Entering Link 1 = C:\G09W\l1.exe PID= 2424. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, 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, T. Keith, 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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Activation Energies\MS_boat_ts_OPT_HF3-21G.chk --------------------------------------------------------------- # opt rhf/6-31g(d) scrf=check guess=tcheck genchk geom=allcheck --------------------------------------------------------------- 1/14=-1,18=20,19=15,29=7,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=1,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=1,14=-2,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; Structure from the checkpoint file: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Activation Energies\MS_boat_ts_OPT_HF3-21G.chk ---------------------------------------- MS_15_hexadiene_boat_QST2_OPT_FREQ_react ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.159372351,-0.261972478,0.0348897217 H,0,-0.0429875642,0.0767265651,1.0340643882 H,0,1.1559056168,-0.0633279488,-0.3126723047 C,0,-0.9056287351,1.3965278719,-0.7984967441 H,0,-0.1147635785,1.9154907057,-1.3069720297 H,0,-1.1338229327,1.7753764749,0.1804916253 C,0,-1.910726318,0.7954681054,-1.531339212 H,0,-1.7253067839,0.6189037334,-2.5768359813 C,0,-0.5274576182,-1.3587065586,-0.4488391541 H,0,-0.1648359233,-1.8112837106,-1.3556458097 C,0,-2.9034613133,0.0497777721,-0.9255089211 H,0,-3.254906588,0.345875104,0.0454457912 H,0,-3.6316401315,-0.4567904695,-1.5308858623 C,0,-1.8385099022,-1.6086525143,-0.0920850476 H,0,-2.1638158068,-1.3531814465,0.8993036547 H,0,-2.3621059521,-2.4338573762,-0.5373050047 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 estimate D2E/DX2 ! ! R2 R(1,3) 1.0739 estimate D2E/DX2 ! ! R3 R(1,4) 2.1399 estimate D2E/DX2 ! ! R4 R(1,9) 1.3815 estimate D2E/DX2 ! ! R5 R(4,5) 1.0739 estimate D2E/DX2 ! ! R6 R(4,6) 1.0743 estimate D2E/DX2 ! ! R7 R(4,7) 1.3815 estimate D2E/DX2 ! ! R8 R(7,8) 1.0764 estimate D2E/DX2 ! ! R9 R(7,11) 1.3815 estimate D2E/DX2 ! ! R10 R(9,10) 1.0764 estimate D2E/DX2 ! ! R11 R(9,14) 1.3815 estimate D2E/DX2 ! ! R12 R(11,12) 1.0742 estimate D2E/DX2 ! ! R13 R(11,13) 1.0739 estimate D2E/DX2 ! ! R14 R(11,14) 2.1399 estimate D2E/DX2 ! ! R15 R(14,15) 1.0742 estimate D2E/DX2 ! ! R16 R(14,16) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.6765 estimate D2E/DX2 ! ! A2 A(2,1,4) 91.3822 estimate D2E/DX2 ! ! A3 A(2,1,9) 118.8371 estimate D2E/DX2 ! ! A4 A(3,1,4) 101.0938 estimate D2E/DX2 ! ! A5 A(3,1,9) 119.6599 estimate D2E/DX2 ! ! A6 A(4,1,9) 103.384 estimate D2E/DX2 ! ! A7 A(1,4,5) 101.0933 estimate D2E/DX2 ! ! A8 A(1,4,6) 91.3827 estimate D2E/DX2 ! ! A9 A(1,4,7) 103.3838 estimate D2E/DX2 ! ! A10 A(5,4,6) 114.6765 estimate D2E/DX2 ! ! A11 A(5,4,7) 119.6603 estimate D2E/DX2 ! ! A12 A(6,4,7) 118.8368 estimate D2E/DX2 ! ! A13 A(4,7,8) 117.4699 estimate D2E/DX2 ! ! A14 A(4,7,11) 121.6689 estimate D2E/DX2 ! ! A15 A(8,7,11) 117.4633 estimate D2E/DX2 ! ! A16 A(1,9,10) 117.4699 estimate D2E/DX2 ! ! A17 A(1,9,14) 121.6689 estimate D2E/DX2 ! ! A18 A(10,9,14) 117.4633 estimate D2E/DX2 ! ! A19 A(7,11,12) 118.8608 estimate D2E/DX2 ! ! A20 A(7,11,13) 119.6458 estimate D2E/DX2 ! ! A21 A(7,11,14) 103.3852 estimate D2E/DX2 ! ! A22 A(12,11,13) 114.6893 estimate D2E/DX2 ! ! A23 A(12,11,14) 91.3987 estimate D2E/DX2 ! ! A24 A(13,11,14) 101.0357 estimate D2E/DX2 ! ! A25 A(9,14,11) 103.385 estimate D2E/DX2 ! ! A26 A(9,14,15) 118.8605 estimate D2E/DX2 ! ! A27 A(9,14,16) 119.6462 estimate D2E/DX2 ! ! A28 A(11,14,15) 91.3992 estimate D2E/DX2 ! ! A29 A(11,14,16) 101.0352 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.6894 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 115.4843 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0024 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -120.1128 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -0.0022 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -115.4889 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 124.4007 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -124.405 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 120.1084 estimate D2E/DX2 ! ! D9 D(9,1,4,7) -0.0021 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -166.936 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 34.4051 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -17.3942 estimate D2E/DX2 ! ! D13 D(3,1,9,14) -176.0531 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 93.8969 estimate D2E/DX2 ! ! D15 D(4,1,9,14) -64.762 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -93.8949 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 64.764 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 17.3956 estimate D2E/DX2 ! ! D19 D(5,4,7,11) 176.0545 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 166.9377 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -34.4034 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 34.4326 estimate D2E/DX2 ! ! D23 D(4,7,11,13) -175.9755 estimate D2E/DX2 ! ! D24 D(4,7,11,14) -64.7626 estimate D2E/DX2 ! ! D25 D(8,7,11,12) -166.9071 estimate D2E/DX2 ! ! D26 D(8,7,11,13) -17.3152 estimate D2E/DX2 ! ! D27 D(8,7,11,14) 93.8976 estimate D2E/DX2 ! ! D28 D(1,9,14,11) 64.7646 estimate D2E/DX2 ! ! D29 D(1,9,14,15) -34.431 estimate D2E/DX2 ! ! D30 D(1,9,14,16) 175.9768 estimate D2E/DX2 ! ! D31 D(10,9,14,11) -93.8956 estimate D2E/DX2 ! ! D32 D(10,9,14,15) 166.9088 estimate D2E/DX2 ! ! D33 D(10,9,14,16) 17.3166 estimate D2E/DX2 ! ! D34 D(7,11,14,9) -0.0021 estimate D2E/DX2 ! ! D35 D(7,11,14,15) 120.138 estimate D2E/DX2 ! ! D36 D(7,11,14,16) -124.3654 estimate D2E/DX2 ! ! D37 D(12,11,14,9) -120.1424 estimate D2E/DX2 ! ! D38 D(12,11,14,15) -0.0023 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 115.4943 estimate D2E/DX2 ! ! D40 D(13,11,14,9) 124.3611 estimate D2E/DX2 ! ! D41 D(13,11,14,15) -115.4988 estimate D2E/DX2 ! ! D42 D(13,11,14,16) -0.0022 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159372 -0.261972 0.034890 2 1 0 -0.042988 0.076727 1.034064 3 1 0 1.155906 -0.063328 -0.312672 4 6 0 -0.905629 1.396528 -0.798497 5 1 0 -0.114764 1.915491 -1.306972 6 1 0 -1.133823 1.775376 0.180492 7 6 0 -1.910726 0.795468 -1.531339 8 1 0 -1.725307 0.618904 -2.576836 9 6 0 -0.527458 -1.358707 -0.448839 10 1 0 -0.164836 -1.811284 -1.355646 11 6 0 -2.903461 0.049778 -0.925509 12 1 0 -3.254907 0.345875 0.045446 13 1 0 -3.631640 -0.456790 -1.530886 14 6 0 -1.838510 -1.608653 -0.092085 15 1 0 -2.163816 -1.353181 0.899304 16 1 0 -2.362106 -2.433857 -0.537305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074252 0.000000 3 H 1.073936 1.808497 0.000000 4 C 2.139949 2.417500 2.572378 0.000000 5 H 2.572370 2.977693 2.553225 1.073935 0.000000 6 H 2.417508 2.191785 2.977734 1.074252 1.808497 7 C 2.802956 3.253665 3.409826 1.381504 2.128444 8 H 3.339022 4.020293 3.727367 2.106908 2.426426 9 C 1.381504 2.119949 2.128440 2.802961 3.409850 10 H 2.106909 3.047974 2.426417 3.339048 3.727429 11 C 3.224981 3.467415 4.106924 2.412717 3.376867 12 H 3.467981 3.371384 4.444205 2.708361 3.762077 13 H 4.106261 4.443201 4.955749 3.376732 4.248091 14 C 2.412717 2.707880 3.376864 3.224964 4.106926 15 H 2.708349 2.561388 3.762068 3.467919 4.444152 16 H 3.376736 3.761721 4.248091 4.106263 4.955781 6 7 8 9 10 6 H 0.000000 7 C 2.119944 0.000000 8 H 3.047973 1.076392 0.000000 9 C 3.253646 2.779516 3.142317 0.000000 10 H 4.020297 3.142317 3.135632 1.076392 0.000000 11 C 2.707868 1.381524 2.106854 2.802933 3.338957 12 H 2.561388 2.120190 3.048046 3.254058 4.020563 13 H 3.761711 2.128308 2.425951 3.408845 3.726136 14 C 3.467353 2.802938 3.338983 1.381523 2.106853 15 H 3.371268 3.254040 4.020567 2.120186 3.048045 16 H 4.443148 3.408869 3.726198 2.128312 2.425959 11 12 13 14 15 11 C 0.000000 12 H 1.074216 0.000000 13 H 1.073935 1.808597 0.000000 14 C 2.139885 2.417700 2.571430 0.000000 15 H 2.417708 2.192338 2.977221 1.074216 0.000000 16 H 2.571422 2.977181 2.551022 1.073935 1.808597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069995 -1.206371 0.178315 2 1 0 -1.095926 -1.280496 1.249692 3 1 0 -1.276640 -2.124111 -0.339747 4 6 0 1.069954 -1.206396 0.178349 5 1 0 1.276585 -2.124163 -0.339671 6 1 0 1.095858 -1.280478 1.249730 7 6 0 1.389758 -0.000033 -0.414075 8 1 0 1.567816 0.000056 -1.475637 9 6 0 -1.389758 0.000021 -0.414075 10 1 0 -1.567816 0.000147 -1.475637 11 6 0 1.069963 1.206321 0.178419 12 1 0 1.096203 1.280910 1.249721 13 1 0 1.275539 2.123928 -0.340304 14 6 0 -1.069922 1.206346 0.178453 15 1 0 -1.096135 1.280892 1.249759 16 1 0 -1.275483 2.123979 -0.340229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349101 3.7587301 2.3802619 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300036071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Activation Energies\MS_boat_ts_OPT_HF3-21G.chk 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19514531. SCF Done: E(RHF) = -232.877603243 A.U. after 11 cycles Convg = 0.4298D-08 -V/T = 2.0001 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.22623 -11.22620 -11.22616 -11.22613 -11.20750 Alpha occ. eigenvalues -- -11.20746 -1.08915 -1.03570 -0.94295 -0.87557 Alpha occ. eigenvalues -- -0.77611 -0.72491 -0.66037 -0.62311 -0.60960 Alpha occ. eigenvalues -- -0.56135 -0.54111 -0.52396 -0.50573 -0.48234 Alpha occ. eigenvalues -- -0.48043 -0.31044 -0.28754 Alpha virt. eigenvalues -- 0.14208 0.16581 0.23720 0.26148 0.27576 Alpha virt. eigenvalues -- 0.29359 0.31683 0.32717 0.33610 0.35515 Alpha virt. eigenvalues -- 0.37447 0.39323 0.40066 0.42353 0.49604 Alpha virt. eigenvalues -- 0.54043 0.59649 0.67065 0.70477 0.75582 Alpha virt. eigenvalues -- 0.75603 0.76078 0.81227 0.81923 0.85124 Alpha virt. eigenvalues -- 0.85846 0.90323 0.92356 0.97717 0.98841 Alpha virt. eigenvalues -- 1.04222 1.05978 1.10414 1.13589 1.14901 Alpha virt. eigenvalues -- 1.16641 1.17402 1.18135 1.18641 1.20725 Alpha virt. eigenvalues -- 1.22731 1.23644 1.26021 1.31267 1.38308 Alpha virt. eigenvalues -- 1.38397 1.46956 1.48018 1.55424 1.69843 Alpha virt. eigenvalues -- 1.80035 1.82429 1.83244 1.90539 1.95293 Alpha virt. eigenvalues -- 2.02452 2.07496 2.11956 2.16334 2.21443 Alpha virt. eigenvalues -- 2.28467 2.35189 2.37096 2.39713 2.41053 Alpha virt. eigenvalues -- 2.41359 2.50001 2.52099 2.59946 2.60579 Alpha virt. eigenvalues -- 2.65465 2.68025 2.71799 2.86049 2.87427 Alpha virt. eigenvalues -- 2.94109 2.95364 3.14055 3.19689 3.23686 Alpha virt. eigenvalues -- 3.29259 4.56819 4.70017 4.74912 4.83435 Alpha virt. eigenvalues -- 4.85543 4.97791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.153912 