217.6480920040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692660965 A.U. after 9 cycles Convg = 0.8142D-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 0.000024238 0.000080637 -0.000038017 2 1 0.000008328 -0.000040183 0.000016189 3 1 -0.000023742 0.000008912 -0.000003859 4 6 -0.000043796 -0.000152677 0.000085084 5 1 -0.000027557 0.000022998 0.000033001 6 1 -0.000008672 -0.000019160 -0.000015489 7 6 0.000104695 0.000069214 -0.000034103 8 1 -0.000031576 0.000001890 0.000018552 9 6 0.000007542 0.000099924 -0.000008272 10 1 0.000005283 -0.000030970 0.000032736 11 6 0.000053185 0.000009687 -0.000093085 12 1 -0.000011635 -0.000035825 0.000018225 13 1 0.000000466 -0.000020237 0.000002464 14 6 -0.000094203 -0.000015801 0.000026485 15 1 0.000021113 0.000009539 -0.000014286 16 1 0.000016331 0.000012053 -0.000025624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152677 RMS 0.000046207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000115579 RMS 0.000031246 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -9.48D-06 DEPred=-1.00D-05 R= 9.46D-01 SS= 1.41D+00 RLast= 3.38D-02 DXNew= 2.2411D+00 1.0133D-01 Trust test= 9.46D-01 RLast= 3.38D-02 DXMaxT set to 1.33D+00 Eigenvalues --- 0.00203 0.00242 0.00245 0.01277 0.01689 Eigenvalues --- 0.02664 0.02752 0.03602 0.03862 0.04245 Eigenvalues --- 0.04476 0.05339 0.05363 0.08894 0.09082 Eigenvalues --- 0.12729 0.13118 0.15570 0.15879 0.15991 Eigenvalues --- 0.16000 0.16053 0.16248 0.21073 0.21544 Eigenvalues --- 0.22168 0.22645 0.27878 0.28506 0.29000 Eigenvalues --- 0.36330 0.37186 0.37213 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37258 0.37389 Eigenvalues --- 0.52960 0.724841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.58582337D-07. DIIS coeffs: 0.80835 0.11334 0.06504 0.01327 Iteration 1 RMS(Cart)= 0.00228501 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04916 -0.00001 -0.00002 -0.00001 -0.00002 2.04914 R2 2.05440 0.00002 -0.00002 0.00002 0.00000 2.05440 R3 2.93568 -0.00012 0.00011 -0.00042 -0.00030 2.93537 R4 2.85067 -0.00006 -0.00010 -0.00005 -0.00015 2.85052 R5 2.05347 0.00003 0.00001 0.00008 0.00009 2.05356 R6 2.04778 -0.00001 -0.00003 -0.00001 -0.00003 2.04774 R7 2.85204 0.00001 -0.00007 0.00010 0.00002 2.85206 R8 2.03164 -0.00001 -0.00005 0.00001 -0.00004 2.03160 R9 2.48752 -0.00004 0.00004 -0.00010 -0.00005 2.48747 R10 2.03573 -0.00001 -0.00002 0.00000 -0.00001 2.03572 R11 2.48766 0.00009 -0.00014 0.00025 0.00011 2.48777 R12 2.03048 -0.00001 -0.00002 -0.00001 -0.00003 2.03045 R13 2.02852 0.00001 0.00002 -0.00001 0.00001 2.02853 R14 2.02859 0.00000 0.00002 -0.00003 -0.00001 2.02858 R15 2.03111 -0.00001 0.00002 -0.00004 -0.00002 2.03109 A1 1.87674 -0.00001 0.00016 -0.00008 0.00008 1.87683 A2 1.90784 0.00005 0.00005 0.00015 0.00020 1.90804 A3 1.91568 -0.00001 -0.00027 0.00008 -0.00019 1.91549 A4 1.89599 0.00001 0.00006 0.00004 0.00009 1.89608 A5 1.91491 0.00003 0.00040 -0.00025 0.00016 1.91506 A6 1.95108 -0.00007 -0.00038 0.00005 -0.00033 1.95075 A7 1.89314 -0.00005 -0.00017 -0.00005 -0.00022 1.89292 A8 1.90577 -0.00002 -0.00017 0.00002 -0.00015 1.90562 A9 1.95203 0.00009 0.00012 0.00019 0.00031 1.95234 A10 1.88273 0.00002 0.00019 -0.00009 0.00010 1.88283 A11 1.90353 0.00000 0.00013 