Entering Link 1 = C:\G09W\l1.exe PID= 3432. 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=C:\Documents and Settings\jlm07\Desktop\module 3\anti1 C2h\anti_4.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- anti 4 opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.35275 -0.68151 0.00025 C -0.35275 0.68157 0.00016 C 1.86532 -0.61339 -0.00014 C 2.61156 0.47117 -0.0001 C -1.86538 0.6134 -0.00009 C -2.65995 0.60014 1.04949 H 0.03704 -1.24803 0.87225 H 0.03658 -1.24839 -0.87133 H -0.03678 1.24837 -0.87153 H -0.03707 1.24822 0.87209 H 2.34921 -1.57533 -0.00046 H 3.68308 0.40762 -0.00033 H 2.20006 1.4616 0.00015 H -2.26591 -0.27204 -0.46386 H -3.72633 0.54965 0.93774 H -2.82734 1.46266 1.66456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 estimate D2E/DX2 ! ! R2 R(1,3) 1.5141 estimate D2E/DX2 ! ! R3 R(1,7) 1.0867 estimate D2E/DX2 ! ! R4 R(1,8) 1.0867 estimate D2E/DX2 ! ! R5 R(2,5) 1.5142 estimate D2E/DX2 ! ! R6 R(2,9) 1.0867 estimate D2E/DX2 ! ! R7 R(2,10) 1.0867 estimate D2E/DX2 ! ! R8 R(3,4) 1.3165 estimate D2E/DX2 ! ! R9 R(3,11) 1.0768 estimate D2E/DX2 ! ! R10 R(4,12) 1.0734 estimate D2E/DX2 ! ! R11 R(4,13) 1.0725 estimate D2E/DX2 ! ! R12 R(5,6) 1.3165 estimate D2E/DX2 ! ! R13 R(5,14) 1.0768 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0725 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.7867 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.2365 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.2371 estimate D2E/DX2 ! ! A4 A(3,1,7) 108.2937 estimate D2E/DX2 ! ! A5 A(3,1,8) 108.2946 estimate D2E/DX2 ! ! A6 A(7,1,8) 106.6845 estimate D2E/DX2 ! ! A7 A(1,2,5) 114.7853 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.2445 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.2386 estimate D2E/DX2 ! ! A10 A(5,2,9) 108.2888 estimate D2E/DX2 ! ! A11 A(5,2,10) 108.2882 estimate D2E/DX2 ! ! A12 A(9,2,10) 106.6879 estimate D2E/DX2 ! ! A13 A(1,3,4) 127.109 estimate D2E/DX2 ! ! A14 A(1,3,11) 114.1251 estimate D2E/DX2 ! ! A15 A(4,3,11) 118.7658 estimate D2E/DX2 ! ! A16 A(3,4,12) 121.1362 estimate D2E/DX2 ! ! A17 A(3,4,13) 122.9079 estimate D2E/DX2 ! ! A18 A(12,4,13) 115.9559 estimate D2E/DX2 ! ! A19 A(2,5,6) 127.1036 estimate D2E/DX2 ! ! A20 A(2,5,14) 114.1216 estimate D2E/DX2 ! ! A21 A(6,5,14) 96.3493 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.1361 estimate D2E/DX2 ! ! A23 A(5,6,16) 122.9102 estimate D2E/DX2 ! ! A24 A(15,6,16) 86.7024 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9727 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 58.1491 estimate D2E/DX2 ! ! D3 D(3,1,2,10) -58.2089 estimate D2E/DX2 ! ! D4 D(7,1,2,5) -58.2024 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 179.974 estimate D2E/DX2 ! ! D6 D(7,1,2,10) 63.6159 estimate D2E/DX2 ! ! D7 D(8,1,2,5) 58.1463 estimate D2E/DX2 ! ! D8 D(8,1,2,9) -63.6773 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 179.9646 estimate D2E/DX2 ! ! D10 D(2,1,3,4) 0.0244 estimate D2E/DX2 ! ! D11 D(2,1,3,11) -179.9776 estimate D2E/DX2 ! ! D12 D(7,1,3,4) -122.3114 estimate D2E/DX2 ! ! D13 D(7,1,3,11) 57.6866 estimate D2E/DX2 ! ! D14 D(8,1,3,4) 122.3617 estimate D2E/DX2 ! ! D15 D(8,1,3,11) -57.6403 estimate D2E/DX2 ! ! D16 D(1,2,5,6) 91.23 estimate D2E/DX2 ! ! D17 D(1,2,5,14) -28.1516 estimate D2E/DX2 ! ! D18 D(9,2,5,6) -146.4284 estimate D2E/DX2 ! ! D19 D(9,2,5,14) 94.19 estimate D2E/DX2 ! ! D20 D(10,2,5,6) -31.1035 estimate D2E/DX2 ! ! D21 D(10,2,5,14) -150.485 estimate D2E/DX2 ! ! D22 D(1,3,4,12) 179.9953 estimate D2E/DX2 ! ! D23 D(1,3,4,13) -0.0055 estimate D2E/DX2 ! ! D24 D(11,3,4,12) -0.0027 estimate D2E/DX2 ! ! D25 D(11,3,4,13) 179.9965 estimate D2E/DX2 ! ! D26 D(2,5,6,15) -179.9975 estimate D2E/DX2 ! ! D27 D(2,5,6,16) 71.8884 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -53.1459 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -161.26 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 0.352755 -0.681513 0.000254 2 6 0 -0.352755 0.681566 0.000164 3 6 0 1.865318 -0.613390 -0.000144 4 6 0 2.611562 0.471173 -0.000100 5 6 0 -1.865380 0.613403 -0.000093 6 6 0 -2.659947 0.600145 1.049487 7 1 0 0.037039 -1.248026 0.872251 8 1 0 0.036584 -1.248385 -0.871333 9 1 0 -0.036782 1.248365 -0.871530 10 1 0 -0.037074 1.248220 0.872090 11 1 0 2.349205 -1.575329 -0.000461 12 1 0 3.683083 0.407624 -0.000332 13 1 0 2.200061 1.461601 0.000151 14 1 0 -2.265913 -0.272042 -0.463863 15 1 0 -3.726332 0.549654 0.937735 16 1 0 -2.827342 1.462664 1.664563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534838 0.000000 3 C 1.514097 2.568415 0.000000 4 C 2.535921 2.971773 1.316494 0.000000 5 C 2.568449 1.514160 3.927229 4.479200 0.000000 6 C 3.438009 2.535911 4.801293 5.376529 1.316484 7 H 1.086735 2.153091 2.122838 3.216335 2.800911 8 H 1.086725 2.153091 2.122842 3.216588 2.800497 9 H 2.153178 1.086715 2.800613 2.894329 2.122816 10 H 2.153122 1.086741 2.800978 2.894787 2.122828 11 H 2.187401 3.520534 1.076789 2.063251 4.749029 12 H 3.503899 4.045124 2.084883 1.073404 5.552277 13 H 2.829395 2.669330 2.101818 1.072511 4.152981 14 H 2.690816 2.187433 4.171166 4.955523 1.076811 15 H 4.362750 3.503921 5.787818 6.407385 2.084881 16 H 4.180961 3.082843 5.394655 5.773719 2.101831 6 7 8 9 10 6 C 0.000000 7 H 3.274275 0.000000 8 H 3.791819 1.743585 0.000000 9 H 3.315341 3.046012 2.497828 0.000000 10 H 2.707569 2.497345 3.045979 1.743620 0.000000 11 H 5.561176 2.492963 2.492695 3.798019 3.798434 12 H 6.432201 4.098318 4.098532 3.911934 3.912453 13 H 5.046077 3.575094 3.575492 2.410138 2.410516 14 H 1.790586 2.835725 2.533924 2.728893 3.010596 15 H 1.073413 4.171199 4.545900 4.168262 3.755386 16 H 1.072510 4.022471 4.688564 3.776892 2.908538 11 12 13 14 15 11 H 0.000000 12 H 2.389840 0.000000 13 H 3.040590 1.819401 0.000000 14 H 4.817947 6.005611 4.813081 0.000000 15 H 6.504453 7.469911 6.069007 2.184601 0.000000 16 H 6.228832 6.802251 5.295758 2.802606 1.473108 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518260 0.807535 0.013011 2 6 0 -0.375132 -0.409309 0.290263 3 6 0 1.989015 0.489920 -0.155780 4 6 0 2.558316 -0.695287 -0.089916 5 6 0 -1.845850 -0.091565 0.459698 6 6 0 -2.767991 -0.074331 -0.479711 7 1 0 0.171935 1.308318 -0.887138 8 1 0 0.414440 1.520704 0.826388 9 1 0 -0.028641 -0.910452 1.190124 10 1 0 -0.271806 -1.122225 -0.523420 11 1 0 2.605840 1.351028 -0.349411 12 1 0 3.616839 -0.810879 -0.225430 13 1 0 2.008132 -1.596279 0.099269 14 1 0 -2.041703 0.897787 0.836986 15 1 0 -3.788927 0.165623 -0.250960 16 1 0 -3.145821 -0.965398 -0.941796 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6396731 1.5385974 1.4502004 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4313583706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.599540405 A.U. after 13 cycles Convg = 0.8833D-08 -V/T = 2.0008 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18287 -11.17734 -11.17487 -11.17442 -11.16165 Alpha occ. eigenvalues -- -11.15851 -1.10814 -1.06364 -0.98445 -0.88723 Alpha occ. eigenvalues -- -0.78035 -0.74514 -0.65135 -0.64679 -0.60113 Alpha occ. eigenvalues -- -0.58665 -0.56039 -0.50642 -0.50071 -0.47799 Alpha occ. eigenvalues -- -0.42973 -0.37576 -0.36452 Alpha virt. eigenvalues -- 0.13415 0.19246 0.27273 0.29771 0.30187 Alpha virt. eigenvalues -- 0.32532 0.32637 0.34805 0.35656 0.36505 Alpha virt. eigenvalues -- 0.37919 0.38861 0.44710 0.49314 0.51455 Alpha virt. eigenvalues -- 0.58524 0.61753 0.85397 0.89879 0.92009 Alpha virt. eigenvalues -- 0.95843 0.99349 0.99565 1.04066 1.06271 Alpha virt. eigenvalues -- 1.07714 1.09407 1.10211 1.12398 1.13591 Alpha virt. eigenvalues -- 1.19899 1.21833 1.26280 1.31851 1.33073 Alpha virt. eigenvalues -- 1.34872 1.35863 1.39473 1.41419 1.43458 Alpha virt. eigenvalues -- 1.45030 1.50379 1.51475 1.58319 1.63160 Alpha virt. eigenvalues -- 1.73047 1.85939 2.00395 2.10885 2.26312 Alpha virt. eigenvalues -- 2.64359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.436931 0.251827 0.272728 -0.070733 -0.067349 0.000508 2 C 0.251827 5.474723 -0.068293 -0.005317 0.278655 -0.079217 3 C 0.272728 -0.068293 5.240365 0.546364 0.003299 -0.000010 4 C -0.070733 -0.005317 0.546364 5.207019 0.000004 0.000000 5 C -0.067349 0.278655 0.003299 0.000004 5.309527 0.493043 6 C 0.000508 -0.079217 -0.000010 0.000000 0.493043 5.347654 7 H 0.380741 -0.044922 -0.046539 0.000949 0.000465 0.002187 8 H 0.382333 -0.045491 -0.047924 0.001009 -0.000090 0.000037 9 H -0.047122 0.376360 0.000076 0.000888 -0.046879 0.002574 10 H -0.045236 0.383266 0.000241 0.000732 -0.047766 -0.001979 11 H -0.041391 0.002281 0.403863 -0.044093 -0.000032 -0.000001 12 H 0.002531 0.000049 -0.051192 0.397276 0.000000 0.000000 13 H -0.002894 0.000844 -0.050818 0.398819 0.000021 -0.000002 14 H -0.001472 -0.054570 0.000047 -0.000002 0.398371 -0.114853 15 H -0.000071 0.003998 0.000000 0.000000 -0.054375 0.393593 16 H 0.000036 -0.005226 0.000000 0.000000 -0.053975 0.370592 7 8 9 10 11 12 1 C 0.380741 0.382333 -0.047122 -0.045236 -0.041391 0.002531 2 C -0.044922 -0.045491 0.376360 0.383266 0.002281 0.000049 3 C -0.046539 -0.047924 0.000076 0.000241 0.403863 -0.051192 4 C 0.000949 0.001009 0.000888 0.000732 -0.044093 0.397276 5 C 0.000465 -0.000090 -0.046879 -0.047766 -0.000032 0.000000 6 C 0.002187 0.000037 0.002574 -0.001979 -0.000001 0.000000 7 H 0.499081 -0.027348 0.003432 -0.002352 -0.000809 -0.000049 8 H -0.027348 0.509509 -0.002351 0.003253 -0.000791 -0.000051 9 H 0.003432 -0.002351 0.511935 -0.026331 -0.000012 -0.000019 10 H -0.002352 0.003253 -0.026331 0.501423 -0.000005 -0.000014 11 H -0.000809 -0.000791 -0.000012 -0.000005 0.458245 -0.002723 12 H -0.000049 -0.000051 -0.000019 -0.000014 -0.002723 0.463569 13 H 0.000051 0.000052 0.000424 0.000513 0.002208 -0.021996 14 H 0.000196 0.002833 -0.000206 0.003789 -0.000001 0.000000 15 H -0.000012 -0.000005 -0.000059 -0.000125 0.000000 0.000000 16 H 0.000033 0.000003 0.000076 0.001982 0.000000 0.000000 13 14 15 16 1 C -0.002894 -0.001472 -0.000071 0.000036 2 C 0.000844 -0.054570 0.003998 -0.005226 3 C -0.050818 0.000047 0.000000 0.000000 4 C 0.398819 -0.000002 0.000000 0.000000 5 C 0.000021 0.398371 -0.054375 -0.053975 6 C -0.000002 -0.114853 0.393593 0.370592 7 H 0.000051 0.000196 -0.000012 0.000033 8 H 0.000052 0.002833 -0.000005 0.000003 9 H 0.000424 -0.000206 -0.000059 0.000076 10 H 0.000513 0.003789 -0.000125 0.001982 11 H 0.002208 -0.000001 0.000000 0.000000 12 H -0.021996 0.000000 0.000000 0.000000 13 H 0.462141 0.000000 0.000000 0.000000 14 H 0.000000 0.550537 -0.014490 0.008627 15 H 0.000000 -0.014490 0.554873 -0.090961 16 H 0.000000 0.008627 -0.090961 0.577390 Mulliken atomic charges: 1 1 C -0.451366 2 C -0.468970 3 C -0.202208 4 C -0.432913 5 C -0.212917 6 C -0.414127 7 H 0.234895 8 H 0.225020 9 H 0.227215 10 H 0.228607 11 H 0.223260 12 H 0.212620 13 H 0.210636 14 H 0.221194 15 H 0.207633 16 H 0.191423 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008549 2 C -0.013148 3 C 0.021051 4 C -0.009657 5 C 0.008277 6 C -0.015071 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 855.0491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1105 Y= 0.1434 Z= 0.1954 Tot= 0.2664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3154 YY= -37.7950 ZZ= -41.9275 XY= 0.7598 XZ= -0.2912 YZ= 0.3094 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6972 YY= 1.2177 ZZ= -2.9149 XY= 0.7598 XZ= -0.2912 YZ= 0.3094 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4104 YYY= 0.2598 ZZZ= 1.3445 XYY= 4.2708 XXY= -2.2153 XXZ= -4.1033 XZZ= -0.6472 YZZ= 0.6339 YYZ= 0.2239 XYZ= -3.0679 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -877.4299 YYYY= -141.1097 ZZZZ= -84.8250 XXXY= 8.7174 XXXZ= 1.6031 YYYX= 0.9264 YYYZ= 0.8064 ZZZX= 0.5093 ZZZY= -0.6570 XXYY= -180.6810 XXZZ= -194.1042 YYZZ= -36.7374 XXYZ= 5.2440 YYXZ= -0.5692 ZZXY= 1.6085 N-N= 2.154313583706D+02 E-N=-9.688757407010D+02 KE= 2.314140470294D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006504828 -0.004804386 -0.000250449 2 6 0.001373879 0.039085582 -0.003966119 3 6 0.000093674 0.001943734 -0.000440014 4 6 -0.000131265 0.000131253 -0.000062772 5 6 0.019273286 -0.106732097 0.022768159 6 6 -0.067829130 0.116957756 0.016112462 7 1 -0.001136464 0.000512987 -0.000088001 8 1 -0.000520124 -0.000639524 -0.000181392 9 1 0.003663376 -0.001981669 -0.000441403 10 1 0.000662437 -0.000588879 -0.001328401 11 1 -0.000658022 -0.000093645 0.000087977 12 1 -0.000054870 -0.000118421 0.000040684 13 1 0.000031497 -0.000118109 0.000011352 14 1 0.011243739 0.004520054 -0.052886295 15 1 -0.009756239 -0.054097431 -0.019999100 16 1 0.050249055 0.006022794 0.040623314 ------------------------------------------------------------------- Cartesian Forces: Max 0.116957756 RMS 0.029942905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047858818 RMS 0.014694724 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 --- 0.00305 0.00579 0.00579 0.01676 0.02828 Eigenvalues --- 0.03193 0.03193 0.03194 0.03840 0.03840 Eigenvalues --- 0.05319 0.05319 0.05962 0.09705 0.09706 Eigenvalues --- 0.13055 0.13056 0.13571 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.23316 0.28981 0.30936 0.30942 Eigenvalues --- 0.35192 0.35193 0.35194 0.35195 0.36382 Eigenvalues --- 0.36385 0.36802 0.36803 0.36915 0.36915 Eigenvalues --- 0.62813 0.628161000.000001000.000001000.00000 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=-8.16807062D-02 EMin= 3.05110662D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.02991208 RMS(Int)= 0.00127628 Iteration 2 RMS(Cart)= 0.00104946 RMS(Int)= 0.00062752 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00062752 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90042 -0.00125 0.00000 -0.00136 -0.00136 2.89906 R2 2.86123 -0.00064 0.00000 -0.00066 -0.00066 2.86057 R3 2.05363 -0.00001 0.00000 -0.00001 -0.00001 2.05362 R4 2.05361 0.00063 0.00000 0.00059 0.00059 2.05420 R5 2.86135 -0.00168 0.00000 -0.00173 -0.00173 2.85962 R6 2.05359 0.00039 0.00000 0.00036 0.00036 2.05395 R7 2.05364 -0.00118 0.00000 -0.00110 -0.00110 2.05254 R8 2.48781 -0.00017 0.00000 -0.00010 -0.00010 2.48771 R9 2.03484 -0.00021 0.00000 -0.00019 -0.00019 2.03464 R10 2.02844 -0.00005 0.00000 -0.00004 -0.00004 2.02840 R11 2.02675 -0.00012 0.00000 -0.00011 -0.00011 2.02664 R12 2.48779 0.04509 0.00000 0.02565 0.02565 2.51344 R13 2.03488 0.01488 0.00000 0.01348 0.01348 2.04836 R14 2.02846 0.01432 0.00000 0.01285 0.01285 2.04131 