0.398831 0.394204 0.111772 -0.011124 -0.019399 2 H 0.398831 0.506513 -0.027916 -0.019399 0.000561 -0.003456 3 H 0.394204 -0.027916 0.495330 -0.011123 -0.000643 0.000561 4 C 0.111772 -0.019399 -0.011123 5.153908 0.394204 0.398831 5 H -0.011124 0.000561 -0.000643 0.394204 0.495329 -0.027916 6 H -0.019399 -0.003456 0.000561 0.398831 -0.027916 0.506515 7 C -0.036503 -0.000684 0.000303 0.542393 -0.034607 -0.041997 8 H 0.000498 -0.000024 -0.000002 -0.044900 -0.003722 0.003560 9 C 0.542392 -0.041996 -0.034608 -0.036504 0.000303 -0.000684 10 H -0.044900 0.003560 -0.003722 0.000498 -0.000002 -0.000024 11 C -0.030344 0.001042 0.000277 -0.059528 0.003897 -0.002168 12 H 0.001038 -0.000171 -0.000012 -0.002168 -0.000068 0.002201 13 H 0.000277 -0.000012 -0.000002 0.003897 -0.000122 -0.000068 14 C -0.059528 -0.002168 0.003897 -0.030344 0.000277 0.001042 15 H -0.002168 0.002201 -0.000068 0.001038 -0.000012 -0.000171 16 H 0.003897 -0.000068 -0.000122 0.000277 -0.000002 -0.000012 7 8 9 10 11 12 1 C -0.036503 0.000498 0.542392 -0.044900 -0.030344 0.001038 2 H -0.000684 -0.000024 -0.041996 0.003560 0.001042 -0.000171 3 H 0.000303 -0.000002 -0.034608 -0.003722 0.000277 -0.000012 4 C 0.542393 -0.044900 -0.036504 0.000498 -0.059528 -0.002168 5 H -0.034607 -0.003722 0.000303 -0.000002 0.003897 -0.000068 6 H -0.041997 0.003560 -0.000684 -0.000024 -0.002168 0.002201 7 C 4.901046 0.405323 -0.071430 -0.000795 0.542382 -0.041944 8 H 0.405323 0.520685 -0.000795 0.000012 -0.044911 0.003557 9 C -0.071430 -0.000795 4.901046 0.405323 -0.036523 -0.000683 10 H -0.000795 0.000012 0.405323 0.520685 0.000504 -0.000024 11 C 0.542382 -0.044911 -0.036523 0.000504 5.154043 0.398818 12 H -0.041944 0.003557 -0.000683 -0.000024 0.398818 0.506376 13 H -0.034635 -0.003725 0.000305 -0.000002 0.394221 -0.027906 14 C -0.036524 0.000504 0.542383 -0.044911 0.111708 -0.019372 15 H -0.000683 -0.000024 -0.041945 0.003557 -0.019372 -0.003453 16 H 0.000305 -0.000002 -0.034634 -0.003725 -0.011146 0.000560 13 14 15 16 1 C 0.000277 -0.059528 -0.002168 0.003897 2 H -0.000012 -0.002168 0.002201 -0.000068 3 H -0.000002 0.003897 -0.000068 -0.000122 4 C 0.003897 -0.030344 0.001038 0.000277 5 H -0.000122 0.000277 -0.000012 -0.000002 6 H -0.000068 0.001042 -0.000171 -0.000012 7 C -0.034635 -0.036524 -0.000683 0.000305 8 H -0.003725 0.000504 -0.000024 -0.000002 9 C 0.000305 0.542383 -0.041945 -0.034634 10 H -0.000002 -0.044911 0.003557 -0.003725 11 C 0.394221 0.111708 -0.019372 -0.011146 12 H -0.027906 -0.019372 -0.003453 0.000560 13 H 0.495352 -0.011145 0.000560 -0.000650 14 C -0.011145 5.154039 0.398818 0.394221 15 H 0.000560 0.398818 0.506378 -0.027905 16 H -0.000650 0.394221 -0.027905 0.495351 Mulliken atomic charges: 1 1 C -0.402856 2 H 0.183188 3 H 0.183646 4 C -0.402854 5 H 0.183647 6 H 0.183186 7 C -0.091949 8 H 0.163966 9 C -0.091949 10 H 0.163966 11 C -0.402900 12 H 0.183250 13 H 0.183653 14 C -0.402897 15 H 0.183248 16 H 0.183654 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036022 4 C -0.036020 7 C 0.072017 9 C 0.072017 11 C -0.035997 14 C -0.035995 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.0032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1106 Tot= 0.1106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2272 YY= -35.5960 ZZ= -35.7921 XY= 0.0001 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6887 YY= 2.9424 ZZ= 2.7463 XY= 0.0001 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0004 ZZZ= 1.3224 XYY= 0.0000 XXY= -0.0087 XXZ= -2.3552 XZZ= 0.0000 YZZ= 0.0051 YYZ= -1.5557 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1760 YYYY= -310.8915 ZZZZ= -92.0374 XXXY= 0.0006 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= -0.0030 ZZZX= 0.0000 ZZZY= 0.0023 XXYY= -117.4322 XXZZ= -76.3352 YYZZ= -68.8513 XXYZ= 0.0055 YYXZ= 0.0000 ZZXY= 0.0003 N-N= 2.288300036071D+02 E-N=-9.995596559634D+02 KE= 2.328445395775D+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 0.000411152 -0.000997803 0.000294260 2 1 0.000532620 -0.000090041 0.000784530 3 1 0.001722936 -0.000603230 0.000397440 4 6 -0.000676378 0.000695668 -0.000556513 5 1 0.000250073 0.001690197 -0.000755364 6 1 -0.000104563 0.000902838 0.000285685 7 6 -0.003987946 0.006009798 -0.001334721 8 1 0.000724435 -0.000921203 -0.001531482 9 6 0.003141173 -0.005091584 0.004244016 10 1 0.000248549 -0.000180290 -0.001903834 11 6 -0.000287611 0.000855115 -0.000618231 12 1 -0.000810978 0.000430220 0.000260128 13 1 -0.001636170 0.000505092 -0.000858946 14 6 0.000754101 -0.000767103 0.000197209 15 1 -0.000178426 -0.000555415 0.000755301 16 1 -0.000102967 -0.001882258 0.000340521 ------------------------------------------------------------------- Cartesian Forces: Max 0.006009798 RMS 0.001694930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006577369 RMS 0.001305881 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00676 0.01524 0.02412 0.02454 0.03765 Eigenvalues --- 0.04413 0.04588 0.05552 0.05666 0.06233 Eigenvalues --- 0.06399 0.06678 0.06694 0.06903 0.07407 Eigenvalues --- 0.07984 0.08083 0.08282 0.08318 0.08324 Eigenvalues --- 0.08817 0.10018 0.11741 0.14991 0.15009 Eigenvalues --- 0.15962 0.19306 0.22146 0.36434 0.36434 Eigenvalues --- 0.36698 0.36698 0.36702 0.36702 0.36737 Eigenvalues --- 0.36737 0.36737 0.36737 0.43670 0.46377 Eigenvalues --- 0.48317 0.48827 RFO step: Lambda=-1.87968664D-03 EMin= 6.75760089D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02765464 RMS(Int)= 0.00011182 Iteration 2 RMS(Cart)= 0.00010036 RMS(Int)= 0.00006472 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00060 0.00000 0.00163 0.00163 2.03167 R2 2.02944 0.00136 0.00000 0.00368 0.00368 2.03312 R3 4.04392 0.00654 0.00000 0.09523 0.09523 4.13915 R4 2.61067 0.00201 0.00000 0.00411 0.00411 2.61478 R5 2.02944 0.00136 0.00000 0.00368 0.00368 2.03312 R6 2.03004 0.00060 0.00000 0.00163 0.00163 2.03167 R7 2.61066 0.00201 0.00000 0.00412 0.00412 2.61478 R8 2.03409 0.00176 0.00000 0.00482 0.00482 2.03890 R9 2.61070 0.00199 0.00000 0.00405 0.00405 2.61475 R10 2.03409 0.00176 0.00000 0.00482 0.00482 2.03890 R11 2.61070 0.00199 0.00000 0.00405 0.00405 2.61475 R12 2.02997 0.00062 0.00000 0.00168 0.00168 2.03165 R13 2.02944 0.00136 0.00000 0.00367 0.00367 2.03311 R14 4.04380 0.00658 0.00000 0.09541 0.09541 4.13921 R15 2.02997 0.00062 0.00000 0.00168 0.00168 2.03165 R16 2.02944 0.00136 0.00000 0.00367 0.00367 2.03311 A1 2.00148 -0.00016 0.00000 -0.00591 -0.00598 1.99550 A2 1.59492 -0.00049 0.00000 -0.00044 -0.00041 1.59451 A3 2.07410 -0.00002 0.00000 -0.00285 -0.00292 2.07118 A4 1.76442 0.00088 0.00000 0.01041 0.01042 1.77484 A5 2.08846 -0.00050 0.00000 -0.00367 -0.00385 2.08460 A6 1.80439 0.00092 0.00000 0.01353 0.01349 1.81788 A7 1.76441 0.00088 0.00000 0.01041 0.01042 1.77483 A8 1.59493 -0.00049 0.00000 -0.00045 -0.00041 1.59451 A9 1.80439 0.00092 0.00000 0.01353 0.01349 1.81788 A10 2.00148 -0.00016 0.00000 -0.00591 -0.00598 1.99550 A11 2.08847 -0.00050 0.00000 -0.00368 -0.00386 2.08461 A12 2.07409 -0.00002 0.00000 -0.00284 -0.00291 2.07118 A13 2.05024 0.00028 0.00000 -0.00327 -0.00340 2.04683 A14 2.12352 -0.00096 0.00000 -0.00320 -0.00334 2.12018 A15 2.05012 0.00028 0.00000 -0.00324 -0.00337 2.04675 A16 2.05024 0.00028 0.00000 -0.00327 -0.00341 2.04683 A17 2.12352 -0.00096 0.00000 -0.00320 -0.00334 2.12018 A18 2.05012 0.00028 0.00000 -0.00324 -0.00337 2.04675 A19 2.07451 -0.00004 0.00000 -0.00318 -0.00325 2.07127 A20 2.08821 -0.00049 0.00000 -0.00343 -0.00362 2.08459 A21 1.80441 0.00092 0.00000 0.01350 0.01346 1.81787 A22 2.00171 -0.00017 0.00000 -0.00606 -0.00613 1.99557 A23 1.59521 -0.00050 0.00000 -0.00055 -0.00052 1.59469 A24 1.76341 0.00092 0.00000 0.01101 0.01101 1.77442 A25 1.80441 0.00092 0.00000 0.01350 0.01346 1.81787 A26 2.07451 -0.00004 0.00000 -0.00318 -0.00325 2.07126 A27 2.08822 -0.00049 0.00000 -0.00343 -0.00362 2.08460 A28 1.59522 -0.00050 0.00000 -0.00055 -0.00052 1.59470 A29 1.76340 0.00092 0.00000 0.01101 0.01101 1.77441 A30 2.00171 -0.00017 0.00000 -0.00606 -0.00613 1.99558 D1 2.01558 -0.00017 0.00000 -0.00491 -0.00496 2.01062 D2 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D3 -2.09636 0.00001 0.00000 0.00086 0.00089 -2.09548 D4 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D5 -2.01566 0.00017 0.00000 0.00493 0.00498 -2.01068 D6 2.17120 0.00018 0.00000 0.00578 0.00586 2.17706 D7 -2.17128 -0.00018 0.00000 -0.00575 -0.00584 -2.17711 D8 2.09629 -0.00001 0.00000 -0.00084 -0.00087 2.09542 D9 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D10 -2.91358 0.00023 0.00000 0.00313 0.00311 -2.91048 D11 0.60048 0.00135 0.00000 0.03309 0.03306 0.63354 D12 -0.30359 -0.00123 0.00000 -0.02420 -0.02416 -0.32774 D13 -3.07271 -0.00011 0.00000 0.00576 0.00579 -3.06691 D14 1.63881 0.00027 0.00000 -0.00346 -0.00346 1.63535 D15 -1.13031 0.00139 0.00000 0.02650 0.02649 -1.10382 D16 -1.63878 -0.00027 0.00000 0.00345 0.00345 -1.63532 D17 1.13034 -0.00139 0.00000 -0.02651 -0.02650 1.10384 D18 0.30361 0.00123 0.00000 0.02419 0.02415 0.32776 D19 3.07273 0.00011 0.00000 -0.00577 -0.00580 3.06693 D20 2.91361 -0.00023 0.00000 -0.00314 -0.00312 2.91050 D21 -0.60045 -0.00135 0.00000 -0.03310 -0.03307 -0.63352 D22 0.60096 0.00134 0.00000 0.03286 0.03282 0.63379 D23 -3.07135 -0.00016 0.00000 0.00495 0.00498 -3.06637 D24 -1.13032 0.00139 0.00000 0.02651 0.02651 -1.10381 D25 -2.91308 0.00022 0.00000 0.00290 0.00287 -2.91021 D26 -0.30221 -0.00128 0.00000 -0.02502 -0.02498 -0.32718 D27 1.63882 0.00027 0.00000 -0.00345 -0.00345 1.63537 D28 1.13036 -0.00139 0.00000 -0.02652 -0.02652 1.10384 D29 -0.60093 -0.00134 0.00000 -0.03287 -0.03283 -0.63377 D30 3.07138 0.00016 0.00000 -0.00495 -0.00499 3.06639 D31 -1.63879 -0.00027 0.00000 0.00344 0.00344 -1.63535 D32 2.91311 -0.00022 0.00000 -0.00290 -0.00288 2.91023 D33 0.30223 0.00128 0.00000 0.02501 0.02497 0.32720 D34 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D35 2.09680 -0.00003 0.00000 -0.00121 -0.00124 2.09556 D36 -2.17059 -0.00021 0.00000 -0.00623 -0.00632 -2.17690 D37 -2.09688 0.00003 0.00000 0.00123 0.00126 -2.09562 D38 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D39 2.01576 -0.00018 0.00000 -0.00501 -0.00507 2.01069 D40 2.17051 0.00021 0.00000 0.00625 0.00634 2.17685 D41 -2.01583 0.00018 0.00000 0.00503 0.00509 -2.01075 D42 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.006577 0.000450 NO RMS Force 0.001306 0.000300 NO Maximum Displacement 0.070028 0.001800 NO RMS Displacement 0.027640 0.001200 NO Predicted change in Energy=-9.672463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172975 -0.281643 0.043057 2 1 0 -0.026243 0.059919 1.042815 3 1 0 1.175113 -0.091303 -0.299014 4 6 0 -0.917100 1.415910 -0.809964 5 1 0 -0.131939 1.944171 -1.321809 6 1 0 -1.141719 1.796972 0.169938 7 6 0 -1.933822 0.830894 -1.543863 8 1 0 -1.749193 0.655961 -2.592396 9 6 0 -0.506928 -1.391212 -0.427225 10 1 0 -0.142262 -1.846554 -1.334855 11 6 0 -2.916163 0.068295 -0.937247 12 1 0 -3.270808 0.361928 0.034275 13 1 0 -3.650995 -0.428733 -1.545932 14 6 0 -1.826084 -1.629269 -0.084169 15 1 0 -2.155132 -1.375442 0.907369 16 1 0 -2.344391 -2.463520 -0.523369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075114 0.000000 3 H 1.075883 1.807383 0.000000 4 C 2.190341 2.462748 2.628710 0.000000 5 H 2.628704 3.025397 2.626338 1.075882 0.000000 6 H 2.462755 2.241329 3.025428 1.075114 1.807383 7 C 2.862629 3.305172 3.473553 1.383681 2.129665 8 H 3.394030 4.066765 3.790721 2.108782 2.426805 9 C 1.383682 2.120816 2.129663 2.862632 3.473568 10 H 2.108783 3.049823 2.426799 3.394048 3.790762 11 C 3.259790 3.503193 4.143834 2.414233 3.379157 12 H 3.503414 3.411095 4.481375 2.713588 3.767620 13 H 4.143582 4.480985 4.995997 3.379133 4.250254 14 C 2.414233 2.713463 3.379154 3.259777 4.143834 15 H 2.713580 2.571143 3.767613 3.503370 4.481337 16 H 3.379136 3.767558 4.250254 4.143582 4.996017 6 7 8 9 10 6 H 0.000000 7 C 2.120812 0.000000 8 H 3.049822 1.078940 0.000000 9 C 3.305159 2.867169 3.228328 0.000000 10 H 4.066768 3.228328 3.228965 1.078940 0.000000 11 C 2.713454 1.383667 2.108717 2.862638 3.394005 12 H 2.571143 2.120844 3.049782 3.305377 4.066905 13 H 3.767551 2.129636 2.426623 3.473188 3.790248 14 C 3.503149 2.862641 3.394022 1.383666 2.108717 15 H 3.411015 3.305365 4.066908 2.120841 3.049781 16 H 4.480947 3.473202 3.790289 2.129639 2.426629 11 12 13 14 15 11 C 0.000000 12 H 1.075104 0.000000 13 H 1.075878 1.807413 0.000000 14 C 2.190375 2.462950 2.628372 0.000000 15 H 2.462957 2.241759 3.025319 1.075104 0.000000 16 H 2.628365 3.025288 2.625492 1.075878 1.807414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095183 -1.207122 0.176182 2 1 0 -1.120685 -1.285540 1.248129 3 1 0 -1.313185 -2.125129 -0.340791 4 6 0 1.095158 -1.207135 0.176206 5 1 0 1.313153 -2.125161 -0.340737 6 1 0 1.120644 -1.285523 1.248156 7 6 0 1.433584 -0.000012 -0.409365 8 1 0 1.614483 0.000043 -1.473032 9 6 0 -1.433584 0.000021 -0.409365 10 1 0 -1.614483 0.000101 -1.473032 11 6 0 1.095199 1.207097 0.176227 12 1 0 1.120900 1.285620 1.248151 13 1 0 1.312762 2.125093 -0.340942 14 6 0 -1.095175 1.207111 0.176250 15 1 0 -1.120859 1.285603 1.248178 16 1 0 -1.312730 2.125125 -0.340889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349947 3.5895400 2.3079423 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7749484010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19514531. SCF Done: E(RHF) = -232.878138159 A.U. after 10 cycles Convg = 0.7207D-08 -V/T = 2.0006 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 0.001811795 -0.000876672 0.001318597 2 1 -0.000617643 0.001228529 -0.000311226 3 1 0.000060794 0.000075864 0.000054045 4 6 -0.000273049 0.002370135 -0.000312778 5 1 0.000068193 0.000064148 0.000059639 6 1 0.000756890 -0.000911512 0.000764180 7 6 0.003136761 -0.004724016 0.000639620 8 1 -0.000180829 0.000287194 -0.000070546 9 6 -0.002308816 0.003756943 -0.003622077 10 1 0.000157562 -0.000239934 0.000194314 11 6 -0.002052397 0.001151387 -0.000441167 12 1 0.000499859 -0.001095303 0.000758876 13 1 -0.000106020 -0.000021938 0.000049396 14 6 0.000023333 -0.002081264 0.001183441 15 1 -0.000887041 0.001064024 -0.000326390 16 1 -0.000089395 -0.000047585 0.000062076 ------------------------------------------------------------------- Cartesian Forces: Max 0.004724016 RMS 0.001417849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001912729 RMS 0.000673515 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.35D-04 DEPred=-9.67D-04 R= 5.53D-01 SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.1845D-01 Trust test= 5.53D-01 RLast= 1.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00658 0.01505 0.02422 0.02474 0.04220 Eigenvalues --- 0.04439 0.04510 0.05498 0.05683 0.06257 Eigenvalues --- 0.06422 0.06705 0.06972 0.07357 0.07505 Eigenvalues --- 0.07969 0.08087 0.08364 0.08372 0.08866 Eigenvalues --- 0.09173 0.10138 0.11662 0.14841 0.14864 Eigenvalues --- 0.16128 0.19354 0.23341 0.36251 0.36434 Eigenvalues --- 0.36598 0.36698 0.36700 0.36702 0.36727 Eigenvalues --- 0.36737 0.36737 0.36737 0.43932 0.46504 Eigenvalues --- 0.48204 0.48262 RFO step: Lambda=-1.38791761D-04 EMin= 6.57995117D-03 Quartic linear search produced a step of -0.29895. Iteration 1 RMS(Cart)= 0.00714003 RMS(Int)= 0.00003103 Iteration 2 RMS(Cart)= 0.00004154 RMS(Int)= 0.00001673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03167 0.00022 -0.00049 0.00102 0.00053 2.03220 R2 2.03312 0.00005 -0.00110 0.00147 0.00037 2.03349 R3 4.13915 -0.00186 -0.02847 0.01462 -0.01384 4.12530 R4 2.61478 0.00086 -0.00123 0.00277 0.00154 2.61632 R5 2.03312 0.00005 -0.00110 0.00147 0.00037 2.03349 R6 2.03167 0.00022 -0.00049 0.00102 0.00053 2.03220 R7 2.61478 0.00086 -0.00123 0.00277 0.00154 2.61632 R8 2.03890 -0.00001 -0.00144 0.00177 0.00033 2.03923 R9 2.61475 0.00087 -0.00121 0.00275 0.00154 2.61629 R10 2.03890 -0.00001 -0.00144 0.00177 0.00033 2.03923 R11 2.61475 0.00087 -0.00121 0.00275 0.00154 2.61629 R12 2.03165 0.00022 -0.00050 0.00105 0.00054 2.03220 R13 2.03311 0.00005 -0.00110 0.00147 0.00037 2.03348 R14 4.13921 -0.00185 -0.02852 0.01476 -0.01376 4.12545 R15 2.03165 0.00022 -0.00050 0.00105 0.00054 2.03220 R16 2.03311 0.00005 -0.00110 0.00147 0.00037 2.03348 A1 1.99550 -0.00007 0.00179 -0.00094 0.00085 1.99635 A2 1.59451 -0.00046 0.00012 -0.00627 -0.00615 1.58836 A3 2.07118 0.00051 0.00087 0.00301 0.00385 2.07504 A4 1.77484 0.00022 -0.00311 0.00439 0.00127 1.77611 A5 2.08460 0.00015 0.00115 0.00076 0.00195 2.08655 A6 1.81788 -0.00084 -0.00403 -0.00356 -0.00757 1.81031 A7 1.77483 0.00022 -0.00311 0.00439 0.00127 1.77610 A8 1.59451 -0.00046 0.00012 -0.00627 -0.00615 1.58837 A9 1.81788 -0.00084 -0.00403 -0.00356 -0.00757 1.81031 A10 1.99550 -0.00007 0.00179 -0.00094 0.00085 1.99635 A11 2.08461 0.00015 0.00115 0.00076 0.00195 2.08656 A12 2.07118 0.00051 0.00087 0.00301 0.00385 2.07503 A13 2.04683 -0.00074 0.00102 -0.00034 0.00066 2.04749 A14 2.12018 0.00191 0.00100 0.00407 0.00507 2.12525 A15 2.04675 -0.00073 0.00101 -0.00028 0.00071 2.04746 A16 2.04683 -0.00074 0.00102 -0.00034 0.00066 2.04749 A17 2.12018 0.00191 0.00100 0.00407 0.00507 2.12525 A18 2.04675 -0.00073 0.00101 -0.00028 0.00071 2.04746 A19 2.07127 0.00051 0.00097 0.00286 0.00380 2.07507 A20 2.08459 0.00015 0.00108 0.00087 0.00199 2.08658 A21 1.81787 -0.00084 -0.00402 -0.00359 -0.00758 1.81029 A22 1.99557 -0.00008 0.00183 -0.00103 0.00081 1.99638 A23 1.59469 -0.00047 0.00015 -0.00640 -0.00624 1.58845 A24 1.77442 0.00024 -0.00329 0.00476 0.00146 1.77588 A25 1.81787 -0.00084 -0.00402 -0.00359 -0.00758 1.81029 A26 2.07126 0.00051 0.00097 0.00286 0.00380 2.07506 A27 2.08460 0.00015 0.00108 0.00087 0.00199 2.08659 A28 1.59470 -0.00047 0.00015 -0.00640 -0.00624 1.58846 A29 1.77441 0.00024 -0.00329 0.00476 0.00147 1.77588 A30 1.99558 -0.00008 0.00183 -0.00103 0.00081 1.99638 D1 2.01062 -0.00016 0.00148 -0.00192 -0.00044 2.01019 D2 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D3 -2.09548 -0.00025 -0.00027 -0.00061 -0.00091 -2.09639 D4 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D5 -2.01068 0.00016 -0.00149 0.00194 0.00045 -2.01023 D6 2.17706 -0.00009 -0.00175 0.00132 -0.00047 2.17659 D7 -2.17711 0.00009 0.00174 -0.00130 0.00048 -2.17663 D8 2.09542 0.00025 0.00026 0.00063 0.00092 2.09634 D9 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D10 -2.91048 -0.00051 -0.00093 -0.00432 -0.00525 -2.91573 D11 0.63354 -0.00153 -0.00988 -0.01375 -0.02364 0.60990 D12 -0.32774 0.00061 0.00722 0.00088 0.00810 -0.31965 D13 -3.06691 -0.00041 -0.00173 -0.00855 -0.01029 -3.07720 D14 1.63535 0.00036 0.00103 0.00422 0.00527 1.64062 D15 -1.10382 -0.00066 -0.00792 -0.00520 -0.01312 -1.11694 D16 -1.63532 -0.00036 -0.00103 -0.00423 -0.00527 -1.64060 D17 1.10384 0.00066 0.00792 0.00519 0.01312 1.11696 D18 0.32776 -0.00061 -0.00722 -0.00089 -0.00810 0.31966 D19 3.06693 0.00041 0.00174 0.00854 0.01029 3.07721 D20 2.91050 0.00051 0.00093 0.00432 0.00525 2.91575 D21 -0.63352 0.00153 0.00989 0.01375 0.02364 -0.60988 D22 0.63379 -0.00154 -0.00981 -0.01396 -0.02378 0.61001 D23 -3.06637 -0.00043 -0.00149 -0.00904 -0.01053 -3.07690 D24 -1.10381 -0.00066 -0.00792 -0.00519 -0.01311 -1.11693 D25 -2.91021 -0.00052 -0.00086 -0.00455 -0.00540 -2.91561 D26 -0.32718 0.00059 0.00747 0.00038 0.00784 -0.31934 D27 1.63537 0.00036 0.00103 0.00422 0.00526 1.64063 D28 1.10384 0.00066 0.00793 0.00518 0.01311 1.11695 D29 -0.63377 0.00154 0.00982 0.01395 0.02377 -0.60999 D30 3.06639 0.00043 0.00149 0.00903 0.01053 3.07692 D31 -1.63535 -0.00036 -0.00103 -0.00423 -0.00527 -1.64062 D32 2.91023 0.00052 0.00086 0.00454 0.00540 2.91563 D33 0.32720 -0.00059 -0.00746 -0.00039 -0.00785 0.31935 D34 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D35 2.09556 0.00025 0.00037 0.00043 0.00084 2.09640 D36 -2.17690 0.00008 0.00189 -0.00157 0.00035 -2.17655 D37 -2.09562 -0.00025 -0.00038 -0.00041 -0.00082 -2.09644 D38 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D39 2.01069 -0.00016 0.00151 -0.00199 -0.00048 2.01021 D40 2.17685 -0.00008 -0.00190 0.00159 -0.00034 2.17651 D41 -2.01075 0.00016 -0.00152 0.00201 0.00049 -2.01025 D42 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.001913 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.021202 0.001800 NO RMS Displacement 0.007150 0.001200 NO Predicted change in Energy=-1.725255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173037 -0.277336 0.042143 2 1 0 -0.029605 0.069448 1.039715 3 1 0 1.175884 -0.087814 -0.298913 4 6 0 -0.913390 1.414538 -0.808030 5 1 0 -0.128895 1.944117 -1.319943 6 1 0 -1.134856 1.790595 0.174826 7 6 0 -1.926470 0.819674 -1.540586 8 1 0 -1.742589 0.645984 -2.589637 9 6 0 -0.513141 -1.381303 -0.434565 10 1 0 -0.147689 -1.837782 -1.341516 11 6 0 -2.916465 0.064224 -0.935612 12 1 0 -3.267812 0.352836 0.038927 13 1 0 -3.652405 -0.431504 -1.544363 14 6 0 -1.830010 -1.627698 -0.085376 15 1 0 -2.162440 -1.368503 0.903955 16 1 0 -2.347845 -2.463103 -0.523415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075394 0.000000 3 H 1.076076 1.808276 0.000000 4 C 2.183015 2.450408 2.623228 0.000000 5 H 2.623222 3.015331 2.621773 1.076076 0.000000 6 H 2.450414 2.220801 3.015355 1.075394 1.808276 7 C 2.848929 3.289208 3.462642 1.384498 2.131744 8 H 3.383550 4.054491 3.781978 2.110064 2.429255 9 C 1.384498 