0.00005 0.00018 1.90371 A12 1.92508 -0.00005 -0.00010 -0.00013 -0.00023 1.92485 A13 2.01665 0.00000 0.00021 -0.00015 0.00006 2.01671 A14 2.17362 -0.00001 -0.00016 0.00004 -0.00013 2.17349 A15 2.09280 0.00002 -0.00005 0.00013 0.00008 2.09288 A16 2.01240 -0.00003 -0.00007 -0.00003 -0.00009 2.01231 A17 2.18212 0.00003 0.00007 0.00002 0.00009 2.18220 A18 2.08866 0.00000 -0.00001 0.00001 0.00000 2.08865 A19 2.12549 0.00000 -0.00002 -0.00001 -0.00002 2.12547 A20 2.12658 0.00000 0.00002 -0.00001 0.00002 2.12659 A21 2.03111 0.00000 -0.00001 0.00002 0.00001 2.03112 A22 2.12535 0.00000 0.00010 -0.00005 0.00005 2.12540 A23 2.12872 -0.00001 -0.00004 -0.00003 -0.00007 2.12865 A24 2.02911 0.00001 -0.00006 0.00009 0.00003 2.02914 D1 -0.87661 -0.00001 -0.00025 -0.00081 -0.00106 -0.87767 D2 1.17091 -0.00002 -0.00021 -0.00093 -0.00115 1.16976 D3 -2.97664 -0.00003 -0.00038 -0.00096 -0.00134 -2.97798 D4 1.16650 0.00001 0.00000 -0.00080 -0.00080 1.16570 D5 -3.06916 0.00000 0.00004 -0.00092 -0.00088 -3.07005 D6 -0.93353 -0.00001 -0.00012 -0.00095 -0.00108 -0.93461 D7 -3.00115 0.00002 0.00030 -0.00105 -0.00075 -3.00190 D8 -0.95364 0.00001 0.00034 -0.00117 -0.00083 -0.95447 D9 1.18200 0.00000 0.00018 -0.00120 -0.00102 1.18097 D10 -3.13286 -0.00002 -0.00258 -0.00083 -0.00341 -3.13627 D11 -0.00812 0.00000 -0.00251 -0.00013 -0.00264 -0.01076 D12 1.09169 -0.00002 -0.00285 -0.00064 -0.00349 1.08820 D13 -2.06675 0.00000 -0.00278 0.00006 -0.00272 -2.06947 D14 -1.01284 -0.00001 -0.00295 -0.00055 -0.00350 -1.01634 D15 2.11191 0.00001 -0.00288 0.00015 -0.00273 2.10917 D16 1.09003 -0.00002 0.00038 0.00010 0.00049 1.09052 D17 -2.04666 0.00001 0.00126 0.00018 0.00144 -2.04522 D18 -1.00392 -0.00001 0.00044 0.00001 0.00045 -1.00347 D19 2.14257 0.00002 0.00131 0.00009 0.00140 2.14397 D20 -3.06859 -0.00001 0.00018 0.00017 0.00035 -3.06824 D21 0.07790 0.00002 0.00105 0.00025 0.00130 0.07920 D22 -3.13215 0.00001 0.00018 0.00043 0.00061 -3.13155 D23 0.01198 -0.00003 0.00010 -0.00118 -0.00108 0.01090 D24 -0.00810 0.00003 0.00026 0.00115 0.00141 -0.00669 D25 3.13603 -0.00002 0.00018 -0.00046 -0.00028 3.13576 D26 -0.00612 0.00002 -0.00030 0.00071 0.00041 -0.00571 D27 3.13959 -0.00003 -0.00091 0.00024 -0.00067 3.13892 D28 3.14057 0.00005 0.00060 0.00079 0.00140 -3.14122 D29 0.00309 0.00000 -0.00001 0.00032 0.00032 0.00341 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.008621 0.001800 NO RMS Displacement 0.002285 0.001200 NO Predicted change in Energy=-3.090353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120127 1.279135 -0.042360 2 1 0 -0.869990 1.854382 0.842146 3 1 0 -2.200845 1.162863 -0.062648 4 6 0 -0.681629 2.065694 -1.308017 5 1 0 -1.068602 3.078517 -1.234876 6 1 0 0.400109 2.123944 -1.334057 7 6 0 -0.463432 -0.076969 0.028998 8 1 0 -0.646752 -0.725555 -0.808570 9 6 0 -1.201981 1.429083 -2.573633 10 1 0 -2.274870 1.395023 -2.664321 11 6 0 -0.450774 0.927502 -3.531342 12 1 0 0.622143 0.943095 -3.475805 13 1 0 -0.876336 0.483360 -4.411075 14 6 0 0.306061 -0.482333 1.017044 15 1 0 0.759041 -1.455558 1.018091 16 1 0 0.515628 0.140671 1.867429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084356 0.000000 3 H 1.087144 1.751578 0.000000 4 C 1.553333 2.168717 2.161959 0.000000 5 H 2.159288 2.419085 