R15 2.02675 0.02030 0.00000 0.01818 0.01818 2.04493 A1 2.00341 -0.00212 0.00000 -0.00284 -0.00284 2.00057 A2 1.90654 -0.00050 0.00000 -0.00155 -0.00155 1.90499 A3 1.90655 0.00084 0.00000 0.00115 0.00115 1.90770 A4 1.89008 0.00164 0.00000 0.00280 0.00279 1.89288 A5 1.89010 0.00065 0.00000 0.00109 0.00109 1.89119 A6 1.86200 -0.00040 0.00000 -0.00049 -0.00049 1.86150 A7 2.00338 -0.01981 0.00000 -0.02732 -0.02731 1.97607 A8 1.90668 0.00255 0.00000 0.00088 0.00094 1.90762 A9 1.90657 0.00499 0.00000 0.00533 0.00536 1.91193 A10 1.89000 0.00905 0.00000 0.01386 0.01378 1.90377 A11 1.88999 0.00663 0.00000 0.00905 0.00900 1.89899 A12 1.86205 -0.00234 0.00000 0.00001 -0.00007 1.86198 A13 2.21847 0.00046 0.00000 0.00061 0.00061 2.21908 A14 1.99186 -0.00087 0.00000 -0.00138 -0.00138 1.99048 A15 2.07285 0.00041 0.00000 0.00076 0.00076 2.07362 A16 2.11423 -0.00015 0.00000 -0.00026 -0.00026 2.11397 A17 2.14515 0.00006 0.00000 0.00010 0.00010 2.14525 A18 2.02381 0.00009 0.00000 0.00016 0.00016 2.02397 A19 2.21838 -0.01471 0.00000 -0.00775 -0.00833 2.21004 A20 1.99180 -0.01404 0.00000 -0.01415 -0.01561 1.97618 A21 1.68161 0.04263 0.00000 0.09624 0.09575 1.77736 A22 2.11422 -0.01132 0.00000 -0.00021 -0.00230 2.11193 A23 2.14519 0.00594 0.00000 0.02796 0.02597 2.17116 A24 1.51324 0.04786 0.00000 0.11106 0.10804 1.62128 D1 3.14112 0.00028 0.00000 0.00059 0.00061 -3.14146 D2 1.01489 0.00035 0.00000 0.00091 0.00088 1.01577 D3 -1.01594 -0.00109 0.00000 -0.00260 -0.00260 -1.01853 D4 -1.01582 0.00055 0.00000 0.00108 0.00110 -1.01472 D5 3.14114 0.00063 0.00000 0.00140 0.00137 -3.14067 D6 1.11031 -0.00082 0.00000 -0.00211 -0.00210 1.10820 D7 1.01484 0.00027 0.00000 0.00027 0.00029 1.01513 D8 -1.11138 0.00034 0.00000 0.00059 0.00056 -1.11082 D9 3.14097 -0.00110 0.00000 -0.00293 -0.00292 3.13806 D10 0.00043 -0.00034 0.00000 -0.00079 -0.00079 -0.00036 D11 -3.14120 -0.00038 0.00000 -0.00095 -0.00095 3.14103 D12 -2.13474 0.00052 0.00000 0.00105 0.00105 -2.13369 D13 1.00682 0.00048 0.00000 0.00088 0.00088 1.00770 D14 2.13561 -0.00021 0.00000 -0.00041 -0.00041 2.13521 D15 -1.00601 -0.00025 0.00000 -0.00057 -0.00057 -1.00659 D16 1.59226 0.01842 0.00000 0.06157 0.06131 1.65358 D17 -0.49134 -0.01882 0.00000 -0.06610 -0.06579 -0.55713 D18 -2.55566 0.01503 0.00000 0.05451 0.05415 -2.50151 D19 1.64393 -0.02221 0.00000 -0.07316 -0.07296 1.57097 D20 -0.54286 0.02048 0.00000 0.06649 0.06626 -0.47660 D21 -2.62646 -0.01677 0.00000 -0.06118 -0.06085 -2.68731 D22 3.14151 -0.00006 0.00000 -0.00021 -0.00021 3.14130 D23 -0.00010 -0.00001 0.00000 -0.00005 -0.00005 -0.00015 D24 -0.00005 -0.00001 0.00000 -0.00004 -0.00004 -0.00009 D25 3.14153 0.00003 0.00000 0.00012 0.00012 -3.14153 D26 -3.14155 0.02315 0.00000 0.04659 0.04672 -3.09483 D27 1.25469 -0.04190 0.00000 -0.13925 -0.14099 1.11370 D28 -0.92757 0.03641 0.00000 0.11976 0.12150 -0.80607 D29 -2.81452 -0.02863 0.00000 -0.06608 -0.06621 -2.88073 Item Value Threshold Converged? Maximum Force 0.047859 0.000450 NO RMS Force 0.014695 0.000300 NO Maximum Displacement 0.128759 0.001800 NO RMS Displacement 0.029617 0.001200 NO Predicted change in Energy=-3.003091D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343592 -0.676424 0.002096 2 6 0 -0.354531 0.689627 -0.004586 3 6 0 1.855956 -0.611832 0.005532 4 6 0 2.605359 0.470484 0.003020 5 6 0 -1.864358 0.588042 -0.007700 6 6 0 -2.664448 0.626783 1.054092 7 1 0 0.021250 -1.237197 0.875375 8 1 0 0.027225 -1.245906 -0.868104 9 1 0 -0.034520 1.252300 -0.877716 10 1 0 -0.043853 1.260747 0.865497 11 1 0 2.336224 -1.575455 0.010769 12 1 0 3.676645 0.403519 0.006176 13 1 0 2.196901 1.462095 -0.002090 14 1 0 -2.232907 -0.286155 -0.531999 15 1 0 -3.732517 0.502581 0.950808 16 1 0 -2.771934 1.482520 1.707669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534118 0.000000 3 C 1.513747 2.565181 0.000000 4 C 2.535940 2.968001 1.316442 0.000000 5 C 2.544408 1.513243 3.909042 4.471275 0.000000 6 C 3.442869 2.541745 4.802885 5.375877 1.330055 7 H 1.086731 2.151324 2.124583 3.217887 2.768905 8 H 1.087036 2.153530 2.123570 3.217395 2.771597 9 H 2.153373 1.086905 2.798038 2.890656 2.132246 10 H 2.155970 1.086160 2.802743 2.895981 2.128201 11 H 2.186073 3.517243 1.076687 2.063580 4.725034 12 H 3.503646 4.041331 2.084669 1.073381 5.544092 13 H 2.829847 2.665805 2.101778 1.072453 4.154253 14 H 2.660059 2.181424 4.136884 4.926212 1.083946 15 H 4.347962 3.515474 5.776374 6.408433 2.101443 16 H 4.156503 3.066649 5.357327 5.731084 2.136885 6 7 8 9 10 6 C 0.000000 7 H 3.274040 0.000000 8 H 3.800909 1.743511 0.000000 9 H 3.322600 3.045329 2.498988 0.000000 10 H 2.702776 2.498812 3.048563 1.743258 0.000000 11 H 5.562832 2.494206 2.492487 3.795528 3.799917 12 H 6.430975 4.099922 4.099174 3.908253 3.913487 13 H 5.044401 3.576252 3.576415 2.406236 2.411271 14 H 1.880257 2.822482 2.478364 2.705415 3.022889 15 H 1.080215 4.138029 4.527838 4.192942 3.766741 16 H 1.082128 3.986408 4.681262 3.772354 2.863715 11 12 13 14 15 11 H 0.000000 12 H 2.390207 0.000000 13 H 3.040771 1.819421 0.000000 14 H 4.778478 5.973951 4.791699 0.000000 15 H 6.483173 7.469794 6.081668 2.251588 0.000000 16 H 6.190635 6.755997 5.254809 2.904285 1.567112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511726 0.805096 -0.000235 2 6 0 -0.373957 -0.410380 0.302586 3 6 0 1.982315 0.487807 -0.167937 4 6 0 2.555433 -0.694143 -0.081059 5 6 0 -1.836606 -0.057449 0.463838 6 6 0 -2.773441 -0.106945 -0.478997 7 1 0 0.158003 1.286589 -0.907996 8 1 0 0.407755 1.533700 0.799748 9 1 0 -0.022820 -0.893358 1.210770 10 1 0 -0.275783 -1.139612 -0.496367 11 1 0 2.595072 1.347188 -0.380655 12 1 0 3.613788 -0.808958 -0.218358 13 1 0 2.008802 -1.592911 0.127667 14 1 0 -1.994491 0.929833 0.882507 15 1 0 -3.786288 0.207709 -0.274061 16 1 0 -3.096860 -1.014099 -0.972427 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5300899 1.5427800 1.4550814 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2514476909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.628065399 A.U. after 11 cycles Convg = 0.4104D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003570051 -0.003556024 0.000267102 2 6 0.000058996 0.034319736 -0.004063930 3 6 0.000219055 0.000648579 -0.000394045 4 6 -0.000140152 0.000071970 -0.000041329 5 6 0.006837806 -0.093143876 0.034944894 6 6 -0.053853689 0.097735366 -0.004757654 7 1 -0.000831545 0.000488727 -0.000098949 8 1 -0.000378385 -0.000329690 -0.000130355 9 1 0.002373309 -0.002052738 -0.000559227 10 1 0.000307053 -0.000852294 -0.000882550 11 1 -0.000227647 -0.000078517 0.000075764 12 1 -0.000031747 -0.000084198 0.000027906 13 1 0.000021307 -0.000056449 0.000012272 14 1 0.007087866 0.011787704 -0.036060274 15 1 0.000224130 -0.040698422 -0.012677221 16 1 0.041903693 -0.004199876 0.024337595 ------------------------------------------------------------------- Cartesian Forces: Max 0.097735366 RMS 0.024717062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037156516 RMS 0.010154278 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.85D-02 DEPred=-3.00D-02 R= 9.50D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9959D-01 Trust test= 9.50D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05644674 RMS(Int)= 0.01213086 Iteration 2 RMS(Cart)= 0.00919076 RMS(Int)= 0.00423497 Iteration 3 RMS(Cart)= 0.00023804 RMS(Int)= 0.00422879 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00422879 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00422879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89906 0.00033 -0.00272 0.00000 -0.00272 2.89634 R2 2.86057 -0.00014 -0.00132 0.00000 -0.00132 2.85925 R3 2.05362 -0.00009 -0.00001 0.00000 -0.00001 2.05361 R4 2.05420 0.00039 0.00117 0.00000 0.00117 2.05537 R5 2.85962 -0.00029 -0.00347 0.00000 -0.00347 2.85615 R6 2.05395 0.00009 0.00072 0.00000 0.00072 2.05467 R7 2.05254 -0.00107 -0.00220 0.00000 -0.00220 2.05035 R8 2.48771 -0.00014 -0.00020 0.00000 -0.00020 2.48752 R9 2.03464 -0.00003 -0.00038 0.00000 -0.00038 2.03426 R10 2.02840 -0.00003 -0.00009 0.00000 -0.00009 2.02831 R11 2.02664 -0.00006 -0.00022 0.00000 -0.00022 2.02643 R12 2.51344 0.01410 0.05129 0.00000 0.05129 2.56473 R13 2.04836 0.00553 0.02696 0.00000 0.02696 2.07533 R14 2.04131 0.00567 0.02571 0.00000 0.02571 2.06702 R15 2.04493 0.00722 0.03635 0.00000 0.03635 2.08128 A1 2.00057 -0.00028 -0.00567 0.00000 -0.00567 1.99490 A2 1.90499 -0.00076 -0.00309 0.00000 -0.00308 1.90191 A3 1.90770 0.00019 0.00230 0.00000 0.00231 1.91001 A4 1.89288 0.00084 0.00559 0.00000 0.00557 1.89845 A5 1.89119 0.00010 0.00219 0.00000 0.00219 1.89338 A6 1.86150 -0.00008 -0.00099 0.00000 -0.00100 1.86051 A7 1.97607 -0.01341 -0.05462 0.00000 -0.05454 1.92153 A8 1.90762 0.00166 0.00188 0.00000 0.00223 1.90985 A9 1.91193 0.00309 0.01072 0.00000 0.01088 1.92282 A10 1.90377 0.00609 0.02755 0.00000 0.02706 1.93084 A11 1.89899 0.00454 0.01801 0.00000 0.01770 1.91669 A12 1.86198 -0.00128 -0.00015 0.00000 -0.00067 1.86131 A13 2.21908 0.00014 0.00122 0.00000 0.00122 2.22031 A14 1.99048 -0.00031 -0.00275 0.00000 -0.00275 1.98773 A15 2.07362 0.00018 0.00153 0.00000 0.00153 2.07515 A16 2.11397 -0.00012 -0.00051 0.00000 -0.00051 2.11346 A17 2.14525 0.00006 0.00020 0.00000 0.00020 2.14545 A18 2.02397 0.00006 0.00031 0.00000 0.00031 2.02428 A19 2.21004 -0.01018 -0.01667 0.00000 -0.02198 2.18806 A20 1.97618 -0.00647 -0.03123 0.00000 -0.04055 1.93563 A21 1.77736 0.02891 0.19149 0.00000 0.18851 1.96587 A22 2.11193 -0.00855 -0.00459 0.00000 -0.02057 2.09135 A23 2.17116 -0.00022 0.05194 0.00000 0.03647 2.20762 A24 1.62128 0.03716 0.21608 0.00000 0.19732 1.81860 D1 -3.14146 0.00019 0.00121 0.00000 0.00131 -3.14015 D2 1.01577 0.00028 0.00176 0.00000 0.00160 1.01737 D3 -1.01853 -0.00089 -0.00519 0.00000 -0.00515 -1.02368 D4 -1.01472 0.00052 0.00220 0.00000 0.00231 -1.01241 D5 -3.14067 0.00061 0.00275 0.00000 0.00260 -3.13807 D6 1.10820 -0.00055 -0.00421 0.00000 -0.00415 1.10405 D7 1.01513 0.00011 0.00057 0.00000 0.00068 1.01580 D8 -1.11082 0.00020 0.00112 0.00000 0.00096 -1.10985 D9 3.13806 -0.00096 -0.00583 0.00000 -0.00579 3.13227 D10 -0.00036 -0.00023 -0.00157 0.00000 -0.00158 -0.00194 D11 3.14103 -0.00026 -0.00190 0.00000 -0.00191 3.13912 D12 -2.13369 0.00031 0.00210 0.00000 0.00211 -2.13158 D13 1.00770 0.00027 0.00177 0.00000 0.00178 1.00948 D14 2.13521 -0.00009 -0.00082 0.00000 -0.00083 2.13438 D15 -1.00659 -0.00013 -0.00115 0.00000 -0.00116 -1.00774 D16 1.65358 0.01389 0.12263 0.00000 0.12012 1.77370 D17 -0.55713 -0.01479 -0.13158 0.00000 -0.12876 -0.68589 D18 -2.50151 0.01135 0.10830 0.00000 0.10516 -2.39635 D19 1.57097 -0.01732 -0.14591 0.00000 -0.14372 1.42725 D20 -0.47660 0.01566 0.13252 0.00000 0.13017 -0.34643 D21 -2.68731 -0.01301 -0.12169 0.00000 -0.11871 -2.80602 D22 3.14130 -0.00004 -0.00042 0.00000 -0.00042 3.14088 D23 -0.00015 -0.00001 -0.00010 0.00000 -0.00010 -0.00025 D24 -0.00009 -0.00001 -0.00008 0.00000 -0.00008 -0.00016 D25 -3.14153 0.00003 0.00024 0.00000 0.00024 -3.14129 D26 -3.09483 0.01525 0.09344 0.00000 0.09202 -3.00281 D27 1.11370 -0.03492 -0.28199 0.00000 -0.29192 0.82177 D28 -0.80607 0.02957 0.24301 0.00000 0.25294 -0.55313 D29 -2.88073 -0.02060 -0.13242 0.00000 -0.13100 -3.01173 Item Value Threshold Converged? Maximum Force 0.037157 0.000450 NO RMS Force 0.010154 0.000300 NO Maximum Displacement 0.246944 0.001800 NO RMS Displacement 0.057979 0.001200 NO Predicted change in Energy=-3.122630D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323602 -0.666924 0.006620 2 6 0 -0.360431 0.704500 -0.013186 3 6 0 1.835485 -0.608508 0.017281 4 6 0 2.590612 0.469667 0.009325 5 6 0 -1.862359 0.535633 -0.020543 6 6 0 -2.674581 0.681791 1.056917 7 1 0 -0.011349 -1.216170 0.882465 8 1 0 0.006863 -1.241898 -0.860605 9 1 0 -0.033035 1.259290 -0.889091 10 1 0 -0.059768 1.285057 0.852708 11 1 0 2.308985 -1.575125 0.033610 12 1 0 3.661408 0.396506 0.018985 13 1 0 2.187741 1.463324 -0.006520 14 1 0 -2.159074 -0.304427 -0.662676 15 1 0 -3.732009 0.412313 0.981622 16 1 0 -2.658009 1.510700 1.781927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532677 0.000000 3 C 1.513049 2.558704 0.000000 4 C 2.535977 2.960457 1.316337 0.000000 5 C 2.495057 1.511410 3.870987 4.453560 0.000000 6 C 3.451269 2.549691 4.804832 5.372588 1.357197 7 H 1.086724 2.147795 2.128049 3.220966 2.703789 8 H 1.087657 2.154412 2.125023 3.219004 2.712806 9 H 2.154018 1.087285 2.793125 2.883432 2.150461 10 H 2.161729 1.084997 2.806334 2.898391 2.138584 11 H 2.183416 3.510650 1.076484 2.064238 4.675291 12 H 3.503139 4.033743 2.084239 1.073336 5.525660 13 H 2.830750 2.658766 2.101699 1.072339 4.155012 14 H 2.596736 2.162149 4.063410 4.859045 1.098215 15 H 4.308522 3.527400 5.741865 6.397201 2.124884 16 H 4.096799 3.025104 5.272239 5.636833 2.198342 6 7 8 9 10 6 C 0.000000 7 H 3.274980 0.000000 8 H 3.816755 1.743356 0.000000 9 H 3.331398 3.044140 2.501669 0.000000 10 H 2.691260 2.501873 3.053750 1.742195 0.000000 11 H 5.565677 2.496669 2.492073 3.790824 3.802967 12 H 6.426776 4.103105 4.100456 3.901014 3.915580 13 H 5.038241 3.578545 3.578256 2.398418 2.412747 14 H 2.048261 2.798474 2.368398 2.648870 3.038081 15 H 1.093819 4.062646 4.484348 4.230761 3.776725 16 H 1.101365 3.905081 4.654172 3.753402 2.768613 11 12 13 14 15 11 H 0.000000 12 H 2.390939 0.000000 13 H 3.041132 1.819463 0.000000 14 H 4.697131 5.902031 4.738173 0.000000 15 H 6.429793 7.455838 6.092987 2.385698 0.000000 16 H 6.103274 6.654654 5.165470 3.085402 1.732172 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498059 0.800025 -0.026247 2 6 0 -0.373104 -0.410885 0.325704 3 6 0 1.968209 0.482518 -0.191064 4 6 0 2.548175 -0.692234 -0.063239 5 6 0 -1.817523 0.011591 0.465445 6 6 0 -2.783673 -0.171917 -0.469897 7 1 0 0.130639 1.243695 -0.947728 8 1 0 0.393553 1.557976 0.746790 9 1 0 -0.013899 -0.858634 1.249112 10 1 0 -0.284985 -1.171280 -0.443226 11 1 0 2.573456 1.337080 -0.440498 12 1 0 3.606171 -0.806270 -0.203560 13 1 0 2.007991 -1.585228 0.183078 14 1 0 -1.894116 0.985702 0.966759 15 1 0 -3.768490 0.283484 -0.331381 16 1 0 -2.991184 -1.101114 -1.023554 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3231505 1.5534050 1.4658779 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0301689929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.661625641 A.U. after 11 cycles Convg = 0.7468D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002717880 -0.001331800 0.001289835 