2.124144 2.131742 2.848931 3.462652 10 H 2.110064 3.053151 2.429250 3.383562 3.782008 11 C 3.258480 3.497985 4.144372 2.419077 3.384118 12 H 3.498081 3.401157 4.478253 2.718061 3.772467 13 H 4.144247 4.478068 4.998165 3.384120 4.255475 14 C 2.419077 2.718013 3.384116 3.258470 4.144371 15 H 2.718054 2.575873 3.772462 3.498048 4.478223 16 H 3.384122 3.772457 4.255475 4.144246 4.998178 6 7 8 9 10 6 H 0.000000 7 C 2.124142 0.000000 8 H 3.053151 1.079115 0.000000 9 C 3.289198 2.839909 3.204024 0.000000 10 H 4.054493 3.204024 3.204779 1.079115 0.000000 11 C 2.718006 1.384481 2.110030 2.848958 3.383565 12 H 2.575872 2.124147 3.053128 3.289323 4.054578 13 H 3.772451 2.131740 2.429193 3.462478 3.781773 14 C 3.497952 2.848960 3.383577 1.384480 2.110030 15 H 3.401096 3.289314 4.054580 2.124144 3.053128 16 H 4.478038 3.462488 3.781802 2.131742 2.429198 11 12 13 14 15 11 C 0.000000 12 H 1.075392 0.000000 13 H 1.076073 1.808289 0.000000 14 C 2.183092 2.450560 2.623099 0.000000 15 H 2.450565 2.221065 3.015332 1.075393 0.000000 16 H 2.623094 3.015308 2.621375 1.076073 1.808290 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091520 -1.209537 0.176901 2 1 0 -1.110419 -1.287928 1.249267 3 1 0 -1.310904 -2.127724 -0.339571 4 6 0 1.091496 -1.209552 0.176919 5 1 0 1.310869 -2.127754 -0.339531 6 1 0 1.110382 -1.287919 1.249287 7 6 0 1.419955 -0.000012 -0.411266 8 1 0 1.602389 0.000004 -1.474847 9 6 0 -1.419955 0.000019 -0.411266 10 1 0 -1.602389 0.000054 -1.474847 11 6 0 1.091558 1.209525 0.176920 12 1 0 1.110551 1.287953 1.249281 13 1 0 1.310705 2.127721 -0.339630 14 6 0 -1.091534 1.209540 0.176938 15 1 0 -1.110514 1.287945 1.249301 16 1 0 -1.310670 2.127751 -0.339590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5180381 3.6267073 2.3202397 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0332256275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19514531. SCF Done: E(RHF) = -232.878336670 A.U. after 9 cycles Convg = 0.8742D-08 -V/T = 2.0006 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 0.000352034 -0.001529865 0.000409394 2 1 -0.000206417 0.000225256 -0.000321446 3 1 -0.000169456 -0.000149023 0.000024821 4 6 -0.001161126 0.000826684 -0.000774737 5 1 -0.000210159 -0.000085783 -0.000007178 6 1 0.000194395 -0.000398530 -0.000007973 7 6 0.000572153 -0.000950497 0.000904338 8 1 -0.000055202 0.000065914 0.000226152 9 6 -0.000794841 0.001178744 -0.000165561 10 1 -0.000064760 0.000080617 0.000218730 11 6 -0.000263279 0.001439077 -0.000726324 12 1 0.000301790 -0.000336842 0.000003627 13 1 0.000151141 0.000172570 0.000013994 14 6 0.001258715 -0.000931237 0.000464822 15 1 -0.000109111 0.000302674 -0.000317866 16 1 0.000204125 0.000090242 0.000055207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529865 RMS 0.000574182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001027088 RMS 0.000268132 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.99D-04 DEPred=-1.73D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 6.90D-02 DXNew= 8.4853D-01 2.0711D-01 Trust test= 1.15D+00 RLast= 6.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00664 0.01515 0.02414 0.02461 0.03081 Eigenvalues --- 0.04395 0.04539 0.05499 0.05628 0.06252 Eigenvalues --- 0.06444 0.06697 0.06916 0.07384 0.07528 Eigenvalues --- 0.07947 0.08080 0.08333 0.08353 0.08867 Eigenvalues --- 0.09225 0.10081 0.11184 0.14940 0.14960 Eigenvalues --- 0.16022 0.19334 0.22805 0.36434 0.36454 Eigenvalues --- 0.36698 0.36700 0.36702 0.36718 0.36737 Eigenvalues --- 0.36737 0.36737 0.36965 0.43858 0.46469 Eigenvalues --- 0.48296 0.54520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.43729185D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11942 -0.11942 Iteration 1 RMS(Cart)= 0.00246109 RMS(Int)= 0.00001005 Iteration 2 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000698 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03220 -0.00019 0.00006 -0.00050 -0.00044 2.03176 R2 2.03349 -0.00019 0.00004 -0.00042 -0.00038 2.03311 R3 4.12530 0.00047 -0.00165 0.01217 0.01052 4.13582 R4 2.61632 -0.00102 0.00018 -0.00221 -0.00203 2.61429 R5 2.03349 -0.00019 0.00004 -0.00042 -0.00038 2.03311 R6 2.03220 -0.00019 0.00006 -0.00050 -0.00044 2.03176 R7 2.61632 -0.00102 0.00018 -0.00221 -0.00203 2.61429 R8 2.03923 -0.00024 0.00004 -0.00053 -0.00049 2.03874 R9 2.61629 -0.00103 0.00018 -0.00223 -0.00205 2.61424 R10 2.03923 -0.00024 0.00004 -0.00053 -0.00049 2.03874 R11 2.61629 -0.00103 0.00018 -0.00223 -0.00205 2.61424 R12 2.03220 -0.00019 0.00007 -0.00049 -0.00043 2.03177 R13 2.03348 -0.00019 0.00004 -0.00042 -0.00037 2.03311 R14 4.12545 0.00048 -0.00164 0.01235 0.01070 4.13615 R15 2.03220 -0.00019 0.00007 -0.00049 -0.00043 2.03177 R16 2.03348 -0.00019 0.00004 -0.00042 -0.00037 2.03311 A1 1.99635 0.00006 0.00010 0.00110 0.00120 1.99755 A2 1.58836 -0.00024 -0.00073 -0.00380 -0.00453 1.58383 A3 2.07504 0.00011 0.00046 0.00116 0.00161 2.07664 A4 1.77611 0.00013 0.00015 0.00167 0.00182 1.77793 A5 2.08655 -0.00006 0.00023 -0.00021 0.00001 2.08657 A6 1.81031 -0.00008 -0.00090 -0.00175 -0.00265 1.80766 A7 1.77610 0.00013 0.00015 0.00167 0.00183 1.77793 A8 1.58837 -0.00024 -0.00073 -0.00380 -0.00453 1.58384 A9 1.81031 -0.00008 -0.00090 -0.00175 -0.00265 1.80766 A10 1.99635 0.00006 0.00010 0.00110 0.00120 1.99755 A11 2.08656 -0.00006 0.00023 -0.00022 0.00001 2.08657 A12 2.07503 0.00011 0.00046 0.00117 0.00161 2.07664 A13 2.04749 -0.00010 0.00008 0.00018 0.00025 2.04773 A14 2.12525 0.00027 0.00061 0.00134 0.00193 2.12718 A15 2.04746 -0.00010 0.00008 0.00023 0.00029 2.04775 A16 2.04749 -0.00010 0.00008 0.00018 0.00025 2.04773 A17 2.12525 0.00027 0.00061 0.00134 0.00193 2.12718 A18 2.04746 -0.00010 0.00008 0.00022 0.00029 2.04775 A19 2.07507 0.00011 0.00045 0.00115 0.00159 2.07665 A20 2.08658 -0.00007 0.00024 -0.00020 0.00003 2.08662 A21 1.81029 -0.00009 -0.00091 -0.00179 -0.00269 1.80760 A22 1.99638 0.00006 0.00010 0.00108 0.00118 1.99756 A23 1.58845 -0.00024 -0.00075 -0.00392 -0.00466 1.58379 A24 1.77588 0.00013 0.00017 0.00185 0.00202 1.77790 A25 1.81029 -0.00009 -0.00091 -0.00179 -0.00269 1.80760 A26 2.07506 0.00011 0.00045 0.00115 0.00159 2.07665 A27 2.08659 -0.00007 0.00024 -0.00020 0.00003 2.08662 A28 1.58846 -0.00024 -0.00075 -0.00392 -0.00466 1.58379 A29 1.77588 0.00013 0.00018 0.00185 0.00202 1.77790 A30 1.99638 0.00006 0.00010 0.00108 0.00118 1.99756 D1 2.01019 0.00002 -0.00005 0.00043 0.00037 2.01056 D2 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D3 -2.09639 -0.00003 -0.00011 0.00019 0.00007 -2.09632 D4 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D5 -2.01023 -0.00002 0.00005 -0.00041 -0.00035 -2.01058 D6 2.17659 -0.00005 -0.00006 -0.00023 -0.00029 2.17630 D7 -2.17663 0.00005 0.00006 0.00025 0.00031 -2.17632 D8 2.09634 0.00003 0.00011 -0.00017 -0.00005 2.09630 D9 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D10 -2.91573 -0.00016 -0.00063 -0.00302 -0.00365 -2.91938 D11 0.60990 -0.00032 -0.00282 -0.00817 -0.01100 0.59890 D12 -0.31965 0.00007 0.00097 0.00142 0.00239 -0.31725 D13 -3.07720 -0.00009 -0.00123 -0.00373 -0.00496 -3.08216 D14 1.64062 0.00014 0.00063 0.00216 0.00279 1.64341 D15 -1.11694 -0.00003 -0.00157 -0.00299 -0.00456 -1.12150 D16 -1.64060 -0.00014 -0.00063 -0.00217 -0.00280 -1.64340 D17 1.11696 0.00003 0.00157 0.00298 0.00455 1.12151 D18 0.31966 -0.00007 -0.00097 -0.00143 -0.00240 0.31726 D19 3.07721 0.00009 0.00123 0.00372 0.00495 3.08216 D20 2.91575 0.00016 0.00063 0.00301 0.00364 2.91938 D21 -0.60988 0.00032 0.00282 0.00816 0.01099 -0.59889 D22 0.61001 -0.00033 -0.00284 -0.00832 -0.01116 0.59885 D23 -3.07690 -0.00010 -0.00126 -0.00391 -0.00517 -3.08208 D24 -1.11693 -0.00003 -0.00157 -0.00297 -0.00454 -1.12147 D25 -2.91561 -0.00017 -0.00065 -0.00317 -0.00382 -2.91944 D26 -0.31934 0.00007 0.00094 0.00123 0.00217 -0.31717 D27 1.64063 0.00014 0.00063 0.00217 0.00280 1.64343 D28 1.11695 0.00003 0.00157 0.00297 0.00453 1.12148 D29 -0.60999 0.00033 0.00284 0.00831 0.01115 -0.59884 D30 3.07692 0.00010 0.00126 0.00391 0.00517 3.08208 D31 -1.64062 -0.00014 -0.00063 -0.00218 -0.00281 -1.64343 D32 2.91563 0.00017 0.00064 0.00317 0.00381 2.91944 D33 0.31935 -0.00007 -0.00094 -0.00123 -0.00217 0.31718 D34 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D35 2.09640 0.00003 0.00010 -0.00023 -0.00011 2.09629 D36 -2.17655 0.00005 0.00004 0.00017 0.00022 -2.17634 D37 -2.09644 -0.00003 -0.00010 0.00024 0.00013 -2.09631 D38 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D39 2.01021 0.00002 -0.00006 0.00041 0.00034 2.01055 D40 2.17651 -0.00005 -0.00004 -0.00015 -0.00020 2.17632 D41 -2.01025 -0.00002 0.00006 -0.00039 -0.00032 -2.01057 D42 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.008234 0.001800 NO RMS Displacement 0.002464 0.001200 NO Predicted change in Energy=-2.457686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174177 -0.279672 0.043185 2 1 0 -0.031139 0.070663 1.038717 3 1 0 1.177443 -0.091844 -0.296946 4 6 0 -0.915016 1.416516 -0.809165 5 1 0 -0.131976 1.947309 -1.321627 6 1 0 -1.134296 1.788576 0.175448 7 6 0 -1.925895 0.818795 -1.540410 8 1 0 -1.742791 0.646333 -2.589535 9 6 0 -0.513595 -1.380574 -0.435196 10 1 0 -0.147552 -1.837941 -1.341155 11 6 0 -2.917626 0.066557 -0.936757 12 1 0 -3.266131 0.351455 0.039643 13 1 0 -3.654234 -0.427147 -1.545996 14 6 0 -1.828351 -1.629759 -0.084324 15 1 0 -2.162940 -1.366513 0.902961 16 1 0 -2.344768 -2.466379 -0.521234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075162 0.000000 3 H 1.075877 1.808611 0.000000 4 C 2.188583 2.450964 2.629811 0.000000 5 H 2.629807 3.017150 2.631102 1.075877 0.000000 6 H 2.450967 2.216622 3.017163 1.075162 1.808611 7 C 2.850386 3.286594 3.464992 1.383425 2.130623 8 H 3.385774 4.052822 3.785319 2.109054 2.427932 9 C 1.383425 2.123976 2.130622 2.850387 3.464996 10 H 2.109054 3.052886 2.427929 3.385780 3.785332 11 C 3.261810 3.497760 4.147775 2.418494 3.383075 12 H 3.497721 3.397377 4.478299 2.717089 3.771304 13 H 4.147768 4.478323 5.001766 3.383095 4.253785 14 C 2.418494 2.717099 3.383074 3.261804 4.147773 15 H 2.717085 2.574584 3.771302 3.497705 4.478284 16 H 3.383095 3.771327 4.253785 4.147766 5.001771 6 7 8 9 10 6 H 0.000000 7 C 2.123975 0.000000 8 H 3.052886 1.078857 0.000000 9 C 3.286589 2.837836 3.203194 0.000000 10 H 4.052822 3.203194 3.205443 1.078857 0.000000 11 C 2.717096 1.383397 2.109040 2.850459 3.385847 12 H 2.574583 2.123960 3.052883 3.286617 4.052850 13 H 3.771324 2.130625 2.427951 3.465042 3.785383 14 C 3.497743 2.850459 3.385853 1.383397 2.109040 15 H 3.397347 3.286613 4.052851 2.123959 3.052882 16 H 4.478308 3.465046 3.785396 2.130626 2.427954 11 12 13 14 