Entering Link 1 = C:\G09W\l1.exe PID= 3768. 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 09-Dec-2009 ****************************************** %mem=250MB %chk=H:\3rd year\Comp labs\Module 3\Cope\part C.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.44638 1.44505 0.68717 C 0.6616 1.5493 -0.03364 H -0.85675 0.47831 1.00844 H 1.07198 2.51604 -0.3549 H 1.24328 0.67594 -0.35779 C -1.26203 2.66968 1.14168 C -0.42695 3.57531 1.99798 H -2.15453 2.30449 1.70567 H -1.62112 3.20725 0.2306 H -1.01877 4.46362 2.32773 H -0.06807 3.03742 2.90899 C 0.80354 4.07878 1.2208 C 1.72035 3.26077 0.72244 H 0.86018 5.17025 1.1128 H 2.5979 3.61982 0.16821 H 1.66371 2.1693 0.83044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.0983 estimate D2E/DX2 ! ! R5 R(2,5) 1.0983 estimate D2E/DX2 ! ! R6 R(6,7) 1.5002 estimate D2E/DX2 ! ! R7 R(6,8) 1.1171 estimate D2E/DX2 ! ! R8 R(6,9) 1.1171 estimate D2E/DX2 ! ! R9 R(7,10) 1.1172 estimate D2E/DX2 ! ! R10 R(7,11) 1.1172 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.5661 estimate D2E/DX2 ! ! A7 A(1,6,7) 110.7128 estimate D2E/DX2 ! ! A8 A(1,6,8) 108.191 estimate D2E/DX2 ! ! A9 A(1,6,9) 108.1922 estimate D2E/DX2 ! ! A10 A(7,6,8) 110.7248 estimate D2E/DX2 ! ! A11 A(7,6,9) 110.7282 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.193 estimate D2E/DX2 ! ! A13 A(6,7,10) 110.7071 estimate D2E/DX2 ! ! A14 A(6,7,11) 110.7081 estimate D2E/DX2 ! ! A15 A(6,7,12) 110.7359 estimate D2E/DX2 ! ! A16 A(10,7,11) 108.1987 estimate D2E/DX2 ! ! A17 A(10,7,12) 108.1971 estimate D2E/DX2 ! ! A18 A(11,7,12) 108.1957 estimate D2E/DX2 ! ! A19 A(7,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(7,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -0.0002 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -179.9998 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -60.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 178.5004 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 61.5045 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 119.9987 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -1.5008 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -118.4968 estimate D2E/DX2 ! ! D11 D(1,6,7,10) -179.9942 estimate D2E/DX2 ! ! D12 D(1,6,7,11) -60.0047 estimate D2E/DX2 ! ! D13 D(1,6,7,12) 60.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) -59.9997 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 59.9899 estimate D2E/DX2 ! ! D16 D(8,6,7,12) 179.9945 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 60.0075 estimate D2E/DX2 ! ! D18 D(9,6,7,11) 179.997 estimate D2E/DX2 ! ! D19 D(9,6,7,12) -59.9983 estimate D2E/DX2 ! ! D20 D(6,7,12,13) -60.0 estimate D2E/DX2 ! ! D21 D(6,7,12,14) 120.0013 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 178.5041 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -1.4946 estimate D2E/DX2 ! ! D24 D(11,7,12,13) 61.4962 estimate D2E/DX2 ! ! D25 D(11,7,12,14) -118.5025 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 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 -0.446380 1.445046 0.687166 2 6 0 0.661601 1.549302 -0.033640 3 1 0 -0.856749 0.478313 1.008439 4 1 0 1.071979 2.516035 -0.354897 5 1 0 1.243282 0.675942 -0.357785 6 6 0 -1.262026 2.669683 1.141683 7 6 0 -0.426953 3.575314 1.997976 8 1 0 -2.154535 2.304492 1.705667 9 1 0 -1.621124 3.207249 0.230599 10 1 0 -1.018773 4.463621 2.327730 11 1 0 -0.068074 3.037425 2.908994 12 6 0 0.803541 4.078782 1.220800 13 6 0 1.720354 3.260767 0.722442 14 1 0 0.860184 5.170253 1.112797 15 1 0 2.597903 3.619822 0.168207 16 1 0 1.663709 2.169296 0.830441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 2.130336 1.098267 3.119453 0.000000 5 H 2.130353 1.098263 2.513117 1.848052 0.000000 6 C 1.540000 2.517335 2.232511 2.776858 3.535531 7 C 2.501328 3.068736 3.279531 2.984105 4.092146 8 H 2.166514 3.395014 2.346339 3.834197 4.295949 9 H 2.166526 2.833627 2.938774 2.841371 3.867627 10 H 3.482941 4.110107 4.201126 3.919289 5.164824 11 H 2.759585 3.377282 3.283774 3.496363 4.238880 12 C 2.963720 2.827019 3.970521 2.235410 3.776854 13 C 2.827159 2.149821 3.803328 1.461394 2.841797 14 H 3.970572 3.803293 4.997304 3.040371 4.744282 15 H 3.777120 2.842017 4.744437 1.954591 3.283001 16 H 2.235519 1.461250 3.040364 1.369452 1.954162 6 7 8 9 10 6 C 0.000000 7 C 1.500250 0.000000 8 H 1.117146 2.164479 0.000000 9 H 1.117140 2.164517 1.809785 0.000000 10 H 2.164276 1.117174 2.517688 2.517787 0.000000 11 H 2.164288 1.117173 2.517639 3.100742 1.809899 12 C 2.501677 1.540000 3.483305 2.760266 2.166616 13 C 3.069158 2.517311 4.110469 3.377906 3.395088 14 H 3.279856 2.232508 4.201501 3.284592 2.346459 15 H 4.092611 3.535505 5.165224 4.239611 4.296031 16 H 2.984490 2.776850 3.919603 3.496754 3.834255 11 12 13 14 15 11 H 0.000000 12 C 2.166597 0.000000 13 C 2.833614 1.325916 0.000000 14 H 2.938868 1.098263 2.130353 0.000000 15 H 3.867627 2.130336 1.098267 2.513117 0.000000 16 H 2.841321 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476211 0.007808 -0.128716 2 6 0 -1.064744 1.241502 0.129639 3 1 0 -2.407401 -0.206162 -0.670280 4 1 0 -0.133545 1.455473 0.671187 5 1 0 -1.627507 2.132150 -0.180565 6 6 0 -0.687100 -1.241070 0.306261 7 6 0 0.682422 -1.243364 -0.306238 8 1 0 -1.262867 -2.144873 -0.009412 9 1 0 -0.621475 -1.241263 1.421472 10 1 0 1.254748 -2.149435 0.009288 11 1 0 0.616404 -1.243225 -1.421458 12 6 0 1.476308 0.002516 0.128650 13 6 0 1.069389 1.237745 -0.129574 14 1 0 2.406816 -0.214983 0.669974 15 1 0 1.635567 2.126256 0.180554 16 1 0 0.138880 1.455243 -0.670895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6457191 4.1788860 2.3863061 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 233.7490550869 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) = -231.523737063 A.U. after 12 cycles Convg = 0.5084D-08 -V/T = 2.0004 ********************************************************************** 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 -- -11.16958 -11.16934 -11.16435 -11.16428 -11.16334 Alpha occ. eigenvalues -- -11.16303 -1.12831 -1.02144 -1.01908 -0.84559 Alpha occ. eigenvalues -- -0.82269 -0.70564 -0.66805 -0.62438 -0.60922 Alpha occ. eigenvalues -- -0.57627 -0.54925 -0.53331 -0.52787 -0.45485 Alpha occ. eigenvalues -- -0.44798 -0.34559 -0.29930 Alpha virt. eigenvalues -- 0.16167 0.18227 0.26710 0.29099 0.32719 Alpha virt. eigenvalues -- 0.32830 0.33856 0.36283 0.37764 0.38202 Alpha virt. eigenvalues -- 0.39208 0.39938 0.47273 0.48161 0.53279 Alpha virt. eigenvalues -- 0.54112 0.62226 0.84377 0.90820 0.94313 Alpha virt. eigenvalues -- 0.95915 1.00502 1.02621 1.04751 1.05883 Alpha virt. eigenvalues -- 1.09191 1.09490 1.14547 1.17591 1.17736 Alpha virt. eigenvalues -- 1.23402 1.27679 1.28828 1.30503 1.30925 Alpha virt. eigenvalues -- 1.33495 1.33682 1.35967 1.39982 1.41452 Alpha virt. eigenvalues -- 1.42002 1.43511 1.64887 1.64941 1.68830 Alpha virt. eigenvalues -- 1.85271 1.87982 2.12207 2.19301 2.50296 Alpha virt. eigenvalues -- 2.56613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.336165 0.518788 0.408572 -0.045090 -0.040536 0.276320 2 C 0.518788 5.754823 -0.040483 0.468012 0.371114 -0.097697 3 H 0.408572 -0.040483 0.450833 0.001929 -0.002434 -0.035984 4 H -0.045090 0.468012 0.001929 0.517814 -0.022729 -0.002227 5 H -0.040536 0.371114 -0.002434 -0.022729 0.453070 0.002280 6 C 0.276320 -0.097697 -0.035984 -0.002227 0.002280 5.456588 7 C -0.094336 0.006590 0.001949 0.003500 -0.000086 0.223388 8 H -0.042725 0.003146 -0.003458 -0.000008 -0.000026 0.391425 9 H -0.048268 0.000338 0.001575 0.000780 -0.000051 0.391310 10 H 0.004261 -0.000060 -0.000037 -0.000068 0.000001 -0.041157 11 H -0.004053 0.000387 -0.000044 -0.000069 0.000008 -0.044656 12 C 0.003656 -0.041910 -0.000120 -0.020110 0.001047 -0.094240 13 C -0.041893 -0.213324 -0.000485 -0.151030 0.003059 0.006592 14 H -0.000120 -0.000485 -0.000001 -0.000622 -0.000001 0.001947 15 H 0.001046 0.003070 -0.000001 0.006345 -0.000143 -0.000086 16 H -0.020109 -0.151092 -0.000622 -0.109471 0.006342 0.003498 7 8 9 10 11 12 1 C -0.094336 -0.042725 -0.048268 0.004261 -0.004053 0.003656 2 C 0.006590 0.003146 0.000338 -0.000060 0.000387 -0.041910 3 H 0.001949 -0.003458 0.001575 -0.000037 -0.000044 -0.000120 4 H 0.003500 -0.000008 0.000780 -0.000068 -0.000069 -0.020110 5 H -0.000086 -0.000026 -0.000051 0.000001 0.000008 0.001047 6 C 0.223388 0.391425 0.391310 -0.041157 -0.044656 -0.094240 7 C 5.456582 -0.041127 -0.044618 0.391417 0.391316 0.276339 8 H -0.041127 0.507737 -0.021195 -0.002294 -0.001450 0.004255 9 H -0.044618 -0.021195 0.499221 -0.001450 0.002809 -0.004044 10 H 0.391417 -0.002294 -0.001450 0.507767 -0.021185 -0.042714 11 H 0.391316 -0.001450 0.002809 -0.021185 0.499242 -0.048262 12 C 0.276339 0.004255 -0.004044 -0.042714 -0.048262 5.336062 13 C -0.097700 -0.000060 0.000387 0.003145 0.000339 0.518781 14 H -0.035981 -0.000037 -0.000044 -0.003458 0.001575 0.408572 15 H 0.002281 0.000001 0.000008 -0.000026 -0.000051 -0.040542 16 H -0.002227 -0.000068 -0.000069 -0.000008 0.000780 -0.045087 13 14 15 16 1 C -0.041893 -0.000120 0.001046 -0.020109 2 C -0.213324 -0.000485 0.003070 -0.151092 3 H -0.000485 -0.000001 -0.000001 -0.000622 4 H -0.151030 -0.000622 0.006345 -0.109471 5 H 0.003059 -0.000001 -0.000143 0.006342 6 C 0.006592 0.001947 -0.000086 0.003498 7 C -0.097700 -0.035981 0.002281 -0.002227 8 H -0.000060 -0.000037 0.000001 -0.000068 9 H 0.000387 -0.000044 0.000008 -0.000069 10 H 0.003145 -0.003458 -0.000026 -0.000008 11 H 0.000339 0.001575 -0.000051 0.000780 12 C 0.518781 0.408572 -0.040542 -0.045087 13 C 5.754678 -0.040476 0.371109 0.468023 14 H -0.040476 0.450796 -0.002434 0.001929 15 H 0.371109 -0.002434 0.453087 -0.022736 16 H 0.468023 0.001929 -0.022736 0.517840 Mulliken atomic charges: 1 1 C -0.211677 2 C -0.581217 3 H 0.218812 4 H 0.353045 5 H 0.229087 6 C -0.437302 7 C -0.437287 8 H 0.205886 9 H 0.223311 10 H 0.205866 11 H 0.223314 12 C -0.211684 13 C -0.581145 14 H 0.218841 15 H 0.229072 16 H 0.353078 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007135 2 C 0.000915 6 C -0.008105 7 C -0.008106 12 C 0.007157 13 C 0.001005 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 574.5405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.2575 Z= 0.0000 Tot= 0.2575 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2373 YY= -35.9392 ZZ= -41.3720 XY= 0.0086 XZ= 3.1514 YZ= -0.0060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0545 YY= 3.2436 ZZ= -2.1891 XY= 0.0086 XZ= 3.1514 YZ= -0.0060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0075 YYY= 6.1837 ZZZ= 0.0002 XYY= 0.0169 XXY= -2.0061 XXZ= 0.0061 XZZ= -0.0058 YZZ= -2.3497 YYZ= -0.0056 XYZ= 1.6318 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.7246 YYYY= -329.3177 ZZZZ= -74.4965 XXXY= 0.0465 XXXZ= 20.8085 YYYX= -0.0023 YYYZ= -0.0360 ZZZX= 1.9946 ZZZY= -0.0046 XXYY= -111.9363 XXZZ= -79.1177 YYZZ= -73.8085 XXYZ= -0.0159 YYXZ= 6.2884 ZZXY= 0.0052 N-N= 2.337490550869D+02 E-N=-1.005635891773D+03 KE= 2.314358007912D+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 -0.016890511 -0.008889143 -0.004165368 2 6 -0.062329053 -0.063376910 -0.075896735 3 1 0.015286812 0.012190994 -0.003155733 4 1 -0.061046675 -0.054056263 -0.067695501 5 1 -0.007492951 0.009604175 0.007120741 6 6 -0.028829127 -0.023381106 -0.024916489 7 6 0.021202893 0.026034876 0.029499151 8 1 0.016096701 0.009241349 -0.011746059 9 1 0.004200120 -0.007356928 0.019987304 10 1 0.010731945 -0.018672323 -0.004366436 11 1 -0.011239565 0.009885949 -0.015745058 12 6 0.001725228 0.014187362 0.013268286 13 6 0.070033855 0.060669102 0.071239538 14 1 0.002051865 -0.018303261 -0.007284484 15 1 -0.012910620 -0.002412813 0.005159219 16 1 0.059409083 0.054634940 0.068697625 ------------------------------------------------------------------- Cartesian Forces: Max 0.075896735 RMS 0.034652192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.623410154 RMS 0.149993147 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00763 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04409 Eigenvalues --- 0.04411 0.05513 0.05514 0.09072 0.09074 Eigenvalues --- 0.12594 0.12597 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21955 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.31852 Eigenvalues --- 0.31852 0.31855 0.31856 0.32351 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.604811000.000001000.000001000.00000 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=-1.14742127D+00 EMin= 2.36824114D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.28549687 RMS(Int)= 0.01028874 Iteration 2 RMS(Cart)= 0.02666271 RMS(Int)= 0.00076795 Iteration 3 RMS(Cart)= 0.00034692 RMS(Int)= 0.00076263 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00076263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.04365 0.00000 -0.00804 -0.00804 2.49758 R2 2.07542 -0.01737 0.00000 -0.00377 -0.00377 2.07165 R3 2.91018 0.05540 0.00000 0.01248 0.01248 2.92266 R4 2.07542 -0.05059 0.00000 -0.01098 -0.01098 2.06444 R5 2.07542 -0.01371 0.00000 -0.00298 -0.00298 2.07244 R6 2.83506 0.24615 0.00000 0.05400 0.05400 2.88906 R7 2.11110 -0.02181 0.00000 -0.00480 -0.00480 2.10630 R8 2.11109 -0.02119 0.00000 -0.00466 -0.00466 2.10642 R9 2.11115 -0.02182 0.00000 -0.00480 -0.00480 2.10635 R10 2.11115 -0.02121 0.00000 -0.00467 -0.00467 2.10648 R11 2.91018 0.05545 0.00000 0.01249 0.01249 2.92267 R12 2.50562 -0.04361 0.00000 -0.00803 -0.00803 2.49759 R13 2.07542 -0.01737 0.00000 -0.00377 -0.00377 2.07165 R14 2.07542 -0.01371 0.00000 -0.00298 -0.00298 2.07245 R15 2.07542 -0.05061 0.00000 -0.01099 -0.01099 2.06443 A1 2.14180 -0.09362 0.00000 -0.02217 -0.02223 2.11956 A2 2.14183 0.17230 0.00000 0.04066 0.04060 2.18243 A3 1.99956 -0.07867 0.00000 -0.01848 -0.01854 1.98101 A4 2.14180 0.01622 0.00000 0.00400 0.00394 2.14574 A5 2.14183 -0.01054 0.00000 -0.00260 -0.00266 2.13917 A6 1.99956 -0.00568 0.00000 -0.00140 -0.00146 1.99809 A7 1.93230 0.62341 0.00000 0.14783 0.14842 2.08072 A8 1.88829 -0.17074 0.00000 -0.03999 -0.03834 1.84995 A9 1.88831 -0.21994 0.00000 -0.05127 -0.05301 1.83530 A10 1.93251 -0.26186 0.00000 -0.06378 -0.06293 1.86958 A11 1.93257 -0.06543 0.00000 -0.01293 -0.01332 1.91925 A12 1.88832 0.08124 0.00000 0.01694 0.01490 1.90322 A13 1.93220 -0.26187 0.00000 -0.06378 -0.06293 1.86927 A14 1.93222 -0.06550 0.00000 -0.01294 -0.01334 1.91888 A15 1.93271 0.62338 0.00000 0.14782 0.14841 2.08111 A16 1.88842 0.08118 0.00000 0.01692 0.01488 1.90331 A17 1.88840 -0.17067 0.00000 -0.03998 -0.03832 1.85007 A18 1.88837 -0.21982 0.00000 -0.05124 -0.05298 1.83539 A19 2.14180 0.17244 0.00000 0.04069 0.04063 2.18243 A20 1.99956 -0.07874 0.00000 -0.01850 -0.01856 1.98099 A21 2.14183 -0.09370 0.00000 -0.02219 -0.02225 2.11958 A22 2.14180 -0.01056 0.00000 -0.00261 -0.00267 2.13913 A23 2.14183 0.01626 0.00000 0.00401 0.00395 2.14579 A24 1.99956 -0.00570 0.00000 -0.00141 -0.00147 1.99809 D1 -3.14157 -0.11984 0.00000 -0.03297 -0.03294 3.10868 D2 0.00003 -0.04115 0.00000 -0.01142 -0.01138 -0.01136 D3 0.00000 -0.04172 0.00000 -0.01128 -0.01131 -0.01132 D4 -3.14159 0.03698 0.00000 0.01027 0.01024 -3.13135 D5 -1.04720 -0.20446 0.00000 -0.05606 -0.05555 -1.10274 D6 3.11542 -0.15583 0.00000 -0.04277 -0.04230 3.07312 D7 1.07346 -0.04231 0.00000 -0.01384 -0.01490 1.05856 D8 2.09437 -0.13219 0.00000 -0.03599 -0.03543 2.05894 D9 -0.02619 -0.08356 0.00000 -0.02270 -0.02218 -0.04838 D10 -2.06816 0.02996 0.00000 0.00623 0.00522 -2.06294 D11 -3.14149 0.04992 0.00000 0.01281 0.01309 -3.12840 D12 -1.04728 -0.06262 0.00000 -0.01620 -0.01543 -1.06270 D13 1.04720 0.02719 0.00000 0.00790 0.01002 1.05722 D14 -1.04719 0.07274 0.00000 0.01774 0.01618 -1.03101 D15 1.04702 -0.03980 0.00000 -0.01127 -0.01233 1.03469 D16 3.14150 0.05001 0.00000 0.01283 0.01311 -3.12857 D17 1.04733 -0.03992 0.00000 -0.01130 -0.01236 1.03497 D18 3.14154 -0.15246 0.00000 -0.04032 -0.04088 3.10066 D19 -1.04717 -0.06265 0.00000 -0.01621 -0.01543 -1.06260 D20 -1.04720 -0.20443 0.00000 -0.05605 -0.05554 -1.10274 D21 2.09442 -0.13217 0.00000 -0.03599 -0.03543 2.05899 D22 3.11548 -0.15586 0.00000 -0.04277 -0.04230 3.07318 D23 -0.02609 -0.08360 0.00000 -0.02271 -0.02219 -0.04828 D24 1.07331 -0.04227 0.00000 -0.01383 -0.01488 1.05843 D25 -2.06826 0.02999 0.00000 0.00624 0.00523 -2.06303 D26 -3.14157 0.03697 0.00000 0.01027 0.01024 -3.13134 D27 0.00003 -0.04172 0.00000 -0.01128 -0.01132 -0.01129 D28 0.00000 -0.04115 0.00000 -0.01142 -0.01138 -0.01139 D29 -3.14159 -0.11984 0.00000 -0.03297 -0.03294 3.10866 Item Value Threshold Converged? Maximum Force 0.623410 0.000450 NO RMS Force 0.149993 0.000300 NO Maximum Displacement 0.817664 0.001800 NO RMS Displacement 0.304379 0.001200 NO Predicted change in Energy=-3.618057D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565063 1.308539 0.625380 2 6 0 0.440216 1.247347 -0.230459 3 1 0 -1.029172 0.400733 1.028250 4 1 0 0.901059 2.134966 -0.670017 5 1 0 0.867219 0.296888 -0.572542 6 6 0 -1.218830 2.614024 1.135554 7 6 0 -0.380662 3.599455 1.950236 8 1 0 -2.072414 2.298841 1.779294 9 1 0 -1.617053 3.116223 0.223574 10 1 0 -1.047334 4.450432 2.221883 11 1 0 -0.017779 3.109300 2.883309 12 6 0 0.877358 4.231090 1.309593 13 6 0 1.946544 3.561010 0.916354 14 1 0 0.821407 5.322268 1.220137 15 1 0 2.821755 4.052511 0.474580 16 1 0 2.040687 2.477716 1.021493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321662 0.000000 3 H 1.096271 2.111919 0.000000 4 H 2.123806 1.092454 3.101203 0.000000 5 H 2.123650 1.096688 2.483872 1.840972 0.000000 6 C 1.546603 2.546808 2.223992 2.825511 3.555041 7 C 2.652837 3.310844 3.391526 3.263934 4.339190 8 H 2.141103 3.384975 2.292430 3.855842 4.263847 9 H 2.129755 2.816239 2.892576 2.846447 3.841102 10 H 3.557091 4.299598 4.221984 4.185774 5.359688 11 H 2.939473 3.656799 3.435184 3.797329 4.542663 12 C 3.330170 3.386086 4.287848 2.883254 4.361248 13 C 3.386217 2.989523 4.342206 2.375545 3.746498 14 H 4.287897 4.342179 5.261460 3.706470 5.335751 15 H 4.361498 3.746700 5.335885 2.945531 4.361351 16 H 2.883369 2.375437 3.706472 2.068195 2.945163 6 7 8 9 10 6 C 0.000000 7 C 1.528825 0.000000 8 H 1.114606 2.140757 0.000000 9 H 1.114672 2.177967 1.815415 0.000000 10 H 2.140541 1.114632 2.424049 2.469399 0.000000 11 H 2.177720 1.114702 2.469254 3.103532 1.815517 12 C 2.653148 1.546609 3.557437 2.940145 2.141220 13 C 3.311257 2.546817 4.299972 3.657459 3.385082 14 H 3.391800 2.223982 4.222317 3.435966 2.292550 15 H 4.339638 3.555038 5.360086 4.543419 4.263949 16 H 3.264359 2.825561 4.186150 3.797819 3.855959 11 12 13 14 15 11 H 0.000000 12 C 2.129851 0.000000 13 C 2.816295 1.321666 0.000000 14 H 2.892681 1.096268 2.111929 0.000000 15 H 3.841169 2.123633 1.096691 2.483854 0.000000 16 H 2.846496 2.123831 1.092449 3.101222 1.840967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.656266 -0.028423 0.170923 2 6 0 1.484467 1.236265 -0.172354 3 1 0 2.513682 -0.345303 0.776097 4 1 0 0.656088 1.574426 -0.799165 5 1 0 2.175950 2.030333 0.134295 6 6 0 0.726333 -1.194165 -0.239266 7 6 0 -0.725681 -1.194275 0.239233 8 1 0 1.202420 -2.120826 0.156947 9 1 0 0.759972 -1.215644 -1.353223 10 1 0 -1.201235 -2.121309 -0.156826 11 1 0 -0.758910 -1.215677 1.353234 12 6 0 -1.656319 -0.029055 -0.170856 13 6 0 -1.485123 1.235754 0.172293 14 1 0 -2.513703 -0.346458 -0.775795 15 1 0 -2.177123 2.029402 -0.134286 16 1 0 -0.656801 1.574450 0.798882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7881830 3.0137245 1.9807090 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 221.7140383709 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) = -231.666112175 A.U. after 12 cycles Convg = 0.9747D-08 -V/T = 2.0035 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 0.000982115 0.001269491 0.011882941 2 6 0.002028559 -0.007785808 -0.015167054 3 1 0.011038645 0.009333012 -0.006883266 4 1 -0.011848540 -0.014235871 0.005652883 5 1 -0.008546883 0.011245627 0.006553058 6 6 -0.020345605 -0.014733462 -0.023711358 7 6 0.019058395 0.015139092 0.024471020 8 1 0.011869830 0.010287463 -0.014183528 9 1 0.002326397 -0.003869528 0.019977926 10 1 0.010749926 -0.018231292 0.000604530 11 1 -0.013530726 0.007865810 -0.013228680 12 6 -0.009908675 0.001842957 -0.006531574 13 6 0.016679302 0.001202511 0.003898812 14 1 0.004957606 -0.014972932 -0.002752055 15 1 -0.013590562 -0.003444510 0.006776717 16 1 -0.001919783 0.019087439 0.002639628 ------------------------------------------------------------------- Cartesian Forces: Max 0.024471020 RMS 0.011854499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029049957 RMS 0.011145219 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= -1.42D-01 DEPred=-3.62D-01 R= 3.94D-01 Trust test= 3.94D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00262 0.00765 0.01470 0.01506 Eigenvalues --- 0.03069 0.03069 0.03070 0.03124 0.03633 Eigenvalues --- 0.03785 0.05409 0.05526 0.10298 0.10300 Eigenvalues --- 0.13420 0.13596 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.22001 0.22009 Eigenvalues --- 0.22169 0.28472 0.28519 0.31658 0.31852 Eigenvalues --- 0.31854 0.31855 0.31874 0.33803 0.33869 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.60299 Eigenvalues --- 0.60481 3.907421000.000001000.000001000.00000 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=-8.69146670D-02 EMin= 2.36824132D-03 Quartic linear search produced a step of 0.91043. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.24485003 RMS(Int)= 0.01006444 Iteration 2 RMS(Cart)= 0.01623094 RMS(Int)= 0.00122134 Iteration 3 RMS(Cart)= 0.00007019 RMS(Int)= 0.00122012 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00122012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49758 -0.01155 -0.00732 -0.00253 -0.00984 2.48774 R2 2.07165 -0.01493 -0.00343 -0.02111 -0.02454 2.04711 R3 2.92266 -0.00321 0.01136 -0.01834 -0.00698 2.91567 R4 2.06444 -0.01884 -0.01000 -0.02023 -0.03023 2.03421 R5 2.07244 -0.01512 -0.00271 -0.02224 -0.02495 2.04749 R6 2.88906 0.02078 0.04916 -0.01877 0.03039 2.91945 R7 2.10630 -0.02019 -0.00437 -0.03062 -0.03499 2.07131 R8 2.10642 -0.01892 -0.00425 -0.02853 -0.03277 2.07365 R9 2.10635 -0.02020 -0.00437 -0.03064 -0.03501 2.07134 R10 2.10648 -0.01894 -0.00425 -0.02855 -0.03280 2.07368 R11 2.92267 -0.00323 0.01137 -0.01839 -0.00702 2.91565 R12 2.49759 -0.01156 -0.00731 -0.00254 -0.00985 2.48774 R13 2.07165 -0.01493 -0.00343 -0.02111 -0.02454 2.04710 R14 2.07245 -0.01512 -0.00271 -0.02224 -0.02495 2.04749 R15 2.06443 -0.01884 -0.01000 -0.02022 -0.03023 2.03420 A1 2.11956 -0.01413 -0.02024 -0.01672 -0.03741 2.08215 A2 2.18243 0.01665 0.03696 0.00232 0.03881 2.22124 A3 1.98101 -0.00261 -0.01688 0.01374 -0.00365 1.97736 A4 2.14574 -0.00036 0.00359 -0.00418 -0.00086 2.14488 A5 2.13917 -0.00370 -0.00242 -0.00872 -0.01142 2.12775 A6 1.99809 0.00399 -0.00133 0.01255 0.01094 2.00903 A7 2.08072 0.02905 0.13512 -0.05755 0.07721 2.15793 A8 1.84995 -0.00605 -0.03490 0.01942 -0.01255 1.83741 A9 1.83530 -0.00528 -0.04826 0.05438 0.00264 1.83793 A10 1.86958 -0.01390 -0.05730 0.00243 -0.05357 1.81601 A11 1.91925 -0.00559 -0.01213 0.01639 0.00157 1.92082 A12 1.90322 0.00062 0.01356 -0.03700 -0.02581 1.87741 A13 1.86927 -0.01384 -0.05730 0.00262 -0.05338 1.81589 A14 1.91888 -0.00556 -0.01214 0.01653 0.00170 1.92058 A15 2.08111 0.02897 0.13511 -0.05772 0.07703 2.15814 A16 1.90331 0.00059 0.01355 -0.03706 -0.02587 1.87743 A17 1.85007 -0.00605 -0.03489 0.01934 -0.01262 1.83745 A18 1.83539 -0.00527 -0.04824 0.05434 0.00262 1.83801 A19 2.18243 0.01667 0.03699 0.00232 0.03883 2.22127 A20 1.98099 -0.00262 -0.01690 0.01374 -0.00367 1.97732 A21 2.11958 -0.01413 -0.02026 -0.01672 -0.03742 2.08216 A22 2.13913 -0.00370 -0.00243 -0.00871 -0.01141 2.12772 A23 2.14579 -0.00036 0.00360 -0.00420 -0.00087 2.14491 A24 1.99809 0.00399 -0.00134 0.01255 0.01094 2.00903 D1 3.10868 -0.00609 -0.02999 -0.03874 -0.06835 3.04033 D2 -0.01136 -0.00229 -0.01036 -0.01772 -0.02772 -0.03907 D3 -0.01132 -0.00082 -0.01030 0.00104 -0.00963 -0.02095 D4 -3.13135 0.00298 0.00932 0.02205 0.03099 -3.10035 D5 -1.10274 -0.01345 -0.05057 -0.09734 -0.14796 -1.25070 D6 3.07312 -0.00941 -0.03851 -0.07817 -0.11666 2.95646 D7 1.05856 -0.00511 -0.01356 -0.06918 -0.08347 0.97509 D8 2.05894 -0.00839 -0.03226 -0.06001 -0.09181 1.96714 D9 -0.04838 -0.00436 -0.02019 -0.04084 -0.06051 -0.10888 D10 -2.06294 -0.00006 0.00475 -0.03184 -0.02732 -2.09026 D11 -3.12840 0.00638 0.01192 0.02196 0.03419 -3.09422 D12 -1.06270 -0.00396 -0.01404 -0.01180 -0.02457 -1.08727 D13 1.05722 0.00614 0.00912 0.03335 0.04563 1.10285 D14 -1.03101 0.00663 0.01473 0.01064 0.02282 -1.00819 D15 1.03469 -0.00370 -0.01123 -0.02313 -0.03594 0.99875 D16 -3.12857 0.00639 0.01194 0.02203 0.03427 -3.09431 D17 1.03497 -0.00374 -0.01125 -0.02324 -0.03607 0.99889 D18 3.10066 -0.01407 -0.03722 -0.05701 -0.09483 3.00583 D19 -1.06260 -0.00397 -0.01405 -0.01185 -0.02463 -1.08723 D20 -1.10274 -0.01344 -0.05057 -0.09732 -0.14793 -1.25067 D21 2.05899 -0.00839 -0.03225 -0.06000 -0.09179 1.96720 D22 3.07318 -0.00943 -0.03851 -0.07821 -0.11671 2.95647 D23 -0.04828 -0.00437 -0.02020 -0.04088 -0.06056 -0.10884 D24 1.05843 -0.00510 -0.01355 -0.06912 -0.08340 0.97503 D25 -2.06303 -0.00005 0.00476 -0.03179 -0.02726 -2.09029 D26 -3.13134 0.00299 0.00932 0.02207 0.03100 -3.10033 D27 -0.01129 -0.00082 -0.01030 0.00104 -0.00963 -0.02092 D28 -0.01139 -0.00228 -0.01036 -0.01771 -0.02770 -0.03909 D29 3.10866 -0.00609 -0.02999 -0.03873 -0.06834 3.04033 Item Value Threshold Converged? Maximum Force 0.029050 0.000450 NO RMS Force 0.011145 0.000300 NO Maximum Displacement 0.614546 0.001800 NO RMS Displacement 0.241086 0.001200 NO Predicted change in Energy=-1.178684D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614168 1.232466 0.587680 2 6 0 0.243006 1.044846 -0.393697 3 1 0 -1.063053 0.373161 1.071004 4 1 0 0.653745 1.853338 -0.973692 5 1 0 0.542015 0.053016 -0.711199 6 6 0 -1.162119 2.578843 1.104964 7 6 0 -0.319662 3.593169 1.910039 8 1 0 -1.981576 2.315530 1.783615 9 1 0 -1.603116 3.068440 0.227497 10 1 0 -1.027330 4.394800 2.150950 11 1 0 0.006543 3.143784 2.856508 12 6 0 0.926929 4.306947 1.346967 13 6 0 2.106614 3.776536 1.101895 14 1 0 0.788040 5.373485 1.217732 15 1 0 2.937312 4.370185 0.739312 16 1 0 2.334759 2.742797 1.297044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316453 0.000000 3 H 1.083283 2.074198 0.000000 4 H 2.104987 1.076457 3.052720 0.000000 5 H 2.101178 1.083485 2.419707 1.822785 0.000000 6 C 1.542908 2.563886 2.208167 2.853863 3.547158 7 C 2.721817 3.481055 3.409554 3.505772 4.488436 8 H 2.114969 3.362155 2.263691 3.842041 4.208513 9 H 2.116258 2.808732 2.875360 2.830680 3.817789 10 H 3.551743 4.394448 4.164269 4.364451 5.431927 11 H 3.030842 3.876247 3.465315 4.093233 4.750591 12 C 3.521922 3.760182 4.417109 3.388257 4.741322 13 C 3.760235 3.629320 4.650882 3.180814 4.427175 14 H 4.417147 4.650901 5.333976 4.148711 5.664688 15 H 4.741444 4.427288 5.664727 3.805730 5.145812 16 H 3.388284 3.180735 4.148661 2.961956 3.805507 6 7 8 9 10 6 C 0.000000 7 C 1.544906 0.000000 8 H 1.096088 2.100072 0.000000 9 H 1.097330 2.180262 1.769636 0.000000 10 H 2.099989 1.096104 2.317085 2.406332 0.000000 11 H 2.180100 1.097342 2.406184 3.083566 1.769674 12 C 2.721953 1.542893 3.551873 3.031211 2.115002 13 C 3.481249 2.563891 4.394608 3.876605 3.362198 14 H 3.409671 2.208125 4.164382 3.465750 2.263689 15 H 4.488646 3.547145 5.432093 4.750998 4.208529 16 H 3.505985 2.853918 4.364637 4.093511 3.842124 11 12 13 14 15 11 H 0.000000 12 C 2.116311 0.000000 13 C 2.808797 1.316455 0.000000 14 H 2.875394 1.083279 2.074199 0.000000 15 H 3.817851 2.101162 1.083487 2.419683 0.000000 16 H 2.830779 2.105005 1.076453 3.052728 1.822781 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746031 -0.039102 0.228748 2 6 0 1.803012 1.202714 -0.204491 3 1 0 2.506029 -0.397406 0.912506 4 1 0 1.134020 1.592165 -0.952513 5 1 0 2.569419 1.891518 0.130336 6 6 0 0.746215 -1.133238 -0.199972 7 6 0 -0.746033 -1.133212 0.199944 8 1 0 1.136184 -2.064239 0.227311 9 1 0 0.843463 -1.203174 -1.290744 10 1 0 -1.135879 -2.064331 -0.227235 11 1 0 -0.843026 -1.203115 1.290754 12 6 0 -1.746056 -0.039259 -0.228702 13 6 0 -1.803195 1.202580 0.204454 14 1 0 -2.506091 -0.397755 -0.912312 15 1 0 -2.569786 1.891201 -0.130334 16 1 0 -1.134178 1.592241 0.952339 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0575579 2.4370435 1.7616538 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 216.7407890279 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) = -231.672306399 A.U. after 12 cycles Convg = 0.5903D-08 -V/T = 2.0028 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 0.002652610 0.004325338 0.013676888 2 6 0.000108440 -0.001767408 -0.007694661 3 1 0.006969342 0.002518649 -0.000690674 4 1 0.001186952 0.000407867 0.004985462 5 1 -0.003291237 0.005416744 0.003372105 6 6 -0.012162605 -0.011184588 -0.019228587 7 6 0.016620858 0.009580437 0.016534533 8 1 0.002274731 0.004698518 -0.007988474 9 1 0.002303526 0.002161194 0.009744241 10 1 0.005046154 -0.007268854 0.003597226 11 1 -0.008112884 -0.000087423 -0.006243165 12 6 -0.012216464 -0.000963152 -0.007925204 13 6 0.007107713 -0.000769847 0.003346786 14 1 0.001772160 -0.005597068 -0.004573873 15 1 -0.006435486 -0.001989654 0.002485168 16 1 -0.003823810 0.000519248 -0.003397770 ------------------------------------------------------------------- Cartesian Forces: Max 0.019228587 RMS 0.007207355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030691733 RMS 0.007536178 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.19D-03 DEPred=-1.18D-01 R= 5.26D-02 Trust test= 5.26D-02 RLast= 4.21D-01 DXMaxT set to 1.50D-01 Use linear search instead of GDIIS. Linear search step of 0.152 exceeds DXMaxT= 0.150 but not scaled. Quartic linear search produced a step of -0.36137. Iteration 1 RMS(Cart)= 0.08445800 RMS(Int)= 0.00119163 Iteration 2 RMS(Cart)= 0.00252433 RMS(Int)= 0.00015920 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00015920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48774 -0.00237 0.00356 0.00000 0.00356 2.49129 R2 2.04711 -0.00519 0.00887 0.00000 0.00887 2.05598 R3 2.91567 -0.01138 0.00252 0.00000 0.00252 2.91820 R4 2.03421 -0.00193 0.01092 0.00000 0.01092 2.04513 R5 2.04749 -0.00685 0.00902 0.00000 0.00902 2.05651 R6 2.91945 -0.00235 -0.01098 0.00000 -0.01098 2.90847 R7 2.07131 -0.00778 0.01265 0.00000 0.01265 2.08395 R8 2.07365 -0.00775 0.01184 0.00000 0.01184 2.08550 R9 2.07134 -0.00778 0.01265 0.00000 0.01265 2.08399 R10 2.07368 -0.00776 0.01185 0.00000 0.01185 2.08553 R11 2.91565 -0.01138 0.00254 0.00000 0.00254 2.91818 R12 2.48774 -0.00237 0.00356 0.00000 0.00356 2.49130 R13 2.04710 -0.00519 0.00887 0.00000 0.00887 2.05597 R14 2.04749 -0.00686 0.00902 0.00000 0.00902 2.05651 R15 2.03420 -0.00193 0.01092 0.00000 0.01092 2.04512 A1 2.08215 0.00166 0.01352 0.00000 0.01361 2.09576 A2 2.22124 -0.00855 -0.01402 0.00000 -0.01393 2.20731 A3 1.97736 0.00696 0.00132 0.00000 0.00142 1.97878 A4 2.14488 -0.00166 0.00031 0.00000 0.00036 2.14524 A5 2.12775 -0.00127 0.00413 0.00000 0.00418 2.13193 A6 2.00903 0.00309 -0.00395 0.00000 -0.00390 2.00513 A7 2.15793 -0.03066 -0.02790 0.00000 -0.02774 2.13019 A8 1.83741 0.00940 0.00453 0.00000 0.00420 1.84161 A9 1.83793 0.01552 -0.00095 0.00000 -0.00051 1.83742 A10 1.81601 0.00921 0.01936 0.00000 0.01926 1.83527 A11 1.92082 0.00325 -0.00057 0.00000 -0.00005 1.92077 A12 1.87741 -0.00506 0.00933 0.00000 0.00946 1.88687 A13 1.81589 0.00924 0.01929 0.00000 0.01919 1.83508 A14 1.92058 0.00328 -0.00061 0.00000 -0.00009 1.92049 A15 2.15814 -0.03069 -0.02783 0.00000 -0.02767 2.13047 A16 1.87743 -0.00507 0.00935 0.00000 0.00948 1.88691 A17 1.83745 0.00939 0.00456 0.00000 0.00423 1.84168 A18 1.83801 0.01552 -0.00095 0.00000 -0.00050 1.83750 A19 2.22127 -0.00856 -0.01403 0.00000 -0.01394 2.20733 A20 1.97732 0.00696 0.00133 0.00000 0.00143 1.97875 A21 2.08216 0.00166 0.01352 0.00000 0.01362 2.09577 A22 2.12772 -0.00127 0.00412 0.00000 0.00417 2.13189 A23 2.14491 -0.00166 0.00031 0.00000 0.00037 2.14528 A24 2.00903 0.00309 -0.00395 0.00000 -0.00390 2.00513 D1 3.04033 0.00419 0.02470 0.00000 0.02462 3.06495 D2 -0.03907 0.00095 0.01002 0.00000 0.00994 -0.02913 D3 -0.02095 0.00276 0.00348 0.00000 0.00356 -0.01739 D4 -3.10035 -0.00049 -0.01120 0.00000 -0.01112 -3.11148 D5 -1.25070 0.00206 0.05347 0.00000 0.05359 -1.19711 D6 2.95646 0.00163 0.04216 0.00000 0.04225 2.99871 D7 0.97509 -0.00311 0.03016 0.00000 0.03011 1.00520 D8 1.96714 0.00086 0.03318 0.00000 0.03320 2.00033 D9 -0.10888 0.00043 0.02187 0.00000 0.02185 -0.08703 D10 -2.09026 -0.00431 0.00987 0.00000 0.00971 -2.08055 D11 -3.09422 -0.00050 -0.01235 0.00000 -0.01237 -3.10659 D12 -1.08727 -0.00010 0.00888 0.00000 0.00875 -1.07853 D13 1.10285 -0.00138 -0.01649 0.00000 -0.01679 1.08606 D14 -1.00819 0.00038 -0.00825 0.00000 -0.00798 -1.01617 D15 0.99875 0.00078 0.01299 0.00000 0.01314 1.01189 D16 -3.09431 -0.00050 -0.01238 0.00000 -0.01240 -3.10671 D17 0.99889 0.00077 0.01304 0.00000 0.01318 1.01208 D18 3.00583 0.00118 0.03427 0.00000 0.03430 3.04013 D19 -1.08723 -0.00011 0.00890 0.00000 0.00877 -1.07846 D20 -1.25067 0.00206 0.05346 0.00000 0.05358 -1.19709 D21 1.96720 0.00086 0.03317 0.00000 0.03319 2.00039 D22 2.95647 0.00163 0.04217 0.00000 0.04226 2.99874 D23 -0.10884 0.00042 0.02188 0.00000 0.02187 -0.08697 D24 0.97503 -0.00310 0.03014 0.00000 0.03008 1.00511 D25 -2.09029 -0.00431 0.00985 0.00000 0.00969 -2.08060 D26 -3.10033 -0.00049 -0.01120 0.00000 -0.01113 -3.11146 D27 -0.02092 0.00276 0.00348 0.00000 0.00355 -0.01736 D28 -0.03909 0.00095 0.01001 0.00000 0.00994 -0.02915 D29 3.04033 0.00419 0.02469 0.00000 0.02462 3.06494 Item Value Threshold Converged? Maximum Force 0.030692 0.000450 NO RMS Force 0.007536 0.000300 NO Maximum Displacement 0.222800 0.001800 NO RMS Displacement 0.085994 0.001200 NO Predicted change in Energy=-7.581728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598011 1.259490 0.602545 2 6 0 0.315310 1.116554 -0.337361 3 1 0 -1.053277 0.382731 1.058308 4 1 0 0.747443 1.953934 -0.869616 5 1 0 0.659916 0.138000 -0.665965 6 6 0 -1.184537 2.591995 1.117427 7 6 0 -0.343718 3.596391 1.925527 8 1 0 -2.016347 2.310062 1.784307 9 1 0 -1.610821 3.085383 0.227047 10 1 0 -1.037321 4.416001 2.177165 11 1 0 -0.003795 3.133135 2.867765 12 6 0 0.907682 4.281032 1.333978 13 6 0 2.051971 3.698625 1.034946 14 1 0 0.797201 5.357264 1.219077 15 1 0 2.901119 4.256433 0.644938 16 1 0 2.235124 2.644313 1.196531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318336 0.000000 3 H 1.087977 2.087922 0.000000 4 H 2.111813 1.082238 3.070531 0.000000 5 H 2.109322 1.088256 2.442958 1.829413 0.000000 6 C 1.544244 2.557905 2.213949 2.843943 3.550295 7 C 2.697416 3.421195 3.403403 3.420690 4.436619 8 H 2.124133 3.370840 2.273583 3.848204 4.228957 9 H 2.121478 2.811553 2.882044 2.836240 3.826328 10 H 3.554713 4.363348 4.185613 4.304652 5.409741 11 H 2.999143 3.800166 3.455468 3.990349 4.679593 12 C 3.454247 3.627423 4.372425 3.208876 4.607155 13 C 3.627500 3.400928 4.542935 2.893631 4.184372 14 H 4.372468 4.542944 5.309999 3.993466 5.550941 15 H 4.607317 4.184514 5.551007 3.497670 4.868567 16 H 3.208926 2.893537 3.993424 2.637950 3.497396 6 7 8 9 10 6 C 0.000000 7 C 1.539095 0.000000 8 H 1.102780 2.114775 0.000000 9 H 1.103597 2.179796 1.786235 0.000000 10 H 2.114643 1.102800 2.355378 2.429487 0.000000 11 H 2.179602 1.103616 2.429340 3.091634 1.786295 12 C 2.697614 1.544236 3.554921 2.999622 2.124199 13 C 3.421465 2.557912 4.363584 3.800633 3.370908 14 H 3.403576 2.213919 4.185807 3.456029 2.273627 15 H 4.436912 3.550286 5.409990 4.680127 4.229006 16 H 3.420976 2.843996 4.304905 3.990706 3.848301 11 12 13 14 15 11 H 0.000000 12 C 2.121547 0.000000 13 C 2.811615 1.318338 0.000000 14 H 2.882103 1.087973 2.087927 0.000000 15 H 3.826393 2.109306 1.088259 2.442936 0.000000 16 H 2.836323 2.111833 1.082233 3.070543 1.829409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.714430 -0.036707 0.208886 2 6 0 1.689016 1.217750 -0.195713 3 1 0 2.509642 -0.381551 0.866467 4 1 0 0.961068 1.592784 -0.903301 5 1 0 2.430657 1.945623 0.127506 6 6 0 0.739494 -1.157323 -0.213498 7 6 0 -0.739193 -1.157318 0.213468 8 1 0 1.160133 -2.087237 0.204168 9 1 0 0.815814 -1.209919 -1.313195 10 1 0 -1.159597 -2.087419 -0.204072 11 1 0 -0.815201 -1.209865 1.313208 12 6 0 -1.714467 -0.036975 -0.208833 13 6 0 -1.689317 1.217521 0.195668 14 1 0 -2.509704 -0.382094 -0.866235 15 1 0 -2.431227 1.945147 -0.127500 16 1 0 -0.961362 1.592841 0.903089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9389762 2.6257143 1.8363659 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 218.3181376224 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) = -231.673346339 A.U. after 11 cycles Convg = 0.4068D-08 -V/T = 2.0031 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 0.002072783 0.003428720 0.013068702 2 6 0.001714351 -0.003280091 -0.009385172 3 1 0.008263394 0.004934861 -0.003248132 4 1 -0.002430766 -0.003624446 0.006645533 5 1 -0.004987027 0.007852462 0.004574378 6 6 -0.015131634 -0.012454744 -0.020562302 7 6 0.017260004 0.011665701 0.019269188 8 1 0.005765246 0.006714857 -0.010450252 9 1 0.002514053 -0.000056796 0.013550558 10 1 0.007297616 -0.011301885 0.002610545 11 1 -0.010070397 0.002753718 -0.008998248 12 6 -0.011504680 -0.000121552 -0.007402125 13 6 0.009748809 -0.000752682 0.002479942 14 1 0.003143298 -0.008954275 -0.003622091 15 1 -0.009149771 -0.002871119 0.003938239 16 1 -0.004505278 0.006067270 -0.002468762 ------------------------------------------------------------------- Cartesian Forces: Max 0.020562302 RMS 0.008530198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020342695 RMS 0.006432693 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00237 0.00758 0.01455 0.01458 Eigenvalues --- 0.03069 0.03070 0.03075 0.03085 0.03332 Eigenvalues --- 0.03454 0.05352 0.05382 0.10729 0.10732 Eigenvalues --- 0.13702 0.13780 0.15980 0.15986 0.15999 Eigenvalues --- 0.16000 0.16000 0.16206 0.22004 0.22186 Eigenvalues --- 0.22534 0.24973 0.28519 0.29766 0.31741 Eigenvalues --- 0.31853 0.31854 0.31858 0.32735 0.33873 Eigenvalues --- 0.33875 0.33875 0.33875 0.33977 0.42558 Eigenvalues --- 0.60481 0.612441000.000001000.000001000.00000 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=-1.63511681D-02 EMin= 1.89261341D-03 Quartic linear search produced a step of -0.07324. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.219 Iteration 1 RMS(Cart)= 0.04104771 RMS(Int)= 0.00058182 Iteration 2 RMS(Cart)= 0.00117262 RMS(Int)= 0.00004718 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00004718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49129 -0.00536 -0.00026 -0.00093 -0.00119 2.49011 R2 2.05598 -0.00880 -0.00065 -0.00527 -0.00592 2.05006 R3 2.91820 -0.01016 -0.00018 -0.00865 -0.00884 2.90936 R4 2.04513 -0.00704 -0.00080 -0.00339 -0.00419 2.04094 R5 2.05651 -0.01002 -0.00066 -0.00608 -0.00674 2.04977 R6 2.90847 0.00197 0.00080 -0.00444 -0.00363 2.90483 R7 2.08395 -0.01238 -0.00093 -0.00793 -0.00885 2.07510 R8 2.08550 -0.01193 -0.00087 -0.00761 -0.00848 2.07701 R9 2.08399 -0.01239 -0.00093 -0.00793 -0.00886 2.07513 R10 2.08553 -0.01194 -0.00087 -0.00762 -0.00849 2.07704 R11 2.91818 -0.01017 -0.00019 -0.00866 -0.00885 2.90933 R12 2.49130 -0.00537 -0.00026 -0.00093 -0.00119 2.49011 R13 2.05597 -0.00879 -0.00065 -0.00526 -0.00591 2.05006 R14 2.05651 -0.01002 -0.00066 -0.00608 -0.00674 2.04977 R15 2.04512 -0.00704 -0.00080 -0.00339 -0.00419 2.04093 A1 2.09576 -0.00207 -0.00100 -0.00177 -0.00278 2.09298 A2 2.20731 -0.00342 0.00102 -0.00647 -0.00547 2.20184 A3 1.97878 0.00550 -0.00010 0.00779 0.00768 1.98646 A4 2.14524 -0.00175 -0.00003 -0.00248 -0.00250 2.14274 A5 2.13193 -0.00181 -0.00031 -0.00207 -0.00237 2.12955 A6 2.00513 0.00362 0.00029 0.00464 0.00492 2.01005 A7 2.13019 -0.02029 0.00203 -0.02879 -0.02669 2.10350 A8 1.84161 0.00716 -0.00031 0.01064 0.01027 1.85188 A9 1.83742 0.01174 0.00004 0.02038 0.02044 1.85786 A10 1.83527 0.00516 -0.00141 0.00582 0.00445 1.83971 A11 1.92077 0.00137 0.00000 0.00274 0.00288 1.92365 A12 1.88687 -0.00436 -0.00069 -0.01062 -0.01140 1.87547 A13 1.83508 0.00519 -0.00141 0.00587 0.00451 1.83958 A14 1.92049 0.00140 0.00001 0.00279 0.00293 1.92342 A15 2.13047 -0.02034 0.00203 -0.02883 -0.02674 2.10373 A16 1.88691 -0.00438 -0.00069 -0.01063 -0.01141 1.87550 A17 1.84168 0.00716 -0.00031 0.01062 0.01025 1.85193 A18 1.83750 0.01174 0.00004 0.02036 0.02042 1.85792 A19 2.20733 -0.00342 0.00102 -0.00648 -0.00547 2.20186 A20 1.97875 0.00550 -0.00010 0.00780 0.00768 1.98643 A21 2.09577 -0.00207 -0.00100 -0.00177 -0.00278 2.09299 A22 2.13189 -0.00181 -0.00031 -0.00207 -0.00237 2.12953 A23 2.14528 -0.00175 -0.00003 -0.00249 -0.00251 2.14277 A24 2.00513 0.00362 0.00029 0.00464 0.00493 2.01005 D1 3.06495 0.00229 -0.00180 -0.00133 -0.00312 3.06183 D2 -0.02913 0.00041 -0.00073 -0.00374 -0.00445 -0.03359 D3 -0.01739 0.00203 -0.00026 0.00844 0.00816 -0.00923 D4 -3.11148 0.00016 0.00081 0.00603 0.00683 -3.10465 D5 -1.19711 -0.00040 -0.00393 -0.04424 -0.04814 -1.24525 D6 2.99871 0.00000 -0.00309 -0.04206 -0.04509 2.95361 D7 1.00520 -0.00316 -0.00221 -0.04339 -0.04571 0.95949 D8 2.00033 -0.00044 -0.00243 -0.03479 -0.03718 1.96316 D9 -0.08703 -0.00004 -0.00160 -0.03261 -0.03413 -0.12116 D10 -2.08055 -0.00320 -0.00071 -0.03393 -0.03474 -2.11529 D11 -3.10659 0.00094 0.00091 0.00227 0.00319 -3.10339 D12 -1.07853 -0.00070 -0.00064 -0.00564 -0.00630 -1.08483 D13 1.08606 0.00031 0.00123 0.00204 0.00327 1.08933 D14 -1.01617 0.00157 0.00058 0.00251 0.00314 -1.01303 D15 1.01189 -0.00006 -0.00096 -0.00539 -0.00636 1.00553 D16 -3.10671 0.00095 0.00091 0.00229 0.00321 -3.10349 D17 1.01208 -0.00008 -0.00097 -0.00543 -0.00639 1.00568 D18 3.04013 -0.00171 -0.00251 -0.01334 -0.01589 3.02425 D19 -1.07846 -0.00070 -0.00064 -0.00566 -0.00632 -1.08478 D20 -1.19709 -0.00040 -0.00392 -0.04424 -0.04814 -1.24522 D21 2.00039 -0.00044 -0.00243 -0.03478 -0.03717 1.96322 D22 2.99874 0.00000 -0.00310 -0.04207 -0.04511 2.95363 D23 -0.08697 -0.00005 -0.00160 -0.03262 -0.03414 -0.12111 D24 1.00511 -0.00315 -0.00220 -0.04337 -0.04568 0.95942 D25 -2.08060 -0.00320 -0.00071 -0.03391 -0.03472 -2.11532 D26 -3.11146 0.00016 0.00081 0.00603 0.00683 -3.10462 D27 -0.01736 0.00203 -0.00026 0.00844 0.00816 -0.00920 D28 -0.02915 0.00041 -0.00073 -0.00373 -0.00445 -0.03360 D29 3.06494 0.00229 -0.00180 -0.00133 -0.00312 3.06182 Item Value Threshold Converged? Maximum Force 0.020343 0.000450 NO RMS Force 0.006433 0.000300 NO Maximum Displacement 0.125972 0.001800 NO RMS Displacement 0.040422 0.001200 NO Predicted change in Energy=-3.411383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572380 1.279001 0.616173 2 6 0 0.320260 1.153733 -0.345001 3 1 0 -0.986615 0.394599 1.088542 4 1 0 0.709075 1.997774 -0.895329 5 1 0 0.685842 0.184777 -0.667534 6 6 0 -1.189099 2.597820 1.116811 7 6 0 -0.347572 3.593533 1.931233 8 1 0 -2.022327 2.314481 1.773517 9 1 0 -1.618238 3.094984 0.235500 10 1 0 -1.032731 4.412100 2.188827 11 1 0 -0.017746 3.131126 2.872225 12 6 0 0.896209 4.256520 1.311812 13 6 0 2.042202 3.663126 1.045470 14 1 0 0.790061 5.324408 1.152965 15 1 0 2.889121 4.204720 0.638083 16 1 0 2.221878 2.618642 1.253326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317707 0.000000 3 H 1.084847 2.083088 0.000000 4 H 2.107937 1.080020 3.062888 0.000000 5 H 2.104365 1.084691 2.434121 1.827400 0.000000 6 C 1.539566 2.549597 2.212687 2.830517 3.538654 7 C 2.671513 3.402920 3.369226 3.413561 4.409213 8 H 2.124621 3.364992 2.286447 3.831919 4.222387 9 H 2.129912 2.804141 2.901501 2.810521 3.820152 10 H 3.535742 4.343710 4.165701 4.286592 5.383545 11 H 2.971154 3.791421 3.407171 4.000902 4.658960 12 C 3.392091 3.564272 4.302245 3.163609 4.532235 13 C 3.564321 3.345975 4.456328 2.883978 4.107677 14 H 4.302290 4.456360 5.240586 3.907500 