2 6 -0.001924277 0.025674601 -0.003689993 3 6 0.000517670 -0.001900467 -0.000265511 4 6 -0.000167713 -0.000053127 -0.000003337 5 6 -0.010867437 -0.059826806 0.051845636 6 6 -0.026126505 0.054094294 -0.036992699 7 1 -0.000184725 0.000417298 -0.000132249 8 1 -0.000006864 0.000263336 -0.000002596 9 1 -0.000072726 -0.002295753 -0.000911413 10 1 -0.000162136 -0.001433874 0.000098077 11 1 0.000626260 -0.000067699 0.000060401 12 1 0.000016476 -0.000021605 -0.000000654 13 1 -0.000005674 0.000057997 0.000019671 14 1 -0.003228552 0.020554948 -0.007188993 15 1 0.013708598 -0.015430764 -0.002373456 16 1 0.025159726 -0.018700580 -0.001752719 ------------------------------------------------------------------- Cartesian Forces: Max 0.059826806 RMS 0.017056796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038119249 RMS 0.007512322 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Linear search step of 0.530 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.88725. Iteration 1 RMS(Cart)= 0.05047458 RMS(Int)= 0.00997674 Iteration 2 RMS(Cart)= 0.00692017 RMS(Int)= 0.00561184 Iteration 3 RMS(Cart)= 0.00017581 RMS(Int)= 0.00560925 Iteration 4 RMS(Cart)= 0.00000228 RMS(Int)= 0.00560925 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00560925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89634 0.00394 -0.00242 0.00000 -0.00242 2.89392 R2 2.85925 0.00091 -0.00117 0.00000 -0.00117 2.85808 R3 2.05361 -0.00026 -0.00001 0.00000 -0.00001 2.05360 R4 2.05537 -0.00014 0.00104 0.00000 0.00104 2.05642 R5 2.85615 0.00349 -0.00307 0.00000 -0.00307 2.85308 R6 2.05467 -0.00046 0.00064 0.00000 0.00064 2.05531 R7 2.05035 -0.00073 -0.00195 0.00000 -0.00195 2.04840 R8 2.48752 -0.00010 -0.00018 0.00000 -0.00018 2.48734 R9 2.03426 0.00034 -0.00034 0.00000 -0.00034 2.03392 R10 2.02831 0.00002 -0.00008 0.00000 -0.00008 2.02823 R11 2.02643 0.00006 -0.00019 0.00000 -0.00019 2.02623 R12 2.56473 -0.03812 0.04551 0.00000 0.04551 2.61024 R13 2.07533 -0.01065 0.02392 0.00000 0.02392 2.09925 R14 2.06702 -0.00929 0.02281 0.00000 0.02281 2.08983 R15 2.08128 -0.01485 0.03225 0.00000 0.03225 2.11353 A1 1.99490 0.00335 -0.00503 0.00000 -0.00503 1.98987 A2 1.90191 -0.00124 -0.00273 0.00000 -0.00272 1.89919 A3 1.91001 -0.00103 0.00205 0.00000 0.00206 1.91207 A4 1.89845 -0.00074 0.00494 0.00000 0.00492 1.90337 A5 1.89338 -0.00104 0.00194 0.00000 0.00194 1.89531 A6 1.86051 0.00055 -0.00088 0.00000 -0.00089 1.85961 A7 1.92153 0.00003 -0.04839 0.00000 -0.04827 1.87326 A8 1.90985 -0.00056 0.00198 0.00000 0.00239 1.91223 A9 1.92282 -0.00113 0.00966 0.00000 0.00984 1.93266 A10 1.93084 0.00019 0.02401 0.00000 0.02345 1.95429 A11 1.91669 0.00039 0.01571 0.00000 0.01536 1.93205 A12 1.86131 0.00109 -0.00060 0.00000 -0.00118 1.86013 A13 2.22031 -0.00051 0.00109 0.00000 0.00109 2.22139 A14 1.98773 0.00080 -0.00244 0.00000 -0.00244 1.98529 A15 2.07515 -0.00029 0.00136 0.00000 0.00136 2.07651 A16 2.11346 -0.00004 -0.00045 0.00000 -0.00045 2.11300 A17 2.14545 0.00004 0.00018 0.00000 0.00018 2.14563 A18 2.02428 0.00000 0.00028 0.00000 0.00028 2.02455 A19 2.18806 -0.00202 -0.01951 0.00000 -0.02760 2.16046 A20 1.93563 0.00710 -0.03598 0.00000 -0.04748 1.88815 A21 1.96587 0.00357 0.16726 0.00000 0.16374 2.12961 A22 2.09135 -0.00026 -0.01825 0.00000 -0.04036 2.05099 A23 2.20762 -0.00873 0.03235 0.00000 0.01048 2.21810 A24 1.81860 0.01964 0.17508 0.00000 0.15200 1.97061 D1 -3.14015 -0.00006 0.00116 0.00000 0.00128 -3.13887 D2 1.01737 0.00005 0.00142 0.00000 0.00125 1.01862 D3 -1.02368 -0.00029 -0.00457 0.00000 -0.00453 -1.02822 D4 -1.01241 0.00036 0.00205 0.00000 0.00218 -1.01023 D5 -3.13807 0.00046 0.00231 0.00000 0.00215 -3.13592 D6 1.10405 0.00013 -0.00368 0.00000 -0.00363 1.10042 D7 1.01580 -0.00026 0.00060 0.00000 0.00072 1.01652 D8 -1.10985 -0.00015 0.00086 0.00000 0.00069 -1.10916 D9 3.13227 -0.00049 -0.00513 0.00000 -0.00509 3.12718 D10 -0.00194 0.00000 -0.00140 0.00000 -0.00141 -0.00335 D11 3.13912 -0.00003 -0.00170 0.00000 -0.00170 3.13742 D12 -2.13158 -0.00014 0.00187 0.00000 0.00189 -2.12969 D13 1.00948 -0.00016 0.00158 0.00000 0.00160 1.01108 D14 2.13438 0.00017 -0.00073 0.00000 -0.00074 2.13364 D15 -1.00774 0.00014 -0.00102 0.00000 -0.00103 -1.00877 D16 1.77370 0.00660 0.10658 0.00000 0.10192 1.87562 D17 -0.68589 -0.00861 -0.11425 0.00000 -0.10924 -0.79514 D18 -2.39635 0.00604 0.09330 0.00000 0.08796 -2.30839 D19 1.42725 -0.00917 -0.12752 0.00000 -0.12320 1.30404 D20 -0.34643 0.00773 0.11549 0.00000 0.11101 -0.23542 D21 -2.80602 -0.00747 -0.10533 0.00000 -0.10016 -2.90617 D22 3.14088 -0.00001 -0.00038 0.00000 -0.00038 3.14050 D23 -0.00025 0.00000 -0.00009 0.00000 -0.00009 -0.00034 D24 -0.00016 0.00001 -0.00007 0.00000 -0.00007 -0.00023 D25 -3.14129 0.00003 0.00021 0.00000 0.00021 -3.14108 D26 -3.00281 0.00222 0.08164 0.00000 0.07661 -2.92620 D27 0.82177 -0.02467 -0.25901 0.00000 -0.26989 0.55188 D28 -0.55313 0.01875 0.22442 0.00000 0.23530 -0.31782 D29 -3.01173 -0.00814 -0.11623 0.00000 -0.11120 -3.12292 Item Value Threshold Converged? Maximum Force 0.038119 0.000450 NO RMS Force 0.007512 0.000300 NO Maximum Displacement 0.205770 0.001800 NO RMS Displacement 0.051292 0.001200 NO Predicted change in Energy=-6.485431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303300 -0.659031 0.011672 2 6 0 -0.368958 0.716550 -0.020418 3 6 0 1.814675 -0.605153 0.028504 4 6 0 2.574260 0.469717 0.015031 5 6 0 -1.861264 0.487695 -0.030033 6 6 0 -2.682858 0.732322 1.053052 7 1 0 -0.042315 -1.197636 0.889971 8 1 0 -0.013602 -1.239529 -0.852499 9 1 0 -0.035606 1.264404 -0.898857 10 1 0 -0.077345 1.306369 0.841007 11 1 0 2.282672 -1.574017 0.055157 12 1 0 3.644609 0.391741 0.030388 13 1 0 2.175822 1.464839 -0.010845 14 1 0 -2.084977 -0.309302 -0.770836 15 1 0 -3.715212 0.338077 1.010507 16 1 0 -2.549119 1.518684 1.837041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531399 0.000000 3 C 1.512429 2.552948 0.000000 4 C 2.536009 2.953763 1.316243 0.000000 5 C 2.449910 1.509783 3.835397 4.435789 0.000000 6 C 3.455065 2.550828 4.802743 5.365048 1.381279 7 H 1.086717 2.144670 2.131096 3.223670 2.644868 8 H 1.088208 2.155199 2.126310 3.220428 2.659626 9 H 2.154884 1.087622 2.789046 2.877172 2.165909 10 H 2.166907 1.083965 2.809594 2.900558 2.147395 11 H 2.181056 3.504789 1.076303 2.064820 4.629267 12 H 3.502688 4.027009 2.083858 1.073296 5.507041 13 H 2.831550 2.652533 2.101629 1.072237 4.153702 14 H 2.537419 2.135467 3.991710 4.788835 1.110875 15 H 4.259147 3.521855 5.695055 6.369125 2.131251 16 H 4.026253 2.974337 5.179207 5.537966 2.240993 6 7 8 9 10 6 C 0.000000 7 H 3.274722 0.000000 8 H 3.826781 1.743210 0.000000 9 H 3.331817 3.043286 2.504459 0.000000 10 H 2.676414 2.504729 3.058370 1.740870 0.000000 11 H 5.565203 2.498827 2.491705 3.786976 3.805767 12 H 6.418620 4.105899 4.101590 3.894742 3.917473 13 H 5.027448 3.580555 3.579884 2.391475 2.414027 14 H 2.183807 2.778468 2.272132 2.587057 3.039576 15 H 1.105890 3.982853 4.434135 4.247735 3.768341 16 H 1.118432 3.815679 4.611965 3.723916 2.673356 11 12 13 14 15 11 H 0.000000 12 H 2.391588 0.000000 13 H 3.041450 1.819499 0.000000 14 H 4.621485 5.827656 4.677560 0.000000 15 H 6.367370 7.424990 6.084162 2.499990 0.000000 16 H 6.007172 6.549525 5.073722 3.218383 1.853851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484667 0.795423 -0.047343 2 6 0 -0.374498 -0.410263 0.344245 3 6 0 1.954322 0.477186 -0.209445 4 6 0 2.539599 -0.690711 -0.048311 5 6 0 -1.800361 0.072300 0.460395 6 6 0 -2.789971 -0.228242 -0.455180 7 1 0 0.106120 1.207828 -0.978782 8 1 0 0.379502 1.576629 0.702893 9 1 0 -0.009320 -0.829443 1.279047 10 1 0 -0.295111 -1.195548 -0.398725 11 1 0 2.553522 1.326568 -0.488618 12 1 0 3.597261 -0.804561 -0.190977 13 1 0 2.004490 -1.577711 0.228421 14 1 0 -1.798888 1.022828 1.035319 15 1 0 -3.736232 0.340356 -0.389770 16 1 0 -2.883888 -1.161102 -1.064969 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1491881 1.5663521 1.4776738 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0061733269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.669901542 A.U. after 11 cycles Convg = 0.7658D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008778498 0.000352712 0.002177905 2 6 -0.002692918 0.018702581 -0.002955890 3 6 0.000841610 -0.004122079 -0.000101576 4 6 -0.000206790 -0.000173189 0.000026843 5 6 -0.019275188 -0.025148020 0.059659253 6 6 -0.002875186 0.011765784 -0.055414510 7 1 0.000443646 0.000311253 -0.000173153 8 1 0.000457297 0.000735542 0.000159949 9 1 -0.002052980 -0.002608026 -0.001325685 10 1 -0.000383386 -0.002005655 0.001030520 11 1 0.001375884 -0.000077215 0.000057039 12 1 0.000059252 0.000027200 -0.000030004 13 1 -0.000038141 0.000151802 0.000031294 14 1 -0.014289985 0.023096600 0.012738658 15 1 0.019356122 0.004893238 0.003467752 16 1 0.010502263 -0.025902529 -0.019348396 ------------------------------------------------------------------- Cartesian Forces: Max 0.059659253 RMS 0.014953633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.073590585 RMS 0.011619319 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00578 0.00579 0.01682 0.02218 Eigenvalues --- 0.03148 0.03193 0.03193 0.03908 0.03984 Eigenvalues --- 0.04566 0.05348 0.05504 0.08514 0.09575 Eigenvalues --- 0.12271 0.12975 0.13223 0.15510 0.16000 Eigenvalues --- 0.16000 0.16000 0.16553 0.21856 0.21999 Eigenvalues --- 0.22047 0.22423 0.29052 0.30942 0.31047 Eigenvalues --- 0.35190 0.35193 0.35194 0.35196 0.36385 Eigenvalues --- 0.36485 0.36803 0.36833 0.36915 0.37856 Eigenvalues --- 0.62813 0.651011000.000001000.000001000.00000 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=-2.80878501D-02 EMin= 3.05114346D-03 Quartic linear search produced a step of -0.03068. Iteration 1 RMS(Cart)= 0.07348082 RMS(Int)= 0.01040338 Iteration 2 RMS(Cart)= 0.00916887 RMS(Int)= 0.00280203 Iteration 3 RMS(Cart)= 0.00023617 RMS(Int)= 0.00279204 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00279204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89392 0.00770 0.00007 0.02152 0.02160 2.91552 R2 2.85808 0.00188 0.00004 0.00501 0.00504 2.86312 R3 2.05360 -0.00044 0.00000 -0.00103 -0.00103 2.05257 R4 2.05642 -0.00065 -0.00003 -0.00152 -0.00155 2.05487 R5 2.85308 0.00821 0.00009 0.02113 0.02122 2.87430 R6 2.05531 -0.00087 -0.00002 -0.00212 -0.00213 2.05317 R7 2.04840 -0.00038 0.00006 -0.00096 -0.00090 2.04750 R8 2.48734 -0.00010 0.00001 -0.00013 -0.00013 2.48721 R9 2.03392 0.00067 0.00001 0.00154 0.00155 2.03547 R10 2.02823 0.00006 0.00000 0.00013 0.00013 2.02837 R11 2.02623 0.00015 0.00001 0.00035 0.00036 2.02659 R12 2.61024 -0.07359 -0.00140 -0.10553 -0.10693 2.50331 R13 2.09925 -0.02219 -0.00073 -0.05274 -0.05347 2.04577 R14 2.08983 -0.01995 -0.00070 -0.04695 -0.04765 2.04218 R15 2.11353 -0.03052 -0.00099 -0.07169 -0.07268 2.04085 A1 1.98987 0.00647 0.00015 0.02452 0.02468 2.01455 A2 1.89919 -0.00162 0.00008 -0.00469 -0.00462 1.89457 A3 1.91207 -0.00200 -0.00006 -0.00775 -0.00780 1.90427 A4 1.90337 -0.00214 -0.00015 -0.00664 -0.00683 1.89654 A5 1.89531 -0.00211 -0.00006 -0.00763 -0.00768 1.88764 A6 1.85961 0.00108 0.00003 0.00076 0.00073 1.86034 A7 1.87326 0.01280 0.00148 0.04457 0.04621 1.91948 A8 1.91223 -0.00306 -0.00007 -0.00826 -0.00826 1.90398 A9 1.93266 -0.00535 -0.00030 -0.02282 -0.02308 1.90958 A10 1.95429 -0.00500 -0.00072 -0.01892 -0.01969 1.93460 A11 1.93205 -0.00336 -0.00047 -0.01046 -0.01073 1.92132 A12 1.86013 0.00351 0.00004 0.01422 0.01405 1.87418 A13 2.22139 -0.00109 -0.00003 -0.00394 -0.00398 2.21742 A14 1.98529 0.00177 0.00007 0.00782 0.00789 1.99318 A15 2.07651 -0.00068 -0.00004 -0.00388 -0.00392 2.07259 A16 2.11300 0.00003 0.00001 0.00012 0.00014 2.11314 A17 2.14563 0.00001 -0.00001 0.00005 0.00005 2.14568 A18 2.02455 -0.00004 -0.00001 -0.00018 -0.00019 2.02437 A19 2.16046 0.00419 0.00085 0.03338 0.02636 2.18682 A20 1.88815 0.01790 0.00146 0.11782 0.11290 2.00104 A21 2.12961 -0.01678 -0.00502 -0.04938 -0.06439 2.06522 A22 2.05099 0.00949 0.00124 0.05709 0.05410 2.10509 A23 2.21810 -0.01375 -0.00032 -0.05345 -0.05800 2.16010 A24 1.97061 0.00674 -0.00466 0.04872 0.03979 2.01039 D1 -3.13887 -0.00032 -0.00004 -0.00197 -0.00192 -3.14080 D2 1.01862 -0.00030 -0.00004 -0.00142 -0.00146 1.01716 D3 -1.02822 0.00046 0.00014 -0.00022 -0.00019 -1.02841 D4 -1.01023 0.00013 -0.00007 0.00267 0.00270 -1.00753 D5 -3.13592 0.00015 -0.00007 0.00322 0.00316 -3.13276 D6 1.10042 0.00091 0.00011 0.00443 0.00443 1.10486 D7 1.01652 -0.00060 -0.00002 -0.00335 -0.00326 1.01326 D8 -1.10916 -0.00057 -0.00002 -0.00280 -0.00280 -1.11196 D9 3.12718 0.00018 0.00016 -0.00159 -0.00153 3.12565 D10 -0.00335 0.00018 0.00004 0.00198 0.00203 -0.00133 D11 3.13742 0.00016 0.00005 0.00157 0.00162 3.13904 D12 -2.12969 -0.00057 -0.00006 -0.00381 -0.00385 -2.13354 D13 1.01108 -0.00059 -0.00005 -0.00423 -0.00426 1.00682 D14 2.13364 0.00045 0.00002 0.00304 0.00304 2.13668 D15 -1.00877 0.00043 0.00003 0.00262 0.00263 -1.00614 D16 1.87562 0.00179 -0.00313 0.06983 0.07149 1.94710 D17 -0.79514 -0.00498 0.00335 -0.13113 -0.13239 -0.92753 D18 -2.30839 0.00335 -0.00270 0.07729 0.07919 -2.22920 D19 1.30404 -0.00342 0.00378 -0.12366 -0.12469 1.17936 D20 -0.23542 0.00226 -0.00341 0.07589 0.07720 -0.15822 D21 -2.90617 -0.00450 0.00307 -0.12507 -0.12668 -3.03285 D22 3.14050 0.00002 0.00001 0.00013 0.00015 3.14064 D23 -0.00034 0.00002 0.00000 0.00022 0.00022 -0.00012 D24 -0.00023 0.00003 0.00000 0.00056 0.00056 0.00033 D25 -3.14108 0.00004 -0.00001 0.00065 0.00064 -3.14043 D26 -2.92620 -0.00659 -0.00235 -0.08579 -0.08198 -3.00818 D27 0.55188 -0.01764 0.00828 -0.29377 -0.27979 0.27209 D28 -0.31782 0.01092 -0.00722 0.18829 0.17537 -0.14245 D29 -3.12292 -0.00013 0.00341 -0.01969 -0.02244 3.13782 Item Value Threshold Converged? Maximum Force 0.073591 0.000450 NO RMS Force 0.011619 0.000300 NO Maximum Displacement 0.324179 0.001800 NO RMS Displacement 0.077748 0.001200 NO Predicted change in Energy=-1.768638D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339026 -0.679627 0.029857 2 6 0 -0.392468 0.678386 -0.002305 3 6 0 1.852203 -0.603472 0.033602 4 6 0 2.591458 0.485252 0.011152 5 6 0 -1.897449 0.458131 -0.001750 6 6 0 -2.715195 0.762587 0.994952 7 1 0 0.016269 -1.225178 0.911886 8 1 0 0.031638 -1.269937 -0.830062 9 1 0 -0.082519 1.228089 -0.886741 10 1 0 -0.101894 1.264455 0.861429 11 1 0 2.342506 -1.562205 0.058728 12 1 0 3.663245 0.427377 