Entering Link 1 = C:\G09W\l1.exe PID= 1892. 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 B.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 0.34199 3.21036 0.83558 C 0.8857 2.23651 0.0658 H 0.93296 4.05766 1.11437 H 0.28895 1.40455 -0.24505 H 1.91174 2.29957 -0.23113 C -1.14745 3.14719 1.22181 C -1.40711 1.88189 2.06037 H -1.74494 3.11599 0.33471 H -1.40444 4.01365 1.79462 H -2.44198 1.838 2.32872 H -1.15012 1.01543 1.48756 C -0.54718 1.9268 3.33713 C -0.72935 2.91728 4.24395 H 0.14589 1.13856 3.54505 H -0.15583 2.9278 5.1472 H -1.44671 3.68879 4.05669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6996 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0672 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0868 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0672 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0868 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6996 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -177.8036 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 2.1964 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -2.1964 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 177.8036 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 62.2049 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -57.7951 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -177.7951 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -122.2049 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 117.7951 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -2.2049 estimate D2E/DX2 ! ! D11 D(1,6,7,10) 180.0 estimate D2E/DX2 ! ! D12 D(1,6,7,11) -60.0 estimate D2E/DX2 ! ! D13 D(1,6,7,12) 60.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) -60.0 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 60.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) 180.0 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 60.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) 180.0 estimate D2E/DX2 ! ! D19 D(9,6,7,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 62.2049 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -122.2049 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -57.7951 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 117.7951 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -177.7951 estimate D2E/DX2 ! ! D25 D(11,7,12,14) -2.2049 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 177.8036 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -2.1964 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 2.1964 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -177.8036 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 0.341989 3.210356 0.835583 2 6 0 0.885702 2.236508 0.065802 3 1 0 0.932958 4.057664 1.114372 4 1 0 0.288953 1.404546 -0.245050 5 1 0 1.911742 2.299567 -0.231127 6 6 0 -1.147455 3.147191 1.221806 7 6 0 -1.407107 1.881886 2.060368 8 1 0 -1.744936 3.115987 0.334708 9 1 0 -1.404439 4.013647 1.794618 10 1 0 -2.441981 1.837998 2.328718 11 1 0 -1.150123 1.015430 1.487556 12 6 0 -0.547182 1.926796 3.337126 13 6 0 -0.729353 2.917276 4.243950 14 1 0 0.145886 1.138556 3.545055 15 1 0 -0.155828 2.927800 5.147199 16 1 0 -1.446712 3.688787 4.056686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.101985 0.000000 4 H 2.105120 1.070000 3.049887 0.000000 5 H 2.105120 1.070000 2.420597 1.853294 0.000000 6 C 1.540000 2.509864 2.273461 2.692906 3.491155 7 C 2.514809 3.059579 3.332390 2.901625 4.054647 8 H 2.148263 2.786763 2.943764 2.720634 3.789195 9 H 2.148263 3.375170 2.434769 3.719574 4.247207 10 H 3.444314 4.043893 4.218028 3.777586 5.071562 11 H 2.732978 2.767129 3.705898 2.285667 3.738702 12 C 2.948875 3.584778 3.416438 3.715353 4.349447 13 C 3.584778 4.530869 3.722637 4.845247 5.232902 14 H 3.416438 3.722637 3.879290 3.802119 4.327325 15 H 4.349447 5.232902 4.327325 5.620897 5.796198 16 H 3.715353 4.845247 3.802119 5.170611 5.620897 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 2.468846 2.468846 0.000000 11 H 2.148263 1.070000 2.468846 3.024610 1.747303 12 C 2.514809 1.540000 3.444314 2.732978 2.148263 13 C 3.059579 2.509864 4.043893 2.767129 2.786763 14 H 3.332390 2.273461 4.218028 3.705898 2.943764 15 H 4.054647 3.491155 5.071562 3.738702 3.789195 16 H 2.901625 2.692906 3.777586 2.285667 2.720634 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.375170 1.355200 0.000000 14 H 2.434769 1.070000 2.101985 0.000000 15 H 4.247207 2.105120 1.070000 2.420597 0.000000 16 H 3.719574 2.105120 1.070000 3.049887 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528240 1.376564 -0.371516 2 6 0 -0.528240 2.202988 -0.565017 3 1 0 1.348175 1.394506 -1.058746 4 1 0 -1.334534 2.214232 0.138306 5 1 0 -0.556090 2.844247 -1.421119 6 6 0 0.594065 0.489885 0.885889 7 6 0 -0.594065 -0.489885 0.885889 8 1 0 0.548329 1.105954 1.759540 9 1 0 1.511054 -0.061505 0.885889 10 1 0 -0.548329 -1.105954 1.759540 11 1 0 -1.511054 0.061505 0.885889 12 6 0 -0.528240 -1.376564 -0.371516 13 6 0 0.528240 -2.202988 -0.565017 14 1 0 -1.348175 -1.394506 -1.058746 15 1 0 0.556090 -2.844247 -1.421119 16 1 0 1.334534 -2.214232 0.138306 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4316654 2.1483208 2.0656423 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 221.5225862853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.676892514 A.U. after 11 cycles Convg = 0.6496D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17551 -11.17505 -11.16498 -11.16484 -11.15666 Alpha occ. eigenvalues -- -11.15662 -1.09719 -1.03315 -0.96382 -0.87087 Alpha occ. eigenvalues -- -0.76756 -0.73015 -0.66889 -0.63299 -0.60061 Alpha occ. eigenvalues -- -0.56110 -0.55934 -0.54741 -0.48707 -0.48290 Alpha occ. eigenvalues -- -0.46262 -0.34963 -0.34869 Alpha virt. eigenvalues -- 0.17305 0.18328 0.26971 0.28376 0.31772 Alpha virt. eigenvalues -- 0.32651 0.35132 0.35985 0.37154 0.37973 Alpha virt. eigenvalues -- 0.39914 0.40206 0.46176 0.50704 0.50715 Alpha virt. eigenvalues -- 0.55649 0.57713 0.84664 0.91189 0.93661 Alpha virt. eigenvalues -- 0.95737 0.96728 1.01233 1.02006 1.05364 Alpha virt. eigenvalues -- 1.07670 1.09059 1.10284 1.10645 1.18228 Alpha virt. eigenvalues -- 1.19127 1.19178 1.29585 1.32390 1.33444 Alpha virt. eigenvalues -- 1.33787 1.38715 1.40225 1.40846 1.45267 Alpha virt. eigenvalues -- 1.48455 1.50680 1.57069 1.63848 1.66365 Alpha virt. eigenvalues -- 1.72417 1.80599 1.93732 2.20663 2.26664 Alpha virt. eigenvalues -- 2.47048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299786 0.524681 0.403285 -0.054795 -0.048813 0.271805 2 C 0.524681 5.239598 -0.040454 0.400026 0.395129 -0.092525 3 H 0.403285 -0.040454 0.437560 0.001953 -0.001438 -0.029688 4 H -0.054795 0.400026 0.001953 0.468010 -0.019078 -0.001773 5 H -0.048813 0.395129 -0.001438 -0.019078 0.460484 0.002359 6 C 0.271805 -0.092525 -0.029688 -0.001773 0.002359 5.446654 7 C -0.095475 -0.003519 0.001550 0.000137 0.000048 0.258981 8 H -0.042708 -0.001305 0.001364 0.000606 -0.000025 0.386991 9 H -0.042287 0.003251 -0.001937 0.000045 -0.000047 0.386927 10 H 0.004443 0.000002 -0.000022 -0.000013 0.000001 -0.042931 11 H -0.002993 0.002165 0.000007 0.001620 -0.000017 -0.041074 12 C -0.002676 0.001219 0.000145 0.000030 -0.000018 -0.095475 13 C 0.001219 -0.000005 0.000021 0.000000 0.000000 -0.003519 14 H 0.000145 0.000021 0.000000 -0.000012 0.000000 0.001550 15 H -0.000018 0.000000 0.000000 0.000000 0.000000 0.000048 16 H 0.000030 0.000000 -0.000012 0.000000 0.000000 0.000137 7 8 9 10 11 12 1 C -0.095475 -0.042708 -0.042287 0.004443 -0.002993 -0.002676 2 C -0.003519 -0.001305 0.003251 0.000002 0.002165 0.001219 3 H 0.001550 0.001364 -0.001937 -0.000022 0.000007 0.000145 4 H 0.000137 0.000606 0.000045 -0.000013 0.001620 0.000030 5 H 0.000048 -0.000025 -0.000047 0.000001 -0.000017 -0.000018 6 C 0.258981 0.386991 0.386927 -0.042931 -0.041074 -0.095475 7 C 5.446654 -0.042931 -0.041074 0.386991 0.386927 0.271805 8 H -0.042931 0.488537 -0.022671 -0.000188 -0.001648 0.004443 9 H -0.041074 -0.022671 0.495153 -0.001648 0.003019 -0.002993 10 H 0.386991 -0.000188 -0.001648 0.488537 -0.022671 -0.042708 11 H 0.386927 -0.001648 0.003019 -0.022671 0.495153 -0.042287 12 C 0.271805 0.004443 -0.002993 -0.042708 -0.042287 5.299786 13 C -0.092525 0.000002 0.002165 -0.001305 0.003251 0.524681 14 H -0.029688 -0.000022 0.000007 0.001364 -0.001937 0.403285 15 H 0.002359 0.000001 -0.000017 -0.000025 -0.000047 -0.048813 16 H -0.001773 -0.000013 0.001620 0.000606 0.000045 -0.054795 13 14 15 16 1 C 0.001219 0.000145 -0.000018 0.000030 2 C -0.000005 0.000021 0.000000 0.000000 3 H 0.000021 0.000000 0.000000 -0.000012 4 H 0.000000 -0.000012 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.003519 0.001550 0.000048 0.000137 7 C -0.092525 -0.029688 0.002359 -0.001773 8 H 0.000002 -0.000022 0.000001 -0.000013 9 H 0.002165 0.000007 -0.000017 0.001620 10 H -0.001305 0.001364 -0.000025 0.000606 11 H 0.003251 -0.001937 -0.000047 0.000045 12 C 0.524681 0.403285 -0.048813 -0.054795 13 C 5.239598 -0.040454 0.395129 0.400026 14 H -0.040454 0.437560 -0.001438 0.001953 15 H 0.395129 -0.001438 0.460484 -0.019078 16 H 0.400026 0.001953 -0.019078 0.468010 Mulliken atomic charges: 1 1 C -0.215630 2 C -0.428284 3 H 0.227666 4 H 0.203243 5 H 0.211416 6 C -0.448466 7 C -0.448466 8 H 0.229569 9 H 0.220487 10 H 0.229569 11 H 0.220487 12 C -0.215630 13 C -0.428284 14 H 0.227666 15 H 0.211416 16 H 0.203243 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012036 2 C -0.013626 6 C 0.001590 7 C 0.001590 12 C 0.012036 13 C -0.013626 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 690.5386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2797 Tot= 0.2797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4080 YY= -41.1801 ZZ= -38.0548 XY= -1.5133 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4730 YY= -2.2991 ZZ= 0.8262 XY= -1.5133 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.7165 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3299 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.6349 XYZ= -2.3732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.4481 YYYY= -660.3842 ZZZZ= -173.7140 XXXY= 12.5589 XXXZ= 0.0000 YYYX= -4.2669 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -127.0576 XXZZ= -54.2214 YYZZ= -118.8026 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.3734 N-N= 2.215225862853D+02 E-N=-9.812175649374D+02 KE= 2.311339184698D+02 Symmetry A KE= 1.166319529018D+02 Symmetry B KE= 1.145019655679D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003373485 -0.037743087 -0.037549178 2 6 -0.015274349 0.042251347 0.031058159 3 1 -0.000543944 0.001284280 0.004396763 4 1 0.003186831 -0.003472199 -0.003898828 5 1 0.001435128 -0.004793114 -0.002522114 6 6 0.023068225 -0.005137839 0.002076302 7 6 0.018158795 0.007034364 0.013550916 8 1 -0.006135896 0.002691134 -0.008574706 9 1 -0.004454940 0.006697019 0.002518484 10 1 -0.010031651 -0.003434873 0.002446352 11 1 -0.001117119 -0.006953345 -0.004630589 12 6 -0.025359739 0.036731676 0.029215227 13 6 0.012554810 -0.042376451 -0.032089008 14 1 0.002606684 -0.001189389 -0.003614875 15 1 -0.000983703 0.004813880 0.002693228 16 1 -0.000482616 0.003596599 0.004923868 ------------------------------------------------------------------- Cartesian Forces: Max 0.042376451 RMS 0.016672514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042690629 RMS 0.008978638 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01220 0.01220 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.15967 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22006 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.57200455D-02 EMin= 2.36824091D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.07797588 RMS(Int)= 0.00187416 Iteration 2 RMS(Cart)= 0.00412107 RMS(Int)= 0.00022841 Iteration 3 RMS(Cart)= 0.00000800 RMS(Int)= 0.00022835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022835 ClnCor: largest displacement from symmetrization is 4.38D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04269 0.00000 -0.06894 -0.06894 2.49202 R2 2.02201 0.00186 0.00000 0.00430 0.00430 2.02631 R3 2.91018 -0.00553 0.00000 -0.01648 -0.01648 2.89370 R4 2.02201 0.00206 0.00000 0.00475 0.00475 2.02675 