5.453520 15 H 4.532361 4.107800 5.453555 3.460428 4.766447 16 H 3.163618 2.883880 3.907423 2.700143 3.460175 6 7 8 9 10 6 C 0.000000 7 C 1.537172 0.000000 8 H 1.098096 2.113210 0.000000 9 H 1.099109 2.176845 1.771432 0.000000 10 H 2.113121 1.098112 2.356223 2.427570 0.000000 11 H 2.176686 1.099123 2.427429 3.084671 1.771474 12 C 2.671670 1.539553 3.535893 2.971541 2.124657 13 C 3.403127 2.549596 4.343880 3.791788 3.365032 14 H 3.369371 2.212653 4.165846 3.407635 2.286457 15 H 4.409443 3.538639 5.383729 4.659384 4.222409 16 H 3.413772 2.830556 4.286770 4.001170 3.831988 11 12 13 14 15 11 H 0.000000 12 C 2.129956 0.000000 13 C 2.804184 1.317708 0.000000 14 H 2.901532 1.084843 2.083091 0.000000 15 H 3.820193 2.104351 1.084693 2.434103 0.000000 16 H 2.810586 2.107952 1.080016 3.062897 1.827397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.680988 -0.028221 0.225397 2 6 0 1.659418 1.214671 -0.211759 3 1 0 2.454836 -0.345427 0.916362 4 1 0 0.955406 1.561199 -0.953870 5 1 0 2.379906 1.953956 0.121272 6 6 0 0.737952 -1.162582 -0.215252 7 6 0 -0.737712 -1.162579 0.215228 8 1 0 1.161877 -2.088241 0.196155 9 1 0 0.814238 -1.223086 -1.310040 10 1 0 -1.161471 -2.088382 -0.196069 11 1 0 -0.813745 -1.223042 1.310049 12 6 0 -1.681021 -0.028436 -0.225353 13 6 0 -1.659651 1.214490 0.211720 14 1 0 -2.454908 -0.345865 -0.916166 15 1 0 -2.380366 1.953577 -0.121266 16 1 0 -0.955611 1.561249 0.953690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9066190 2.7033936 1.8789219 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4218067706 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) = -231.676591114 A.U. after 11 cycles Convg = 0.2937D-08 -V/T = 2.0028 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 -0.000199988 0.003821855 0.009840016 2 6 0.000612964 -0.002653808 -0.008335744 3 1 0.007222547 0.003697813 -0.001762936 4 1 -0.001482724 -0.002832096 0.005596836 5 1 -0.003754314 0.005769780 0.003753451 6 6 -0.013015286 -0.012398141 -0.017160167 7 6 0.015224843 0.011590251 0.015822810 8 1 0.003989067 0.004736394 -0.007965032 9 1 0.003269879 0.000290935 0.010156020 10 1 0.005602024 -0.008106270 0.002208092 11 1 -0.007227178 0.001129560 -0.007770995 12 6 -0.009857727 -0.000289677 -0.003794506 13 6 0.008222996 -0.000454059 0.003012946 14 1 0.002168503 -0.007006127 -0.003892968 15 1 -0.007071758 -0.001955129 0.002765636 16 1 -0.003703850 0.004658718 -0.002473460 ------------------------------------------------------------------- Cartesian Forces: Max 0.017160167 RMS 0.007051171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014375563 RMS 0.004862176 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.24D-03 DEPred=-3.41D-03 R= 9.51D-01 SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.5227D-01 4.7291D-01 Trust test= 9.51D-01 RLast= 1.58D-01 DXMaxT set to 2.52D-01 Use linear search instead of GDIIS. Linear search step of 0.315 exceeds DXMaxT= 0.252 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07961728 RMS(Int)= 0.00226850 Iteration 2 RMS(Cart)= 0.00459685 RMS(Int)= 0.00026239 Iteration 3 RMS(Cart)= 0.00001051 RMS(Int)= 0.00026234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49011 -0.00390 -0.00238 0.00000 -0.00238 2.48773 R2 2.05006 -0.00654 -0.01183 0.00000 -0.01183 2.03823 R3 2.90936 -0.00868 -0.01768 0.00000 -0.01768 2.89168 R4 2.04094 -0.00560 -0.00838 0.00000 -0.00838 2.03256 R5 2.04977 -0.00754 -0.01347 0.00000 -0.01347 2.03629 R6 2.90483 0.00467 -0.00727 0.00000 -0.00727 2.89756 R7 2.07510 -0.00901 -0.01770 0.00000 -0.01770 2.05740 R8 2.07701 -0.00929 -0.01696 0.00000 -0.01696 2.06005 R9 2.07513 -0.00902 -0.01772 0.00000 -0.01772 2.05741 R10 2.07704 -0.00930 -0.01698 0.00000 -0.01698 2.06006 R11 2.90933 -0.00868 -0.01770 0.00000 -0.01770 2.89163 R12 2.49011 -0.00390 -0.00238 0.00000 -0.00238 2.48773 R13 2.05006 -0.00654 -0.01183 0.00000 -0.01183 2.03823 R14 2.04977 -0.00754 -0.01348 0.00000 -0.01348 2.03630 R15 2.04093 -0.00560 -0.00838 0.00000 -0.00838 2.03256 A1 2.09298 -0.00199 -0.00556 0.00000 -0.00566 2.08732 A2 2.20184 -0.00240 -0.01093 0.00000 -0.01104 2.19081 A3 1.98646 0.00442 0.01535 0.00000 0.01524 2.00169 A4 2.14274 -0.00139 -0.00501 0.00000 -0.00501 2.13773 A5 2.12955 -0.00149 -0.00475 0.00000 -0.00475 2.12480 A6 2.01005 0.00295 0.00985 0.00000 0.00985 2.01990 A7 2.10350 -0.01433 -0.05338 0.00000 -0.05300 2.05050 A8 1.85188 0.00485 0.02055 0.00000 0.02026 1.87214 A9 1.85786 0.00868 0.04087 0.00000 0.04082 1.89868 A10 1.83971 0.00394 0.00889 0.00000 0.00916 1.84887 A11 1.92365 0.00043 0.00575 0.00000 0.00645 1.93010 A12 1.87547 -0.00292 -0.02279 0.00000 -0.02334 1.85213 A13 1.83958 0.00396 0.00901 0.00000 0.00928 1.84886 A14 1.92342 0.00046 0.00586 0.00000 0.00655 1.92997 A15 2.10373 -0.01438 -0.05348 0.00000 -0.05311 2.05062 A16 1.87550 -0.00293 -0.02282 0.00000 -0.02337 1.85213 A17 1.85193 0.00485 0.02049 0.00000 0.02021 1.87214 A18 1.85792 0.00868 0.04083 0.00000 0.04078 1.89870 A19 2.20186 -0.00240 -0.01094 0.00000 -0.01104 2.19082 A20 1.98643 0.00442 0.01536 0.00000 0.01524 2.00167 A21 2.09299 -0.00199 -0.00556 0.00000 -0.00566 2.08733 A22 2.12953 -0.00148 -0.00474 0.00000 -0.00474 2.12479 A23 2.14277 -0.00140 -0.00502 0.00000 -0.00502 2.13774 A24 2.01005 0.00295 0.00985 0.00000 0.00985 2.01990 D1 3.06183 0.00230 -0.00624 0.00000 -0.00614 3.05570 D2 -0.03359 0.00030 -0.00891 0.00000 -0.00880 -0.04239 D3 -0.00923 0.00168 0.01633 0.00000 0.01622 0.00699 D4 -3.10465 -0.00033 0.01366 0.00000 0.01356 -3.09109 D5 -1.24525 -0.00041 -0.09628 0.00000 -0.09617 -1.34142 D6 2.95361 -0.00024 -0.09019 0.00000 -0.08985 2.86377 D7 0.95949 -0.00303 -0.09141 0.00000 -0.09208 0.86741 D8 1.96316 -0.00080 -0.07435 0.00000 -0.07410 1.88906 D9 -0.12116 -0.00062 -0.06825 0.00000 -0.06778 -0.18894 D10 -2.11529 -0.00342 -0.06948 0.00000 -0.07001 -2.18529 D11 -3.10339 0.00075 0.00639 0.00000 0.00650 -3.09689 D12 -1.08483 -0.00031 -0.01260 0.00000 -0.01268 -1.09751 D13 1.08933 0.00038 0.00654 0.00000 0.00660 1.09593 D14 -1.01303 0.00113 0.00628 0.00000 0.00644 -1.00659 D15 1.00553 0.00007 -0.01271 0.00000 -0.01274 0.99279 D16 -3.10349 0.00075 0.00643 0.00000 0.00654 -3.09695 D17 1.00568 0.00005 -0.01279 0.00000 -0.01282 0.99287 D18 3.02425 -0.00101 -0.03177 0.00000 -0.03200 2.99225 D19 -1.08478 -0.00032 -0.01264 0.00000 -0.01272 -1.09750 D20 -1.24522 -0.00041 -0.09627 0.00000 -0.09616 -1.34138 D21 1.96322 -0.00080 -0.07434 0.00000 -0.07409 1.88913 D22 2.95363 -0.00024 -0.09021 0.00000 -0.08988 2.86375 D23 -0.12111 -0.00063 -0.06829 0.00000 -0.06781 -0.18892 D24 0.95942 -0.00303 -0.09137 0.00000 -0.09203 0.86739 D25 -2.11532 -0.00341 -0.06944 0.00000 -0.06996 -2.18528 D26 -3.10462 -0.00033 0.01367 0.00000 0.01357 -3.09106 D27 -0.00920 0.00168 0.01633 0.00000 0.01622 0.00703 D28 -0.03360 0.00030 -0.00889 0.00000 -0.00879 -0.04239 D29 3.06182 0.00230 -0.00624 0.00000 -0.00613 3.05569 Item Value Threshold Converged? Maximum Force 0.014376 0.000450 NO RMS Force 0.004862 0.000300 NO Maximum Displacement 0.246440 0.001800 NO RMS Displacement 0.077143 0.001200 NO Predicted change in Energy=-4.285144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522325 1.319381 0.641475 2 6 0 0.326131 1.221818 -0.360345 3 1 0 -0.856205 0.426252 1.145652 4 1 0 0.629818 2.072018 -0.944994 5 1 0 0.730398 0.272321 -0.670442 6 6 0 -1.196152 2.609610 1.113505 7 6 0 -0.352952 3.586127 1.942067 8 1 0 -2.032669 2.323526 1.748896 9 1 0 -1.630423 3.114848 0.250641 10 1 0 -1.020626 4.402490 2.212453 11 1 0 -0.043618 3.124796 2.880091 12 6 0 0.873783 4.206378 1.269847 13 6 0 2.024302 3.599246 1.068023 14 1 0 0.773739 5.252513 1.027083 15 1 0 2.865270 4.109823 0.628451 16 1 0 2.199467 2.580196 1.364217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316450 0.000000 3 H 1.078586 2.073371 0.000000 4 H 2.100186 1.075584 3.047558 0.000000 5 H 2.094464 1.077561 2.416444 1.823296 0.000000 6 C 1.530211 2.532893 2.209898 2.803674 3.515251 7 C 2.618847 3.369305 3.297324 3.404921 4.356623 8 H 2.125047 3.350611 2.312492 3.795937 4.206564 9 H 2.145771 2.790156 2.937517 2.761472 3.808127 10 H 3.495974 4.306938 4.120141 4.257292 5.332492 11 H 2.915490 3.776038 3.309186 4.024069 4.619740 12 C 3.267831 3.444568 4.159042 3.085536 4.388860 13 C 3.444567 3.252106 4.286168 2.886044 3.970502 14 H 4.159087 4.286236 5.095446 3.745044 5.261729 15 H 4.388911 3.970582 5.261708 3.409636 4.579435 16 H 3.085476 2.885948 3.744913 2.838044 3.409441 6 7 8 9 10 6 C 0.000000 7 C 1.533325 0.000000 8 H 1.088727 2.110195 0.000000 9 H 1.090133 2.171395 1.741482 0.000000 10 H 2.110192 1.088736 2.358221 2.424578 0.000000 11 H 2.171307 1.090138 2.424450 3.071165 1.741490 12 C 2.618919 1.530187 3.496009 2.915693 2.125030 13 C 3.369387 2.532877 4.306978 3.776211 3.350598 14 H 3.297404 2.209859 4.120182 3.309451 2.312442 15 H 4.356726 3.515224 5.332547 4.619953 4.206531 16 H 3.404988 2.803685 4.257326 4.024171 3.795952 11 12 13 14 15 11 H 0.000000 12 C 2.145770 0.000000 13 C 2.790159 1.316448 0.000000 14 H 2.937497 1.078583 2.073373 0.000000 15 H 3.808122 2.094453 1.077562 2.416434 0.000000 16 H 2.761501 2.100193 1.075582 3.047563 1.823295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613365 -0.011856 0.258271 2 6 0 1.608290 1.206868 -0.239450 3 1 0 2.338081 -0.276394 1.012032 4 1 0 0.959141 1.498796 -1.045840 5 1 0 2.286820 1.966069 0.113181 6 6 0 0.734941 -1.170602 -0.218410 7 6 0 -0.734851 -1.170585 0.218392 8 1 0 1.165268 -2.087666 0.180513 9 1 0 0.812462 -1.246750 -1.303114 10 1 0 -1.165164 -2.087701 -0.180448 11 1 0 -0.812234 -1.246706 1.303113 12 6 0 -1.613388 -0.011937 -0.258242 13 6 0 -1.608365 1.206807 0.239424 14 1 0 -2.338164 -0.276585 -1.011902 15 1 0 -2.287017 1.965917 -0.113170 16 1 0 -0.959155 1.498846 1.045722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8536195 2.8568457 1.9645640 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 221.6145527280 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) = -231.680805921 A.U. after 11 cycles Convg = 0.5717D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005086223 0.004019371 0.002628278 2 6 -0.001548811 -0.001568258 -0.005913973 3 1 0.005450129 0.001148483 0.001502566 4 1 0.000061380 -0.001117785 0.003239150 5 1 -0.000942399 0.001677850 0.001990677 6 6 -0.008905359 -0.012645942 -0.010038095 7 6 0.011025196 0.011886274 0.008762783 8 1 0.000191506 0.000623583 -0.002804874 9 1 0.004724499 0.001390214 0.003113034 10 1 0.002046486 -0.001413817 0.001460018 11 1 -0.001545816 -0.002499970 -0.005024447 12 6 -0.005789745 -0.000188336 0.003914794 13 6 0.005003257 0.000355232 0.003833192 14 1 0.000121990 -0.003109739 -0.004858197 15 1 -0.002733024 -0.000383426 0.000222369 16 1 -0.002073067 0.001826266 -0.002027276 ------------------------------------------------------------------- Cartesian Forces: Max 0.012645942 RMS 0.004670257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010847242 RMS 0.002324149 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00322 0.00777 0.01442 0.01584 Eigenvalues --- 0.03019 0.03069 0.03074 0.03079 0.03648 Eigenvalues --- 0.03877 0.05471 0.05588 0.09929 0.10071 Eigenvalues --- 0.13125 0.13346 0.15621 0.15963 0.15986 Eigenvalues --- 0.15999 0.16000 0.16000 0.22010 0.22027 Eigenvalues --- 0.22542 0.25263 0.27919 0.28519 0.31853 Eigenvalues --- 0.31854 0.31857 0.32123 0.33487 0.33874 Eigenvalues --- 0.33875 0.33875 0.33875 0.36617 0.41199 Eigenvalues --- 0.60481 0.607221000.000001000.000001000.00000 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=-6.10625538D-03 EMin= 2.36824131D-03 Quartic linear search produced a step of 0.78427. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.08363839 RMS(Int)= 0.00350186 Iteration 2 RMS(Cart)= 0.00535416 RMS(Int)= 0.00026990 Iteration 3 RMS(Cart)= 0.00001335 RMS(Int)= 0.00026980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48773 -0.00097 -0.00186 0.00073 -0.00113 2.48660 R2 2.03823 -0.00194 -0.00928 -0.00048 -0.00976 2.02848 R3 2.89168 -0.00548 -0.01386 -0.00628 -0.02014 2.87154 R4 2.03256 -0.00263 -0.00657 -0.00197 -0.00855 2.02401 R5 2.03629 -0.00240 -0.01057 -0.00077 -0.01134 2.02496 R6 2.89756 0.01085 -0.00570 0.01185 0.00615 2.90372 R7 2.05740 -0.00195 -0.01388 0.00058 -0.01330 2.04409 R8 2.06005 -0.00370 -0.01330 -0.00223 -0.01554 2.04452 R9 2.05741 -0.00195 -0.01390 0.00058 -0.01332 2.04409 R10 2.06006 -0.00370 -0.01332 -0.00223 -0.01555 2.04451 R11 2.89163 -0.00547 -0.01388 -0.00626 -0.02014 2.87150 R12 2.48773 -0.00097 -0.00187 0.00073 -0.00114 2.48659 R13 2.03823 -0.00193 -0.00928 -0.00048 -0.00975 2.02847 R14 2.03630 -0.00241 -0.01057 -0.00077 -0.01134 2.02496 R15 2.03256 -0.00263 -0.00657 -0.00197 -0.00854 2.02401 A1 2.08732 -0.00181 -0.00444 -0.00230 -0.00684 2.08048 A2 2.19081 -0.00007 -0.00866 0.00118 -0.00758 2.18322 A3 2.00169 0.00196 0.01195 0.00382 0.01567 2.01736 A4 2.13773 -0.00069 -0.00393 -0.00065 -0.00469 2.13304 A5 2.12480 -0.00079 -0.00373 -0.00113 -0.00497 2.11983 A6 2.01990 0.00156 0.00772 0.00272 0.01033 2.03023 A7 2.05050 -0.00183 -0.04157 -0.00467 -0.04590 2.00461 A8 1.87214 0.00012 0.01589 -0.00008 0.01562 1.88776 A9 1.89868 0.00247 0.03201 0.00216 0.03387 1.93255 A10 1.84887 0.00112 0.00718 0.00622 0.01373 1.86260 A11 1.93010 -0.00195 0.00506 -0.00856 -0.00287 1.92722 A12 1.85213 0.00027 -0.01830 0.00659 -0.01226 1.83987 A13 1.84886 0.00113 0.00728 0.00620 0.01381 1.86267 A14 1.92997 -0.00193 0.00514 -0.00854 -0.00276 1.92720 A15 2.05062 -0.00185 -0.04165 -0.00470 -0.04600 2.00461 A16 1.85213 0.00026 -0.01833 0.00659 -0.01228 1.83985 A17 1.87214 0.00012 0.01585 -0.00007 0.01559 1.88773 A18 1.89870 0.00247 0.03198 0.00216 0.03385 1.93255 A19 2.19082 -0.00007 -0.00866 0.00118 -0.00759 2.18323 A20 2.00167 0.00197 0.01195 0.00383 0.01568 2.01735 A21 2.08733 -0.00181 -0.00444 -0.00231 -0.00685 2.08048 A22 2.12479 -0.00079 -0.00372 -0.00113 -0.00496 2.11983 A23 2.13774 -0.00069 -0.00394 -0.00065 -0.00470 2.13304 A24 2.01990 0.00156 0.00773 0.00272 0.01033 2.03023 D1 3.05570 0.00227 -0.00481 0.03611 0.03129 3.08699 D2 -0.04239 0.00005 -0.00690 0.00913 0.00222 -0.04017 D3 0.00699 0.00094 0.01272 -0.00123 0.01150 0.01849 D4 -3.09109 -0.00128 0.01063 -0.02821 -0.01757 -3.10866 D5 -1.34142 -0.00050 -0.07542 -0.04139 -0.11657 -1.45799 D6 2.86377 -0.00086 -0.07046 -0.04639 -0.11645 2.74732 D7 0.86741 -0.00246 -0.07221 -0.05511 -0.12794 0.73947 D8 1.88906 -0.00160 -0.05811 -0.07683 -0.13472 1.75434 D9 -0.18894 -0.00196 -0.05315 -0.08183 -0.13460 -0.32354 D10 -2.18529 -0.00356 -0.05490 -0.09055 -0.14609 -2.33138 D11 -3.09689 0.00050 0.00510 0.01288 0.01815 -3.07874 D12 -1.09751 0.00048 -0.00994 0.01984 0.00986 -1.08765 D13 1.09593 0.00064 0.00518 0.01118 0.01663 1.11255 D14 -1.00659 0.00035 0.00505 0.01459 0.01972 -0.98687 D15 0.99279 0.00034 -0.00999 0.02155 0.01143 1.00422 D16 -3.09695 0.00050 0.00513 0.01289 0.01820 -3.07876 D17 0.99287 0.00033 -0.01005 0.02155 0.01136 1.00422 D18 2.99225 0.00032 -0.02509 0.02851 0.00306 2.99531 D19 -1.09750 0.00048 -0.00997 0.01985 0.00983 -1.08766 D20 -1.34138 -0.00050 -0.07541 -0.04140 -0.11658 -1.45795 D21 1.88913 -0.00160 -0.05810 -0.07686 -0.13473 1.75440 D22 2.86375 -0.00086 -0.07049 -0.04637 -0.11647 2.74729 D23 -0.18892 -0.00196 -0.05318 -0.08183 -0.13462 -0.32355 D24 0.86739 -0.00246 -0.07218 -0.05510 -0.12790 0.73949 D25 -2.18528 -0.00356 -0.05487 -0.09056 -0.14606 -2.33134 D26 -3.09106 -0.00128 0.01064 -0.02822 -0.01758 -3.10863 D27 0.00703 0.00094 0.01272 -0.00124 0.01149 0.01852 D28 -0.04239 0.00005 -0.00689 0.00913 0.00223 -0.04016 D29 3.05569 0.00227 -0.00481 0.03611 0.03130 3.08699 Item Value Threshold Converged? Maximum Force 0.010847 0.000450 NO RMS Force 0.002324 0.000300 NO Maximum Displacement 0.273303 0.001800 NO RMS Displacement 0.081877 0.001200 NO Predicted change in Energy=-3.357600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488909 1.356994 0.652996 2 6 0 0.297586 1.262949 -0.397738 3 1 0 -0.713024 0.473638 1.220176 4 1 0 0.513617 2.102881 -1.026241 5 1 0 0.747729 0.331711 -0.677756 6 6 0 -1.200994 2.622534 1.100640 7 6 0 -0.350357 3.573995 1.956339 8 1 0 -2.050480 2.335386 1.705592 9 1 0 -1.617129 3.148447 0.251653 10 1 0 -0.997324 4.388720 2.252491 11 1 0 -0.055757 3.090909 2.878491 12 6 0 0.858100 4.162489 1.247621 13 6 0 2.025183 3.567845 1.122049 14 1 0 0.740261 5.166415 0.886395 15 1 0 2.848950 4.050025 0.635067 16 1 0 2.210489 2.586405 1.508843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315850 0.000000 3 H 1.073424 2.064459 0.000000 4 H 2.093142 1.071061 3.034052 0.000000 5 H 2.085996 1.071561 2.399185 1.820246 0.000000 6 C 1.519553 2.517807 2.206844 2.780927 3.494007 7 C 2.575460 3.361911 3.207130 3.436046 4.319335 8 H 2.122196 3.329795 2.343187 3.753874 4.186292 9 H 2.154822 2.764588 2.984970 2.695607 3.793462 10 H 3.465290 4.297785 4.058863 4.272949 5.300083 11 H 2.854279 3.768284 3.167352 4.067840 4.572270 12 C 3.168409 3.380639 4.009590 3.087249 4.288837 13 C 3.380611 3.256822 4.132980 3.007674 3.917110 14 H 4.009616 4.133039 4.923983 3.618672 5.081436 15 H 4.288828 3.917134 5.081394 3.464837 4.468165 16 H 3.087179 3.007621 3.618570 3.088660 3.464755 6 7 8 9 10 6 C 0.000000 7 C 1.536581 0.000000 8 H 1.081687 2.118359 0.000000 9 H 1.081911 2.166046 1.721279 0.000000 10 H 2.118408 1.081688 2.371585 2.434295 0.000000 11 H 2.166032 1.081909 2.434220 3.056382 1.721261 12 C 2.575448 1.519531 3.465239 2.854294 2.122155 13 C 3.361887 2.517790 4.297732 3.768278 3.329757 14 H 3.207133 2.206814 4.058823 3.167393 2.343124 15 H 4.319322 3.493985 5.300041 4.572277 4.186240 16 H 3.436008 2.780921 4.272889 4.067810 3.753854 11 12 13 14 15 11 H 0.000000 12 C 2.154798 0.000000 13 C 2.764574 1.315847 0.000000 14 H 2.984932 1.073423 2.064457 0.000000 15 H 3.793439 2.085991 1.071561 2.399180 0.000000 16 H 2.695614 2.093140 1.071061 3.034050 1.820247 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556514 0.000514 -0.294905 2 6 0 -1.607209 1.191565 0.262129 3 1 0 -2.180547 -0.207986 -1.143050 4 1 0 -1.042967 1.436270 1.139012 5 1 0 -2.230082 1.968218 -0.134206 6 6 0 -0.736125 -1.170379 0.219890 7 6 0 0.736180 -1.170349 -0.219880 8 1 0 -1.174708 -2.082769 -0.161212 9 1 0 -0.808434 -1.244474 1.296836 10 1 0 1.174861 -2.082706 0.161188 11 1 0 0.808473 -1.244437 -1.296826 12 6 0 1.556516 0.000562 0.294893 13 6 0 1.607142 1.191622 -0.262121 14 1 0 2.180597 -0.207935 1.143002 15 1 0 2.230014 1.968285 0.134197 16 1 0 1.042848 1.436325 -1.138970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8371683 2.9268917 2.0220919 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 223.0098989016 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) = -231.684058770 A.U. after 12 cycles Convg = 0.9382D-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 -0.006020206 0.002998944 -0.002884552 2 6 -0.002348529 -0.000639864 -0.001076161 3 1 0.003029879 -0.000838049 0.003735548 4 1 0.000500064 0.001020892 -0.000096359 5 1 0.001236145 -0.001608335 -0.000218187 6 6 -0.004927234 -0.010060817 -0.003796571 7 6 0.006146448 0.009629807 0.003067250 8 1 -0.002808892 -0.001806697 0.001456518 9 1 0.004671582 0.002363118 -0.003164996 10 1 -0.001299482 0.003247776 0.001008899 11 1 0.003056440 -0.005088991 -0.001485716 12 6 -0.001157037 -0.000461406 0.007206248 13 6 0.000368553 0.001339352 0.002269423 14 1 -0.001580691 0.000329092 -0.004608411 15 1 0.001366088 0.000690113 -0.001349256 16 1 -0.000233127 -0.001114934 -0.000063677 ------------------------------------------------------------------- Cartesian Forces: Max 0.010060817 RMS 0.003418837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012364228 RMS 0.002297960 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.25D-03 DEPred=-3.36D-03 R= 9.69D-01 SS= 1.41D+00 RLast= 4.67D-01 DXNew= 4.2426D-01 1.4003D+00 Trust test= 9.69D-01 RLast= 4.67D-01 DXMaxT set to 4.24D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00333 0.00786 0.01422 0.01570 Eigenvalues --- 0.03063 0.03069 0.03069 0.03172 0.03856 Eigenvalues --- 0.04079 0.05524 0.05682 0.09391 0.09667 Eigenvalues --- 0.12943 0.13108 0.15645 0.15976 0.15989 Eigenvalues --- 0.16000 0.16000 0.16078 0.21947 0.22006 Eigenvalues --- 0.22538 0.23550 0.27795 0.28519 0.31853 Eigenvalues --- 0.31854 0.31866 0.32196 0.33484 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.36681 0.45982 Eigenvalues --- 0.60481 0.608181000.000001000.000001000.00000 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=-4.27364601D-03 EMin= 2.36824131D-03 Quartic linear search produced a step of 0.81589. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.10817875 RMS(Int)= 0.01310797 Iteration 2 RMS(Cart)= 0.01455814 RMS(Int)= 0.00034820 Iteration 3 RMS(Cart)= 0.00017131 RMS(Int)= 0.00030414 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48660 0.00083 -0.00092 0.00285 0.00192 2.48852 R2 2.02848 0.00203 -0.00796 0.00769 -0.00027 2.02821 R3 2.87154 -0.00231 -0.01643 0.00051 -0.01592 2.85562 R4 2.02401 0.00096 -0.00697 0.00551 -0.00146 2.02255 R5 2.02496 0.00197 -0.00925 0.00830 -0.00095 2.02401 R6 2.90372 0.01236 0.00502 0.01327 0.01829 2.92200 R7 2.04409 0.00350 -0.01085 0.01219 0.00134 2.04543 R8 2.04452 0.00184 -0.01268 0.01047 -0.00220 2.04231 R9 2.04409 0.00350 -0.01087 0.01220 0.00133 2.04543 R10 2.04451 0.00184 -0.01269 0.01049 -0.00220 2.04231 R11 2.87150 -0.00229 -0.01643 0.00054 -0.01589 2.85561 R12 2.48659 0.00084 -0.00093 0.00285 0.00193 2.48852 R13 2.02847 0.00203 -0.00796 0.00769 -0.00027 2.02821 R14 2.02496 0.00197 -0.00925 0.00830 -0.00095 2.02401 R15 2.02401 0.00096 -0.00697 0.00551 -0.00146 2.02255 A1 2.08048 -0.00056 -0.00558 0.00495 -0.00125 2.07923 A2 2.18322 0.00096 -0.00619 0.00371 -0.00310 2.18012 A3 2.01736 -0.00033 0.01278 -0.00572 0.00645 2.02381 A4 2.13304 -0.00033 -0.00383 -0.00029 -0.00428 2.12876 A5 2.11983 0.00017 -0.00406 0.00338 -0.00084 2.11899 A6 2.03023 0.00017 0.00843 -0.00309 0.00517 2.03540 A7 2.00461 0.00494 -0.03745 0.00053 -0.03691 1.96769 A8 1.88776 -0.00210 0.01274 -0.00316 0.00964 1.89741 A9 1.93255 -0.00163 0.02764 -0.01216 0.01470 1.94725 A10 1.86260 -0.00105 0.01120 0.00567 0.01718 1.87978 A11 1.92722 -0.00261 -0.00235 -0.00937 -0.01159 1.91564 A12 1.83987 0.00231 -0.01000 0.02146 0.01114 1.85101 A13 1.86267 -0.00106 0.01126 0.00559 0.01716 1.87983 A14 1.92720 -0.00261 -0.00226 -0.00940 -0.01153 1.91568 A15 2.00461 0.00494 -0.03754 0.00058 -0.03696 1.96766 A16 1.83985 0.00231 -0.01002 0.02149 0.01115 1.85100 A17 1.88773 -0.00210 0.01272 -0.00313 0.00965 1.89738 A18 1.93255 -0.00163 0.02762 -0.01215 0.01469 1.94724 A19 2.18323 0.00096 -0.00619 0.00370 -0.00311 2.18012 A20 2.01735 -0.00033 0.01279 -0.00571 0.00646 2.02381 A21 2.08048 -0.00056 -0.00559 0.00495 -0.00126 2.07923 A22 2.11983 0.00017 -0.00404 0.00338 -0.00083 2.11899 A23 2.13304 -0.00033 -0.00384 -0.00028 -0.00429 2.12875 A24 2.03023 0.00017 0.00843 -0.00309 0.00517 2.03540 D1 3.08699 0.00108 0.02553 0.02461 0.05002 3.13701 D2 -0.04017 0.00015 0.00181 0.02479 0.02647 -0.01369 D3 0.01849 -0.00011 0.00938 -0.02593 -0.01642 0.00208 D4 -3.10866 -0.00104 -0.01434 -0.02576 -0.03997 3.13456 D5 -1.45799 -0.00072 -0.09511 -0.07172 -0.16657 -1.62456 D6 2.74732 -0.00101 -0.09501 -0.07701 -0.17170 2.57562 D7 0.73947 -0.00170 -0.10439 -0.09435 -0.19906 0.54041 D8 1.75434 -0.00187 -0.10991 -0.12102 -0.23084 1.52350 D9 -0.32354 -0.00216 -0.10982 -0.12631 -0.23597 -0.55951 D10 -2.33138 -0.00285 -0.11919 -0.14365 -0.26334 -2.59471 D11 -3.07874 0.00027 0.01481 0.03936 0.05444 -3.02430 D12 -1.08765 0.00112 0.00804 0.06301 0.07107 -1.01658 D13 1.11255 0.00064 0.01356 0.03901 0.05315 1.16570 D14 -0.98687 -0.00010 0.01609 0.03971 0.05576 -0.93110 D15 1.00422 0.00075 0.00932 0.06336 0.07240 1.07662 D16 -3.07876 0.00027 0.01485 0.03936 0.05447 -3.02428 D17 1.00422 0.00075 0.00927 0.06339 0.07237 1.07659 D18 2.99531 0.00160 0.00250 0.08704 0.08900 3.08431 D19 -1.08766 0.00112 0.00802 0.06304 0.07108 -1.01659 D20 -1.45795 -0.00073 -0.09511 -0.07175 -0.16661 -1.62456 D21 1.75440 -0.00187 -0.10993 -0.12107 -0.23091 1.52349 D22 2.74729 -0.00101 -0.09502 -0.07699 -0.17169 2.57560 D23 -0.32355 -0.00216 -0.10984 -0.12630 -0.23599 -0.55954 D24 0.73949 -0.00170 -0.10435 -0.09438 -0.19906 0.54043 D25 -2.33134 -0.00285 -0.11917 -0.14369 -0.26336 -2.59470 D26 -3.10863 -0.00104 -0.01434 -0.02578 -0.04000 3.13455 D27 0.01852 -0.00011 0.00938 -0.02594 -0.01644 0.00207 D28 -0.04016 0.00015 0.00182 0.02477 0.02647 -0.01369 D29 3.08699 0.00108 0.02554 0.02462 0.05003 3.13702 Item Value Threshold Converged? Maximum Force 0.012364 0.000450 NO RMS Force 0.002298 0.000300 NO Maximum Displacement 0.413918 0.001800 NO RMS Displacement 0.119686 0.001200 NO Predicted change in Energy=-3.771198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480025 1.382628 0.646342 2 6 0 0.210709 1.247664 -0.466677 3 1 0 -0.558032 0.548524 1.317252 4 1 0 0.314645 2.047976 -1.169682 5 1 0 0.704960 0.328866 -0.708943 6 6 0 -1.199595 2.641986 1.070310 7 6 0 -0.334533 3.548463 1.976334 8 1 0 -2.083808 2.365094 1.629843 9 1 0 -1.549968 3.205671 0.217368 10 1 0 -0.961585 4.358137 2.326773 11 1 0 -0.031913 3.001657 2.858055 12 6 0 0.854389 4.135022 1.251141 13 6 0 2.058282 3.602098 1.223373 14 1 0 0.679585 5.058231 0.732427 15 1 0 2.860782 4.063754 0.684825 16 1 0 2.284047 2.685571 1.727879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316868 0.000000 3 H 1.073282 2.064501 0.000000 4 H 2.090965 1.070289 3.032287 0.000000 5 H 2.086002 1.071059 2.397679 1.822077 0.000000 6 C 1.511129 2.509068 2.203444 2.768273 3.484767 7 C 2.545759 3.399893 3.079606 3.545464 4.319383 8 H 2.122412 3.302856 2.392829 3.700065 4.170537 9 H 2.156915 2.720606 3.042057 2.596333 3.770777 10 H 3.451000 4.341968 3.961709 4.380732 5.313001 11 H 2.777360 3.766855 2.944271 4.153586 4.517773 12 C 3.118031 3.420828 3.855162 3.241524 4.283817 13 C 3.420821 3.437027 4.022217 3.343991 4.034771 14 H 3.855148 4.022203 4.712873 3.579503 4.944198 15 H 4.283796 4.034750 4.944198 3.739702 4.532058 16 H 3.241524 3.344007 3.579525 3.561030 3.739743 6 7 8 9 10 6 C 0.000000 7 C 1.546258 0.000000 8 H 1.082395 2.140183 0.000000 9 H 1.080746 2.165352 1.728190 0.000000 10 H 2.140216 1.082393 2.391091 2.474664 0.000000 11 H 2.165381 1.080744 2.474670 3.052759 1.728175 12 C 2.545724 1.511122 3.450951 2.777285 2.122387 13 C 3.399854 2.509061 4.341924 3.766785 3.302830 14 H 3.079566 2.203438 3.961652 2.944176 2.392804 15 H 4.319338 3.484760 5.312954 4.517691 4.170509 16 H 3.545428 2.768262 4.380694 4.153531 3.700038 11 12 13 14 15 11 H 0.000000 12 C 2.156900 0.000000 13 C 2.720594 1.316866 0.000000 14 H 3.042042 1.073282 2.064498 0.000000 15 H 3.770764 2.086002 1.071058 2.397680 0.000000 16 H 2.596321 2.090960 1.070289 3.032283 1.822079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520657 -0.007833 -0.343729 2 6 0 1.698270 -1.162939 0.263169 3 1 0 1.957485 0.146307 -1.311901 4 1 0 1.286855 -1.363961 1.230560 5 1 0 2.257750 -1.953525 -0.194130 6 6 0 0.740347 1.155716 0.222647 7 6 0 -0.740406 1.155705 -0.222645 8 1 0 1.188842 2.077125 -0.125831 9 1 0 0.797421 1.184836 1.301492 10 1 0 -1.188967 2.077074 0.125847 11 1 0 -0.797525 1.184839 -1.301485 12 6 0 -1.520645 -0.007882 0.343730 13 6 0 -1.698215 -1.162989 -0.263175 14 1 0 -1.957457 0.146225 1.311915 15 1 0 -2.257647 -1.953609 0.194125 16 1 0 -1.286807 -1.363976 -1.230577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8946286 2.8222904 2.0144914 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 222.6729976936 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) = -231.688112264 A.U. after 13 cycles Convg = 0.2086D-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 -0.001778700 0.001513970 -0.004795118 2 6 -0.002360793 -0.000639894 0.002991661 3 1 0.000777023 -0.000689605 0.002991595 4 1 -0.000001572 0.001492495 -0.001737284 5 1 0.001236486 -0.001519681 -0.000968446 6 6 -0.003327809 -0.005076328 -0.000372492 7 6 0.001570632 0.005699926 0.001434872 8 1 -0.002278286 -0.001034656 0.001656658 9 1 0.003446994 0.001028364 -0.003990147 10 1 -0.001643970 0.002412730 0.000698484 11 1 0.003932719 -0.003634822 -0.000454273 12 6 0.002555977 -0.001782229 0.004328411 13 6 -0.002932232 0.002504741 0.000197206 14 1 -0.001827776 0.001060078 -0.002358888 15 1 0.001931847 0.000402667 -0.000939504 16 1 0.000699461 -0.001737757 0.001317265 ------------------------------------------------------------------- Cartesian Forces: Max 0.005699926 RMS 0.002400510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007760406 RMS 0.001801421 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.05D-03 DEPred=-3.77D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 7.79D-01 DXNew= 7.1352D-01 2.3362D+00 Trust test= 1.07D+00 RLast= 7.79D-01 DXMaxT set to 7.14D-01 Use linear search instead of GDIIS. Linear search step of 0.904 exceeds DXMaxT= 0.714 but not scaled. Quartic linear search produced a step of 1.16076. Iteration 1 RMS(Cart)= 0.11397651 RMS(Int)= 0.02415629 Iteration 2 RMS(Cart)= 0.02955263 RMS(Int)= 0.00083139 Iteration 3 RMS(Cart)= 0.00062124 RMS(Int)= 0.00056674 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00056674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48852 -0.00076 0.00223 0.00000 0.00223 2.49076 R2 2.02821 0.00235 -0.00031 0.00000 -0.00031 2.02790 R3 2.85562 -0.00072 -0.01848 0.00000 -0.01848 2.83714 R4 2.02255 0.00226 -0.00170 0.00000 -0.00170 2.02086 R5 2.02401 0.00209 -0.00110 0.00000 -0.00110 2.02291 R6 2.92200 0.00776 0.02123 0.00000 0.02123 2.94323 R7 2.04543 0.00298 0.00155 0.00000 0.00155 2.04698 R8 2.04231 0.00257 -0.00256 0.00000 -0.00256 2.03976 R9 2.04543 0.00298 0.00155 0.00000 0.00155 2.04697 R10 2.04231 0.00257 -0.00256 0.00000 -0.00256 2.03975 R11 2.85561 -0.00071 -0.01844 0.00000 -0.01844 2.83716 R12 2.48852 -0.00076 0.00224 0.00000 0.00224 2.49075 R13 2.02821 0.00235 -0.00031 0.00000 -0.00031 2.02790 R14 2.02401 0.00209 -0.00110 0.00000 -0.00110 2.02290 R15 2.02255 0.00226 -0.00169 0.00000 -0.00169 2.02086 A1 2.07923 0.00064 -0.00145 0.00000 -0.00290 2.07633 A2 2.18012 0.00080 -0.00360 0.00000 -0.00506 2.17506 A3 2.02381 -0.00144 0.00749 0.00000 0.00601 2.02982 A4 2.12876 -0.00023 -0.00497 0.00000 -0.00515 2.12361 A5 2.11899 0.00075 -0.00098 0.00000 -0.00117 2.11782 A6 2.03540 -0.00051 0.00600 0.00000 0.00581 2.04121 A7 1.96769 0.00432 -0.04285 0.00000 -0.04312 1.92458 A8 1.89741 -0.00137 0.01119 0.00000 0.01142 1.90883 A9 1.94725 -0.00249 0.01706 0.00000 0.01563 1.96288 A10 1.87978 -0.00150 0.01994 0.00000 0.02032 1.90010 A11 1.91564 -0.00103 -0.01345 0.00000 -0.01369 1.90195 A12 1.85101 0.00196 0.01293 0.00000 0.01270 1.86371 A13 1.87983 -0.00151 0.01992 0.00000 0.02030 1.90012 A14 1.91568 -0.00104 -0.01338 0.00000 -0.01362 1.90206 A15 1.96766 0.00433 -0.04290 0.00000 -0.04317 1.92449 A16 1.85100 0.00197 0.01294 0.00000 0.01271 1.86370 A17 1.89738 -0.00137 0.01120 0.00000 0.01143 1.90881 A18 1.94724 -0.00250 0.01705 0.00000 0.01562 1.96286 A19 2.18012 0.00081 -0.00361 0.00000 -0.00507 2.17506 A20 2.02381 -0.00144 0.00750 0.00000 0.00602 2.02984 A21 2.07923 0.00064 -0.00146 0.00000 -0.00291 2.07632 A22 2.11899 0.00075 -0.00097 0.00000 -0.00116 2.11784 A23 2.12875 -0.00023 -0.00498 0.00000 -0.00516 2.12359 A24 2.03540 -0.00052 0.00600 0.00000 0.00581 2.04122 D1 3.13701 -0.00017 0.05806 0.00000 0.05785 -3.08832 D2 -0.01369 0.00008 0.03073 0.00000 0.03053 0.01683 D3 0.00208 -0.00045 -0.01906 0.00000 -0.01886 -0.01678 D4 3.13456 -0.00021 -0.04639 0.00000 -0.04618 3.08837 D5 -1.62456 -0.00091 -0.19335 0.00000 -0.19309 -1.81765 D6 2.57562 -0.00080 -0.19930 0.00000 -0.19898 2.37663 D7 0.54041 -0.00093 -0.23106 0.00000 -0.23130 0.30911 D8 1.52350 -0.00119 -0.26795 0.00000 -0.26792 1.25558 D9 -0.55951 -0.00109 -0.27391 0.00000 -0.27382 -0.83333 D10 -2.59471 -0.00121 -0.30567 0.00000 -0.30613 -2.90085 D11 -3.02430 0.00009 0.06319 0.00000 0.06363 -2.96067 D12 -1.01658 0.00105 0.08250 0.00000 0.08256 -0.93403 D13 1.16570 0.00016 0.06169 0.00000 0.06269 1.22840 D14 -0.93110 0.00002 0.06473 0.00000 0.06461 -0.86649 D15 1.07662 0.00098 0.08403 0.00000 0.08354 1.16015 D16 -3.02428 0.00009 0.06323 0.00000 0.06367 -2.96061 D17 1.07659 0.00098 0.08400 0.00000 0.08350 1.16009 D18 3.08431 0.00194 0.10331 0.00000 0.10242 -3.09645 D19 -1.01659 0.00105 0.08250 0.00000 0.08256 -0.93403 D20 -1.62456 -0.00091 -0.19339 0.00000 -0.19313 -1.81770 D21 1.52349 -0.00119 -0.26803 0.00000 -0.26800 1.25550 D22 2.57560 -0.00080 -0.19929 0.00000 -0.19897 2.37662 D23 -0.55954 -0.00108 -0.27393 0.00000 -0.27384 -0.83337 D24 0.54043 -0.00093 -0.23106 0.00000 -0.23130 0.30914 D25 -2.59470 -0.00121 -0.30570 0.00000 -0.30616 -2.90086 D26 3.13455 -0.00021 -0.04643 0.00000 -0.04622 3.08833 D27 0.00207 -0.00046 -0.01909 0.00000 -0.01888 -0.01681 D28 -0.01369 0.00008 0.03073 0.00000 0.03052 0.01683 D29 3.13702 -0.00017 0.05807 0.00000 0.05786 -3.08831 Item Value Threshold Converged? Maximum Force 0.007760 0.000450 NO RMS Force 0.001801 0.000300 NO Maximum Displacement 0.451495 0.001800 NO RMS Displacement 0.139359 0.001200 NO Predicted change in Energy=-1.727313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471341 1.411956 0.635564 2 6 0 0.102642 1.216148 -0.534675 3 1 0 -0.375556 0.658740 1.393898 4 1 0 0.075724 1.957988 -1.304446 5 1 0 0.645917 0.318095 -0.745080 6 6 0 -1.193643 2.667004 1.032036 7 6 0 -0.313342 3.513866 1.998303 8 1 0 -2.116253 2.406462 1.536284 9 1 0 -1.464070 3.273563 0.181128 10 1 0 -0.916648 4.312347 2.412787 11 1 0 -0.005070 2.894080 2.826506 12 6 0 0.852197 4.103390 1.257986 13 6 0 2.091000 3.660197 1.336737 14 1 0 0.628193 4.901718 0.576752 15 1 0 2.874766 4.090379 0.748034 16 1 0 2.353422 2.835411 1.964803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318051 0.000000 3 H 1.073117 2.063680 0.000000 4 H 2.088318 1.069391 3.028657 0.000000 5 H 2.085900 1.070476 2.394718 1.824078 0.000000 6 C 1.501351 2.497984 2.198485 2.751935 3.472679 7 C 2.509989 3.445073 2.919061 3.671550 4.319639 8 H 2.122751 3.260247 2.470796 3.616025 4.146744 9 H 2.158148 2.683266 3.081067 2.511699 3.747626 10 H 3.430610 4.394648 3.831417 4.510613 5.326142 11 H 2.685950 3.758270 2.680741 4.236457 4.451484 12 C 3.063165 3.480177 3.659435 3.430994 4.287573 13 C 3.480204 3.664577 3.885346 3.732922 4.194267 14 H 3.659354 3.885215 4.436001 3.536902 4.770446 15 H 4.287544 4.194188 4.770522 4.073623 4.628961 16 H 3.431091 3.733017 3.537111 4.079923 4.073809 6 7 8 9 10 6 C 0.000000 7 C 1.557490 0.000000 8 H 1.083216 2.165709 0.000000 9 H 1.079393 2.164266 1.735989 0.000000 10 H 2.165722 1.083212 2.416549 2.521715 0.000000 11 H 2.164346 1.079391 2.521813 3.044785 1.735978 12 C 2.509924 1.501363 3.430556 2.685764 2.122744 13 C 3.445019 2.497988 4.394616 3.758117 3.260235 14 H 2.918957 2.198506 3.831317 2.680479 2.470813 15 H 4.319561 3.472690 5.326086 4.451300 4.146745 16 H 3.671523 2.751918 4.510612 4.236357 3.615990 11 12 13 14 15 11 H 0.000000 12 C 2.158146 0.000000 13 C 2.683255 1.318050 0.000000 14 H 3.081075 1.073120 2.063676 0.000000 15 H 3.747617 2.085906 1.070475 2.394724 0.000000 16 H 2.511664 2.088309 1.069394 3.028651 1.824081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479558 -0.017324 -0.395851 2 6 0 1.816751 -1.122534 0.238239 3 1 0 1.681059 0.060854 -1.446978 4 1 0 1.593113 -1.266127 1.274079 5 1 0 2.298659 -1.931590 -0.270791 6 6 0 0.744593 1.133635 0.227989 7 6 0 -0.744656 1.133648 -0.227986 8 1 0 1.205514 2.063964 -0.080874 9 1 0 0.781399 1.110573 1.306507 10 1 0 -1.205609 2.063928 0.080964 11 1 0 -0.781581 1.110637 -1.306500 12 6 0 -1.479524 -0.017382 0.395863 13 6 0 -1.816715 -1.122572 -0.238261 14 1 0 -1.680918 0.060707 1.447019 15 1 0 -2.298515 -1.931699 0.270756 16 1 0 -1.593166 -1.266071 -1.274136 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0341521 2.6861410 1.9927858 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 222.4026325164 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) = -231.689681139 A.U. after 12 cycles Convg = 0.7269D-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 0.003996975 0.000249805 -0.009987327 2 6 -0.001754124 -0.000517345 0.006721784 3 1 -0.002382245 -0.001236173 0.002767795 4 1 -0.001007418 0.001217719 -0.003429721 5 1 0.000894139 -0.001800888 -0.001796901 6 6 -0.001964441 -0.000193769 0.007105051 7 6 -0.006321290 0.003124931 -0.002114187 8 1 -0.001678166 -0.000207630 0.002128857 9 1 0.001742828 -0.000651653 -0.005231267 10 1 -0.002210900 0.001576504 0.000208498 11 1 0.005143789 -0.001784371 0.001079077 12 6 0.009352412 -0.004952967 0.001954451 13 6 -0.005803672 0.003177466 -0.002167772 14 1 -0.002479614 0.002948631 0.000160257 15 1 0.002617923 0.000563820 -0.000318021 16 1 0.001853803 -0.001514079 0.002919426 ------------------------------------------------------------------- Cartesian Forces: Max 0.009987327 RMS 0.003495277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008423586 RMS 0.002574383 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00285 0.00788 0.01410 0.01755 Eigenvalues --- 0.03043 0.03069 0.03073 0.03213 0.04386 Eigenvalues --- 0.04462 0.05638 0.05758 0.08739 0.08876 Eigenvalues --- 0.12572 0.12912 0.15822 0.15978 0.15994 Eigenvalues --- 0.16000 0.16000 0.16220 0.21892 0.22006 Eigenvalues --- 0.22525 0.24592 0.27750 0.28519 0.31854 Eigenvalues --- 0.31854 0.31887 0.32342 0.33409 0.33875 Eigenvalues --- 0.33875 0.33875 0.33876 0.35375 0.41937 Eigenvalues --- 0.60481 0.607761000.000001000.000001000.00000 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=-1.97921355D-03 EMin= 2.36824131D-03 Quartic linear search produced a step of -0.07984. Iteration 1 RMS(Cart)= 0.07983927 RMS(Int)= 0.00130265 Iteration 2 RMS(Cart)= 0.00197545 RMS(Int)= 0.00014386 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00014385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49076 -0.00198 -0.00018 -0.00184 -0.00202 2.48873 R2 2.02790 0.00261 0.00002 0.00598 0.00600 2.03390 R3 2.83714 0.00313 0.00148 0.00778 0.00925 2.84640 R4 2.02086 0.00334 0.00014 0.00798 0.00811 2.02897 R5 2.02291 0.00232 0.00009 0.00503 0.00512 2.02803 R6 2.94323 0.00399 -0.00169 0.00143 -0.00026 2.94297 R7 2.04698 0.00247 -0.00012 0.00551 0.00539 2.05237 R8 2.03976 0.00332 0.00020 0.00795 0.00815 2.04791 R9 2.04697 0.00247 -0.00012 0.00552 0.00539 2.05237 R10 2.03975 0.00332 0.00020 0.00795 0.00815 2.04791 R11 2.83716 0.00313 0.00147 0.00777 0.00924 2.84640 R12 2.49075 -0.00197 -0.00018 -0.00184 -0.00202 2.48873 R13 2.02790 0.00261 0.00002 0.00598 0.00600 2.03390 R14 2.02290 0.00232 0.00009 0.00504 0.00512 2.02803 R15 2.02086 0.00334 0.00014 0.00797 0.00811 2.02897 A1 2.07633 0.00114 0.00023 0.01053 0.01044 2.08676 A2 2.17506 0.00250 0.00040 0.00718 0.00726 2.18232 A3 2.02982 -0.00355 -0.00048 -0.01501 -0.01583 2.01400 A4 2.12361 0.00026 0.00041 0.00170 0.00197 2.12557 A5 2.11782 0.00114 0.00009 0.00581 0.00576 2.12358 A6 2.04121 -0.00134 -0.00046 -0.00658 -0.00719 2.03402 A7 1.92458 0.00841 0.00344 0.00904 0.01250 1.93708 A8 1.90883 -0.00158 -0.00091 0.00488 0.00394 1.91277 A9 1.96288 -0.00533 -0.00125 -0.02662 -0.02779 1.93508 A10 1.90010 -0.00375 -0.00162 -0.00193 -0.00362 1.89648 A11 1.90195 -0.00012 0.00109 0.00481 0.00596 1.90791 A12 1.86371 0.00211 -0.00101 0.01033 0.00931 1.87302 A13 1.90012 -0.00376 -0.00162 -0.00196 -0.00364 1.89648 A14 1.90206 -0.00013 0.00109 0.00473 0.00588 1.90794 A15 1.92449 0.00842 0.00345 0.00910 0.01257 1.93706 A16 1.86370 0.00211 -0.00101 0.01034 0.00932 1.87302 A17 1.90881 -0.00158 -0.00091 0.00490 0.00395 1.91276 A18 1.96286 -0.00533 -0.00125 -0.02661 -0.02779 1.93507 A19 2.17506 0.00250 0.00040 0.00719 0.00726 2.18232 A20 2.02984 -0.00356 -0.00048 -0.01503 -0.01584 2.01400 A21 2.07632 0.00114 0.00023 0.01054 0.01045 2.08677 A22 2.11784 0.00114 0.00009 0.00580 0.00575 2.12359 A23 2.12359 0.00026 0.00041 0.00171 0.00198 2.12557 A24 2.04122 -0.00134 -0.00046 -0.00659 -0.00719 2.03402 D1 -3.08832 -0.00207 -0.00462 -0.04091 -0.04574 -3.13406 D2 0.01683 -0.00013 -0.00244 -0.00998 -0.01262 0.00421 D3 -0.01678 -0.00069 0.00151 0.00644 0.00815 -0.00863 D4 3.08837 0.00126 0.00369 0.03738 0.04127 3.12965 D5 -1.81765 -0.00209 0.01542 -0.08666 -0.07106 -1.88871 D6 2.37663 -0.00165 0.01589 -0.09290 -0.07689 2.29974 D7 0.30911 0.00009 0.01847 -0.09242 -0.07383 0.23528 D8 1.25558 -0.00058 0.02139 -0.03954 -0.01826 1.23732 D9 -0.83333 -0.00014 0.02186 -0.04578 -0.02408 -0.85741 D10 -2.90085 0.00160 0.02444 -0.04531 -0.02102 -2.92187 D11 -2.96067 -0.00009 -0.00508 0.02990 0.02480 -2.93587 D12 -0.93403 0.00029 -0.00659 0.04375 0.03716 -0.89687 D13 1.22840 -0.00092 -0.00501 0.01957 0.01454 1.24293 D14 -0.86649 0.00074 -0.00516 0.04018 0.03502 -0.83147 D15 1.16015 0.00111 -0.00667 0.05403 0.04737 1.20753 D16 -2.96061 -0.00009 -0.00508 0.02985 0.02475 -2.93585 D17 1.16009 0.00112 -0.00667 0.05407 0.04742 1.20751 D18 -3.09645 0.00149 -0.00818 0.06791 0.05977 -3.03668 D19 -0.93403 0.00029 -0.00659 0.04374 0.03715 -0.89688 D20 -1.81770 -0.00209 0.01542 -0.08661 -0.07101 -1.88871 D21 1.25550 -0.00058 0.02140 -0.03946 -0.01817 1.23733 D22 2.37662 -0.00165 0.01589 -0.09287 -0.07687 2.29976 D23 -0.83337 -0.00014 0.02186 -0.04572 -0.02402 -0.85739 D24 0.30914 0.00008 0.01847 -0.09243 -0.07383 0.23530 D25 -2.90086 0.00159 0.02444 -0.04528 -0.02099 -2.92185 D26 3.08833 0.00126 0.00369 0.03741 0.04131 3.12964 D27 -0.01681 -0.00069 0.00151 0.00646 0.00817 -0.00863 D28 0.01683 -0.00013 -0.00244 -0.00998 -0.01262 0.00421 D29 -3.08831 -0.00207 -0.00462 -0.04093 -0.04576 -3.13407 Item Value Threshold Converged? Maximum Force 0.008424 0.000450 NO RMS Force 0.002574 0.000300 NO Maximum Displacement 0.212433 0.001800 NO RMS Displacement 0.079789 0.001200 NO Predicted change in Energy=-1.082786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473143 1.394236 0.617059 2 6 0 0.032152 1.156127 -0.575593 3 1 0 -0.381179 0.651610 1.390660 4 1 0 -0.033154 1.874200 -1.371147 5 1 0 0.533503 0.234509 -0.801417 6 6 0 -1.177137 2.663307 1.020341 7 6 0 -0.296416 3.505788 1.989825 8 1 0 -2.109431 2.419259 1.521150 9 1 0 -1.424893 3.260509 0.150636 10 1 0 -0.908110 4.294124 2.418657 11 1 0 0.039306 2.877606 2.806584 12 6 0 0.874993 4.113739 1.263882 13 6 0 2.128287 3.731906 1.397655 14 1 0 0.632308 4.909492 0.581027 15 1 0 2.921264 4.197237 0.844138 16 1 0 2.409588 2.937695 2.063162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316981 0.000000 3 H 1.076295 2.071601 0.000000 4 H 2.092109 1.073685 3.040301 0.000000 5 H 2.090544 1.073187 2.411600 1.826001 0.000000 6 C 1.506248 2.506187 2.194906 2.765972 3.484845 7 C 2.524752 3.494314 2.917622 3.745333 4.379619 8 H 2.132015 3.252416 2.475574 3.601861 4.141563 9 H 2.146242 2.660604 3.071377 2.484877 3.728055 10 H 3.441555 4.438091 3.821301 4.580851 5.378438 11 H 2.693884 3.795084 2.671462 4.297152 4.499763 12 C 3.103474 3.583506 3.685157 3.575422 4.408004 13 C 3.583500 3.862917 3.973121 3.973558 4.428435 14 H 3.685152 3.973123 4.451092 3.669717 4.876103 15 H 4.407991 4.428426 4.876094 4.362634 4.910445 16 H 3.575419 3.973564 3.669717 4.346549 4.362650 6 7 8 9 10 6 C 0.000000 7 C 1.557351 0.000000 8 H 1.086067 2.165000 0.000000 9 H 1.083707 2.171690 1.747742 0.000000 10 H 2.165000 1.086066 2.400793 2.545455 0.000000 11 H 2.171710 1.083706 2.545485 3.056886 1.747743 12 C 2.524739 1.506252 3.441545 2.693843 2.132018 13 C 3.494295 2.506187 4.438078 3.795043 3.252420 14 H 2.917608 2.194909 3.821286 2.671414 2.475571 15 H 4.379599 3.484848 5.378424 4.499720 4.141570 16 H 3.745312 2.765966 4.580839 4.297116 3.601860 11 12 13 14 15 11 H 0.000000 12 C 2.146236 0.000000 13 C 2.660592 1.316980 0.000000 14 H 3.071370 1.076295 2.071604 0.000000 15 H 3.728043 2.090546 1.073186 2.411608 0.000000 16 H 2.484859 2.092107 1.073686 3.040301 1.826001 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496603 -0.027321 -0.409964 2 6 0 1.917928 -1.099489 0.228300 3 1 0 1.672976 0.064569 -1.467725 4 1 0 1.755323 -1.231181 1.281398 5 1 0 2.439363 -1.888603 -0.278782 6 6 0 0.746488 1.116060 0.221535 7 6 0 -0.746507 1.116063 -0.221536 8 1 0 1.197849 2.057391 -0.077983 9 1 0 0.799563 1.062438 1.302612 10 1 0 -1.197872 2.057385 0.077999 11 1 0 -0.799613 1.062443 -1.302611 12 6 0 -1.496601 -0.027335 0.409966 13 6 0 -1.917909 -1.099506 -0.228302 14 1 0 -1.672968 0.064551 1.467728 15 1 0 -2.439325 -1.888637 0.278775 16 1 0 -1.755309 -1.231184 -1.281404 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1733343 2.5125512 1.9184972 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 220.7683955366 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) = -231.690937390 A.U. after 11 cycles Convg = 0.2856D-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 -0.000584003 -0.001058362 -0.003701236 2 6 -0.001426608 -0.000154208 0.002379710 3 1 0.000208286 0.000010335 0.000568027 4 1 -0.000099137 0.000016188 -0.000437883 5 1 0.000412480 0.000107786 -0.000321340 6 6 0.000017147 0.000601735 0.002121771 7 6 -0.001993429 0.000097672 -0.000931531 8 1 0.000115667 -0.000444323 0.000203614 9 1 0.000797872 -0.000271884 -0.001038903 10 1 0.000085414 0.000373002 -0.000324875 11 1 0.001243948 -0.000450629 -0.000191712 12 6 0.003296821 0.000102392 0.002068542 13 6 -0.002346125 0.001483875 -0.000106965 14 1 -0.000392760 0.000054627 -0.000457035 15 1 0.000351491 -0.000376958 -0.000138875 16 1 0.000312936 -0.000091248 0.000308692 ------------------------------------------------------------------- Cartesian Forces: Max 0.003701236 RMS 0.001129718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003912419 RMS 0.000948464 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.26D-03 DEPred=-1.08D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 2.47D-01 DXNew= 1.2000D+00 7.4002D-01 Trust test= 1.16D+00 RLast= 2.47D-01 DXMaxT set to 7.40D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00266 0.00804 0.01422 0.01930 Eigenvalues --- 0.03038 0.03069 0.03069 0.03431 0.04348 Eigenvalues --- 0.04468 0.05618 0.05735 0.08628 0.08990 Eigenvalues --- 0.12638 0.12773 0.15537 0.15974 0.15999 Eigenvalues --- 0.16000 0.16000 0.16109 0.21763 0.21932 Eigenvalues --- 0.22000 0.23519 0.25803 0.28519 0.30839 Eigenvalues --- 0.31854 0.31854 0.31890 0.32956 0.33875 Eigenvalues --- 0.33875 0.33875 0.33881 0.34350 0.40773 Eigenvalues --- 0.60481 0.607591000.000001000.000001000.00000 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=-4.43592899D-04 EMin= 2.36824134D-03 Quartic linear search produced a step of 0.35454. Iteration 1 RMS(Cart)= 0.08386739 RMS(Int)= 0.00192142 Iteration 2 RMS(Cart)= 0.00284979 RMS(Int)= 0.00005683 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00005676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48873 -0.00189 -0.00072 -0.00310 -0.00382 2.48491 R2 2.03390 0.00042 0.00213 0.00017 0.00230 2.03620 R3 2.84640 0.00062 0.00328 -0.00044 0.00284 2.84924 R4 2.02897 0.00034 0.00288 0.00001 0.00288 2.03185 R5 2.02803 0.00017 0.00182 -0.00096 0.00085 2.02888 R6 2.94297 0.00110 -0.00009 -0.00053 -0.00062 2.94234 R7 2.05237 0.00009 0.00191 -0.00150 0.00041 2.05278 R8 2.04791 0.00050 0.00289 0.00002 0.00291 2.05082 R9 2.05237 0.00009 0.00191 -0.00150 0.00041 2.05278 R10 2.04791 0.00050 0.00289 0.00002 0.00291 2.05082 R11 2.84640 0.00062 0.00328 -0.00044 0.00284 2.84924 R12 2.48873 -0.00189 -0.00072 -0.00310 -0.00382 2.48491 R13 2.03390 0.00042 0.00213 0.00017 0.00230 2.03620 R14 2.02803 0.00017 0.00182 -0.00096 0.00085 2.02888 R15 2.02897 0.00034 0.00288 0.00001 0.00288 2.03185 A1 2.08676 0.00016 0.00370 0.00147 0.00503 2.09180 A2 2.18232 0.00023 0.00257 -0.00180 0.00063 2.18295 A3 2.01400 -0.00039 -0.00561 0.00003 -0.00572 2.00827 A4 2.12557 0.00001 0.00070 -0.00040 0.00024 2.12581 A5 2.12358 0.00040 0.00204 0.00214 0.00413 2.12771 A6 2.03402 -0.00041 -0.00255 -0.00178 -0.00439 2.02964 A7 1.93708 0.00391 0.00443 0.00340 0.00784 1.94492 A8 1.91277 -0.00130 0.00140 -0.00302 -0.00165 1.91111 A9 1.93508 -0.00180 -0.00985 -0.00538 -0.01523 1.91985 A10 1.89648 -0.00132 -0.00128 0.00125 -0.00006 1.89642 A11 1.90791 -0.00050 0.00211 0.00037 0.00253 1.91044 A12 1.87302 0.00090 0.00330 0.00350 0.00676 1.87978 A13 1.89648 -0.00132 -0.00129 0.00126 -0.00006 1.89642 A14 1.90794 -0.00050 0.00209 0.00036 0.00249 1.91043 A15 1.93706 0.00391 0.00446 0.00341 0.00787 1.94493 A16 1.87302 0.00090 0.00330 0.00349 0.00676 1.87979 A17 1.91276 -0.00130 0.00140 -0.00302 -0.00165 1.91111 A18 1.93507 -0.00180 -0.00985 -0.00537 -0.01522 1.91985 A19 2.18232 0.00023 0.00257 -0.00180 0.00063 2.18295 A20 2.01400 -0.00039 -0.00562 0.00004 -0.00572 2.00827 A21 2.08677 0.00016 0.00370 0.00147 0.00503 2.09180 A22 2.12359 0.00040 0.00204 0.00214 0.00412 2.12771 A23 2.12557 0.00001 0.00070 -0.00040 0.00024 2.12581 A24 2.03402 -0.00041 -0.00255 -0.00178 -0.00439 2.02963 D1 -3.13406 -0.00017 -0.01622 0.01675 0.00046 -3.13360 D2 0.00421 -0.00026 -0.00447 0.00031 -0.00424 -0.00003 D3 -0.00863 -0.00019 0.00289 -0.00639 -0.00343 -0.01206 D4 3.12965 -0.00028 0.01463 -0.02283 -0.00813 3.12152 D5 -1.88871 -0.00062 -0.02519 -0.06483 -0.08995 -1.97866 D6 2.29974 -0.00060 -0.02726 -0.06658 -0.09379 2.20595 D7 0.23528 0.00019 -0.02618 -0.06572 -0.09188 0.14340 D8 1.23732 -0.00063 -0.00647 -0.08709 -0.09359 1.14373 D9 -0.85741 -0.00062 -0.00854 -0.08884 -0.09743 -0.95484 D10 -2.92187 0.00018 -0.00745 -0.08798 -0.09552 -3.01739 D11 -2.93587 0.00008 0.00879 0.00857 0.01737 -2.91850 D12 -0.89687 0.00014 0.01317 0.01366 0.02683 -0.87004 D13 1.24293 0.00012 0.00515 0.00940 0.01455 1.25749 D14 -0.83147 0.00004 0.01242 0.00775 0.02017 -0.81130 D15 1.20753 0.00009 0.01680 0.01284 0.02963 1.23716 D16 -2.93585 0.00008 0.00878 0.00857 0.01735 -2.91850 D17 1.20751 0.00010 0.01681 0.01285 0.02966 1.23716 D18 -3.03668 0.00015 0.02119 0.01793 0.03912 -2.99756 D19 -0.89688 0.00014 0.01317 0.01367 0.02684 -0.87004 D20 -1.88871 -0.00061 -0.02518 -0.06482 -0.08993 -1.97863 D21 1.23733 -0.00063 -0.00644 -0.08710 -0.09357 1.14376 D22 2.29976 -0.00060 -0.02725 -0.06658 -0.09378 2.20598 D23 -0.85739 -0.00062 -0.00852 -0.08886 -0.09742 -0.95481 D24 0.23530 0.00019 -0.02618 -0.06572 -0.09188 0.14342 D25 -2.92185 0.00018 -0.00744 -0.08800 -0.09552 -3.01737 D26 3.12964 -0.00028 0.01465 -0.02284 -0.00813 3.12151 D27 -0.00863 -0.00019 0.00290 -0.00639 -0.00342 -0.01205 D28 0.00421 -0.00026 -0.00448 0.00031 -0.00424 -0.00003 D29 -3.13407 -0.00017 -0.01622 0.01676 0.00047 -3.13360 Item Value Threshold Converged? Maximum Force 0.003912 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.291251 0.001800 NO RMS Displacement 0.083630 0.001200 NO Predicted change in Energy=-2.991581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473685 1.384951 0.594394 2 6 0 -0.054515 1.109188 -0.621078 3 1 0 -0.317577 0.674785 1.389581 4 1 0 -0.187277 1.797842 -1.436067 5 1 0 0.445380 0.187922 -0.853613 6 6 0 -1.159856 2.663162 1.005087 7 6 0 -0.278026 3.493365 1.983583 8 1 0 -2.099082 2.428365 1.497772 9 1 0 -1.387531 3.260534 0.128118 10 1 0 -0.889918 4.274956 2.424851 11 1 0 0.070405 2.853410 2.787833 12 6 0 0.897575 4.115271 1.273292 13 6 0 2.157476 3.799102 1.477755 14 1 0 0.644165 4.859762 0.536717 15 1 0 2.955224 4.262928 0.928972 16 1 0 2.445180 3.055799 2.199422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314960 0.000000 3 H 1.077510 2.073802 0.000000 4 H 2.091717 1.075210 3.043439 0.000000 5 H 2.091479 1.073638 2.418896 1.825199 0.000000 6 C 1.507754 2.506197 2.193379 2.766572 3.486884 7 C 2.532496 3.538151 2.880762 3.817989 4.415761 8 H 2.132304 3.226454 2.502101 3.558085 4.125880 9 H 2.137835 2.639416 3.069558 2.454945 3.710028 10 H 3.446150 4.471875 3.789537 4.640742 5.406958 11 H 2.695103 3.831264 2.617641 4.361416 4.528306 12 C 3.129841 3.678538 3.650624 3.726661 4.489128 13 C 3.678513 4.066157 3.986855 4.241846 4.626788 14 H 3.650648 3.986910 4.377940 3.736111 4.878383 15 H 4.489111 4.626798 4.878335 4.641699 5.107113 16 H 3.726610 4.241814 3.736027 4.661445 4.641653 6 7 8 9 10 6 C 0.000000 7 C 1.557021 0.000000 8 H 1.086284 2.164828 0.000000 9 H 1.085248 2.174388 1.753500 0.000000 10 H 2.164828 1.086285 2.394045 2.559620 0.000000 11 H 2.174378 1.085248 2.559608 3.060296 1.753502 12 C 2.532504 1.507753 3.446156 2.695126 2.132303 13 C 3.538144 2.506193 4.471868 3.831272 3.226459 14 H 2.880784 2.193376 3.789554 2.617684 2.502090 15 H 4.415759 3.486881 5.406955 4.528320 4.125883 16 H 3.817969 2.766569 4.640722 4.361410 3.558095 11 12 13 14 15 11 H 0.000000 12 C 2.137835 0.000000 13 C 2.639413 1.314960 0.000000 14 H 3.069555 1.077509 2.073804 0.000000 15 H 3.710025 2.091478 1.073638 2.418898 0.000000 16 H 2.454943 2.091718 1.075210 3.043440 1.825198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504988 -0.040731 -0.428913 2 6 0 2.021724 -1.064417 0.214649 3 1 0 1.593111 0.018588 -1.501174 4 1 0 1.945833 -1.158880 1.283010 5 1 0 2.536191 -1.855556 -0.297329 6 6 0 0.748626 1.094343 0.213616 7 6 0 -0.748632 1.094338 -0.213622 8 1 0 1.194236 2.040018 -0.081587 9 1 0 0.816252 1.020724 1.294251 10 1 0 -1.194243 2.040017 0.081567 11 1 0 -0.816243 1.020705 -1.294256 12 6 0 -1.505001 -0.040727 0.428913 13 6 0 -2.021708 -1.064431 -0.214642 14 1 0 -1.593155 0.018618 1.501169 15 1 0 -2.536182 -1.855564 0.297338 16 1 0 -1.945783 -1.158919 -1.282998 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3676818 2.3628906 1.8583574 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7244260748 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) = -231.691296805 A.U. after 12 cycles Convg = 0.2533D-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 -0.000076435 0.000091979 0.001175024 2 6 0.000115180 0.000005184 -0.001013260 3 1 0.000211057 -0.000013764 -0.000564151 4 1 0.000027692 -0.000402503 0.000426285 5 1 -0.000320370 0.000062666 0.000052847 6 6 0.000722373 0.000536105 -0.000068540 7 6 0.000048689 -0.000808678 -0.000396205 8 1 0.000084579 -0.000126362 -0.000044722 9 1 -0.000277754 0.000121311 0.000682008 10 1 0.000125658 0.000052206 -0.000081358 11 1 -0.000705468 0.000226152 -0.000089132 12 6 -0.001022698 0.000294370 -0.000513976 13 6 0.000858715 -0.000347826 0.000426441 14 1 0.000536753 -0.000249442 0.000113785 15 1 -0.000183005 0.000114792 0.000250422 16 1 -0.000144966 0.000443811 -0.000355468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175024 RMS 0.000440100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001015920 RMS 0.000346585 Search for a local minimum. Step number 11 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 9 10 11 DE= -3.59D-04 DEPred=-2.99D-04 R= 1.20D+00 SS= 1.41D+00 RLast= 3.35D-01 DXNew= 1.2446D+00 1.0063D+00 Trust test= 1.20D+00 RLast= 3.35D-01 DXMaxT set to 1.01D+00 Eigenvalues --- 0.00180 0.00237 0.00860 0.01430 0.01939 Eigenvalues --- 0.03062 0.03069 0.03069 0.03518 0.04322 Eigenvalues --- 0.04485 0.05606 0.05820 0.08968 0.09063 Eigenvalues --- 0.12677 0.12906 0.15626 0.15988 0.15998 Eigenvalues --- 0.16000 0.16000 0.16753 0.19484 0.21959 Eigenvalues --- 0.22000 0.23498 0.25867 0.28519 0.31354 Eigenvalues --- 0.31854 0.31854 0.32053 0.32946 0.33875 Eigenvalues --- 0.33875 0.33875 0.33884 0.34268 0.43288 Eigenvalues --- 0.60481 0.614591000.000001000.000001000.00000 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: 11 10 RFO step: Lambda=-2.58028519D-05. DIIS coeffs: 1.27622 -0.27622 Iteration 1 RMS(Cart)= 0.07372577 RMS(Int)= 0.00178552 Iteration 2 RMS(Cart)= 0.00262606 RMS(Int)= 0.00001121 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00001099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48491 0.00051 -0.00105 0.00184 0.00078 2.48570 R2 2.03620 -0.00038 0.00063 -0.00012 0.00051 2.03671 R3 2.84924 0.00018 0.00079 0.00113 0.00191 2.85115 R4 2.03185 -0.00058 0.00080 -0.00066 0.00013 2.03199 R5 2.02888 -0.00021 0.00024 0.00038 0.00062 2.02950 R6 2.94234 -0.00083 -0.00017 -0.00601 -0.00619 2.93616 R7 2.05278 -0.00007 0.00011 0.00133 0.00144 2.05422 R8 2.05082 -0.00043 0.00080 0.00007 0.00087 2.05169 R9 2.05278 -0.00007 0.00011 0.00133 0.00144 2.05422 R10 2.05082 -0.00043 0.00081 0.00007 0.00087 2.05170 R11 2.84924 0.00018 0.00078 0.00113 0.00191 2.85115 R12 2.48491 0.00051 -0.00105 0.00184 0.00078 2.48570 R13 2.03620 -0.00038 0.00063 -0.00012 0.00051 2.03671 R14 2.02888 -0.00021 0.00024 0.00038 0.00062 2.02950 R15 2.03185 -0.00058 0.00080 -0.00066 0.00013 2.03198 A1 2.09180 -0.00042 0.00139 -0.00105 0.00032 2.09212 A2 2.18295 -0.00010 0.00017 -0.00078 -0.00063 2.18232 A3 2.00827 0.00053 -0.00158 0.00207 0.00046 2.00873 A4 2.12581 0.00005 0.00007 0.00074 0.00078 2.12660 A5 2.12771 -0.00009 0.00114 0.00015 0.00127 2.12899 A6 2.02964 0.00004 -0.00121 -0.00081 -0.00204 2.02760 A7 1.94492 0.00102 0.00217 -0.00029 0.00188 1.94680 A8 1.91111 -0.00034 -0.00046 -0.00013 -0.00059 1.91052 A9 1.91985 -0.00003 -0.00421 0.00164 -0.00257 1.91728 A10 1.89642 -0.00039 -0.00002 -0.00025 -0.00027 1.89615 A11 1.91044 -0.00034 0.00070 0.00038 0.00108 1.91152 A12 1.87978 0.00005 0.00187 -0.00141 0.00045 1.88023 A13 1.89642 -0.00038 -0.00002 -0.00026 -0.00028 1.89614 A14 1.91043 -0.00034 0.00069 0.00038 0.00108 1.91150 A15 1.94493 0.00101 0.00217 -0.00029 0.00189 1.94682 A16 1.87979 0.00005 0.00187 -0.00141 0.00045 1.88023 A17 1.91111 -0.00034 -0.00046 -0.00013 -0.00059 1.91053 A18 1.91985 -0.00003 -0.00420 0.00164 -0.00256 1.91729 A19 2.18295 -0.00010 0.00017 -0.00078 -0.00063 2.18232 A20 2.00827 0.00053 -0.00158 0.00207 0.00046 2.00874 A21 2.09180 -0.00042 0.00139 -0.00105 0.00031 2.09212 A22 2.12771 -0.00009 0.00114 0.00016 0.00127 2.12898 A23 2.12581 0.00005 0.00007 0.00074 0.00079 2.12660 A24 2.02963 0.00004 -0.00121 -0.00081 -0.00204 2.02760 D1 -3.13360 -0.00016 0.00013 -0.01143 -0.01130 3.13828 D2 -0.00003 0.00009 -0.00117 0.00226 0.00109 0.00106 D3 -0.01206 0.00007 -0.00095 0.00421 0.00326 -0.00880 D4 3.12152 0.00033 -0.00225 0.01789 0.01565 3.13716 D5 -1.97866 -0.00037 -0.02485 -0.05914 -0.08399 -2.06265 D6 2.20595 -0.00031 -0.02591 -0.05855 -0.08446 2.12150 D7 0.14340 -0.00015 -0.02538 -0.05773 -0.08312 0.06029 D8 1.14373 -0.00016 -0.02585 -0.04420 -0.07005 1.07369 D9 -0.95484 -0.00010 -0.02691 -0.04361 -0.07052 -1.02535 D10 -3.01739 0.00007 -0.02638 -0.04279 -0.06918 -3.08657 D11 -2.91850 0.00010 0.00480 -0.01503 -0.01023 -2.92873 D12 -0.87004 -0.00026 0.00741 -0.01666 -0.00925 -0.87928 D13 1.25749 0.00014 0.00402 -0.01452 -0.01050 1.24699 D14 -0.81130 0.00005 0.00557 -0.01554 -0.00997 -0.82127 D15 1.23716 -0.00030 0.00819 -0.01717 -0.00898 1.22818 D16 -2.91850 0.00010 0.00479 -0.01503 -0.01023 -2.92874 D17 1.23716 -0.00030 0.00819 -0.01717 -0.00897 1.22819 D18 -2.99756 -0.00066 0.01081 -0.01880 -0.00799 -3.00555 D19 -0.87004 -0.00026 0.00741 -0.01665 -0.00924 -0.87928 D20 -1.97863 -0.00038 -0.02484 -0.05919 -0.08403 -2.06266 D21 1.14376 -0.00016 -0.02584 -0.04424 -0.07008 1.07368 D22 2.20598 -0.00031 -0.02590 -0.05859 -0.08449 2.12149 D23 -0.95481 -0.00010 -0.02691 -0.04364 -0.07055 -1.02536 D24 0.14342 -0.00015 -0.02538 -0.05777 -0.08316 0.06027 D25 -3.01737 0.00007 -0.02638 -0.04283 -0.06922 -3.08658 D26 3.12151 0.00033 -0.00225 0.01790 0.01565 3.13716 D27 -0.01205 0.00007 -0.00094 0.00420 0.00325 -0.00880 D28 -0.00003 0.00009 -0.00117 0.00225 0.00109 0.00106 D29 -3.13360 -0.00016 0.00013 -0.01144 -0.01131 3.13828 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.269995 0.001800 NO RMS Displacement 0.073307 0.001200 NO Predicted change in Energy=-1.016971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458995 1.384747 0.574897 2 6 0 -0.123756 1.079495 -0.659868 3 1 0 -0.239410 0.698079 1.376072 4 1 0 -0.330152 1.739348 -1.483410 5 1 0 0.367722 0.156369 -0.904183 6 6 0 -1.144781 2.660983 0.995959 7 6 0 -0.264388 3.485416 1.975424 8 1 0 -2.083365 2.422020 1.489543 9 1 0 -1.374755 3.261825 0.121393 10 1 0 -0.874808 4.270430 2.414527 11 1 0 0.079655 2.844341 2.781292 12 6 0 0.918538 4.102895 1.271310 13 6 0 2.179083 3.845600 1.545232 14 1 0 0.671042 4.799405 0.486943 15 1 0 2.984344 4.311602 1.008764 16 1 0 2.461964 3.158785 2.322722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315374 0.000000 3 H 1.077781 2.074586 0.000000 4 H 2.092599 1.075280 3.044522 0.000000 5 H 2.092857 1.073965 2.421079 1.824378 0.000000 6 C 1.508765 2.507062 2.194806 2.767725 3.488738 7 C 2.532224 3.571133 2.851157 3.875127 4.446824 8 H 2.133329 3.203500 2.526860 3.518274 4.107423 9 H 2.137219 2.633996 3.071811 2.446329 3.705657 10 H 3.447362 4.494224 3.774097 4.679416 5.429844 11 H 2.699766 3.872678 2.585127 4.424549 4.570656 12 C 3.125846 3.735876 3.597859 3.838497 4.539959 13 C 3.735880 4.221003 3.972985 4.461528 4.784463 14 H 3.597862 3.972985 4.294223 3.774736 4.856440 15 H 4.539968 4.784468 4.856445 4.879889 5.269918 16 H 3.838503 4.461528 3.774737 4.929235 4.879884 6 7 8 9 10 6 C 0.000000 7 C 1.553748 0.000000 8 H 1.087046 2.162307 0.000000 9 H 1.085710 2.172634 1.754775 0.000000 10 H 2.162299 1.087047 2.394331 2.554543 0.000000 11 H 2.172620 1.085711 2.554531 3.060174 1.754779 12 C 2.532234 1.508764 3.447374 2.699796 2.133332 13 C 3.571147 2.507059 4.494235 3.872709 3.203499 14 H 2.851168 2.194805 3.774113 2.585162 2.526865 15 H 4.446839 3.488735 5.429857 4.570690 4.107423 16 H 3.875140 2.767724 4.679426 4.424577 3.518271 11 12 13 14 15 11 H 0.000000 12 C 2.137225 0.000000 13 C 2.634001 1.315374 0.000000 14 H 3.071816 1.077781 2.074586 0.000000 15 H 3.705662 2.092856 1.073965 2.421078 0.000000 16 H 2.446335 2.092600 1.075280 3.044523 1.824378 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498201 -0.060255 -0.445106 2 6 0 2.100662 -1.033167 0.203501 3 1 0 1.513818 -0.043239 -1.522640 4 1 0 2.107528 -1.079797 1.277748 5 1 0 2.616853 -1.823759 -0.308273 6 6 0 0.750153 1.079055 0.202018 7 6 0 -0.750143 1.079050 -0.202018 8 1 0 1.192592 2.023441 -0.104660 9 1 0 0.835003 1.009506 1.282171 10 1 0 -1.192573 2.023445 0.104650 11 1 0 -0.834970 1.009496 -1.282173 12 6 0 -1.498203 -0.060250 0.445107 13 6 0 -2.100673 -1.033155 -0.203501 14 1 0 -1.513824 -0.043231 1.522641 15 1 0 -2.616875 -1.823739 0.308275 16 1 0 -2.107540 -1.079786 -1.277748 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5397360 2.2647498 1.8182324 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0890175391 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) = -231.691432950 A.U. after 11 cycles Convg = 0.3462D-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 -0.000446017 -0.000027243 0.000625081 2 6 -0.000508851 -0.000458419 -0.000931903 3 1 0.000314600 0.000250886 -0.000700838 4 1 0.000390930 -0.000079101 0.000576306 5 1 -0.000119087 0.000383068 0.000399098 6 6 0.000538953 -0.000176828 -0.000349580 7 6 0.000548125 -0.000208720 -0.000306501 8 1 0.000405309 -0.000194217 -0.000286083 9 1 -0.000504122 -0.000032956 0.000979636 10 1 0.000465184 -0.000111834 -0.000236567 11 1 -0.000950820 0.000548185 -0.000102841 12 6 -0.000647888 0.000411713 0.000033170 13 6 0.000796963 0.000357563 0.000758223 14 1 0.000557252 -0.000558227 0.000175715 15 1 -0.000546030 -0.000148671 0.000001535 16 1 -0.000294499 0.000044801 -0.000634450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979636 RMS 0.000471387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000882796 RMS 0.000350374 Search for a local minimum. Step number 12 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 10 11 12 DE= -1.36D-04 DEPred=-1.02D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 2.71D-01 DXNew= 1.6924D+00 8.1182D-01 Trust test= 1.34D+00 RLast= 2.71D-01 DXMaxT set to 1.01D+00 Eigenvalues --- 0.00128 0.00237 0.00870 0.01429 0.01939 Eigenvalues --- 0.03069 0.03069 0.03086 0.04031 0.04313 Eigenvalues --- 0.04418 0.05602 0.05738 0.08989 0.09083 Eigenvalues --- 0.12689 0.13054 0.15754 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16939 0.17613 0.21962 Eigenvalues --- 0.22000 0.23650 0.26060 0.28519 0.31335 Eigenvalues --- 0.31854 0.31854 0.32038 0.32932 0.33875 Eigenvalues --- 0.33875 0.33875 0.33900 0.34253 0.44136 Eigenvalues --- 0.60481 0.614921000.000001000.000001000.00000 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: 12 11 10 RFO step: Lambda=-2.57056766D-05. DIIS coeffs: 1.27994 -0.06604 -0.21390 Iteration 1 RMS(Cart)= 0.07388932 RMS(Int)= 0.00183945 Iteration 2 RMS(Cart)= 0.00262739 RMS(Int)= 0.00000938 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000912 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48570 -0.00007 -0.00060 0.00030 -0.00030 2.48539 R2 2.03671 -0.00062 0.00063 -0.00101 -0.00038 2.03634 R3 2.85115 -0.00022 0.00114 0.00067 0.00182 2.85297 R4 2.03199 -0.00056 0.00065 -0.00077 -0.00012 2.03186 R5 2.02950 -0.00047 0.00036 -0.00052 -0.00017 2.02933 R6 2.93616 -0.00006 -0.00187 -0.00223 -0.00409 2.93207 R7 2.05422 -0.00044 0.00049 -0.00001 0.00048 2.05470 R8 2.05169 -0.00070 0.00087 -0.00092 -0.00005 2.05164 R9 2.05422 -0.00044 0.00049 -0.00001 0.00048 2.05470 R10 2.05170 -0.00070 0.00087 -0.00092 -0.00005 2.05164 R11 2.85115 -0.00022 0.00114 0.00067 0.00181 2.85296 R12 2.48570 -0.00007 -0.00060 0.00030 -0.00030 2.48539 R13 2.03671 -0.00062 0.00063 -0.00101 -0.00037 2.03634 R14 2.02950 -0.00047 0.00036 -0.00052 -0.00017 2.02933 R15 2.03198 -0.00056 0.00065 -0.00077 -0.00012 2.03186 A1 2.09212 -0.00043 0.00117 -0.00186 -0.00070 2.09141 A2 2.18232 -0.00001 -0.00004 0.00038 0.00032 2.18265 A3 2.00873 0.00044 -0.00109 0.00150 0.00039 2.00913 A4 2.12660 -0.00001 0.00027 0.00053 0.00079 2.12739 A5 2.12899 -0.00029 0.00124 -0.00110 0.00014 2.12912 A6 2.02760 0.00029 -0.00151 0.00059 -0.00092 2.02667 A7 1.94680 0.00088 0.00220 0.00768 0.00989 1.95669 A8 1.91052 -0.00037 -0.00052 -0.00226 -0.00279 1.90773 A9 1.91728 0.00002 -0.00398 -0.00096 -0.00496 1.91232 A10 1.89615 -0.00016 -0.00009 -0.00187 -0.00195 1.89420 A11 1.91152 -0.00034 0.00084 -0.00026 0.00060 1.91212 A12 1.88023 -0.00006 0.00157 -0.00270 -0.00115 1.87908 A13 1.89614 -0.00016 -0.00009 -0.00186 -0.00195 1.89419 A14 1.91150 -0.00034 0.00083 -0.00025 0.00060 1.91210 A15 1.94682 0.00088 0.00221 0.00768 0.00989 1.95671 A16 1.88023 -0.00006 0.00157 -0.00270 -0.00115 1.87908 A17 1.91053 -0.00037 -0.00052 -0.00226 -0.00279 1.90773 A18 1.91729 0.00002 -0.00397 -0.00097 -0.00496 1.91233 A19 2.18232 -0.00001 -0.00004 0.00038 0.00033 2.18265 A20 2.00874 0.00044 -0.00109 0.00150 0.00039 2.00913 A21 2.09212 -0.00043 0.00116 -0.00186 -0.00071 2.09141 A22 2.12898 -0.00029 0.00124 -0.00109 0.00014 2.12912 A23 2.12660 -0.00001 0.00027 0.00053 0.00079 2.12739 A24 2.02760 0.00029 -0.00151 0.00059 -0.00092 2.02667 D1 3.13828 0.00035 -0.00307 0.00677 0.00370 -3.14120 D2 0.00106 -0.00008 -0.00060 -0.00019 -0.00079 0.00027 D3 -0.00880 0.00031 0.00018 0.01016 0.01034 0.00154 D4 3.13716 -0.00012 0.00264 0.00321 0.00585 -3.14017 D5 -2.06265 -0.00006 -0.04275 -0.02984 -0.07258 -2.13523 D6 2.12150 -0.00018 -0.04370 -0.03092 -0.07461 2.04689 D7 0.06029 0.00011 -0.04292 -0.02571 -0.06864 -0.00836 D8 1.07369 -0.00010 -0.03963 -0.02660 -0.06622 1.00746 D9 -1.02535 -0.00022 -0.04058 -0.02768 -0.06825 -1.09360 D10 -3.08657 0.00006 -0.03980 -0.02246 -0.06228 3.13434 D11 -2.92873 -0.00001 0.00085 -0.03278 -0.03192 -2.96065 D12 -0.87928 -0.00036 0.00315 -0.03724 -0.03409 -0.91338 D13 1.24699 0.00001 0.00017 -0.03355 -0.03337 1.21362 D14 -0.82127 -0.00002 0.00152 -0.03201 -0.03048 -0.85175 D15 1.22818 -0.00038 0.00382 -0.03647 -0.03265 1.19553 D16 -2.92874 -0.00001 0.00085 -0.03278 -0.03193 -2.96066 D17 1.22819 -0.00038 0.00383 -0.03647 -0.03265 1.19554 D18 -3.00555 -0.00074 0.00613 -0.04093 -0.03481 -3.04036 D19 -0.87928 -0.00036 0.00315 -0.03724 -0.03409 -0.91337 D20 -2.06266 -0.00006 -0.04276 -0.02985 -0.07260 -2.13525 D21 1.07368 -0.00010 -0.03963 -0.02660 -0.06623 1.00745 D22 2.12149 -0.00018 -0.04371 -0.03093 -0.07463 2.04686 D23 -1.02536 -0.00022 -0.04059 -0.02768 -0.06826 -1.09362 D24 0.06027 0.00011 -0.04293 -0.02571 -0.06866 -0.00839 D25 -3.08658 0.00006 -0.03981 -0.02246 -0.06229 3.13431 D26 3.13716 -0.00012 0.00264 0.00321 0.00585 -3.14017 D27 -0.00880 0.00031 0.00018 0.01017 0.01035 0.00155 D28 0.00106 -0.00008 -0.00060 -0.00019 -0.00079 0.00027 D29 3.13828 0.00036 -0.00306 0.00677 0.00370 -3.14120 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.270337 0.001800 NO RMS Displacement 0.073484 0.001200 NO Predicted change in Energy=-9.307038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443363 1.383311 0.550012 2 6 0 -0.194958 1.054265 -0.698912 3 1 0 -0.149494 0.720815 1.347461 4 1 0 -0.473209 1.690257 -1.519997 5 1 0 0.297231 0.135692 -0.958109 6 6 0 -1.130742 2.652720 0.992041 7 6 0 -0.252449 3.484521 1.963699 8 1 0 -2.060652 2.401122 1.496209 9 1 0 -1.379505 3.253276 0.122471 10 1 0 -0.862451 4.278968 2.386750 11 1 0 0.081199 2.854019 2.782144 12 6 0 0.944770 4.089567 1.270985 13 6 0 2.198095 3.889232 1.615703 14 1 0 0.714471 4.729651 0.435258 15 1 0 3.013496 4.346858 1.087582 16 1 0 2.465501 3.257069 2.443322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315214 0.000000 3 H 1.077583 2.073860 0.000000 4 H 2.092855 1.075216 3.044162 0.000000 5 H 2.092717 1.073877 2.420245 1.823724 0.000000 6 C 1.509727 2.508001 2.195775 2.769299 3.489645 7 C 2.539693 3.605405 2.833447 3.924825 4.478143 8 H 2.132334 3.180156 2.549133 3.481782 4.088455 9 H 2.134460 2.629348 3.070324 2.441741 3.701139 10 H 3.454572 4.512822 3.774769 4.702723 5.449742 11 H 2.724070 3.928501 2.581103 4.491116 4.628765 12 C 3.125786 3.793749 3.542846 3.944228 4.584899 13 C 3.793763 4.372777 3.952467 4.669471 4.932226 14 H 3.542844 3.952450 4.201109 3.804145 4.818716 15 H 4.584917 4.932231 4.818738 5.100402 5.412658 16 H 3.944247 4.669478 3.804169 5.176757 5.100405 6 7 8 9 10 6 C 0.000000 7 C 1.551584 0.000000 8 H 1.087299 2.159143 0.000000 9 H 1.085681 2.171141 1.754219 0.000000 10 H 2.159138 1.087300 2.398969 2.538966 0.000000 11 H 2.171126 1.085682 2.538950 3.060543 1.754221 12 C 2.539703 1.509724 3.454582 2.724101 2.132335 13 C 3.605423 2.507999 4.512834 3.928537 3.180150 14 H 2.833454 2.195772 3.774781 2.581135 2.549141 15 H 4.478163 3.489642 5.449756 4.628803 4.088449 16 H 3.924847 2.769301 4.702737 4.491151 3.481774 11 12 13 14 15 11 H 0.000000 12 C 2.134464 0.000000 13 C 2.629354 1.315214 0.000000 14 H 3.070326 1.077583 2.073860 0.000000 15 H 3.701145 2.092716 1.073877 2.420242 0.000000 16 H 2.441752 2.092857 1.075216 3.044163 1.823724 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494484 -0.083704 0.457337 2 6 0 -2.177725 -0.999275 -0.194351 3 1 0 -1.436420 -0.122459 1.532657 4 1 0 -2.257294 -0.992663 -1.266599 5 1 0 -2.688189 -1.796482 0.312696 6 6 0 -0.753817 1.065292 -0.183364 7 6 0 0.753805 1.065286 0.183361 8 1 0 -1.190228 2.004137 0.148801 9 1 0 -0.865441 1.013534 -1.262051 10 1 0 1.190212 2.004138 -0.148793 11 1 0 0.865406 1.013526 1.262050 12 6 0 1.494481 -0.083702 -0.457337 13 6 0 2.177741 -0.999258 0.194353 14 1 0 1.436415 -0.122462 -1.532655 15 1 0 2.688218 -1.796457 -0.312696 16 1 0 2.257317 -0.992643 1.266600 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7299346 2.1729633 1.7764423 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 218.4448480569 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) = -231.691528726 A.U. after 13 cycles Convg = 0.2127D-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 0.000055872 0.000431748 0.001662653 2 6 -0.000042225 -0.000184371 -0.001200618 3 1 0.000140623 0.000084984 -0.000603371 4 1 0.000212759 -0.000025633 0.000493258 5 1 -0.000176225 0.000275509 0.000459463 6 6 0.000344799 -0.000257964 -0.001424506 7 6 0.001389992 -0.000356526 0.000378881 8 1 0.000430949 -0.000071788 -0.000219590 9 1 -0.000693428 0.000242851 0.000993317 10 1 0.000361964 -0.000207093 -0.000256869 11 1 -0.001157927 0.000411938 0.000122340 12 6 -0.001531474 0.000088625 -0.000774279 13 6 0.001045140 -0.000168785 0.000596050 14 1 0.000496923 -0.000309724 0.000219348 15 1 -0.000563633 -0.000014857 -0.000013898 16 1 -0.000314111 0.000061086 -0.000432181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001662653 RMS 0.000625916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000984483 RMS 0.000377051 Search for a local minimum. Step number 13 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 11 12 13 DE= -9.58D-05 DEPred=-9.31D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 2.59D-01 DXNew= 1.6924D+00 7.7831D-01 Trust test= 1.03D+00 RLast= 2.59D-01 DXMaxT set to 1.01D+00 Eigenvalues --- 0.00116 0.00237 0.00794 0.01428 0.01941 Eigenvalues --- 0.03069 0.03069 0.03090 0.04018 0.04254 Eigenvalues --- 0.04314 0.05585 0.05728 0.09128 0.09177 Eigenvalues --- 0.12750 0.13248 0.15916 0.16000 0.16000 Eigenvalues --- 0.16000 0.16139 0.16613 0.21219 0.21972 Eigenvalues --- 0.22000 0.24661 0.26147 0.28519 0.31854 Eigenvalues --- 0.31854 0.31958 0.32273 0.33185 0.33875 Eigenvalues --- 0.33875 0.33875 0.33909 0.34716 0.44121 Eigenvalues --- 0.60481 0.614581000.000001000.000001000.00000 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: 13 12 11 10 RFO step: Lambda=-2.08260665D-05. DIIS coeffs: 1.69906 -0.69298 -0.50379 0.49772 Iteration 1 RMS(Cart)= 0.03561409 RMS(Int)= 0.00052609 Iteration 2 RMS(Cart)= 0.00070897 RMS(Int)= 0.00001882 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001882 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48539 0.00022 0.00169 -0.00117 0.00053 2.48592 R2 2.03634 -0.00046 -0.00140 0.00038 -0.00102 2.03532 R3 2.85297 -0.00064 -0.00013 -0.00186 -0.00199 2.85098 R4 2.03186 -0.00045 -0.00152 0.00049 -0.00102 2.03084 R5 2.02933 -0.00043 -0.00054 -0.00031 -0.00085 2.02849 R6 2.93207 -0.00052 -0.00259 0.00019 -0.00240 2.92967 R7 2.05470 -0.00045 0.00014 -0.00076 -0.00062 2.05408 R8 2.05164 -0.00050 -0.00148 0.00069 -0.00080 2.05084 R9 2.05470 -0.00045 0.00014 -0.00076 -0.00062 2.05408 R10 2.05164 -0.00050 -0.00148 0.00069 -0.00080 2.05085 R11 2.85296 -0.00064 -0.00013 -0.00186 -0.00199 2.85097 R12 2.48539 0.00022 0.00169 -0.00117 0.00053 2.48592 R13 2.03634 -0.00046 -0.00140 0.00038 -0.00102 2.03532 R14 2.02933 -0.00043 -0.00054 -0.00031 -0.00085 2.02849 R15 2.03186 -0.00045 -0.00152 0.00049 -0.00102 2.03084 A1 2.09141 -0.00026 -0.00300 0.00074 -0.00227 2.08914 A2 2.18265 -0.00029 -0.00009 -0.00076 -0.00087 2.18178 A3 2.00913 0.00056 0.00312 0.00003 0.00314 2.01226 A4 2.12739 -0.00005 0.00044 -0.00046 -0.00003 2.12736 A5 2.12912 -0.00035 -0.00195 -0.00053 -0.00249 2.12663 A6 2.02667 0.00040 0.00153 0.00100 0.00252 2.02919 A7 1.95669 -0.00098 0.00302 -0.00243 0.00057 1.95726 A8 1.90773 0.00023 -0.00113 -0.00070 -0.00181 1.90592 A9 1.91232 0.00078 0.00410 0.00179 0.00589 1.91821 A10 1.89420 0.00033 -0.00134 -0.00106 -0.00240 1.89181 A11 1.91212 -0.00001 -0.00083 0.00176 0.00087 1.91299 A12 1.87908 -0.00034 -0.00417 0.00072 -0.00341 1.87567 A13 1.89419 0.00033 -0.00134 -0.00106 -0.00239 1.89180 A14 1.91210 -0.00001 -0.00081 0.00176 0.00089 1.91299 A15 1.95671 -0.00098 0.00301 -0.00243 0.00055 1.95726 A16 1.87908 -0.00034 -0.00417 0.00072 -0.00341 1.87567 A17 1.90773 0.00023 -0.00113 -0.00070 -0.00181 1.90592 A18 1.91233 0.00078 0.00409 0.00179 0.00588 1.91821 A19 2.18265 -0.00029 -0.00009 -0.00076 -0.00087 2.18178 A20 2.00913 0.00056 0.00312 0.00003 0.00314 2.01226 A21 2.09141 -0.00026 -0.00300 0.00074 -0.00227 2.08914 A22 2.12912 -0.00035 -0.00195 -0.00053 -0.00249 2.12663 A23 2.12739 -0.00005 0.00044 -0.00046 -0.00003 2.12736 A24 2.02667 0.00040 0.00153 0.00100 0.00252 2.02919 D1 -3.14120 0.00020 0.00229 -0.00124 0.00106 -3.14014 D2 0.00027 0.00003 0.00156 -0.00062 0.00095 0.00122 D3 0.00154 0.00015 0.00896 -0.00609 0.00285 0.00439 D4 -3.14017 -0.00002 0.00823 -0.00548 0.00274 -3.13744 D5 -2.13523 0.00007 -0.00648 -0.01511 -0.02162 -2.15685 D6 2.04689 0.00014 -0.00599 -0.01174 -0.01776 2.02913 D7 -0.00836 -0.00005 -0.00276 -0.01325 -0.01599 -0.02435 D8 1.00746 0.00002 -0.00014 -0.01976 -0.01991 0.98756 D9 -1.09360 0.00008 0.00035 -0.01639 -0.01604 -1.10964 D10 3.13434 -0.00010 0.00358 -0.01790 -0.01427 3.12007 D11 -2.96065 -0.00008 -0.03102 -0.01508 -0.04611 -3.00676 D12 -0.91338 -0.00030 -0.03724 -0.01383 -0.05107 -0.96444 D13 1.21362 0.00004 -0.03063 -0.01195 -0.04258 1.17104 D14 -0.85175 -0.00018 -0.03141 -0.01821 -0.04962 -0.90137 D15 1.19553 -0.00041 -0.03763 -0.01696 -0.05458 1.14095 D16 -2.96066 -0.00007 -0.03102 -0.01508 -0.04610 -3.00676 D17 1.19554 -0.00041 -0.03764 -0.01696 -0.05459 1.14095 D18 -3.04036 -0.00063 -0.04386 -0.01571 -0.05956 -3.09992 D19 -0.91337 -0.00030 -0.03725 -0.01383 -0.05107 -0.96444 D20 -2.13525 0.00007 -0.00650 -0.01507 -0.02161 -2.15686 D21 1.00745 0.00002 -0.00015 -0.01974 -0.01990 0.98755 D22 2.04686 0.00014 -0.00601 -0.01171 -0.01774 2.02912 D23 -1.09362 0.00008 0.00034 -0.01637 -0.01603 -1.10965 D24 -0.00839 -0.00005 -0.00277 -0.01322 -0.01596 -0.02435 D25 3.13431 -0.00010 0.00358 -0.01788 -0.01426 3.12006 D26 -3.14017 -0.00002 0.00823 -0.00549 0.00273 -3.13744 D27 0.00155 0.00015 0.00896 -0.00610 0.00284 0.00439 D28 0.00027 0.00003 0.00156 -0.00062 0.00096 0.00122 D29 -3.14120 0.00020 0.00228 -0.00123 0.00107 -3.14013 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.111365 0.001800 NO RMS Displacement 0.035556 0.001200 NO Predicted change in Energy=-1.000440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426428 1.392000 0.541210 2 6 0 -0.211673 1.061259 -0.713785 3 1 0 -0.090562 0.739902 1.329871 4 1 0 -0.530369 1.686016 -1.528055 5 1 0 0.292066 0.152009 -0.981666 6 6 0 -1.129583 2.646371 0.997517 7 6 0 -0.253479 3.490824 1.958150 8 1 0 -2.044472 2.374297 1.517577 9 1 0 -1.409726 3.246488 0.137768 10 1 0 -0.861460 4.299741 2.355039 11 1 0 0.061599 2.878387 2.796862 12 6 0 0.953619 4.071791 1.264264 13 6 0 2.201051 3.887085 1.638855 14 1 0 0.740000 4.680789 0.401993 15 1 0 3.023050 4.328985 1.108487 16 1 0 2.454305 3.285401 2.492531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315493 0.000000 3 H 1.077043 2.072309 0.000000 4 H 2.092632 1.074674 3.042417 0.000000 5 H 2.091163 1.073428 2.415621 1.824313 0.000000 6 C 1.508672 2.506730 2.196508 2.767644 3.487132 7 C 2.538246 3.611616 2.826455 3.935432 4.481944 8 H 2.129851 3.172097 2.554260 3.470175 4.079729 9 H 2.137468 2.633572 3.073154 2.446080 3.704731 10 H 3.454589 4.508621 3.783874 4.692504 5.446825 11 H 2.745083 3.962483 2.597756 4.525161 4.665140 12 C 3.099777 3.786012 3.492292 3.961211 4.565802 13 C 3.786017 4.397891 3.905346 4.725958 4.945923 14 H 3.492287 3.905334 4.132963 3.782537 4.756575 15 H 4.565806 4.945921 4.756586 5.153972 5.410559 16 H 3.961218 4.725961 3.782551 5.256560 5.153976 6 7 8 9 10 6 C 0.000000 7 C 1.550314 0.000000 8 H 1.086972 2.156013 0.000000 9 H 1.085260 2.170346 1.751426 0.000000 10 H 2.156012 1.086972 2.410019 2.515199 0.000000 11 H 2.170343 1.085261 2.515196 3.061222 1.751426 12 C 2.538249 1.508671 3.454592 2.745090 2.129851 13 C 3.611621 2.506729 4.508625 3.962492 3.172094 14 H 2.826455 2.196507 3.783876 2.597760 2.554263 15 H 4.481949 3.487131 5.446828 4.665148 4.079727 16 H 3.935439 2.767645 4.692509 4.525170 3.470172 11 12 13 14 15 11 H 0.000000 12 C 2.137469 0.000000 13 C 2.633573 1.315493 0.000000 14 H 3.073155 1.077043 2.072309 0.000000 15 H 3.704732 2.091162 1.073428 2.415620 0.000000 16 H 2.446083 2.092632 1.074674 3.042417 1.824313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479031 -0.097811 0.463275 2 6 0 -2.190531 -0.989272 -0.192155 3 1 0 -1.385053 -0.172340 1.533618 4 1 0 -2.306679 -0.949374 -1.259789 5 1 0 -2.687475 -1.797541 0.309836 6 6 0 -0.756805 1.066823 -0.167683 7 6 0 0.756801 1.066821 0.167681 8 1 0 -1.188838 1.995279 0.196769 9 1 0 -0.891243 1.045522 -1.244373 10 1 0 1.188833 1.995279 -0.196770 11 1 0 0.891234 1.045522 1.244372 12 6 0 1.479030 -0.097811 -0.463274 13 6 0 2.190536 -0.989266 0.192156 14 1 0 1.385046 -0.172347 -1.533617 15 1 0 2.687481 -1.797536 -0.309835 16 1 0 2.306687 -0.949366 1.259790 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7639446 2.1685134 1.7753094 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 218.5308368743 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) = -231.691631661 A.U. after 10 cycles Convg = 0.4595D-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 0.000141793 0.000250884 0.000289633 2 6 -0.000070871 -0.000175579 -0.000328967 3 1 0.000052467 0.000125273 -0.000086325 4 1 0.000129227 0.000070687 0.000103177 5 1 -0.000007049 0.000084871 0.000064323 6 6 -0.000201423 -0.000396485 -0.000391251 7 6 0.000434050 0.000314060 0.000251158 8 1 0.000031856 -0.000065040 0.000008297 9 1 -0.000090707 0.000045752 0.000350687 10 1 0.000035395 0.000041443 -0.000048557 11 1 -0.000336813 0.000105400 -0.000093122 12 6 -0.000304551 -0.000193823 -0.000192141 13 6 0.000325307 0.000085719 0.000175595 14 1 0.000028579 -0.000153692 0.000037641 15 1 -0.000094727 -0.000048899 -0.000002924 16 1 -0.000072534 -0.000090575 -0.000137224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434050 RMS 0.000190369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000578291 RMS 0.000159990 Search for a local minimum. Step number 14 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 12 13 14 DE= -1.03D-04 DEPred=-1.00D-05 R= 1.03D+01 SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.6924D+00 4.9535D-01 Trust test= 1.03D+01 RLast= 1.65D-01 DXMaxT set to 1.01D+00 Eigenvalues --- 0.00130 0.00237 0.00347 0.01424 0.01941 Eigenvalues --- 0.03069 0.03069 0.03072 0.03800 0.04240 Eigenvalues --- 0.04676 0.05585 0.05845 0.08944 0.09184 Eigenvalues --- 0.12759 0.12952 0.15598 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16524 0.21139 0.21965 Eigenvalues --- 0.22000 0.23431 0.26367 0.28519 0.31853 Eigenvalues --- 0.31854 0.31877 0.31963 0.33016 0.33875 Eigenvalues --- 0.33875 0.33875 0.33905 0.34370 0.41616 Eigenvalues --- 0.60481 0.614971000.000001000.000001000.00000 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: 14 13 12 11 10 RFO step: Lambda=-6.76248702D-06. DIIS coeffs: 1.30923 0.02206 -0.51382 -0.00445 0.18698 Iteration 1 RMS(Cart)= 0.02691164 RMS(Int)= 0.00028458 Iteration 2 RMS(Cart)= 0.00044245 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48592 0.00017 0.00063 -0.00010 0.00053 2.48645 R2 2.03532 -0.00012 -0.00096 0.00033 -0.00063 2.03468 R3 2.85098 -0.00019 -0.00090 -0.00017 -0.00106 2.84991 R4 2.03084 -0.00008 -0.00092 0.00027 -0.00065 2.03019 R5 2.02849 -0.00009 -0.00059 0.00019 -0.00040 2.02809 R6 2.92967 0.00003 -0.00085 0.00055 -0.00030 2.92937 R7 2.05408 -0.00001 -0.00037 0.00044 0.00007 2.05415 R8 2.05084 -0.00023 -0.00097 0.00011 -0.00086 2.04999 R9 2.05408 -0.00001 -0.00037 0.00044 0.00007 2.05415 R10 2.05085 -0.00023 -0.00097 0.00011 -0.00086 2.04999 R11 2.85097 -0.00019 -0.00089 -0.00017 -0.00106 2.84992 R12 2.48592 0.00017 0.00063 -0.00010 0.00053 2.48645 R13 2.03532 -0.00012 -0.00096 0.00033 -0.00063 2.03468 R14 2.02849 -0.00009 -0.00059 0.00019 -0.00040 2.02809 R15 2.03084 -0.00008 -0.00092 0.00027 -0.00065 2.03019 A1 2.08914 0.00002 -0.00194 0.00102 -0.00091 2.08823 A2 2.18178 -0.00004 -0.00016 0.00039 0.00023 2.18201 A3 2.01226 0.00002 0.00209 -0.00141 0.00068 2.01294 A4 2.12736 -0.00006 0.00007 -0.00044 -0.00038 2.12698 A5 2.12663 -0.00001 -0.00173 0.00088 -0.00085 2.12579 A6 2.02919 0.00007 0.00167 -0.00044 0.00122 2.03041 A7 1.95726 -0.00058 0.00164 -0.00216 -0.00053 1.95672 A8 1.90592 0.00024 -0.00107 0.00215 0.00110 1.90702 A9 1.91821 0.00023 0.00349 -0.00183 0.00166 1.91987 A10 1.89181 0.00021 -0.00133 0.00117 -0.00015 1.89165 A11 1.91299 0.00001 -0.00020 -0.00092 -0.00116 1.91183 A12 1.87567 -0.00010 -0.00278 0.00182 -0.00096 1.87471 A13 1.89180 0.00021 -0.00132 0.00117 -0.00015 1.89165 A14 1.91299 0.00001 -0.00019 -0.00093 -0.00115 1.91183 A15 1.95726 -0.00058 0.00163 -0.00216 -0.00054 1.95672 A16 1.87567 -0.00010 -0.00278 0.00182 -0.00096 1.87471 A17 1.90592 0.00024 -0.00107 0.00215 0.00110 1.90702 A18 1.91821 0.00023 0.00349 -0.00182 0.00166 1.91987 A19 2.18178 -0.00004 -0.00016 0.00039 0.00023 2.18201 A20 2.01226 0.00002 0.00208 -0.00141 0.00068 2.01294 A21 2.08914 0.00002 -0.00194 0.00102 -0.00091 2.08823 A22 2.12663 -0.00001 -0.00173 0.00088 -0.00085 2.12579 A23 2.12736 -0.00006 0.00006 -0.00044 -0.00038 2.12698 A24 2.02919 0.00007 0.00167 -0.00044 0.00122 2.03041 D1 -3.14014 0.00016 0.00353 0.00001 0.00355 -3.13659 D2 0.00122 0.00000 0.00063 0.00026 0.00089 0.00211 D3 0.00439 0.00010 0.00435 -0.00230 0.00204 0.00643 D4 -3.13744 -0.00006 0.00145 -0.00206 -0.00062 -3.13806 D5 -2.15685 0.00015 0.00142 -0.00763 -0.00623 -2.16309 D6 2.02913 0.00009 0.00274 -0.00917 -0.00644 2.02269 D7 -0.02435 -0.00007 0.00466 -0.01158 -0.00690 -0.03125 D8 0.98756 0.00009 0.00219 -0.00986 -0.00768 0.97988 D9 -1.10964 0.00002 0.00352 -0.01140 -0.00789 -1.11753 D10 3.12007 -0.00013 0.00544 -0.01381 -0.00835 3.11172 D11 -3.00676 -0.00018 -0.02621 -0.01419 -0.04041 -3.04716 D12 -0.96444 -0.00017 -0.03042 -0.01186 -0.04228 -1.00672 D13 1.17104 -0.00026 -0.02503 -0.01631 -0.04134 1.12970 D14 -0.90137 -0.00009 -0.02739 -0.01207 -0.03947 -0.94084 D15 1.14095 -0.00009 -0.03160 -0.00974 -0.04134 1.09961 D16 -3.00676 -0.00018 -0.02621 -0.01419 -0.04040 -3.04716 D17 1.14095 -0.00009 -0.03160 -0.00974 -0.04135 1.09960 D18 -3.09992 -0.00008 -0.03581 -0.00741 -0.04321 3.14005 D19 -0.96444 -0.00017 -0.03042 -0.01186 -0.04228 -1.00672 D20 -2.15686 0.00015 0.00142 -0.00763 -0.00623 -2.16309 D21 0.98755 0.00009 0.00219 -0.00985 -0.00767 0.97988 D22 2.02912 0.00009 0.00275 -0.00917 -0.00643 2.02269 D23 -1.10965 0.00002 0.00352 -0.01139 -0.00787 -1.11753 D24 -0.02435 -0.00007 0.00468 -0.01158 -0.00689 -0.03125 D25 3.12006 -0.00013 0.00545 -0.01380 -0.00833 3.11172 D26 -3.13744 -0.00006 0.00145 -0.00206 -0.00061 -3.13805 D27 0.00439 0.00010 0.00435 -0.00231 0.00204 0.00643 D28 0.00122 0.00000 0.00063 0.00025 0.00089 0.00211 D29 -3.14013 0.00016 0.00353 0.00000 0.00354 -3.13659 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.082970 0.001800 NO RMS Displacement 0.026894 0.001200 NO Predicted change in Energy=-3.256161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412874 1.401095 0.536922 2 6 0 -0.215751 1.072892 -0.721922 3 1 0 -0.046657 0.757661 1.318701 4 1 0 -0.561690 1.690589 -1.529984 5 1 0 0.302054 0.174190 -0.997624 6 6 0 -1.132724 2.640667 1.005613 7 6 0 -0.258419 3.499376 1.954922 8 1 0 -2.035044 2.351553 1.538362 9 1 0 -1.436657 3.238085 0.152663 10 1 0 -0.864260 4.320149 2.330259 11 1 0 0.044223 2.902417 2.808652 12 6 0 0.957455 4.056565 1.258081 13 6 0 2.200716 3.877002 1.649646 14 1 0 0.755777 4.641998 0.377232 15 1 0 3.028903 4.301216 1.114906 16 1 0 2.442886 3.295887 2.520190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315775 0.000000 3 H 1.076708 2.071740 0.000000 4 H 2.092381 1.074331 3.041484 0.000000 5 H 2.090753 1.073218 2.414000 1.824534 0.000000 6 C 1.508110 2.506618 2.196197 2.767306 3.486409 7 C 2.537196 3.613190 2.822521 3.938053 4.482021 8 H 2.130185 3.170755 2.557817 3.467333 4.078499 9 H 2.137831 2.635066 3.073150 2.447778 3.705904 10 H 3.455529 4.503449 3.792499 4.680557 5.442799 11 H 2.761098 3.984934 2.613081 4.545264 4.690142 12 C 3.073986 3.768173 3.448867 3.959666 4.537685 13 C 3.768172 4.396212 3.858821 4.745666 4.931914 14 H 3.448869 3.858824 4.076560 3.752867 4.696531 15 H 4.537686 4.931915 4.696529 5.167512 5.378739 16 H 3.959665 4.745666 3.752864 5.292294 5.167511 6 7 8 9 10 6 C 0.000000 7 C 1.550154 0.000000 8 H 1.087009 2.155786 0.000000 9 H 1.084807 2.169022 1.750476 0.000000 10 H 2.155787 1.087009 2.423469 2.498084 0.000000 11 H 2.169025 1.084807 2.498087 3.059405 1.750476 12 C 2.537194 1.508110 3.455527 2.761093 2.130185 13 C 3.613188 2.506619 4.503447 3.984929 3.170756 14 H 2.822520 2.196198 3.792498 2.613077 2.557815 15 H 4.482020 3.486410 5.442798 4.690137 4.078499 16 H 3.938051 2.767306 4.680556 4.545259 3.467334 11 12 13 14 15 11 H 0.000000 12 C 2.137830 0.000000 13 C 2.635065 1.315775 0.000000 14 H 3.073150 1.076708 2.071740 0.000000 15 H 3.705904 