Entering Link 1 = C:\G09W\l1.exe PID= 2020. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 10-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\anti_4.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; ------ anti 4 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.45093 -0.69773 -0.08778 C 1.52269 0.38139 0.12798 C 0.49195 -1.24049 -1.49471 C 1.26423 1.60258 -0.71849 C 0.84661 -2.49572 -1.80387 C 2.09932 2.04354 -1.66981 H 0.61737 -1.52421 0.64311 H -0.5665 -0.289 0.11562 H 1.5252 0.7028 1.19697 H 2.53004 -0.04642 -0.08529 H 0.21673 -0.54814 -2.30864 H 0.32438 2.15064 -0.53404 H 0.86298 -2.8392 -2.84985 H 1.1332 -3.21949 -1.02636 H 1.86114 2.94002 -2.26295 H 3.04431 1.52433 -1.88878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 estimate D2E/DX2 ! ! R2 R(1,3) 1.5086 estimate D2E/DX2 ! ! R3 R(1,7) 1.1158 estimate D2E/DX2 ! ! R4 R(1,8) 1.1152 estimate D2E/DX2 ! ! R5 R(2,4) 1.5082 estimate D2E/DX2 ! ! R6 R(2,9) 1.1163 estimate D2E/DX2 ! ! R7 R(2,10) 1.115 estimate D2E/DX2 ! ! R8 R(3,5) 1.3405 estimate D2E/DX2 ! ! R9 R(3,11) 1.1034 estimate D2E/DX2 ! ! R10 R(4,6) 1.3405 estimate D2E/DX2 ! ! R11 R(4,12) 1.1035 estimate D2E/DX2 ! ! R12 R(5,13) 1.1011 estimate D2E/DX2 ! ! R13 R(5,14) 1.1002 estimate D2E/DX2 ! ! R14 R(6,15) 1.101 estimate D2E/DX2 ! ! R15 R(6,16) 1.1002 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.3933 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.9207 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.6986 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.899 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.074 estimate D2E/DX2 ! ! A6 A(7,1,8) 106.7452 estimate D2E/DX2 ! ! A7 A(1,2,4) 111.7411 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.7763 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.5079 estimate D2E/DX2 ! ! A10 A(4,2,9) 107.7413 estimate D2E/DX2 ! ! A11 A(4,2,10) 110.9858 estimate D2E/DX2 ! ! A12 A(9,2,10) 106.9549 estimate D2E/DX2 ! ! A13 A(1,3,5) 123.9998 estimate D2E/DX2 ! ! A14 A(1,3,11) 117.0914 estimate D2E/DX2 ! ! A15 A(5,3,11) 118.9076 estimate D2E/DX2 ! ! A16 A(2,4,6) 123.9121 estimate D2E/DX2 ! ! A17 A(2,4,12) 117.0193 estimate D2E/DX2 ! ! A18 A(6,4,12) 119.0677 estimate D2E/DX2 ! ! A19 A(3,5,13) 121.0071 estimate D2E/DX2 ! ! A20 A(3,5,14) 121.4614 estimate D2E/DX2 ! ! A21 A(13,5,14) 117.5315 estimate D2E/DX2 ! ! A22 A(4,6,15) 121.025 estimate D2E/DX2 ! ! A23 A(4,6,16) 121.4052 estimate D2E/DX2 ! ! A24 A(15,6,16) 117.5697 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 65.2142 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -175.3137 estimate D2E/DX2 ! ! D3 D(3,1,2,10) -58.1748 estimate D2E/DX2 ! ! D4 D(7,1,2,4) -173.4054 estimate D2E/DX2 ! ! D5 D(7,1,2,9) -53.9333 estimate D2E/DX2 ! ! D6 D(7,1,2,10) 63.2056 estimate D2E/DX2 ! ! D7 D(8,1,2,4) -56.3337 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 63.1384 estimate D2E/DX2 ! ! D9 D(8,1,2,10) -179.7227 estimate D2E/DX2 ! ! D10 D(2,1,3,5) 113.0011 estimate D2E/DX2 ! ! D11 D(2,1,3,11) -66.5958 estimate D2E/DX2 ! ! D12 D(7,1,3,5) -7.8077 estimate D2E/DX2 ! ! D13 D(7,1,3,11) 172.5954 estimate D2E/DX2 ! ! D14 D(8,1,3,5) -124.5111 estimate D2E/DX2 ! ! D15 D(8,1,3,11) 55.892 estimate D2E/DX2 ! ! D16 D(1,2,4,6) -117.791 estimate D2E/DX2 ! ! D17 D(1,2,4,12) 61.8702 estimate D2E/DX2 ! ! D18 D(9,2,4,6) 121.5431 estimate D2E/DX2 ! ! D19 D(9,2,4,12) -58.7957 estimate D2E/DX2 ! ! D20 D(10,2,4,6) 4.7576 estimate D2E/DX2 ! ! D21 D(10,2,4,12) -175.5813 estimate D2E/DX2 ! ! D22 D(1,3,5,13) -179.7602 estimate D2E/DX2 ! ! D23 D(1,3,5,14) 0.1297 estimate D2E/DX2 ! ! D24 D(11,3,5,13) -0.1701 estimate D2E/DX2 ! ! D25 D(11,3,5,14) 179.7197 estimate D2E/DX2 ! ! D26 D(2,4,6,15) 179.7766 estimate D2E/DX2 ! ! D27 D(2,4,6,16) -0.0781 estimate D2E/DX2 ! ! D28 D(12,4,6,15) 0.122 estimate D2E/DX2 ! ! D29 D(12,4,6,16) -179.7327 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450927 -0.697733 -0.087776 2 6 0 1.522693 0.381385 0.127984 3 6 0 0.491950 -1.240492 -1.494708 4 6 0 1.264233 1.602579 -0.718490 5 6 0 0.846605 -2.495717 -1.803871 6 6 0 2.099324 2.043543 -1.669805 7 1 0 0.617373 -1.524208 0.643110 8 1 0 -0.566498 -0.288996 0.115622 9 1 0 1.525203 0.702799 1.196966 10 1 0 2.530036 -0.046419 -0.085290 11 1 0 0.216729 -0.548141 -2.308641 12 1 0 0.324380 2.150640 -0.534040 13 1 0 0.862982 -2.839202 -2.849851 14 1 0 1.133195 -3.219491 -1.026364 15 1 0 1.861139 2.940016 -2.262947 16 1 0 3.044314 1.524332 -1.888781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536141 0.000000 3 C 1.508552 2.515163 0.000000 4 C 2.520060 1.508189 3.046636 0.000000 5 C 2.516801 3.530846 1.340504 4.260105 0.000000 6 C 3.568560 2.515416 3.660491 1.340458 4.710856 7 H 1.115778 2.171691 2.160206 3.471193 2.642743 8 H 1.115164 2.194147 2.149144 2.761408 3.248220 9 H 2.183145 1.116260 3.476938 2.132295 4.438020 10 H 2.178741 1.115008 2.750648 2.173107 3.433150 11 H 2.238184 2.916625 1.103442 2.872532 2.108219 12 H 2.885896 2.237072 3.528560 1.103502 4.844979 13 H 3.519196 4.435640 2.128368 4.942987 1.101056 14 H 2.775914 3.801386 2.132364 4.833665 1.100227 15 H 4.466910 3.518194 4.465593 2.128469 5.548624 16 H 3.860939 2.772905 3.783399 2.131758 4.582350 6 7 8 9 10 6 C 0.000000 7 H 4.502733 0.000000 8 H 3.966749 1.790403 0.000000 9 H 3.216455 2.467888 2.555029 0.000000 10 H 2.657845 2.524422 3.112512 1.793097 0.000000 11 H 3.266359 3.134654 2.560791 3.945407 3.247523 12 H 2.109943 3.869888 2.677228 2.556287 3.145372 13 H 5.173224 3.740362 4.164252 5.418582 4.268665 14 H 5.389522 2.434584 3.575037 4.525619 3.592377 15 H 1.101006 5.470047 4.688020 4.133883 3.756116 16 H 1.100244 4.646946 4.510405 3.536163 2.446287 11 12 13 14 15 11 H 0.000000 12 H 3.231751 0.000000 13 H 2.441211 5.527350 0.000000 14 H 3.101654 5.452969 1.882217 0.000000 15 H 3.856606 2.444149 5.894076 6.324442 0.000000 16 H 3.530816 3.102519 4.972152 5.186521 1.882569 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 -0.700364 0.995500 -0.256236 2 6 0 0.639515 0.919461 0.491207 3 6 0 -1.332387 -0.367444 -0.392830 4 6 0 1.669830 0.139964 -0.286914 5 6 0 -2.469874 -0.730702 0.216367 6 6 0 2.232986 -0.996263 0.147447 7 1 0 -1.386225 1.678229 0.299134 8 1 0 -0.561065 1.435979 -1.271207 9 1 0 1.041348 1.948434 0.651770 10 1 0 0.478372 0.472265 1.499815 11 1 0 -0.811430 -1.101234 -1.031374 12 1 0 1.961887 0.540289 -1.272895 13 1 0 -2.885878 -1.741633 0.084899 14 1 0 -3.021129 -0.034414 0.865828 15 1 0 2.978889 -1.529156 -0.462361 16 1 0 1.967002 -1.431855 1.122151 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5754908 1.9907343 1.6996597 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 216.5610735205 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) = -231.685189778 A.U. after 12 cycles Convg = 0.2964D-08 -V/T = 2.0040 ********************************************************************** 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 -- -11.18014 -11.17631 -11.17616 -11.17569 -11.16757 Alpha occ. eigenvalues -- -11.16421 -1.09690 -1.04080 -0.96920 -0.85785 Alpha occ. eigenvalues -- -0.75932 -0.73626 -0.64543 -0.62763 -0.59249 Alpha occ. eigenvalues -- -0.59077 -0.54617 -0.51459 -0.50283 -0.47157 Alpha occ. eigenvalues -- -0.46164 -0.36317 -0.34951 Alpha virt. eigenvalues -- 0.18152 0.18688 0.28454 0.28938 0.29595 Alpha virt. eigenvalues -- 0.30190 0.32579 0.35078 0.35455 0.36538 Alpha virt. eigenvalues -- 0.37448 0.38083 0.44303 0.49966 0.52292 Alpha virt. eigenvalues -- 0.58952 0.59613 0.87438 0.89126 0.95015 Alpha virt. eigenvalues -- 0.95639 0.97082 1.01214 1.02900 1.03866 Alpha virt. eigenvalues -- 1.09157 1.09708 1.10464 1.10884 1.14003 Alpha virt. eigenvalues -- 1.17408 1.18026 1.27069 1.29686 1.32526 Alpha virt. eigenvalues -- 1.32796 1.36135 1.37120 1.37954 1.40203 Alpha virt. eigenvalues -- 1.41729 1.52573 1.60229 1.63713 1.63909 Alpha virt. eigenvalues -- 1.74458 1.76208 1.99020 2.08829 2.32673 Alpha virt. eigenvalues -- 2.47706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.470098 0.238685 0.260936 -0.096061 -0.079558 0.000724 2 C 0.238685 5.462151 -0.097651 0.264551 0.000749 -0.079522 3 C 0.260936 -0.097651 5.300338 -0.001097 0.536995 0.000459 4 C -0.096061 0.264551 -0.001097 5.302369 0.000173 0.535168 5 C -0.079558 0.000749 0.536995 0.000173 5.204854 0.000057 6 C 0.000724 -0.079522 0.000459 0.535168 0.000057 5.203016 7 H 0.392429 -0.039422 -0.048499 0.003711 0.001222 -0.000052 8 H 0.384169 -0.045328 -0.048007 -0.001007 0.001109 0.000144 9 H -0.043485 0.384339 0.004198 -0.050727 -0.000029 0.001030 10 H -0.041609 0.389346 -0.000451 -0.045797 0.001145 0.001471 11 H -0.036771 -0.000944 0.392746 0.003600 -0.038392 0.001137 12 H 0.000172 -0.037762 0.000162 0.394873 0.000001 -0.039010 13 H 0.002434 -0.000068 -0.050070 0.000001 0.392838 0.000001 14 H -0.001313 0.000023 -0.053261 -0.000002 0.395965 -0.000001 15 H -0.000073 0.002437 0.000005 -0.050364 0.000000 0.391952 16 H 0.000006 -0.001345 0.000089 -0.052483 0.000008 0.396024 7 8 9 10 11 12 1 C 0.392429 0.384169 -0.043485 -0.041609 -0.036771 0.000172 2 C -0.039422 -0.045328 0.384339 0.389346 -0.000944 -0.037762 3 C -0.048499 -0.048007 0.004198 -0.000451 0.392746 0.000162 4 C 0.003711 -0.001007 -0.050727 -0.045797 0.003600 0.394873 5 C 0.001222 0.001109 -0.000029 0.001145 -0.038392 0.000001 6 C -0.000052 0.000144 0.001030 0.001471 0.001137 -0.039010 7 H 0.498389 -0.022384 -0.002134 -0.001051 0.001917 -0.000034 8 H -0.022384 0.516511 -0.000727 0.002811 -0.000455 0.001659 9 H -0.002134 -0.000727 0.514591 -0.021518 -0.000002 -0.000659 10 H -0.001051 0.002811 -0.021518 0.491520 0.000231 0.001881 11 H 0.001917 -0.000455 -0.000002 0.000231 0.445999 0.000063 12 H -0.000034 0.001659 -0.000659 0.001881 0.000063 0.460980 13 H 0.000065 -0.000061 0.000001 -0.000012 -0.001683 0.000000 14 H 0.002319 0.000055 -0.000002 0.000077 0.001958 0.000000 15 H 0.000001 0.000001 -0.000063 0.000066 0.000028 -0.001740 16 H -0.000001 0.000004 0.000052 0.002176 0.000021 0.001995 13 14 15 16 1 C 0.002434 -0.001313 -0.000073 0.000006 2 C -0.000068 0.000023 0.002437 -0.001345 3 C -0.050070 -0.053261 0.000005 0.000089 4 C 0.000001 -0.000002 -0.050364 -0.052483 5 C 0.392838 0.395965 0.000000 0.000008 6 C 0.000001 -0.000001 0.391952 0.396024 7 H 0.000065 0.002319 0.000001 -0.000001 8 H -0.000061 0.000055 0.000001 0.000004 9 H 0.000001 -0.000002 -0.000063 0.000052 10 H -0.000012 0.000077 0.000066 0.002176 11 H -0.001683 0.001958 0.000028 0.000021 12 H 0.000000 0.000000 -0.001740 0.001995 13 H 0.471380 -0.020166 0.000000 0.000000 14 H -0.020166 0.474983 0.000000 0.000000 15 H 0.000000 0.000000 0.472169 -0.019743 16 H 0.000000 0.000000 -0.019743 0.466514 Mulliken atomic charges: 1 1 C -0.450782 2 C -0.440240 3 C -0.196893 4 C -0.206906 5 C -0.417135 6 C -0.412597 7 H 0.213523 8 H 0.211506 9 H 0.215134 10 H 0.219714 11 H 0.230547 12 H 0.217419 13 H 0.205339 14 H 0.199365 15 H 0.205323 16 H 0.206683 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025754 2 C -0.005392 3 C 0.033654 4 C 0.010513 5 C -0.012431 6 C -0.000591 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 763.8920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1354 Y= 0.2911 Z= -0.0703 Tot= 0.3287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7517 YY= -37.8564 ZZ= -38.8865 XY= -0.6369 XZ= -2.3668 YZ= 0.0299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5868 YY= 1.3085 ZZ= 0.2784 XY= -0.6369 XZ= -2.3668 YZ= 0.0299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0397 YYY= -0.6165 ZZZ= -0.1229 XYY= -0.1996 XXY= -5.2510 XXZ= 1.2453 XZZ= 3.1681 YZZ= 0.5820 YYZ= -0.2374 XYZ= -2.0693 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -757.2947 YYYY= -224.5054 ZZZZ= -96.8077 XXXY= -8.5204 XXXZ= -33.0395 YYYX= 3.5899 YYYZ= 1.9095 ZZZX= -3.4091 ZZZY= -2.6786 XXYY= -146.1483 XXZZ= -141.0397 YYZZ= -53.3445 XXYZ= 2.4248 YYXZ= 0.6159 ZZXY= -3.1901 N-N= 2.165610735205D+02 E-N=-9.709267845476D+02 KE= 2.307667217983D+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 -0.015503913 -0.014297900 0.014251158 2 6 0.016070226 0.007707608 0.017307875 3 6 0.002542826 -0.021280616 -0.020509979 4 6 0.010375181 0.018069421 -0.022147442 5 6 -0.003659259 0.013579541 0.001004156 6 6 -0.010720002 -0.001634670 0.008374607 7 1 -0.003441901 0.013817103 -0.014115777 8 1 0.017903929 -0.003951375 -0.002199500 9 1 -0.000996170 -0.007997208 -0.016494421 10 1 -0.019024686 0.008466963 0.001947593 11 1 0.005377185 -0.010985947 0.016116586 12 1 0.015320434 -0.010614289 -0.001520747 13 1 0.000511220 0.004504070 0.019274875 14 1 -0.004929849 0.010937544 -0.013874164 15 1 0.006019346 -0.015997301 0.009622967 16 1 -0.015844567 0.009677057 0.002962215 ------------------------------------------------------------------- Cartesian Forces: Max 0.022147442 RMS 0.012247021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030789226 RMS 0.009215449 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 --- 0.00288 0.00653 0.00658 0.01560 0.01566 Eigenvalues --- 0.02876 0.02876 0.02876 0.02876 0.04147 Eigenvalues --- 0.04178 0.05391 0.05403 0.09202 0.09246 Eigenvalues --- 0.12716 0.12750 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21914 0.21931 Eigenvalues --- 0.22000 0.22000 0.28863 0.31496 0.31533 Eigenvalues --- 0.31946 0.31996 0.32059 0.32076 0.33298 Eigenvalues --- 0.33304 0.33566 0.33571 0.33655 0.33657 Eigenvalues --- 0.57092 0.571031000.000001000.000001000.00000 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=-1.51083610D-02 EMin= 2.87866030D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03550701 RMS(Int)= 0.00028342 Iteration 2 RMS(Cart)= 0.00045901 RMS(Int)= 0.00006168 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90289 0.00624 0.00000 0.02054 0.02054 2.92342 R2 2.85075 -0.00071 0.00000 -0.00216 -0.00216 2.84859 R3 2.10851 -0.01999 0.00000 -0.05967 -0.05967 2.04884 R4 2.10735 -0.01818 0.00000 -0.05417 -0.05417 2.05319 R5 2.85006 0.00023 0.00000 0.00070 0.00070 2.85077 R6 2.10943 -0.01810 0.00000 -0.05410 -0.05410 2.05532 R7 2.10706 -0.02081 0.00000 -0.06196 -0.06196 2.04510 R8 2.53319 -0.03079 0.00000 -0.05254 -0.05254 2.48065 R9 2.08520 -0.02012 0.00000 -0.05780 -0.05780 2.02740 R10 2.53310 -0.03029 0.00000 -0.05168 -0.05168 2.48142 R11 2.08532 -0.01857 0.00000 -0.05336 -0.05336 2.03196 R12 2.08069 -0.01971 0.00000 -0.05619 -0.05619 2.02451 R13 2.07913 -0.01828 0.00000 -0.05199 -0.05199 2.02714 R14 2.08060 -0.01951 0.00000 -0.05562 -0.05562 2.02498 R15 2.07916 -0.01876 0.00000 -0.05336 -0.05336 2.02580 A1 1.94418 0.00332 0.00000 0.01437 0.01437 1.95855 A2 1.90102 0.00122 0.00000 0.01207 0.01209 1.91312 A3 1.93206 -0.00438 0.00000 -0.03088 -0.03085 1.90121 A4 1.91810 -0.00266 0.00000 -0.01231 -0.01242 1.90568 A5 1.90370 0.00144 0.00000 0.01243 0.01255 1.91625 A6 1.86306 0.00091 0.00000 0.00365 0.00372 1.86677 A7 1.95025 0.00406 0.00000 0.01722 0.01723 1.96748 A8 1.91596 -0.00338 0.00000 -0.01837 -0.01858 1.89738 A9 1.91127 -0.00070 0.00000 -0.00693 -0.00693 1.90434 A10 1.88044 0.00131 0.00000 0.01951 0.01961 1.90005 A11 1.93707 -0.00265 0.00000 -0.01759 -0.01750 1.91956 A12 1.86672 0.00122 0.00000 0.00583 0.00580 1.87251 A13 2.16420 0.00188 0.00000 0.00798 0.00796 2.17216 A14 2.04363 -0.00301 0.00000 -0.01586 -0.01588 2.02775 A15 2.07533 0.00113 0.00000 0.00779 0.00777 2.08310 A16 2.16267 0.00484 0.00000 0.02061 0.02061 2.18328 A17 2.04237 -0.00468 0.00000 -0.02319 -0.02319 2.01918 A18 2.07812 -0.00017 0.00000 0.00259 0.00259 2.08071 A19 2.11197 0.00166 0.00000 0.00947 0.00947 2.12144 A20 2.11990 0.00063 0.00000 0.00360 0.00360 2.12350 A21 2.05131 -0.00229 0.00000 -0.01306 -0.01306 2.03825 A22 2.11228 0.00197 0.00000 0.01127 0.01127 2.12355 A23 2.11892 0.00022 0.00000 0.00124 0.00124 2.12016 A24 2.05198 -0.00219 0.00000 -0.01250 -0.01251 2.03947 D1 1.13820 -0.00034 0.00000 -0.00064 -0.00067 1.13753 D2 -3.05980 0.00166 0.00000 0.02262 0.02245 -3.03735 D3 -1.01534 0.00076 0.00000 0.01493 0.01489 -1.00045 D4 -3.02650 -0.00072 0.00000 0.00124 0.00134 -3.02516 D5 -0.94131 0.00128 0.00000 0.02449 0.02446 -0.91685 D6 1.10315 0.00038 0.00000 0.01680 0.01690 1.12004 D7 -0.98321 -0.00142 0.00000 -0.00494 -0.00487 -0.98808 D8 1.10197 0.00058 0.00000 0.01832 0.01826 1.12023 D9 -3.13675 -0.00032 0.00000 0.01063 0.01069 -3.12606 D10 1.97224 0.00151 0.00000 0.01900 0.01897 1.99121 D11 -1.16232 0.00191 0.00000 0.03229 0.03220 -1.13012 D12 -0.13627 -0.00042 0.00000 0.00267 0.00273 -0.13354 D13 3.01236 -0.00002 0.00000 0.01596 0.01596 3.02831 D14 -2.17313 -0.00083 0.00000 -0.00192 -0.00185 -2.17498 D15 0.97550 -0.00043 0.00000 0.01137 0.01137 0.98687 D16 -2.05584 -0.00035 0.00000 0.00188 0.00201 -2.05383 D17 1.07984 -0.00027 0.00000 0.00446 0.00458 1.08441 D18 2.12133 0.00050 0.00000 0.00138 0.00125 2.12257 D19 -1.02618 0.00058 0.00000 0.00396 0.00381 -1.02237 D20 0.08303 -0.00028 0.00000 -0.00747 -0.00745 0.07559 D21 -3.06447 -0.00019 0.00000 -0.00489 -0.00488 -3.06935 D22 -3.13741 0.00043 0.00000 0.01179 0.01184 -3.12557 D23 0.00226 0.00057 0.00000 0.01487 0.01492 0.01718 D24 -0.00297 0.00001 0.00000 -0.00181 -0.00186 -0.00483 D25 3.13670 0.00014 0.00000 0.00127 0.00122 3.13792 D26 3.13769 0.00020 0.00000 0.00495 0.00496 -3.14053 D27 -0.00136 -0.00003 0.00000 -0.00026 -0.00025 -0.00162 D28 0.00213 0.00012 0.00000 0.00239 0.00238 0.00451 D29 -3.13693 -0.00010 0.00000 -0.00282 -0.00283 -3.13975 Item Value Threshold Converged? Maximum Force 0.030789 0.000450 NO RMS Force 0.009215 0.000300 NO Maximum Displacement 0.097334 0.001800 NO RMS Displacement 0.035422 0.001200 NO Predicted change in Energy=-7.904024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458371 -0.708557 -0.100420 2 6 0 1.525199 0.390540 0.116612 3 6 0 0.496135 -1.271428 -1.498287 4 6 0 1.280204 1.615665 -0.728849 5 6 0 0.828462 -2.506751 -1.792776 6 6 0 2.092950 2.068179 -1.655635 7 1 0 0.613149 -1.511599 0.611377 8 1 0 -0.524110 -0.290963 0.101636 9 1 0 1.519736 0.679931 1.165022 10 1 0 2.503828 -0.018046 -0.099133 11 1 0 0.247663 -0.590813 -2.289517 12 1 0 0.359450 2.137199 -0.538042 13 1 0 0.853538 -2.854151 -2.805899 14 1 0 1.086857 -3.217121 -1.031643 15 1 0 1.863994 2.946971 -2.224471 16 1 0 3.019157 1.575839 -1.876856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547009 0.000000 3 C 1.507409 2.535549 0.000000 4 C 2.544079 1.508562 3.089030 0.000000 5 C 2.496906 3.539138 1.312702 4.281393 0.000000 6 C 3.577821 2.505529 3.705071 1.313110 4.748444 7 H 1.084200 2.166740 2.126513 3.467125 2.610870 8 H 1.086500 2.159708 2.135876 2.753269 3.213715 9 H 2.157715 1.087630 3.456700 2.125964 4.402427 10 H 2.158865 1.082222 2.749441 2.136074 3.445131 11 H 2.202364 2.895619 1.072856 2.893160 2.062740 12 H 2.880907 2.199627 3.543938 1.075264 4.833281 13 H 3.475536 4.418169 2.083890 4.947266 1.071323 14 H 2.748648 3.811280 2.086248 4.846122 1.072715 15 H 4.455362 3.482929 4.493693 2.085683 5.567924 16 H 3.864170 2.758761 3.823072 2.084098 4.633978 6 7 8 9 10 6 C 0.000000 7 H 4.488204 0.000000 8 H 3.937329 1.744462 0.000000 9 H 3.195609 2.435411 2.500147 0.000000 10 H 2.635120 2.512010 3.046835 1.747483 0.000000 11 H 3.298050 3.065390 2.530446 3.894458 3.196268 12 H 2.063687 3.833961 2.661924 2.523949 3.071820 13 H 5.204670 3.679403 4.113588 5.357403 4.253649 14 H 5.416271 2.415103 3.527313 4.494412 3.620976 15 H 1.071574 5.430056 4.647369 4.092267 3.703752 16 H 1.072006 4.638152 4.467004 3.507697 2.442608 11 12 13 14 15 11 H 0.000000 12 H 3.243796 0.000000 13 H 2.399257 5.504624 0.000000 14 H 3.030510 5.426003 1.825970 0.000000 15 H 3.890074 2.400714 5.917103 6.326359 0.000000 16 H 3.542012 3.030114 5.017752 5.236472 1.826265 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 -0.711639 0.980079 -0.254758 2 6 0 0.647707 0.913538 0.480761 3 6 0 -1.360693 -0.374973 -0.376606 4 6 0 1.685560 0.128603 -0.282454 5 6 0 -2.482003 -0.717175 0.213943 6 6 0 2.258871 -0.974722 0.139737 7 1 0 -1.380062 1.648953 0.275627 8 1 0 -0.557289 1.404299 -1.243036 9 1 0 1.013235 1.926864 0.630760 10 1 0 0.499800 0.476787 1.459830 11 1 0 -0.841649 -1.096104 -0.977925 12 1 0 1.955249 0.525103 -1.244872 13 1 0 -2.894928 -1.699865 0.106489 14 1 0 -3.029500 -0.027074 0.826090 15 1 0 2.992259 -1.488465 -0.448891 16 1 0 2.016067 -1.402603 1.092187 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8204821 1.9642339 1.6856738 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 218.1095738036 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) = -231.692375357 