R5 2.02201 0.00179 0.00000 0.00414 0.00414 2.02615 R6 2.91018 0.00905 0.00000 0.02695 0.02695 2.93713 R7 2.02201 0.01046 0.00000 0.02415 0.02415 2.04616 R8 2.02201 0.00784 0.00000 0.01811 0.01811 2.04012 R9 2.02201 0.01046 0.00000 0.02415 0.02415 2.04616 R10 2.02201 0.00784 0.00000 0.01811 0.01811 2.04012 R11 2.91018 -0.00553 0.00000 -0.01648 -0.01648 2.89370 R12 2.56096 -0.04269 0.00000 -0.06894 -0.06894 2.49202 R13 2.02201 0.00186 0.00000 0.00430 0.00430 2.02631 R14 2.02201 0.00179 0.00000 0.00414 0.00414 2.02615 R15 2.02201 0.00206 0.00000 0.00475 0.00475 2.02675 A1 2.08915 -0.00454 0.00000 -0.01220 -0.01253 2.07663 A2 2.09557 0.01506 0.00000 0.05790 0.05757 2.15314 A3 2.09591 -0.01040 0.00000 -0.04253 -0.04287 2.05304 A4 2.09440 0.00418 0.00000 0.02130 0.02130 2.11569 A5 2.09440 0.00323 0.00000 0.01648 0.01648 2.11087 A6 2.09440 -0.00741 0.00000 -0.03778 -0.03778 2.05662 A7 1.91063 0.01146 0.00000 0.05128 0.05098 1.96162 A8 1.91063 -0.00472 0.00000 -0.01657 -0.01721 1.89343 A9 1.91063 -0.00180 0.00000 -0.00002 -0.00004 1.91060 A10 1.91063 -0.00039 0.00000 0.00933 0.00918 1.91981 A11 1.91063 -0.00430 0.00000 -0.01773 -0.01792 1.89272 A12 1.91063 -0.00024 0.00000 -0.02629 -0.02644 1.88419 A13 1.91063 -0.00039 0.00000 0.00933 0.00918 1.91981 A14 1.91063 -0.00430 0.00000 -0.01773 -0.01792 1.89272 A15 1.91063 0.01146 0.00000 0.05128 0.05098 1.96162 A16 1.91063 -0.00024 0.00000 -0.02629 -0.02644 1.88419 A17 1.91063 -0.00472 0.00000 -0.01657 -0.01721 1.89343 A18 1.91063 -0.00180 0.00000 -0.00002 -0.00004 1.91060 A19 2.09557 0.01506 0.00000 0.05790 0.05757 2.15314 A20 2.09591 -0.01040 0.00000 -0.04253 -0.04287 2.05304 A21 2.08915 -0.00454 0.00000 -0.01220 -0.01253 2.07663 A22 2.09440 0.00323 0.00000 0.01648 0.01648 2.11087 A23 2.09440 0.00418 0.00000 0.02130 0.02130 2.11569 A24 2.09440 -0.00741 0.00000 -0.03778 -0.03778 2.05662 D1 -3.10326 -0.00013 0.00000 -0.01146 -0.01172 -3.11498 D2 0.03833 -0.00004 0.00000 -0.00972 -0.00998 0.02835 D3 -0.03833 0.00120 0.00000 0.03413 0.03439 -0.00395 D4 3.10326 0.00128 0.00000 0.03587 0.03613 3.13939 D5 1.08568 0.00123 0.00000 0.03524 0.03520 1.12088 D6 -1.00871 -0.00241 0.00000 0.00256 0.00289 -1.00583 D7 -3.10311 0.00188 0.00000 0.04492 0.04515 -3.05795 D8 -2.13288 0.00283 0.00000 0.08238 0.08199 -2.05088 D9 2.05591 -0.00082 0.00000 0.04970 0.04968 2.10559 D10 -0.03848 0.00348 0.00000 0.09206 0.09195 0.05346 D11 3.14159 0.00214 0.00000 0.03699 0.03693 -3.10466 D12 -1.04720 -0.00103 0.00000 -0.00036 -0.00054 -1.04774 D13 1.04720 0.00115 0.00000 0.02017 0.01969 1.06689 D14 -1.04720 0.00313 0.00000 0.05381 0.05417 -0.99303 D15 1.04720 -0.00004 0.00000 0.01646 0.01670 1.06390 D16 3.14159 0.00214 0.00000 0.03699 0.03693 -3.10466 D17 1.04720 -0.00004 0.00000 0.01646 0.01670 1.06390 D18 3.14159 -0.00321 0.00000 -0.02088 -0.02077 3.12082 D19 -1.04720 -0.00103 0.00000 -0.00036 -0.00054 -1.04774 D20 1.08568 0.00123 0.00000 0.03524 0.03520 1.12088 D21 -2.13288 0.00283 0.00000 0.08238 0.08199 -2.05088 D22 -1.00871 -0.00241 0.00000 0.00256 0.00289 -1.00583 D23 2.05591 -0.00082 0.00000 0.04970 0.04968 2.10559 D24 -3.10311 0.00188 0.00000 0.04492 0.04515 -3.05795 D25 -0.03848 0.00348 0.00000 0.09206 0.09195 0.05346 D26 3.10326 0.00128 0.00000 0.03587 0.03613 3.13939 D27 -0.03833 0.00120 0.00000 0.03413 0.03439 -0.00395 D28 0.03833 -0.00004 0.00000 -0.00972 -0.00998 0.02835 D29 -3.10326 -0.00013 0.00000 -0.01146 -0.01172 -3.11498 Item Value Threshold Converged? Maximum Force 0.042691 0.000450 NO RMS Force 0.008979 0.000300 NO Maximum Displacement 0.250427 0.001800 NO RMS Displacement 0.076650 0.001200 NO Predicted change in Energy=-8.486817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345154 3.185901 0.749026 2 6 0 0.918665 2.266326 -0.002295 3 1 0 0.918497 4.038989 1.054469 4 1 0 0.372039 1.410894 -0.348298 5 1 0 1.949318 2.350065 -0.285735 6 6 0 -1.121758 3.123466 1.183874 7 6 0 -1.414953 1.906432 2.105067 8 1 0 -1.740946 3.074203 0.296971 9 1 0 -1.377302 4.025902 1.718487 10 1 0 -2.467330 1.878800 2.358358 11 1 0 -1.179279 1.003082 1.562922 12 6 0 -0.604056 1.948781 3.403325 13 6 0 -0.747441 2.888142 4.317686 14 1 0 0.093970 1.154178 3.579798 15 1 0 -0.159890 2.878844 5.214510 16 1 0 -1.452574 3.685991 4.189206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318718 0.000000 3 H 1.072276 2.063755 0.000000 4 H 2.086982 1.072512 3.028738 0.000000 5 H 2.083913 1.072192 2.389812 1.836782 0.000000 6 C 1.531280 2.510978 2.239992 2.740781 3.491333 7 C 2.563955 3.164850 3.331148 3.075370 4.151032 8 H 2.137438 2.795668 2.928694 2.765443 3.805519 9 H 2.147629 3.365808 2.389934 3.764314 4.229862 10 H 3.494070 4.145819 4.222602 3.950561 5.169148 11 H 2.784065 2.906382 3.725039 2.495127 3.875567 12 C 3.078436 3.744030 3.493460 3.913663 4.504432 13 C 3.744030 4.671703 3.840363 5.020648 5.362231 14 H 3.493460 3.840363 3.921640 3.946285 4.451382 15 H 4.504432 5.362231 4.451382 5.777773 5.914479 16 H 3.913663 5.020648 3.946285 5.393906 5.777773 6 7 8 9 10 6 C 0.000000 7 C 1.554263 0.000000 8 H 1.082782 2.176964 0.000000 9 H 1.079585 2.154766 1.748906 0.000000 10 H 2.176964 1.082782 2.491171 2.491514 0.000000 11 H 2.154766 1.079585 2.491514 3.033290 1.748906 12 C 2.563955 1.531280 3.494070 2.784065 2.137438 13 C 3.164850 2.510978 4.145819 2.906382 2.795668 14 H 3.331148 2.239992 4.222602 3.725039 2.928694 15 H 4.151032 3.491333 5.169148 3.875567 3.805519 16 H 3.075370 2.740781 3.950561 2.495127 2.765443 11 12 13 14 15 11 H 0.000000 12 C 2.147629 0.000000 13 C 3.365808 1.318718 0.000000 14 H 2.389934 1.072276 2.063755 0.000000 15 H 4.229862 2.083913 1.072192 2.389812 0.000000 16 H 3.764314 2.086982 1.072512 3.028738 1.836782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500903 1.455434 -0.345212 2 6 0 -0.500903 2.281512 -0.575420 3 1 0 1.329495 1.441270 -1.025661 4 1 0 -1.336189 2.342681 0.094534 5 1 0 -0.506442 2.913551 -1.441498 6 6 0 0.567236 0.531203 0.873893 7 6 0 -0.567236 -0.531203 0.873893 8 1 0 0.506194 1.138091 1.768531 9 1 0 1.516548 0.017200 0.884528 10 1 0 -0.506194 -1.138091 1.768531 11 1 0 -1.516548 -0.017200 0.884528 12 6 0 -0.500903 -1.455434 -0.345212 13 6 0 0.500903 -2.281512 -0.575420 14 1 0 -1.329495 -1.441270 -1.025661 15 1 0 0.506442 -2.913551 -1.441498 16 1 0 1.336189 -2.342681 0.094534 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6779849 2.0206619 1.9355279 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.9116238185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.684867461 A.U. after 11 cycles Convg = 0.2361D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004481415 -0.004997590 -0.002943594 2 6 -0.002077370 0.005807513 0.004305670 3 1 -0.000428045 0.001058439 0.003353746 4 1 0.001668427 -0.002382521 -0.001848280 5 1 0.000297541 -0.002178834 -0.001843358 6 6 0.007904870 -0.000637365 0.001840400 7 6 0.007059660 0.001325763 0.003831948 8 1 -0.002925753 -0.000949579 0.000198695 9 1 -0.000911291 0.002265253 -0.000304524 10 1 -0.002125960 0.000717190 -0.002113561 11 1 -0.000698968 -0.002339328 -0.000305849 12 6 -0.005689829 0.004529692 -0.000911845 13 6 0.001766431 -0.005821817 -0.004423532 14 1 0.001984851 -0.000986823 -0.002763634 15 1 -0.001172774 0.002138571 0.001511599 16 1 -0.000170377 0.002451434 0.002416120 ------------------------------------------------------------------- Cartesian Forces: Max 0.007904870 RMS 0.003060517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005210449 RMS 0.001795310 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.97D-03 DEPred=-8.49D-03 R= 9.40D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9995D-01 Trust test= 9.40D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00243 0.01231 0.01243 Eigenvalues --- 0.02681 0.02681 0.02681 0.02699 0.03993 Eigenvalues --- 0.03997 0.05312 0.05370 0.09164 0.09232 Eigenvalues --- 0.12730 0.12943 0.14597 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21257 0.21986 Eigenvalues --- 0.22001 0.23332 0.27996 0.28519 0.29325 Eigenvalues --- 0.36672 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37426 Eigenvalues --- 0.53930 0.583981000.000001000.000001000.00000 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=-2.25132805D-03 EMin= 2.36819109D-03 Quartic linear search produced a step of 0.14589. Iteration 1 RMS(Cart)= 0.10755634 RMS(Int)= 0.00438222 Iteration 2 RMS(Cart)= 0.00587141 RMS(Int)= 0.00014170 Iteration 3 RMS(Cart)= 0.00001340 RMS(Int)= 0.00014107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014107 ClnCor: largest displacement from symmetrization is 8.14D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49202 -0.00127 -0.01006 0.00562 -0.00444 2.48757 R2 2.02631 0.00157 0.00063 0.00420 0.00483 2.03114 R3 2.89370 -0.00521 -0.00240 -0.01842 -0.02083 2.87288 R4 2.02675 0.00165 0.00069 0.00438 0.00508 2.03183 R5 2.02615 0.00060 0.00060 0.00131 0.00192 2.02807 R6 2.93713 -0.00339 0.00393 -0.01665 -0.01271 2.92442 R7 2.04616 0.00155 0.00352 0.00174 0.00527 2.05143 R8 2.04012 0.00196 0.00264 0.00370 0.00634 2.04646 R9 2.04616 0.00155 0.00352 0.00174 0.00527 2.05143 R10 2.04012 0.00196 0.00264 0.00370 0.00634 2.04646 R11 2.89370 -0.00521 -0.00240 -0.01842 -0.02083 2.87288 R12 2.49202 -0.00127 -0.01006 0.00562 -0.00444 2.48757 R13 2.02631 0.00157 0.00063 0.00420 0.00483 2.03114 R14 2.02615 0.00060 0.00060 0.00131 0.00192 2.02807 R15 2.02675 0.00165 0.00069 0.00438 0.00508 2.03183 A1 2.07663 0.00096 -0.00183 0.01128 0.00918 2.08580 A2 2.15314 0.00282 0.00840 0.00730 0.01543 2.16856 A3 2.05304 -0.00376 -0.00625 -0.01774 -0.02426 2.02878 A4 2.11569 0.00221 0.00311 0.01259 0.01569 2.13138 A5 2.11087 0.00172 0.00240 0.00982 0.01222 2.12309 A6 2.05662 -0.00392 -0.00551 -0.02240 -0.02792 2.02870 A7 1.96162 -0.00163 0.00744 -0.01330 -0.00588 1.95573 A8 1.89343 0.00217 -0.00251 0.02114 0.01851 1.91193 A9 1.91060 0.00022 -0.00001 0.00351 0.00349 1.91408 A10 1.91981 -0.00122 0.00134 -0.01609 -0.01474 1.90507 A11 1.89272 0.00114 -0.00261 0.00914 0.00651 1.89922 A12 1.88419 -0.00067 -0.00386 -0.00422 -0.00815 1.87604 A13 1.91981 -0.00122 0.00134 -0.01609 -0.01474 1.90507 A14 1.89272 0.00114 -0.00261 0.00914 0.00651 1.89922 A15 1.96162 -0.00163 0.00744 -0.01330 -0.00588 1.95573 A16 1.88419 -0.00067 -0.00386 -0.00422 -0.00815 1.87604 A17 1.89343 0.00217 -0.00251 0.02114 0.01851 1.91193 A18 1.91060 0.00022 -0.00001 0.00351 0.00349 1.91408 A19 2.15314 0.00282 0.00840 0.00730 0.01543 2.16856 A20 2.05304 -0.00376 -0.00625 -0.01774 -0.02426 2.02878 A21 2.07663 0.00096 -0.00183 0.01128 0.00918 2.08580 A22 2.11087 0.00172 0.00240 0.00982 0.01222 2.12309 A23 2.11569 0.00221 0.00311 0.01259 0.01569 2.13138 A24 2.05662 -0.00392 -0.00551 -0.02240 -0.02792 2.02870 D1 -3.11498 -0.00039 -0.00171 -0.02300 -0.02496 -3.13994 D2 0.02835 -0.00057 -0.00146 -0.03050 -0.03220 -0.00384 D3 -0.00395 0.00017 0.00502 0.01012 0.01538 0.01143 D4 3.13939 -0.00002 0.00527 0.00262 0.00814 -3.13566 D5 1.12088 -0.00018 0.00514 0.10813 0.11338 1.23426 D6 -1.00583 0.00090 0.00042 0.12242 0.12307 -0.88276 D7 -3.05795 0.00034 0.00659 0.11339 0.12014 -2.93782 D8 -2.05088 0.00044 0.01196 0.14130 0.15304 -1.89785 D9 2.10559 0.00153 0.00725 0.15559 0.16273 2.26832 D10 0.05346 0.00096 0.01341 0.14656 0.15979 0.21326 D11 -3.10466 0.00049 0.00539 0.04493 0.05030 -3.05436 D12 -1.04774 -0.00034 -0.00008 0.03604 0.03593 -1.01181 D13 1.06689 -0.00033 0.00287 0.03819 0.04097 1.10786 D14 -0.99303 0.00131 0.00790 0.05166 0.05964 -0.93339 D15 1.06390 0.00048 0.00244 0.04277 0.04526 1.10916 D16 -3.10466 0.00049 0.00539 0.04493 0.05030 -3.05436 D17 1.06390 0.00048 0.00244 0.04277 0.04526 1.10916 D18 3.12082 -0.00035 -0.00303 0.03389 0.03088 -3.13148 D19 -1.04774 -0.00034 -0.00008 0.03604 0.03593 -1.01181 D20 1.12088 -0.00018 0.00514 0.10813 0.11338 1.23426 D21 -2.05088 0.00044 0.01196 0.14130 0.15304 -1.89785 D22 -1.00583 0.00090 0.00042 0.12242 0.12307 -0.88276 D23 2.10559 0.00153 0.00725 0.15559 0.16273 2.26832 D24 -3.05795 0.00034 0.00659 0.11339 0.12014 -2.93782 D25 0.05346 0.00096 0.01341 0.14656 0.15979 0.21326 D26 3.13939 -0.00002 0.00527 0.00262 0.00814 -3.13566 D27 -0.00395 0.00017 0.00502 0.01012 0.01538 0.01143 D28 0.02835 -0.00057 -0.00146 -0.03050 -0.03220 -0.00384 D29 -3.11498 -0.00039 -0.00171 -0.02300 -0.02496 -3.13994 Item Value Threshold Converged? Maximum Force 0.005210 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.362337 0.001800 NO RMS Displacement 0.106345 0.001200 NO Predicted change in Energy=-1.549027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371102 3.128977 0.737632 2 6 0 0.898026 2.260598 -0.099681 3 1 0 0.987457 3.905936 1.152007 4 1 0 0.320178 1.467990 -0.540039 5 1 0 1.931562 2.309027 -0.384694 6 6 0 -1.081123 3.111492 1.186995 7 6 0 -1.383555 1.921720 2.129250 8 1 0 -1.729399 3.051565 0.318314 9 1 0 -1.313907 4.034269 1.703765 10 1 0 -2.446418 1.902931 2.349319 11 1 0 -1.141086 0.999388 1.616151 12 6 0 -0.596820 2.007231 3.427297 13 6 0 -0.827722 2.889228 4.376818 14 1 0 0.199232 1.295246 3.548299 15 1 0 -0.241898 2.915292 5.275653 16 1 0 -1.613515 3.619106 4.300284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316368 0.000000 3 H 1.074832 2.069265 0.000000 4 H 2.096167 1.075198 3.041687 0.000000 5 H 2.089729 1.073207 2.408921 1.824290 0.000000 6 C 1.520260 2.509300 2.216165 2.765391 3.491479 7 C 2.544188 3.207583 3.242501 3.199012 4.178507 8 H 2.143344 2.775556 2.967541 2.728598 3.801081 9 H 2.142947 3.360205 2.370060 3.780302 4.227433 10 H 3.469747 4.160629 4.151756 4.023880 5.177494 11 H 2.755660 2.948340 3.632375 2.646513 3.893546 12 C 3.070747 3.839054 3.360351 4.107483 4.584220 13 C 3.839054 4.838639 3.837705 5.245290 5.533740 14 H 3.360351 3.837705 3.630319 4.093772 4.415558 15 H 4.584220 5.533740 4.415558 6.019376 6.093522 16 H 4.107483 5.245290 4.093772 5.638722 6.019376 6 7 8 9 10 6 C 0.000000 7 C 1.547535 0.000000 8 H 1.085569 2.162324 0.000000 9 H 1.082940 2.156097 1.748661 0.000000 10 H 2.162324 1.085569 2.440995 2.498384 0.000000 11 H 2.156097 1.082940 2.498384 3.041060 1.748661 12 C 2.544188 1.520260 3.469747 2.755660 2.143344 13 C 3.207583 2.509300 4.160629 2.948340 2.775556 14 H 3.242501 2.216165 4.151756 3.632375 2.967541 15 H 4.178507 3.491479 5.177494 3.893546 3.801081 16 H 3.199012 2.765391 4.023880 2.646513 2.728598 11 12 13 14 15 11 H 0.000000 12 C 2.142947 0.000000 13 C 3.360205 1.316368 0.000000 14 H 2.370060 1.074832 2.069265 0.000000 15 H 4.227433 2.089729 1.073207 2.408921 0.000000 16 H 3.780302 2.096167 1.075198 3.041687 1.824290 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468286 1.462217 -0.362473 2 6 0 -0.468286 2.373566 -0.520906 3 1 0 1.222776 1.341500 -1.118407 4 1 0 -1.241969 2.531069 0.208927 5 1 0 -0.497832 3.005814 -1.387603 6 6 0 0.562410 0.531424 0.835840 7 6 0 -0.562410 -0.531424 0.835840 8 1 0 0.504388 1.111399 1.751658 9 1 0 1.520303 0.026277 0.830657 10 1 0 -0.504388 -1.111399 1.751658 11 1 0 -1.520303 -0.026277 0.830657 12 6 0 -0.468286 -1.462217 -0.362473 13 6 0 0.468286 -2.373566 -0.520906 14 1 0 -1.222776 -1.341500 -1.118407 15 1 0 0.497832 -3.005814 -1.387603 16 1 0 1.241969 -2.531069 0.208927 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2099395 1.9403520 1.8624525 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.5508270247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.686707415 A.U. after 12 cycles Convg = 0.3787D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000613495 0.000300990 0.000964300 2 6 -0.000141948 0.001041162 -0.000553271 3 1 0.000446866 -0.000599622 0.000438599 4 1 -0.000162300 0.000209524 -0.000365538 5 1 0.000180487 -0.000485320 0.000110361 6 6 0.001352089 0.000166630 -0.003006190 7 6 -0.000967642 -0.000148945 0.003151916 8 1 0.000041465 -0.000538167 0.000092016 9 1 -0.000129703 -0.000233386 -0.000231650 10 1 0.000048581 0.000542310 -0.000057884 11 1 -0.000268704 0.000215059 0.000080633 12 6 0.000204822 -0.000319790 -0.001119208 13 6 -0.000388287 -0.001065554 0.000352284 14 1 0.000575190 0.000646639 -0.000051186 15 1 0.000168605 0.000501379 0.000021963 16 1 -0.000346027 -0.000232908 0.000172856 ------------------------------------------------------------------- Cartesian Forces: Max 0.003151916 RMS 0.000800019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001637467 RMS 0.000474187 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.84D-03 DEPred=-1.55D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 8.4853D-01 1.5429D+00 Trust test= 1.19D+00 RLast= 5.14D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00237 0.00255 0.01250 0.01317 Eigenvalues --- 0.02679 0.02681 0.02681 0.02790 0.04010 Eigenvalues --- 0.04053 0.05335 0.05485 0.09095 0.09142 Eigenvalues --- 0.12704 0.13315 0.15690 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.17126 0.21962 0.22000 Eigenvalues --- 0.22440 0.23303 0.27762 0.28519 0.32028 Eigenvalues --- 0.37121 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37364 0.37573 Eigenvalues --- 0.53930 0.584291000.000001000.000001000.00000 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=-2.54096846D-03 EMin= 1.02788419D-03 Quartic linear search produced a step of 0.91213. Iteration 1 RMS(Cart)= 0.14459996 RMS(Int)= 0.04758884 Iteration 2 RMS(Cart)= 0.07387405 RMS(Int)= 0.00246149 Iteration 3 RMS(Cart)= 0.00360255 RMS(Int)= 0.00015061 Iteration 4 RMS(Cart)= 0.00000421 RMS(Int)= 0.00015059 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015059 ClnCor: largest displacement from symmetrization is 1.90D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48757 -0.00004 -0.00405 0.00436 0.00031 2.48788 R2 2.03114 -0.00001 0.00441 -0.00078 0.00363 2.03476 R3 2.87288 -0.00045 -0.01900 0.00101 -0.01799 2.85489 R4 2.03183 0.00008 0.00463 -0.00050 0.00413 2.03596 R5 2.02807 0.00012 0.00175 0.00000 0.00175 2.02982 R6 2.92442 0.00164 -0.01160 0.00748 -0.00412 2.92030 R7 2.05143 -0.00007 0.00480 -0.00220 0.00260 2.05403 R8 2.04646 -0.00028 0.00578 -0.00273 0.00305 2.04951 R9 2.05143 -0.00007 0.00480 -0.00220 0.00260 2.05403 R10 2.04646 -0.00028 0.00578 -0.00273 0.00305 2.04951 R11 2.87288 -0.00045 -0.01900 0.00101 -0.01799 2.85489 R12 2.48757 -0.00004 -0.00405 0.00436 0.00031 2.48788 R13 2.03114 -0.00001 0.00441 -0.00078 0.00363 2.03476 R14 2.02807 0.00012 0.00175 0.00000 0.00175 2.02982 R15 2.03183 0.00008 0.00463 -0.00050 0.00413 2.03596 A1 2.08580 -0.00015 0.00837 -0.00178 0.00629 2.09209 A2 2.16856 -0.00035 0.01407 -0.00708 0.00671 2.17527 A3 2.02878 0.00050 -0.02213 0.00895 -0.01346 2.01532 A4 2.13138 -0.00023 0.01431 -0.00481 0.00949 2.14087 A5 2.12309 0.00042 0.01115 0.00127 0.01240 2.13549 A6 2.02870 -0.00019 -0.02547 0.00354 -0.02194 2.00676 A7 1.95573 -0.00004 -0.00537 -0.00303 -0.00839 1.94734 A8 1.91193 0.00007 0.01688 0.00479 0.02163 1.93357 A9 1.91408 0.00014 0.00318 -0.00339 -0.00029 1.91379 A10 1.90507 0.00036 -0.01345 0.00836 -0.00503 1.90003 A11 1.89922 -0.00062 0.00593 -0.01093 -0.00502 1.89420 A12 1.87604 0.00009 -0.00744 0.00448 -0.00307 1.87297 A13 1.90507 0.00036 -0.01345 0.00836 -0.00503 1.90003 A14 1.89922 -0.00062 0.00593 -0.01093 -0.00502 1.89420 A15 1.95573 -0.00004 -0.00537 -0.00303 -0.00839 1.94734 A16 1.87604 0.00009 -0.00744 0.00448 -0.00307 1.87297 A17 1.91193 0.00007 0.01688 0.00479 0.02163 1.93357 A18 1.91408 0.00014 0.00318 -0.00339 -0.00029 1.91379 A19 2.16856 -0.00035 0.01407 -0.00708 0.00671 2.17527 A20 2.02878 0.00050 -0.02213 0.00895 -0.01346 2.01532 A21 2.08580 -0.00015 0.00837 -0.00178 0.00629 2.09209 A22 2.12309 0.00042 0.01115 0.00127 0.01240 2.13549 A23 2.13138 -0.00023 0.01431 -0.00481 0.00949 2.14087 A24 2.02870 -0.00019 -0.02547 0.00354 -0.02194 2.00676 D1 -3.13994 0.00040 -0.02276 0.02310 0.00007 -3.13987 D2 -0.00384 0.00038 -0.02937 0.02283 -0.00680 -0.01065 D3 0.01143 0.00037 0.01403 0.01178 0.02607 0.03750 D4 -3.13566 0.00034 0.00742 0.01151 0.01919 -3.11647 D5 1.23426 0.00118 0.10342 0.19783 0.30140 1.53566 D6 -0.88276 0.00070 0.11226 0.18595 0.29846 -0.58429 D7 -2.93782 0.00046 0.10958 0.17968 0.28941 -2.64841 D8 -1.89785 0.00115 0.13959 0.18690 0.32627 -1.57158 D9 2.26832 0.00068 0.14843 0.17502 0.32333 2.59166 D10 0.21326 0.00043 0.14575 0.16875 0.31428 0.52754 D11 -3.05436 -0.00012 0.04588 -0.02646 0.01943 -3.03493 D12 -1.01181 -0.00016 0.03277 -0.02257 0.01019 -1.00161 D13 1.10786 -0.00043 0.03737 -0.03627 0.00111 1.10897 D14 -0.93339 0.00019 0.05440 -0.01665 0.03775 -0.89564 D15 1.10916 0.00015 0.04128 -0.01276 0.02852 1.13767 D16 -3.05436 -0.00012 0.04588 -0.02646 0.01943 -3.03493 D17 1.10916 0.00015 0.04128 -0.01276 0.02852 1.13767 D18 -3.13148 0.00012 0.02817 -0.00888 0.01928 -3.11220 D19 -1.01181 -0.00016 0.03277 -0.02257 0.01019 -1.00161 D20 1.23426 0.00118 0.10342 0.19783 0.30140 1.53566 D21 -1.89785 0.00115 0.13959 0.18690 0.32627 -1.57158 D22 -0.88276 0.00070 0.11226 0.18595 0.29846 -0.58429 D23 2.26832 0.00068 0.14843 0.17502 0.32333 2.59166 D24 -2.93782 0.00046 0.10958 0.17968 0.28941 -2.64841 D25 0.21326 0.00043 0.14575 0.16875 0.31428 0.52754 D26 -3.13566 0.00034 0.00742 0.01151 0.01919 -3.11647 D27 0.01143 0.00037 0.01403 0.01178 0.02607 0.03750 D28 -0.00384 0.00038 -0.02937 0.02283 -0.00680 -0.01065 D29 -3.13994 0.00040 -0.02276 0.02310 0.00007 -3.13987 Item Value Threshold Converged? Maximum Force 0.001637 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.665422 0.001800 NO RMS Displacement 0.213962 0.001200 NO Predicted change in Energy=-2.267489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427581 3.002295 0.728733 2 6 0 0.875706 2.271226 -0.270253 3 1 0 1.116050 3.581121 1.320647 4 1 0 0.227380 1.676542 -0.892165 5 1 0 1.916585 2.232623 -0.532640 6 6 0 -1.018184 3.070687 1.161662 7 6 0 -1.356672 1.966656 2.188630 8 1 0 -1.681964 2.970867 0.306744 9 1 0 -1.218063 4.035679 1.614541 10 1 0 -2.425189 1.986788 2.386915 11 1 0 -1.128554 1.002964 1.746456 12 6 0 -0.570775 2.137710 3.467477 13 6 0 -0.956365 2.871655 4.490167 14 1 0 0.380597 1.634319 3.497149 15 1 0 -0.357086 2.985709 5.374261 16 1 0 -1.898932 3.393155 4.509046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316530 0.000000 3 H 1.076751 2.074742 0.000000 4 H 2.103571 1.077381 3.051835 0.000000 5 H 2.097759 1.074135 2.427752 1.814359 0.000000 6 C 1.510742 2.505262 2.200176 2.777278 3.490829 7 C 2.527331 3.335023 3.078026 3.476303 4.265005 8 H 2.151567 2.713688 3.037975 2.599664 3.768174 9 H 2.135575 3.324095 2.396054 3.733417 4.205641 10 H 3.452408 4.247041 4.027307 4.229035 5.237867 11 H 2.730319 3.113304 3.444772 3.042134 3.997401 12 C 3.040550 4.010082 3.088316 4.456030 4.711360 13 C 4.010082 5.136010 3.852805 5.639064 5.821581 14 H 3.088316 3.852805 3.011327 4.392190 4.353898 15 H 4.711360 5.821581 4.353898 6.428344 6.374026 16 H 4.456030 5.639064 4.392190 6.053184 6.428344 6 7 8 9 10 6 C 0.000000 7 C 1.545355 0.000000 8 H 1.086946 2.157718 0.000000 9 H 1.084555 2.151661 1.749103 0.000000 10 H 2.157718 1.086946 2.418244 2.500334 0.000000 11 H 2.151661 1.084555 2.500334 3.036902 1.749103 12 C 2.527331 1.510742 3.452408 2.730319 2.151567 13 C 3.335023 2.505262 4.247041 3.113304 2.713688 14 H 3.078026 2.200176 4.027307 3.444772 3.037975 15 H 4.265005 3.490829 5.237867 3.997401 3.768174 16 H 3.476303 2.777278 4.229035 3.042134 2.599664 11 12 13 14 15 11 H 0.000000 12 C 2.135575 0.000000 13 C 3.324095 1.316530 0.000000 14 H 2.396054 1.076751 2.074742 0.000000 15 H 4.205641 2.097759 1.074135 2.427752 0.000000 16 H 3.733417 2.103571 1.077381 3.051835 1.814359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256608 1.498462 -0.404152 2 6 0 -1.397625 2.154367 -0.437622 3 1 0 0.366020 1.460497 -1.281811 4 1 0 -2.054200 2.222729 0.413840 5 1 0 -1.737867 2.671492 -1.315450 6 6 0 0.256608 0.728823 0.790254 7 6 0 -0.256608 -0.728823 0.790254 8 1 0 -0.046774 1.208217 1.717397 9 1 0 1.340934 0.712453 0.775141 10 1 0 0.046774 -1.208217 1.717397 11 1 0 -1.340934 -0.712453 0.775141 12 6 0 0.256608 -1.498462 -0.404152 13 6 0 1.397625 -2.154367 -0.437622 14 1 0 -0.366020 -1.460497 -1.281811 15 1 0 1.737867 -2.671492 -1.315450 16 1 0 2.054200 -2.222729 0.413840 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3385258 1.8102864 1.7180124 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.4434541107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.689439890 A.U. after 13 cycles Convg = 0.2445D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001720349 0.000266935 -0.000003642 2 6 0.000348168 -0.000628640 -0.003486771 3 1 0.000409931 -0.001377319 -0.000860600 4 1 -0.001072228 0.001679585 0.001969528 5 1 0.000186920 