2.090753 1.073218 2.414000 0.000000 16 H 2.447777 2.092381 1.074331 3.041484 1.824534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464273 -0.107764 -0.467175 2 6 0 2.189755 -0.985930 0.191434 3 1 0 1.343967 -0.208079 -1.532428 4 1 0 2.329757 -0.922665 1.254723 5 1 0 2.672101 -1.806547 -0.304276 6 6 0 0.759726 1.072398 0.153491 7 6 0 -0.759728 1.072399 -0.153491 8 1 0 1.188348 1.991886 -0.236912 9 1 0 0.912911 1.073186 1.227427 10 1 0 -1.188350 1.991886 0.236914 11 1 0 -0.912916 1.073188 -1.227427 12 6 0 -1.464273 -0.107765 0.467175 13 6 0 -2.189753 -0.985932 -0.191433 14 1 0 -1.343969 -0.208078 1.532428 15 1 0 -2.672101 -1.806548 0.304276 16 1 0 -2.329755 -0.922666 -1.254723 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7547842 2.1800770 1.7806613 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 218.6830083257 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) = -231.691664519 A.U. after 13 cycles Convg = 0.2168D-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 0.000166974 -0.000083125 -0.000213956 2 6 -0.000016504 0.000052043 0.000325510 3 1 0.000002461 -0.000008676 0.000144247 4 1 -0.000052465 0.000081142 -0.000156718 5 1 0.000027553 -0.000016771 -0.000080385 6 6 -0.000313165 -0.000057831 -0.000151664 7 6 0.000043163 0.000153410 0.000314367 8 1 0.000040519 -0.000039621 0.000035868 9 1 -0.000008896 0.000031767 -0.000133198 10 1 0.000003586 0.000023942 -0.000062626 11 1 0.000089570 -0.000060561 0.000084459 12 6 0.000270166 -0.000070676 -0.000049004 13 6 -0.000294069 0.000057532 -0.000138289 14 1 -0.000111872 0.000047095 -0.000078442 15 1 0.000082592 -0.000022156 0.000013972 16 1 0.000070386 -0.000087513 0.000145859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325510 RMS 0.000128992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000250372 RMS 0.000089433 Search for a local minimum. Step number 15 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 12 13 14 15 DE= -3.29D-05 DEPred=-3.26D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.6924D+00 3.8056D-01 Trust test= 1.01D+00 RLast= 1.27D-01 DXMaxT set to 1.01D+00 Eigenvalues --- 0.00129 0.00237 0.00327 0.01423 0.01936 Eigenvalues --- 0.03069 0.03069 0.03102 0.03846 0.04241 Eigenvalues --- 0.04688 0.05587 0.05851 0.08967 0.09177 Eigenvalues --- 0.12757 0.12942 0.15572 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16595 0.19763 0.21962 Eigenvalues --- 0.22000 0.23267 0.26334 0.28519 0.31853 Eigenvalues --- 0.31854 0.31864 0.32165 0.32984 0.33875 Eigenvalues --- 0.33875 0.33875 0.33913 0.34294 0.42836 Eigenvalues --- 0.60481 0.615981000.000001000.000001000.00000 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: 15 14 13 12 11 RFO step: Lambda=-1.14377399D-06. DIIS coeffs: 1.24873 -0.30580 0.00724 0.07762 -0.02780 Iteration 1 RMS(Cart)= 0.00635015 RMS(Int)= 0.00001556 Iteration 2 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48645 -0.00012 0.00014 -0.00034 -0.00020 2.48625 R2 2.03468 0.00011 -0.00007 0.00026 0.00020 2.03488 R3 2.84991 0.00004 -0.00019 0.00028 0.00010 2.85001 R4 2.03019 0.00018 -0.00009 0.00047 0.00038 2.03057 R5 2.02809 0.00005 -0.00002 0.00006 0.00003 2.02812 R6 2.92937 0.00025 0.00009 0.00076 0.00085 2.93022 R7 2.05415 -0.00001 0.00007 -0.00024 -0.00018 2.05397 R8 2.04999 0.00012 -0.00014 0.00041 0.00027 2.05026 R9 2.05415 -0.00001 0.00007 -0.00024 -0.00018 2.05397 R10 2.04999 0.00012 -0.00014 0.00041 0.00027 2.05026 R11 2.84992 0.00003 -0.00019 0.00028 0.00010 2.85001 R12 2.48645 -0.00012 0.00014 -0.00034 -0.00020 2.48625 R13 2.03468 0.00011 -0.00007 0.00026 0.00020 2.03488 R14 2.02809 0.00005 -0.00002 0.00006 0.00003 2.02812 R15 2.03019 0.00018 -0.00009 0.00047 0.00038 2.03057 A1 2.08823 0.00016 -0.00005 0.00074 0.00069 2.08892 A2 2.18201 -0.00014 0.00007 -0.00062 -0.00055 2.18146 A3 2.01294 -0.00002 -0.00002 -0.00012 -0.00014 2.01281 A4 2.12698 -0.00001 -0.00011 0.00006 -0.00005 2.12693 A5 2.12579 0.00007 -0.00004 0.00037 0.00033 2.12612 A6 2.03041 -0.00007 0.00015 -0.00043 -0.00028 2.03013 A7 1.95672 -0.00025 -0.00060 -0.00053 -0.00113 1.95559 A8 1.90702 0.00009 0.00050 -0.00022 0.00027 1.90729 A9 1.91987 0.00001 0.00025 -0.00042 -0.00017 1.91970 A10 1.89165 0.00006 0.00019 -0.00005 0.00014 1.89179 A11 1.91183 0.00010 -0.00034 0.00086 0.00053 1.91236 A12 1.87471 -0.00001 0.00003 0.00040 0.00043 1.87514 A13 1.89165 0.00006 0.00019 -0.00005 0.00014 1.89179 A14 1.91183 0.00010 -0.00034 0.00086 0.00053 1.91236 A15 1.95672 -0.00025 -0.00061 -0.00052 -0.00113 1.95559 A16 1.87471 0.00000 0.00003 0.00040 0.00043 1.87514 A17 1.90702 0.00009 0.00050 -0.00023 0.00027 1.90729 A18 1.91987 0.00001 0.00025 -0.00042 -0.00017 1.91970 A19 2.18201 -0.00014 0.00007 -0.00062 -0.00055 2.18146 A20 2.01294 -0.00002 -0.00002 -0.00012 -0.00014 2.01281 A21 2.08823 0.00016 -0.00005 0.00074 0.00069 2.08892 A22 2.12579 0.00007 -0.00004 0.00037 0.00033 2.12612 A23 2.12698 -0.00001 -0.00011 0.00006 -0.00005 2.12693 A24 2.03041 -0.00007 0.00015 -0.00043 -0.00028 2.03013 D1 -3.13659 0.00000 0.00032 -0.00039 -0.00007 -3.13666 D2 0.00211 -0.00001 0.00024 -0.00053 -0.00030 0.00181 D3 0.00643 -0.00001 -0.00008 -0.00048 -0.00056 0.00588 D4 -3.13806 -0.00002 -0.00017 -0.00061 -0.00078 -3.13884 D5 -2.16309 0.00002 0.00097 -0.00215 -0.00118 -2.16427 D6 2.02269 0.00004 0.00078 -0.00160 -0.00082 2.02187 D7 -0.03125 -0.00002 0.00031 -0.00171 -0.00140 -0.03265 D8 0.97988 0.00000 0.00058 -0.00223 -0.00165 0.97823 D9 -1.11753 0.00002 0.00039 -0.00168 -0.00128 -1.11881 D10 3.11172 -0.00003 -0.00008 -0.00179 -0.00187 3.10985 D11 -3.04716 -0.00008 -0.00611 -0.00313 -0.00924 -3.05641 D12 -1.00672 0.00000 -0.00616 -0.00220 -0.00836 -1.01508 D13 1.12970 -0.00008 -0.00648 -0.00249 -0.00897 1.12073 D14 -0.94084 -0.00008 -0.00574 -0.00378 -0.00952 -0.95036 D15 1.09961 0.00000 -0.00579 -0.00285 -0.00864 1.09097 D16 -3.04716 -0.00008 -0.00611 -0.00313 -0.00924 -3.05641 D17 1.09960 0.00000 -0.00579 -0.00284 -0.00863 1.09097 D18 3.14005 0.00008 -0.00584 -0.00191 -0.00775 3.13230 D19 -1.00672 0.00000 -0.00616 -0.00220 -0.00836 -1.01508 D20 -2.16309 0.00002 0.00097 -0.00215 -0.00118 -2.16427 D21 0.97988 0.00000 0.00058 -0.00224 -0.00166 0.97822 D22 2.02269 0.00004 0.00078 -0.00160 -0.00081 2.02188 D23 -1.11753 0.00002 0.00040 -0.00169 -0.00129 -1.11882 D24 -0.03125 -0.00002 0.00031 -0.00171 -0.00140 -0.03265 D25 3.11172 -0.00003 -0.00008 -0.00180 -0.00188 3.10985 D26 -3.13805 -0.00002 -0.00017 -0.00063 -0.00079 -3.13885 D27 0.00643 -0.00001 -0.00008 -0.00048 -0.00056 0.00587 D28 0.00211 -0.00001 0.00024 -0.00053 -0.00030 0.00181 D29 -3.13659 0.00000 0.00032 -0.00038 -0.00006 -3.13665 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.018639 0.001800 NO RMS Displacement 0.006349 0.001200 NO Predicted change in Energy=-1.991918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409468 1.403566 0.536543 2 6 0 -0.215504 1.076573 -0.722995 3 1 0 -0.036793 0.762553 1.317404 4 1 0 -0.568239 1.692483 -1.529748 5 1 0 0.306434 0.181007 -1.001162 6 6 0 -1.134037 2.639624 1.007402 7 6 0 -0.259826 3.501380 1.954771 8 1 0 -2.033379 2.346388 1.542738 9 1 0 -1.442796 3.235840 0.155165 10 1 0 -0.864781 4.324911 2.325195 11 1 0 0.041142 2.907911 2.811700 12 6 0 0.957766 4.052787 1.256224 13 6 0 2.199924 3.873516 1.651049 14 1 0 0.757912 4.632874 0.371303 15 1 0 3.030048 4.292448 1.115115 16 1 0 2.439535 3.297483 2.525915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315668 0.000000 3 H 1.076813 2.072142 0.000000 4 H 2.092425 1.074531 3.041953 0.000000 5 H 2.090862 1.073236 2.414902 1.824559 0.000000 6 C 1.508161 2.506213 2.196233 2.766646 3.486271 7 C 2.536648 3.612767 2.820843 3.938159 4.481413 8 H 2.130359 3.170275 2.558450 3.466178 4.078606 9 H 2.137860 2.634358 3.073238 2.446575 3.705253 10 H 3.455552 4.501635 3.793626 4.677413 5.441354 11 H 2.764496 3.989202 2.615637 4.549371 4.695136 12 C 3.066862 3.761877 3.437810 3.957444 4.528875 13 C 3.761875 4.392411 3.846079 4.747326 4.924851 14 H 3.437806 3.846077 4.062764 3.744138 4.680450 15 H 4.528869 4.924847 4.680449 5.167474 5.366624 16 H 3.957441 4.747325 3.744139 5.298220 5.167477 6 7 8 9 10 6 C 0.000000 7 C 1.550605 0.000000 8 H 1.086917 2.156216 0.000000 9 H 1.084949 2.169910 1.750792 0.000000 10 H 2.156216 1.086916 2.427429 2.495837 0.000000 11 H 2.169911 1.084949 2.495839 3.060520 1.750792 12 C 2.536648 1.508161 3.455552 2.764494 2.130358 13 C 3.612765 2.506213 4.501634 3.989199 3.170276 14 H 2.820840 2.196233 3.793624 2.615633 2.558450 15 H 4.481410 3.486271 5.441352 4.695132 4.078608 16 H 3.938157 2.766646 4.677412 4.549368 3.466180 11 12 13 14 15 11 H 0.000000 12 C 2.137860 0.000000 13 C 2.634358 1.315668 0.000000 14 H 3.073238 1.076813 2.072142 0.000000 15 H 3.705253 2.090862 1.073236 2.414902 0.000000 16 H 2.446575 2.092424 1.074531 3.041953 1.824559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460166 -0.109970 0.468320 2 6 0 -2.187879 -0.985537 -0.191073 3 1 0 -1.333460 -0.215335 1.532450 4 1 0 -2.333828 -0.916568 -1.253410 5 1 0 -2.666220 -1.809856 0.302408 6 6 0 -0.760542 1.074116 -0.150560 7 6 0 0.760544 1.074117 0.150560 8 1 0 -1.188580 1.991248 0.245724 9 1 0 -0.918518 1.078866 -1.223935 10 1 0 1.188581 1.991248 -0.245724 11 1 0 0.918521 1.078867 1.223935 12 6 0 1.460167 -0.109970 -0.468321 13 6 0 2.187877 -0.985539 0.191073 14 1 0 1.333457 -0.215336 -1.532449 15 1 0 2.666214 -1.809861 -0.302408 16 1 0 2.333825 -0.916571 1.253410 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7487914 2.1850915 1.7832132 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 218.7345706506 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) = -231.691666837 A.U. after 14 cycles Convg = 0.1845D-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 0.000052290 -0.000073213 -0.000059344 2 6 0.000004118 0.000023108 0.000078935 3 1 -0.000004683 0.000013710 0.000033340 4 1 -0.000005914 0.000011470 -0.000040997 5 1 0.000006061 -0.000024075 -0.000051162 6 6 -0.000106728 -0.000040653 -0.000008744 7 6 -0.000010154 0.000082291 0.000079317 8 1 -0.000027097 -0.000011272 0.000043051 9 1 0.000047746 0.000019687 -0.000004241 10 1 -0.000039041 0.000034518 -0.000003247 11 1 0.000010490 -0.000040344 -0.000030880 12 6 0.000100792 0.000018724 -0.000033147 13 6 -0.000073442 0.000001064 -0.000037322 14 1 -0.000035096 0.000000542 -0.000009247 15 1 0.000054936 0.000002750 0.000014536 16 1 0.000025723 -0.000018306 0.000029151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106728 RMS 0.000042500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077327 RMS 0.000027462 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -2.32D-06 DEPred=-1.99D-06 R= 1.16D+00 SS= 1.41D+00 RLast= 2.69D-02 DXNew= 1.6924D+00 8.0719D-02 Trust test= 1.16D+00 RLast= 2.69D-02 DXMaxT set to 1.01D+00 Eigenvalues --- 0.00128 0.00237 0.00309 0.01424 0.01931 Eigenvalues --- 0.03069 0.03069 0.03106 0.03854 0.04248 Eigenvalues --- 0.04626 0.05588 0.05609 0.09026 0.09167 Eigenvalues --- 0.12750 0.12943 0.15597 0.15879 0.16000 Eigenvalues --- 0.16000 0.16000 0.16313 0.19739 0.21962 Eigenvalues --- 0.22000 0.22841 0.25762 0.28519 0.31744 Eigenvalues --- 0.31854 0.31854 0.32437 0.33067 0.33875 Eigenvalues --- 0.33875 0.33875 0.33936 0.34577 0.40979 Eigenvalues --- 0.60481 0.617661000.000001000.000001000.00000 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: 16 15 14 13 12 RFO step: Lambda=-1.23059000D-07. DIIS coeffs: 1.07324 0.00177 -0.14670 0.06581 0.00587 Iteration 1 RMS(Cart)= 0.00133914 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48625 0.00001 -0.00001 -0.00002 -0.00003 2.48622 R2 2.03488 0.00001 0.00004 -0.00001 0.00004 2.03492 R3 2.85001 0.00008 0.00006 0.00025 0.00031 2.85032 R4 2.03057 0.00004 0.00005 0.00006 0.00011 2.03068 R5 2.02812 0.00004 0.00003 0.00005 0.00009 2.02821 R6 2.93022 0.00007 0.00024 0.00013 0.00036 2.93058 R7 2.05397 0.00005 0.00003 0.00003 0.00007 2.05404 R8 2.05026 0.00000 0.00001 -0.00002 0.00000 2.05025 R9 2.05397 0.00005 0.00003 0.00003 0.00007 2.05404 R10 2.05026 0.00000 0.00001 -0.00002 0.00000 2.05025 R11 2.85001 0.00008 0.00006 0.00025 0.00031 2.85032 R12 2.48625 0.00001 -0.00001 -0.00002 -0.00003 2.48622 R13 2.03488 0.00001 0.00004 -0.00001 0.00004 2.03492 R14 2.02812 0.00004 0.00003 0.00005 0.00009 2.02821 R15 2.03057 0.00004 0.00005 0.00006 0.00011 2.03068 A1 2.08892 0.00005 0.00015 0.00015 0.00030 2.08922 A2 2.18146 -0.00003 0.00004 -0.00022 -0.00018 2.18128 A3 2.01281 -0.00002 -0.00019 0.00007 -0.00012 2.01269 A4 2.12693 -0.00001 -0.00003 0.00000 -0.00004 2.12690 A5 2.12612 0.00005 0.00014 0.00018 0.00032 2.12643 A6 2.03013 -0.00004 -0.00010 -0.00017 -0.00028 2.02985 A7 1.95559 0.00001 -0.00022 0.00014 -0.00008 1.95551 A8 1.90729 0.00001 0.00025 -0.00004 0.00021 1.90750 A9 1.91970 0.00000 -0.00028 0.00018 -0.00010 1.91960 A10 1.89179 -0.00001 0.00018 -0.00017 0.00002 1.89181 A11 1.91236 -0.00003 -0.00011 -0.00029 -0.00040 1.91196 A12 1.87514 0.00002 0.00021 0.00017 0.00038 1.87553 A13 1.89179 -0.00001 0.00018 -0.00017 0.00002 1.89181 A14 1.91236 -0.00003 -0.00011 -0.00029 -0.00040 1.91196 A15 1.95559 0.00001 -0.00022 0.00014 -0.00008 1.95551 A16 1.87514 0.00002 0.00021 0.00017 0.00038 1.87553 A17 1.90729 0.00001 0.00025 -0.00004 0.00021 1.90750 A18 1.91970 0.00000 -0.00028 0.00018 -0.00010 1.91960 A19 2.18146 -0.00003 0.00004 -0.00022 -0.00018 2.18128 A20 2.01281 -0.00002 -0.00019 0.00007 -0.00012 2.01269 A21 2.08892 0.00005 0.00015 0.00015 0.00030 2.08922 A22 2.12612 0.00005 0.00014 0.00018 0.00032 2.12643 A23 2.12693 -0.00001 -0.00003 0.00000 -0.00004 2.12690 A24 2.03013 -0.00004 -0.00010 -0.00017 -0.00028 2.02985 D1 -3.13666 0.00000 0.00016 -0.00010 0.00006 -3.13660 D2 0.00181 0.00001 -0.00002 0.00025 0.00023 0.00204 D3 0.00588 0.00000 -0.00015 -0.00004 -0.00019 0.00568 D4 -3.13884 0.00000 -0.00033 0.00031 -0.00002 -3.13886 D5 -2.16427 0.00002 0.00142 0.00035 0.00177 -2.16250 D6 2.02187 0.00001 0.00117 0.00050 0.00166 2.02353 D7 -0.03265 -0.00002 0.00093 0.00020 0.00113 -0.03152 D8 0.97823 0.00002 0.00112 0.00041 0.00152 0.97975 D9 -1.11881 0.00001 0.00086 0.00055 0.00142 -1.11740 D10 3.10985 -0.00002 0.00063 0.00026 0.00089 3.11074 D11 -3.05641 -0.00001 -0.00022 -0.00027 -0.00048 -3.05689 D12 -1.01508 0.00000 0.00008 -0.00031 -0.00023 -1.01531 D13 1.12073 -0.00003 -0.00051 -0.00019 -0.00070 1.12003 D14 -0.95036 0.00000 0.00008 -0.00034 -0.00027 -0.95062 D15 1.09097 0.00001 0.00037 -0.00039 -0.00002 1.09095 D16 -3.05641 -0.00001 -0.00022 -0.00027 -0.00048 -3.05689 D17 1.09097 0.00001 0.00037 -0.00039 -0.00002 1.09095 D18 3.13230 0.00002 0.00066 -0.00044 0.00023 3.13253 D19 -1.01508 0.00000 0.00008 -0.00031 -0.00023 -1.01531 D20 -2.16427 0.00002 0.00142 0.00034 0.00177 -2.16250 D21 0.97822 0.00002 0.00112 0.00041 0.00153 0.97976 D22 2.02188 0.00001 0.00117 0.00049 0.00166 2.02353 D23 -1.11882 0.00001 0.00086 0.00056 0.00143 -1.11739 D24 -0.03265 -0.00002 0.00093 0.00020 0.00113 -0.03152 D25 3.10985 -0.00002 0.00062 0.00027 0.00090 3.11074 D26 -3.13885 0.00001 -0.00033 0.00033 -0.00001 -3.13885 D27 0.00587 0.00000 -0.00015 -0.00004 -0.00019 0.00568 D28 0.00181 0.00001 -0.00002 0.00025 0.00023 0.00204 D29 -3.13665 0.00000 0.00016 -0.00011 0.00005 -3.13660 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003915 0.001800 NO RMS Displacement 0.001339 0.001200 NO Predicted change in Energy=-1.855750D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409374 1.403489 0.537117 2 6 0 -0.214095 1.077414 -0.722440 3 1 0 -0.037430 0.762218 1.318140 4 1 0 -0.566168 1.693884 -1.529132 5 1 0 0.308125 0.182096 -1.001050 6 6 0 -1.134551 2.639418 1.007906 7 6 0 -0.260313 3.501938 1.954868 8 1 0 -2.033700 2.346048 1.543562 9 1 0 -1.443292 3.235476 0.155555 10 1 0 -0.865397 4.325581 2.324935 11 1 0 0.040828 2.908559 2.811796 12 6 0 0.957371 4.052967 1.255829 13 6 0 2.199563 3.872303 1.649862 14 1 0 0.757256 4.633668 0.371348 15 1 0 3.030025 4.290776 1.114002 16 1 0 2.439088 3.295508 2.524321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315652 0.000000 3 H 1.076832 2.072323 0.000000 4 H 2.092439 1.074590 3.042125 0.000000 5 H 2.091067 1.073281 2.415490 1.824490 0.000000 6 C 1.508325 2.506230 2.196314 2.766524 3.486495 7 C 2.536874 3.612261 2.821554 3.937114 4.481286 8 H 2.130678 3.170987 2.558208 3.467048 4.079447 9 H 2.137932 2.634204 3.073281 2.446226 3.705175 10 H 3.455846 4.501252 3.794301 4.676452 5.441305 11 H 2.764432 3.988596 2.616087 4.548355 4.694980 12 C 3.066638 3.760291 3.438391 3.955054 4.527545 13 C 3.760292 4.389187 3.845361 4.743499 4.921635 14 H 3.438395 3.845365 4.063995 3.742406 4.679924 15 H 4.527547 4.921639 4.679922 5.163585 5.363155 16 H 3.955054 4.743498 3.742402 5.294077 5.163582 6 7 8 9 10 6 C 0.000000 7 C 1.550797 0.000000 8 H 1.086951 2.156422 0.000000 9 H 1.084947 2.169786 1.751065 0.000000 10 H 2.156422 1.086951 2.427762 2.495697 0.000000 11 H 2.169786 1.084947 2.495697 3.060245 1.751065 12 C 2.536873 1.508325 3.455846 2.764431 2.130678 13 C 3.612261 2.506230 4.501252 3.988596 3.170988 14 H 2.821555 2.196314 3.794302 2.616089 2.558207 15 H 4.481287 3.486495 5.441305 4.694981 4.079446 16 H 3.937114 2.766524 4.676451 4.548355 3.467048 11 12 13 14 15 11 H 0.000000 12 C 2.137932 0.000000 13 C 2.634204 1.315652 0.000000 14 H 3.073281 1.076832 2.072323 0.000000 15 H 3.705175 2.091067 1.073281 2.415490 0.000000 16 H 2.446226 2.092439 1.074590 3.042125 1.824490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460001 -0.109821 -0.468471 2 6 0 2.186228 -0.986211 0.191435 3 1 0 1.334030 -0.214581 -1.532766 4 1 0 2.331162 -0.917593 1.253993 5 1 0 2.664572 -1.810908 -0.301510 6 6 0 0.760685 1.074693 0.150339 7 6 0 -0.760685 1.074693 -0.150339 8 1 0 1.188650 1.991787 -0.246207 9 1 0 0.918570 1.079327 1.223726 10 1 0 -1.188650 1.991787 0.246206 11 1 0 -0.918570 1.079327 -1.223726 12 6 0 -1.460001 -0.109821 0.468471 13 6 0 -2.186228 -0.986211 -0.191435 14 1 0 -1.334034 -0.214578 1.532767 15 1 0 -2.664575 -1.810906 0.301511 16 1 0 -2.331161 -0.917594 -1.253993 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7431538 2.1870810 1.7841001 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 218.7396987748 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) = -231.691667015 A.U. after 14 cycles Convg = 0.1832D-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 0.000001948 0.000009492 0.000011288 2 6 -0.000009843 0.000001733 -0.000000286 3 1 -0.000005024 0.000004330 0.000001519 4 1 0.000000871 -0.000002739 -0.000001300 5 1 0.000003437 0.000000719 -0.000006201 6 6 -0.000002432 -0.000002981 -0.000023928 7 6 0.000020066 -0.000003469 0.000013163 8 1 -0.000001831 -0.000000192 0.000005786 9 1 0.000002146 -0.000008157 -0.000005816 10 1 -0.000005165 0.000002688 -0.000001597 11 1 0.000009322 0.000004096 -0.000001071 12 6 -0.000013047 -0.000005135 -0.000004336 13 6 -0.000003989 0.000003353 0.000008767 14 1 -0.000005001 -0.000000975 0.000004407 15 1 0.000005878 -0.000004143 0.000000501 16 1 0.000002663 0.000001379 -0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023928 RMS 0.000006942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016825 RMS 0.000005485 Search for a local minimum. Step number 17 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 12 13 14 15 16 17 DE= -1.77D-07 DEPred=-1.86D-07 R= 9.55D-01 Trust test= 9.55D-01 RLast= 5.27D-03 DXMaxT set to 1.01D+00 Eigenvalues --- 0.00126 0.00237 0.00335 0.01424 0.01949 Eigenvalues --- 0.03069 0.03069 0.03121 0.03862 0.04250 Eigenvalues --- 0.04926 0.05363 0.05589 0.09147 0.09165 Eigenvalues --- 0.12748 0.12998 0.14207 0.15828 0.16000 Eigenvalues --- 0.16000 0.16000 0.16285 0.20075 0.21963 Eigenvalues --- 0.22000 0.22237 0.26717 0.28519 0.31701 Eigenvalues --- 0.31854 0.31854 0.32768 0.33162 0.33875 Eigenvalues --- 0.33875 0.33875 0.33936 0.34772 0.39749 Eigenvalues --- 0.60481 0.618611000.000001000.000001000.00000 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: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.86191 0.18266 -0.04510 -0.00774 0.00828 Iteration 1 RMS(Cart)= 0.00055784 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48622 0.00001 -0.00001 0.00002 0.00001 2.48623 R2 2.03492 0.00000 0.00001 -0.00002 -0.00001 2.03491 R3 2.85032 -0.00002 -0.00002 -0.00002 -0.00004 2.85028 R4 2.03068 0.00000 0.00001 -0.00001 0.00000 2.03068 R5 2.02821 0.00000 0.00000 0.00001 0.00001 2.02822 R6 2.93058 0.00002 0.00001 0.00002 0.00003 2.93061 R7 2.05404 0.00000 -0.00001 0.00003 0.00002 2.05406 R8 2.05025 0.00000 0.00002 -0.00003 -0.00001 2.05025 R9 2.05404 0.00000 -0.00001 0.00003 0.00002 2.05406 R10 2.05025 0.00000 0.00002 -0.00003 -0.00001 2.05025 R11 2.85032 -0.00002 -0.00002 -0.00002 -0.00004 2.85028 R12 2.48622 0.00001 -0.00001 0.00002 0.00001 2.48623 R13 2.03492 0.00000 0.00001 -0.00002 -0.00001 2.03491 R14 2.02821 0.00000 0.00000 0.00001 0.00001 2.02822 R15 2.03068 0.00000 0.00001 -0.00001 0.00000 2.03068 A1 2.08922 0.00001 0.00001 0.00005 0.00006 2.08928 A2 2.18128 -0.00001 0.00001 -0.00005 -0.00004 2.18124 A3 2.01269 0.00000 -0.00002 -0.00001 -0.00002 2.01267 A4 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A5 2.12643 0.00001 -0.00001 0.00005 0.00005 2.12648 A6 2.02985 -0.00001 0.00000 -0.00005 -0.00005 2.02980 A7 1.95551 0.00000 -0.00004 0.00003 -0.00002 1.95550 A8 1.90750 0.00000 0.00000 0.00002 0.00002 1.90751 A9 1.91960 -0.00001 -0.00004 -0.00002 -0.00006 1.91954 A10 1.89181 -0.00001 0.00002 -0.00005 -0.00003 1.89178 A11 1.91196 0.00001 0.00007 -0.00002 0.00006 1.91201 A12 1.87553 0.00000 -0.00001 0.00004 0.00004 1.87556 A13 1.89181 -0.00001 0.00002 -0.00005 -0.00003 1.89177 A14 1.91196 0.00001 0.00007 -0.00002 0.00006 1.91201 A15 1.95551 0.00000 -0.00004 0.00003 -0.00001 1.95550 A16 1.87553 0.00000 -0.00001 0.00004 0.00004 1.87556 A17 1.90750 0.00000 0.00000 0.00002 0.00002 1.90751 A18 1.91960 -0.00001 -0.00004 -0.00002 -0.00006 1.91954 A19 2.18128 -0.00001 0.00001 -0.00005 -0.00004 2.18124 A20 2.01269 0.00000 -0.00002 -0.00001 -0.00002 2.01267 A21 2.08922 0.00001 0.00001 0.00005 0.00006 2.08928 A22 2.12643 0.00001 -0.00001 0.00005 0.00005 2.12648 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.02985 -0.00001 0.00000 -0.00005 -0.00005 2.02980 D1 -3.13660 0.00000 -0.00002 -0.00002 -0.00004 -3.13664 D2 0.00204 0.00000 -0.00005 -0.00005 -0.00011 0.00194 D3 0.00568 0.00000 -0.00002 0.00010 0.00007 0.00576 D4 -3.13886 0.00000 -0.00005 0.00007 0.00001 -3.13885 D5 -2.16250 -0.00001 -0.00011 -0.00058 -0.00070 -2.16320 D6 2.02353 0.00000 -0.00012 -0.00055 -0.00066 2.02287 D7 -0.03152 0.00000 -0.00008 -0.00060 -0.00068 -0.03220 D8 0.97975 0.00000 -0.00012 -0.00047 -0.00059 0.97917 D9 -1.11740 0.00000 -0.00012 -0.00043 -0.00055 -1.11794 D10 3.11074 0.00000 -0.00008 -0.00048 -0.00057 3.11017 D11 -3.05689 0.00000 0.00006 -0.00017 -0.00011 -3.05700 D12 -1.01531 0.00000 0.00011 -0.00016 -0.00005 -1.01537 D13 1.12003 0.00000 0.00007 -0.00017 -0.00010 1.11993 D14 -0.95062 0.00000 0.00004 -0.00016 -0.00012 -0.95074 D15 1.09095 0.00000 0.00009 -0.00015 -0.00006 1.09089 D16 -3.05689 0.00000 0.00006 -0.00017 -0.00011 -3.05700 D17 1.09095 0.00000 0.00009 -0.00015 -0.00006 1.09089 D18 3.13253 0.00000 0.00014 -0.00014 0.00000 3.13252 D19 -1.01531 0.00000 0.00011 -0.00016 -0.00005 -1.01537 D20 -2.16250 -0.00001 -0.00011 -0.00058 -0.00070 -2.16320 D21 0.97976 0.00000 -0.00012 -0.00048 -0.00059 0.97916 D22 2.02353 0.00000 -0.00012 -0.00055 -0.00066 2.02287 D23 -1.11739 0.00000 -0.00012 -0.00044 -0.00056 -1.11795 D24 -0.03152 0.00000 -0.00008 -0.00060 -0.00068 -0.03220 D25 3.11074 0.00000 -0.00008 -0.00049 -0.00057 3.11017 D26 -3.13885 0.00000 -0.00006 0.00006 0.00000 -3.13885 D27 0.00568 0.00000 -0.00002 0.00010 0.00007 0.00576 D28 0.00204 0.00000 -0.00005 -0.00005 -0.00011 0.00194 D29 -3.13660 0.00000 -0.00002 -0.00002 -0.00004 -3.13664 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002108 0.001800 NO RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-1.045938D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409251 1.403535 0.536927 2 6 0 -0.214645 1.077210 -0.722675 3 1 0 -0.036812 0.762520 1.317918 4 1 0 -0.567283 1.693443 -1.529301 5 1 0 0.307605 0.181950 -1.001436 6 6 0 -1.134435 2.639403 1.007799 7 6 0 -0.260180 3.501864 1.954826 8 1 0 -2.033570 2.345998 1.543478 9 1 0 -1.443176 3.235461 0.155452 10 1 0 -0.865260 4.325537 2.324859 11 1 0 0.040959 2.908487 2.811751 12 6 0 0.957545 4.052818 1.255841 13 6 0 2.199660 3.872669 1.650370 14 1 0 0.757505 4.633057 0.371046 15 1 0 3.030227 4.291031 1.114578 16 1 0 2.439049 3.296359 2.525186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315658 0.000000 3 H 1.076827 2.072359 0.000000 4 H 2.092444 1.074590 3.042149 0.000000 5 H 2.091103 1.073285 2.415592 1.824468 0.000000 6 C 1.508305 2.506193 2.196278 2.766474 3.486485 7 C 2.536858 3.612483 2.821268 3.937492 4.481483 8 H 2.130680 3.170767 2.558382 3.466669 4.079312 9 H 2.137869 2.634093 3.073211 2.446099 3.705071 10 H 3.455827 4.501377 3.794119 4.676672 5.441430 11 H 2.764488 3.988869 2.615867 4.548739 4.695263 12 C 3.066541 3.760692 3.437828 3.955853 4.527841 13 C 3.760691 4.390308 3.845174 4.745031 4.922739 14 H 3.437826 3.845172 4.063073 3.742688 4.679580 15 H 4.527839 4.922737 4.679580 5.165234 5.364208 16 H 3.955852 4.745031 3.742689 5.295871 5.165236 6 7 8 9 10 6 C 0.000000 7 C 1.550813 0.000000 8 H 1.086960 2.156420 0.000000 9 H 1.084943 2.169838 1.751093 0.000000 10 H 2.156420 1.086960 2.427772 2.495712 0.000000 11 H 2.169838 1.084943 2.495712 3.060310 1.751093 12 C 2.536858 1.508305 3.455827 2.764488 2.130679 13 C 3.612483 2.506193 4.501377 3.988869 3.170767 14 H 2.821267 2.196278 3.794119 2.615866 2.558382 15 H 4.481483 3.486485 5.441429 4.695262 4.079313 16 H 3.937492 2.766474 4.676672 4.548739 3.466670 11 12 13 14 15 11 H 0.000000 12 C 2.137869 0.000000 13 C 2.634093 1.315658 0.000000 14 H 3.073211 1.076827 2.072359 0.000000 15 H 3.705072 2.091103 1.073285 2.415593 0.000000 16 H 2.446099 2.092444 1.074590 3.042149 1.824468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459934 -0.109990 0.468519 2 6 0 -2.186803 -0.985922 -0.191300 3 1 0 -1.333398 -0.215096 1.532707 4 1 0 -2.332309 -0.916877 -1.253752 5 1 0 -2.665098 -1.810701 0.301565 6 6 0 -0.760703 1.074554 -0.150285 7 6 0 0.760704 1.074554 0.150285 8 1 0 -1.188624 1.991636 0.246359 9 1 0 -0.918726 1.079189 -1.223649 10 1 0 1.188624 1.991636 -0.246360 11 1 0 0.918726 1.079189 1.223649 12 6 0 1.459935 -0.109989 -0.468519 13 6 0 2.186803 -0.985922 0.191300 14 1 0 1.333397 -0.215097 -1.532707 15 1 0 2.665096 -1.810702 -0.301565 16 1 0 2.332309 -0.916877 1.253752 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449721 2.1864423 1.7838206 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 218.7366660692 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) = -231.691667023 A.U. after 14 cycles Convg = 0.1819D-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 -0.000003351 -0.000003430 0.000000948 2 6 0.000001279 0.000000885 0.000001313 3 1 0.000001120 -0.000000759 -0.000001616 4 1 -0.000000205 -0.000000165 0.000000186 5 1 -0.000000360 0.000000374 0.000000502 6 6 0.000000653 -0.000000678 -0.000002720 7 6 0.000002704 -0.000000373 0.000000767 8 1 0.000001197 0.000000510 -0.000000619 9 1 -0.000001918 0.000000942 0.000000643 10 1 0.000000635 -0.000001163 -0.000000462 11 1 -0.000001627 0.000000319 0.000001488 12 6 -0.000000284 0.000004444 0.000001070 13 6 -0.000001032 -0.000001078 -0.000001529 14 1 0.000002052 -0.000000259 -0.000000228 15 1 -0.000000714 0.000000084 0.000000196 16 1 -0.000000148 0.000000347 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004444 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003093 RMS 0.000001151 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -8.37D-09 DEPred=-1.05D-08 R= 8.00D-01 Trust test= 8.00D-01 RLast= 2.21D-03 DXMaxT set to 1.01D+00 Eigenvalues --- 0.00143 0.00237 0.00334 0.01424 0.01999 Eigenvalues --- 0.03069 0.03069 0.03139 0.03856 0.04250 Eigenvalues --- 0.05016 0.05472 0.05589 0.09165 0.09184 Eigenvalues --- 0.12748 0.12965 0.14424 0.15831 0.16000 Eigenvalues --- 0.16000 0.16000 0.16505 0.20577 0.21794 Eigenvalues --- 0.21963 0.22000 0.26726 0.28519 0.31853 Eigenvalues --- 0.31854 0.31983 0.32754 0.33221 0.33875 Eigenvalues --- 0.33875 0.33875 0.33951 0.34821 0.39830 Eigenvalues --- 0.60481 0.623091000.000001000.000001000.00000 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: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.86348 0.12647 0.01103 -0.00234 0.00137 Iteration 1 RMS(Cart)= 0.00008617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R2 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R3 2.85028 0.00000 0.00000 0.00000 0.00000 2.85028 R4 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R5 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R6 2.93061 0.00000 -0.00001 0.00002 0.00001 2.93062 R7 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R8 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R9 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R10 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R11 2.85028 0.00000 0.00000 0.00000 0.00000 2.85028 R12 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.08928 0.00000 -0.00001 0.00000 -0.00001 2.08927 A2 2.18124 0.00000 0.00001 -0.00001 0.00000 2.18124 A3 2.01267 0.00000 0.00000 0.00001 0.00001 2.01268 A4 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A5 2.12648 0.00000 -0.00001 0.00001 0.00000 2.12648 A6 2.02980 0.00000 0.00001 -0.00001 0.00000 2.02981 A7 1.95550 0.00000 0.00000 0.00001 0.00002 1.95551 A8 1.90751 0.00000 -0.00001 0.00000 -0.00001 1.90750 A9 1.91954 0.00000 0.00001 0.00001 0.00001 1.91955 A10 1.89178 0.00000 0.00000 -0.00002 -0.00001 1.89176 A11 1.91201 0.00000 0.00000 0.00000 0.00000 1.91202 A12 1.87556 0.00000 -0.00001 0.00000 -0.00001 1.87555 A13 1.89177 0.00000 0.00000 -0.00002 -0.00001 1.89176 A14 1.91201 0.00000 0.00000 0.00000 0.00000 1.91202 A15 1.95550 0.00000 0.00000 0.00001 0.00002 1.95551 A16 1.87556 0.00000 -0.00001 0.00000 -0.00001 1.87555 A17 1.90751 0.00000 -0.00001 0.00000 -0.00001 1.90750 A18 1.91954 0.00000 0.00001 0.00001 0.00001 1.91955 A19 2.18124 0.00000 0.00001 -0.00001 0.00000 2.18124 A20 2.01267 0.00000 0.00000 0.00001 0.00001 2.01268 A21 2.08928 0.00000 -0.00001 0.00000 -0.00001 2.08927 A22 2.12648 0.00000 -0.00001 0.00001 0.00000 2.12648 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.02980 0.00000 0.00001 -0.00001 0.00000 2.02981 D1 -3.13664 0.00000 0.00000 0.00001 0.00001 -3.13663 D2 0.00194 0.00000 0.00001 0.00001 0.00002 0.00196 D3 0.00576 0.00000 -0.00001 -0.00001 -0.00002 0.00573 D4 -3.13885 0.00000 0.00000 -0.00002 -0.00002 -3.13886 D5 -2.16320 0.00000 0.00008 0.00003 0.00011 -2.16309 D6 2.02287 0.00000 0.00008 0.00004 0.00012 2.02300 D7 -0.03220 0.00000 0.00009 0.00005 0.00013 -0.03207 D8 0.97917 0.00000 0.00007 0.00000 0.00008 0.97924 D9 -1.11794 0.00000 0.00007 0.00002 0.00009 -1.11785 D10 3.11017 0.00000 0.00008 0.00002 0.00010 3.11027 D11 -3.05700 0.00000 0.00007 0.00000 0.00006 -3.05694 D12 -1.01537 0.00000 0.00006 -0.00002 0.00004 -1.01532 D13 1.11993 0.00000 0.00007 0.00000 0.00007 1.12000 D14 -0.95074 0.00000 0.00006 -0.00001 0.00005 -0.95069 D15 1.09089 0.00000 0.00006 -0.00002 0.00003 1.09092 D16 -3.05700 0.00000 0.00007 0.00000 0.00006 -3.05694 D17 1.09089 0.00000 0.00006 -0.00002 0.00003 1.09092 D18 3.13252 0.00000 0.00005 -0.00003 0.00001 3.13254 D19 -1.01537 0.00000 0.00006 -0.00002 0.00004 -1.01532 D20 -2.16320 0.00000 0.00008 0.00002 0.00011 -2.16309 D21 0.97916 0.00000 0.00007 0.00001 0.00008 0.97924 D22 2.02287 0.00000 0.00008 0.00004 0.00012 2.02300 D23 -1.11795 0.00000 0.00007 0.00002 0.00009 -1.11785 D24 -0.03220 0.00000 0.00009 0.00004 0.00013 -0.03207 D25 3.11017 0.00000 0.00008 0.00003 0.00011 3.11027 D26 -3.13885 0.00000 0.00000 -0.00001 -0.00001 -3.13886 D27 0.00576 0.00000 -0.00001 -0.00001 -0.00002 0.00573 D28 0.00194 0.00000 0.00001 0.00001 0.00002 0.00196 D29 -3.13664 0.00000 0.00000 0.00001 0.00001 -3.13663 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000314 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-4.347899D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0768 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0746 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0733 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0849 -DE/DX = 0.0 ! ! R9 R(7,10) 1.087 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0849 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3157 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7068 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.976 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.3172 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8622 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8384 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.2992 -DE/DX = 0.0 ! ! A7 A(1,6,7) 112.0417 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.2924 -DE/DX = 0.0 ! ! A9 A(1,6,9) 109.9816 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.3907 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5503 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.4619 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.3907 -DE/DX = 0.0 ! ! A14 A(6,7,11) 109.5503 -DE/DX = 0.0 ! ! A15 A(6,7,12) 112.0417 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.4619 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.2924 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.9816 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.976 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.3172 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7068 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8384 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8622 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2992 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.7164 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.111 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 0.3298 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -179.8428 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -123.9424 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 115.9021 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -1.8449 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 56.1021 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -64.0535 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 178.1995 -DE/DX = 0.0 ! ! D11 D(1,6,7,10) -175.1531 -DE/DX = 0.0 ! ! D12 D(1,6,7,11) -58.1762 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 64.1673 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) -54.4735 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 62.5035 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -175.1531 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 62.5035 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) 179.4804 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) -58.1761 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) -123.9423 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) 56.1019 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 115.9021 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -64.0536 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -1.8449 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 178.1994 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.843 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.3298 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.111 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.7163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409251 1.403535 0.536927 2 6 0 -0.214645 1.077210 -0.722675 3 1 0 -0.036812 0.762520 1.317918 4 1 0 -0.567283 1.693443 -1.529301 5 1 0 0.307605 0.181950 -1.001436 6 6 0 -1.134435 2.639403 1.007799 7 6 0 -0.260180 3.501864 1.954826 8 1 0 -2.033570 2.345998 1.543478 9 1 0 -1.443176 3.235461 0.155452 10 1 0 -0.865260 4.325537 2.324859 11 1 0 0.040959 2.908487 2.811751 12 6 0 0.957545 4.052818 1.255841 13 6 0 2.199660 3.872669 1.650370 14 1 0 0.757505 4.633057 0.371046 15 1 0 3.030227 4.291031 1.114578 16 1 0 2.439049 3.296359 2.525186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315658 0.000000 3 H 1.076827 2.072359 0.000000 4 H 2.092444 1.074590 3.042149 0.000000 5 H 2.091103 1.073285 2.415592 1.824468 0.000000 6 C 1.508305 2.506193 2.196278 2.766474 3.486485 7 C 2.536858 3.612483 2.821268 3.937492 4.481483 8 H 2.130680 3.170767 2.558382 3.466669 4.079312 9 H 2.137869 2.634093 3.073211 2.446099 3.705071 10 H 3.455827 4.501377 3.794119 4.676672 5.441430 11 H 2.764488 3.988869 2.615867 4.548739 4.695263 12 C 3.066541 3.760692 3.437828 3.955853 4.527841 13 C 3.760691 4.390308 3.845174 4.745031 4.922739 14 H 3.437826 3.845172 4.063073 3.742688 4.679580 15 H 4.527839 4.922737 4.679580 5.165234 5.364208 16 H 3.955852 4.745031 3.742689 5.295871 5.165236 6 7 8 9 10 6 C 0.000000 7 C 1.550813 0.000000 8 H 1.086960 2.156420 0.000000 9 H 1.084943 2.169838 1.751093 0.000000 10 H 2.156420 1.086960 2.427772 2.495712 0.000000 11 H 2.169838 1.084943 2.495712 3.060310 1.751093 12 C 2.536858 1.508305 3.455827 2.764488 2.130679 13 C 3.612483 2.506193 4.501377 3.988869 3.170767 14 H 2.821267 2.196278 3.794119 2.615866 2.558382 15 H 4.481483 3.486485 5.441429 4.695262 4.079313 16 H 3.937492 2.766474 4.676672 4.548739 3.466670 11 12 13 14 15 11 H 0.000000 12 C 2.137869 0.000000 13 C 2.634093 1.315658 0.000000 14 H 3.073211 1.076827 2.072359 0.000000 15 H 3.705072 2.091103 1.073285 2.415593 0.000000 16 H 2.446099 2.092444 1.074590 3.042149 1.824468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459934 -0.109990 0.468519 2 6 0 -2.186803 -0.985922 -0.191300 3 1 0 -1.333398 -0.215096 1.532707 4 1 0 -2.332309 -0.916877 -1.253752 5 1 0 -2.665098 -1.810701 0.301565 6 6 0 -0.760703 1.074554 -0.150285 7 6 0 0.760704 1.074554 0.150285 8 1 0 -1.188624 1.991636 0.246359 9 1 0 -0.918726 1.079189 -1.223649 10 1 0 1.188624 1.991636 -0.246360 11 1 0 0.918726 1.079189 1.223649 12 6 0 1.459935 -0.109989 -0.468519 13 6 0 2.186803 -0.985922 0.191300 14 1 0 1.333397 -0.215097 -1.532707 15 1 0 2.665096 -1.810702 -0.301565 16 1 0 2.332309 -0.916877 1.253752 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449721 2.1864423 1.7838206 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59899 -0.55352 -0.52383 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19003 0.19676 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35709 0.36484 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44019 0.50063 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46236 1.48699 1.62137 1.62820 1.65843 Alpha virt. eigenvalues -- 1.72968 1.76958 1.97846 2.18685 2.25558 Alpha virt. eigenvalues -- 2.49057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266736 0.549015 0.398150 -0.055069 -0.051145 0.267076 2 C 0.549015 5.187653 -0.040202 0.399978 0.396373 -0.078345 3 H 0.398150 -0.040202 0.461022 0.002328 -0.002165 -0.041265 4 H -0.055069 0.399978 0.002328 0.472003 -0.021818 -0.001964 5 H -0.051145 0.396373 -0.002165 -0.021818 0.467186 0.002631 6 C 0.267076 -0.078345 -0.041265 -0.001964 0.002631 5.458644 7 C -0.090299 0.000848 -0.000404 0.000001 -0.000071 0.248421 8 H -0.048815 0.000532 -0.000153 0.000080 -0.000064 0.387702 9 H -0.050531 0.001954 0.002268 0.002358 0.000056 0.391220 10 H 0.003922 -0.000049 -0.000024 0.000000 0.000001 -0.045024 11 H -0.001258 0.000080 0.001946 0.000004 0.000001 -0.041199 12 C 0.001764 0.000695 0.000186 0.000027 0.000006 -0.090299 13 C 0.000695 -0.000064 0.000060 0.000000 0.000004 0.000848 14 H 0.000186 0.000060 0.000019 0.000028 0.000001 -0.000404 15 H 0.000006 0.000004 0.000001 0.000000 0.000000 -0.000071 16 H 0.000027 0.000000 0.000028 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C -0.090299 -0.048815 -0.050531 0.003922 -0.001258 0.001764 2 C 0.000848 0.000532 0.001954 -0.000049 0.000080 0.000695 3 H -0.000404 -0.000153 0.002268 -0.000024 0.001946 0.000186 4 H 0.000001 0.000080 0.002358 0.000000 0.000004 0.000027 5 H -0.000071 -0.000064 0.000056 0.000001 0.000001 0.000006 6 C 0.248421 0.387702 0.391220 -0.045024 -0.041199 -0.090299 7 C 5.458644 -0.045024 -0.041199 0.387702 0.391220 0.267076 8 H -0.045024 0.503806 -0.023222 -0.001408 -0.001294 0.003922 9 H -0.041199 -0.023222 0.501011 -0.001294 0.002908 -0.001258 10 H 0.387702 -0.001408 -0.001294 0.503806 -0.023222 -0.048815 11 H 0.391220 -0.001294 0.002908 -0.023222 0.501011 -0.050531 12 C 0.267076 0.003922 -0.001258 -0.048815 -0.050531 5.266736 13 C -0.078345 -0.000049 0.000080 0.000532 0.001954 0.549015 14 H -0.041265 -0.000024 0.001946 -0.000153 0.002268 0.398150 15 H 0.002631 0.000001 0.000001 -0.000064 0.000056 -0.051145 16 H -0.001964 0.000000 0.000004 0.000080 0.002358 -0.055069 13 14 15 16 1 C 0.000695 0.000186 0.000006 0.000027 2 C -0.000064 0.000060 0.000004 0.000000 3 H 0.000060 0.000019 0.000001 0.000028 4 H 0.000000 0.000028 0.000000 0.000000 5 H 0.000004 0.000001 0.000000 0.000000 6 C 0.000848 -0.000404 -0.000071 0.000001 7 C -0.078345 -0.041265 0.002631 -0.001964 8 H -0.000049 -0.000024 0.000001 0.000000 9 H 0.000080 0.001946 0.000001 0.000004 10 H 0.000532 -0.000153 -0.000064 0.000080 11 H 0.001954 0.002268 0.000056 0.002358 12 C 0.549015 0.398150 -0.051145 -0.055069 13 C 5.187653 -0.040202 0.396373 0.399978 14 H -0.040202 0.461022 -0.002165 0.002328 15 H 0.396373 -0.002165 0.467186 -0.021818 16 H 0.399978 0.002328 -0.021818 0.472003 Mulliken atomic charges: 1 1 C -0.190460 2 C -0.418534 3 H 0.218208 4 H 0.202044 5 H 0.209005 6 C -0.457971 7 C -0.457971 8 H 0.224011 9 H 0.213697 10 H 0.224011 11 H 0.213697 12 C -0.190460 13 C -0.418534 14 H 0.218208 15 H 0.209005 16 H 0.202044 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027748 2 C -0.007485 6 C -0.020263 7 C -0.020263 12 C 0.027748 13 C -0.007485 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3805 Z= 0.0000 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7341 YY= -38.3910 ZZ= -36.3681 XY= 0.0000 XZ= 0.6198 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9030 YY= 0.4401 ZZ= 2.4629 XY= 0.0000 XZ= 0.6198 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 1.2395 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2181 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= 0.3101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2113 YYYY= -250.2848 ZZZZ= -92.9459 XXXY= 0.0001 XXXZ= 8.4578 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2512 ZZZY= 0.0000 XXYY= -136.6711 XXZZ= -121.0327 YYZZ= -59.6682 XXYZ= 0.0000 YYXZ= -3.8729 ZZXY= 0.0000 N-N= 2.187366660692D+02 E-N=-9.757243351728D+02 KE= 2.312792829250D+02 1|1|UNPC-CH-LAPTOP-16|FOpt|RHF|3-21G|C6H10|SL307|09-Dec-2009|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.4092505539,1 .4035345125,0.5369272419|C,-0.2146446725,1.0772095458,-0.72267463|H,-0 .0368124914,0.7625204514,1.3179177824|H,-0.5672834927,1.6934429945,-1. 5293012593|H,0.3076051017,0.1819503578,-1.0014359902|C,-1.1344348629,2 .639403382,1.0077989977|C,-0.2601797111,3.5018644984,1.9548259163|H,-2 .0335700018,2.3459976363,1.5434781681|H,-1.4431762371,3.2354614313,0.1 554517945|H,-0.8652602087,4.3255369589,2.3248587452|H,0.0409585295,2.9 084867352,2.8117511137|C,0.9575453786,4.0528184249,1.2558411309|C,2.19 96603113,3.8726694605,1.6503701524|H,0.7575052143,4.6330568045,0.37104 58334|H,3.0302273798,4.2910310199,1.1145775733|H,2.439049037,3.2963588 262,2.5251863697||Version=IA32W-G09RevA.02|State=1-A|HF=-231.691667|RM SD=1.819e-009|RMSF=1.399e-006|Dipole=-0.1227616,0.0432746,0.0739158|Qu adrupole=-0.2170448,-0.652085,0.8691298,-1.2231985,-0.187722,-1.458168 7|PG=C01 [X(C6H10)]||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 2 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 13:31:58 2009.