A.U. after 11 cycles Convg = 0.5287D-08 -V/T = 2.0015 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 -0.003508826 -0.001865516 0.000280730 2 6 0.003029769 0.001747495 0.001967241 3 6 -0.000427101 0.003805157 0.000096948 4 6 -0.003322279 -0.001442711 0.001750001 5 6 0.000521569 -0.002509524 0.000165183 6 6 0.001646597 0.000110659 -0.001193660 7 1 0.001296044 0.000498099 0.000881312 8 1 -0.000383951 0.000779634 -0.000528473 9 1 -0.000921712 -0.000367215 -0.000206775 10 1 0.000963774 -0.000697981 -0.000916010 11 1 -0.000157602 0.002199636 -0.000468617 12 1 -0.001685605 0.000073144 0.001141080 13 1 0.000234110 -0.001375978 -0.001156031 14 1 0.000538562 -0.001829609 0.000419280 15 1 0.000362990 0.001017006 -0.001077085 16 1 0.001813661 -0.000142295 -0.001155124 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805157 RMS 0.001471201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005834102 RMS 0.001272205 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.19D-03 DEPred=-7.90D-03 R= 9.09D-01 SS= 1.41D+00 RLast= 2.16D-01 DXNew= 5.0454D-01 6.4661D-01 Trust test= 9.09D-01 RLast= 2.16D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00653 0.00658 0.01575 0.01579 Eigenvalues --- 0.02876 0.02876 0.02876 0.02877 0.04088 Eigenvalues --- 0.04113 0.05410 0.05428 0.09259 0.09335 Eigenvalues --- 0.12821 0.12869 0.15762 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21950 0.21960 Eigenvalues --- 0.22000 0.22188 0.28709 0.31459 0.31532 Eigenvalues --- 0.31817 0.31994 0.32056 0.32213 0.33301 Eigenvalues --- 0.33404 0.33568 0.33604 0.33656 0.35586 Eigenvalues --- 0.57094 0.612921000.000001000.000001000.00000 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=-3.66488269D-04 EMin= 2.88061285D-03 Quartic linear search produced a step of -0.06652. Iteration 1 RMS(Cart)= 0.03932677 RMS(Int)= 0.00074083 Iteration 2 RMS(Cart)= 0.00093092 RMS(Int)= 0.00001762 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92342 0.00156 -0.00137 0.00688 0.00552 2.92894 R2 2.84859 0.00078 0.00014 0.00213 0.00227 2.85086 R3 2.04884 0.00039 0.00397 -0.00419 -0.00022 2.04862 R4 2.05319 0.00055 0.00360 -0.00325 0.00035 2.05354 R5 2.85077 0.00018 -0.00005 0.00060 0.00055 2.85132 R6 2.05532 -0.00029 0.00360 -0.00569 -0.00210 2.05323 R7 2.04510 0.00132 0.00412 -0.00171 0.00241 2.04751 R8 2.48065 0.00583 0.00349 0.00502 0.00852 2.48917 R9 2.02740 0.00178 0.00384 -0.00018 0.00367 2.03107 R10 2.48142 0.00512 0.00344 0.00394 0.00737 2.48879 R11 2.03196 0.00168 0.00355 -0.00005 0.00350 2.03546 R12 2.02451 0.00154 0.00374 -0.00071 0.00302 2.02753 R13 2.02714 0.00164 0.00346 -0.00009 0.00337 2.03051 R14 2.02498 0.00133 0.00370 -0.00127 0.00243 2.02741 R15 2.02580 0.00187 0.00355 0.00043 0.00398 2.02978 A1 1.95855 -0.00137 -0.00096 -0.00646 -0.00743 1.95112 A2 1.91312 -0.00066 -0.00080 -0.00532 -0.00611 1.90701 A3 1.90121 0.00016 0.00205 -0.00603 -0.00400 1.89721 A4 1.90568 0.00127 0.00083 0.00837 0.00917 1.91485 A5 1.91625 0.00029 -0.00084 0.00111 0.00022 1.91647 A6 1.86677 0.00038 -0.00025 0.00905 0.00877 1.87554 A7 1.96748 -0.00236 -0.00115 -0.01075 -0.01192 1.95556 A8 1.89738 0.00003 0.00124 -0.00571 -0.00448 1.89290 A9 1.90434 0.00055 0.00046 0.00085 0.00132 1.90566 A10 1.90005 0.00089 -0.00130 0.00468 0.00330 1.90334 A11 1.91956 0.00081 0.00116 0.00226 0.00340 1.92296 A12 1.87251 0.00018 -0.00039 0.00960 0.00920 1.88172 A13 2.17216 -0.00017 -0.00053 0.00002 -0.00051 2.17165 A14 2.02775 -0.00124 0.00106 -0.00893 -0.00787 2.01988 A15 2.08310 0.00141 -0.00052 0.00882 0.00830 2.09140 A16 2.18328 -0.00050 -0.00137 -0.00020 -0.00157 2.18171 A17 2.01918 -0.00092 0.00154 -0.00795 -0.00641 2.01277 A18 2.08071 0.00142 -0.00017 0.00816 0.00798 2.08870 A19 2.12144 0.00056 -0.00063 0.00417 0.00354 2.12498 A20 2.12350 0.00080 -0.00024 0.00499 0.00475 2.12825 A21 2.03825 -0.00136 0.00087 -0.00917 -0.00830 2.02995 A22 2.12355 0.00029 -0.00075 0.00279 0.00204 2.12559 A23 2.12016 0.00094 -0.00008 0.00558 0.00550 2.12566 A24 2.03947 -0.00123 0.00083 -0.00837 -0.00754 2.03193 D1 1.13753 -0.00003 0.00004 0.04150 0.04153 1.17907 D2 -3.03735 -0.00041 -0.00149 0.03654 0.03508 -3.00227 D3 -1.00045 0.00013 -0.00099 0.04528 0.04429 -0.95616 D4 -3.02516 0.00021 -0.00009 0.04410 0.04400 -2.98116 D5 -0.91685 -0.00017 -0.00163 0.03913 0.03754 -0.87931 D6 1.12004 0.00038 -0.00112 0.04788 0.04675 1.16680 D7 -0.98808 0.00039 0.00032 0.04852 0.04882 -0.93926 D8 1.12023 0.00001 -0.00121 0.04356 0.04236 1.16259 D9 -3.12606 0.00055 -0.00071 0.05230 0.05157 -3.07449 D10 1.99121 0.00012 -0.00126 0.03882 0.03756 2.02877 D11 -1.13012 0.00014 -0.00214 0.04365 0.04149 -1.08863 D12 -0.13354 0.00097 -0.00018 0.04403 0.04388 -0.08966 D13 3.02831 0.00099 -0.00106 0.04885 0.04781 3.07612 D14 -2.17498 -0.00039 0.00012 0.02760 0.02771 -2.14727 D15 0.98687 -0.00037 -0.00076 0.03243 0.03165 1.01852 D16 -2.05383 -0.00016 -0.00013 0.00062 0.00048 -2.05335 D17 1.08441 -0.00015 -0.00030 0.00197 0.00165 1.08607 D18 2.12257 0.00071 -0.00008 0.01155 0.01149 2.13407 D19 -1.02237 0.00072 -0.00025 0.01290 0.01267 -1.00970 D20 0.07559 -0.00049 0.00050 -0.00408 -0.00360 0.07199 D21 -3.06935 -0.00048 0.00032 -0.00273 -0.00242 -3.07177 D22 -3.12557 -0.00004 -0.00079 0.00148 0.00070 -3.12487 D23 0.01718 0.00004 -0.00099 0.00437 0.00339 0.02057 D24 -0.00483 -0.00009 0.00012 -0.00369 -0.00357 -0.00840 D25 3.13792 -0.00001 -0.00008 -0.00079 -0.00088 3.13704 D26 -3.14053 0.00001 -0.00033 0.00144 0.00112 -3.13942 D27 -0.00162 0.00003 0.00002 0.00124 0.00125 -0.00036 D28 0.00451 0.00000 -0.00016 0.00008 -0.00008 0.00443 D29 -3.13975 0.00002 0.00019 -0.00013 0.00006 -3.13969 Item Value Threshold Converged? Maximum Force 0.005834 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.170080 0.001800 NO RMS Displacement 0.039298 0.001200 NO Predicted change in Energy=-2.138565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461238 -0.703650 -0.110765 2 6 0 1.538859 0.387699 0.112771 3 6 0 0.524874 -1.276246 -1.505036 4 6 0 1.275584 1.621496 -0.714917 5 6 0 0.814037 -2.531065 -1.782267 6 6 0 2.074461 2.086508 -1.653043 7 1 0 0.598254 -1.495844 0.616485 8 1 0 -0.518419 -0.266872 0.063545 9 1 0 1.539802 0.659791 1.164671 10 1 0 2.513902 -0.020701 -0.124853 11 1 0 0.337666 -0.581753 -2.303673 12 1 0 0.354240 2.134886 -0.496430 13 1 0 0.862190 -2.889494 -2.792403 14 1 0 1.011165 -3.252739 -1.010988 15 1 0 1.836581 2.972037 -2.210074 16 1 0 3.000152 1.600841 -1.899905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549928 0.000000 3 C 1.508611 2.532622 0.000000 4 C 2.536624 1.508852 3.095927 0.000000 5 C 2.501566 3.554675 1.317210 4.312311 0.000000 6 C 3.572967 2.508170 3.705568 1.317012 4.788251 7 H 1.084084 2.164763 2.134118 3.456763 2.621499 8 H 1.086686 2.159463 2.137228 2.718525 3.210768 9 H 2.156156 1.086521 3.450457 2.127801 4.403719 10 H 2.163342 1.083496 2.727183 2.139723 3.455212 11 H 2.199767 2.867386 1.074797 2.873698 2.073310 12 H 2.866613 2.197068 3.561211 1.077116 4.861675 13 H 3.482795 4.431468 2.091331 4.983560 1.072923 14 H 2.758745 3.846307 2.094537 4.890372 1.074497 15 H 4.450768 3.487556 4.501728 2.091452 5.613621 16 H 3.867530 2.767301 3.815829 2.092548 4.676065 6 7 8 9 10 6 C 0.000000 7 H 4.490344 0.000000 8 H 3.899755 1.750164 0.000000 9 H 3.203262 2.415322 2.511465 0.000000 10 H 2.639848 2.528900 3.048125 1.753515 0.000000 11 H 3.249522 3.070959 2.536878 3.875045 3.130182 12 H 2.073464 3.805302 2.616017 2.518078 3.073884 13 H 5.246745 3.692213 4.115904 5.358639 4.251347 14 H 5.481823 2.430194 3.522733 4.507864 3.672809 15 H 1.072862 5.429995 4.604986 4.101641 3.709904 16 H 1.074112 4.657337 4.441152 3.522758 2.452885 11 12 13 14 15 11 H 0.000000 12 H 3.262901 0.000000 13 H 2.416537 5.547422 0.000000 14 H 3.042828 5.451863 1.824165 0.000000 15 H 3.858099 2.415519 5.970434 6.392726 0.000000 16 H 3.466350 3.042333 5.052776 5.320102 1.824905 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 -0.704149 0.968622 -0.265275 2 6 0 0.647581 0.907646 0.490626 3 6 0 -1.357167 -0.388350 -0.355280 4 6 0 1.692687 0.138292 -0.279103 5 6 0 -2.510439 -0.698135 0.200633 6 6 0 2.269504 -0.971761 0.132702 7 1 0 -1.366830 1.660400 0.242206 8 1 0 -0.527650 1.359267 -1.263840 9 1 0 0.999506 1.923400 0.648489 10 1 0 0.491702 0.455948 1.463064 11 1 0 -0.807711 -1.135494 -0.898478 12 1 0 1.961952 0.556417 -1.234534 13 1 0 -2.928802 -1.682978 0.121759 14 1 0 -3.085745 0.020691 0.754579 15 1 0 3.009891 -1.476445 -0.457344 16 1 0 2.025588 -1.419093 1.078279 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9176264 1.9451601 1.6733842 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 217.8157865181 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) = -231.692611839 A.U. after 11 cycles Convg = 0.2863D-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 -0.001132265 -0.001036623 -0.000264169 2 6 0.001205763 0.000836362 0.000037164 3 6 0.000680133 -0.001202069 -0.000122665 4 6 0.000549923 0.000444750 -0.000563174 5 6 -0.000748074 0.001349011 0.000424467 6 6 -0.000792958 -0.000518650 0.000802002 7 1 0.000178808 -0.000243036 0.000078388 8 1 -0.000288234 0.000029923 -0.000032187 9 1 -0.000055794 0.000182580 0.000207092 10 1 0.000061650 -0.000145103 -0.000008201 11 1 0.000128869 0.000295516 -0.000024810 12 1 -0.000087182 0.000094264 0.000021169 13 1 0.000044867 -0.000191045 -0.000361887 14 1 0.000095704 -0.000141598 0.000151993 15 1 -0.000075479 0.000291025 -0.000365356 16 1 0.000234270 -0.000045307 0.000020176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349011 RMS 0.000506883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001547627 RMS 0.000299611 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.36D-04 DEPred=-2.14D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 1.67D-01 DXNew= 8.4853D-01 5.0159D-01 Trust test= 1.11D+00 RLast= 1.67D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00537 0.00658 0.01585 0.01596 Eigenvalues --- 0.02875 0.02876 0.02877 0.02885 0.04147 Eigenvalues --- 0.04179 0.05339 0.05462 0.09182 0.09262 Eigenvalues --- 0.12783 0.12873 0.15388 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16129 0.21494 0.21965 Eigenvalues --- 0.22002 0.22115 0.28098 