0.017258 13 1 0 2.174324 1.472927 -0.013277 14 1 0 -2.256525 -0.208478 -0.775488 15 1 0 -3.753044 0.462732 0.966454 16 1 0 -2.447491 1.414690 1.813144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542828 0.000000 3 C 1.515097 2.585149 0.000000 4 C 2.535891 2.990200 1.316177 0.000000 5 C 2.509445 1.521014 3.897196 4.489008 0.000000 6 C 3.512785 2.529165 4.863274 5.404197 1.324695 7 H 1.086174 2.150899 2.128041 3.220015 2.707503 8 H 1.087389 2.158937 2.122392 3.215744 2.719135 9 H 2.158062 1.086493 2.818651 2.916878 2.161022 10 H 2.159948 1.083488 2.827179 2.929893 2.149245 11 H 2.189454 3.536107 1.077125 2.063085 4.697087 12 H 3.503719 4.063520 2.083936 1.073365 5.560812 13 H 2.829075 2.686974 2.101759 1.072427 4.196341 14 H 2.758160 2.204325 4.206220 4.960142 1.082577 15 H 4.350545 3.504066 5.781505 6.416060 2.093006 16 H 3.915477 2.839212 5.072191 5.431579 2.124004 6 7 8 9 10 6 C 0.000000 7 H 3.379202 0.000000 8 H 3.873877 1.742591 0.000000 9 H 3.269318 3.043573 2.501275 0.000000 10 H 2.664403 2.492946 3.049937 1.748655 0.000000 11 H 5.644600 2.500569 2.493086 3.815809 3.822227 12 H 6.461637 4.102649 4.097242 3.935620 3.948366 13 H 5.042668 3.576716 3.575128 2.432329 2.447393 14 H 2.070702 3.007740 2.522967 2.608141 3.080822 15 H 1.080674 4.130344 4.533589 4.182446 3.739611 16 H 1.079973 3.721731 4.509972 3.594063 2.535776 11 12 13 14 15 11 H 0.000000 12 H 2.388411 0.000000 13 H 3.040640 1.819614 0.000000 14 H 4.866166 6.006366 4.800053 0.000000 15 H 6.486915 7.476869 6.092131 2.392584 0.000000 16 H 5.906264 6.445238 4.969948 3.061399 1.824165 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519264 0.802784 -0.059876 2 6 0 -0.397132 -0.380141 0.315923 3 6 0 1.990974 0.468570 -0.193619 4 6 0 2.555646 -0.708023 -0.023034 5 6 0 -1.839783 0.091352 0.415598 6 6 0 -2.814407 -0.245840 -0.415802 7 1 0 0.171851 1.224372 -0.998674 8 1 0 0.416081 1.584740 0.688664 9 1 0 -0.062593 -0.803107 1.259135 10 1 0 -0.310287 -1.155805 -0.435576 11 1 0 2.612016 1.307734 -0.458774 12 1 0 3.614361 -0.837153 -0.143702 13 1 0 2.001919 -1.587890 0.240249 14 1 0 -1.993226 0.940217 1.069707 15 1 0 -3.783432 0.227822 -0.348783 16 1 0 -2.754055 -1.073135 -1.107383 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4951865 1.5356074 1.4469195 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8976460928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687881815 A.U. after 12 cycles Convg = 0.2741D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000970308 -0.000555271 0.000147747 2 6 -0.003808733 0.007094643 -0.002227040 3 6 -0.000835862 0.000104797 0.000035567 4 6 0.000000509 0.000146191 0.000036834 5 6 0.003371703 -0.018562584 0.016487085 6 6 -0.004542536 0.010994325 -0.012139726 7 1 -0.000128496 -0.000252320 0.000058314 8 1 -0.000470299 -0.000176152 0.000022090 9 1 -0.001344329 -0.000954592 -0.000572902 10 1 -0.001111930 0.000296827 0.000632838 11 1 -0.000346256 0.000061578 -0.000006484 12 1 0.000071336 0.000136405 -0.000025047 13 1 -0.000269000 0.000126823 -0.000024605 14 1 -0.000019175 0.007476357 -0.001405829 15 1 0.004642263 0.000625769 0.000650375 16 1 0.003820496 -0.006562794 -0.001669218 ------------------------------------------------------------------- Cartesian Forces: Max 0.018562584 RMS 0.004861596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011158184 RMS 0.002441442 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= -1.80D-02 DEPred=-1.77D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 4.85D-01 DXNew= 8.4853D-01 1.4556D+00 Trust test= 1.02D+00 RLast= 4.85D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00579 0.00581 0.01675 0.01970 Eigenvalues --- 0.03101 0.03193 0.03193 0.03779 0.03923 Eigenvalues --- 0.04344 0.05330 0.05487 0.08874 0.09786 Eigenvalues --- 0.12541 0.13110 0.13339 0.15975 0.15985 Eigenvalues --- 0.16000 0.16000 0.16574 0.21750 0.21970 Eigenvalues --- 0.22000 0.22854 0.29077 0.30942 0.31270 Eigenvalues --- 0.35182 0.35192 0.35193 0.35196 0.36364 Eigenvalues --- 0.36458 0.36618 0.36803 0.36914 0.37341 Eigenvalues --- 0.60367 0.628171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.19263655D-03 EMin= 3.05114198D-03 Quartic linear search produced a step of 0.30684. Iteration 1 RMS(Cart)= 0.05677790 RMS(Int)= 0.00610768 Iteration 2 RMS(Cart)= 0.00593826 RMS(Int)= 0.00214021 Iteration 3 RMS(Cart)= 0.00007831 RMS(Int)= 0.00213876 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00213876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91552 -0.00011 0.00663 -0.00579 0.00083 2.91635 R2 2.86312 -0.00135 0.00155 -0.00690 -0.00535 2.85776 R3 2.05257 0.00021 -0.00031 0.00102 0.00070 2.05327 R4 2.05487 0.00021 -0.00047 0.00120 0.00073 2.05560 R5 2.87430 -0.00632 0.00651 -0.03098 -0.02447 2.84983 R6 2.05317 -0.00040 -0.00066 -0.00085 -0.00151 2.05167 R7 2.04750 0.00037 -0.00028 0.00145 0.00117 2.04867 R8 2.48721 0.00023 -0.00004 0.00047 0.00044 2.48765 R9 2.03547 -0.00021 0.00048 -0.00115 -0.00068 2.03479 R10 2.02837 0.00006 0.00004 0.00018 0.00022 2.02859 R11 2.02659 0.00022 0.00011 0.00067 0.00078 2.02737 R12 2.50331 -0.01116 -0.03281 0.00918 -0.02363 2.47968 R13 2.04577 -0.00359 -0.01641 0.00357 -0.01284 2.03294 R14 2.04218 -0.00465 -0.01462 -0.00160 -0.01622 2.02596 R15 2.04085 -0.00428 -0.02230 0.00724 -0.01506 2.02579 A1 2.01455 -0.00197 0.00757 -0.01859 -0.01101 2.00355 A2 1.89457 0.00062 -0.00142 0.00436 0.00294 1.89751 A3 1.90427 0.00036 -0.00239 0.00322 0.00084 1.90510 A4 1.89654 0.00062 -0.00209 0.00534 0.00323 1.89977 A5 1.88764 0.00085 -0.00236 0.00786 0.00550 1.89314 A6 1.86034 -0.00038 0.00022 -0.00105 -0.00085 1.85948 A7 1.91948 0.00059 0.01418 -0.01274 0.00149 1.92097 A8 1.90398 0.00022 -0.00253 0.00583 0.00328 1.90726 A9 1.90958 0.00028 -0.00708 0.01397 0.00689 1.91647 A10 1.93460 -0.00101 -0.00604 -0.00871 -0.01478 1.91982 A11 1.92132 -0.00071 -0.00329 -0.00456 -0.00780 1.91353 A12 1.87418 0.00064 0.00431 0.00711 0.01127 1.88545 A13 2.21742 -0.00092 -0.00122 -0.00424 -0.00546 2.21196 A14 1.99318 0.00017 0.00242 -0.00186 0.00056 1.99374 A15 2.07259 0.00075 -0.00120 0.00610 0.00490 2.07748 A16 2.11314 0.00032 0.00004 0.00251 0.00256 2.11569 A17 2.14568 -0.00036 0.00002 -0.00290 -0.00288 2.14280 A18 2.02437 0.00004 -0.00006 0.00038 0.00033 2.02470 A19 2.18682 -0.00194 0.00809 -0.01206 -0.01352 2.17330 A20 2.00104 0.00179 0.03464 -0.01131 0.01383 2.01487 A21 2.06522 0.00143 -0.01976 0.05845 0.02907 2.09429 A22 2.10509 0.00264 0.01660 0.00478 0.01852 2.12361 A23 2.16010 -0.00442 -0.01780 -0.01785 -0.03851 2.12159 A24 2.01039 0.00234 0.01221 0.01778 0.02712 2.03752 D1 -3.14080 -0.00016 -0.00059 -0.01242 -0.01298 3.12941 D2 1.01716 0.00057 -0.00045 0.00268 0.00226 1.01942 D3 -1.02841 -0.00048 -0.00006 -0.01719 -0.01730 -1.04571 D4 -1.00753 -0.00024 0.00083 -0.01500 -0.01414 -1.02168 D5 -3.13276 0.00049 0.00097 0.00010 0.00109 -3.13167 D6 1.10486 -0.00057 0.00136 -0.01978 -0.01846 1.08639 D7 1.01326 -0.00016 -0.00100 -0.01212 -0.01309 1.00017 D8 -1.11196 0.00056 -0.00086 0.00298 0.00214 -1.10982 D9 3.12565 -0.00049 -0.00047 -0.01690 -0.01741 3.10824 D10 -0.00133 0.00004 0.00062 -0.00148 -0.00085 -0.00218 D11 3.13904 0.00005 0.00050 -0.00048 0.00002 3.13906 D12 -2.13354 0.00013 -0.00118 0.00165 0.00048 -2.13306 D13 1.00682 0.00014 -0.00131 0.00265 0.00135 1.00818 D14 2.13668 -0.00020 0.00093 -0.00407 -0.00315 2.13353 D15 -1.00614 -0.00019 0.00081 -0.00307 -0.00228 -1.00842 D16 1.94710 0.00261 0.02193 0.06170 0.08464 2.03175 D17 -0.92753 -0.00326 -0.04062 -0.09970 -0.14130 -1.06883 D18 -2.22920 0.00262 0.02430 0.05494 0.08019 -2.14900 D19 1.17936 -0.00324 -0.03826 -0.10645 -0.14575 1.03361 D20 -0.15822 0.00234 0.02369 0.05542 0.08013 -0.07809 D21 -3.03285 -0.00353 -0.03887 -0.10598 -0.14581 3.10452 D22 3.14064 0.00002 0.00004 0.00111 0.00116 -3.14138 D23 -0.00012 -0.00001 0.00007 -0.00031 -0.00024 -0.00036 D24 0.00033 0.00001 0.00017 0.00008 0.00025 0.00058 D25 -3.14043 -0.00002 0.00020 -0.00135 -0.00115 -3.14159 D26 -3.00818 -0.00242 -0.02515 -0.10358 -0.12742 -3.13560 D27 0.27209 -0.00766 -0.08585 -0.14776 -0.23238 0.03971 D28 -0.14245 0.00366 0.05381 0.05309 0.10567 -0.03678 D29 3.13782 -0.00157 -0.00689 0.00891 0.00072 3.13854 Item Value Threshold Converged? Maximum Force 0.011158 0.000450 NO RMS Force 0.002441 0.000300 NO Maximum Displacement 0.248978 0.001800 NO RMS Displacement 0.059546 0.001200 NO Predicted change in Energy=-3.293977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346794 -0.708925 0.047857 2 6 0 -0.399422 0.641606 0.017780 3 6 0 1.855127 -0.600446 0.037658 4 6 0 2.564621 0.507896 0.004111 5 6 0 -1.889494 0.409389 0.013716 6 6 0 -2.703785 0.788456 0.970319 7 1 0 0.040261 -1.257023 0.934539 8 1 0 0.038476 -1.306180 -0.807409 9 1 0 -0.107148 1.192911 -0.870687 10 1 0 -0.125107 1.232229 0.884503 11 1 0 2.366523 -1.547726 0.061305 12 1 0 3.637774 0.481663 -0.000525 13 1 0 2.117793 1.482943 -0.020580 14 1 0 -2.269371 -0.139804 -0.829725 15 1 0 -3.757110 0.594486 0.922759 16 1 0 -2.351850 1.334253 1.823218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543268 0.000000 3 C 1.512263 2.574118 0.000000 4 C 2.530083 2.967089 1.316408 0.000000 5 C 2.500556 1.508064 3.878470 4.455215 0.000000 6 C 3.521238 2.497795 4.856190 5.363615 1.312193 7 H 1.086545 2.153732 2.128198 3.217612 2.710867 8 H 1.087775 2.160223 2.124246 3.214163 2.708227 9 H 2.160270 1.085695 2.809225 2.893590 2.138418 10 H 2.165813 1.084109 2.827928 2.921367 2.132697 11 H 2.187024 3.527822 1.076766 2.065937 4.684683 12 H 3.500055 4.040405 2.085725 1.073484 5.527759 13 H 2.818760 2.654373 2.100689 1.072838 4.148741 14 H 2.817511 2.196719 4.239815 4.947956 1.075784 15 H 4.393900 3.477826 5.805900 6.388716 2.085331 16 H 3.822194 2.747970 4.962857 5.306949 2.084093 6 7 8 9 10 6 C 0.000000 7 H 3.422726 0.000000 8 H 3.881727 1.742642 0.000000 9 H 3.208646 3.046760 2.504130 0.000000 10 H 2.617991 2.495241 3.054971 1.755722 0.000000 11 H 5.656154 2.501707 2.496561 3.807723 3.822830 12 H 6.422774 4.103592 4.099072 3.909923 3.937753 13 H 4.971097 3.568726 3.566773 2.399409 2.431592 14 H 2.071362 3.113712 2.585940 2.540279 3.069026 15 H 1.072092 4.224719 4.583937 4.110569 3.687767 16 H 1.072003 3.636848 4.427838 3.509386 2.418673 11 12 13 14 15 11 H 0.000000 12 H 2.395479 0.000000 13 H 3.041961 1.820249 0.000000 14 H 4.926225 5.997346 4.747129 0.000000 15 H 6.544468 7.453153 6.016123 2.413244 0.000000 16 H 5.802861 6.318904 4.837294 3.036076 1.825606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529305 0.820049 -0.078455 2 6 0 -0.402148 -0.353141 0.292622 3 6 0 1.993280 0.457221 -0.188334 4 6 0 2.526197 -0.731557 0.000705 5 6 0 -1.827781 0.128920 0.389802 6 6 0 -2.803458 -0.272936 -0.390207 7 1 0 0.200011 1.240974 -1.024482 8 1 0 0.424332 1.607820 0.664277 9 1 0 -0.087094 -0.774389 1.242373 10 1 0 -0.330956 -1.130736 -0.459423 11 1 0 2.634517 1.281713 -0.449972 12 1 0 3.583044 -0.890087 -0.100830 13 1 0 1.944222 -1.593850 0.262883 14 1 0 -2.011649 0.880327 1.137393 15 1 0 -3.801129 0.104873 -0.283938 16 1 0 -2.647665 -1.017977 -1.145080 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5061060 1.5541669 1.4595377 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7470635404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690806972 A.U. after 11 cycles Convg = 0.5392D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001883465 0.001405110 0.000034584 2 6 -0.000965768 -0.001457368 0.000718901 3 6 0.000426794 -0.000854932 -0.000108418 4 6 0.000183574 -0.000024099 -0.000048555 5 6 0.003182743 -0.001930606 -0.002285559 6 6 -0.003481924 0.002810658 -0.000082493 7 1 -0.000083887 0.000146633 -0.000048434 8 1 -0.000158157 0.000120481 0.000106474 9 1 -0.000272108 -0.000324633 -0.000232569 10 1 0.000544083 -0.000160691 -0.000374739 11 1 0.000466106 0.000148334 0.000029949 12 1 -0.000063967 -0.000006335 0.000028569 13 1 0.000201454 -0.000143901 0.000045520 14 1 -0.000865398 0.000631275 -0.001152377 15 1 -0.000906132 -0.000805969 0.001219973 16 1 -0.000090880 0.000446044 0.002149175 ------------------------------------------------------------------- Cartesian Forces: Max 0.003481924 RMS 0.001122829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005883411 RMS 0.001075967 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.93D-03 DEPred=-3.29D-03 R= 8.88D-01 SS= 1.41D+00 RLast= 4.14D-01 DXNew= 1.4270D+00 1.2433D+00 Trust test= 8.88D-01 RLast= 4.14D-01 DXMaxT set to 1.24D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00579 0.00580 0.01678 0.02068 Eigenvalues --- 0.03166 0.03193 0.03195 0.03660 0.03837 Eigenvalues --- 0.04373 0.05345 0.05514 0.08915 0.09687 Eigenvalues --- 0.12540 0.13048 0.13288 0.15970 0.16000 Eigenvalues --- 0.16000 0.16036 0.16746 0.21621 0.21863 Eigenvalues --- 0.22005 0.23328 0.29069 0.30932 0.32610 Eigenvalues --- 0.35191 0.35193 0.35193 0.35209 0.36375 Eigenvalues --- 0.36447 0.36673 0.36803 0.36918 0.37444 Eigenvalues --- 0.62656 0.628501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.71350058D-04 EMin= 3.05114819D-03 Quartic linear search produced a step of 0.01366. Iteration 1 RMS(Cart)= 0.01976312 RMS(Int)= 0.00024411 Iteration 2 RMS(Cart)= 0.00023677 RMS(Int)= 0.00006987 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91635 0.00069 0.00001 0.00231 0.00232 2.91867 R2 2.85776 0.00115 -0.00007 0.00350 0.00343 2.86120 R3 2.05327 -0.00009 0.00001 -0.00022 -0.00021 2.05306 R4 2.05560 -0.00011 0.00001 -0.00027 -0.00026 2.05534 R5 2.84983 0.00196 -0.00033 0.00536 0.00503 2.85486 R6 2.05167 -0.00005 -0.00002 -0.00018 -0.00020 2.05147 R7 2.04867 -0.00025 0.00002 -0.00065 -0.00063 2.04804 R8 2.48765 0.00003 0.00001 0.00006 0.00007 2.48772 R9 2.03479 0.00009 -0.00001 0.00022 0.00021 2.03500 R10 2.02859 -0.00006 0.00000 -0.00017 -0.00016 2.02843 R11 2.02737 -0.00022 0.00001 -0.00056 -0.00055 2.02682 R12 2.47968 0.00588 -0.00032 0.00986 0.00953 2.48922 R13 2.03294 0.00089 -0.00018 0.00253 0.00236 2.03529 R14 2.02596 0.00098 -0.00022 0.00257 0.00234 2.02830 R15 2.02579 0.00191 -0.00021 0.00543 0.00522 2.03102 A1 2.00355 0.00220 -0.00015 0.01040 0.01025 2.01379 A2 1.89751 -0.00072 0.00004 -0.00335 -0.00332 1.89419 A3 1.90510 -0.00074 0.00001 -0.00373 -0.00373 1.90137 A4 1.89977 -0.00057 0.00004 -0.00112 -0.00108 1.89869 A5 1.89314 -0.00057 0.00008 -0.00104 -0.00097 1.89217 A6 1.85948 0.00029 -0.00001 -0.00198 -0.00201 