0.000841089 0.001787982 6 6 -0.002270244 0.002651464 -0.004230587 7 6 -0.004278711 -0.002952729 0.001748187 8 1 0.002663064 -0.001045845 -0.000305287 9 1 -0.000146296 -0.000532268 0.000050939 10 1 0.001699371 0.001246526 0.001958880 11 1 -0.000118101 0.000520105 -0.000151160 12 6 0.001301561 -0.000127921 0.001149106 13 6 -0.002097904 0.000548149 0.002823528 14 1 -0.000374395 0.001378953 0.000874070 15 1 0.001389888 -0.000768552 -0.001190289 16 1 0.000638628 -0.001699531 -0.002133886 ------------------------------------------------------------------- Cartesian Forces: Max 0.004278711 RMS 0.001695187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005103082 RMS 0.001288264 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.73D-03 DEPred=-2.27D-03 R= 1.21D+00 SS= 1.41D+00 RLast= 1.08D+00 DXNew= 1.4270D+00 3.2275D+00 Trust test= 1.21D+00 RLast= 1.08D+00 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00237 0.00261 0.01264 0.01333 Eigenvalues --- 0.02681 0.02682 0.02690 0.02775 0.04051 Eigenvalues --- 0.04383 0.05368 0.05616 0.08994 0.09167 Eigenvalues --- 0.12654 0.13261 0.15946 0.15994 0.16000 Eigenvalues --- 0.16000 0.16269 0.18794 0.21945 0.22001 Eigenvalues --- 0.22762 0.23661 0.27641 0.28519 0.34459 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37343 0.37401 0.40877 Eigenvalues --- 0.53930 0.608091000.000001000.000001000.00000 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=-8.66408438D-04 EMin= 3.68417477D-04 Quartic linear search produced a step of 0.53564. Iteration 1 RMS(Cart)= 0.12409835 RMS(Int)= 0.02806856 Iteration 2 RMS(Cart)= 0.04063073 RMS(Int)= 0.00079323 Iteration 3 RMS(Cart)= 0.00122329 RMS(Int)= 0.00003644 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00003644 ClnCor: largest displacement from symmetrization is 1.22D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48788 -0.00144 0.00016 -0.00097 -0.00081 2.48707 R2 2.03476 -0.00095 0.00194 -0.00102 0.00092 2.03569 R3 2.85489 0.00166 -0.00963 -0.00113 -0.01077 2.84412 R4 2.03596 -0.00142 0.00221 -0.00240 -0.00019 2.03577 R5 2.02982 -0.00029 0.00094 -0.00034 0.00059 2.03042 R6 2.92030 0.00510 -0.00221 0.01168 0.00947 2.92977 R7 2.05403 -0.00129 0.00139 -0.00293 -0.00153 2.05250 R8 2.04951 -0.00043 0.00163 0.00060 0.00223 2.05175 R9 2.05403 -0.00129 0.00139 -0.00293 -0.00153 2.05250 R10 2.04951 -0.00043 0.00163 0.00060 0.00223 2.05175 R11 2.85489 0.00166 -0.00963 -0.00113 -0.01077 2.84412 R12 2.48788 -0.00144 0.00016 -0.00097 -0.00081 2.48707 R13 2.03476 -0.00095 0.00194 -0.00102 0.00092 2.03569 R14 2.02982 -0.00029 0.00094 -0.00034 0.00059 2.03042 R15 2.03596 -0.00142 0.00221 -0.00240 -0.00019 2.03577 A1 2.09209 -0.00061 0.00337 -0.00058 0.00271 2.09480 A2 2.17527 -0.00124 0.00359 -0.00252 0.00100 2.17627 A3 2.01532 0.00186 -0.00721 0.00309 -0.00419 2.01113 A4 2.14087 -0.00198 0.00508 -0.00788 -0.00280 2.13807 A5 2.13549 -0.00094 0.00664 -0.00285 0.00379 2.13928 A6 2.00676 0.00292 -0.01175 0.01078 -0.00097 2.00579 A7 1.94734 0.00134 -0.00449 -0.00036 -0.00486 1.94248 A8 1.93357 -0.00198 0.01159 -0.01137 0.00020 1.93377 A9 1.91379 0.00019 -0.00016 0.00401 0.00380 1.91759 A10 1.90003 0.00099 -0.00270 0.00224 -0.00044 1.89959 A11 1.89420 -0.00129 -0.00269 -0.00192 -0.00463 1.88957 A12 1.87297 0.00074 -0.00164 0.00788 0.00620 1.87917 A13 1.90003 0.00099 -0.00270 0.00224 -0.00044 1.89959 A14 1.89420 -0.00129 -0.00269 -0.00192 -0.00463 1.88957 A15 1.94734 0.00134 -0.00449 -0.00036 -0.00486 1.94248 A16 1.87297 0.00074 -0.00164 0.00788 0.00620 1.87917 A17 1.93357 -0.00198 0.01159 -0.01137 0.00020 1.93377 A18 1.91379 0.00019 -0.00016 0.00401 0.00380 1.91759 A19 2.17527 -0.00124 0.00359 -0.00252 0.00100 2.17627 A20 2.01532 0.00186 -0.00721 0.00309 -0.00419 2.01113 A21 2.09209 -0.00061 0.00337 -0.00058 0.00271 2.09480 A22 2.13549 -0.00094 0.00664 -0.00285 0.00379 2.13928 A23 2.14087 -0.00198 0.00508 -0.00788 -0.00280 2.13807 A24 2.00676 0.00292 -0.01175 0.01078 -0.00097 2.00579 D1 -3.13987 0.00030 0.00004 0.00063 0.00061 -3.13925 D2 -0.01065 0.00051 -0.00364 0.00644 0.00274 -0.00791 D3 0.03750 0.00008 0.01396 0.00093 0.01495 0.05245 D4 -3.11647 0.00030 0.01028 0.00675 0.01708 -3.09939 D5 1.53566 0.00129 0.16144 0.09566 0.25714 1.79280 D6 -0.58429 0.00049 0.15987 0.10096 0.26089 -0.32341 D7 -2.64841 0.00067 0.15502 0.09569 0.25073 -2.39768 D8 -1.57158 0.00113 0.17476 0.09601 0.27074 -1.30084 D9 2.59166 0.00033 0.17319 0.10132 0.27449 2.86614 D10 0.52754 0.00051 0.16834 0.09605 0.26433 0.79187 D11 -3.03493 -0.00036 0.01041 -0.04497 -0.03456 -3.06948 D12 -1.00161 0.00035 0.00546 -0.03544 -0.02998 -1.03159 D13 1.10897 0.00058 0.00059 -0.03194 -0.03132 1.07765 D14 -0.89564 -0.00131 0.02022 -0.05801 -0.03779 -0.93343 D15 1.13767 -0.00059 0.01527 -0.04847 -0.03321 1.10447 D16 -3.03493 -0.00036 0.01041 -0.04497 -0.03456 -3.06948 D17 1.13767 -0.00059 0.01527 -0.04847 -0.03321 1.10447 D18 -3.11220 0.00013 0.01033 -0.03894 -0.02863 -3.14082 D19 -1.00161 0.00035 0.00546 -0.03544 -0.02998 -1.03159 D20 1.53566 0.00129 0.16144 0.09566 0.25714 1.79280 D21 -1.57158 0.00113 0.17476 0.09601 0.27074 -1.30084 D22 -0.58429 0.00049 0.15987 0.10096 0.26089 -0.32341 D23 2.59166 0.00033 0.17319 0.10132 0.27449 2.86614 D24 -2.64841 0.00067 0.15502 0.09569 0.25073 -2.39768 D25 0.52754 0.00051 0.16834 0.09605 0.26433 0.79187 D26 -3.11647 0.00030 0.01028 0.00675 0.01708 -3.09939 D27 0.03750 0.00008 0.01396 0.00093 0.01495 0.05245 D28 -0.01065 0.00051 -0.00364 0.00644 0.00274 -0.00791 D29 -3.13987 0.00030 0.00004 0.00063 0.00061 -3.13925 Item Value Threshold Converged? Maximum Force 0.005103 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.560482 0.001800 NO RMS Displacement 0.162060 0.001200 NO Predicted change in Energy=-2.087850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457025 2.894521 0.726750 2 6 0 0.880971 2.297713 -0.366966 3 1 0 1.166344 3.290943 1.433970 4 1 0 0.207340 1.889012 -1.101622 5 1 0 1.924358 2.189243 -0.599393 6 6 0 -0.988330 3.027222 1.124859 7 6 0 -1.362256 2.011238 2.234632 8 1 0 -1.639804 2.868789 0.270358 9 1 0 -1.176870 4.027763 1.501948 10 1 0 -2.426030 2.090766 2.438965 11 1 0 -1.172976 1.010731 1.857824 12 6 0 -0.558790 2.247389 3.485164 13 6 0 -1.014302 2.842745 4.566914 14 1 0 0.469771 1.930914 3.436692 15 1 0 -0.398941 3.027521 5.428094 16 1 0 -2.035397 3.173485 4.659180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316102 0.000000 3 H 1.077239 2.076370 0.000000 4 H 2.101508 1.077282 3.051938 0.000000 5 H 2.099794 1.074450 2.433699 1.813980 0.000000 6 C 1.505043 2.500403 2.192652 2.771709 3.486977 7 C 2.522634 3.447093 2.944915 3.689060 4.343410 8 H 2.146078 2.662070 3.067030 2.500846 3.731152 9 H 2.134194 3.274236 2.457271 3.642646 4.172937 10 H 3.448146 4.341927 3.918621 4.417137 5.307277 11 H 2.735855 3.290093 3.294152 3.381564 4.125565 12 C 3.009902 4.112706 2.876194 4.664118 4.780482 13 C 4.112706 5.313407 3.843363 5.876591 5.979424 14 H 2.876194 3.843363 2.519085 4.546089 4.297969 15 H 4.780482 5.979424 4.297969 6.655898 6.513910 16 H 4.664118 5.876591 4.546089 6.313999 6.655898 6 7 8 9 10 6 C 0.000000 7 C 1.550368 0.000000 8 H 1.086136 2.161204 0.000000 9 H 1.085737 2.153502 1.753381 0.000000 10 H 2.161204 1.086136 2.434405 2.488043 0.000000 11 H 2.153502 1.085737 2.488043 3.037951 1.753381 12 C 2.522634 1.505043 3.448146 2.735855 2.146078 13 C 3.447093 2.500403 4.341927 3.290093 2.662070 14 H 2.944915 2.192652 3.918621 3.294152 3.067030 15 H 4.343410 3.486977 5.307277 4.125565 3.731152 16 H 3.689060 2.771709 4.417137 3.381564 2.500846 11 12 13 14 15 11 H 0.000000 12 C 2.134194 0.000000 13 C 3.274236 1.316102 0.000000 14 H 2.457271 1.077239 2.076370 0.000000 15 H 4.172937 2.099794 1.074450 2.433699 0.000000 16 H 3.642646 2.101508 1.077282 3.051938 1.813980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305581 1.473600 -0.424810 2 6 0 -0.305581 2.639071 -0.407915 3 1 0 0.667424 1.068173 -1.354940 4 1 0 -0.681183 3.082635 0.499118 5 1 0 -0.459622 3.224361 -1.295693 6 6 0 0.501153 0.591402 0.778781 7 6 0 -0.501153 -0.591402 0.778781 8 1 0 0.375013 1.157993 1.696798 9 1 0 1.507736 0.184443 0.778385 10 1 0 -0.375013 -1.157993 1.696798 11 1 0 -1.507736 -0.184443 0.778385 12 6 0 -0.305581 -1.473600 -0.424810 13 6 0 0.305581 -2.639071 -0.407915 14 1 0 -0.667424 -1.068173 -1.354940 15 1 0 0.459622 -3.224361 -1.295693 16 1 0 0.681183 -3.082635 0.499118 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1903445 1.7398173 1.6278328 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7921100991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.690944420 A.U. after 12 cycles Convg = 0.8442D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002446028 -0.001213547 -0.000286421 2 6 0.000818047 -0.000725974 -0.004215741 3 1 0.000325317 -0.000355353 -0.002093012 4 1 -0.000862056 0.001012327 0.002497477 5 1 0.000028396 0.001265441 0.001928542 6 6 -0.003444225 0.002507560 -0.001769275 7 6 -0.003536977 -0.002828709 -0.000876969 8 1 0.002267941 -0.000473631 -0.000314367 9 1 -0.000008281 -0.000478810 -0.000078839 10 1 0.001444743 0.000644422 0.001721670 11 1 -0.000096783 0.000473977 0.000039014 12 6 0.001536585 0.001396755 0.001796041 13 6 -0.002237736 0.000660665 0.003677604 14 1 -0.001170828 0.000316457 0.001772519 15 1 0.001398781 -0.001199789 -0.001387566 16 1 0.001091048 -0.001001793 -0.002410677 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215741 RMS 0.001725171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004487468 RMS 0.001551546 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.50D-03 DEPred=-2.09D-03 R= 7.21D-01 SS= 1.41D+00 RLast= 9.18D-01 DXNew= 2.4000D+00 2.7535D+00 Trust test= 7.21D-01 RLast= 9.18D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00237 0.00286 0.01270 0.01421 Eigenvalues --- 0.02681 0.02682 0.02684 0.02783 0.04096 Eigenvalues --- 0.04557 0.05392 0.05498 0.08928 0.09094 Eigenvalues --- 0.12613 0.12742 0.15629 0.15989 0.16000 Eigenvalues --- 0.16000 0.16036 0.16265 0.21898 0.21953 Eigenvalues --- 0.22003 0.24187 0.27279 0.28519 0.30188 Eigenvalues --- 0.36891 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37378 0.37501 Eigenvalues --- 0.53930 0.580451000.000001000.000001000.00000 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=-1.04256526D-03 EMin= 1.79144287D-03 Quartic linear search produced a step of 0.08051. Iteration 1 RMS(Cart)= 0.07915229 RMS(Int)= 0.00130678 Iteration 2 RMS(Cart)= 0.00264563 RMS(Int)= 0.00013432 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00013432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013432 ClnCor: largest displacement from symmetrization is 6.07D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48707 -0.00088 -0.00007 0.00106 0.00100 2.48807 R2 2.03569 -0.00129 0.00007 -0.00304 -0.00296 2.03272 R3 2.84412 0.00322 -0.00087 0.00759 0.00673 2.85084 R4 2.03577 -0.00155 -0.00002 -0.00395 -0.00397 2.03180 R5 2.03042 -0.00052 0.00005 -0.00125 -0.00120 2.02922 R6 2.92977 0.00449 0.00076 0.01610 0.01687 2.94664 R7 2.05250 -0.00104 -0.00012 -0.00384 -0.00397 2.04853 R8 2.05175 -0.00047 0.00018 -0.00111 -0.00093 2.05082 R9 2.05250 -0.00104 -0.00012 -0.00384 -0.00397 2.04853 R10 2.05175 -0.00047 0.00018 -0.00111 -0.00093 2.05082 R11 2.84412 0.00322 -0.00087 0.00759 0.00673 2.85084 R12 2.48707 -0.00088 -0.00007 0.00106 0.00100 2.48807 R13 2.03569 -0.00129 0.00007 -0.00304 -0.00296 2.03272 R14 2.03042 -0.00052 0.00005 -0.00125 -0.00120 2.02922 R15 2.03577 -0.00155 -0.00002 -0.00395 -0.00397 2.03180 A1 2.09480 -0.00128 0.00022 -0.00578 -0.00595 2.08885 A2 2.17627 -0.00064 0.00008 -0.00355 -0.00386 2.17241 A3 2.01113 0.00195 -0.00034 0.01152 0.01079 2.02192 A4 2.13807 -0.00167 -0.00023 -0.01072 -0.01095 2.12712 A5 2.13928 -0.00144 0.00031 -0.00751 -0.00720 2.13208 A6 2.00579 0.00311 -0.00008 0.01825 0.01817 2.02396 A7 1.94248 0.00420 -0.00039 0.01551 0.01509 1.95757 A8 1.93377 -0.00292 0.00002 -0.02225 -0.02220 1.91156 A9 1.91759 -0.00062 0.00031 0.00432 0.00455 1.92215 A10 1.89959 -0.00021 -0.00004 -0.00155 -0.00152 1.89807 A11 1.88957 -0.00141 -0.00037 -0.00070 -0.00115 1.88842 A12 1.87917 0.00088 0.00050 0.00475 0.00525 1.88442 A13 1.89959 -0.00021 -0.00004 -0.00155 -0.00152 1.89807 A14 1.88957 -0.00141 -0.00037 -0.00070 -0.00115 1.88842 A15 1.94248 0.00420 -0.00039 0.01551 0.01509 1.95757 A16 1.87917 0.00088 0.00050 0.00475 0.00525 1.88442 A17 1.93377 -0.00292 0.00002 -0.02225 -0.02220 1.91156 A18 1.91759 -0.00062 0.00031 0.00432 0.00455 1.92215 A19 2.17627 -0.00064 0.00008 -0.00355 -0.00386 2.17241 A20 2.01113 0.00195 -0.00034 0.01152 0.01079 2.02192 A21 2.09480 -0.00128 0.00022 -0.00578 -0.00595 2.08885 A22 2.13928 -0.00144 0.00031 -0.00751 -0.00720 2.13208 A23 2.13807 -0.00167 -0.00023 -0.01072 -0.01095 2.12712 A24 2.00579 0.00311 -0.00008 0.01825 0.01817 2.02396 D1 -3.13925 0.00019 0.00005 0.02039 0.02030 -3.11895 D2 -0.00791 0.00028 0.00022 0.02313 0.02322 0.01531 D3 0.05245 -0.00069 0.00120 -0.03545 -0.03411 0.01834 D4 -3.09939 -0.00060 0.00138 -0.03271 -0.03119 -3.13059 D5 1.79280 0.00054 0.02070 0.06531 0.08605 1.87885 D6 -0.32341 -0.00005 0.02100 0.07199 0.09312 -0.23029 D7 -2.39768 0.00107 0.02019 0.07722 0.09753 -2.30015 D8 -1.30084 -0.00022 0.02180 0.01229 0.03394 -1.26690 D9 2.86614 -0.00081 0.02210 0.01897 0.04101 2.90715 D10 0.79187 0.00031 0.02128 0.02420 0.04541 0.83729 D11 -3.06948 0.00029 -0.00278 0.02980 0.02703 -3.04245 D12 -1.03159 0.00045 -0.00241 0.03422 0.03181 -0.99978 D13 1.07765 0.00137 -0.00252 0.04869 0.04618 1.12383 D14 -0.93343 -0.00078 -0.00304 0.01092 0.00788 -0.92555 D15 1.10447 -0.00062 -0.00267 0.01534 0.01266 1.11712 D16 -3.06948 0.00029 -0.00278 0.02980 0.02703 -3.04245 D17 1.10447 -0.00062 -0.00267 0.01534 0.01266 1.11712 D18 -3.14082 -0.00046 -0.00230 0.01976 0.01743 -3.12339 D19 -1.03159 0.00045 -0.00241 0.03422 0.03181 -0.99978 D20 1.79280 0.00054 0.02070 0.06531 0.08605 1.87885 D21 -1.30084 -0.00022 0.02180 0.01229 0.03394 -1.26690 D22 -0.32341 -0.00005 0.02100 0.07199 0.09312 -0.23029 D23 2.86614 -0.00081 0.02210 0.01897 0.04101 2.90715 D24 -2.39768 0.00107 0.02019 0.07722 0.09753 -2.30015 D25 0.79187 0.00031 0.02128 0.02420 0.04541 0.83729 D26 -3.09939 -0.00060 0.00138 -0.03271 -0.03119 -3.13059 D27 0.05245 -0.00069 0.00120 -0.03545 -0.03411 0.01834 D28 -0.00791 0.00028 0.00022 0.02313 0.02322 0.01531 D29 -3.13925 0.00019 0.00005 0.02039 0.02030 -3.11895 Item Value Threshold Converged? Maximum Force 0.004487 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.214434 0.001800 NO RMS Displacement 0.077653 0.001200 NO Predicted change in Energy=-5.781967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489032 2.848605 0.690057 2 6 0 0.868126 2.305648 -0.447923 3 1 0 1.230117 3.212336 1.379667 4 1 0 0.157273 1.949343 -1.171629 5 1 0 1.903117 2.197578 -0.712866 6 6 0 -0.947358 3.013778 1.120614 7 6 0 -1.335599 2.027794 2.264512 8 1 0 -1.601633 2.840185 0.273900 9 1 0 -1.117546 4.025921 1.473260 10 1 0 -2.397526 2.122438 2.460695 11 1 0 -1.147879 1.016457 1.918512 12 6 0 -0.562893 2.294589 3.532434 13 6 0 -1.076806 2.831344 4.619310 14 1 0 0.475073 2.012698 3.517178 15 1 0 -0.489186 3.014057 5.499309 16 1 0 -2.114198 3.107226 4.680339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316629 0.000000 3 H 1.075671 2.072005 0.000000 4 H 2.093946 1.075182 3.042245 0.000000 5 H 2.095630 1.073815 2.421024 1.822102 0.000000 6 C 1.508602 2.501547 2.201802 2.758190 3.486121 7 C 2.545961 3.505839 2.961248 3.747251 4.402600 8 H 2.131699 2.628016 3.062682 2.444770 3.697286 9 H 2.140228 3.254716 2.486403 3.596217 4.152877 10 H 3.463336 4.376998 3.939073 4.444181 5.345341 11 H 2.746880 3.365458 3.281326 3.481763 4.198544 12 C 3.081004 4.229796 2.948143 4.771378 4.910518 13 C 4.229796 5.453070 3.995289 5.986306 6.141148 14 H 2.948143 3.995289 2.564796 4.699992 4.468419 15 H 4.910518 6.141148 4.468419 6.786232 6.706778 16 H 4.771378 5.986306 4.699992 6.383244 6.786232 6 7 8 9 10 6 C 0.000000 7 C 1.559294 0.000000 8 H 1.084037 2.166400 0.000000 9 H 1.085245 2.160125 1.754644 0.000000 10 H 2.166400 1.084037 2.435299 2.497324 0.000000 11 H 2.160125 1.085245 2.497324 3.042375 1.754644 12 C 2.545961 1.508602 3.463336 2.746880 2.131699 13 C 3.505839 2.501547 4.376998 3.365458 2.628016 14 H 2.961248 2.201802 3.939073 3.281326 3.062682 15 H 4.402600 3.486121 5.345341 4.198544 3.697286 16 H 3.747251 2.758190 4.444181 3.481763 2.444770 11 12 13 14 15 11 H 0.000000 12 C 2.140228 0.000000 13 C 3.254716 1.316629 0.000000 14 H 2.486403 1.075671 2.072005 0.000000 15 H 4.152877 2.095630 1.073815 2.421024 0.000000 16 H 3.596217 2.093946 1.075182 3.042245 1.822102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272184 1.516266 -0.437396 2 6 0 -0.272184 2.712915 -0.365239 3 1 0 0.596573 1.135185 -1.389561 4 1 0 -0.589992 3.136616 0.570438 5 1 0 -0.419769 3.327012 -1.233676 6 6 0 0.491422 0.605271 0.744933 7 6 0 -0.491422 -0.605271 0.744933 8 1 0 0.355304 1.164658 1.663462 9 1 0 1.505399 0.218595 0.735550 10 1 0 -0.355304 -1.164658 1.663462 11 1 0 -1.505399 -0.218595 0.735550 12 6 0 -0.272184 -1.516266 -0.437396 13 6 0 0.272184 -2.712915 -0.365239 14 1 0 -0.596573 -1.135185 -1.389561 15 1 0 0.419769 -3.327012 -1.233676 16 1 0 0.589992 -3.136616 0.570438 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8576064 1.6617419 1.5615627 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.5308760828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691460370 A.U. after 11 cycles Convg = 0.3415D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000799999 0.001777569 -0.000722483 2 6 -0.000137593 -0.000240748 -0.000564550 3 1 0.000404925 -0.000975154 0.000219109 4 1 -0.000172881 -0.000124461 0.000485981 5 1 -0.000094978 0.000336486 0.000689601 6 6 -0.001180463 -0.001603733 0.001324643 7 6 -0.000132384 0.001543339 -0.001822281 8 1 -0.000272634 -0.000219841 -0.000284869 9 1 0.000352223 -0.000129843 -0.000209116 10 1 -0.000409385 0.000188467 0.000026349 11 1 0.000113800 0.000151281 0.000385763 12 6 0.000261116 -0.001728755 0.001124702 13 6 -0.000495437 0.000211627 0.000324598 14 1 0.000368545 0.001010735 0.000074077 15 1 0.000412479 -0.000321880 -0.000569251 16 1 0.000182667 0.000124911 -0.000482272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822281 RMS 0.000732239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001509365 RMS 0.000385960 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -5.16D-04 DEPred=-5.78D-04 R= 8.92D-01 SS= 1.41D+00 RLast= 2.77D-01 DXNew= 4.0363D+00 8.3133D-01 Trust test= 8.92D-01 RLast= 2.77D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00283 0.01256 0.01749 Eigenvalues --- 0.02681 0.02681 0.02682 0.02764 0.04025 Eigenvalues --- 0.04673 0.05370 0.05451 0.09066 0.09142 Eigenvalues --- 0.12699 0.13010 0.13829 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16278 0.21595 0.21985 Eigenvalues --- 0.22000 0.23816 0.27573 0.28519 0.30303 Eigenvalues --- 0.36837 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37306 0.37384 0.37465 Eigenvalues --- 0.53930 0.575241000.000001000.000001000.00000 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=-1.63962621D-04 EMin= 1.84014721D-03 Quartic linear search produced a step of -0.02777. Iteration 1 RMS(Cart)= 0.02068631 RMS(Int)= 0.00026082 Iteration 2 RMS(Cart)= 0.00028045 RMS(Int)= 0.00002341 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002341 ClnCor: largest displacement from symmetrization is 1.98D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48807 -0.00063 -0.00003 -0.00022 -0.00025 2.48782 R2 2.03272 0.00009 0.00008 -0.00026 -0.00018 2.03255 R3 2.85084 0.00065 -0.00019 0.00296 0.00277 2.85362 R4 2.03180 -0.00017 0.00011 -0.00109 -0.00098 2.03082 R5 2.02922 -0.00030 0.00003 -0.00100 -0.00096 2.02825 R6 2.94664 -0.00151 -0.00047 -0.00229 -0.00276 2.94388 R7 2.04853 0.00042 0.00011 0.00027 0.00038 2.04891 R8 2.05082 -0.00024 0.00003 -0.00075 -0.00073 2.05009 R9 2.04853 0.00042 0.00011 0.00027 0.00038 2.04891 R10 2.05082 -0.00024 0.00003 -0.00075 -0.00073 2.05009 R11 2.85084 0.00065 -0.00019 0.00296 0.00277 2.85362 R12 2.48807 -0.00063 -0.00003 -0.00022 -0.00025 2.48782 R13 2.03272 0.00009 0.00008 -0.00026 -0.00018 2.03255 R14 2.02922 -0.00030 0.00003 -0.00100 -0.00096 2.02825 R15 2.03180 -0.00017 0.00011 -0.00109 -0.00098 2.03082 A1 2.08885 -0.00031 0.00017 -0.00314 -0.00303 2.08581 A2 2.17241 -0.00025 0.00011 -0.00171 -0.00166 2.17075 A3 2.02192 0.00057 -0.00030 0.00492 0.00456 2.02648 A4 2.12712 -0.00004 0.00030 -0.00191 -0.00162 2.12550 A5 2.13208 -0.00070 0.00020 -0.00538 -0.00519 2.12689 A6 2.02396 0.00075 -0.00050 0.00734 0.00683 2.03079 A7 1.95757 0.00022 -0.00042 0.00428 0.00386 1.96143 A8 1.91156 0.00011 0.00062 -0.00174 -0.00112 1.91044 A9 1.92215 -0.00041 -0.00013 -0.00359 -0.00372 1.91843 A10 1.89807 -0.00010 0.00004 -0.00074 -0.00070 1.89737 A11 1.88842 0.00010 0.00003 0.00020 0.00024 1.88866 A12 1.88442 0.00009 -0.00015 0.00157 0.00143 1.88585 A13 1.89807 -0.00010 0.00004 -0.00074 -0.00070 1.89737 A14 1.88842 0.00010 0.00003 0.00020 0.00024 1.88866 A15 1.95757 0.00022 -0.00042 0.00428 0.00386 1.96143 A16 1.88442 0.00009 -0.00015 0.00157 0.00143 1.88585 A17 1.91156 0.00011 0.00062 -0.00174 -0.00112 1.91044 A18 1.92215 -0.00041 -0.00013 -0.00359 -0.00372 1.91843 A19 2.17241 -0.00025 0.00011 -0.00171 -0.00166 2.17075 A20 2.02192 0.00057 -0.00030 0.00492 0.00456 2.02648 A21 2.08885 -0.00031 0.00017 -0.00314 -0.00303 2.08581 A22 2.13208 -0.00070 0.00020 -0.00538 -0.00519 2.12689 A23 2.12712 -0.00004 0.00030 -0.00191 -0.00162 2.12550 A24 2.02396 0.00075 -0.00050 0.00734 0.00683 2.03079 D1 -3.11895 -0.00052 -0.00056 -0.02328 -0.02381 3.14042 D2 0.01531 -0.00025 -0.00064 -0.01384 -0.01446 0.00085 D3 0.01834 -0.00003 0.00095 -0.00130 -0.00038 0.01795 D4 -3.13059 0.00024 0.00087 0.00813 0.00897 -3.12162 D5 1.87885 -0.00010 -0.00239 0.03102 0.02862 1.90746 D6 -0.23029 -0.00018 -0.00259 0.03035 0.02774 -0.20254 D7 -2.30015 -0.00011 -0.00271 0.03165 0.02892 -2.27123 D8 -1.26690 0.00037 -0.00094 0.05223 0.05131 -1.21560 D9 2.90715 0.00028 -0.00114 0.05155 0.05043 2.95759 D10 0.83729 0.00036 -0.00126 0.05285 0.05161 0.88890 D11 -3.04245 -0.00020 -0.00075 -0.01055 -0.01130 -3.05376 D12 -0.99978 -0.00010 -0.00088 -0.00897 -0.00986 -1.00964 D13 1.12383 -0.00041 -0.00128 -0.01061 -0.01190 1.11193 D14 -0.92555 0.00000 -0.00022 -0.01049 -0.01071 -0.93626 D15 1.11712 0.00011 -0.00035 -0.00891 -0.00926 1.10786 D16 -3.04245 -0.00020 -0.00075 -0.01055 -0.01130 -3.05376 D17 1.11712 0.00011 -0.00035 -0.00891 -0.00926 1.10786 D18 -3.12339 0.00021 -0.00048 -0.00733 -0.00782 -3.13121 D19 -0.99978 -0.00010 -0.00088 -0.00897 -0.00986 -1.00964 D20 1.87885 -0.00010 -0.00239 0.03102 0.02862 1.90746 D21 -1.26690 0.00037 -0.00094 0.05223 0.05131 -1.21560 D22 -0.23029 -0.00018 -0.00259 0.03035 0.02774 -0.20254 D23 2.90715 0.00028 -0.00114 0.05155 0.05043 2.95759 D24 -2.30015 -0.00011 -0.00271 0.03165 0.02892 -2.27123 D25 0.83729 0.00036 -0.00126 0.05285 0.05161 0.88890 D26 -3.13059 0.00024 0.00087 0.00813 0.00897 -3.12162 D27 0.01834 -0.00003 0.00095 -0.00130 -0.00038 0.01795 D28 0.01531 -0.00025 -0.00064 -0.01384 -0.01446 0.00085 D29 -3.11895 -0.00052 -0.00056 -0.02328 -0.02381 3.14042 Item Value Threshold Converged? Maximum Force 0.001509 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.085323 0.001800 NO RMS Displacement 0.020670 0.001200 NO Predicted change in Energy=-8.467092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491272 2.840462 0.688272 2 6 0 0.870870 2.313760 -0.457004 3 1 0 1.234817 3.167808 1.393150 4 1 0 0.159358 1.973718 -1.187092 5 1 0 1.907099 2.198761 -0.711933 6 6 0 -0.947689 3.006299 1.115121 7 6 0 -1.340080 2.035051 2.268181 8 1 0 -1.599198 2.822027 0.268272 9 1 0 -1.117577 4.022403 1.455111 10 1 0 -2.400892 2.140553 2.465970 11 1 0 -1.160192 1.019407 1.931982 12 6 0 -0.563058 2.302828 3.535005 13 6 0 -1.080118 2.823206 4.628176 14 1 0 0.483923 2.057849 3.508831 15 1 0 -0.485505 3.013227 5.501281 16 1 0 -2.120917 3.082638 4.694046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316498 0.000000 3 H 1.075578 2.070006 0.000000 4 H 2.092463 1.074666 3.039755 0.000000 5 H 2.092109 1.073306 2.412963 1.825108 0.000000 6 C 1.510070 2.501668 2.206064 2.755351 3.484259 7 C 2.549245 3.520314 2.946000 3.767093 4.410448 8 H 2.132324 2.624042 3.068641 2.435207 3.693695 9 H 2.138556 3.244929 2.503583 3.578953 4.143720 10 H 3.466222 4.390695 3.927414 4.464032 5.353620 11 H 2.755066 3.392317 3.262214 3.518600 