0.31493 0.31559 Eigenvalues --- 0.31967 0.32020 0.32114 0.32229 0.33301 Eigenvalues --- 0.33428 0.33570 0.33636 0.33657 0.35140 Eigenvalues --- 0.57100 0.691491000.000001000.000001000.00000 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=-5.54996783D-05 EMin= 2.91320313D-03 Quartic linear search produced a step of 0.11747. Iteration 1 RMS(Cart)= 0.01878930 RMS(Int)= 0.00022127 Iteration 2 RMS(Cart)= 0.00034084 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92894 0.00155 0.00065 0.00628 0.00693 2.93587 R2 2.85086 -0.00010 0.00027 -0.00030 -0.00004 2.85083 R3 2.04862 0.00025 -0.00003 0.00053 0.00050 2.04912 R4 2.05354 0.00027 0.00004 0.00062 0.00066 2.05420 R5 2.85132 0.00029 0.00006 0.00107 0.00113 2.85245 R6 2.05323 0.00025 -0.00025 0.00050 0.00025 2.05348 R7 2.04751 0.00011 0.00028 0.00008 0.00036 2.04787 R8 2.48917 -0.00115 0.00100 -0.00237 -0.00137 2.48780 R9 2.03107 0.00019 0.00043 0.00037 0.00080 2.03187 R10 2.48879 -0.00081 0.00087 -0.00172 -0.00085 2.48794 R11 2.03546 0.00012 0.00041 0.00018 0.00059 2.03604 R12 2.02753 0.00041 0.00036 0.00110 0.00145 2.02898 R13 2.03051 0.00022 0.00040 0.00051 0.00090 2.03141 R14 2.02741 0.00045 0.00029 0.00122 0.00151 2.02892 R15 2.02978 0.00022 0.00047 0.00050 0.00097 2.03074 A1 1.95112 -0.00035 -0.00087 -0.00226 -0.00314 1.94797 A2 1.90701 0.00021 -0.00072 0.00219 0.00148 1.90849 A3 1.89721 0.00006 -0.00047 -0.00079 -0.00127 1.89594 A4 1.91485 0.00006 0.00108 0.00057 0.00165 1.91650 A5 1.91647 0.00004 0.00003 -0.00115 -0.00114 1.91533 A6 1.87554 0.00000 0.00103 0.00160 0.00262 1.87816 A7 1.95556 -0.00043 -0.00140 -0.00269 -0.00409 1.95147 A8 1.89290 0.00021 -0.00053 0.00102 0.00049 1.89339 A9 1.90566 0.00001 0.00015 -0.00051 -0.00035 1.90531 A10 1.90334 0.00003 0.00039 -0.00023 0.00015 1.90350 A11 1.92296 0.00022 0.00040 0.00128 0.00167 1.92463 A12 1.88172 -0.00002 0.00108 0.00127 0.00235 1.88407 A13 2.17165 0.00013 -0.00006 0.00070 0.00064 2.17230 A14 2.01988 -0.00025 -0.00092 -0.00188 -0.00280 2.01708 A15 2.09140 0.00012 0.00098 0.00127 0.00224 2.09364 A16 2.18171 0.00005 -0.00018 0.00033 0.00014 2.18185 A17 2.01277 0.00001 -0.00075 -0.00019 -0.00095 2.01182 A18 2.08870 -0.00005 0.00094 -0.00014 0.00079 2.08949 A19 2.12498 0.00008 0.00042 0.00071 0.00113 2.12611 A20 2.12825 -0.00003 0.00056 -0.00010 0.00046 2.12871 A21 2.02995 -0.00005 -0.00097 -0.00061 -0.00158 2.02837 A22 2.12559 0.00013 0.00024 0.00105 0.00129 2.12688 A23 2.12566 -0.00007 0.00065 -0.00036 0.00028 2.12595 A24 2.03193 -0.00006 -0.00089 -0.00069 -0.00158 2.03035 D1 1.17907 -0.00002 0.00488 -0.00515 -0.00027 1.17879 D2 -3.00227 -0.00012 0.00412 -0.00643 -0.00231 -3.00458 D3 -0.95616 -0.00002 0.00520 -0.00462 0.00059 -0.95558 D4 -2.98116 -0.00004 0.00517 -0.00442 0.00075 -2.98041 D5 -0.87931 -0.00013 0.00441 -0.00570 -0.00128 -0.88060 D6 1.16680 -0.00004 0.00549 -0.00388 0.00161 1.16841 D7 -0.93926 0.00012 0.00573 -0.00173 0.00400 -0.93526 D8 1.16259 0.00002 0.00498 -0.00301 0.00196 1.16455 D9 -3.07449 0.00011 0.00606 -0.00120 0.00486 -3.06963 D10 2.02877 0.00027 0.00441 0.03329 0.03770 2.06646 D11 -1.08863 0.00020 0.00487 0.02856 0.03343 -1.05520 D12 -0.08966 0.00020 0.00515 0.03163 0.03679 -0.05288 D13 3.07612 0.00012 0.00562 0.02690 0.03252 3.10864 D14 -2.14727 0.00014 0.00326 0.03003 0.03328 -2.11399 D15 1.01852 0.00006 0.00372 0.02529 0.02901 1.04753 D16 -2.05335 0.00011 0.00006 0.00728 0.00734 -2.04602 D17 1.08607 0.00002 0.00019 0.00131 0.00150 1.08757 D18 2.13407 0.00010 0.00135 0.00786 0.00921 2.14328 D19 -1.00970 0.00002 0.00149 0.00188 0.00338 -1.00632 D20 0.07199 -0.00002 -0.00042 0.00570 0.00527 0.07726 D21 -3.07177 -0.00010 -0.00028 -0.00028 -0.00057 -3.07234 D22 -3.12487 -0.00002 0.00008 -0.00199 -0.00191 -3.12678 D23 0.02057 -0.00008 0.00040 -0.00418 -0.00378 0.01679 D24 -0.00840 0.00005 -0.00042 0.00289 0.00247 -0.00593 D25 3.13704 -0.00001 -0.00010 0.00070 0.00060 3.13764 D26 -3.13942 -0.00015 0.00013 -0.00719 -0.00706 3.13671 D27 -0.00036 -0.00013 0.00015 -0.00647 -0.00632 -0.00668 D28 0.00443 -0.00006 -0.00001 -0.00097 -0.00098 0.00345 D29 -3.13969 -0.00004 0.00001 -0.00025 -0.00024 -3.13994 Item Value Threshold Converged? Maximum Force 0.001548 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.094778 0.001800 NO RMS Displacement 0.018799 0.001200 NO Predicted change in Energy=-3.054498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469607 -0.706572 -0.110031 2 6 0 1.544269 0.391942 0.118063 3 6 0 0.543473 -1.274854 -1.505542 4 6 0 1.273013 1.622894 -0.712369 5 6 0 0.800763 -2.535599 -1.783859 6 6 0 2.065743 2.087839 -1.655099 7 1 0 0.606142 -1.499227 0.617203 8 1 0 -0.512450 -0.271797 0.057848 9 1 0 1.539695 0.665255 1.169774 10 1 0 2.521749 -0.012178 -0.117726 11 1 0 0.387820 -0.570042 -2.302480 12 1 0 0.347745 2.130046 -0.494361 13 1 0 0.856419 -2.892083 -2.795113 14 1 0 0.965172 -3.266503 -1.012938 15 1 0 1.820193 2.967835 -2.219063 16 1 0 2.995232 1.607939 -1.901189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553595 0.000000 3 C 1.508592 2.532961 0.000000 4 C 2.536668 1.509451 3.091650 0.000000 5 C 2.501341 3.569398 1.316486 4.320206 0.000000 6 C 3.569821 2.508407 3.694236 1.316561 4.795095 7 H 1.084349 2.169272 2.135489 3.458341 2.622412 8 H 1.087036 2.162005 2.136652 2.714953 3.200189 9 H 2.159837 1.086654 3.451636 2.128534 4.417628 10 H 2.166455 1.083686 2.726529 2.141589 3.479288 11 H 2.198218 2.849880 1.075221 2.849735 2.074344 12 H 2.865129 2.197212 3.557266 1.077429 4.861715 13 H 3.483640 4.443484 2.091975 4.989629 1.073691 14 H 2.759361 3.872820 2.094553 4.908291 1.074975 15 H 4.446726 3.489057 4.487710 2.092462 5.613949 16 H 3.865746 2.767909 3.805017 2.092738 4.690241 6 7 8 9 10 6 C 0.000000 7 H 4.490082 0.000000 8 H 3.892190 1.752344 0.000000 9 H 3.206303 2.421123 2.515103 0.000000 10 H 2.642259 2.533966 3.050342 1.755278 0.000000 11 H 3.209184 3.071742 2.543734 3.861259 3.104516 12 H 2.073791 3.804467 2.610311 2.517083 3.075268 13 H 5.249926 3.694128 4.108416 5.370461 4.270314 14 H 5.503872 2.430952 3.506881 4.533545 3.716849 15 H 1.073659 5.428901 4.595733 4.106674 3.713257 16 H 1.074624 4.658812 4.435658 3.526763 2.455546 11 12 13 14 15 11 H 0.000000 12 H 3.249827 0.000000 13 H 2.419534 5.547431 0.000000 14 H 3.044201 5.456453 1.824326 0.000000 15 H 3.817752 2.417558 5.966518 6.407244 0.000000 16 H 3.420999 3.043181 5.061997 5.354467 1.825125 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 -0.703908 0.965765 -0.265589 2 6 0 0.653626 0.914419 0.488150 3 6 0 -1.351419 -0.394911 -0.337285 4 6 0 1.693584 0.137240 -0.281864 5 6 0 -2.519611 -0.692822 0.191592 6 6 0 2.266918 -0.973143 0.132469 7 1 0 -1.366929 1.662266 0.235513 8 1 0 -0.529303 1.342677 -1.270128 9 1 0 1.006095 1.932102 0.632731 10 1 0 0.501404 0.471691 1.465492 11 1 0 -0.783869 -1.152665 -0.846987 12 1 0 1.956990 0.548132 -1.242404 13 1 0 -2.935104 -1.680713 0.126409 14 1 0 -3.112190 0.038268 0.711139 15 1 0 2.999392 -1.488031 -0.460081 16 1 0 2.028379 -1.413016 1.083483 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9354009 1.9440427 1.6700470 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 217.7752572869 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) = -231.692648013 A.U. after 10 cycles Convg = 0.8470D-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 0.000083488 0.000229413 -0.000304793 2 6 -0.000115674 0.000149430 -0.000056727 3 6 0.000023229 -0.000348618 0.000096266 4 6 0.000043097 -0.000106966 -0.000133473 5 6 -0.000154973 0.000003552 -0.000139066 6 6 -0.000079653 0.000077485 -0.000086208 7 1 0.000052985 0.000030280 -0.000056524 8 1 -0.000038320 -0.000126132 0.000143163 9 1 0.000059935 -0.000044777 0.000059670 10 1 -0.000081539 0.000025825 0.000105121 11 1 0.000207260 -0.000139183 0.000070810 12 1 0.000170364 0.000055612 -0.000035852 13 1 -0.000079340 0.000113204 0.000113248 14 1 0.000025795 0.000147868 -0.000032658 15 1 0.000006006 -0.000072953 0.000151343 16 1 -0.000122660 0.000005962 0.000105682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348618 RMS 0.000120773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000351198 RMS 0.000102104 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.62D-05 DEPred=-3.05D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5774D-01 Trust test= 1.18D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00258 0.00367 0.00658 0.01585 0.01651 Eigenvalues --- 0.02862 0.02876 0.02877 0.02946 0.04205 Eigenvalues --- 0.04291 0.05471 0.05717 0.09145 0.09289 Eigenvalues --- 0.12768 0.12841 0.15961 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16512 0.21658 0.21999 Eigenvalues --- 0.22056 0.23351 0.28669 0.31510 0.31596 Eigenvalues --- 0.31980 0.32040 0.32141 0.32349 0.33304 Eigenvalues --- 0.33419 0.33570 0.33656 0.33700 0.37273 Eigenvalues --- 0.57109 0.668641000.000001000.000001000.00000 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: 4 3 RFO step: Lambda=-2.06229604D-06. DIIS coeffs: 1.23403 -0.23403 Iteration 1 RMS(Cart)= 0.01522644 RMS(Int)= 0.00011983 Iteration 2 RMS(Cart)= 0.00018484 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93587 0.00000 0.00162 0.00027 0.00189 2.93776 R2 2.85083 -0.00002 -0.00001 0.00009 0.00008 2.85091 R3 2.04912 -0.00005 0.00012 -0.00025 -0.00013 2.04899 R4 2.05420 0.00001 0.00015 0.00002 0.00017 2.05437 R5 2.85245 -0.00004 0.00026 -0.00012 0.00014 2.85259 R6 2.05348 0.00005 0.00006 0.00001 0.00007 2.05355 R7 2.04787 -0.00011 0.00008 -0.00027 -0.00019 2.04768 R8 2.48780 -0.00028 -0.00032 -0.00005 -0.00037 2.48743 R9 2.03187 -0.00017 0.00019 -0.00043 -0.00024 2.03163 R10 2.48794 -0.00024 -0.00020 -0.00004 -0.00024 2.48770 R11 2.03604 -0.00013 0.00014 -0.00027 -0.00013 2.03592 R12 2.02898 -0.00015 0.00034 -0.00038 -0.00004 2.02894 R13 2.03141 -0.00012 0.00021 -0.00025 -0.00004 2.03137 R14 2.02892 -0.00014 0.00035 -0.00039 -0.00004 2.02888 R15 2.03074 -0.00013 0.00023 -0.00026 -0.00003 2.03072 A1 1.94797 0.00035 -0.00074 0.00186 0.00112 1.94910 A2 1.90849 -0.00008 0.00035 -0.00127 -0.00093 1.90756 A3 1.89594 -0.00009 -0.00030 -0.00001 -0.00030 1.89563 A4 1.91650 -0.00017 0.00039 -0.00108 -0.00069 1.91581 A5 1.91533 -0.00003 -0.00027 0.00107 0.00080 1.91613 A6 1.87816 0.00001 