1.85747 A7 1.92097 0.00333 0.00002 0.01696 0.01696 1.93794 A8 1.90726 -0.00086 0.00004 -0.00562 -0.00554 1.90172 A9 1.91647 -0.00130 0.00009 -0.00444 -0.00444 1.91203 A10 1.91982 -0.00138 -0.00020 -0.00957 -0.00974 1.91008 A11 1.91353 -0.00038 -0.00011 0.00435 0.00421 1.91774 A12 1.88545 0.00051 0.00015 -0.00213 -0.00200 1.88344 A13 2.21196 0.00046 -0.00007 0.00191 0.00183 2.21379 A14 1.99374 0.00026 0.00001 0.00201 0.00202 1.99576 A15 2.07748 -0.00072 0.00007 -0.00392 -0.00385 2.07363 A16 2.11569 -0.00009 0.00003 -0.00049 -0.00046 2.11524 A17 2.14280 0.00017 -0.00004 0.00096 0.00092 2.14372 A18 2.02470 -0.00008 0.00000 -0.00047 -0.00047 2.02423 A19 2.17330 0.00119 -0.00018 0.00485 0.00443 2.17773 A20 2.01487 -0.00018 0.00019 -0.00051 -0.00055 2.01433 A21 2.09429 -0.00099 0.00040 -0.00338 -0.00321 2.09108 A22 2.12361 0.00053 0.00025 0.00457 0.00459 2.12821 A23 2.12159 0.00065 -0.00053 0.00356 0.00280 2.12440 A24 2.03752 -0.00114 0.00037 -0.00709 -0.00695 2.03057 D1 3.12941 -0.00036 -0.00018 -0.01492 -0.01510 3.11430 D2 1.01942 -0.00019 0.00003 -0.01015 -0.01011 1.00931 D3 -1.04571 0.00046 -0.00024 -0.00157 -0.00182 -1.04753 D4 -1.02168 -0.00013 -0.00019 -0.01174 -0.01194 -1.03362 D5 -3.13167 0.00003 0.00001 -0.00697 -0.00695 -3.13861 D6 1.08639 0.00069 -0.00025 0.00161 0.00134 1.08774 D7 1.00017 -0.00058 -0.00018 -0.01798 -0.01816 0.98202 D8 -1.10982 -0.00042 0.00003 -0.01321 -0.01316 -1.12298 D9 3.10824 0.00023 -0.00024 -0.00463 -0.00487 3.10337 D10 -0.00218 0.00003 -0.00001 0.00253 0.00252 0.00034 D11 3.13906 0.00000 0.00000 0.00074 0.00074 3.13979 D12 -2.13306 -0.00011 0.00001 0.00054 0.00055 -2.13251 D13 1.00818 -0.00014 0.00002 -0.00125 -0.00124 1.00694 D14 2.13353 0.00015 -0.00004 0.00405 0.00401 2.13754 D15 -1.00842 0.00012 -0.00003 0.00226 0.00223 -1.00619 D16 2.03175 0.00015 0.00116 -0.00667 -0.00546 2.02629 D17 -1.06883 -0.00038 -0.00193 -0.03364 -0.03553 -1.10436 D18 -2.14900 0.00033 0.00110 -0.00894 -0.00785 -2.15685 D19 1.03361 -0.00021 -0.00199 -0.03591 -0.03792 0.99569 D20 -0.07809 -0.00010 0.00109 -0.01470 -0.01363 -0.09172 D21 3.10452 -0.00064 -0.00199 -0.04167 -0.04370 3.06082 D22 -3.14138 -0.00004 0.00002 -0.00166 -0.00164 3.14016 D23 -0.00036 0.00002 0.00000 0.00018 0.00017 -0.00019 D24 0.00058 -0.00001 0.00000 0.00021 0.00021 0.00079 D25 -3.14159 0.00005 -0.00002 0.00204 0.00203 -3.13956 D26 -3.13560 0.00071 -0.00174 0.00996 0.00823 -3.12737 D27 0.03971 -0.00086 -0.00317 -0.02767 -0.03084 0.00887 D28 -0.03678 0.00129 0.00144 0.03816 0.03960 0.00282 D29 3.13854 -0.00028 0.00001 0.00053 0.00053 3.13907 Item Value Threshold Converged? Maximum Force 0.005883 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.070253 0.001800 NO RMS Displacement 0.019738 0.001200 NO Predicted change in Energy=-1.890316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355693 -0.708162 0.058501 2 6 0 -0.404124 0.636078 0.024367 3 6 0 1.865810 -0.600825 0.037058 4 6 0 2.577956 0.505502 -0.006615 5 6 0 -1.898399 0.414164 0.010806 6 6 0 -2.722841 0.792681 0.965863 7 1 0 0.056169 -1.251501 0.950355 8 1 0 0.042155 -1.312550 -0.789653 9 1 0 -0.112108 1.183791 -0.866276 10 1 0 -0.127728 1.230929 0.887112 11 1 0 2.378611 -1.547406 0.063124 12 1 0 3.650895 0.475974 -0.017170 13 1 0 2.134536 1.481751 -0.032524 14 1 0 -2.281084 -0.102628 -0.853182 15 1 0 -3.777481 0.599842 0.914985 16 1 0 -2.373978 1.308092 1.842088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544496 0.000000 3 C 1.514079 2.585090 0.000000 4 C 2.532919 2.985098 1.316442 0.000000 5 C 2.518496 1.510725 3.898739 4.477321 0.000000 6 C 3.543051 2.507467 4.884697 5.396910 1.317237 7 H 1.086432 2.152273 2.128918 3.219047 2.734508 8 H 1.087638 2.158459 2.125023 3.216947 2.718093 9 H 2.157205 1.085591 2.813010 2.904399 2.133644 10 H 2.163415 1.083776 2.837624 2.940361 2.137824 11 H 2.190103 3.537332 1.076875 2.063743 4.705668 12 H 3.502323 4.058391 2.085417 1.073397 5.549709 13 H 2.822816 2.676414 2.100995 1.072545 4.172072 14 H 2.854895 2.199718 4.270533 4.969584 1.077031 15 H 4.419001 3.489134 5.836017 6.422603 2.093553 16 H 3.833740 2.763338 4.987776 5.346355 2.092577 6 7 8 9 10 6 C 0.000000 7 H 3.449902 0.000000 8 H 3.893462 1.741135 0.000000 9 H 3.213352 3.042879 2.502276 0.000000 10 H 2.633035 2.490035 3.051178 1.754091 0.000000 11 H 5.684695 2.503692 2.498282 3.811417 3.831428 12 H 6.456870 4.103941 4.101043 3.922011 3.957989 13 H 5.006567 3.571600 3.572033 2.414815 2.454890 14 H 2.075007 3.167871 2.620188 2.521805 3.073099 15 H 1.073332 4.257417 4.599202 4.116898 3.704018 16 H 1.074767 3.640374 4.430748 3.530828 2.442043 11 12 13 14 15 11 H 0.000000 12 H 2.391490 0.000000 13 H 3.040479 1.819661 0.000000 14 H 4.963845 6.018477 4.762503 0.000000 15 H 6.575242 7.487659 6.052065 2.420554 0.000000 16 H 5.822859 6.359902 4.885799 3.043557 1.825092 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536890 0.816675 -0.080735 2 6 0 -0.407004 -0.350953 0.281445 3 6 0 2.004100 0.457244 -0.183405 4 6 0 2.540683 -0.730451 0.002280 5 6 0 -1.836981 0.122935 0.394954 6 6 0 -2.822212 -0.267604 -0.387295 7 1 0 0.213589 1.241161 -1.027109 8 1 0 0.427019 1.603040 0.662579 9 1 0 -0.091877 -0.778603 1.228186 10 1 0 -0.333938 -1.124214 -0.474399 11 1 0 2.646702 1.282924 -0.438304 12 1 0 3.598536 -0.884023 -0.095413 13 1 0 1.961609 -1.596835 0.256063 14 1 0 -2.025908 0.838928 1.177039 15 1 0 -3.820824 0.109116 -0.273731 16 1 0 -2.667772 -0.978568 -1.178372 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5772057 1.5360009 1.4450959 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1737087922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690953821 A.U. after 10 cycles Convg = 0.7832D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407311 -0.000165691 -0.000051928 2 6 0.000511337 -0.000029694 0.000338832 3 6 -0.000456760 0.000412405 0.000044648 4 6 -0.000125651 0.000032424 0.000069867 5 6 -0.000292546 0.000432038 0.000742239 6 6 0.001407458 -0.001011500 -0.000650455 7 1 0.000079223 -0.000146501 0.000082002 8 1 0.000047105 -0.000183736 -0.000028870 9 1 0.000028257 0.000172551 -0.000246959 10 1 -0.000059153 0.000158835 0.000021715 11 1 -0.000244027 -0.000071435 -0.000031429 12 1 0.000016257 -0.000009077 -0.000021436 13 1 -0.000108325 0.000091163 -0.000033567 14 1 -0.000249345 0.000037308 0.000175361 15 1 0.000008289 0.000179820 -0.000260690 16 1 -0.000154809 0.000101089 -0.000149332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407458 RMS 0.000346313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001768039 RMS 0.000360037 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 Update second derivatives using D2CorX and points 5 6 7 DE= -1.47D-04 DEPred=-1.89D-04 R= 7.77D-01 SS= 1.41D+00 RLast= 9.73D-02 DXNew= 2.0909D+00 2.9177D-01 Trust test= 7.77D-01 RLast= 9.73D-02 DXMaxT set to 1.24D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00557 0.00580 0.01675 0.02030 Eigenvalues --- 0.03188 0.03193 0.03194 0.03775 0.03830 Eigenvalues --- 0.04270 0.05363 0.05520 0.09057 0.09792 Eigenvalues --- 0.12627 0.13029 0.13148 0.15999 0.16000 Eigenvalues --- 0.16022 0.16109 0.16781 0.21572 0.21681 Eigenvalues --- 0.22008 0.24913 0.29174 0.30987 0.34468 Eigenvalues --- 0.35186 0.35192 0.35193 0.35598 0.36379 Eigenvalues --- 0.36481 0.36667 0.36805 0.36971 0.37361 Eigenvalues --- 0.62810 0.663911000.000001000.000001000.00000 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=-1.44858730D-05 EMin= 3.04505970D-03 Quartic linear search produced a step of -0.17298. Iteration 1 RMS(Cart)= 0.00520936 RMS(Int)= 0.00001318 Iteration 2 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91867 -0.00055 -0.00040 -0.00115 -0.00155 2.91712 R2 2.86120 -0.00088 -0.00059 -0.00161 -0.00220 2.85899 R3 2.05306 0.00012 0.00004 0.00023 0.00027 2.05333 R4 2.05534 0.00011 0.00004 0.00020 0.00025 2.05558 R5 2.85486 -0.00067 -0.00087 -0.00060 -0.00147 2.85338 R6 2.05147 0.00030 0.00003 0.00067 0.00071 2.05218 R7 2.04804 0.00009 0.00011 0.00007 0.00018 2.04822 R8 2.48772 -0.00002 -0.00001 -0.00002 -0.00003 2.48769 R9 2.03500 -0.00005 -0.00004 -0.00008 -0.00011 2.03489 R10 2.02843 0.00002 0.00003 0.00000 0.00003 2.02846 R11 2.02682 0.00013 0.00010 0.00017 0.00026 2.02708 R12 2.48922 -0.00177 -0.00165 -0.00028 -0.00193 2.48728 R13 2.03529 -0.00007 -0.00041 0.00038 -0.00002 2.03527 R14 2.02830 -0.00003 -0.00041 0.00050 0.00010 2.02840 R15 2.03102 -0.00012 -0.00090 0.00087 -0.00003 2.03099 A1 2.01379 -0.00130 -0.00177 -0.00302 -0.00480 2.00900 A2 1.89419 0.00047 0.00058 0.00121 0.00178 1.89597 A3 1.90137 0.00047 0.00065 0.00146 0.00210 1.90347 A4 1.89869 0.00031 0.00019 0.00003 0.00022 1.89891 A5 1.89217 0.00033 0.00017 0.00052 0.00069 1.89285 A6 1.85747 -0.00021 0.00035 0.00002 0.00037 1.85784 A7 1.93794 -0.00068 -0.00293 0.00083 -0.00210 1.93583 A8 1.90172 0.00025 0.00096 -0.00006 0.00090 1.90261 A9 1.91203 0.00026 0.00077 0.00026 0.00104 1.91307 A10 1.91008 0.00016 0.00168 -0.00185 -0.00017 1.90991 A11 1.91774 0.00015 -0.00073 0.00105 0.00033 1.91807 A12 1.88344 -0.00012 0.00035 -0.00028 0.00007 1.88352 A13 2.21379 -0.00031 -0.00032 -0.00073 -0.00104 2.21275 A14 1.99576 -0.00010 -0.00035 -0.00031 -0.00066 1.99510 A15 2.07363 0.00041 0.00067 0.00104 0.00170 2.07533 A16 2.11524 0.00003 0.00008 0.00004 0.00012 2.11535 A17 2.14372 -0.00008 -0.00016 -0.00017 -0.00033 2.14339 A18 2.02423 0.00005 0.00008 0.00014 0.00022 2.02444 A19 2.17773 -0.00011 -0.00077 0.00086 0.00011 2.17785 A20 2.01433 0.00036 0.00009 0.00184 0.00196 2.01628 A21 2.09108 -0.00025 0.00056 -0.00266 -0.00208 2.08899 A22 2.12821 -0.00027 -0.00079 -0.00044 -0.00121 2.12700 A23 2.12440 0.00023 -0.00049 0.00237 0.00191 2.12631 A24 2.03057 0.00004 0.00120 -0.00192 -0.00069 2.02988 D1 3.11430 0.00001 0.00261 -0.00398 -0.00137 3.11294 D2 1.00931 0.00008 0.00175 -0.00217 -0.00042 1.00889 D3 -1.04753 -0.00007 0.00031 -0.00195 -0.00163 -1.04916 D4 -1.03362 -0.00014 0.00207 -0.00512 -0.00305 -1.03667 D5 -3.13861 -0.00006 0.00120 -0.00330 -0.00210 -3.14072 D6 1.08774 -0.00021 -0.00023 -0.00308 -0.00332 1.08442 D7 0.98202 0.00012 0.00314 -0.00366 -0.00052 0.98150 D8 -1.12298 0.00019 0.00228 -0.00185 0.00043 -1.12255 D9 3.10337 0.00004 0.00084 -0.00163 -0.00078 3.10259 D10 0.00034 -0.00001 -0.00044 0.00092 0.00048 0.00082 D11 3.13979 0.00000 -0.00013 0.00124 0.00112 3.14091 D12 -2.13251 0.00005 -0.00009 0.00143 0.00134 -2.13118 D13 1.00694 0.00007 0.00021 0.00176 0.00197 1.00891 D14 2.13754 -0.00004 -0.00069 0.00112 0.00042 2.13797 D15 -1.00619 -0.00002 -0.00039 0.00144 0.00106 -1.00513 D16 2.02629 -0.00007 0.00094 -0.00921 -0.00828 2.01801 D17 -1.10436 -0.00003 0.00615 -0.01299 -0.00685 -1.11121 D18 -2.15685 -0.00009 0.00136 -0.00996 -0.00860 -2.16546 D19 0.99569 -0.00005 0.00656 -0.01374 -0.00718 0.98851 D20 -0.09172 -0.00005 0.00236 -0.01078 -0.00842 -0.10015 D21 3.06082 -0.00001 0.00756 -0.01456 -0.00700 3.05382 D22 3.14016 0.00003 0.00028 0.00049 0.00078 3.14093 D23 -0.00019 -0.00002 -0.00003 -0.00030 -0.00033 -0.00052 D24 0.00079 0.00001 -0.00004 0.00016 0.00012 0.00091 D25 -3.13956 -0.00003 -0.00035 -0.00064 -0.00099 -3.14055 D26 -3.12737 -0.00022 -0.00142 -0.00189 -0.00332 -3.13069 D27 0.00887 0.00017 0.00533 -0.00098 0.00435 0.01322 D28 0.00282 -0.00026 -0.00685 0.00207 -0.00478 -0.00196 D29 3.13907 0.00013 -0.00009 0.00298 0.00289 -3.14122 Item Value Threshold Converged? Maximum Force 0.001768 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.015510 0.001800 NO RMS Displacement 0.005212 0.001200 NO Predicted change in Energy=-1.405090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353859 -0.710005 0.060407 2 6 0 -0.400724 0.636178 0.024003 3 6 0 1.862679 -0.600980 0.038321 4 6 0 2.572326 0.506868 -0.006990 5 6 0 -1.894537 0.416544 0.009213 6 6 0 -2.717731 0.789116 0.966271 7 1 0 0.054953 -1.251450 0.953792 8 1 0 0.040028 -1.316175 -0.786534 9 1 0 -0.107053 1.182348 -0.867500 10 1 0 -0.123970 1.231772 0.886241 11 1 0 2.375957 -1.547224 0.064788 12 1 0 3.645334 0.479826 -0.018635 13 1 0 2.126329 1.482058 -0.034231 14 1 0 -2.279889 -0.094696 -0.856875 15 1 0 -3.772930 0.600116 0.911614 16 1 0 -2.370548 1.301432 1.844956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543674 0.000000 3 C 1.512915 2.579487 0.000000 4 C 2.531189 2.976021 1.316427 0.000000 5 C 2.515356 1.509946 3.892669 4.467805 0.000000 6 C 3.535904 2.505949 4.875819 5.386242 1.316214 7 H 1.086575 2.152972 2.128162 3.217445 2.734034 8 H 1.087769 2.159378 2.124605 3.216163 2.716260 9 H 2.157418 1.085965 2.807243 2.894101 2.133115 10 H 2.163521 1.083873 2.832794 2.931443 2.137448 11 H 2.188569 3.532544 1.076816 2.064705 4.700701 12 H 3.500822 4.049302 2.085485 1.073412 5.540302 13 H 2.820593 2.665501 2.100910 1.072683 4.159876 14 H 2.855983 2.200315 4.268321 4.962678 1.077019 15 H 4.412636 3.487252 5.827980 6.412082 2.091981 16 H 3.827909 2.763809 4.980292 5.337887 2.092741 6 7 8 9 10 6 C 0.000000 7 H 3.442650 0.000000 8 H 3.887134 1.741593 0.000000 9 H 3.214496 3.044129 2.504158 0.000000 10 H 2.632479 2.490575 3.052393 1.754519 0.000000 11 H 5.675986 2.502973 2.496938 3.805925 3.827171 12 H 6.446262 4.102898 4.100429 3.910821 3.948655 13 H 4.994606 3.569153 3.570535 2.402532 2.444127 14 H 2.072846 3.173024 2.622780 2.520351 3.073428 15 H 1.073384 4.252382 4.592877 4.116174 3.703315 16 H 1.074751 3.632414 4.425775 3.534828 2.443584 11 12 13 14 15 11 H 0.000000 12 H 2.393159 0.000000 13 H 3.041162 1.819914 0.000000 14 H 4.963487 6.011738 4.751595 0.000000 15 H 6.567876 7.477330 6.039346 2.416503 0.000000 16 H 5.814908 6.351287 4.877076 3.042578 1.824731 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534849 0.818670 -0.079640 2 6 0 -0.403787 -0.352759 0.280426 3 6 0 2.000638 0.458445 -0.182653 4 6 0 2.534871 -0.730641 0.000788 5 6 0 -1.833538 0.118495 0.397345 6 6 0 -2.816916 -0.264062 -0.389443 7 1 0 0.211569 1.244371 -1.025638 8 1 0 0.424786 1.603882 0.665054 9 1 0 -0.086591 -0.782469 1.225971 10 1 0 -0.330400 -1.123947 -0.477639 11 1 0 2.643513 1.284633 -0.434959 12 1 0 3.592560 -0.885997 -0.096015 13 1 0 1.953696 -1.596305 0.252801 14 1 0 -2.025669 0.827035 1.185398 15 1 0 -3.816210 0.109155 -0.269970 16 1 0 -2.663954 -0.969246 -1.185941 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5561979 1.5415438 1.4501665 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3484650178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690967885 