2.515120 1.086696 0.000000 6 H 2.166403 2.534102 3.050430 1.083619 1.754468 7 C 1.508429 2.134623 2.136395 2.534999 3.452636 8 H 2.197713 3.070956 2.556897 2.835795 3.851059 9 C 2.537032 3.458128 2.715447 1.509247 2.128543 10 H 2.867324 3.805261 2.613060 2.197221 2.516456 11 C 3.569968 4.490238 3.892298 2.508376 3.206607 12 H 3.864838 4.658498 4.434772 2.767554 3.527096 13 H 4.447288 5.429187 4.596180 3.488648 4.106099 14 C 2.501823 2.621816 3.187002 3.588019 4.431760 15 H 3.483442 3.693291 4.096956 4.459318 5.382748 16 H 2.760269 2.430627 3.485584 3.901614 4.556865 6 7 8 9 10 6 H 0.000000 7 C 2.729036 0.000000 8 H 3.080860 1.075077 0.000000 9 C 2.141512 3.096342 2.840104 0.000000 10 H 3.075133 3.563992 3.254448 1.077254 0.000000 11 C 2.642638 3.699343 3.191315 1.316472 2.073072 12 H 2.455766 3.808234 3.392437 2.092253 3.042274 13 H 3.713337 4.494297 3.806866 2.092039 2.416233 14 C 3.511296 1.316311 2.073614 4.338279 4.872178 15 H 4.298170 2.091232 2.417819 5.006720 5.557931 16 H 3.767788 2.094219 3.043426 4.932871 5.467819 11 12 13 14 15 11 C 0.000000 12 H 1.074466 0.000000 13 H 1.073451 1.825247 0.000000 14 C 4.821643 4.724134 5.638714 0.000000 15 H 5.276359 5.095819 5.992471 1.073479 0.000000 16 H 5.540737 5.404200 6.440079 1.074806 1.824437 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 -0.702823 0.958312 -0.262562 2 1 0 -1.362805 1.659650 0.235812 3 1 0 -0.536036 1.326111 -1.271912 4 6 0 0.659744 0.916705 0.482100 5 1 0 1.010187 1.936660 0.615480 6 1 0 0.515414 0.483355 1.464753 7 6 0 -1.352255 -0.402058 -0.317238 8 1 0 -0.772564 -1.173900 -0.790534 9 6 0 1.696929 0.135440 -0.287118 10 1 0 1.955700 0.539394 -1.251657 11 6 0 2.275404 -0.970007 0.132946 12 1 0 2.042644 -1.402599 1.088543 13 1 0 3.006917 -1.486610 -0.458921 14 6 0 -2.537486 -0.683656 0.181364 15 1 0 -2.954123 -1.671407 0.125509 16 1 0 -3.142418 0.060936 0.665973 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0053370 1.9307114 1.6598483 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 217.6680390221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692661198 A.U. after 9 cycles Convg = 0.2805D-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 0.000010345 0.000013327 -0.000042689 2 1 0.000004680 0.000000099 -0.000000500 3 1 -0.000017087 -0.000000174 0.000004764 4 6 -0.000004420 -0.000033473 0.000039614 5 1 -0.000002028 0.000003651 -0.000011106 6 1 0.000005951 0.000003220 -0.000007118 7 6 -0.000019949 -0.000016758 0.000036855 8 1 0.000006984 0.000006542 -0.000002105 9 6 -0.000005173 0.000011926 -0.000003544 10 1 -0.000002360 0.000007548 -0.000002651 11 6 0.000005734 -0.000012019 0.000007122 12 1 0.000000607 0.000011673 -0.000005267 13 1 -0.000001684 0.000000509 0.000001013 14 6 0.000048864 0.000019468 -0.000031244 15 1 -0.000014370 -0.000010405 0.000009303 16 1 -0.000016095 -0.000005134 0.000007553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048864 RMS 0.000016239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020839 RMS 0.000007791 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.33D-07 DEPred=-3.09D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 8.96D-03 DXMaxT set to 1.33D+00 Eigenvalues --- 0.00194 0.00244 0.00255 0.01299 0.01709 Eigenvalues --- 0.02673 