4.217753 12 C 3.082945 4.241745 2.927130 4.788361 4.914162 13 C 4.241745 5.470369 3.992877 6.006269 6.150623 14 H 2.927130 3.992877 2.504388 4.707878 4.456472 15 H 4.914162 6.150623 4.456472 6.799320 6.707603 16 H 4.788361 6.006269 4.707878 6.404462 6.799320 6 7 8 9 10 6 C 0.000000 7 C 1.557832 0.000000 8 H 1.084239 2.164742 0.000000 9 H 1.084861 2.158740 1.755405 0.000000 10 H 2.164742 1.084239 2.436595 2.492006 0.000000 11 H 2.158740 1.084861 2.492006 3.040922 1.755405 12 C 2.549245 1.510070 3.466222 2.755066 2.132324 13 C 3.520314 2.501668 4.390695 3.392317 2.624042 14 H 2.946000 2.206064 3.927414 3.262214 3.068641 15 H 4.410448 3.484259 5.353620 4.217753 3.693695 16 H 3.767093 2.755351 4.464032 3.518600 2.435207 11 12 13 14 15 11 H 0.000000 12 C 2.138556 0.000000 13 C 3.244929 1.316498 0.000000 14 H 2.503583 1.075578 2.070006 0.000000 15 H 4.143720 2.092109 1.073306 2.412963 0.000000 16 H 3.578953 2.092463 1.074666 3.039755 1.825108 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264015 1.518695 -0.438891 2 6 0 -0.264015 2.722413 -0.365320 3 1 0 0.551757 1.124079 -1.397198 4 1 0 -0.565459 3.151910 0.572534 5 1 0 -0.418680 3.327565 -1.238162 6 6 0 0.484046 0.610254 0.747124 7 6 0 -0.484046 -0.610254 0.747124 8 1 0 0.337160 1.170714 1.663575 9 1 0 1.502112 0.235506 0.741772 10 1 0 -0.337160 -1.170714 1.663575 11 1 0 -1.502112 -0.235506 0.741772 12 6 0 -0.264015 -1.518695 -0.438891 13 6 0 0.264015 -2.722413 -0.365320 14 1 0 -0.551757 -1.124079 -1.397198 15 1 0 0.418680 -3.327565 -1.238162 16 1 0 0.565459 -3.151910 0.572534 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9319704 1.6554007 1.5522081 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4266900438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691517188 A.U. after 10 cycles Convg = 0.4981D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000150810 -0.000820664 0.000211357 2 6 -0.000156506 -0.000175547 0.000353039 3 1 -0.000059354 0.000451767 -0.000060376 4 1 0.000066982 0.000177802 -0.000268614 5 1 0.000047483 0.000095237 -0.000150577 6 6 0.000137843 -0.000567367 0.001097293 7 6 0.000783218 0.000609738 -0.000748162 8 1 -0.000141269 0.000084972 -0.000173216 9 1 -0.000069402 0.000250874 -0.000090382 10 1 -0.000213101 -0.000101274 0.000038891 11 1 -0.000091396 -0.000258271 0.000029431 12 6 -0.000038485 0.000811956 -0.000283109 13 6 0.000102813 0.000173077 -0.000373391 14 1 -0.000047920 -0.000456702 0.000019713 15 1 -0.000056581 -0.000095655 0.000147129 16 1 -0.000113513 -0.000179943 0.000250976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097293 RMS 0.000350739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001075288 RMS 0.000192301 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -5.68D-05 DEPred=-8.47D-05 R= 6.71D-01 SS= 1.41D+00 RLast= 1.53D-01 DXNew= 4.0363D+00 4.5981D-01 Trust test= 6.71D-01 RLast= 1.53D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00178 0.00237 0.00274 0.01252 0.02015 Eigenvalues --- 0.02681 0.02681 0.02716 0.03234 0.04006 Eigenvalues --- 0.04700 0.05365 0.05508 0.08966 0.09102 Eigenvalues --- 0.12721 0.13045 0.13805 0.15940 0.15998 Eigenvalues --- 0.16000 0.16000 0.16289 0.21715 0.21994 Eigenvalues --- 0.22000 0.23581 0.26996 0.28519 0.31463 Eigenvalues --- 0.37042 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37361 0.37480 Eigenvalues --- 0.53930 0.574211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.14436408D-06. DIIS coeffs: 0.76298 0.23702 Iteration 1 RMS(Cart)= 0.00415015 RMS(Int)= 0.00001361 Iteration 2 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 ClnCor: largest displacement from symmetrization is 3.44D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48782 0.00001 0.00006 -0.00048 -0.00042 2.48740 R2 2.03255 0.00006 0.00004 0.00017 0.00021 2.03276 R3 2.85362 -0.00023 -0.00066 0.00003 -0.00063 2.85299 R4 2.03082 0.00008 0.00023 -0.00003 0.00020 2.03102 R5 2.02825 0.00007 0.00023 -0.00013 0.00010 2.02835 R6 2.94388 -0.00108 0.00065 -0.00425 -0.00359 2.94028 R7 2.04891 0.00021 -0.00009 0.00078 0.00069 2.04960 R8 2.05009 0.00022 0.00017 0.00034 0.00051 2.05060 R9 2.04891 0.00021 -0.00009 0.00078 0.00069 2.04960 R10 2.05009 0.00022 0.00017 0.00034 0.00051 2.05060 R11 2.85362 -0.00023 -0.00066 0.00003 -0.00063 2.85299 R12 2.48782 0.00001 0.00006 -0.00048 -0.00042 2.48740 R13 2.03255 0.00006 0.00004 0.00017 0.00021 2.03276 R14 2.02825 0.00007 0.00023 -0.00013 0.00010 2.02835 R15 2.03082 0.00008 0.00023 -0.00003 0.00020 2.03102 A1 2.08581 0.00007 0.00072 -0.00039 0.00034 2.08615 A2 2.17075 0.00013 0.00039 0.00033 0.00072 2.17147 A3 2.02648 -0.00020 -0.00108 0.00014 -0.00094 2.02554 A4 2.12550 0.00017 0.00038 0.00066 0.00103 2.12653 A5 2.12689 0.00000 0.00123 -0.00151 -0.00029 2.12660 A6 2.03079 -0.00017 -0.00162 0.00087 -0.00076 2.03003 A7 1.96143 -0.00018 -0.00091 0.00049 -0.00042 1.96101 A8 1.91044 0.00005 0.00027 0.00006 0.00032 1.91076 A9 1.91843 0.00001 0.00088 -0.00126 -0.00038 1.91805 A10 1.89737 0.00007 0.00017 0.00012 0.00029 1.89766 A11 1.88866 0.00016 -0.00006 0.00124 0.00118 1.88984 A12 1.88585 -0.00011 -0.00034 -0.00068 -0.00101 1.88483 A13 1.89737 0.00007 0.00017 0.00012 0.00029 1.89766 A14 1.88866 0.00016 -0.00006 0.00124 0.00118 1.88984 A15 1.96143 -0.00018 -0.00091 0.00049 -0.00042 1.96101 A16 1.88585 -0.00011 -0.00034 -0.00068 -0.00101 1.88483 A17 1.91044 0.00005 0.00027 0.00006 0.00032 1.91076 A18 1.91843 0.00001 0.00088 -0.00126 -0.00038 1.91805 A19 2.17075 0.00013 0.00039 0.00033 0.00072 2.17147 A20 2.02648 -0.00020 -0.00108 0.00014 -0.00094 2.02554 A21 2.08581 0.00007 0.00072 -0.00039 0.00034 2.08615 A22 2.12689 0.00000 0.00123 -0.00151 -0.00029 2.12660 A23 2.12550 0.00017 0.00038 0.00066 0.00103 2.12653 A24 2.03079 -0.00017 -0.00162 0.00087 -0.00076 2.03003 D1 3.14042 0.00037 0.00564 0.00542 0.01106 -3.13170 D2 0.00085 0.00000 0.00343 -0.00176 0.00167 0.00252 D3 0.01795 0.00011 0.00009 0.00012 0.00022 0.01817 D4 -3.12162 -0.00026 -0.00213 -0.00706 -0.00918 -3.13080 D5 1.90746 0.00009 -0.00678 0.01411 0.00733 1.91479 D6 -0.20254 0.00008 -0.00658 0.01359 0.00702 -0.19552 D7 -2.27123 0.00018 -0.00685 0.01514 0.00829 -2.26294 D8 -1.21560 -0.00017 -0.01216 0.00897 -0.00319 -1.21879 D9 2.95759 -0.00017 -0.01195 0.00846 -0.00350 2.95409 D10 0.88890 -0.00008 -0.01223 0.01001 -0.00223 0.88667 D11 -3.05376 0.00001 0.00268 -0.00520 -0.00252 -3.05628 D12 -1.00964 0.00001 0.00234 -0.00525 -0.00292 -1.01256 D13 1.11193 0.00002 0.00282 -0.00567 -0.00285 1.10908 D14 -0.93626 0.00000 0.00254 -0.00473 -0.00219 -0.93844 D15 1.10786 -0.00001 0.00220 -0.00478 -0.00259 1.10528 D16 -3.05376 0.00001 0.00268 -0.00520 -0.00252 -3.05628 D17 1.10786 -0.00001 0.00220 -0.00478 -0.00259 1.10528 D18 -3.13121 -0.00001 0.00185 -0.00484 -0.00298 -3.13419 D19 -1.00964 0.00001 0.00234 -0.00525 -0.00292 -1.01256 D20 1.90746 0.00009 -0.00678 0.01411 0.00733 1.91479 D21 -1.21560 -0.00017 -0.01216 0.00897 -0.00319 -1.21879 D22 -0.20254 0.00008 -0.00658 0.01359 0.00702 -0.19552 D23 2.95759 -0.00017 -0.01195 0.00846 -0.00350 2.95409 D24 -2.27123 0.00018 -0.00685 0.01514 0.00829 -2.26294 D25 0.88890 -0.00008 -0.01223 0.01001 -0.00223 0.88667 D26 -3.12162 -0.00026 -0.00213 -0.00706 -0.00918 -3.13080 D27 0.01795 0.00011 0.00009 0.00012 0.00022 0.01817 D28 0.00085 0.00000 0.00343 -0.00176 0.00167 0.00252 D29 3.14042 0.00037 0.00564 0.00542 0.01106 -3.13170 Item Value Threshold Converged? Maximum Force 0.001075 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.011144 0.001800 NO RMS Displacement 0.004148 0.001200 NO Predicted change in Energy=-1.385433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490813 2.835779 0.689704 2 6 0 0.872406 2.312293 -0.456129 3 1 0 1.232856 3.168458 1.393839 4 1 0 0.162967 1.976146 -1.190180 5 1 0 1.909197 2.203668 -0.711795 6 6 0 -0.948326 3.003655 1.113968 7 6 0 -1.341530 2.037598 2.268543 8 1 0 -1.599277 2.816936 0.266760 9 1 0 -1.118148 4.021632 1.449214 10 1 0 -2.402361 2.145572 2.466896 11 1 0 -1.164582 1.019950 1.935999 12 6 0 -0.562829 2.307500 3.533486 13 6 0 -1.078511 2.824818 4.628492 14 1 0 0.482969 2.057065 3.507038 15 1 0 -0.483455 3.008511 5.502715 16 1 0 -2.120074 3.080414 4.698821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316277 0.000000 3 H 1.075690 2.070102 0.000000 4 H 2.092944 1.074770 3.040300 0.000000 5 H 2.091788 1.073359 2.412872 1.824812 0.000000 6 C 1.509736 2.501650 2.205231 2.756782 3.484082 7 C 2.547019 3.521478 2.944727 3.772274 4.413301 8 H 2.132536 2.624204 3.068363 2.436206 3.693650 9 H 2.138190 3.242604 2.501639 3.576544 4.140021 10 H 3.464859 4.392718 3.925882 4.470326 5.356957 11 H 2.755144 3.397314 3.264619 3.528412 4.226123 12 C 3.078366 4.239923 2.922982 4.790574 4.913665 13 C 4.239923 5.470112 3.990425 6.009863 6.150683 14 H 2.922982 3.990425 2.502625 4.708801 4.455802 15 H 4.913665 6.150683 4.455802 6.802829 6.707659 16 H 4.790574 6.009863 4.708801 6.411865 6.802829 6 7 8 9 10 6 C 0.000000 7 C 1.555930 0.000000 8 H 1.084603 2.163548 0.000000 9 H 1.085129 2.158145 1.755271 0.000000 10 H 2.163548 1.084603 2.436447 2.490879 0.000000 11 H 2.158145 1.085129 2.490879 3.041252 1.755271 12 C 2.547019 1.509736 3.464859 2.755144 2.132536 13 C 3.521478 2.501650 4.392718 3.397314 2.624204 14 H 2.944727 2.205231 3.925882 3.264619 3.068363 15 H 4.413301 3.484082 5.356957 4.226123 3.693650 16 H 3.772274 2.756782 4.470326 3.528412 2.436206 11 12 13 14 15 11 H 0.000000 12 C 2.138190 0.000000 13 C 3.242604 1.316277 0.000000 14 H 2.501639 1.075690 2.070102 0.000000 15 H 4.140021 2.091788 1.073359 2.412872 0.000000 16 H 3.576544 2.092944 1.074770 3.040300 1.824812 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261563 1.516796 -0.438672 2 6 0 -0.261563 2.722520 -0.366906 3 1 0 0.554124 1.121931 -1.395541 4 1 0 -0.558517 3.156907 0.570247 5 1 0 -0.408985 3.328799 -1.240286 6 6 0 0.482341 0.610391 0.748337 7 6 0 -0.482341 -0.610391 0.748337 8 1 0 0.333814 1.171596 1.664499 9 1 0 1.501788 0.238613 0.744524 10 1 0 -0.333814 -1.171596 1.664499 11 1 0 -1.501788 -0.238613 0.744524 12 6 0 -0.261563 -1.516796 -0.438672 13 6 0 0.261563 -2.722520 -0.366906 14 1 0 -0.554124 -1.121931 -1.395541 15 1 0 0.408985 -3.328799 -1.240286 16 1 0 0.558517 -3.156907 0.570247 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9423303 1.6563625 1.5520642 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4702778721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691528327 A.U. after 9 cycles Convg = 0.4934D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000076255 0.000171145 0.000012545 2 6 0.000036135 0.000187275 -0.000204779 3 1 -0.000037751 -0.000009650 0.000009548 4 1 0.000035974 -0.000096047 0.000015441 5 1 0.000037518 -0.000152818 -0.000016385 6 6 -0.000081925 -0.000402645 0.000348157 7 6 0.000136947 0.000405176 -0.000327300 8 1 0.000048042 0.000099994 -0.000051025 9 1 0.000017376 0.000071758 -0.000042503 10 1 0.000010085 -0.000097320 0.000073058 11 1 -0.000009406 -0.000071391 0.000045524 12 6 -0.000034806 -0.000176254 -0.000054643 13 6 -0.000093513 -0.000189914 0.000183029 14 1 -0.000022601 0.000006874 -0.000032425 15 1 0.000004858 0.000154767 0.000032448 16 1 0.000029323 0.000099051 0.000009310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405176 RMS 0.000138922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000235360 RMS 0.000078484 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.11D-05 DEPred=-1.39D-05 R= 8.04D-01 SS= 1.41D+00 RLast= 3.02D-02 DXNew= 4.0363D+00 9.0505D-02 Trust test= 8.04D-01 RLast= 3.02D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00192 0.00237 0.00297 0.01252 0.01925 Eigenvalues --- 0.02681 0.02682 0.02795 0.04005 0.04145 Eigenvalues --- 0.04765 0.05362 0.05427 0.08520 0.09102 Eigenvalues --- 0.12720 0.13043 0.14122 0.15873 0.16000 Eigenvalues --- 0.16000 0.16000 0.16285 0.21778 0.21991 Eigenvalues --- 0.22000 0.22664 0.26464 0.28519 0.31269 Eigenvalues --- 0.36885 0.37192 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37382 0.37517 Eigenvalues --- 0.53930 0.580671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.11697689D-06. DIIS coeffs: 0.71836 0.20552 0.07612 Iteration 1 RMS(Cart)= 0.00292510 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 ClnCor: largest displacement