A.U. after 10 cycles Convg = 0.2205D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087194 0.000073184 0.000012474 2 6 -0.000143464 -0.000090985 -0.000024449 3 6 0.000058451 -0.000012846 -0.000026558 4 6 0.000061290 0.000009161 -0.000007634 5 6 -0.000103713 0.000213767 0.000111788 6 6 0.000169527 -0.000084344 0.000018990 7 1 -0.000033807 0.000005955 -0.000012036 8 1 -0.000017163 -0.000001361 0.000038423 9 1 0.000022562 -0.000042680 -0.000003834 10 1 -0.000061701 0.000009801 -0.000025643 11 1 0.000048662 0.000020545 -0.000001156 12 1 0.000000266 0.000000415 0.000014241 13 1 0.000045371 -0.000030137 0.000007410 14 1 0.000023611 0.000011367 0.000043469 15 1 0.000017419 -0.000020441 -0.000044999 16 1 -0.000000119 -0.000061400 -0.000100485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213767 RMS 0.000063102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000255866 RMS 0.000065562 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= -1.41D-05 DEPred=-1.41D-05 R= 1.00D+00 SS= 1.41D+00 RLast= 2.31D-02 DXNew= 2.0909D+00 6.9242D-02 Trust test= 1.00D+00 RLast= 2.31D-02 DXMaxT set to 1.24D+00 Eigenvalues --- 0.00306 0.00473 0.00580 0.01678 0.02098 Eigenvalues --- 0.03187 0.03193 0.03198 0.03801 0.03809 Eigenvalues --- 0.04311 0.05434 0.05518 0.09028 0.09775 Eigenvalues --- 0.12630 0.13083 0.13237 0.15877 0.16000 Eigenvalues --- 0.16002 0.16189 0.16746 0.21614 0.21844 Eigenvalues --- 0.22208 0.26326 0.29159 0.31502 0.34727 Eigenvalues --- 0.35171 0.35192 0.35193 0.36188 0.36374 Eigenvalues --- 0.36559 0.36645 0.36804 0.37097 0.38844 Eigenvalues --- 0.62690 0.635821000.000001000.000001000.00000 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 RFO step: Lambda=-6.59088993D-07. DIIS coeffs: 1.00184 -0.00184 Iteration 1 RMS(Cart)= 0.00410639 RMS(Int)= 0.00000619 Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91712 -0.00002 0.00000 -0.00026 -0.00026 2.91686 R2 2.85899 0.00021 0.00000 0.00043 0.00042 2.85942 R3 2.05333 0.00000 0.00000 0.00002 0.00002 2.05335 R4 2.05558 -0.00002 0.00000 -0.00004 -0.00004 2.05555 R5 2.85338 -0.00011 0.00000 -0.00058 -0.00058 2.85280 R6 2.05218 -0.00001 0.00000 0.00005 0.00005 2.05223 R7 2.04822 -0.00003 0.00000 -0.00007 -0.00007 2.04815 R8 2.48769 0.00004 0.00000 0.00006 0.00006 2.48775 R9 2.03489 0.00001 0.00000 0.00000 0.00000 2.03489 R10 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R11 2.02708 -0.00005 0.00000 -0.00010 -0.00010 2.02698 R12 2.48728 -0.00026 0.00000 -0.00054 -0.00055 2.48674 R13 2.03527 -0.00005 0.00000 -0.00010 -0.00010 2.03517 R14 2.02840 -0.00001 0.00000 0.00001 0.00001 2.02841 R15 2.03099 -0.00011 0.00000 -0.00024 -0.00024 2.03075 A1 2.00900 0.00021 -0.00001 0.00055 0.00054 2.00953 A2 1.89597 -0.00008 0.00000 -0.00026 -0.00026 1.89571 A3 1.90347 -0.00006 0.00000 -0.00003 -0.00003 1.90345 A4 1.89891 -0.00005 0.00000 -0.00002 -0.00002 1.89889 A5 1.89285 -0.00005 0.00000 0.00009 0.00009 1.89295 A6 1.85784 0.00001 0.00000 -0.00040 -0.00040 1.85744 A7 1.93583 -0.00003 0.00000 -0.00039 -0.00040 1.93543 A8 1.90261 -0.00001 0.00000 0.00021 0.00021 1.90282 A9 1.91307 0.00003 0.00000 0.00017 0.00017 1.91324 A10 1.90991 0.00004 0.00000 0.00038 0.00038 1.91029 A11 1.91807 -0.00004 0.00000 -0.00052 -0.00052 1.91755 A12 1.88352 0.00000 0.00000 0.00018 0.00018 1.88370 A13 2.21275 0.00017 0.00000 0.00066 0.00065 2.21340 A14 1.99510 -0.00003 0.00000 -0.00013 -0.00013 1.99497 A15 2.07533 -0.00014 0.00000 -0.00053 -0.00053 2.07481 A16 2.11535 -0.00002 0.00000 -0.00011 -0.00011 2.11525 A17 2.14339 0.00004 0.00000 0.00020 0.00020 2.14359 A18 2.02444 -0.00002 0.00000 -0.00010 -0.00010 2.02435 A19 2.17785 -0.00001 0.00000 -0.00005 -0.00005 2.17780 A20 2.01628 0.00000 0.00000 0.00012 0.00012 2.01640 A21 2.08899 0.00001 0.00000 -0.00010 -0.00010 2.08889 A22 2.12700 -0.00004 0.00000 -0.00047 -0.00047 2.12653 A23 2.12631 -0.00002 0.00000 0.00012 0.00012 2.12643 A24 2.02988 0.00006 0.00000 0.00035 0.00035 2.03023 D1 3.11294 0.00003 0.00000 0.00083 0.00082 3.11376 D2 1.00889 0.00000 0.00000 0.00047 0.00047 1.00936 D3 -1.04916 -0.00002 0.00000 0.00003 0.00003 -1.04913 D4 -1.03667 0.00006 -0.00001 0.00099 0.00098 -1.03569 D5 -3.14072 0.00003 0.00000 0.00063 0.00062 -3.14009 D6 1.08442 0.00001 -0.00001 0.00019 0.00019 1.08461 D7 0.98150 0.00000 0.00000 0.00035 0.00035 0.98185 D8 -1.12255 -0.00003 0.00000 -0.00001 -0.00001 -1.12256 D9 3.10259 -0.00005 0.00000 -0.00044 -0.00045 3.10214 D10 0.00082 0.00001 0.00000 0.00141 0.00141 0.00223 D11 3.14091 0.00000 0.00000 0.00086 0.00086 -3.14141 D12 -2.13118 0.00000 0.00000 0.00138 0.00138 -2.12980 D13 1.00891 -0.00001 0.00000 0.00083 0.00084 1.00975 D14 2.13797 0.00003 0.00000 0.00182 0.00182 2.13978 D15 -1.00513 0.00002 0.00000 0.00127 0.00127 -1.00386 D16 2.01801 -0.00006 -0.00002 -0.00889 -0.00890 2.00911 D17 -1.11121 -0.00001 -0.00001 -0.00650 -0.00651 -1.11772 D18 -2.16546 -0.00006 -0.00002 -0.00863 -0.00865 -2.17411 D19 0.98851 -0.00001 -0.00001 -0.00624 -0.00626 0.98225 D20 -0.10015 -0.00006 -0.00002 -0.00850 -0.00851 -0.10866 D21 3.05382 -0.00001 -0.00001 -0.00611 -0.00612 3.04770 D22 3.14093 -0.00002 0.00000 -0.00062 -0.00062 3.14031 D23 -0.00052 0.00000 0.00000 -0.00017 -0.00017 -0.00070 D24 0.00091 -0.00001 0.00000 -0.00005 -0.00005 0.00085 D25 -3.14055 0.00001 0.00000 0.00039 0.00039 -3.14016 D26 -3.13069 0.00003 -0.00001 0.00115 0.00114 -3.12955 D27 0.01322 0.00002 0.00001 0.00098 0.00098 0.01421 D28 -0.00196 -0.00003 -0.00001 -0.00133 -0.00134 -0.00330 D29 -3.14122 -0.00003 0.00001 -0.00151 -0.00150 3.14046 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.015308 0.001800 NO RMS Displacement 0.004107 0.001200 NO Predicted change in Energy=-1.468764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352682 -0.708086 0.061168 2 6 0 -0.401222 0.638215 0.021084 3 6 0 1.861842 -0.600573 0.039553 4 6 0 2.573354 0.506079 -0.006663 5 6 0 -1.894748 0.418678 0.007310 6 6 0 -2.716236 0.785491 0.967654 7 1 0 0.052824 -1.247056 0.955745 8 1 0 0.038613 -1.316371 -0.784141 9 1 0 -0.107380 1.182026 -0.871835 10 1 0 -0.124710 1.235944 0.881876 11 1 0 2.374049 -1.547347 0.067773 12 1 0 3.646326 0.477158 -0.017262 13 1 0 2.129197 1.482012 -0.035304 14 1 0 -2.281244 -0.089441 -0.860038 15 1 0 -3.771323 0.595670 0.913579 16 1 0 -2.367941 1.293332 1.848339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543536 0.000000 3 C 1.513139 2.579999 0.000000 4 C 2.531834 2.977639 1.316459 0.000000 5 C 2.514645 1.509638 3.892542 4.468979 0.000000 6 C 3.531395 2.505390 4.872509 5.385827 1.315924 7 H 1.086587 2.152671 2.128355 3.217575 2.732624 8 H 1.087749 2.159224 2.124854 3.217252 2.715635 9 H 2.157470 1.085992 2.808224 2.896854 2.133139 10 H 2.163497 1.083837 2.833495 2.932875 2.136779 11 H 2.188681 3.532844 1.076815 2.064418 4.700163 12 H 3.501293 4.050933 2.085454 1.073414 5.541438 13 H 2.821673 2.667994 2.101010 1.072633 4.162286 14 H 2.858130 2.200078 4.270326 4.964878 1.076966 15 H 4.408379 3.486537 5.824729 6.411693 2.091455 16 H 3.821184 2.763336 4.974902 5.336404 2.092444 6 7 8 9 10 6 C 0.000000 7 H 3.434979 0.000000 8 H 3.882757 1.741325 0.000000 9 H 3.216690 3.044036 2.504195 0.000000 10 H 2.631782 2.490434 3.052311 1.754626 0.000000 11 H 5.671236 2.503349 2.496672 3.806550 3.827958 12 H 6.445722 4.102794 4.101274 3.913750 3.950306 13 H 4.996928 3.569498 3.572428 2.406668 2.445785 14 H 2.072482 3.175691 2.625424 2.518423 3.072710 15 H 1.073389 4.245176 4.588438 4.117766 3.702532 16 H 1.074625 3.620828 4.419503 3.538627 2.443242 11 12 13 14 15 11 H 0.000000 12 H 2.392601 0.000000 13 H 3.040985 1.819818 0.000000 14 H 4.965689 6.013933 4.754118 0.000000 15 H 6.563041 7.476766 6.041698 2.415664 0.000000 16 H 5.807438 6.349648 4.879340 3.042184 1.824826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532931 0.817546 -0.078036 2 6 0 -0.404031 -0.354854 0.282636 3 6 0 1.999427 0.459673 -0.182480 4 6 0 2.536382 -0.728575 -0.001337 5 6 0 -1.833906 0.115051 0.399483 6 6 0 -2.814844 -0.261376 -0.392804 7 1 0 0.208105 1.242909 -1.023671 8 1 0 0.422230 1.602731 0.666564 9 1 0 -0.086040 -0.784172 1.228124 10 1 0 -0.330509 -1.125972 -0.475437 11 1 0 2.640711 1.287208 -0.434417 12 1 0 3.594283 -0.881485 -0.099730 13 1 0 1.957494 -1.595949 0.249842 14 1 0 -2.027953 0.818968 1.191128 15 1 0 -3.814190 0.111708 -0.273307 16 1 0 -2.659885 -0.960740 -1.193864 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5530236 1.5417028 1.4510692 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3619405457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690969735 A.U. after 9 cycles Convg = 0.4269D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040518 -0.000007477 0.000012338 2 6 -0.000014440 0.000053955 -0.000032566 3 6 0.000017592 -0.000022436 0.000002555 4 6 -0.000019989 -0.000018458 0.000017303 5 6 0.000012567 -0.000050234 -0.000118615 6 6 -0.000130850 -0.000017541 0.000152781 7 1 0.000005162 0.000016962 0.000002101 8 1 0.000008858 0.000007760 0.000004180 9 1 0.000030369 -0.000043720 0.000037276 10 1 0.000022350 0.000019432 -0.000013303 11 1 0.000016778 -0.000009224 -0.000012952 12 1 -0.000000686 -0.000004501 -0.000002109 13 1 -0.000007248 0.000008195 -0.000008882 14 1 0.000005683 0.000049717 -0.000024472 15 1 0.000008651 -0.000004358 0.000020739 16 1 0.000004685 0.000021928 -0.000036374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152781 RMS 0.000040149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000173454 RMS 0.000030450 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= -1.85D-06 DEPred=-1.47D-06 R= 1.26D+00 SS= 1.41D+00 RLast= 1.92D-02 DXNew= 2.0909D+00 5.7590D-02 Trust test= 1.26D+00 RLast= 1.92D-02 DXMaxT set to 1.24D+00 Eigenvalues --- 0.00241 0.00312 0.00580 0.01683 0.02146 Eigenvalues --- 0.03180 0.03193 0.03250 0.03768 0.03802 Eigenvalues --- 0.04329 0.05486 0.05578 0.09173 0.09783 Eigenvalues --- 0.12623 0.13082 0.13267 0.15997 0.16002 Eigenvalues --- 0.16151 0.16266 0.16791 0.21649 0.21822 Eigenvalues --- 0.22645 0.26466 0.29259 0.34170 0.34657 Eigenvalues --- 0.35190 0.35193 0.35429 0.36157 0.36382 Eigenvalues --- 0.36612 0.36771 0.36814 0.37122 0.38507 Eigenvalues --- 0.62908 0.721611000.000001000.000001000.00000 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 RFO step: Lambda=-1.50549121D-07. DIIS coeffs: 1.34976 -0.32743 -0.02233 Iteration 1 RMS(Cart)= 0.00403119 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91686 0.00006 -0.00013 0.00015 0.00002 2.91688 R2 2.85942 0.00000 0.00010 -0.00010 0.00000 2.85942 R3 2.05335 -0.00001 0.00001 -0.00001 0.00000 2.05335 R4 2.05555 -0.00001 -0.00001 -0.00002 -0.00003 2.05552 R5 2.85280 0.00010 -0.00024 0.00032 0.00008 2.85289 R6 2.05223 -0.00004 0.00003 -0.00012 -0.00009 2.05214 R7 2.04815 0.00001 -0.00002 0.00003 0.00001 2.04816 R8 2.48775 -0.00003 0.00002 -0.00006 -0.00004 2.48771 R9 2.03489 0.00002 0.00000 0.00005 0.00005 2.03493 R10 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R11 2.02698 0.00001 -0.00003 0.00005 0.00002 2.02700 R12 2.48674 0.00017 -0.00024 0.00038 0.00014 2.48688 R13 2.03517 -0.00001 -0.00004 0.00003 0.00000 2.03517 R14 2.02841 -0.00001 0.00001 0.00003 0.00003 2.02844 R15 2.03075 -0.00002 -0.00008 0.00001 -0.00007 2.03068 A1 2.00953 0.00005 0.00008 0.00008 0.00016 2.00969 A2 1.89571 -0.00002 -0.00005 -0.00004 -0.00009 1.89563 A3 1.90345 -0.00001 0.00004 0.00003 0.00007 1.90352 A4 1.89889 -0.00001 0.00000 -0.00005 -0.00005 1.89885 A5 1.89295 -0.00002 0.00005 -0.00011 -0.00007 1.89288 A6 1.85744 0.00001 -0.00013 0.00009 -0.00005 1.85739 A7 1.93543 0.00000 -0.00019 -0.00007 -0.00026 1.93517 A8 1.90282 -0.00002 0.00009 -0.00024 -0.00015 1.90268 A9 1.91324 -0.00001 0.00008 -0.00014 -0.00006 1.91318 A10 1.91029 0.00003 0.00013 0.00038 0.00051 1.91079 A11 1.91755 0.00001 -0.00017 0.00027 0.00010 1.91765 A12 1.88370 -0.00001 0.00006 -0.00021 -0.00014 1.88355 A13 2.21340 -0.00003 0.00021 -0.00022 -0.00002 2.21338 A14 1.99497 0.00003 -0.00006 0.00015 0.00009 1.99506 A15 2.07481 0.00000 -0.00015 0.00008 -0.00007 2.07474 A16 2.11525 0.00000 -0.00003 -0.00003 -0.00007 2.11518 A17 2.14359 0.00000 0.00006 -0.00002 0.00004 2.14363 A18 2.02435 0.00001 -0.00003 0.00005 0.00002 2.02437 A19 2.17780 0.00000 -0.00001 -0.00002 -0.00003 2.17777 A20 2.01640 -0.00001 0.00009 -0.00006 0.00003 2.01643 A21 2.08889 0.00001 -0.00008 0.00008 0.00000 2.08889 A22 2.12653 0.00003 -0.00019 0.00014 -0.00005 2.12648 A23 2.12643 -0.00003 0.00009 -0.00012 -0.00004 2.12639 A24 2.03023 0.00000 0.00011 -0.00002 0.00009 2.03031 D1 3.11376 0.00000 0.00026 -0.00094 -0.00069 3.11307 D2 1.00936 -0.00002 0.00015 -0.00121 -0.00106 1.00830 D3 -1.04913 0.00001 -0.00003 -0.00074 -0.00077 -1.04990 D4 -1.03569 0.00000 0.00027 -0.00098 -0.00070 -1.03639 D5 -3.14009 -0.00001 0.00017 -0.00125 -0.00107 -3.14117 D6 1.08461 0.00001 -0.00001 -0.00077 -0.00078 1.08382 D7 0.98185 0.00000 0.00011 -0.00088 -0.00077 0.98108 D8 -1.12256 -0.00002 0.00001 -0.00115 -0.00114 -1.12369 D9 3.10214 0.00001 -0.00017 -0.00067 -0.00085 3.10129 D10 0.00223 0.00000 0.00050 0.00069 0.00120 0.00343 D11 -3.14141 0.00000 0.00033 0.00099 0.00132 -3.14009 D12 -2.12980 0.00000 0.00051 0.00072 0.00123 -2.12856 D13 1.00975 0.00000 0.00034 0.00102 0.00135 1.01110 D14 2.13978 0.00000 0.00065 0.00070 0.00135 2.14113 D15 -1.00386 0.00001 0.00047 0.00100 0.00147 -1.00239 D16 2.00911 -0.00002 -0.00330 -0.00578 -0.00908 2.00003 D17 -1.11772 -0.00002 -0.00243 -0.00586 -0.00829 -1.12601 D18 -2.17411 -0.00003 -0.00322 -0.00588 -0.00909 -2.18320 D19 0.98225 -0.00003 -0.00235 -0.00596 -0.00831 0.97395 D20 -0.10866 -0.00002 -0.00316 -0.00574 -0.00890 -0.11756 D21 3.04770 -0.00001 -0.00230 -0.00582 -0.00812 3.03959 D22 3.14031 0.00000 -0.00020 0.00025 0.00005 3.14037 D23 -0.00070 -0.00001 -0.00007 -0.00019 -0.00026 -0.00096 D24 0.00085 0.00000 -0.00002 -0.00006 -0.00007 0.00078 D25 -3.14016 -0.00001 0.00011 -0.00050 -0.00039 -3.14054 D26 -3.12955 0.00001 0.00033 0.00038 0.00070 -3.12885 D27 0.01421 0.00003 0.00044 0.00127 0.00171 0.01592 D28 -0.00330 0.00001 -0.00058 0.00046 -0.00012 -0.00341 D29 3.14046 0.00003 -0.00046 0.00135 0.00089 3.14135 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.015892 0.001800 NO RMS Displacement 0.004032 0.001200 NO Predicted change in Energy=-6.684418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351891 -0.706767 0.062882 2 6 0 -0.401111 