0.03412 0.03594 0.03976 0.04273 Eigenvalues --- 0.04508 0.05336 0.05391 0.08841 0.09221 Eigenvalues --- 0.12719 0.13192 0.15569 0.15848 0.15969 Eigenvalues --- 0.16002 0.16034 0.16246 0.21134 0.21369 Eigenvalues --- 0.21991 0.22531 0.27321 0.28358 0.29083 Eigenvalues --- 0.36291 0.37156 0.37185 0.37227 0.37230 Eigenvalues --- 0.37230 0.37233 0.37251 0.37301 0.37340 Eigenvalues --- 0.52953 0.714791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.40237672D-08. DIIS coeffs: 0.73746 0.22498 0.02493 0.00904 0.00359 Iteration 1 RMS(Cart)= 0.00044854 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R2 2.05440 0.00002 -0.00001 0.00005 0.00004 2.05444 R3 2.93537 -0.00002 0.00011 -0.00019 -0.00008 2.93529 R4 2.85052 0.00001 0.00003 -0.00002 0.00001 2.85053 R5 2.05356 0.00000 -0.00002 0.00004 0.00001 2.05357 R6 2.04774 0.00001 0.00000 0.00001 0.00001 2.04775 R7 2.85206 0.00000 -0.00002 0.00001 -0.00001 2.85206 R8 2.03160 0.00000 0.00000 -0.00001 -0.00001 2.03159 R9 2.48747 0.00000 0.00002 -0.00003 -0.00001 2.48746 R10 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R11 2.48777 0.00000 -0.00004 0.00007 0.00002 2.48780 R12 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03045 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.02858 0.00000 0.00001 0.00000 0.00001 2.02859 R15 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03109 A1 1.87683 0.00000 0.00001 -0.00002 -0.00001 1.87682 A2 1.90804 -0.00001 -0.00005 -0.00001 -0.00006 1.90798 A3 1.91549 -0.00001 0.00001 -0.00011 -0.00010 1.91539 A4 1.89608 0.00000 -0.00002 0.00007 0.00006 1.89614 A5 1.91506 0.00000 0.00003 0.00003 0.00006 1.91513 A6 1.95075 0.00002 0.00002 0.00003 0.00004 1.95080 A7 1.89292 0.00000 0.00003 -0.00004 -0.00001 1.89291 A8 1.90562 0.00000 0.00001 0.00005 0.00006 1.90568 A9 1.95234 0.00002 -0.00006 0.00016 0.00010 1.95244 A10 1.88283 0.00000 0.00001 -0.00002 -0.00002 1.88282 A11 1.90371 -0.00002 -0.00004 -0.00007 -0.00010 1.90361 A12 1.92485 -0.00001 0.00005 -0.00008 -0.00003 1.92482 A13 2.01671 -0.00001 0.00003 -0.00005 -0.00003 2.01668 A14 2.17349 0.00001 0.00000 0.00002 0.00002 2.17351 A15 2.09288 0.00000 -0.00003 0.00003 0.00000 2.09288 A16 2.01231 0.00000 0.00001 -0.00002 -0.00001 2.01230 A17 2.18220 -0.00001 -0.00001 0.00000 -0.00001 2.18219 A18 2.08865 0.00000 0.00000 0.00002 0.00002 2.08868 A19 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A20 2.12659 0.00000 0.00000 -0.00001 -0.00001 2.12659 A21 2.03112 0.00000 -0.00001 0.00001 0.00000 2.03112 A22 2.12540 0.00000 0.00001 0.00000 0.00001 2.12541 A23 2.12865 0.00000 0.00001 -0.00003 -0.00002 2.12863 A24 2.02914 0.00000 -0.00002 0.00003 0.00001 2.02915 D1 -0.87767 0.00000 0.00021 0.00012 0.00034 -0.87733 D2 1.16976 0.00000 0.00024 0.00010 0.00034 1.17011 D3 -2.97798 0.00000 0.00027 0.00014 0.00041 -2.97757 D4 1.16570 0.00000 0.00019 0.00014 0.00033 1.16603 D5 -3.07005 0.00000 0.00021 0.00012 0.00033 -3.06971 D6 -0.93461 0.00000 0.00025 0.00016 0.00040 -0.93420 D7 -3.00190 0.00000 0.00023 0.00025 0.00047 -3.00143 D8 -0.95447 0.00001 0.00026 0.00022 0.00048 -0.95399 D9 1.18097 0.00001 0.00029 0.00026 0.00055 1.18152 D10 -3.13627 0.00000 0.00031 -0.00019 0.00013 -3.13614 D11 -0.01076 0.00000 0.00013 -0.00026 -0.00013 -0.01089 