15 11 C 0.000000 12 H 1.075165 0.000000 13 H 1.075876 1.808617 0.000000 14 C 2.188756 2.451080 2.629945 0.000000 15 H 2.451083 2.216702 3.017244 1.075165 0.000000 16 H 2.629941 3.017231 2.631218 1.075876 1.808617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094299 -1.209243 0.176941 2 1 0 -1.108321 -1.287300 1.249175 3 1 0 -1.315562 -2.126878 -0.339294 4 6 0 1.094284 -1.209252 0.176950 5 1 0 1.315539 -2.126895 -0.339275 6 1 0 1.108301 -1.287298 1.249185 7 6 0 1.418918 -0.000006 -0.411438 8 1 0 1.602721 -0.000021 -1.474522 9 6 0 -1.418918 0.000012 -0.411437 10 1 0 -1.602721 0.000006 -1.474522 11 6 0 1.094385 1.209241 0.176940 12 1 0 1.108361 1.287285 1.249178 13 1 0 1.315620 2.126890 -0.339282 14 6 0 -1.094371 1.209251 0.176949 15 1 0 -1.108340 1.287284 1.249188 16 1 0 -1.315598 2.126907 -0.339263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5202632 3.6200114 2.3180827 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0119935798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19514531. SCF Done: E(RHF) = -232.878372387 A.U. after 9 cycles Convg = 0.6508D-08 -V/T = 2.0006 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 0.000455969 -0.000768426 0.000328420 2 1 -0.000090050 0.000042105 -0.000135022 3 1 -0.000093348 0.000032536 -0.000032290 4 6 -0.000489857 0.000704704 -0.000411809 5 1 -0.000009560 -0.000098023 0.000033217 6 1 0.000039494 -0.000159427 -0.000033747 7 6 0.000163410 -0.000305998 0.000357973 8 1 -0.000036718 0.000049076 0.000045508 9 6 -0.000292193 0.000403852 0.000001324 10 1 0.000001626 -0.000010772 0.000075558 11 6 -0.000439776 0.000782683 -0.000424537 12 1 0.000140282 -0.000101221 -0.000026791 13 1 0.000093268 -0.000031489 0.000037958 14 6 0.000546285 -0.000753102 0.000347187 15 1 0.000002996 0.000112376 -0.000134197 16 1 0.000008171 0.000101125 -0.000028752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782683 RMS 0.000304643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000553674 RMS 0.000109727 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.57D-05 DEPred=-2.46D-05 R= 1.45D+00 SS= 1.41D+00 RLast= 3.43D-02 DXNew= 8.4853D-01 1.0303D-01 Trust test= 1.45D+00 RLast= 3.43D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00664 0.01519 0.01590 0.02430 0.02455 Eigenvalues --- 0.04373 0.04548 0.05492 0.05590 0.06252 Eigenvalues --- 0.06463 0.06694 0.06893 0.07231 0.07422 Eigenvalues --- 0.07934 0.08077 0.08322 0.08351 0.08878 Eigenvalues --- 0.09214 0.10063 0.12444 0.14979 0.14996 Eigenvalues --- 0.15979 0.19322 0.22841 0.36434 0.36497 Eigenvalues --- 0.36698 0.36700 0.36702 0.36728 0.36737 Eigenvalues --- 0.36737 0.36737 0.37134 0.43862 0.46466 Eigenvalues --- 0.48308 0.56686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.11352949D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93166 -1.00040 0.06874 Iteration 1 RMS(Cart)= 0.00334054 RMS(Int)= 0.00001141 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000743 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03176 -0.00009 -0.00044 -0.00003 -0.00047 2.03129 R2 2.03311 -0.00007 -0.00038 0.00010 -0.00028 2.03283 R3 4.13582 0.00053 0.01075 0.00907 0.01982 4.15565 R4 2.61429 -0.00024 -0.00199 0.00084 -0.00115 2.61314 R5 2.03311 -0.00007 -0.00038 0.00010 -0.00028 2.03283 R6 2.03176 -0.00009 -0.00044 -0.00003 -0.00047 2.03129 R7 2.61429 -0.00024 -0.00199 0.00084 -0.00115 2.61314 R8 2.03874 -0.00006 -0.00048 0.00026 -0.00021 2.03853 R9 2.61424 -0.00026 -0.00201 0.00077 -0.00125 2.61300 R10 2.03874 -0.00006 -0.00048 0.00026 -0.00021 2.03853 R11 2.61424 -0.00026 -0.00201 0.00077 -0.00125 2.61300 R12 2.03177 -0.00010 -0.00044 -0.00004 -0.00048 2.03129 R13 2.03311 -0.00007 -0.00037 0.00009 -0.00028 2.03283 R14 4.13615 0.00055 0.01092 0.00957 0.02048 4.15663 R15 2.03177 -0.00010 -0.00044 -0.00004 -0.00048 2.03129 R16 2.03311 -0.00007 -0.00037 0.00010 -0.00028 2.03283 A1 1.99755 0.00003 0.00106 0.00045 0.00150 1.99905 A2 1.58383 -0.00007 -0.00380 -0.00110 -0.00490 1.57894 A3 2.07664 0.00001 0.00123 0.00010 0.00130 2.07795 A4 1.77793 -0.00002 0.00161 -0.00118 0.00044 1.77837 A5 2.08657 0.00003 -0.00012 0.00111 0.00098 2.08755 A6 1.80766 -0.00003 -0.00195 -0.00099 -0.00293 1.80473 A7 1.77793 -0.00002 0.00161 -0.00117 0.00044 1.77837 A8 1.58384 -0.00007 -0.00380 -0.00110 -0.00490 1.57894 A9 1.80766 -0.00003 -0.00195 -0.00099 -0.00293 1.80473 A10 1.99755 0.00003 0.00106 0.00045 0.00150 1.99905 A11 2.08657 0.00003 -0.00012 0.00111 0.00098 2.08755 A12 2.07664 0.00001 0.00123 0.00010 0.00131 2.07795 A13 2.04773 -0.00005 0.00018 -0.00010 0.00007 2.04780 A14 2.12718 0.00011 0.00145 0.00125 0.00270 2.12988 A15 2.04775 -0.00005 0.00022 -0.00013 0.00008 2.04783 A16 2.04773 -0.00005 0.00018 -0.00010 0.00007 2.04780 A17 2.12718 0.00011 0.00145 0.00125 0.00270 2.12988 A18 2.04775 -0.00005 0.00022 -0.00013 0.00008 2.04783 A19 2.07665 0.00001 0.00122 0.00015 0.00134 2.07799 A20 2.08662 0.00003 -0.00010 0.00112 0.00101 2.08762 A21 1.80760 -0.00003 -0.00198 -0.00108 -0.00305 1.80455 A22 1.99756 0.00003 0.00104 0.00050 0.00153 1.99909 A23 1.58379 -0.00007 -0.00391 -0.00118 -0.00509 1.57870 A24 1.77790 -0.00002 0.00178 -0.00121 0.00057 1.77848 A25 1.80760 -0.00003 -0.00198 -0.00108 -0.00305 1.80455 A26 2.07665 0.00001 0.00122 0.00015 0.00134 2.07799 A27 2.08662 0.00003 -0.00011 0.00112 0.00100 2.08762 A28 1.58379 -0.00007 -0.00391 -0.00118 -0.00509 1.57870 A29 1.77790 -0.00002 0.00178 -0.00121 0.00058 1.77848 A30 1.99756 0.00003 0.00104 0.00050 0.00153 1.99909 D1 2.01056 0.00001 0.00038 0.00007 0.00044 2.01100 D2 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D3 -2.09632 0.00002 0.00013 0.00037 0.00049 -2.09583 D4 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D5 -2.01058 -0.00001 -0.00036 -0.00006 -0.00042 -2.01100 D6 2.17630 0.00001 -0.00024 0.00030 0.00006 2.17636 D7 -2.17632 -0.00001 0.00026 -0.00030 -0.00003 -2.17635 D8 2.09630 -0.00002 -0.00011 -0.00037 -0.00046 2.09583 D9 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D10 -2.91938 -0.00006 -0.00304 -0.00034 -0.00338 -2.92276 D11 0.59890 -0.00011 -0.00862 -0.00336 -0.01198 0.58692 D12 -0.31725 0.00007 0.00167 0.00315 0.00482 -0.31243 D13 -3.08216 0.00003 -0.00391 0.00013 -0.00378 -3.08594 D14 1.64341 0.00004 0.00224 0.00152 0.00376 1.64717 D15 -1.12150 -0.00001 -0.00334 -0.00149 -0.00484 -1.12633 D16 -1.64340 -0.00004 -0.00225 -0.00153 -0.00378 -1.64717 D17 1.12151 0.00001 0.00334 0.00149 0.00482 1.12633 D18 0.31726 -0.00007 -0.00168 -0.00315 -0.00483 0.31243 D19 3.08216 -0.00003 0.00390 -0.00013 0.00377 3.08593 D20 2.91938 0.00006 0.00303 0.00034 0.00337 2.92276 D21 -0.59889 0.00011 0.00861 0.00336 0.01197 -0.58692 D22 0.59885 -0.00011 -0.00876 -0.00344 -0.01221 0.58664 D23 -3.08208 0.00003 -0.00409 0.00028 -0.00381 -3.08589 D24 -1.12147 0.00000 -0.00333 -0.00145 -0.00477 -1.12624 D25 -2.91944 -0.00007 -0.00319 -0.00042 -0.00361 -2.92305 D26 -0.31717 0.00008 0.00148 0.00330 0.00478 -0.31239 D27 1.64343 0.00004 0.00225 0.00157 0.00382 1.64726 D28 1.12148 0.00000 0.00332 0.00144 0.00476 1.12624 D29 -0.59884 0.00011 0.00876 0.00344 0.01220 -0.58664 D30 3.08208 -0.00003 0.00409 -0.00028 0.00381 3.08589 D31 -1.64343 -0.00004 -0.00225 -0.00158 -0.00383 -1.64726 D32 2.91944 0.00007 0.00318 0.00042 0.00360 2.92305 D33 0.31718 -0.00008 -0.00149 -0.00330 -0.00479 0.31239 D34 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D35 2.09629 -0.00002 -0.00016 -0.00035 -0.00050 2.09579 D36 -2.17634 -0.00001 0.00018 -0.00025 -0.00007 -2.17641 D37 -2.09631 0.00002 0.00018 0.00035 0.00052 -2.09578 D38 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D39 2.01055 0.00001 0.00035 0.00010 0.00044 2.01100 D40 2.17632 0.00001 -0.00016 0.00026 0.00009 2.17641 D41 -2.01057 -0.00001 -0.00033 -0.00009 -0.00042 -2.01099 D42 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.008859 0.001800 NO RMS Displacement 0.003344 0.001200 NO Predicted change in Energy=-1.648586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177074 -0.283552 0.045228 2 1 0 -0.031213 0.070561 1.038533 3 1 0 1.180348 -0.096145 -0.294641 4 6 0 -0.917335 1.420764 -0.811217 5 1 0 -0.134716 1.951796 -1.323765 6 1 0 -1.134328 1.788440 0.175273 7 6 0 -1.926452 0.819658 -1.540963 8 1 0 -1.744525 0.649003 -2.590471 9 6 0 -0.512994 -1.381510 -0.434844 10 1 0 -0.145995 -1.840374 -1.339523 11 6 0 -2.920607 0.070549 -0.938920 12 1 0 -3.265935 0.351430 0.039491 13 1 0 -3.657354 -0.422537 -1.548232 14 6 0 -1.825937 -1.634174 -0.082275 15 1 0 -2.162809 -1.366467 0.902756 16 1 0 -2.341912 -2.471067 -0.518822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074911 0.000000 3 H 1.075728 1.809150 0.000000 4 C 2.199073 2.455573 2.639723 0.000000 5 H 2.639722 3.021624 2.642451 1.075728 0.000000 6 H 2.455572 2.216571 3.021622 1.074911 1.809150 7 C 2.856203 3.287381 3.470478 1.382814 2.130547 8 H 3.392507 4.054590 3.792224 2.108460 2.427612 9 C 1.382814 2.124021 2.130547 2.856202 3.470476 10 H 2.108460 3.052867 2.427612 3.392506 3.792219 11 C 3.269489 3.501274 4.154601 2.419192 3.383546 12 H 3.501078 3.397116 4.481227 2.717187 3.771494 13 H 4.154669 4.481451 5.008132 3.383587 4.254036 14 C 2.419192 2.717235 3.383546 3.269490 4.154601 15 H 2.717188 2.574332 3.771495 3.501081 4.481230 16 H 3.383587 3.771545 4.254036 4.154668 5.008129 6 7 8 9 10 6 H 0.000000 7 C 2.124021 0.000000 8 H 3.052867 1.078743 0.000000 9 C 3.287382 2.840159 3.207238 0.000000 10 H 4.054590 3.207238 3.212034 1.078743 0.000000 11 C 2.717236 1.382738 2.108411 2.856426 3.392725 12 H 2.574332 2.123979 3.052857 3.287363 4.054591 13 H 3.771545 2.130522 2.427627 3.470773 3.792554 14 C 3.501277 2.856425 3.392723 1.382738 2.108411 15 H 3.397122 3.287365 4.054591 2.123979 3.052857 16 H 4.481453 3.470771 3.792550 2.130522 2.427627 11 12 13 14 15 11 C 0.000000 12 H 1.074912 0.000000 13 H 1.075729 1.809171 0.000000 14 C 2.199596 2.455818 2.640300 0.000000 15 H 2.455818 2.216592 3.021922 1.074912 0.000000 16 H 2.640300 3.021923 2.643208 1.075729 1.809171 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099537 -1.209595 0.176955 2 1 0 -1.108285 -1.287188 1.249026 3 1 0 -1.321227 -2.127015 -0.339171 4 6 0 1.099536 -1.209596 0.176953 5 1 0 1.321225 -2.127014 -0.339176 6 1 0 1.108286 -1.287191 1.249024 7 6 0 1.420079 0.000008 -0.411508 8 1 0 1.606017 -0.000016 -1.474106 9 6 0 -1.420079 0.000008 -0.411508 10 1 0 -1.606017 -0.000017 -1.474106 11 6 0 1.099798 1.209596 0.176947 12 1 0 1.108296 1.287140 1.249025 13 1 0 1.321605 2.127022 -0.339119 14 6 0 -1.099798 1.209597 0.176945 15 1 0 -1.108297 1.287144 1.249022 16 1 0 -1.321603 2.127022 -0.339123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5187095 3.6014175 2.3099760 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8073335215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19514531. SCF Done: E(RHF) = -232.878391670 A.U. after 10 cycles Convg = 0.9832D-08 -V/T = 2.0006 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 0.000107663 -0.000151250 0.000085752 2 1 -0.000003631 -0.000039809 0.000038566 3 1 -0.000071626 0.000093671 -0.000073542 4 6 -0.000095492 0.000165277 -0.000073325 5 1 0.000064589 -0.000118448 0.000033083 6 1 -0.000047495 0.000028460 0.000004258 7 6 -0.000048420 -0.000021244 0.000017024 8 1 -0.000009077 0.000013434 -0.000026908 9 6 -0.000047394 -0.000022778 0.000017807 10 1 0.000016211 -0.000025952 -0.000007117 11 6 -0.000128110 0.000280526 -0.000136277 12 1 -0.000000935 0.000041203 0.000011059 13 1 0.000092289 -0.000120246 0.000035946 14 6 0.000204505 -0.000237598 0.000124016 15 1 0.000027025 -0.000002304 0.000032933 16 1 -0.000060102 0.000117058 -0.000083275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280526 RMS 0.000093100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000207455 RMS 0.000051966 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.93D-05 DEPred=-1.65D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 4.39D-02 DXNew= 8.4853D-01 1.3167D-01 Trust test= 1.17D+00 RLast= 4.