0.00061 -0.00066 -0.00004 1.87812 A7 1.95147 0.00015 -0.00096 0.00037 -0.00058 1.95088 A8 1.89339 -0.00004 0.00011 -0.00056 -0.00044 1.89295 A9 1.90531 -0.00006 -0.00008 -0.00024 -0.00033 1.90499 A10 1.90350 -0.00002 0.00004 0.00037 0.00040 1.90390 A11 1.92463 -0.00001 0.00039 0.00057 0.00096 1.92560 A12 1.88407 -0.00003 0.00055 -0.00056 -0.00001 1.88406 A13 2.17230 0.00016 0.00015 0.00085 0.00100 2.17330 A14 2.01708 0.00000 -0.00066 -0.00029 -0.00095 2.01612 A15 2.09364 -0.00016 0.00053 -0.00054 -0.00002 2.09363 A16 2.18185 0.00007 0.00003 0.00032 0.00035 2.18220 A17 2.01182 0.00006 -0.00022 0.00015 -0.00007 2.01175 A18 2.08949 -0.00014 0.00018 -0.00044 -0.00025 2.08923 A19 2.12611 -0.00006 0.00026 -0.00022 0.00004 2.12615 A20 2.12871 -0.00005 0.00011 -0.00007 0.00003 2.12874 A21 2.02837 0.00011 -0.00037 0.00030 -0.00007 2.02830 A22 2.12688 -0.00003 0.00030 -0.00010 0.00021 2.12709 A23 2.12595 -0.00008 0.00007 -0.00024 -0.00018 2.12577 A24 2.03035 0.00011 -0.00037 0.00033 -0.00004 2.03032 D1 1.17879 0.00007 -0.00006 0.00731 0.00725 1.18604 D2 -3.00458 0.00010 -0.00054 0.00763 0.00709 -2.99749 D3 -0.95558 0.00002 0.00014 0.00651 0.00664 -0.94894 D4 -2.98041 0.00003 0.00018 0.00631 0.00649 -2.97392 D5 -0.88060 0.00007 -0.00030 0.00663 0.00633 -0.87427 D6 1.16841 -0.00002 0.00038 0.00550 0.00588 1.17428 D7 -0.93526 -0.00006 0.00094 0.00481 0.00574 -0.92952 D8 1.16455 -0.00002 0.00046 0.00513 0.00558 1.17013 D9 -3.06963 -0.00011 0.00114 0.00400 0.00514 -3.06450 D10 2.06646 0.00007 0.00882 0.01730 0.02612 2.09258 D11 -1.05520 0.00005 0.00782 0.01639 0.02421 -1.03099 D12 -0.05288 0.00005 0.00861 0.01841 0.02702 -0.02586 D13 3.10864 0.00004 0.00761 0.01750 0.02511 3.13375 D14 -2.11399 0.00016 0.00779 0.01922 0.02701 -2.08698 D15 1.04753 0.00015 0.00679 0.01831 0.02510 1.07263 D16 -2.04602 -0.00002 0.00172 -0.00015 0.00157 -2.04444 D17 1.08757 0.00005 0.00035 0.00487 0.00522 1.09279 D18 2.14328 -0.00004 0.00216 0.00007 0.00223 2.14551 D19 -1.00632 0.00002 0.00079 0.00509 0.00588 -1.00045 D20 0.07726 0.00001 0.00123 0.00020 0.00143 0.07869 D21 -3.07234 0.00007 -0.00013 0.00522 0.00508 -3.06726 D22 -3.12678 -0.00006 -0.00045 -0.00266 -0.00311 -3.12988 D23 0.01679 -0.00006 -0.00088 -0.00243 -0.00332 0.01348 D24 -0.00593 -0.00004 0.00058 -0.00171 -0.00113 -0.00706 D25 3.13764 -0.00004 0.00014 -0.00148 -0.00134 3.13630 D26 3.13671 0.00009 -0.00165 0.00503 0.00338 3.14009 D27 -0.00668 0.00002 -0.00148 0.00208 0.00060 -0.00608 D28 0.00345 0.00002 -0.00023 -0.00019 -0.00042 0.00303 D29 -3.13994 -0.00005 -0.00006 -0.00315 -0.00320 3.14005 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.071664 0.001800 NO RMS Displacement 0.015185 0.001200 NO Predicted change in Energy=-8.323493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475703 -0.707505 -0.114171 2 6 0 1.547264 0.394835 0.116841 3 6 0 0.556533 -1.279852 -1.507680 4 6 0 1.270815 1.626758 -0.710571 5 6 0 0.789665 -2.546023 -1.781684 6 6 0 2.060139 2.096405 -1.653652 7 1 0 0.611811 -1.497983 0.615405 8 1 0 -0.508080 -0.274788 0.049448 9 1 0 1.541490 0.665079 1.169377 10 1 0 2.525927 -0.005693 -0.119707 11 1 0 0.425743 -0.572879 -2.306997 12 1 0 0.346087 2.132531 -0.487460 13 1 0 0.848611 -2.905059 -2.791823 14 1 0 0.930174 -3.279189 -1.008215 15 1 0 1.812271 2.978563 -2.213165 16 1 0 2.990430 1.619695 -1.902829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554594 0.000000 3 C 1.508635 2.534796 0.000000 4 C 2.537061 1.509526 3.097412 0.000000 5 C 2.501863 3.581479 1.316289 4.334846 0.000000 6 C 3.569643 2.508590 3.698817 1.316436 4.814835 7 H 1.084279 2.169423 2.134977 3.457818 2.622223 8 H 1.087127 2.162724 2.137335 2.712558 3.193069 9 H 2.160414 1.086692 3.452467 2.128919 4.425515 10 H 2.167023 1.083585 2.725520 2.142270 3.497149 11 H 2.197523 2.840646 1.075093 2.846248 2.074051 12 H 2.867395 2.197179 3.567842 1.077361 4.874489 13 H 3.483981 4.453958 2.091801 5.004721 1.073668 14 H 2.760329 3.891658 2.094379 4.926758 1.074956 15 H 4.447391 3.489242 4.495407 2.092449 5.634975 16 H 3.865102 2.768046 3.806227 2.092512 4.712881 6 7 8 9 10 6 C 0.000000 7 H 4.490646 0.000000 8 H 3.888297 1.752333 0.000000 9 H 3.207364 2.418683 2.517604 0.000000 10 H 2.643626 2.535973 3.050610 1.755218 0.000000 11 H 3.197372 3.070972 2.552198 3.855206 3.084916 12 H 2.073471 3.803624 2.610184 2.515455 3.075539 13 H 5.270472 3.693933 4.102652 5.377460 4.284847 14 H 5.530861 2.431089 3.494803 4.546743 3.748553 15 H 1.073637 5.429676 4.592139 4.106960 3.714519 16 H 1.074608 4.660391 4.431707 3.528338 2.457066 11 12 13 14 15 11 H 0.000000 12 H 3.261335 0.000000 13 H 2.419284 5.562368 0.000000 14 H 3.043912 5.468004 1.824249 0.000000 15 H 3.813661 2.417338 5.990033 6.433464 0.000000 16 H 3.398287 3.042831 5.084397 5.389253 1.825072 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 -0.702678 0.959970 -0.265620 2 6 0 0.657206 0.914456 0.486315 3 6 0 -1.352873 -0.400109 -0.324049 4 6 0 1.697275 0.137427 -0.283849 5 6 0 -2.532924 -0.685254 0.184665 6 6 0 2.273114 -0.971225 0.131245 7 1 0 -1.363573 1.661338 0.231332 8 1 0 -0.529655 1.328757 -1.273540 9 1 0 1.006972 1.933689 0.626766 10 1 0 0.507450 0.474914 1.465362 11 1 0 -0.776924 -1.168352 -0.807690 12 1 0 1.961136 0.548922 -1.243930 13 1 0 -2.950460 -1.672745 0.127330 14 1 0 -3.133759 0.056334 0.679209 15 1 0 3.007708 -1.484301 -0.460212 16 1 0 2.036380 -1.410144 1.083132 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9878131 1.9333599 1.6623551 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 217.6703855710 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) = -231.692657495 A.U. after 10 cycles Convg = 0.4003D-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 0.000542863 0.000337073 -0.000032597 2 6 -0.000623656 -0.000246204 -0.000287335 3 6 -0.000093176 0.000121130 0.000161450 4 6 0.000146223 -0.000025601 0.000260697 5 6 -0.000024442 -0.000220885 -0.000069686 6 6 0.000153553 0.000160355 -0.000121714 7 1 -0.000054035 -0.000035430 0.000013493 8 1 0.000005188 -0.000138600 0.000020142 9 1 0.000049526 -0.000001601 -0.000030038 10 1 0.000010376 0.000072992 0.000061089 11 1 0.000060547 -0.000078014 -0.000049337 12 1 0.000057035 -0.000037375 -0.000109767 13 1 -0.000027104 0.000136544 0.000093944 14 1 -0.000015288 0.000116170 -0.000026462 15 1 -0.000062842 -0.000128480 0.000076008 16 1 -0.000124771 -0.000032074 0.000040114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623656 RMS 0.000167814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000457201 RMS 0.000088388 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.48D-06 DEPred=-8.32D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 6.71D-02 DXNew= 8.4853D-01 2.0117D-01 Trust test= 1.14D+00 RLast= 6.71D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00208 0.00324 0.00659 0.01586 0.01746 Eigenvalues --- 0.02858 0.02876 0.02915 0.03034 0.04208 Eigenvalues --- 0.04400 0.05477 0.05607 0.09170 0.09489 Eigenvalues --- 0.12770 0.12892 0.15977 0.16000 0.16000 Eigenvalues --- 0.16001 0.16095 0.16320 0.21987 0.22031 Eigenvalues --- 0.22207 0.22740 0.30554 0.31611 0.31838 Eigenvalues --- 0.32023 0.32079 0.32270 0.32649 0.33337 Eigenvalues --- 0.33550 0.33570 0.33656 0.33860 0.37371 Eigenvalues --- 0.57107 0.676731000.000001000.000001000.00000 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: 5 4 3 RFO step: Lambda=-1.20311449D-06. DIIS coeffs: 1.09756 -0.02113 -0.07643 Iteration 1 RMS(Cart)= 0.00656082 RMS(Int)= 0.00002115 Iteration 2 RMS(Cart)= 0.00003185 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93776 -0.00046 0.00071 -0.00144 -0.00073 2.93703 R2 2.85091 -0.00014 0.00001 -0.00037 -0.00037 2.85054 R3 2.04899 0.00003 0.00003 0.00004 0.00007 2.04906 R4 2.05437 -0.00006 0.00007 -0.00017 -0.00010 2.05427 R5 2.85259 -0.00016 0.00010 -0.00053 -0.00042 2.85217 R6 2.05355 -0.00003 0.00003 -0.00014 -0.00011 2.05344 R7 2.04768 -0.00003 0.00001 -0.00009 -0.00008 2.04760 R8 2.48743 -0.00004 -0.00014 0.00009 -0.00006 2.48737 R9 2.03163 -0.00002 0.00004 -0.00006 -0.00002 2.03161 R10 2.48770 -0.00002 -0.00009 0.00011 0.00002 2.48772 R11 2.03592 -0.00009 0.00003 -0.00024 -0.00021 2.03571 R12 2.02894 -0.00014 0.00011 -0.00041 -0.00030 2.02864 R13 2.03137 -0.00010 0.00007 -0.00027 -0.00021 2.03117 R14 2.02888 -0.00013 0.00011 -0.00041 -0.00030 2.02858 R15 2.03072 -0.00010 0.00007 -0.00027 -0.00020 2.03052 A1 1.94910 0.00011 -0.00013 0.00086 0.00073 1.94983 A2 1.90756 0.00002 0.00002 0.00026 0.00028 1.90784 A3 1.89563 0.00002 -0.00013 0.00018 0.00005 1.89569 A4 1.91581 -0.00004 0.00006 0.00005 0.00011 1.91592 A5 1.91613 -0.00008 -0.00001 -0.00061 -0.00062 1.91551 A6 1.87812 -0.00004 0.00020 -0.00080 -0.00061 1.87751 A7 1.95088 0.00021 -0.00037 0.00099 0.00062 1.95150 A8 1.89295 -0.00004 -0.00001 -0.00013 -0.00013 1.89281 A9 1.90499 0.00000 -0.00006 0.00026 0.00020 1.90519 A10 1.90390 -0.00005 0.00005 0.00004 0.00009 1.90398 A11 1.92560 -0.00011 0.00022 -0.00053 -0.00031 1.92529 A12 1.88406 -0.00001 0.00018 -0.00069 -0.00051 1.88355 A13 2.17330 0.00000 0.00015 0.00012 0.00026 2.17356 A14 2.01612 0.00010 -0.00031 0.00042 0.00011 2.01624 A15 2.09363 -0.00010 0.00017 -0.00053 -0.00036 2.09326 A16 2.18220 0.00001 0.00004 0.00005 0.00009 2.18228 A17 2.01175 0.00006 -0.00008 0.00028 0.00020 2.01195 A18 2.08923 -0.00007 0.00004 -0.00033 -0.00030 2.08893 A19 2.12615 -0.00009 0.00009 -0.00053 -0.00044 2.12571 A20 2.12874 -0.00002 0.00004 -0.00005 -0.00001 2.12873 A21 2.02830 0.00011 -0.00013 0.00058 0.00045 2.02875 A22 2.12709 -0.00006 0.00012 -0.00036 -0.00024 2.12685 A23 2.12577 -0.00004 0.00000 -0.00018 -0.00018 2.12559 A24 2.03032 0.00010 -0.00012 0.00055 0.00043 2.03074 D1 1.18604 -0.00005 0.00069 -0.00434 -0.00365 1.18239 D2 -2.99749 -0.00001 0.00052 -0.00376 -0.00324 -3.00073 D3 -0.94894 -0.00005 0.00069 -0.00450 -0.00381 -0.95275 D4 -2.97392 -0.00001 0.00069 -0.00353 -0.00284 -2.97676 D5 -0.87427 0.00003 0.00052 -0.00295 -0.00243 -0.87670 D6 1.17428 -0.00001 0.00070 -0.00370 -0.00300 1.17128 D7 -0.92952 -0.00003 0.00087 -0.00424 -0.00338 -0.93289 D8 1.17013 0.00001 0.00069 -0.00367 -0.00297 1.16716 D9 -3.06450 -0.00003 0.00087 -0.00441 -0.00354 -3.06803 D10 2.09258 0.00005 0.00543 0.00894 