D12 1.08820 0.00001 0.00028 -0.00012 0.00016 1.08836 D13 -2.06947 0.00000 0.00010 -0.00020 -0.00010 -2.06957 D14 -1.01634 0.00000 0.00027 -0.00025 0.00002 -1.01632 D15 2.10917 -0.00001 0.00008 -0.00032 -0.00024 2.10893 D16 1.09052 0.00000 -0.00015 -0.00014 -0.00029 1.09024 D17 -2.04522 0.00000 -0.00015 -0.00024 -0.00040 -2.04562 D18 -1.00347 -0.00001 -0.00013 -0.00014 -0.00027 -1.00374 D19 2.14397 -0.00001 -0.00013 -0.00024 -0.00038 2.14359 D20 -3.06824 0.00001 -0.00015 -0.00002 -0.00016 -3.06841 D21 0.07920 0.00001 -0.00015 -0.00013 -0.00028 0.07893 D22 -3.13155 -0.00001 -0.00014 -0.00009 -0.00024 -3.13178 D23 0.01090 0.00002 0.00033 0.00017 0.00051 0.01140 D24 -0.00669 -0.00002 -0.00034 -0.00017 -0.00051 -0.00719 D25 3.13576 0.00001 0.00014 0.00010 0.00024 3.13599 D26 -0.00571 -0.00001 -0.00017 -0.00001 -0.00019 -0.00590 D27 3.13892 0.00000 -0.00007 0.00013 0.00006 3.13898 D28 -3.14122 -0.00001 -0.00018 -0.00013 -0.00030 -3.14152 D29 0.00341 0.00000 -0.00008 0.00002 -0.00005 0.00336 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001321 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-3.024700D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3165 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0745 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0735 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5342 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3225 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7497 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6374 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7251 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.77 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.4562 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.1841 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.8608 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8785 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.0746 -DE/DX = 0.0 ! ! A12 A(6,4,9) 110.2856 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5489 -DE/DX = 0.0 ! ! A14 A(1,7,14) 124.5318 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.913 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.297 -DE/DX = 0.0 ! ! A17 A(4,9,11) 125.0311 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6711 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.7805 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8448 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3744 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.7764 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.9626 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2609 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -50.2868 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 67.0225 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -170.6257 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 66.7899 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -175.9008 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -53.549 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -171.9964 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -54.6871 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 67.6648 