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00663 0.01374 0.01523 0.02440 0.02450 Eigenvalues --- 0.04349 0.04561 0.05482 0.05602 0.06251 Eigenvalues --- 0.06483 0.06687 0.06868 0.06984 0.07536 Eigenvalues --- 0.07925 0.08077 0.08313 0.08350 0.08887 Eigenvalues --- 0.09082 0.10039 0.12849 0.15025 0.15039 Eigenvalues --- 0.15928 0.19307 0.23124 0.36434 0.36504 Eigenvalues --- 0.36698 0.36700 0.36702 0.36737 0.36737 Eigenvalues --- 0.36737 0.36754 0.37202 0.43880 0.46473 Eigenvalues --- 0.48331 0.57519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.65658855D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30226 -0.47953 0.16373 0.01353 Iteration 1 RMS(Cart)= 0.00073474 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03129 0.00002 -0.00007 0.00012 0.00005 2.03134 R2 2.03283 -0.00003 -0.00002 -0.00008 -0.00011 2.03273 R3 4.15565 0.00014 0.00431 0.00033 0.00464 4.16029 R4 2.61314 -0.00001 -0.00001 -0.00015 -0.00016 2.61298 R5 2.03283 -0.00003 -0.00002 -0.00008 -0.00011 2.03273 R6 2.03129 0.00002 -0.00007 0.00012 0.00005 2.03134 R7 2.61314 -0.00001 -0.00001 -0.00015 -0.00016 2.61298 R8 2.03853 0.00002 0.00002 0.00005 0.00007 2.03860 R9 2.61300 -0.00007 -0.00003 -0.00030 -0.00034 2.61266 R10 2.03853 0.00002 0.00002 0.00005 0.00007 2.03860 R11 2.61300 -0.00007 -0.00003 -0.00030 -0.00034 2.61266 R12 2.03129 0.00002 -0.00008 0.00012 0.00004 2.03133 R13 2.03283 -0.00003 -0.00002 -0.00009 -0.00011 2.03272 R14 4.15663 0.00021 0.00448 0.00136 0.00584 4.16247 R15 2.03129 0.00002 -0.00008 0.00012 0.00004 2.03133 R16 2.03283 -0.00003 -0.00002 -0.00009 -0.00011 2.03272 A1 1.99905 0.00001 0.00023 0.00031 0.00054 1.99959 A2 1.57894 0.00005 -0.00059 0.00032 -0.00028 1.57866 A3 2.07795 -0.00003 0.00006 0.00021 0.00027 2.07822 A4 1.77837 -0.00011 -0.00021 -0.00113 -0.00134 1.77702 A5 2.08755 0.00004 0.00027 0.00003 0.00030 2.08785 A6 1.80473 0.00001 -0.00031 -0.00021 -0.00052 1.80421 A7 1.77837 -0.00011 -0.00021 -0.00113 -0.00134 1.77703 A8 1.57894 0.00005 -0.00060 0.00032 -0.00028 1.57866 A9 1.80473 0.00001 -0.00031 -0.00021 -0.00052 1.80421 A10 1.99905 0.00001 0.00023 0.00031 0.00054 1.99959 A11 2.08755 0.00004 0.00027 0.00003 0.00030 2.08785 A12 2.07795 -0.00003 0.00006 0.00021 0.00027 2.07822 A13 2.04780 0.00004 -0.00003 0.00020 0.00017 2.04797 A14 2.12988 -0.00009 0.00040 -0.00031 0.00010 2.12997 A15 2.04783 0.00004 -0.00004 0.00020 0.00016 2.04800 A16 2.04780 0.00004 -0.00003 0.00020 0.00017 2.04797 A17 2.12988 -0.00009 0.00040 -0.00031 0.00010 2.12997 A18 2.04783 0.00004 -0.00004 0.00020 0.00016 2.04800 A19 2.07799 -0.00002 0.00007 0.00030 0.00037 2.07836 A20 2.08762 0.00004 0.00027 0.00010 0.00037 2.08799 A21 1.80455 0.00000 -0.00034 -0.00039 -0.00074 1.80381 A22 1.99909 0.00001 0.00024 0.00037 0.00061 1.99970 A23 1.57870 0.00004 -0.00063 0.00017 -0.00046 1.57824 A24 1.77848 -0.00012 -0.00020 -0.00122 -0.00142 1.77705 A25 1.80455 0.00000 -0.00034 -0.00039 -0.00074 1.80381 A26 2.07799 -0.00002 0.00007 0.00030 0.00037 2.07836 A27 2.08762 0.00004 0.00027 0.00010 0.00037 2.08799 A28 1.57870 0.00004 -0.00063 0.00017 -0.00046 1.57824 A29 1.77848 -0.00012 -0.00020 -0.00122 -0.00142 1.77706 A30 1.99909 0.00001 0.00024 0.00037 0.00061 1.99970 D1 2.01100 0.00001 0.00007 0.00027 0.00034 2.01134 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09583 0.00001 0.00015 -0.00028 -0.00013 -2.09596 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01100 -0.00001 -0.00007 -0.00027 -0.00034 -2.01134 D6 2.17636 0.00000 0.00008 -0.00055 -0.00047 2.17589 D7 -2.17635 0.00000 -0.00007 0.00054 0.00047 -2.17588 D8 2.09583 -0.00001 -0.00014 0.00028 0.00013 2.09596 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.92276 0.00001 -0.00030 -0.00022 -0.00052 -2.92328 D11 0.58692 0.00002 -0.00135 -0.00053 -0.00189 0.58503 D12 -0.31243 0.00006 0.00092 0.00101 0.00193 -0.31050 D13 -3.08594 0.00008 -0.00012 0.00069 0.00057 -3.08537 D14 1.64717 -0.00006 0.00057 -0.00054 0.00003 1.64720 D15 -1.12633 -0.00004 -0.00048 -0.00086 -0.00133 -1.12767 D16 -1.64717 0.00006 -0.00057 0.00054 -0.00003 -1.64720 D17 1.12633 0.00004 0.00047 0.00086 0.00133 1.12766 D18 0.31243 -0.00006 -0.00092 -0.00101 -0.00193 0.31050 D19 3.08593 -0.00008 0.00012 -0.00069 -0.00057 3.08536 D20 2.92276 -0.00001 0.00030 0.00022 0.00052 2.92328 D21 -0.58692 -0.00002 0.00135 0.00053 0.00189 -0.58504 D22 0.58664 0.00001 -0.00139 -0.00070 -0.00209 0.58455 D23 -3.08589 0.00009 -0.00009 0.00100 0.00090 -3.08499 D24 -1.12624 -0.00003 -0.00046 -0.00076 -0.00122 -1.12746 D25 -2.92305 0.00000 -0.00034 -0.00039 -0.00073 -2.92377 D26 -0.31239 0.00007 0.00096 0.00131 0.00227 -0.31012 D27 1.64726 -0.00005 0.00059 -0.00045 0.00014 1.64740 D28 1.12624 0.00003 0.00046 0.00076 0.00122 1.12746 D29 -0.58664 -0.00001 0.00139 0.00070 0.00209 -0.58455 D30 3.08589 -0.00009 0.00009 -0.00099 -0.00090 3.08498 D31 -1.64726 0.00005 -0.00059 0.00045 -0.00014 -1.64740 D32 2.92305 0.00000 0.00034 0.00039 0.00073 2.92377 D33 0.31239 -0.00007 -0.00096 -0.00131 -0.00227 0.31012 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09579 -0.00001 -0.00014 0.00030 0.00015 2.09594 D36 -2.17641 0.00000 -0.00006 0.00059 0.00052 -2.17588 D37 -2.09578 0.00001 0.00015 -0.00030 -0.00015 -2.09593 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01100 0.00001 0.00008 0.00029 0.00037 2.01137 D40 2.17641 0.00000 0.00007 -0.00059 -0.00052 2.17589 D41 -2.01099 -0.00001 -0.00008 -0.00029 -0.00037 -2.01136 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.002453 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-1.495232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177577 -0.284499 0.045853 2 1 0 -0.030970 0.069788 1.039070 3 1 0 1.180305 -0.096031 -0.294864 4 6 0 -0.918053 1.421721 -0.811550 5 1 0 -0.134563 1.951605 -1.323837 6 1 0 -1.135008 1.789108 0.175086 7 6 0 -1.926670 0.819996 -1.541317 8 1 0 -1.744642 0.649183 -2.590818 9 6 0 -0.512706 -1.381960 -0.434802 10 1 0 -0.145780 -1.840710 -1.339610 11 6 0 -2.921349 0.071847 -0.939355 12 1 0 -3.266342 0.352420 0.039289 13 1 0 -3.657327 -0.422568 -1.548418 14 6 0 -1.825142 -1.635270 -0.081507 15 1 0 -2.162173 -1.367104 0.903370 16 1 0 -2.341849 -2.471152 -0.518981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074938 0.000000 3 H 1.075672 1.809438 0.000000 4 C 2.201530 2.457525 2.640766 0.000000 5 H 2.640766 3.022465 2.642060 1.075672 0.000000 6 H 2.457525 2.218429 3.022462 1.074938 1.809438 7 C 2.857774 3.288599 3.470741 1.382729 2.130606 8 H 3.393924 4.055669 3.792369 2.108521 2.427735 9 C 1.382729 2.124133 2.130606 2.857774 3.470740 10 H 2.108521 3.053081 2.427736 3.393922 3.792365 11 C 3.271232 3.502636 4.155372 2.419026 3.383414 12 H 3.502327 3.398099 4.481679 2.716946 3.771412 13 H 4.155388 4.481960 5.008064 3.383489 4.254057 14 C 2.419026 2.716978 3.383414 3.271234 4.155372 15 H 2.716947 2.573926 3.771412 3.502332 4.481683 16 H 3.383489 3.771480 4.254057 4.155388 5.008062 6 7 8 9 10 6 H 0.000000 7 C 2.124133 0.000000 8 H 3.053081 1.078779 0.000000 9 C 3.288600 2.841176 3.208054 0.000000 10 H 4.055669 3.208054 3.212700 1.078779 0.000000 11 C 2.716979 1.382560 2.108384 2.858267 3.394386 12 H 2.573927 2.124068 3.053048 3.288670 4.055748 13 H 3.771481 2.130538 2.427676 3.471198 3.792846 14 C 3.502640 2.858266 3.394384 1.382560 2.108384 15 H 3.398108 3.288672 4.055748 2.124068 3.053048 16 H 4.481964 3.471196 3.792842 2.130537 2.427675 11 12 13 14 15 11 C 0.000000 12 H 1.074935 0.000000 13 H 1.075671 1.809500 0.000000 14 C 2.202685 2.458163 2.641851 0.000000 15 H 2.458162 2.218691 3.023061 1.074935 0.000000 16 H 2.641851 3.023064 2.643278 1.075671 1.809500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100763 -1.209518 0.177081 2 1 0 -1.109212 -1.286988 1.249191 3 1 0 -1.321028 -2.127033 -0.339369 4 6 0 1.100766 -1.209516 0.177079 5 1 0 1.321032 -2.127029 -0.339375 6 1 0 1.109217 -1.286990 1.249188 7 6 0 1.420588 0.000020 -0.411714 8 1 0 1.606350 0.000001 -1.474379 9 6 0 -1.420588 0.000016 -0.411714 10 1 0 -1.606350 -0.000005 -1.474379 11 6 0 1.101341 1.209510 0.177087 12 1 0 1.109343 1.286936 1.249200 13 1 0 1.321637 2.127027 -0.339342 14 6 0 -1.101344 1.209508 0.177084 15 1 0 -1.109348 1.286938 1.249197 16 1 0 -1.321641 2.127024 -0.339348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5187623 3.5962530 2.3080800 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7535552342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19514531. SCF Done: E(RHF) = -232.878393975 A.U. after 9 cycles Convg = 0.9742D-08 -V/T = 2.0006 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 0.000029776 0.000096294 0.000001637 2 1 0.000015754 -0.000046700 0.000013424 3 1 -0.000023524 0.000055232 -0.000023730 4 6 0.000088694 0.000004573 0.000047712 5 1 0.000039931 -0.000043570 0.000025953 6 1 -0.000033305 0.000029638 -0.000024938 7 6 -0.000096013 -0.000066671 0.000003320 8 1 -0.000001067 0.000000948 0.000009909 9 6 -0.000101191 -0.000058653 -0.000000717 10 1 -0.000003636 0.000004975 0.000007890 11 6 -0.000070789 0.000183034 -0.000103424 12 1 0.000007980 0.000011528 -0.000009894 13 1 0.000035813 -0.000074701 0.000028861 14 6 0.000145550 -0.000153897 0.000065860 15 1 0.000016777 -0.000002114 -0.000003020 16 1 -0.000050751 0.000060083 -0.000038844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183034 RMS 0.000060524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000105543 RMS 0.000031438 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.31D-06 DEPred=-1.50D-06 R= 1.54D+00 SS= 1.41D+00 RLast= 1.07D-02 DXNew= 8.4853D-01 3.2002D-02 Trust test= 1.54D+00 RLast= 1.