0.01437 2.10695 D11 -1.03099 0.00004 0.00492 0.00829 0.01321 -1.01777 D12 -0.02586 -0.00003 0.00545 0.00800 0.01345 -0.01241 D13 3.13375 -0.00003 0.00494 0.00736 0.01229 -3.13714 D14 -2.08698 0.00009 0.00518 0.00932 0.01449 -2.07249 D15 1.07263 0.00008 0.00467 0.00867 0.01334 1.08597 D16 -2.04444 0.00002 0.00071 0.00162 0.00233 -2.04211 D17 1.09279 -0.00003 0.00062 -0.00072 -0.00010 1.09269 D18 2.14551 -0.00003 0.00092 0.00113 0.00205 2.14756 D19 -1.00045 -0.00008 0.00083 -0.00121 -0.00038 -1.00082 D20 0.07869 0.00008 0.00054 0.00226 0.00280 0.08149 D21 -3.06726 0.00003 0.00045 -0.00008 0.00037 -3.06689 D22 -3.12988 -0.00001 -0.00045 -0.00080 -0.00125 -3.13113 D23 0.01348 -0.00001 -0.00061 -0.00083 -0.00144 0.01204 D24 -0.00706 0.00000 0.00008 -0.00012 -0.00004 -0.00710 D25 3.13630 0.00000 -0.00009 -0.00015 -0.00023 3.13607 D26 3.14009 -0.00007 -0.00021 -0.00236 -0.00257 3.13751 D27 -0.00608 0.00002 -0.00042 0.00022 -0.00021 -0.00629 D28 0.00303 -0.00002 -0.00012 0.00007 -0.00004 0.00299 D29 3.14005 0.00007 -0.00033 0.00265 0.00232 -3.14081 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.028605 0.001800 NO RMS Displacement 0.006561 0.001200 NO Predicted change in Energy=-2.759663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480333 -0.708757 -0.113691 2 6 0 1.547466 0.397094 0.118445 3 6 0 0.562153 -1.279572 -1.507560 4 6 0 1.269724 1.627339 -0.710619 5 6 0 0.784276 -2.547407 -1.782872 6 6 0 2.058895 2.097073 -1.653800 7 1 0 0.618895 -1.499451 0.615241 8 1 0 -0.505044 -0.280020 0.050442 9 1 0 1.538519 0.668174 1.170683 10 1 0 2.528056 -0.000344 -0.115107 11 1 0 0.440880 -0.570374 -2.306390 12 1 0 0.343098 2.130735 -0.490567 13 1 0 0.843234 -2.904840 -2.793411 14 1 0 0.915355 -3.283018 -1.010220 15 1 0 1.808678 2.976704 -2.215940 16 1 0 2.990067 1.621559 -1.901517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554209 0.000000 3 C 1.508442 2.534945 0.000000 4 C 2.537086 1.509301 3.096111 0.000000 5 C 2.501836 3.587137 1.316260 4.337498 0.000000 6 C 3.568820 2.508454 3.696397 1.316446 4.817936 7 H 1.084315 2.169316 2.134913 3.458077 2.622310 8 H 1.087071 2.162384 2.136677 2.714228 3.188171 9 H 2.159934 1.086632 3.452535 2.128743 4.430839 10 H 2.166800 1.083541 2.727659 2.141818 3.508524 11 H 2.197415 2.835551 1.075080 2.839615 2.073801 12 H 2.867679 2.197023 3.565454 1.077250 4.873367 13 H 3.483587 4.458432 2.091390 5.006053 1.073509 14 H 2.760404 3.900855 2.094252 4.932235 1.074847 15 H 4.445962 3.488836 4.491271 2.092188 5.634958 16 H 3.863348 2.767790 3.803489 2.092331 4.718037 6 7 8 9 10 6 C 0.000000 7 H 4.489669 0.000000 8 H 3.889575 1.751927 0.000000 9 H 3.207842 2.419261 2.515981 0.000000 10 H 2.643264 2.534882 3.050463 1.754810 0.000000 11 H 3.187337 3.070961 2.556118 3.850825 3.079441 12 H 2.073211 3.804882 2.612236 2.515526 3.075144 13 H 5.272161 3.693827 4.098175 5.381811 4.295118 14 H 5.537802 2.431280 3.487196 4.555940 3.765366 15 H 1.073481 5.428364 4.593044 4.107495 3.714003 16 H 1.074504 4.658029 4.431924 3.529072 2.456681 11 12 13 14 15 11 H 0.000000 12 H 3.256189 0.000000 13 H 2.418432 5.559698 0.000000 14 H 3.043619 5.468660 1.824277 0.000000 15 H 3.802738 2.416713 5.988165 6.437073 0.000000 16 H 3.386274 3.042447 5.088483 5.399418 1.825092 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 -0.702551 0.958903 -0.263716 2 6 0 0.659682 0.917038 0.483367 3 6 0 -1.351476 -0.401744 -0.317885 4 6 0 1.697363 0.136269 -0.285793 5 6 0 -2.536174 -0.683886 0.181540 6 6 0 2.272917 -0.971471 0.132157 7 1 0 -1.362819 1.660691 0.233556 8 1 0 -0.533676 1.325800 -1.272969 9 1 0 1.009722 1.936939 0.617690 10 1 0 0.513586 0.482672 1.465224 11 1 0 -0.771128 -1.173211 -0.790994 12 1 0 1.958243 0.542517 -1.248795 13 1 0 -2.952514 -1.671839 0.126467 14 1 0 -3.141633 0.060630 0.665701 15 1 0 3.004042 -1.488386 -0.459972 16 1 0 2.037615 -1.406472 1.086078 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9964464 1.9326914 1.6609267 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 217.6776469901 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) = -231.692660390 A.U. after 9 cycles Convg = 0.5687D-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 0.000374380 0.000311663 -0.000007283 2 6 -0.000375249 -0.000238624 -0.000123867 3 6 -0.000054609 0.000056733 0.000063282 4 6 0.000005858 -0.000063661 0.000064078 5 6 0.000007992 -0.000124831 -0.000019035 6 6 0.000037433 -0.000005100 -0.000111683 7 1 -0.000027456 -0.000019545 -0.000001956 8 1 -0.000054490 -0.000043126 0.000021248 9 1 0.000041887 0.000010199 0.000018520 10 1 0.000056379 0.000029169 0.000024448 11 1 0.000008975 -0.000049774 -0.000024185 12 1 0.000016085 0.000036948 -0.000016132 13 1 -0.000013739 0.000044844 0.000000802 14 1 0.000000468 0.000040396 0.000003998 15 1 -0.000012587 0.000010514 0.000058356 16 1 -0.000011327 0.000004195 0.000049409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375249 RMS 0.000104795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000325281 RMS 0.000054135 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.89D-06 DEPred=-2.76D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 3.51D-02 DXNew= 8.4853D-01 1.0534D-01 Trust test= 1.05D+00 RLast= 3.51D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00204 0.00316 0.00664 0.01584 0.01820 Eigenvalues --- 0.02860 0.02876 0.02934 0.03275 0.04209 Eigenvalues --- 0.04585 0.05380 0.05480 0.09170 0.09200 Eigenvalues --- 0.12774 0.12939 0.15333 0.15981 0.16000 Eigenvalues --- 0.16001 0.16008 0.16148 0.21769 0.22002 Eigenvalues --- 0.22127 0.22524 0.29367 0.31550 0.31664 Eigenvalues --- 0.32009 0.32163 0.32237 0.32619 0.33370 Eigenvalues --- 0.33528 0.33572 0.33656 0.33828 0.36440 Eigenvalues --- 0.57124 0.704101000.000001000.000001000.00000 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: 6 5 4 3 RFO step: Lambda=-4.69863024D-07. DIIS coeffs: 1.24021 -0.14199 -0.23363 0.13541 Iteration 1 RMS(Cart)= 0.00206175 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93703 -0.00033 -0.00093 -0.00053 -0.00146 2.93557 R2 2.85054 -0.00001 -0.00007 -0.00005 -0.00013 2.85041 R3 2.04906 0.00001 -0.00006 0.00017 0.00011 2.04917 R4 2.05427 0.00004 -0.00010 0.00026 0.00016 2.05442 R5 2.85217 -0.00004 -0.00024 0.00001 -0.00023 2.85193 R6 2.05344 0.00002 -0.00005 0.00015 0.00010 2.05354 R7 2.04760 0.00004 -0.00009 0.00026 0.00017 2.04777 R8 2.48737 0.00004 0.00014 -0.00006 0.00008 2.48745 R9 2.03161 -0.00002 -0.00014 0.00014 0.00000 2.03161 R10 2.48772 0.00001 0.00010 -0.00005 0.00004 2.48777 R11 2.03571 0.00000 -0.00014 0.00015 0.00001 2.03572 R12 2.02864 -0.00002 -0.00027 0.00023 -0.00005 2.02859 R13 2.03117 -0.00002 -0.00018 0.00010 -0.00008 2.03109 R14 2.02858 -0.00002 -0.00028 0.00022 -0.00005 2.02853 R15 2.03052 -0.00002 -0.00018 0.00011 -0.00007 2.03045 A1 1.94983 0.00014 0.00071 0.00024 0.00095 1.95078 A2 1.90784 -0.00003 -0.00022 0.00028 0.00005 1.90790 A3 1.89569 0.00000 0.00015 0.00028 0.00043 1.89612 A4 1.91592 -0.00006 -0.00026 -0.00016 -0.00043 1.91550 A5 1.91551 -0.00006 0.00008 -0.00048 -0.00039 1.91512 A6 1.87751 -0.00001 -0.00051 -0.00017 -0.00067 1.87684 A7 1.95150 0.00012 0.00065 0.00024 0.00088 1.95238 A8 1.89281 -0.00002 -0.00014 0.00012 -0.00002 1.89279 A9 1.90519 0.00001 0.00006 0.00040 0.00047 1.90566 A10 1.90398 -0.00004 0.00004 -0.00036 -0.00032 1.90367 A11 1.92529 -0.00006 -0.00021 -0.00016 -0.00037 1.92492 A12 1.88355 -0.00001 -0.00044 -0.00026 -0.00070 1.88285 A13 2.17356 -0.00001 0.00007 -0.00012 -0.00004 2.17352 A14 2.01624 0.00006 0.00031 0.00016 0.00048 2.01672 A15 2.09326 -0.00005 -0.00039 -0.00003 -0.00042 2.09284 A16 2.18228 -0.00002 0.00004 -0.00014 -0.00010 2.18218 A17 2.01195 0.00005 0.00017 0.00024 0.00041 2.01235 A18 2.08893 -0.00003 -0.00020 -0.00010 -0.00030 2.08864 A19 2.12571 -0.00004 -0.00025 -0.00010 -0.00036 2.12535 A20 2.12873 -0.00001 -0.00006 -0.00004 -0.00010 2.12862 A21 2.02875 0.00005 0.00032 0.00015 0.00046 2.02921 A22 2.12685 -0.00003 -0.00021 -0.00008 -0.00030 2.12655 A23 2.12559 -0.00002 -0.00010 -0.00006 -0.00016 2.12543 A24 2.03074 0.00005 0.00031 0.00014 0.00045 2.03120 D1 1.18239 0.00001 -0.00013 -0.00093 -0.00106 1.18134 D2 -3.00073 0.00002 0.00023 -0.00115 -0.00092 -3.00165 D3 -0.95275 -0.00001 -0.00034 -0.00116 -0.00151 -0.95425 D4 -2.97676 0.00001 -0.00015 -0.00078 -0.00093 -2.97769 D5 -0.87670 0.00002 0.00021 -0.00100 -0.00079 -0.87749 D6 1.17128 0.00000 -0.00036 -0.00102 -0.00138 1.16991 D7 -0.93289 -0.00001 -0.00079 -0.00067 -0.00146 -0.93436 D8 1.16716 0.00000 -0.00043 -0.00089 -0.00132 1.16584 D9 -3.06803 -0.00003 -0.00100 -0.00091 -0.00191 -3.06995 D10 2.10695 -0.00001 0.00091 0.00155 0.00246 2.10941 D11 -1.01777 -0.00001 0.00103 0.00069 0.00171 -1.01606 D12 -0.01241 -0.00003 0.00090 0.00114 0.00205 -0.01036 D13 -3.13714 -0.00003 0.00102 0.00029 0.00130 -3.13583 D14 -2.07249 0.00005 0.00163 0.00173 0.00336 -2.06913 D15 1.08597 0.00004 0.00174 0.00088 0.00262 1.08859 D16 -2.04211 -0.00003 -0.00028 -0.00148 -0.00175 -2.04386 D17 1.09269 -0.00001 0.00029 -0.00106 -0.00077 1.09192 D18 2.14756 -0.00005 -0.00054 -0.00154 -0.00208 2.14548 D19 -1.00082 -0.00003 0.00003 -0.00112 -0.00110 -1.00192 D20 0.08149 0.00002 0.00010 -0.00091 -0.00081 0.08068 D21 -3.06689 0.00005 0.00066 -0.00049 0.00017 -3.06672 D22 -3.13113 -0.00001 -0.00035 -0.00027 -0.00062 -3.13175 D23 0.01204 -0.00001 -0.00016 -0.00059 -0.00075 0.01129 D24 -0.00710 0.00000 -0.00046 0.00062 0.00017 -0.00694 D25 3.13607 0.00000 -0.00027 0.00030 0.00003 3.13610 D26 3.13751 0.00005 0.00067 0.00086 0.00153 3.13904 D27 -0.00629 -0.00001 0.00087 -0.00127 -0.00040 -0.00669 D28 0.00299 0.00002 0.00008 0.00042 0.00050 0.00349 D29 -3.14081 -0.00004 0.00028 -0.00170 -0.00143 3.14095 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.005823 0.001800 NO RMS Displacement 0.002062 0.001200 NO Predicted change in Energy=-6.689973D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481712 -0.709103 -0.113993 2 6 0 1.547078 0.397484 0.117571 3 6 0 0.562284 -1.280423 -1.507656 4 6 0 1.269214 1.627461 -0.711623 5 6 0 0.782633 -2.548687 -1.782613 6 6 0 2.059616 2.098458 -1.653175 7 1 0 0.621590 -1.499767 0.614806 8 1 0 -0.504349 -0.282114 0.051145 9 1 0 1.537778 0.669023 