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -179.6951 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -0.6162 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 62.3493 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -118.5718 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -58.2321 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 120.8468 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 62.4824 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) -117.1825 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -57.4948 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 122.8403 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -175.7972 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 4.5379 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -179.4244 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 0.6244 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -0.3832 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 179.6656 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) -0.3274 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) 179.8467 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.9787 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.1954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120127 1.279135 -0.042360 2 1 0 -0.869990 1.854382 0.842146 3 1 0 -2.200845 1.162863 -0.062648 4 6 0 -0.681629 2.065694 -1.308017 5 1 0 -1.068602 3.078517 -1.234876 6 1 0 0.400109 2.123944 -1.334057 7 6 0 -0.463432 -0.076969 0.028998 8 1 0 -0.646752 -0.725555 -0.808570 9 6 0 -1.201981 1.429083 -2.573633 10 1 0 -2.274870 1.395023 -2.664321 11 6 0 -0.450774 0.927502 -3.531342 12 1 0 0.622143 0.943095 -3.475805 13 1 0 -0.876336 0.483360 -4.411075 14 6 0 0.306061 -0.482333 1.017044 15 1 0 0.759041 -1.455558 1.018091 16 1 0 0.515628 0.140671 1.867429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084356 0.000000 3 H 1.087144 1.751578 0.000000 4 C 1.553333 2.168717 2.161959 0.000000 5 H 2.159288 2.419085 2.515120 1.086696 0.000000 6 H 2.166403 2.534102 3.050430 1.083619 1.754468 7 C 1.508429 2.134623 2.136395 2.534999 3.452636 8 H 2.197713 3.070956 2.556897 2.835795 3.851059 9 C 2.537032 3.458128 2.715447 1.509247 2.128543 10 H 2.867324 3.805261 2.613060 2.197221 2.516456 11 C 3.569968 4.490238 3.892298 2.508376 3.206607 12 H 3.864838 4.658498 4.434772 2.767554 3.527096 13 H 4.447288 5.429187 4.596180 3.488648 4.106099 14 C 2.501823 2.621816 3.187002 3.588019 4.431760 15 H 3.483442 3.693291 4.096956 4.459318 5.382748 16 H 2.760269 2.430627 3.485584 3.901614 4.556865 6 7 8 9 10 6 H 0.000000 7 C 2.729036 0.000000 8 H 3.080860 1.075077 0.000000 9 C 2.141512 3.096342 2.840104 0.000000 10 H 3.075133 3.563992 3.254448 1.077254 0.000000 11 C 2.642638 3.699343 3.191315 1.316472 2.073072 12 H 2.455766 3.808234 3.392437 2.092253 3.042274 13 H 3.713337 4.494297 3.806866 2.092039 2.416233 14 C 3.511296 1.316311 2.073614 4.338279 4.872178 15 H 4.298170 2.091232 2.417819 5.006720 5.557931 16 H 3.767788 2.094219 3.043426 4.932871 5.467819 11 12 13 14 15 11 C 0.000000 12 H 1.074466 0.000000 13 H 1.073451 1.825247 0.000000 14 C 4.821643 4.724134 5.638714 0.000000 15 H 5.276359 5.095819 5.992471 1.073479 0.000000 16 H 5.540737 5.404200 6.440079 