from symmetrization is 5.17D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48740 0.00024 0.00014 0.00023 0.00037 2.48777 R2 2.03276 -0.00002 -0.00005 0.00001 -0.00003 2.03273 R3 2.85299 0.00004 -0.00003 0.00018 0.00015 2.85314 R4 2.03102 0.00000 0.00002 0.00000 0.00002 2.03104 R5 2.02835 0.00006 0.00004 0.00007 0.00012 2.02847 R6 2.94028 -0.00014 0.00122 -0.00212 -0.00089 2.93939 R7 2.04960 -0.00001 -0.00022 0.00026 0.00004 2.04964 R8 2.05060 0.00005 -0.00009 0.00019 0.00010 2.05070 R9 2.04960 -0.00001 -0.00022 0.00026 0.00004 2.04964 R10 2.05060 0.00005 -0.00009 0.00019 0.00010 2.05070 R11 2.85299 0.00004 -0.00003 0.00018 0.00015 2.85314 R12 2.48740 0.00024 0.00014 0.00023 0.00037 2.48777 R13 2.03276 -0.00002 -0.00005 0.00001 -0.00003 2.03273 R14 2.02835 0.00006 0.00004 0.00007 0.00012 2.02847 R15 2.03102 0.00000 0.00002 0.00000 0.00002 2.03104 A1 2.08615 0.00000 0.00014 -0.00004 0.00010 2.08625 A2 2.17147 0.00006 -0.00008 0.00021 0.00014 2.17161 A3 2.02554 -0.00006 -0.00008 -0.00017 -0.00025 2.02529 A4 2.12653 0.00002 -0.00017 0.00034 0.00017 2.12671 A5 2.12660 0.00006 0.00048 -0.00025 0.00023 2.12683 A6 2.03003 -0.00007 -0.00031 -0.00008 -0.00038 2.02965 A7 1.96101 0.00019 -0.00017 0.00066 0.00048 1.96149 A8 1.91076 -0.00012 -0.00001 -0.00049 -0.00049 1.91027 A9 1.91805 -0.00008 0.00039 -0.00083 -0.00044 1.91761 A10 1.89766 0.00003 -0.00003 0.00062 0.00059 1.89825 A11 1.88984 0.00000 -0.00035 0.00078 0.00043 1.89027 A12 1.88483 -0.00001 0.00018 -0.00077 -0.00060 1.88423 A13 1.89766 0.00003 -0.00003 0.00062 0.00059 1.89825 A14 1.88984 0.00000 -0.00035 0.00078 0.00043 1.89027 A15 1.96101 0.00019 -0.00017 0.00066 0.00048 1.96149 A16 1.88483 -0.00001 0.00018 -0.00077 -0.00060 1.88423 A17 1.91076 -0.00012 -0.00001 -0.00049 -0.00049 1.91027 A18 1.91805 -0.00008 0.00039 -0.00083 -0.00044 1.91761 A19 2.17147 0.00006 -0.00008 0.00021 0.00014 2.17161 A20 2.02554 -0.00006 -0.00008 -0.00017 -0.00025 2.02529 A21 2.08615 0.00000 0.00014 -0.00004 0.00010 2.08625 A22 2.12660 0.00006 0.00048 -0.00025 0.00023 2.12683 A23 2.12653 0.00002 -0.00017 0.00034 0.00017 2.12671 A24 2.03003 -0.00007 -0.00031 -0.00008 -0.00038 2.02965 D1 -3.13170 -0.00010 -0.00130 -0.00040 -0.00171 -3.13341 D2 0.00252 0.00009 0.00063 0.00172 0.00235 0.00487 D3 0.01817 -0.00006 -0.00003 -0.00084 -0.00087 0.01730 D4 -3.13080 0.00013 0.00190 0.00128 0.00319 -3.12761 D5 1.91479 -0.00003 -0.00424 -0.00065 -0.00489 1.90990 D6 -0.19552 -0.00010 -0.00409 -0.00153 -0.00561 -0.20114 D7 -2.26294 0.00003 -0.00454 0.00021 -0.00433 -2.26727 D8 -1.21879 0.00001 -0.00301 -0.00107 -0.00408 -1.22287 D9 2.95409 -0.00006 -0.00285 -0.00195 -0.00481 2.94928 D10 0.88667 0.00007 -0.00330 -0.00022 -0.00352 0.88315 D11 -3.05628 0.00002 0.00157 0.00062 0.00219 -3.05408 D12 -1.01256 0.00001 0.00157 0.00047 0.00204 -1.01051 D13 1.10908 0.00003 0.00171 0.00039 0.00210 1.11117 D14 -0.93844 0.00001 0.00143 0.00086 0.00229 -0.93615 D15 1.10528 0.00000 0.00143 0.00071 0.00214 1.10742 D16 -3.05628 0.00002 0.00157 0.00062 0.00219 -3.05408 D17 1.10528 0.00000 0.00143 0.00071 0.00214 1.10742 D18 -3.13419 0.00000 0.00144 0.00055 0.00199 -3.13220 D19 -1.01256 0.00001 0.00157 0.00047 0.00204 -1.01051 D20 1.91479 -0.00003 -0.00424 -0.00065 -0.00489 1.90990 D21 -1.21879 0.00001 -0.00301 -0.00107 -0.00408 -1.22287 D22 -0.19552 -0.00010 -0.00409 -0.00153 -0.00561 -0.20114 D23 2.95409 -0.00006 -0.00285 -0.00195 -0.00481 2.94928 D24 -2.26294 0.00003 -0.00454 0.00021 -0.00433 -2.26727 D25 0.88667 0.00007 -0.00330 -0.00022 -0.00352 0.88315 D26 -3.13080 0.00013 0.00190 0.00128 0.00319 -3.12761 D27 0.01817 -0.00006 -0.00003 -0.00084 -0.00087 0.01730 D28 0.00252 0.00009 0.00063 0.00172 0.00235 0.00487 D29 -3.13170 -0.00010 -0.00130 -0.00040 -0.00171 -3.13341 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.008772 0.001800 NO RMS Displacement 0.002924 0.001200 NO Predicted change in Energy=-2.096867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490744 2.838131 0.689088 2 6 0 0.871573 2.312418 -0.456201 3 1 0 1.233188 3.173078 1.391696 4 1 0 0.161746 1.972524 -1.188163 5 1 0 1.908186 2.202157 -0.712153 6 6 0 -0.948056 3.004729 1.115280 7 6 0 -1.340375 2.036590 2.267772 8 1 0 -1.599420 2.820361 0.267846 9 1 0 -1.117455 4.022225 1.452362 10 1 0 -2.401474 2.142182 2.466092 11 1 0 -1.161935 1.019510 1.934116 12 6 0 -0.563099 2.305132 3.533973 13 6 0 -1.079170 2.824624 4.627999 14 1 0 0.482169 2.052424 3.509003 15 1 0 -0.484567 3.009924 5.502268 16 1 0 -2.119941 3.083987 4.696392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316470 0.000000 3 H 1.075672 2.070320 0.000000 4 H 2.093224 1.074779 3.040557 0.000000 5 H 2.092148 1.073422 2.413397 1.824656 0.000000 6 C 1.509814 2.501978 2.205124 2.757346 3.484501 7 C 2.547098 3.519776 2.946582 3.768814 4.411407 8 H 2.132263 2.624511 3.067755 2.437313 3.694032 9 H 2.137983 3.243808 2.500051 3.579107 4.141531 10 H 3.465113 4.391083 3.927829 4.466818 5.355185 11 H 2.754782 3.394169 3.266296 3.522640 4.222207 12 C 3.080266 4.240263 2.927342 4.789008 4.914004 13 C 4.240263 5.469630 3.992754 6.007802 6.150527 14 H 2.927342 3.992754 2.510555 4.708761 4.458038 15 H 4.914004 6.150527 4.458038 6.801160 6.707963 16 H 4.789008 6.007802 4.708761 6.408543 6.801160 6 7 8 9 10 6 C 0.000000 7 C 1.555457 0.000000 8 H 1.084625 2.163586 0.000000 9 H 1.085181 2.158086 1.754950 0.000000 10 H 2.163586 1.084625 2.436288 2.492170 0.000000 11 H 2.158086 1.085181 2.492170 3.041441 1.754950 12 C 2.547098 1.509814 3.465113 2.754782 2.132263 13 C 3.519776 2.501978 4.391083 3.394169 2.624511 14 H 2.946582 2.205124 3.927829 3.266296 3.067755 15 H 4.411407 3.484501 5.355185 4.222207 3.694032 16 H 3.768814 2.757346 4.466818 3.522640 2.437313 11 12 13 14 15 11 H 0.000000 12 C 2.137983 0.000000 13 C 3.243808 1.316470 0.000000 14 H 2.500051 1.075672 2.070320 0.000000 15 H 4.141531 2.092148 1.073422 2.413397 0.000000 16 H 3.579107 2.093224 1.074779 3.040557 1.824656 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263022 1.517508 -0.438538 2 6 0 -0.263022 2.722137 -0.366154 3 1 0 0.558087 1.124394 -1.395338 4 1 0 -0.563989 3.154247 0.570782 5 1 0 -0.412428 3.328528 -1.239197 6 6 0 0.483023 0.609550 0.747527 7 6 0 -0.483023 -0.609550 0.747527 8 1 0 0.336530 1.170736 1.664054 9 1 0 1.502169 0.236809 0.742689 10 1 0 -0.336530 -1.170736 1.664054 11 1 0 -1.502169 -0.236809 0.742689 12 6 0 -0.263022 -1.517508 -0.438538 13 6 0 0.263022 -2.722137 -0.366154 14 1 0 -0.558087 -1.124394 -1.395338 15 1 0 0.412428 -3.328528 -1.239197 16 1 0 0.563989 -3.154247 0.570782 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9375995 1.6561968 1.5525962 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4635694166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691530275 A.U. after 9 cycles Convg = 0.5017D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000017340 0.000027341 -0.000110743 2 6 -0.000008393 -0.000016010 0.000103988 3 1 0.000002663 -0.000025582 0.000019431 4 1 0.000003769 0.000005253 0.000000709 5 1 0.000002576 0.000014490 -0.000027751 6 6 -0.000030192 -0.000097537 0.000058053 7 6 0.000008070 0.000096520 -0.000066438 8 1 0.000007756 0.000018638 -0.000001948 9 1 -0.000008899 0.000021162 -0.000000102 10 1 0.000005990 -0.000018005 0.000007159 11 1 -0.000005002 -0.000021801 -0.000005167 12 6 -0.000058149 -0.000029218 0.000095274 13 6 0.000061259 0.000018442 -0.000083949 14 1 0.000012787 0.000026292 -0.000013575 15 1 -0.000015277 -0.000015074 0.000022936 16 1 0.000003701 -0.000004910 0.000002122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110743 RMS 0.000041460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069023 RMS 0.000018069 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.95D-06 DEPred=-2.10D-06 R= 9.29D-01 SS= 1.41D+00 RLast= 1.84D-02 DXNew= 4.0363D+00 5.5075D-02 Trust test= 9.29D-01 RLast= 1.84D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00190 0.00237 0.00295 0.01253 0.02095 Eigenvalues --- 0.02681 0.02681 0.02935 0.04001 0.04300 Eigenvalues --- 0.04772 0.05311 0.05359 0.08209 0.09109 Eigenvalues --- 0.12724 0.13055 0.13846 0.15924 0.16000 Eigenvalues --- 0.16000 0.16000 0.16295 0.21532 0.21808 Eigenvalues --- 0.21990 0.22000 0.26414 0.28519 0.31339 Eigenvalues --- 0.36821 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37399 0.37509 Eigenvalues --- 0.53930 0.599111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.20018981D-08. DIIS coeffs: 0.98950 0.02414 -0.00289 -0.01075 Iteration 1 RMS(Cart)= 0.00021569 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 6.38D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48777 -0.00007 -0.00001 -0.00007 -0.00008 2.48768 R2 2.03273 0.00001 0.00000 0.00001 0.00001 2.03274 R3 2.85314 0.00002 0.00002 0.00007 0.00009 2.85323 R4 2.03104 0.00000 -0.00001 0.00000 -0.00001 2.03103 R5 2.02847 0.00001 -0.00001 0.00004 0.00003 2.02850 R6 2.93939 -0.00007 -0.00007 -0.00025 -0.00032 2.93907 R7 2.04964 -0.00001 0.00001 -0.00003 -0.00002 2.04963 R8 2.05070 0.00002 0.00000 0.00007 0.00006 2.05076 R9 2.04964 -0.00001 0.00001 -0.00003 -0.00002 2.04963 R10 2.05070 0.00002 0.00000 0.00007 0.00006 2.05076 R11 2.85314 0.00002 0.00002 0.00007 0.00009 2.85323 R12 2.48777 -0.00007 -0.00001 -0.00007 -0.00008 2.48768 R13 2.03273 0.00001 0.00000 0.00001 0.00001 2.03274 R14 2.02847 0.00001 -0.00001 0.00004 0.00003 2.02850 R15 2.03104 0.00000 -0.00001 0.00000 -0.00001 2.03103 A1 2.08625 0.00000 -0.00003 0.00003 0.00000 2.08625 A2 2.17161 0.00001 -0.00001 0.00006 0.00005 2.17166 A3 2.02529 -0.00001 0.00004 -0.00009 -0.00005 2.02524 A4 2.12671 -0.00001 -0.00001 -0.00005 -0.00005 2.12665 A5 2.12683 0.00002 -0.00006 0.00022 0.00015 2.12698 A6 2.02965 -0.00001 0.00007 -0.00017 -0.00010 2.02955 A7 1.96149 0.00000 0.00003 0.00004 0.00007 1.96156 A8 1.91027 -0.00001 0.00000 -0.00007 -0.00008 1.91019 A9 1.91761 0.00000 -0.00004 -0.00002 -0.00006 1.91755 A10 1.89825 0.00002 -0.00001 0.00021 0.00020 1.89845 A11 1.89027 0.00000 0.00001 0.00002 0.00003 1.89030 A12 1.88423 -0.00001 0.00001 -0.00018 -0.00017 1.88406 A13 1.89825 0.00002 -0.00001 0.00021 0.00020 1.89845 A14 1.89027 0.00000 0.00001 0.00002 0.00003 1.89030 A15 1.96149 0.00000 0.00003 0.00004 0.00007 1.96156 A16 1.88423 -0.00001 0.00001 -0.00018 -0.00017 1.88406 A17 1.91027 -0.00001 0.00000 -0.00007 -0.00008 1.91019 A18 1.91761 0.00000 -0.00004 -0.00002 -0.00006 1.91755 A19 2.17161 0.00001 -0.00001 0.00006 0.00005 2.17166 A20 2.02529 -0.00001 0.00004 -0.00009 -0.00005 2.02524 A21 2.08625 0.00000 -0.00003 0.00003 0.00000 2.08625 A22 2.12683 0.00002 -0.00006 0.00022 0.00015 2.12698 A23 2.12671 -0.00001 -0.00001 -0.00005 -0.00005 2.12665 A24 2.02965 -0.00001 0.00007 -0.00017 -0.00010 2.02955 D1 -3.13341 0.00000 -0.00009 -0.00017 -0.00026 -3.13366 D2 0.00487 -0.00003 -0.00016 -0.00087 -0.00103 0.00385 D3 0.01730 0.00001 0.00001 0.00046 0.00047 0.01777 D4 -3.12761 -0.00001 -0.00006 -0.00024 -0.00030 -3.12791 D5 1.90990 0.00000 0.00046 -0.00094 -0.00048 1.90942 D6 -0.20114 -0.00002 0.00045 -0.00118 -0.00073 -0.20187 D7 -2.26727 0.00000 0.00047 -0.00091 -0.00044 -2.26771 D8 -1.22287 0.00001 0.00055 -0.00033 0.00022 -1.22265 D9 2.94928 0.00000 0.00054 -0.00057 -0.00003 2.94925 D10 0.88315 0.00001 0.00056 -0.00030 0.00027 0.88341 D11 -3.05408 0.00000 -0.00018 0.00014 -0.00004 -3.05412 D12 -1.01051 0.00000 -0.00017 0.00005 -0.00012 -1.01063 D13 1.11117 0.00000 -0.00019 0.00006 -0.00013 1.11105 D14 -0.93615 0.00000 -0.00017 0.00022 0.00005 -0.93611 D15 1.10742 0.00000 -0.00016 0.00012 -0.00003 1.10738 D16 -3.05408 0.00000 -0.00018 0.00014 -0.00004 -3.05412 D17 1.10742 0.00000 -0.00016 0.00012 -0.00003 1.10738 D18 -3.13220 0.00000 -0.00015 0.00003 -0.00012 -3.13231 D19 -1.01051 0.00000 -0.00017 0.00005 -0.00012 -1.01063 D20 1.90990 0.00000 0.00046 -0.00094 -0.00048 1.90942 D21 -1.22287 0.00001 0.00055 -0.00033 0.00022 -1.22265 D22 -0.20114 -0.00002 0.00045 -0.00118 -0.00073 -0.20187 D23 2.94928 0.00000 0.00054 -0.00057 -0.00003 2.94925 D24 -2.26727 0.00000 0.00047 -0.00091 -0.00044 -2.26771 D25 0.88315 0.00001 0.00056 -0.00030 0.00027 0.88341 D26 -3.12761 -0.00001 -0.00006 -0.00024 -0.00030 -3.12791 D27 0.01730 0.00001 0.00001 0.00046 0.00047 0.01777 D28 0.00487 -0.00003 -0.00016 -0.00087 -0.00103 0.00385 D29 -3.13341 0.00000 -0.00009 -0.00017 -0.00026 -3.13366 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000504 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-8.916148D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0757 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5098 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0748 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5555 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0852 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = -0.0001 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.5332 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.4241 -DE/DX = 0.0 ! ! A3 A(3,1,6) 116.0408 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8512 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8582 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.2903 -DE/DX = 0.0 ! ! A7 A(1,6,7) 112.3851 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.4504 -DE/DX = 0.0 ! ! A9 A(1,6,9) 109.871 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.7617 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3046 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9586 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.7617 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.3046 -DE/DX = 0.0 ! ! A15 A(6,7,12) 112.3851 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.9586 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.4504 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.871 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.4241 -DE/DX = 0.0 ! ! A20 A(7,12,14) 116.0408 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5332 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8582 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8512 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2903 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.531 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.2791 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 0.9911 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -179.1987 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 109.4293 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -11.5244 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -129.9051 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -70.0651 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 168.9812 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 50.6005 -DE/DX = 0.0 ! ! D11 D(1,6,7,10) -174.9861 -DE/DX = 0.0 ! ! D12 D(1,6,7,11) -57.8981 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 63.6655 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) -53.6377 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 63.4502 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -174.9861 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 63.4502 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -179.4618 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) -57.8981 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 109.4293 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -70.0651 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -11.5244 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 168.9812 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -129.9051 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 50.6005 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.1987 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.9911 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2791 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490744 2.838131 0.689088 2 6 0 0.871573 2.312418 -0.456201 3 1 0 1.233188 3.173078 1.391696 4 1 0 0.161746 1.972524 -1.188163 5 1 0 1.908186 2.202157 -0.712153 6 6 0 -0.948056 3.004729 1.115280 7 6 0 -1.340375 2.036590 2.267772 8 1 0 -1.599420 2.820361 0.267846 9 1 0 -1.117455 4.022225 1.452362 10 1 0 -2.401474 2.142182 2.466092 11 1 0 -1.161935 1.019510 1.934116 12 6 0 -0.563099 2.305132 3.533973 13 6 0 -1.079170 2.824624 4.627999 14 1 0 0.482169 2.052424 3.509003 15 1 0 -0.484567 3.009924 5.502268 16 1 0 -2.119941 3.083987 4.696392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316470 0.000000 3 H 1.075672 2.070320 0.000000 4 H 2.093224 1.074779 3.040557 0.000000 5 H 2.092148 1.073422 2.413397 1.824656 0.000000 6 C 1.509814 2.501978 2.205124 2.757346 3.484501 7 C 2.547098 3.519776 2.946582 3.768814 4.411407 8 H 2.132263 2.624511 3.067755 2.437313 3.694032 9 H 2.137983 3.243808 2.500051 3.579107 4.141531 10 H 3.465113 4.391083 3.927829 4.466818 5.355185 11 H 2.754782 3.394169 3.266296 3.522640 4.222207 12 C 3.080266 4.240263 2.927342 4.789008 4.914004 13 C 4.240263 5.469630 3.992754 6.007802 6.150527 14 H 2.927342 3.992754 2.510555 4.708761 4.458038 15 H 4.914004 6.150527 4.458038 6.801160 6.707963 16 H 4.789008 6.007802 4.708761 6.408543 6.801160 6 7 8 9 10 6 C 0.000000 7 C 1.555457 0.000000 8 H 1.084625 2.163586 0.000000 9 H 1.085181 2.158086 1.754950 0.000000 10 H 2.163586 1.084625 2.436288 2.492170 0.000000 11 H 2.158086 1.085181 2.492170 3.041441 1.754950 12 C 2.547098 1.509814 3.465113 2.754782 2.132263 13 C 3.519776 2.501978 4.391083 3.394169 2.624511 14 H 2.946582 2.205124 3.927829 3.266296 3.067755 15 H 4.411407 3.484501 5.355185 4.222207 3.694032 16 H 3.768814 2.757346 4.466818 3.522640 2.437313 11 12 13 14 15 11 H 0.000000 12 C 2.137983 0.000000 13 C 3.243808 1.316470 0.000000 14 H 2.500051 1.075672 2.070320 0.000000 15 H 4.141531 2.092148 1.073422 2.413397 0.000000 16 H 3.579107 2.093224 1.074779 3.040557 1.824656 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263022 1.517508 -0.438538 2 6 0 -0.263022 2.722137 -0.366154 3 1 0 0.558087 1.124394 -1.395338 4 1 0 -0.563989 3.154247 0.570782 5 1 0 -0.412428 3.328528 -1.239197 6 6 0 0.483023 0.609550 0.747527 7 6 0 -0.483023 -0.609550 0.747527 8 1 0 0.336530 1.170736 1.664054 9 1 0 1.502169 0.236809 0.742689 10 1 0 -0.336530 -1.170736 1.664054 11 1 0 -1.502169 -0.236809 0.742689 12 6 0 -0.263022 -1.517508 -0.438538 13 6 0 0.263022 -2.722137 -0.366154 14 1 0 -0.558087 -1.124394 -1.395338 15 1 0 0.412428 -3.328528 -1.239197 16 1 0 0.563989 -3.154247 0.570782 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9375995 1.6561968 1.5525962 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09949 -1.05162 -0.97615 -0.86653 Alpha occ. eigenvalues -- -0.77537 -0.73716 -0.65879 -0.64042 -0.61205 Alpha occ. eigenvalues -- -0.56499 -0.55840 -0.53458 -0.50903 -0.47434 Alpha occ. eigenvalues -- -0.45907 -0.37320 -0.35201 Alpha virt. eigenvalues -- 0.18510 0.18928 0.28325 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34624 0.36227 0.37543 Alpha virt. eigenvalues -- 0.38048 0.39770 0.45082 0.49787 0.52811 Alpha virt. eigenvalues -- 0.58394 0.61655 0.85084 0.89123 0.94312 Alpha virt. eigenvalues -- 0.94646 0.98751 1.01037 1.02240 1.03404 Alpha virt. eigenvalues -- 1.09216 1.09381 1.11380 1.11959 1.13213 Alpha virt. eigenvalues -- 1.19801 1.20941 1.28292 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34872 1.37780 1.39429 1.41406 1.43201 Alpha virt. eigenvalues -- 1.43663 1.45673 1.63144 1.64859 1.67811 Alpha virt. eigenvalues -- 1.72749 1.76915 1.99121 2.09023 2.35746 Alpha virt. eigenvalues -- 2.49756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292947 0.541314 0.398321 -0.054852 -0.051322 0.269523 2 C 0.541314 5.196574 -0.041777 0.399736 0.396485 -0.081030 3 H 0.398321 -0.041777 0.454038 0.002279 -0.001997 -0.038318 4 H -0.054852 0.399736 0.002279 0.469863 -0.021686 -0.001876 5 H -0.051322 0.396485 -0.001997 -0.021686 0.466173 0.002589 6 C 0.269523 -0.081030 -0.038318 -0.001876 0.002589 5.452912 7 C -0.089704 0.000613 -0.000601 0.000052 -0.000067 0.249735 8 H -0.050738 0.001128 0.002159 0.002308 0.000060 0.391616 9 H -0.046028 0.001476 -0.000701 0.000056 -0.000060 0.382228 10 H 0.003776 -0.000035 -0.000032 -0.000002 0.000001 -0.039398 11 H -0.000133 0.001359 0.000242 0.000085 -0.000012 -0.048017 12 C 0.000241 0.000114 0.001726 0.000000 0.000002 -0.089704 13 C 0.000114 0.000000 0.000110 0.000000 0.000000 0.000613 14 H 0.001726 0.000110 0.000275 0.000000 -0.000002 -0.000601 15 H 0.000002 0.000000 -0.000002 0.000000 0.000000 -0.000067 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C -0.089704 -0.050738 -0.046028 0.003776 -0.000133 0.000241 2 C 0.000613 0.001128 0.001476 -0.000035 0.001359 0.000114 3 H -0.000601 0.002159 -0.000701 -0.000032 0.000242 0.001726 4 H 0.000052 0.002308 0.000056 -0.000002 0.000085 0.000000 5 H -0.000067 0.000060 -0.000060 0.000001 -0.000012 0.000002 6 C 0.249735 0.391616 0.382228 -0.039398 -0.048017 -0.089704 7 C 5.452912 -0.039398 -0.048017 0.391616 0.382228 0.269523 8 H -0.039398 0.496404 -0.022041 -0.002238 -0.000589 0.003776 9 H -0.048017 -0.022041 0.502998 -0.000589 0.003400 -0.000133 10 H 0.391616 -0.002238 -0.000589 0.496404 -0.022041 -0.050738 11 H 0.382228 -0.000589 0.003400 -0.022041 0.502998 -0.046028 12 C 0.269523 0.003776 -0.000133 -0.050738 -0.046028 5.292947 13 C -0.081030 -0.000035 0.001359 0.001128 0.001476 0.541314 14 H -0.038318 -0.000032 0.000242 0.002159 -0.000701 0.398321 15 H 0.002589 0.000001 -0.000012 0.000060 -0.000060 -0.051322 16 H -0.001876 -0.000002 0.000085 0.002308 0.000056 -0.054852 13 14 15 16 1 C 0.000114 0.001726 0.000002 0.000000 2 C 0.000000 0.000110 0.000000 0.000000 3 H 0.000110 0.000275 -0.000002 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 -0.000002 0.000000 0.000000 6 C 0.000613 -0.000601 -0.000067 0.000052 7 C -0.081030 -0.038318 0.002589 -0.001876 8 H -0.000035 -0.000032 0.000001 -0.000002 9 H 0.001359 0.000242 -0.000012 0.000085 10 H 0.001128 0.002159 0.000060 0.002308 11 H 0.001476 -0.000701 -0.000060 0.000056 12 C 0.541314 0.398321 -0.051322 -0.054852 13 C 5.196574 -0.041777 0.396485 0.399736 14 H -0.041777 0.454038 -0.001997 0.002279 15 H 0.396485 -0.001997 0.466173 -0.021686 16 H 0.399736 0.002279 -0.021686 0.469863 Mulliken atomic charges: 1 1 C -0.215186 2 C -0.416067 3 H 0.224277 4 H 0.204037 5 H 0.209837 6 C -0.450257 7 C -0.450257 8 H 0.217621 9 H 0.225738 10 H 0.217621 11 H 0.225738 12 C -0.215186 13 C -0.416067 14 H 0.224277 15 H 0.209837 16 H 0.204037 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009091 2 C -0.002193 6 C -0.006898 7 C -0.006898 12 C 0.009091 13 C -0.002193 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1280 Tot= 0.1280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4166 YY= -38.9486 ZZ= -36.5652 XY= -2.2424 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4398 YY= 0.0282 ZZ= 2.4116 XY= -2.2424 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6803 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3280 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5220 XYZ= -0.7052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6700 YYYY= -857.5680 ZZZZ= -147.2800 XXXY= 8.5635 XXXZ= 0.0000 YYYX= -27.5542 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -178.7573 XXZZ= -42.6698 YYZZ= -156.4083 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8120 N-N= 2.164635694166D+02 E-N=-9.711140297654D+02 KE= 2.312812242717D+02 Symmetry A KE= 1.167037399651D+02 Symmetry B KE= 1.145774843066D+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,0.4907437648,2. 8381312079,0.6890884775|C,0.8715726006,2.3124178751,-0.4562014595|H,1. 2331882356,3.1730779823,1.391695596|H,0.1617461592,1.9725238033,-1.188 1629326|H,1.9081857828,2.2021567424,-0.712152653|C,-0.9480559021,3.004 7294324,1.1152796857|C,-1.3403750732,2.0365899346,2.2677720715|H,-1.59 94202888,2.820360598,0.2678459222|H,-1.1174554977,4.0222252342,1.45236 2398|H,-2.4014740427,2.142182065,2.4660917479|H,-1.1619348162,1.019510 021,1.9341162476|C,-0.5630988104,2.3051320382,3.5339731399|C,-1.079170 4474,2.8246239344,4.6279989099|H,0.4821690213,2.0524235682,3.509003434 9|H,-0.4845666915,3.009924275,5.5022675056|H,-2.1199405047,3.083987102 2,4.6963918201||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6915303|RMS D=5.017e-009|RMSF=4.146e-005|Dipole=-0.0470298,-0.0021635,-0.0178268|Q uadrupole=1.612914,-1.8154313,0.2025173,-0.4436279,0.5288862,1.6082773 |PG=C02 [X(C6H10)]||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 13:10:09 2009.