1.169743 10 1 0 2.528471 0.001263 -0.115099 11 1 0 0.441022 -0.571797 -2.306995 12 1 0 0.341999 2.130344 -0.492851 13 1 0 0.840153 -2.906280 -2.793151 14 1 0 0.913652 -3.283980 -1.009704 15 1 0 1.809718 2.978673 -2.214489 16 1 0 2.992012 1.624340 -1.898796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553435 0.000000 3 C 1.508375 2.535064 0.000000 4 C 2.537096 1.509178 3.096645 0.000000 5 C 2.501783 3.588175 1.316302 4.338663 0.000000 6 C 3.569491 2.508297 3.698651 1.316470 4.821141 7 H 1.084372 2.168716 2.134589 3.458090 2.621790 8 H 1.087155 2.162086 2.136395 2.715478 3.186902 9 H 2.159278 1.086685 3.452591 2.128443 4.431739 10 H 2.166528 1.083632 2.729070 2.141516 3.511524 11 H 2.197673 2.835734 1.075081 2.840396 2.073589 12 H 2.868016 2.197188 3.565345 1.077256 4.873498 13 H 3.483383 4.459474 2.091201 5.007161 1.073484 14 H 2.760228 3.901942 2.094195 4.933308 1.074806 15 H 4.446951 3.488556 4.493951 2.092014 5.638540 16 H 3.864206 2.767445 3.807127 2.092229 4.723241 6 7 8 9 10 6 C 0.000000 7 H 4.489864 0.000000 8 H 3.891754 1.751608 0.000000 9 H 3.206940 2.418885 2.515195 0.000000 10 H 2.642675 2.534175 3.050563 1.754478 0.000000 11 H 3.190233 3.070937 2.557042 3.851001 3.080625 12 H 2.073060 3.805625 2.613846 2.515863 3.075117 13 H 5.275798 3.693267 4.096822 5.382750 4.298394 14 H 5.540571 2.430586 3.485301 4.556945 3.768392 15 H 1.073452 5.428902 4.595730 4.106271 3.713356 16 H 1.074468 4.658019 4.434115 3.527515 2.455774 11 12 13 14 15 11 H 0.000000 12 H 3.256146 0.000000 13 H 2.417740 5.559417 0.000000 14 H 3.043399 5.468896 1.824484 0.000000 15 H 3.806273 2.416174 5.992293 6.440128 0.000000 16 H 3.390751 3.042251 5.094790 5.403856 1.825294 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 -0.702670 0.958202 -0.262710 2 6 0 0.659900 0.916755 0.482171 3 6 0 -1.352177 -0.402085 -0.317053 4 6 0 1.697269 0.135665 -0.286842 5 6 0 -2.537586 -0.683411 0.181254 6 6 0 2.274756 -0.970486 0.132720 7 1 0 -1.362599 1.659716 0.235521 8 1 0 -0.535806 1.325785 -1.272138 9 1 0 1.010143 1.936782 0.615434 10 1 0 0.515507 0.483519 1.464879 11 1 0 -0.772381 -1.174186 -0.789807 12 1 0 1.957151 0.540356 -1.250775 13 1 0 -2.954306 -1.671136 0.125458 14 1 0 -3.142766 0.061511 0.665050 15 1 0 3.006573 -1.486870 -0.458964 16 1 0 2.041539 -1.403303 1.088106 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0050662 1.9308911 1.6598835 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 217.6692816970 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) = -231.692661152 A.U. after 8 cycles Convg = 0.8491D-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 0.000057815 0.000057560 0.000033973 2 6 -0.000051231 -0.000074957 0.000012213 3 6 -0.000023350 -0.000012273 -0.000025864 4 6 -0.000012797 0.000019181 -0.000014996 5 6 0.000012391 -0.000003746 -0.000006391 6 6 0.000039850 0.000045746 0.000050638 7 1 -0.000004380 0.000002904 -0.000009196 8 1 -0.000004343 0.000005597 0.000003138 9 1 0.000012493 0.000008887 0.000008997 10 1 -0.000006606 0.000002266 -0.000004736 11 1 0.000010152 0.000001526 0.000007644 12 1 -0.000010618 -0.000015302 -0.000012178 13 1 -0.000004332 -0.000008137 0.000003598 14 1 0.000003147 -0.000002411 -0.000004132 15 1 -0.000001491 -0.000011216 -0.000013291 16 1 -0.000016697 -0.000015627 -0.000029416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074957 RMS 0.000024074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000061929 RMS 0.000012258 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.62D-07 DEPred=-6.69D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.43D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00211 0.00325 0.00644 0.01597 0.01830 Eigenvalues --- 0.02854 0.02875 0.02944 0.03533 0.04224 Eigenvalues --- 0.04657 0.05357 0.05479 0.08846 0.09221 Eigenvalues --- 0.12782 0.13000 0.15589 0.15988 0.16000 Eigenvalues --- 0.16001 0.16019 0.16184 0.20851 0.22000 Eigenvalues --- 0.22147 0.22392 0.26968 0.31592 0.31868 Eigenvalues --- 0.32022 0.32192 0.32321 0.32706 0.33362 Eigenvalues --- 0.33559 0.33571 0.33657 0.33834 0.36584 Eigenvalues --- 0.57124 0.696151000.000001000.000001000.00000 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 5 4 3 RFO step: Lambda=-3.08446776D-08. DIIS coeffs: 0.84018 0.25116 -0.08923 -0.04507 0.04296 Iteration 1 RMS(Cart)= 0.00032565 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93557 -0.00006 -0.00013 -0.00016 -0.00028 2.93528 R2 2.85041 0.00003 -0.00001 0.00009 0.00008 2.85049 R3 2.04917 -0.00001 -0.00003 0.00002 -0.00001 2.04916 R4 2.05442 0.00001 -0.00006 0.00010 0.00004 2.05446 R5 2.85193 0.00003 -0.00005 0.00012 0.00007 2.85200 R6 2.05354 0.00001 -0.00004 0.00008 0.00005 2.05358 R7 2.04777 -0.00001 -0.00005 0.00005 0.00000 2.04777 R8 2.48745 0.00002 0.00004 -0.00002 0.00002 2.48747 R9 2.03161 -0.00001 -0.00004 0.00002 -0.00001 2.03159 R10 2.48777 0.00001 0.00003 -0.00002 0.00001 2.48778 R11 2.03572 0.00000 -0.00005 0.00005 0.00000 2.03572 R12 2.02859 0.00000 -0.00008 0.00008 0.00000 2.02859 R13 2.03109 0.00000 -0.00005 0.00004 0.00000 2.03109 R14 2.02853 0.00000 -0.00008 0.00008 0.00000 2.02853 R15 2.03045 0.00000 -0.00005 0.00004 0.00000 2.03045 A1 1.95078 0.00001 0.00005 0.00007 0.00012 1.95091 A2 1.90790 0.00000 -0.00005 0.00007 0.00002 1.90792 A3 1.89612 -0.00001 -0.00001 0.00002 0.00001 1.89613 A4 1.91550 -0.00001 0.00001 -0.00011 -0.00010 1.91539 A5 1.91512 0.00000 0.00006 -0.00006 0.00000 1.91512 A6 1.87684 0.00000 -0.00006 0.00000 -0.00006 1.87677 A7 1.95238 0.00001 0.00009 0.00001 0.00010 1.95248 A8 1.89279 0.00001 -0.00003 0.00012 0.00009 1.89288 A9 1.90566 0.00000 -0.00004 0.00006 0.00002 1.90568 A10 1.90367 -0.00001 0.00005 -0.00011 -0.00006 1.90361 A11 1.92492 0.00000 -0.00004 -0.00003 -0.00007 1.92485 A12 1.88285 0.00000 -0.00004 -0.00004 -0.00008 1.88277 A13 2.17352 0.00000 0.00001 0.00000 0.00001 2.17352 A14 2.01672 -0.00001 0.00005 -0.00004 0.00001 2.01673 A15 2.09284 0.00000 -0.00006 0.00004 -0.00002 2.09282 A16 2.18218 0.00000 0.00002 -0.00003 -0.00001 2.18218 A17 2.01235 0.00000 -0.00001 0.00002 0.00002 2.01237 A18 2.08864 0.00000 -0.00001 0.00000 -0.00001 2.08862 A19 2.12535 0.00001 -0.00003 0.00005 0.00001 2.12537 A20 2.12862 0.00000 0.00000 0.00000 -0.00001 2.12861 A21 2.02921 -0.00001 0.00004 -0.00004 -0.00001 2.02920 A22 2.12655 0.00000 -0.00003 0.00003 0.00000 2.12655 A23 2.12543 0.00000 0.00000 0.00001 0.00001 2.12544 A24 2.03120 -0.00001 0.00003 -0.00004 -0.00001 2.03119 D1 1.18134 0.00000 -0.00014 0.00029 0.00015 1.18149 D2 -3.00165 0.00000 -0.00004 0.00024 0.00020 -3.00145 D3 -0.95425 0.00000 -0.00012 0.00029 0.00017 -0.95409 D4 -2.97769 0.00000 -0.00013 0.00025 0.00012 -2.97757 D5 -0.87749 0.00000 -0.00003 0.00019 0.00017 -0.87733 D6 1.16991 0.00000 -0.00011 0.00024 0.00013 1.17004 D7 -0.93436 0.00000 -0.00023 0.00030 0.00006 -0.93429 D8 1.16584 0.00000 -0.00013 0.00024 0.00011 1.16595 D9 -3.06995 0.00000 -0.00022 0.00029 0.00008 -3.06987 D10 2.10941 0.00000 -0.00064 0.00026 -0.00038 2.10903 D11 -1.01606 0.00000 -0.00045 0.00030 -0.00016 -1.01622 D12 -0.01036 -0.00001 -0.00062 0.00020 -0.00042 -0.01079 D13 -3.13583 0.00000 -0.00043 0.00023 -0.00020 -3.13603 D14 -2.06913 0.00000 -0.00059 0.00030 -0.00028 -2.06941 D15 1.08859 0.00000 -0.00039 0.00034 -0.00006 1.08853 D16 -2.04386 0.00000 0.00018 -0.00082 -0.00064 -2.04450 D17 1.09192 0.00000 0.00006 -0.00074 -0.00068 1.09124 D18 2.14548 -0.00001 0.00013 -0.00090 -0.00077 2.14471 D19 -1.00192 -0.00001 0.00001 -0.00082 -0.00081 -1.00273 D20 0.08068 0.00000 0.00016 -0.00076 -0.00060 0.08009 D21 -3.06672 0.00000 0.00004 -0.00068 -0.00064 -3.06736 D22 -3.13175 0.00000 0.00006 -0.00008 -0.00002 -3.13177 D23 0.01129 0.00000 0.00014 -0.00011 0.00004 0.01132 D24 -0.00694 -0.00001 -0.00014 -0.00012 -0.00026 -0.00719 D25 3.13610 -0.00001 -0.00005 -0.00014 -0.00020 3.13590 D26 3.13904 -0.00002 -0.00017 -0.00014 -0.00031 3.13873 D27 -0.00669 0.00003 0.00032 0.00046 0.00078 -0.00591 D28 0.00349 -0.00001 -0.00004 -0.00023 -0.00027 0.00322 D29 3.14095 0.00003 0.00044 0.00038 0.00082 -3.14141 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000826 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-6.511974D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5534 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.5084 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0844 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0872 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5092 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0867 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0836 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3163 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0751 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3165 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0773 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0735 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0748 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.7716 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.3144 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.6397 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.7499 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.7283 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.5349 -DE/DX = 0.0 ! ! A7 A(1,2,4) 111.8632 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.4491 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.1861 -DE/DX = 0.0 ! ! A10 A(4,2,9) 109.0721 -DE/DX = 0.0 ! ! A11 A(4,2,10) 110.29 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.8792 -DE/DX = 0.0 ! ! A13 A(1,3,5) 124.5333 -DE/DX = 0.0 ! ! A14 A(1,3,11) 115.5493 -DE/DX = 0.0 ! ! A15 A(5,3,11) 119.911 -DE/DX = 0.0 ! ! A16 A(2,4,6) 125.0298 -DE/DX = 0.0 ! ! A17 A(2,4,12) 115.2994 -DE/DX = 0.0 ! ! A18 A(6,4,12) 119.67 -DE/DX = 0.0 ! ! A19 A(3,5,13) 121.7737 -DE/DX = 0.0 ! ! A20 A(3,5,14) 121.9611 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.2652 -DE/DX = 0.0 ! ! A22 A(4,6,15) 121.8424 -DE/DX = 0.0 ! ! A23 A(4,6,16) 121.7782 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.379 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 67.6855 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -171.9819 