1.074806 1.824437 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 -0.702823 0.958312 -0.262562 2 1 0 -1.362805 1.659650 0.235812 3 1 0 -0.536036 1.326111 -1.271912 4 6 0 0.659744 0.916705 0.482100 5 1 0 1.010187 1.936660 0.615480 6 1 0 0.515414 0.483355 1.464753 7 6 0 -1.352255 -0.402058 -0.317238 8 1 0 -0.772564 -1.173900 -0.790534 9 6 0 1.696929 0.135440 -0.287118 10 1 0 1.955700 0.539394 -1.251657 11 6 0 2.275404 -0.970007 0.132946 12 1 0 2.042644 -1.402599 1.088543 13 1 0 3.006917 -1.486610 -0.458921 14 6 0 -2.537486 -0.683656 0.181364 15 1 0 -2.954123 -1.671407 0.125509 16 1 0 -3.142418 0.060936 0.665973 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0053370 1.9307114 1.6598483 ********************************************************************** 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 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52245 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35811 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43549 0.50523 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95008 0.96971 1.01303 1.02701 1.04078 Alpha virt. eigenvalues -- 1.08680 1.10363 1.11575 1.11995 1.14073 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38377 1.40007 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53732 1.59663 1.63885 1.66020 Alpha virt. eigenvalues -- 1.73927 1.77062 2.01318 2.08164 2.33005 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462617 0.393967 0.383742 0.248880 -0.044833 -0.041346 2 H 0.393967 0.491650 -0.023284 -0.037497 -0.002189 -0.000746 3 H 0.383742 -0.023284 0.514268 -0.048719 -0.000459 0.003158 4 C 0.248880 -0.037497 -0.048719 5.455895 0.386854 0.388726 5 H -0.044833 -0.002189 -0.000459 0.386854 0.503806 -0.021919 6 H -0.041346 -0.000746 0.003158 0.388726 -0.021919 0.489422 7 C 0.265654 -0.050600 -0.048379 -0.090470 0.004085 -0.000313 8 H -0.039526 0.002172 -0.000048 -0.001726 0.000020 0.000338 9 C -0.091484 0.003525 -0.001453 0.270174 -0.048676 -0.048852 10 H 0.000039 -0.000037 0.001978 -0.040630 -0.000656 0.002209 11 C 0.000613 -0.000048 0.000181 -0.078896 0.001061 0.001849 12 H 0.000001 0.000000 0.000006 -0.001786 0.000054 0.002247 13 H -0.000071 0.000001 0.000000 0.002579 -0.000063 0.000054 14 C -0.080368 0.001973 0.000665 0.000540 -0.000026 0.000863 15 H 0.002671 0.000058 -0.000066 -0.000070 0.000001 -0.000011 16 H -0.001840 0.002395 0.000083 0.000012 -0.000001 0.000046 7 8 9 10 11 12 1 C 0.265654 -0.039526 -0.091484 0.000039 0.000613 0.000001 2 H -0.050600 0.002172 0.003525 -0.000037 -0.000048 0.000000 3 H -0.048379 -0.000048 -0.001453 0.001978 0.000181 0.000006 4 C -0.090470 -0.001726 0.270174 -0.040630 -0.078896 -0.001786 5 H 0.004085 0.000020 -0.048676 -0.000656 0.001061 0.000054 6 H -0.000313 0.000338 -0.048852 0.002209 0.001849 0.002247 7 C 5.290735 0.394987 -0.000178 0.000154 0.000109 0.000067 8 H 0.394987 0.441858 0.004261 0.000078 0.001675 0.000050 9 C -0.000178 0.004261 5.288894 0.397757 0.541973 -0.054378 10 H 0.000154 0.000078 0.397757 0.460408 -0.041061 0.002299 11 C 0.000109 0.001675 0.541973 -0.041061 5.195649 0.399406 12 H 0.000067 0.000050 -0.054378 0.002299 0.399406 0.464952 13 H 0.000002 0.000035 -0.051577 -0.002096 0.395995 -0.021370 14 C 0.544563 -0.038967 0.000198 0.000000 0.000054 0.000004 15 H -0.051775 -0.001941 0.000001 0.000000 0.000000 0.000000 16 H -0.054817 0.002189 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000071 -0.080368 0.002671 -0.001840 2 H 0.000001 0.001973 0.000058 0.002395 3 H 0.000000 0.000665 -0.000066 0.000083 4 C 0.002579 0.000540 -0.000070 0.000012 5 H -0.000063 -0.000026 0.000001 -0.000001 6 H 0.000054 0.000863 -0.000011 0.000046 7 C 0.000002 0.544563 -0.051775 -0.054817 8 H 0.000035 -0.038967 -0.001941 0.002189 9 C -0.051577 0.000198 0.000001 -0.000001 10 H -0.002096 0.000000 0.000000 0.000000 11 C 0.395995 0.000054 0.000000 0.000000 12 H -0.021370 0.000004 0.000000 0.000000 13 H 0.466343 0.000000 0.000000 0.000000 14 C 0.000000 5.195736 0.396778 0.399798 15 H 0.000000 0.396778 0.467850 -0.021973 16 H 0.000000 0.399798 -0.021973 0.472546 Mulliken atomic charges: 1 1 C -0.458715 2 H 0.218662 3 H 0.218326 4 C -0.453866 5 H 0.222941 6 H 0.224274 7 C -0.203826 8 H 0.234546 9 C -0.210184 10 H 0.219559 11 C -0.418559 12 H 0.208448 13 H 0.210168 14 C -0.421812 15 H 0.208476 16 H 0.201563 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021727 4 C -0.006651 7 C 0.030719 9 C 0.009375 11 C 0.000057 14 C -0.011773 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 771.9381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2967 Z= -0.0515 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0522 YY= -37.4365 ZZ= -39.2180 XY= -0.8897 XZ= -2.1033 YZ= -0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1500 YY= 1.4658 ZZ= -0.3158 XY= -0.8897 XZ= -2.1033 YZ= -0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7476 YYY= -0.4752 ZZZ= -0.0852 XYY= -0.1283 XXY= -4.9239 XXZ= 1.0550 XZZ= 4.0025 YZZ= 0.8145 YYZ= 0.1329 XYZ= -1.8074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.6837 YYYY= -212.9544 ZZZZ= -90.0063 XXXY= -11.2119 XXXZ= -30.3022 YYYX= 2.8025 YYYZ= 1.4216 ZZZX= -2.5841 ZZZY= -2.9684 XXYY= -148.5046 XXZZ= -145.8355 YYZZ= -50.9712 XXYZ= 1.2991 YYXZ= 0.0180 ZZXY= -3.3520 N-N= 2.176680390221D+02 E-N=-9.735528869773D+02 KE= 2.312810200786D+02 1|1|UNPC-CH-LAPTOP-01|FOpt|RHF|3-21G|C6H10|KMT07|11-Feb-2010|0||# opt hf/3-21g geom=connectivity||khaiming_react_gauche3||0,1|C,-1.120126818 7,1.2791348704,-0.0423598413|H,-0.8699896672,1.8543819261,0.842145889| H,-2.200844937,1.1628625132,-0.0626476405|C,-0.6816290255,2.0656937544 ,-1.3080166821|H,-1.0686015363,3.0785169113,-1.2348760276|H,0.40010946 26,2.1239438103,-1.3340570094|C,-0.4634317636,-0.0769685446,0.02899790 33|H,-0.6467519551,-0.725554804,-0.8085697324|C,-1.2019806591,1.429082 5175,-2.5736334376|H,-2.2748704449,1.395023192,-2.6643212895|C,-0.4507 73883,0.9275023299,-3.5313417457|H,0.6221430431,0.9430946017,-3.475804 7007|H,-0.8763355601,0.4833595174,-4.4110752341|C,0.3060606891,-0.4823 332842,1.0170437897|H,0.7590410749,-1.4555576248,1.0180912389|H,0.5156 276708,0.1406709734,1.8674290599||Version=IA32W-G09RevA.02|State=1-A|H F=-231.6926612|RMSD=2.805e-009|RMSF=1.624e-005|Dipole=-0.0795762,0.106 9887,-0.0125697|Quadrupole=0.4714267,-0.4054067,-0.06602,-0.6504091,0. 6914502,1.6696985|PG=C01 [X(C6H10)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 2 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 12:36:16 2010.