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00662 0.01280 0.01524 0.02436 0.02449 Eigenvalues --- 0.04102 0.04348 0.04618 0.05483 0.06375 Eigenvalues --- 0.06484 0.06683 0.06863 0.07089 0.07521 Eigenvalues --- 0.07928 0.08199 0.08348 0.08378 0.08885 Eigenvalues --- 0.09338 0.10099 0.10414 0.15031 0.15045 Eigenvalues --- 0.15918 0.19300 0.23138 0.36434 0.36523 Eigenvalues --- 0.36698 0.36699 0.36702 0.36737 0.36737 Eigenvalues --- 0.36737 0.36793 0.37172 0.43885 0.46475 Eigenvalues --- 0.48579 0.59322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.18574971D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69760 -0.72014 -0.04634 0.08230 -0.01342 Iteration 1 RMS(Cart)= 0.00068551 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03134 -0.00001 0.00008 -0.00010 -0.00002 2.03132 R2 2.03273 0.00000 -0.00004 -0.00002 -0.00006 2.03267 R3 4.16029 -0.00005 0.00188 -0.00119 0.00069 4.16098 R4 2.61298 0.00008 0.00007 0.00010 0.00017 2.61315 R5 2.03273 0.00000 -0.00004 -0.00002 -0.00006 2.03267 R6 2.03134 -0.00001 0.00008 -0.00010 -0.00002 2.03132 R7 2.61298 0.00008 0.00007 0.00010 0.00017 2.61315 R8 2.03860 -0.00001 0.00009 -0.00013 -0.00004 2.03856 R9 2.61266 -0.00006 -0.00004 -0.00032 -0.00036 2.61230 R10 2.03860 -0.00001 0.00009 -0.00013 -0.00004 2.03856 R11 2.61266 -0.00006 -0.00004 -0.00032 -0.00036 2.61230 R12 2.03133 -0.00001 0.00008 -0.00011 -0.00003 2.03130 R13 2.03272 -0.00001 -0.00004 -0.00003 -0.00007 2.03266 R14 4.16247 0.00011 0.00269 0.00162 0.00431 4.16678 R15 2.03133 -0.00001 0.00008 -0.00011 -0.00003 2.03130 R16 2.03272 -0.00001 -0.00004 -0.00003 -0.00007 2.03266 A1 1.99959 0.00000 0.00027 -0.00004 0.00023 1.99982 A2 1.57866 0.00005 0.00015 0.00043 0.00058 1.57924 A3 2.07822 -0.00002 0.00010 -0.00018 -0.00008 2.07814 A4 1.77702 -0.00006 -0.00105 -0.00033 -0.00138 1.77564 A5 2.08785 0.00003 0.00021 0.00012 0.00033 2.08818 A6 1.80421 0.00000 -0.00022 0.00010 -0.00012 1.80409 A7 1.77703 -0.00006 -0.00105 -0.00033 -0.00138 1.77564 A8 1.57866 0.00005 0.00015 0.00043 0.00058 1.57924 A9 1.80421 0.00000 -0.00022 0.00010 -0.00012 1.80409 A10 1.99959 0.00000 0.00027 -0.00004 0.00023 1.99982 A11 2.08785 0.00003 0.00021 0.00012 0.00033 2.08818 A12 2.07822 -0.00002 0.00010 -0.00018 -0.00008 2.07814 A13 2.04797 0.00000 0.00011 -0.00010 0.00002 2.04799 A14 2.12997 -0.00001 -0.00006 0.00013 0.00007 2.13005 A15 2.04800 0.00000 0.00010 -0.00007 0.00003 2.04803 A16 2.04797 0.00000 0.00011 -0.00010 0.00002 2.04799 A17 2.12997 -0.00001 -0.00006 0.00013 0.00007 2.13005 A18 2.04800 0.00000 0.00010 -0.00007 0.00003 2.04803 A19 2.07836 -0.00001 0.00017 0.00002 0.00020 2.07856 A20 2.08799 0.00004 0.00026 0.00031 0.00057 2.08856 A21 1.80381 -0.00002 -0.00036 -0.00041 -0.00078 1.80303 A22 1.99970 0.00000 0.00032 0.00011 0.00044 2.00014 A23 1.57824 0.00003 0.00003 -0.00005 -0.00002 1.57822 A24 1.77705 -0.00006 -0.00113 -0.00041 -0.00154 1.77551 A25 1.80381 -0.00002 -0.00036 -0.00041 -0.00078 1.80303 A26 2.07836 -0.00001 0.00017 0.00002 0.00020 2.07856 A27 2.08799 0.00004 0.00026 0.00031 0.00057 2.08856 A28 1.57824 0.00003 0.00003 -0.00005 -0.00002 1.57822 A29 1.77706 -0.00006 -0.00112 -0.00041 -0.00154 1.77552 A30 1.99970 0.00000 0.00032 0.00011 0.00044 2.00014 D1 2.01134 0.00000 0.00020 0.00002 0.00022 2.01156 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09596 0.00001 -0.00012 0.00005 -0.00006 -2.09602 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01134 0.00000 -0.00020 -0.00002 -0.00022 -2.01156 D6 2.17589 0.00001 -0.00031 0.00003 -0.00028 2.17561 D7 -2.17588 -0.00001 0.00031 -0.00003 0.00028 -2.17560 D8 2.09596 -0.00001 0.00012 -0.00006 0.00006 2.09602 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.92328 0.00001 -0.00011 0.00001 -0.00010 -2.92338 D11 0.58503 0.00002 -0.00061 0.00013 -0.00048 0.58456 D12 -0.31050 0.00002 0.00118 -0.00022 0.00096 -0.30954 D13 -3.08537 0.00003 0.00069 -0.00010 0.00058 -3.08478 D14 1.64720 -0.00004 -0.00019 -0.00051 -0.00069 1.64651 D15 -1.12767 -0.00003 -0.00068 -0.00039 -0.00107 -1.12873 D16 -1.64720 0.00004 0.00019 0.00051 0.00069 -1.64651 D17 1.12766 0.00003 0.00068 0.00039 0.00107 1.12873 D18 0.31050 -0.00002 -0.00118 0.00022 -0.00096 0.30954 D19 3.08536 -0.00003 -0.00068 0.00011 -0.00058 3.08478 D20 2.92328 -0.00001 0.00011 -0.00001 0.00010 2.92338 D21 -0.58504 -0.00002 0.00061 -0.00013 0.00048 -0.58456 D22 0.58455 0.00000 -0.00073 -0.00043 -0.00116 0.58338 D23 -3.08499 0.00005 0.00093 0.00053 0.00146 -3.08352 D24 -1.12746 -0.00002 -0.00061 -0.00013 -0.00074 -1.12820 D25 -2.92377 -0.00001 -0.00024 -0.00055 -0.00079 -2.92456 D26 -0.31012 0.00004 0.00143 0.00041 0.00184 -0.30828 D27 1.64740 -0.00003 -0.00011 -0.00025 -0.00036 1.64704 D28 1.12746 0.00002 0.00061 0.00013 0.00074 1.12820 D29 -0.58455 0.00000 0.00073 0.00043 0.00117 -0.58338 D30 3.08498 -0.00005 -0.00093 -0.00053 -0.00146 3.08352 D31 -1.64740 0.00003 0.00011 0.00025 0.00036 -1.64704 D32 2.92377 0.00001 0.00024 0.00055 0.00079 2.92456 D33 0.31012 -0.00004 -0.00143 -0.00041 -0.00184 0.30828 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09594 -0.00001 0.00014 -0.00005 0.00008 2.09602 D36 -2.17588 -0.00001 0.00036 0.00001 0.00036 -2.17552 D37 -2.09593 0.00001 -0.00014 0.00005 -0.00008 -2.09602 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01137 0.00000 0.00022 0.00006 0.00028 2.01164 D40 2.17589 0.00001 -0.00036 -0.00001 -0.00036 2.17553 D41 -2.01136 0.00000 -0.00022 -0.00006 -0.00028 -2.01164 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001987 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-7.164946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177621 -0.284607 0.046052 2 1 0 -0.030703 0.069136 1.039499 3 1 0 1.179829 -0.094980 -0.295452 4 6 0 -0.918191 1.421897 -0.811492 5 1 0 -0.133765 1.950673 -1.323425 6 1 0 -1.135544 1.789703 0.174889 7 6 0 -1.926694 0.819984 -1.541436 8 1 0 -1.744277 0.648610 -2.590759 9 6 0 -0.512682 -1.382049 -0.434884 10 1 0 -0.146062 -1.840278 -1.340057 11 6 0 -2.921935 0.072791 -0.939657 12 1 0 -3.266816 0.353411 0.038995 13 1 0 -3.657170 -0.423075 -1.548375 14 6 0 -1.824592 -1.636095 -0.080920 15 1 0 -2.161533 -1.367844 0.903947 16 1 0 -2.342178 -2.470904 -0.519316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074928 0.000000 3 H 1.075642 1.809536 0.000000 4 C 2.201894 2.458406 2.639867 0.000000 5 H 2.639868 3.022286 2.639499 1.075642 0.000000 6 H 2.458406 2.220038 3.022284 1.074928 1.809536 7 C 2.858038 3.289344 3.469888 1.382822 2.130864 8 H 3.393723 4.055971 3.791009 2.108597 2.428013 9 C 1.382822 2.124158 2.130864 2.858038 3.469887 10 H 2.108597 3.053106 2.428014 3.393722 3.791007 11 C 3.272095 3.503754 4.155432 2.418987 3.383432 12 H 3.503036 3.399154 4.481692 2.716805 3.771398 13 H 4.155357 4.482257 5.007397 3.383625 4.254370 14 C 2.418987 2.716835 3.383432 3.272096 4.155433 15 H 2.716805 2.573660 3.771399 3.503039 4.481695 16 H 3.383625 3.771554 4.254370 4.155358 5.007396 6 7 8 9 10 6 H 0.000000 7 C 2.124158 0.000000 8 H 3.053106 1.078760 0.000000 9 C 3.289344 2.841273 3.207522 0.000000 10 H 4.055970 3.207522 3.211404 1.078760 0.000000 11 C 2.716835 1.382367 2.108218 2.859345 3.394941 12 H 2.573660 2.124001 3.053010 3.289626 4.056250 13 H 3.771555 2.130678 2.427804 3.470922 3.792063 14 C 3.503757 2.859345 3.394940 1.382367 2.108218 15 H 3.399159 3.289627 4.056250 2.124001 3.053010 16 H 4.482260 3.470922 3.792061 2.130678 2.427804 11 12 13 14 15 11 C 0.000000 12 H 1.074919 0.000000 13 H 1.075635 1.809710 0.000000 14 C 2.204968 2.460187 2.642572 0.000000 15 H 2.460187 2.220926 3.023806 1.074919 0.000000 16 H 2.642572 3.023809 2.642304 1.075635 1.809710 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100946 -1.209510 0.177174 2 1 0 -1.110017 -1.286880 1.249276 3 1 0 -1.319747 -2.127197 -0.339529 4 6 0 1.100949 -1.209508 0.177172 5 1 0 1.319752 -2.127194 -0.339532 6 1 0 1.110021 -1.286880 1.249274 7 6 0 1.420637 0.000051 -0.411862 8 1 0 1.605702 0.000019 -1.474629 9 6 0 -1.420637 0.000048 -0.411862 10 1 0 -1.605702 0.000014 -1.474629 11 6 0 1.102482 1.209479 0.177206 12 1 0 1.110461 1.286779 1.249312 13 1 0 1.321150 2.127176 -0.339522 14 6 0 -1.102485 1.209477 0.177205 15 1 0 -1.110465 1.286780 1.249311 16 1 0 -1.321154 2.127172 -0.339525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5184908 3.5943086 2.3073704 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7318749009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19514531. SCF Done: E(RHF) = -232.878395289 A.U. after 9 cycles Convg = 0.8960D-08 -V/T = 2.0006 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 -0.000085374 0.000416540 -0.000097593 2 1 0.000033296 -0.000042166 0.000032217 3 1 0.000014886 -0.000018928 0.000021466 4 6 0.000316031 -0.000208628 0.000216560 5 1 -0.000015393 0.000028239 -0.000002222 6 1 -0.000028235 0.000053622 -0.000015918 7 6 -0.000261547 -0.000167339 -0.000020016 8 1 0.000009482 -0.000009759 -0.000001892 9 6 -0.000253352 -0.000180179 -0.000013578 10 1 -0.000001998 0.000008144 -0.000010884 11 6 -0.000016917 0.000313669 -0.000182233 12 1 0.000020746 -0.000040385 0.000023066 13 1 0.000006562 -0.000017326 0.000006719 14 6 0.000304099 -0.000186188 0.000068970 15 1 -0.000029606 0.000038059 -0.000016342 16 1 -0.000012681 0.000012625 -0.000008323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416540 RMS 0.000133410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000236568 RMS 0.000052761 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.31D-06 DEPred=-7.16D-07 R= 1.83D+00 SS= 1.41D+00 RLast= 7.39D-03 DXNew= 8.4853D-01 2.2175D-02 Trust test= 1.83D+00 RLast= 7.39D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00325 0.00662 0.01525 0.02144 0.02448 Eigenvalues --- 0.02449 0.04350 0.04658 0.05485 0.06482 Eigenvalues --- 0.06680 0.06841 0.06861 0.07092 0.07467 Eigenvalues --- 0.07933 0.07941 0.08273 0.08346 0.08881 Eigenvalues --- 0.09117 0.09800 0.15028 0.15047 0.15911 Eigenvalues --- 0.19296 0.20446 0.24011 0.36434 0.36518 Eigenvalues --- 0.36698 0.36701 0.36702 0.36737 0.36737 Eigenvalues --- 0.36738 0.36852 0.37290 0.43886 0.46476 Eigenvalues --- 0.60045 0.69599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.56982359D-07. DidBck=F Rises=F RFO-DIIS coefs: -0.43575 3.03382 -1.72965 0.07396 0.05762 Iteration 1 RMS(Cart)= 0.00047630 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03132 