0.639943 0.019249 3 6 0 1.861140 -0.600573 0.040877 4 6 0 2.573558 0.505398 -0.007092 5 6 0 -1.894761 0.420960 0.005215 6 6 0 -2.715380 0.781684 0.968708 7 1 0 0.051692 -1.243058 0.958953 8 1 0 0.037340 -1.317179 -0.780691 9 1 0 -0.106076 1.181491 -0.874593 10 1 0 -0.124680 1.239429 0.878851 11 1 0 2.372635 -1.547723 0.070306 12 1 0 3.646502 0.475492 -0.017858 13 1 0 2.130247 1.481679 -0.037351 14 1 0 -2.282041 -0.081945 -0.864816 15 1 0 -3.770497 0.591977 0.914490 16 1 0 -2.366376 1.284922 1.851707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543549 0.000000 3 C 1.513140 2.580141 0.000000 4 C 2.531806 2.977827 1.316439 0.000000 5 C 2.514466 1.509682 3.892505 4.469134 0.000000 6 C 3.527628 2.505474 4.869911 5.385293 1.316000 7 H 1.086587 2.152619 2.128322 3.217165 2.732627 8 H 1.087732 2.159275 2.124793 3.217553 2.715104 9 H 2.157339 1.085944 2.807806 2.896567 2.133510 10 H 2.163470 1.083841 2.833953 2.933290 2.136894 11 H 2.188759 3.533009 1.076841 2.064380 4.700066 12 H 3.501245 4.051123 2.085398 1.073414 5.541579 13 H 2.821682 2.668239 2.101026 1.072644 4.162646 14 H 2.861577 2.200134 4.272611 4.965633 1.076965 15 H 4.405230 3.486619 5.822431 6.411228 2.091509 16 H 3.815192 2.763361 4.970522 5.335329 2.092459 6 7 8 9 10 6 C 0.000000 7 H 3.428755 0.000000 8 H 3.878542 1.741282 0.000000 9 H 3.219638 3.043883 2.504544 0.000000 10 H 2.632361 2.490034 3.052306 1.754499 0.000000 11 H 5.667553 2.503855 2.496187 3.805976 3.828648 12 H 6.445200 4.102467 4.101419 3.913345 3.950886 13 H 4.998224 3.568922 3.573013 2.406705 2.445978 14 H 2.072546 3.181293 2.629146 2.516185 3.072557 15 H 1.073406 4.240101 4.584554 4.120234 3.703031 16 H 1.074588 3.610366 4.413422 3.542932 2.444119 11 12 13 14 15 11 H 0.000000 12 H 2.392470 0.000000 13 H 3.040989 1.819841 0.000000 14 H 4.968799 6.014624 4.753725 0.000000 15 H 6.559651 7.476276 6.042876 2.415699 0.000000 16 H 5.801335 6.348634 4.881277 3.042192 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531461 0.816686 -0.076494 2 6 0 -0.403788 -0.357341 0.283386 3 6 0 1.998447 0.461119 -0.181931 4 6 0 2.537083 -0.726748 -0.003447 5 6 0 -1.834039 0.111085 0.402127 6 6 0 -2.813373 -0.257677 -0.395855 7 1 0 0.205626 1.242478 -1.021589 8 1 0 0.419996 1.601046 0.668835 9 1 0 -0.084086 -0.787730 1.227754 10 1 0 -0.330071 -1.127235 -0.475917 11 1 0 2.638622 1.290094 -0.432053 12 1 0 3.595197 -0.877885 -0.102291 13 1 0 1.959507 -1.595463 0.246163 14 1 0 -2.029668 0.807614 1.199892 15 1 0 -3.812913 0.114489 -0.274969 16 1 0 -2.656953 -0.950156 -1.202542 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5504051 1.5419167 1.4519846 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3709549715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690970488 A.U. after 9 cycles Convg = 0.4570D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051143 -0.000067387 0.000018576 2 6 0.000012454 0.000083067 -0.000000298 3 6 0.000010034 -0.000024343 -0.000009694 4 6 0.000000468 0.000004271 -0.000008145 5 6 -0.000021570 -0.000044736 -0.000074025 6 6 -0.000088224 0.000032691 0.000004039 7 1 -0.000003685 0.000016465 -0.000003581 8 1 -0.000004056 0.000010937 -0.000003957 9 1 -0.000014182 -0.000023907 0.000019025 10 1 0.000015178 0.000000086 0.000004667 11 1 -0.000004459 0.000001111 0.000003999 12 1 0.000000984 0.000004618 0.000002644 13 1 -0.000005682 0.000001031 0.000006510 14 1 0.000011232 0.000017047 0.000000345 15 1 0.000024066 -0.000011433 0.000032613 16 1 0.000016299 0.000000482 0.000007282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088224 RMS 0.000027663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068507 RMS 0.000018196 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -7.53D-07 DEPred=-6.68D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.17D-02 DXMaxT set to 1.24D+00 Eigenvalues --- 0.00206 0.00311 0.00580 0.01687 0.02109 Eigenvalues --- 0.03177 0.03196 0.03279 0.03801 0.04004 Eigenvalues --- 0.04335 0.05506 0.05583 0.09151 0.09832 Eigenvalues --- 0.12693 0.13087 0.13373 0.16002 0.16010 Eigenvalues --- 0.16166 0.16372 0.16782 0.21776 0.21952 Eigenvalues --- 0.22557 0.26849 0.29377 0.34118 0.34793 Eigenvalues --- 0.35191 0.35194 0.35578 0.36122 0.36403 Eigenvalues --- 0.36572 0.36790 0.36806 0.37280 0.38493 Eigenvalues --- 0.62972 0.689611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-4.51480362D-08. DIIS coeffs: 1.19122 -0.21786 0.00366 0.02297 Iteration 1 RMS(Cart)= 0.00098989 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91688 0.00007 0.00005 0.00019 0.00023 2.91712 R2 2.85942 0.00000 0.00004 -0.00005 -0.00001 2.85941 R3 2.05335 -0.00001 -0.00001 -0.00002 -0.00003 2.05333 R4 2.05552 0.00000 -0.00001 0.00000 -0.00001 2.05551 R5 2.85289 0.00006 0.00007 0.00008 0.00015 2.85303 R6 2.05214 -0.00003 -0.00003 -0.00006 -0.00009 2.05204 R7 2.04816 0.00001 0.00000 0.00003 0.00002 2.04819 R8 2.48771 0.00001 -0.00001 0.00002 0.00001 2.48772 R9 2.03493 0.00000 0.00001 -0.00002 -0.00001 2.03493 R10 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R11 2.02700 0.00000 0.00000 0.00001 0.00001 2.02701 R12 2.48688 0.00007 0.00009 -0.00004 0.00005 2.48693 R13 2.03517 -0.00001 0.00000 -0.00006 -0.00005 2.03511 R14 2.02844 -0.00002 0.00000 -0.00008 -0.00008 2.02837 R15 2.03068 0.00001 -0.00001 0.00001 0.00001 2.03068 A1 2.00969 0.00001 0.00013 -0.00012 0.00001 2.00970 A2 1.89563 -0.00001 -0.00005 -0.00004 -0.00009 1.89554 A3 1.90352 -0.00001 -0.00003 -0.00005 -0.00009 1.90343 A4 1.89885 0.00000 -0.00001 0.00009 0.00008 1.89892 A5 1.89288 0.00000 -0.00003 0.00007 0.00004 1.89292 A6 1.85739 0.00001 -0.00001 0.00007 0.00006 1.85745 A7 1.93517 0.00000 0.00001 -0.00008 -0.00007 1.93510 A8 1.90268 0.00000 -0.00005 0.00002 -0.00003 1.90265 A9 1.91318 -0.00001 -0.00004 -0.00001 -0.00004 1.91314 A10 1.91079 -0.00001 0.00009 -0.00016 -0.00007 1.91072 A11 1.91765 0.00001 0.00003 0.00014 0.00016 1.91781 A12 1.88355 0.00000 -0.00003 0.00010 0.00006 1.88361 A13 2.21338 -0.00003 0.00000 -0.00011 -0.00011 2.21327 A14 1.99506 0.00001 0.00003 -0.00001 0.00003 1.99508 A15 2.07474 0.00002 -0.00004 0.00012 0.00008 2.07483 A16 2.11518 0.00001 -0.00001 0.00007 0.00006 2.11524 A17 2.14363 -0.00001 0.00001 -0.00007 -0.00006 2.14357 A18 2.02437 0.00000 0.00000 0.00000 0.00000 2.02437 A19 2.17777 -0.00003 -0.00001 -0.00018 -0.00019 2.17758 A20 2.01643 0.00001 -0.00004 0.00009 0.00005 2.01648 A21 2.08889 0.00002 0.00005 0.00009 0.00014 2.08903 A22 2.12648 0.00004 0.00003 0.00018 0.00021 2.12669 A23 2.12639 -0.00003 -0.00005 -0.00018 -0.00024 2.12615 A24 2.03031 -0.00001 0.00002 0.00000 0.00003 2.03034 D1 3.11307 -0.00001 -0.00012 -0.00017 -0.00029 3.11278 D2 1.00830 0.00000 -0.00021 0.00007 -0.00014 1.00816 D3 -1.04990 0.00000 -0.00011 -0.00006 -0.00017 -1.05007 D4 -1.03639 0.00000 -0.00009 -0.00017 -0.00026 -1.03665 D5 -3.14117 0.00000 -0.00017 0.00007 -0.00010 -3.14127 D6 1.08382 0.00001 -0.00008 -0.00005 -0.00013 1.08369 D7 0.98108 -0.00001 -0.00014 -0.00013 -0.00028 0.98080 D8 -1.12369 0.00000 -0.00023 0.00010 -0.00012 -1.12382 D9 3.10129 0.00000 -0.00013 -0.00002 -0.00015 3.10114 D10 0.00343 0.00000 0.00018 0.00039 0.00057 0.00399 D11 -3.14009 0.00000 0.00020 0.00014 0.00034 -3.13975 D12 -2.12856 0.00001 0.00017 0.00045 0.00062 -2.12794 D13 1.01110 0.00000 0.00019 0.00020 0.00040 1.01150 D14 2.14113 0.00000 0.00020 0.00029 0.00049 2.14162 D15 -1.00239 -0.00001 0.00022 0.00004 0.00026 -1.00213 D16 2.00003 0.00000 -0.00131 -0.00080 -0.00211 1.99792 D17 -1.12601 0.00000 -0.00125 -0.00052 -0.00177 -1.12778 D18 -2.18320 -0.00001 -0.00131 -0.00093 -0.00224 -2.18544 D19 0.97395 -0.00001 -0.00126 -0.00065 -0.00191 0.97204 D20 -0.11756 0.00000 -0.00128 -0.00083 -0.00211 -0.11967 D21 3.03959 0.00000 -0.00123 -0.00055 -0.00178 3.03781 D22 3.14037 0.00000 0.00001 -0.00023 -0.00022 3.14014 D23 -0.00096 0.00000 -0.00004 0.00009 0.00006 -0.00090 D24 0.00078 0.00000 -0.00002 0.00003 0.00001 0.00079 D25 -3.14054 0.00001 -0.00006 0.00035 0.00029 -3.14025 D26 -3.12885 0.00003 0.00018 0.00074 0.00092 -3.12793 D27 0.01592 0.00000 0.00020 -0.00009 0.00011 0.01603 D28 -0.00341 0.00002 0.00012 0.00045 0.00057 -0.00284 D29 3.14135 -0.00001 0.00014 -0.00038 -0.00024 3.14112 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003739 0.001800 NO RMS Displacement 0.000990 0.001200 YES Predicted change in Energy=-7.622574D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351721 -0.706533 0.063268 2 6 0 -0.401081 0.640400 0.018720 3 6 0 1.860983 -0.600660 0.041095 4 6 0 2.573510 0.505239 -0.007107 5 6 0 -1.894829 0.421567 0.004523 6 6 0 -2.715126 0.781005 0.968806 7 1 0 0.051388 -1.242064 0.959733 8 1 0 0.036951 -1.317407 -0.779886 9 1 0 -0.105881 1.181266 -0.875421 10 1 0 -0.124576 1.240347 0.877993 11 1 0 2.372308 -1.547887 0.070831 12 1 0 3.646455 0.475298 -0.017778 13 1 0 2.130230 1.481539 -0.037407 14 1 0 -2.282250 -0.080252 -0.866037 15 1 0 -3.770166 0.590928 0.915185 16 1 0 -2.365555 1.282944 1.852325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543672 0.000000 3 C 1.513133 2.580245 0.000000 4 C 2.531736 2.977772 1.316446 0.000000 5 C 2.514567 1.509759 3.892609 4.469137 0.000000 6 C 3.526800 2.505442 4.869335 5.384990 1.316026 7 H 1.086574 2.152650 2.128363 3.216977 2.732737 8 H 1.087729 2.159318 2.124812 3.217663 2.714977 9 H 2.157388 1.085895 2.807814 2.896570 2.133490 10 H 2.163556 1.083854 2.834105 2.933164 2.137088 11 H 2.188768 3.533129 1.076836 2.064433 4.700170 12 H 3.501224 4.051066 2.085441 1.073416 5.541589 13 H 2.821505 2.667996 2.101002 1.072649 4.162499 14 H 2.862454 2.200212 4.273184 4.965779 1.076936 15 H 4.404443 3.486665 5.821834 6.410942 2.091621 16 H 3.813441 2.762993 4.969119 5.334480 2.092349 6 7 8 9 10 6 C 0.000000 7 H 3.427315 0.000000 8 H 3.877523 1.741309 0.000000 9 H 3.220177 3.043854 2.504575 0.000000 10 H 2.632525 2.489981 3.052336 1.754509 0.000000 11 H 5.666752 2.504065 2.496143 3.805928 3.828862 12 H 6.444883 4.102361 4.101599 3.913307 3.950744 13 H 4.998069 3.568456 3.573120 2.406787 2.445462 14 H 2.072629 3.182627 2.629957 2.515571 3.072650 15 H 1.073365 4.238646 4.583574 4.120892 3.703168 16 H 1.074592 3.607492 4.411620 3.543595 2.443998 11 12 13 14 15 11 H 0.000000 12 H 2.392610 0.000000 13 H 3.041010 1.819847 0.000000 14 H 4.969566 6.014792 4.753504 0.000000 15 H 6.558768 7.475965 6.042788 2.416014 0.000000 16 H 5.799540 6.347743 4.880841 3.042159 1.824842 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531177 0.816544 -0.076233 2 6 0 -0.403739 -0.357917 0.283625 3 6 0 1.998275 0.461490 -0.181741 4 6 0 2.537125 -0.726385 -0.003910 5 6 0 -1.834126 0.110223 0.402825 6 6 0 -2.812977 -0.256937 -0.396532 7 1 0 0.205079 1.242243 -1.021264 8 1 0 0.419417 1.600755 0.669205 9 1 0 -0.083765 -0.788309 1.227843 10 1 0 -0.329880 -1.127642 -0.475854 11 1 0 2.638218 1.290750 -0.431499 12 1 0 3.595250 -0.877359 -0.102902 13 1 0 1.959625 -1.595343 0.245052 14 1 0 -2.030087 0.805195 1.201827 15 1 0 -3.812492 0.115321 -0.276087 16 1 0 -2.655775 -0.947718 -1.204527 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5482708 1.5420104 1.4522232 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3718368644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690970558 A.U. after 8 cycles Convg = 0.6651D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008230 -0.000022276 -0.000003716 2 6 0.000003167 0.000036935 -0.000010511 3 6 0.000006087 -0.000000222 0.000008438 4 6 0.000000955 -0.000001323 0.000010082 5 6 0.000001246 -0.000027697 -0.000006308 6 6 -0.000013827 -0.000016584 0.000016307 7 1 -0.000001711 0.000006402 -0.000001006 8 1 -0.000002873 0.000005195 0.000000553 9 1 0.000007604 -0.000003627 0.000001843 10 1 -0.000005437 -0.000007518 -0.000002078 11 1 -0.000000026 0.000001432 -0.000005266 12 1 -0.000001195 0.000000520 -0.000004199 13 1 0.000000133 -0.000002104 -0.000005582 14 1 0.000004539 0.000004938 -0.000007988 15 1 -0.000005651 0.000011265 0.000002334 16 1 -0.000001242 0.000014664 0.000007098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036935 RMS 0.000009880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034327 RMS 0.000006864 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -7.00D-08 DEPred=-7.62D-08 R= 9.18D-01 Trust test= 9.18D-01 RLast= 5.22D-03 DXMaxT set to 1.24D+00 Eigenvalues --- 0.00198 0.00311 0.00580 0.01699 0.02245 Eigenvalues --- 0.03164 0.03194 0.03270 0.03801 0.04310 Eigenvalues --- 0.04772 0.05519 0.05577 0.09062 0.09696 Eigenvalues --- 0.12885 0.13085 0.13317 0.15748 0.16002 Eigenvalues --- 0.16022 0.16186 0.16840 0.21130 0.22009 Eigenvalues --- 0.22683 0.26880 0.28802 0.33247 0.34870 Eigenvalues --- 0.35182 0.35192 0.35304 0.36172 0.36391 Eigenvalues --- 0.36447 0.36743 0.36810 0.37483 0.39039 Eigenvalues --- 0.62944 0.676591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.79796 0.29472 -0.14978 0.04641 0.01069 Iteration 1 RMS(Cart)= 0.00009484 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91712 0.00002 -0.00001 0.00007 0.00006 2.91718 R2 2.85941 0.00001 0.00000 0.00002 0.00002 2.85943 R3 2.05333 0.00000 0.00000 -0.00001 -0.00001 2.05332 R4 2.05551 0.00000 0.00000 0.00000 -0.00001 2.05550 R5 2.85303 0.00002 0.00003 0.00002 0.00005 2.85308 R6 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05204 R7 2.04819 -0.00001 0.00000 -0.00001 -0.00002 2.04817 R8 2.48772 0.00000 -0.00001 0.00001 0.00000 2.48772 R9 2.03493 0.00000 0.00001 -0.00001 -0.00001 2.03492 R10 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R11 2.02701 0.00000 0.00000 -0.00001 -0.00001 2.02701 R12 2.48693 0.00003 0.00006 -0.00001 0.00005 2.48698 R13 2.03511 0.00000 0.00002 -0.00001 0.00001 2.03512 R14 2.02837 0.00000 0.00002 -0.00001 0.00001 2.02837 R15 2.03068 0.00001 0.00001 0.00003 0.00003 2.03072 A1 2.00970 0.00001 0.00003 0.00000 0.00004 2.00974 A2 1.89554 -0.00001 0.00001 -0.00006 -0.00005 1.89548 A3 1.90343 -0.00001 0.00000 -0.00005 -0.00005 1.90339 A4 1.89892 0.00000 -0.00002 0.00004 0.00002 1.89894 A5 1.89292 0.00000 -0.00003 0.00005 0.00003 1.89294 A6 1.85745 0.00000 0.00000 0.00002 0.00002 1.85747 A7 1.93510 -0.00001 0.00004 -0.00009 -0.00005 1.93505 A8 1.90265 0.00000 -0.00003 0.00002 -0.00001 1.90263 A9 1.91314 0.00000 -0.00002 0.00000 -0.00001 1.91313 A10 1.91072 0.00001 0.00004 0.00003 0.00007 1.91079 A11 1.91781 0.00000 0.00000 -0.00003 -0.00003 1.91779 A12 1.88361 0.00000 -0.00004 0.00007 0.00004 