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) -54.6747 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -170.6091 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -50.2766 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 67.0306 -DE/DX = 0.0 ! ! D7 D(8,1,2,4) -53.5347 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 66.7978 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -175.8949 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 120.8603 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) -58.216 -DE/DX = 0.0 ! ! D12 D(7,1,3,5) -0.5937 -DE/DX = 0.0 ! ! D13 D(7,1,3,11) -179.6701 -DE/DX = 0.0 ! ! D14 D(8,1,3,5) -118.5522 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) 62.3715 -DE/DX = 0.0 ! ! D16 D(1,2,4,6) -117.1047 -DE/DX = 0.0 ! ! D17 D(1,2,4,12) 62.5625 -DE/DX = 0.0 ! ! D18 D(9,2,4,6) 122.9271 -DE/DX = 0.0 ! ! D19 D(9,2,4,12) -57.4057 -DE/DX = 0.0 ! ! D20 D(10,2,4,6) 4.6228 -DE/DX = 0.0 ! ! D21 D(10,2,4,12) -175.7101 -DE/DX = 0.0 ! ! D22 D(1,3,5,13) -179.436 -DE/DX = 0.0 ! ! D23 D(1,3,5,14) 0.6466 -DE/DX = 0.0 ! ! D24 D(11,3,5,13) -0.3974 -DE/DX = 0.0 ! ! D25 D(11,3,5,14) 179.6853 -DE/DX = 0.0 ! ! D26 D(2,4,6,15) 179.8536 -DE/DX = 0.0 ! ! D27 D(2,4,6,16) -0.3833 -DE/DX = 0.0 ! ! D28 D(12,4,6,15) 0.2 -DE/DX = 0.0 ! ! D29 D(12,4,6,16) -180.037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481712 -0.709103 -0.113993 2 6 0 1.547078 0.397484 0.117571 3 6 0 0.562284 -1.280423 -1.507656 4 6 0 1.269214 1.627461 -0.711623 5 6 0 0.782633 -2.548687 -1.782613 6 6 0 2.059616 2.098458 -1.653175 7 1 0 0.621590 -1.499767 0.614806 8 1 0 -0.504349 -0.282114 0.051145 9 1 0 1.537778 0.669023 1.169743 10 1 0 2.528471 0.001263 -0.115099 11 1 0 0.441022 -0.571797 -2.306995 12 1 0 0.341999 2.130344 -0.492851 13 1 0 0.840153 -2.906280 -2.793151 14 1 0 0.913652 -3.283980 -1.009704 15 1 0 1.809718 2.978673 -2.214489 16 1 0 2.992012 1.624340 -1.898796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553435 0.000000 3 C 1.508375 2.535064 0.000000 4 C 2.537096 1.509178 3.096645 0.000000 5 C 2.501783 3.588175 1.316302 4.338663 0.000000 6 C 3.569491 2.508297 3.698651 1.316470 4.821141 7 H 1.084372 2.168716 2.134589 3.458090 2.621790 8 H 1.087155 2.162086 2.136395 2.715478 3.186902 9 H 2.159278 1.086685 3.452591 2.128443 4.431739 10 H 2.166528 1.083632 2.729070 2.141516 3.511524 11 H 2.197673 2.835734 1.075081 2.840396 2.073589 12 H 2.868016 2.197188 3.565345 1.077256 4.873498 13 H 3.483383 4.459474 2.091201 5.007161 1.073484 14 H 2.760228 3.901942 2.094195 4.933308 1.074806 15 H 4.446951 3.488556 4.493951 2.092014 5.638540 16 H 3.864206 2.767445 3.807127 2.092229 4.723241 6 7 8 9 10 6 C 0.000000 7 H 4.489864 0.000000 8 H 3.891754 1.751608 0.000000 9 H 3.206940 2.418885 2.515195 0.000000 10 H 2.642675 2.534175 3.050563 1.754478 0.000000 11 H 3.190233 3.070937 2.557042 3.851001 3.080625 12 H 2.073060 3.805625 2.613846 2.515863 3.075117 13 H 5.275798 3.693267 4.096822 5.382750 4.298394 14 H 5.540571 2.430586 3.485301 4.556945 3.768392 15 H 1.073452 5.428902 4.595730 4.106271 3.713356 16 H 1.074468 4.658019 4.434115 3.527515 2.455774 11 12 13 14 15 11 H 0.000000 12 H 3.256146 0.000000 13 H 2.417740 5.559417 0.000000 14 H 3.043399 5.468896 1.824484 0.000000 15 H 3.806273 2.416174 5.992293 6.440128 0.000000 16 H 3.390751 3.042251 5.094790 5.403856 1.825294 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 -0.702670 0.958202 -0.262710 2 6 0 0.659900 0.916755 0.482171 3 6 0 -1.352177 -0.402085 -0.317053 4 6 0 1.697269 0.135665 -0.286842 5 6 0 -2.537586 -0.683411 0.181254 6 6 0 2.274756 -0.970486 0.132720 7 1 0 -1.362599 1.659716 0.235521 8 1 0 -0.535806 1.325785 -1.272138 9 1 0 1.010143 1.936782 0.615434 10 1 0 0.515507 0.483519 1.464879 11 1 0 -0.772381 -1.174186 -0.789807 12 1 0 1.957151 0.540356 -1.250775 13 1 0 -2.954306 -1.671136 0.125458 14 1 0 -3.142766 0.061511 0.665050 15 1 0 3.006573 -1.486870 -0.458964 16 1 0 2.041539 -1.403303 1.088106 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0050662 1.9308911 1.6598835 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17352 -11.16858 -11.16831 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09975 -1.04994 -0.97706 -0.86556 Alpha occ. eigenvalues -- -0.76628 -0.74784 -0.65285 -0.63722 -0.60048 Alpha occ. eigenvalues -- -0.59743 -0.54801 -0.52247 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46480 -0.36990 -0.35244 Alpha virt. eigenvalues -- 0.18419 0.19632 0.29152 0.30103 0.30626 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35808 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38116 0.38942 0.43545 0.50526 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60599 0.86681 0.87423 0.94275 Alpha virt. eigenvalues -- 0.95010 0.96973 1.01303 1.02701 1.04081 Alpha virt. eigenvalues -- 1.08683 1.10362 1.11572 1.11997 1.14072 Alpha virt. eigenvalues -- 1.17228 1.19479 1.29576 1.31550 1.34792 Alpha virt. eigenvalues -- 1.34970 1.38375 1.40008 1.40318 1.43623 Alpha virt. eigenvalues -- 1.44690 1.53721 1.59678 1.63883 1.66031 Alpha virt. eigenvalues -- 1.73921 1.77069 2.01316 2.08158 2.33010 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462584 0.248912 0.265635 -0.091483 -0.080373 0.000608 2 C 0.248912 5.455883 -0.090447 0.270161 0.000540 -0.078926 3 C 0.265635 -0.090447 5.290776 -0.000177 0.544551 0.000109 4 C -0.091483 0.270161 -0.000177 5.288944 0.000198 0.541933 5 C -0.080373 0.000540 0.544551 0.000198 5.195758 0.000054 6 C 0.000608 -0.078926 0.000109 0.541933 0.000054 5.195702 7 H 0.393957 -0.037504 -0.050610 0.003525 0.001973 -0.000048 8 H 0.383741 -0.048702 -0.048377 -0.001450 0.000664 0.000181 9 H -0.044836 0.386851 0.004085 -0.048683 -0.000026 0.001068 10 H -0.041336 0.388736 -0.000313 -0.048846 0.000862 0.001847 11 H -0.039530 -0.001730 0.394982 0.004261 -0.038969 0.001682 12 H 0.000041 -0.040623 0.000154 0.397768 0.000000 -0.041062 13 H 0.002671 -0.000070 -0.051781 0.000001 0.396783 0.000000 14 H -0.001839 0.000012 -0.054821 -0.000001 0.399800 0.000000 15 H -0.000071 0.002579 0.000002 -0.051580 0.000000 0.395997 16 H 0.000001 -0.001785 0.000067 -0.054384 0.000004 0.399410 7 8 9 10 11 12 1 C 0.393957 0.383741 -0.044836 -0.041336 -0.039530 0.000041 2 C -0.037504 -0.048702 0.386851 0.388736 -0.001730 -0.040623 3 C -0.050610 -0.048377 0.004085 -0.000313 0.394982 0.000154 4 C 0.003525 -0.001450 -0.048683 -0.048846 0.004261 0.397768 5 C 0.001973 0.000664 -0.000026 0.000862 -0.038969 0.000000 6 C -0.000048 0.000181 0.001068 0.001847 0.001682 -0.041062 7 H 0.491683 -0.023282 -0.002190 -0.000744 0.002173 -0.000037 8 H -0.023282 0.514241 -0.000457 0.003155 -0.000047 0.001973 9 H -0.002190 -0.000457 0.503831 -0.021918 0.000020 -0.000660 10 H -0.000744 0.003155 -0.021918 0.489400 0.000339 0.002208 11 H 0.002173 -0.000047 0.000020 0.000339 0.441851 0.000078 12 H -0.000037 0.001973 -0.000660 0.002208 0.000078 0.460390 13 H 0.000058 -0.000066 0.000001 -0.000011 -0.001941 0.000000 14 H 0.002396 0.000083 -0.000001 0.000046 0.002189 0.000000 15 H 0.000001 0.000000 -0.000063 0.000054 0.000035 -0.002096 16 H 0.000000 0.000006 0.000054 0.002247 0.000050 0.002299 13 14 15 16 1 C 0.002671 -0.001839 -0.000071 0.000001 2 C -0.000070 0.000012 0.002579 -0.001785 3 C -0.051781 -0.054821 0.000002 0.000067 4 C 0.000001 -0.000001 -0.051580 -0.054384 5 C 0.396783 0.399800 0.000000 0.000004 6 C 0.000000 0.000000 0.395997 0.399410 7 H 0.000058 0.002396 0.000001 0.000000 8 H -0.000066 0.000083 0.000000 0.000006 9 H 0.000001 -0.000001 -0.000063 0.000054 10 H -0.000011 0.000046 0.000054 0.002247 11 H -0.001941 0.002189 0.000035 0.000050 12 H 0.000000 0.000000 -0.002096 0.002299 13 H 0.467848 -0.021968 0.000000 0.000000 14 H -0.021968 0.472543 0.000000 0.000000 15 H 0.000000 0.000000 0.466336 -0.021364 16 H 0.000000 0.000000 -0.021364 0.464945 Mulliken atomic charges: 1 1 C -0.458683 2 C -0.453886 3 C -0.203833 4 C -0.210187 5 C -0.421820 6 C -0.418556 7 H 0.218651 8 H 0.218335 9 H 0.222924 10 H 0.224273 11 H 0.234555 12 H 0.219569 13 H 0.208474 14 H 0.201562 15 H 0.210170 16 H 0.208450 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021696 2 C -0.006689 3 C 0.030723 4 C 0.009382 5 C -0.011784 6 C 0.000064 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 771.9115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1595 Y= 0.2973 Z= -0.0516 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0477 YY= -37.4350 ZZ= -39.2217 XY= -0.8883 XZ= -2.1026 YZ= -0.1646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1462 YY= 1.4665 ZZ= -0.3203 XY= -0.8883 XZ= -2.1026 YZ= -0.1646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7443 YYY= -0.4758 ZZZ= -0.0833 XYY= -0.1263 XXY= -4.9133 XXZ= 1.0423 XZZ= 4.0037 YZZ= 0.8166 YYZ= 0.1331 XYZ= -1.8090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.5602 YYYY= -212.9863 ZZZZ= -89.9869 XXXY= -11.1979 XXXZ= -30.3026 YYYX= 2.8015 YYYZ= 1.4166 ZZZX= -2.5783 ZZZY= -2.9707 XXYY= -148.4999 XXZZ= -145.8379 YYZZ= -50.9737 XXYZ= 1.2971 YYXZ= 0.0154 ZZXY= -3.3482 N-N= 2.176692816970D+02 E-N=-9.735555048201D+02 KE= 2.312810607505D+02 1|1|UNPC-CH-LAPTOP-23|FOpt|RHF|3-21G|C6H10|LO07|10-Dec-2009|0||# opt h f/3-21g geom=connectivity||anti 4||0,1|C,0.4817119493,-0.7091030716,-0 .1139930087|C,1.5470781055,0.3974836177,0.1175713444|C,0.5622844335,-1 .2804227172,-1.5076557385|C,1.2692142935,1.6274614359,-0.7116231241|C, 0.7826327136,-2.5486872276,-1.7826132279|C,2.0596161554,2.0984584005,- 1.6531750103|H,0.6215902323,-1.4997669862,0.6148055786|H,-0.5043485714 ,-0.2821140301,0.0511446722|H,1.5377780838,0.6690227286,1.1697426181|H ,2.5284709822,0.0012627925,-0.1150988313|H,0.441022341,-0.5717966465,- 2.3069950028|H,0.3419992057,2.1303442672,-0.4928511114|H,0.8401526463, -2.9062800876,-2.7931512179|H,0.9136517764,-3.2839795488,-1.0097042989 |H,1.8097183097,2.9786725481,-2.2144891973|H,2.9920123433,1.6243395253 ,-1.8987964442||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6926612|RMS D=8.491e-009|RMSF=2.407e-005|Dipole=-0.0286073,0.0626012,0.1153136|Qua drupole=-0.8556188,0.0536113,0.8020074,-1.3042162,-0.775244,-0.9432374 |PG=C01 [X(C6H10)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 13:33:46 2009.