1.88365 A13 2.21327 0.00000 -0.00001 0.00001 0.00000 2.21328 A14 1.99508 0.00000 0.00002 -0.00002 0.00000 1.99509 A15 2.07483 0.00000 -0.00001 0.00001 0.00000 2.07482 A16 2.11524 0.00000 -0.00001 0.00003 0.00001 2.11526 A17 2.14357 0.00000 0.00001 -0.00002 -0.00001 2.14356 A18 2.02437 0.00000 0.00001 -0.00001 0.00000 2.02437 A19 2.17758 0.00000 0.00004 -0.00005 -0.00002 2.17756 A20 2.01648 -0.00001 -0.00003 0.00000 -0.00003 2.01644 A21 2.08903 0.00001 0.00000 0.00005 0.00005 2.08908 A22 2.12669 0.00001 -0.00001 0.00005 0.00005 2.12673 A23 2.12615 0.00000 0.00002 -0.00002 -0.00001 2.12615 A24 2.03034 -0.00001 -0.00001 -0.00003 -0.00004 2.03030 D1 3.11278 0.00000 -0.00004 0.00007 0.00003 3.11281 D2 1.00816 0.00000 -0.00009 0.00008 -0.00001 1.00815 D3 -1.05007 0.00000 -0.00002 -0.00002 -0.00005 -1.05011 D4 -1.03665 0.00000 -0.00004 0.00008 0.00004 -1.03661 D5 -3.14127 0.00000 -0.00009 0.00009 -0.00001 -3.14128 D6 1.08369 0.00000 -0.00002 -0.00002 -0.00004 1.08365 D7 0.98080 0.00000 -0.00003 0.00004 0.00001 0.98081 D8 -1.12382 0.00000 -0.00008 0.00005 -0.00004 -1.12386 D9 3.10114 0.00000 -0.00001 -0.00005 -0.00007 3.10107 D10 0.00399 0.00000 -0.00009 0.00004 -0.00005 0.00395 D11 -3.13975 0.00000 -0.00001 0.00008 0.00007 -3.13968 D12 -2.12794 0.00000 -0.00010 0.00009 -0.00002 -2.12796 D13 1.01150 0.00000 -0.00002 0.00012 0.00010 1.01160 D14 2.14162 0.00000 -0.00008 0.00002 -0.00006 2.14156 D15 -1.00213 0.00000 0.00000 0.00005 0.00005 -1.00207 D16 1.99792 0.00000 0.00018 0.00000 0.00018 1.99810 D17 -1.12778 0.00000 0.00004 -0.00007 -0.00003 -1.12782 D18 -2.18544 0.00000 0.00020 -0.00002 0.00017 -2.18527 D19 0.97204 -0.00001 0.00005 -0.00008 -0.00003 0.97201 D20 -0.11967 0.00001 0.00018 0.00007 0.00024 -0.11943 D21 3.03781 0.00000 0.00003 0.00001 0.00004 3.03785 D22 3.14014 0.00001 0.00008 0.00006 0.00014 3.14028 D23 -0.00090 0.00000 -0.00002 -0.00001 -0.00003 -0.00093 D24 0.00079 0.00000 -0.00001 0.00002 0.00001 0.00081 D25 -3.14025 -0.00001 -0.00011 -0.00004 -0.00015 -3.14040 D26 -3.12793 -0.00001 -0.00015 -0.00010 -0.00025 -3.12817 D27 0.01603 0.00001 0.00003 0.00003 0.00007 0.01610 D28 -0.00284 -0.00001 0.00000 -0.00003 -0.00003 -0.00287 D29 3.14112 0.00001 0.00019 0.00010 0.00028 3.14140 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-1.113461D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5437 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5131 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5098 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0859 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0839 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3164 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0726 -DE/DX = 0.0 ! ! R12 R(5,6) 1.316 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.1473 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.6063 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.0587 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.8003 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.4561 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.4243 -DE/DX = 0.0 ! ! A7 A(1,2,5) 110.8729 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.0136 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.6148 -DE/DX = 0.0 ! ! A10 A(5,2,9) 109.4764 -DE/DX = 0.0 ! ! A11 A(5,2,10) 109.8826 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.9232 -DE/DX = 0.0 ! ! A13 A(1,3,4) 126.8112 -DE/DX = 0.0 ! ! A14 A(1,3,11) 114.3099 -DE/DX = 0.0 ! ! A15 A(4,3,11) 118.8787 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.1945 -DE/DX = 0.0 ! ! A17 A(3,4,13) 122.8176 -DE/DX = 0.0 ! ! A18 A(12,4,13) 115.9879 -DE/DX = 0.0 ! ! A19 A(2,5,6) 124.7659 -DE/DX = 0.0 ! ! A20 A(2,5,14) 115.5356 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.6923 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8503 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8195 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.33 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 178.3492 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 57.7633 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) -60.1643 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -59.3956 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -179.9815 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 62.0908 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) 56.1958 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -64.3901 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 177.6823 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) 0.2289 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) -179.8946 -DE/DX = 0.0 ! ! D12 D(7,1,3,4) -121.9219 -DE/DX = 0.0 ! ! D13 D(7,1,3,11) 57.9546 -DE/DX = 0.0 ! ! D14 D(8,1,3,4) 122.7058 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) -57.4177 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) 114.4723 -DE/DX = 0.0 ! ! D17 D(1,2,5,14) -64.6173 -DE/DX = 0.0 ! ! D18 D(9,2,5,6) -125.2167 -DE/DX = 0.0 ! ! D19 D(9,2,5,14) 55.6937 -DE/DX = 0.0 ! ! D20 D(10,2,5,6) -6.8566 -DE/DX = 0.0 ! ! D21 D(10,2,5,14) 174.0538 -DE/DX = 0.0 ! ! D22 D(1,3,4,12) 179.9169 -DE/DX = 0.0 ! ! D23 D(1,3,4,13) -0.0516 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) 0.0454 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) -179.923 -DE/DX = 0.0 ! ! D26 D(2,5,6,15) -179.217 -DE/DX = 0.0 ! ! D27 D(2,5,6,16) 0.9183 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.1626 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.9726 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351721 -0.706533 0.063268 2 6 0 -0.401081 0.640400 0.018720 3 6 0 1.860983 -0.600660 0.041095 4 6 0 2.573510 0.505239 -0.007107 5 6 0 -1.894829 0.421567 0.004523 6 6 0 -2.715126 0.781005 0.968806 7 1 0 0.051388 -1.242064 0.959733 8 1 0 0.036951 -1.317407 -0.779886 9 1 0 -0.105881 1.181266 -0.875421 10 1 0 -0.124576 1.240347 0.877993 11 1 0 2.372308 -1.547887 0.070831 12 1 0 3.646455 0.475298 -0.017778 13 1 0 2.130230 1.481539 -0.037407 14 1 0 -2.282250 -0.080252 -0.866037 15 1 0 -3.770166 0.590928 0.915185 16 1 0 -2.365555 1.282944 1.852325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543672 0.000000 3 C 1.513133 2.580245 0.000000 4 C 2.531736 2.977772 1.316446 0.000000 5 C 2.514567 1.509759 3.892609 4.469137 0.000000 6 C 3.526800 2.505442 4.869335 5.384990 1.316026 7 H 1.086574 2.152650 2.128363 3.216977 2.732737 8 H 1.087729 2.159318 2.124812 3.217663 2.714977 9 H 2.157388 1.085895 2.807814 2.896570 2.133490 10 H 2.163556 1.083854 2.834105 2.933164 2.137088 11 H 2.188768 3.533129 1.076836 2.064433 4.700170 12 H 3.501224 4.051066 2.085441 1.073416 5.541589 13 H 2.821505 2.667996 2.101002 1.072649 4.162499 14 H 2.862454 2.200212 4.273184 4.965779 1.076936 15 H 4.404443 3.486665 5.821834 6.410942 2.091621 16 H 3.813441 2.762993 4.969119 5.334480 2.092349 6 7 8 9 10 6 C 0.000000 7 H 3.427315 0.000000 8 H 3.877523 1.741309 0.000000 9 H 3.220177 3.043854 2.504575 0.000000 10 H 2.632525 2.489981 3.052336 1.754509 0.000000 11 H 5.666752 2.504065 2.496143 3.805928 3.828862 12 H 6.444883 4.102361 4.101599 3.913307 3.950744 13 H 4.998069 3.568456 3.573120 2.406787 2.445462 14 H 2.072629 3.182627 2.629957 2.515571 3.072650 15 H 1.073365 4.238646 4.583574 4.120892 3.703168 16 H 1.074592 3.607492 4.411620 3.543595 2.443998 11 12 13 14 15 11 H 0.000000 12 H 2.392610 0.000000 13 H 3.041010 1.819847 0.000000 14 H 4.969566 6.014792 4.753504 0.000000 15 H 6.558768 7.475965 6.042788 2.416014 0.000000 16 H 5.799540 6.347743 4.880841 3.042159 1.824842 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531177 0.816544 -0.076233 2 6 0 -0.403739 -0.357917 0.283625 3 6 0 1.998275 0.461490 -0.181741 4 6 0 2.537125 -0.726385 -0.003910 5 6 0 -1.834126 0.110223 0.402825 6 6 0 -2.812977 -0.256937 -0.396532 7 1 0 0.205079 1.242243 -1.021264 8 1 0 0.419417 1.600755 0.669205 9 1 0 -0.083765 -0.788309 1.227843 10 1 0 -0.329880 -1.127642 -0.475854 11 1 0 2.638218 1.290750 -0.431499 12 1 0 3.595250 -0.877359 -0.102902 13 1 0 1.959625 -1.595343 0.245052 14 1 0 -2.030087 0.805195 1.201827 15 1 0 -3.812492 0.115321 -0.276087 16 1 0 -2.655775 -0.947718 -1.204527 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5482708 1.5420104 1.4522232 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17282 -11.16971 -11.16687 -11.15758 Alpha occ. eigenvalues -- -11.15600 -1.10020 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76263 -0.74046 -0.65815 -0.64113 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50649 -0.50329 -0.48490 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29555 0.30168 Alpha virt. eigenvalues -- 0.31642 0.33334 0.34888 0.37020 0.37760 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42084 0.51827 0.52921 Alpha virt. eigenvalues -- 0.60225 0.61153 0.87161 0.89735 0.92707 Alpha virt. eigenvalues -- 0.96655 0.97535 0.99315 1.03593 1.07127 Alpha virt. eigenvalues -- 1.07811 1.09914 1.11736 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17590 1.20393 1.29481 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39778 1.40965 1.43594 Alpha virt. eigenvalues -- 1.44922 1.49763 1.62181 1.63103 1.67514 Alpha virt. eigenvalues -- 1.73418 1.76184 1.99737 2.08584 2.22876 Alpha virt. eigenvalues -- 2.62217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454879 0.243071 0.270205 -0.070855 -0.087234 0.000864 2 C 0.243071 5.442607 -0.065717 -0.005002 0.281983 -0.080894 3 C 0.270205 -0.065717 5.243230 0.546098 0.003911 -0.000027 4 C -0.070855 -0.005002 0.546098 5.208911 -0.000019 0.000000 5 C -0.087234 0.281983 0.003911 -0.000019 5.262805 0.545327 6 C 0.000864 -0.080894 -0.000027 0.000000 0.545327 5.196016 7 H 0.381414 -0.043916 -0.046844 0.000889 0.000277 0.000937 8 H 0.384062 -0.044981 -0.048992 0.001088 -0.000281 0.000221 9 H -0.049086 0.385759 0.000400 0.000794 -0.046804 0.001047 10 H -0.042663 0.391874 -0.000167 0.000925 -0.048436 0.001749 11 H -0.041554 0.002252 0.403693 -0.044309 -0.000037 0.000000 12 H 0.002538 0.000052 -0.051178 0.397241 0.000000 0.000000 13 H -0.002890 0.000924 -0.051094 0.398957 0.000034 -0.000001 14 H -0.000210 -0.040221 -0.000039 0.000000 0.398021 -0.041049 15 H -0.000070 0.002644 0.000001 0.000000 -0.051240 0.395950 16 H 0.000070 -0.001941 -0.000002 0.000000 -0.054692 0.399763 7 8 9 10 11 12 1 C 0.381414 0.384062 -0.049086 -0.042663 -0.041554 0.002538 2 C -0.043916 -0.044981 0.385759 0.391874 0.002252 0.000052 3 C -0.046844 -0.048992 0.000400 -0.000167 0.403693 -0.051178 4 C 0.000889 0.001088 0.000794 0.000925 -0.044309 0.397241 5 C 0.000277 -0.000281 -0.046804 -0.048436 -0.000037 0.000000 6 C 0.000937 0.000221 0.001047 0.001749 0.000000 0.000000 7 H 0.503668 -0.027956 0.003378 -0.002019 -0.000703 -0.000050 8 H -0.027956 0.515700 -0.001964 0.003087 -0.000780 -0.000052 9 H 0.003378 -0.001964 0.505936 -0.024290 -0.000012 -0.000017 10 H -0.002019 0.003087 -0.024290 0.492992 -0.000008 -0.000016 11 H -0.000703 -0.000780 -0.000012 -0.000008 0.461661 -0.002687 12 H -0.000050 -0.000052 -0.000017 -0.000016 -0.002687 0.465275 13 H 0.000057 0.000055 0.000506 0.000386 0.002226 -0.022204 14 H 0.000202 0.001521 -0.000629 0.002179 0.000000 0.000000 15 H -0.000011 0.000000 -0.000061 0.000056 0.000000 0.000000 16 H 0.000070 0.000004 0.000060 0.002215 0.000000 0.000000 13 14 15 16 1 C -0.002890 -0.000210 -0.000070 0.000070 2 C 0.000924 -0.040221 0.002644 -0.001941 3 C -0.051094 -0.000039 0.000001 -0.000002 4 C 0.398957 0.000000 0.000000 0.000000 5 C 0.000034 0.398021 -0.051240 -0.054692 6 C -0.000001 -0.041049 0.395950 0.399763 7 H 0.000057 0.000202 -0.000011 0.000070 8 H 0.000055 0.001521 0.000000 0.000004 9 H 0.000506 -0.000629 -0.000061 0.000060 10 H 0.000386 0.002179 0.000056 0.002215 11 H 0.002226 0.000000 0.000000 0.000000 12 H -0.022204 0.000000 0.000000 0.000000 13 H 0.464368 0.000000 0.000000 0.000000 14 H 0.000000 0.459689 -0.002105 0.002308 15 H 0.000000 -0.002105 0.466397 -0.021587 16 H 0.000000 0.002308 -0.021587 0.468376 Mulliken atomic charges: 1 1 C -0.442539 2 C -0.468496 3 C -0.203477 4 C -0.434717 5 C -0.203615 6 C -0.419903 7 H 0.230607 8 H 0.219270 9 H 0.224985 10 H 0.222137 11 H 0.220259 12 H 0.211098 13 H 0.208674 14 H 0.220332 15 H 0.210027 16 H 0.205357 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007338 2 C -0.021374 3 C 0.016782 4 C -0.014945 5 C 0.016718 6 C -0.004519 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 850.9776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0282 Y= 0.2912 Z= 0.0431 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4146 YY= -38.1418 ZZ= -40.2037 XY= -0.2817 XZ= -0.0044 YZ= 0.8473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5054 YY= 0.7782 ZZ= -1.2837 XY= -0.2817 XZ= -0.0044 YZ= 0.8473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5985 YYY= 0.0930 ZZZ= 0.7300 XYY= 4.5099 XXY= 2.5111 XXZ= -3.7610 XZZ= -4.2722 YZZ= 0.6310 YYZ= -0.0369 XYZ= -5.0294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9810 YYYY= -142.4289 ZZZZ= -81.5539 XXXY= -13.3045 XXXZ= 0.6390 YYYX= -0.3583 YYYZ= 1.4701 ZZZX= 1.0837 ZZZY= 1.8011 XXYY= -182.6086 XXZZ= -185.1118 YYZZ= -35.7231 XXYZ= 5.6804 YYXZ= 0.7671 ZZXY= 1.9130 N-N= 2.153718368644D+02 E-N=-9.689112484513D+02 KE= 2.312799552988D+02 1|1|UNPC-CH-LAPTOP-25|FOpt|RHF|3-21G|C6H10|JLM07|09-Dec-2009|0||# opt hf/3-21g geom=connectivity||anti 4 opt||0,1|C,0.3517210064,-0.70653297 13,0.0632675571|C,-0.4010808461,0.6404003876,0.0187197621|C,1.86098316 11,-0.6006600419,0.0410946941|C,2.5735095113,0.505238952,-0.0071074568 |C,-1.8948286333,0.4215670322,0.0045225673|C,-2.7151261048,0.781005058 6,0.9688057764|H,0.0513883074,-1.2420635076,0.9597326253|H,0.036951453 1,-1.3174072039,-0.7798858516|H,-0.1058809577,1.1812660206,-0.87542138 6|H,-0.1245762863,1.2403466164,0.8779926577|H,2.3723075217,-1.54788727 44,0.0708311158|H,3.6464550841,0.4752983404,-0.0177781146|H,2.13023025 18,1.4815388589,-0.0374071375|H,-2.2822504208,-0.0802515195,-0.8660370 399|H,-3.7701656588,0.5909277067,0.9151849264|H,-2.3655551991,1.282943 5352,1.852324744||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6909706|R MSD=6.651e-009|RMSF=9.880e-006|Dipole=-0.0101802,-0.1099468,-0.0366087 |Quadrupole=0.4600079,0.2419228,-0.7019307,0.290477,0.0258006,0.817086 9|PG=C01 [X(C6H10)]||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 21:00:23 2009.