0.00001 0.00020 -0.00023 -0.00004 2.03128 R2 2.03267 0.00000 -0.00003 -0.00002 -0.00004 2.03262 R3 4.16098 -0.00024 0.00321 -0.00148 0.00174 4.16271 R4 2.61315 0.00019 -0.00024 0.00016 -0.00008 2.61307 R5 2.03267 0.00000 -0.00003 -0.00002 -0.00004 2.03262 R6 2.03132 0.00001 0.00020 -0.00023 -0.00004 2.03128 R7 2.61315 0.00019 -0.00024 0.00016 -0.00008 2.61307 R8 2.03856 0.00000 0.00022 -0.00027 -0.00005 2.03851 R9 2.61230 -0.00017 0.00027 -0.00029 -0.00002 2.61228 R10 2.03856 0.00000 0.00022 -0.00027 -0.00005 2.03851 R11 2.61230 -0.00017 0.00027 -0.00029 -0.00002 2.61228 R12 2.03130 0.00000 0.00020 -0.00024 -0.00004 2.03126 R13 2.03266 0.00000 -0.00002 -0.00002 -0.00004 2.03261 R14 4.16678 0.00017 -0.00018 0.00149 0.00132 4.16810 R15 2.03130 0.00000 0.00020 -0.00024 -0.00004 2.03126 R16 2.03266 0.00000 -0.00002 -0.00002 -0.00004 2.03261 A1 1.99982 -0.00001 0.00026 -0.00002 0.00025 2.00006 A2 1.57924 0.00004 -0.00037 0.00059 0.00022 1.57945 A3 2.07814 -0.00002 0.00029 -0.00029 0.00000 2.07814 A4 1.77564 0.00000 -0.00032 -0.00076 -0.00108 1.77456 A5 2.08818 -0.00001 -0.00012 0.00048 0.00036 2.08854 A6 1.80409 0.00002 -0.00013 -0.00019 -0.00032 1.80378 A7 1.77564 0.00000 -0.00032 -0.00076 -0.00108 1.77456 A8 1.57924 0.00004 -0.00037 0.00059 0.00022 1.57945 A9 1.80409 0.00002 -0.00013 -0.00019 -0.00032 1.80378 A10 1.99982 -0.00001 0.00026 -0.00002 0.00025 2.00006 A11 2.08818 -0.00001 -0.00013 0.00048 0.00036 2.08854 A12 2.07814 -0.00002 0.00029 -0.00029 0.00000 2.07814 A13 2.04799 -0.00001 0.00023 -0.00021 0.00002 2.04801 A14 2.13005 0.00001 -0.00042 0.00045 0.00004 2.13008 A15 2.04803 0.00000 0.00019 -0.00018 0.00001 2.04804 A16 2.04799 -0.00001 0.00023 -0.00021 0.00002 2.04801 A17 2.13005 0.00001 -0.00042 0.00045 0.00004 2.13008 A18 2.04803 0.00000 0.00019 -0.00018 0.00001 2.04804 A19 2.07856 0.00002 0.00005 -0.00007 -0.00001 2.07854 A20 2.08856 0.00001 -0.00036 0.00069 0.00032 2.08888 A21 1.80303 -0.00003 0.00049 -0.00073 -0.00024 1.80279 A22 2.00014 0.00000 0.00008 0.00015 0.00023 2.00037 A23 1.57822 -0.00002 0.00023 0.00008 0.00032 1.57854 A24 1.77551 0.00000 -0.00026 -0.00088 -0.00113 1.77438 A25 1.80303 -0.00003 0.00049 -0.00073 -0.00024 1.80279 A26 2.07856 0.00002 0.00005 -0.00007 -0.00002 2.07854 A27 2.08856 0.00001 -0.00036 0.00069 0.00032 2.08888 A28 1.57822 -0.00002 0.00023 0.00008 0.00032 1.57853 A29 1.77552 0.00000 -0.00026 -0.00088 -0.00113 1.77438 A30 2.00014 0.00000 0.00008 0.00015 0.00023 2.00037 D1 2.01156 0.00000 0.00015 0.00004 0.00019 2.01175 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09602 0.00000 -0.00018 0.00016 -0.00002 -2.09603 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01156 0.00000 -0.00015 -0.00004 -0.00019 -2.01175 D6 2.17561 0.00000 -0.00033 0.00013 -0.00021 2.17540 D7 -2.17560 0.00000 0.00034 -0.00013 0.00020 -2.17540 D8 2.09602 0.00000 0.00018 -0.00017 0.00002 2.09604 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.92338 0.00004 -0.00004 -0.00023 -0.00027 -2.92365 D11 0.58456 0.00004 -0.00012 -0.00036 -0.00048 0.58408 D12 -0.30954 -0.00003 0.00094 0.00013 0.00107 -0.30847 D13 -3.08478 -0.00003 0.00086 0.00000 0.00086 -3.08393 D14 1.64651 -0.00002 0.00038 -0.00072 -0.00034 1.64618 D15 -1.12873 -0.00002 0.00030 -0.00085 -0.00055 -1.12928 D16 -1.64651 0.00002 -0.00038 0.00072 0.00034 -1.64618 D17 1.12873 0.00002 -0.00031 0.00085 0.00055 1.12928 D18 0.30954 0.00003 -0.00094 -0.00013 -0.00107 0.30847 D19 3.08478 0.00003 -0.00086 0.00000 -0.00086 3.08393 D20 2.92338 -0.00004 0.00004 0.00023 0.00027 2.92365 D21 -0.58456 -0.00004 0.00012 0.00036 0.00048 -0.58408 D22 0.58338 -0.00003 0.00058 -0.00094 -0.00036 0.58303 D23 -3.08352 0.00002 0.00014 0.00070 0.00084 -3.08268 D24 -1.12820 0.00001 -0.00001 -0.00058 -0.00058 -1.12878 D25 -2.92456 -0.00003 0.00067 -0.00081 -0.00014 -2.92471 D26 -0.30828 0.00002 0.00023 0.00083 0.00106 -0.30723 D27 1.64704 0.00001 0.00008 -0.00045 -0.00037 1.64666 D28 1.12820 -0.00001 0.00001 0.00058 0.00058 1.12878 D29 -0.58338 0.00003 -0.00058 0.00094 0.00036 -0.58303 D30 3.08352 -0.00002 -0.00014 -0.00070 -0.00084 3.08268 D31 -1.64704 -0.00001 -0.00008 0.00045 0.00037 -1.64666 D32 2.92456 0.00003 -0.00067 0.00081 0.00015 2.92471 D33 0.30828 -0.00002 -0.00023 -0.00083 -0.00106 0.30723 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09602 0.00001 0.00020 -0.00016 0.00004 2.09606 D36 -2.17552 0.00000 0.00031 -0.00008 0.00023 -2.17530 D37 -2.09602 -0.00001 -0.00020 0.00015 -0.00004 -2.09606 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01164 -0.00001 0.00011 0.00008 0.00019 2.01183 D40 2.17553 0.00000 -0.00031 0.00008 -0.00023 2.17530 D41 -2.01164 0.00001 -0.00011 -0.00008 -0.00019 -2.01183 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001435 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-1.633179D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0749 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0756 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2019 -DE/DX = -0.0002 ! ! R4 R(1,9) 1.3828 -DE/DX = 0.0002 ! ! R5 R(4,5) 1.0756 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0749 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3828 -DE/DX = 0.0002 ! ! R8 R(7,8) 1.0788 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3824 -DE/DX = -0.0002 ! ! R10 R(9,10) 1.0788 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3824 -DE/DX = -0.0002 ! ! R12 R(11,12) 1.0749 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0756 -DE/DX = 0.0 ! ! R14 R(11,14) 2.205 -DE/DX = 0.0002 ! ! R15 R(14,15) 1.0749 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0756 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.581 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.4836 -DE/DX = 0.0 ! ! A3 A(2,1,9) 119.0684 -DE/DX = 0.0 ! ! A4 A(3,1,4) 101.7367 -DE/DX = 0.0 ! ! A5 A(3,1,9) 119.6439 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.3669 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.7368 -DE/DX = 0.0 ! ! A8 A(1,4,6) 90.4835 -DE/DX = 0.0 ! ! A9 A(1,4,7) 103.3669 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.581 -DE/DX = 0.0 ! ! A11 A(5,4,7) 119.6439 -DE/DX = 0.0 ! ! A12 A(6,4,7) 119.0685 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.341 -DE/DX = 0.0 ! ! A14 A(4,7,11) 122.0426 -DE/DX = 0.0 ! ! A15 A(8,7,11) 117.3434 -DE/DX = 0.0 ! ! A16 A(1,9,10) 117.341 -DE/DX = 0.0 ! ! A17 A(1,9,14) 122.0426 -DE/DX = 0.0 ! ! A18 A(10,9,14) 117.3434 -DE/DX = 0.0 ! ! A19 A(7,11,12) 119.0927 -DE/DX = 0.0 ! ! A20 A(7,11,13) 119.6654 -DE/DX = 0.0 ! ! A21 A(7,11,14) 103.3059 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.5996 -DE/DX = 0.0 ! ! A23 A(12,11,14) 90.4253 -DE/DX = 0.0 ! ! A24 A(13,11,14) 101.7295 -DE/DX = 0.0 ! ! A25 A(9,14,11) 103.3059 -DE/DX = 0.0 ! ! A26 A(9,14,15) 119.0927 -DE/DX = 0.0 ! ! A27 A(9,14,16) 119.6654 -DE/DX = 0.0 ! ! A28 A(11,14,15) 90.4253 -DE/DX = 0.0 ! ! A29 A(11,14,16) 101.7296 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.5995 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.2541 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0001 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -120.093 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0001 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.2539 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 124.6531 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -124.6529 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 120.0932 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 0.0001 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -167.4975 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 33.4927 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -17.7353 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -176.7452 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 94.3382 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -64.6717 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -94.3382 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 64.6716 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 17.7353 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) 176.7451 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 167.4974 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -33.4927 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 33.4254 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -176.6728 -DE/DX = 0.0 ! ! D24 D(4,7,11,14) -64.6412 -DE/DX = 0.0 ! ! D25 D(8,7,11,12) -167.5652 -DE/DX = 0.0 ! ! D26 D(8,7,11,13) -17.6634 -DE/DX = 0.0 ! ! D27 D(8,7,11,14) 94.3682 -DE/DX = 0.0 ! ! D28 D(1,9,14,11) 64.6411 -DE/DX = 0.0 ! ! D29 D(1,9,14,15) -33.4255 -DE/DX = 0.0 ! ! D30 D(1,9,14,16) 176.6727 -DE/DX = 0.0 ! ! D31 D(10,9,14,11) -94.3683 -DE/DX = 0.0 ! ! D32 D(10,9,14,15) 167.5651 -DE/DX = 0.0 ! ! D33 D(10,9,14,16) 17.6634 -DE/DX = 0.0 ! ! D34 D(7,11,14,9) 0.0001 -DE/DX = 0.0 ! ! D35 D(7,11,14,15) 120.0931 -DE/DX = 0.0 ! ! D36 D(7,11,14,16) -124.6482 -DE/DX = 0.0 ! ! D37 D(12,11,14,9) -120.093 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 0.0001 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 115.2587 -DE/DX = 0.0 ! ! D40 D(13,11,14,9) 124.6484 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -115.2585 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177621 -0.284607 0.046052 2 1 0 -0.030703 0.069136 1.039499 3 1 0 1.179829 -0.094980 -0.295452 4 6 0 -0.918191 1.421897 -0.811492 5 1 0 -0.133765 1.950673 -1.323425 6 1 0 -1.135544 1.789703 0.174889 7 6 0 -1.926694 0.819984 -1.541436 8 1 0 -1.744277 0.648610 -2.590759 9 6 0 -0.512682 -1.382049 -0.434884 10 1 0 -0.146062 -1.840278 -1.340057 11 6 0 -2.921935 0.072791 -0.939657 12 1 0 -3.266816 0.353411 0.038995 13 1 0 -3.657170 -0.423075 -1.548375 14 6 0 -1.824592 -1.636095 -0.080920 15 1 0 -2.161533 -1.367844 0.903947 16 1 0 -2.342178 -2.470904 -0.519316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074928 0.000000 3 H 1.075642 1.809536 0.000000 4 C 2.201894 2.458406 2.639867 0.000000 5 H 2.639868 3.022286 2.639499 1.075642 0.000000 6 H 2.458406 2.220038 3.022284 1.074928 1.809536 7 C 2.858038 3.289344 3.469888 1.382822 2.130864 8 H 3.393723 4.055971 3.791009 2.108597 2.428013 9 C 1.382822 2.124158 2.130864 2.858038 3.469887 10 H 2.108597 3.053106 2.428014 3.393722 3.791007 11 C 3.272095 3.503754 4.155432 2.418987 3.383432 12 H 3.503036 3.399154 4.481692 2.716805 3.771398 13 H 4.155357 4.482257 5.007397 3.383625 4.254370 14 C 2.418987 2.716835 3.383432 3.272096 4.155433 15 H 2.716805 2.573660 3.771399 3.503039 4.481695 16 H 3.383625 3.771554 4.254370 4.155358 5.007396 6 7 8 9 10 6 H 0.000000 7 C 2.124158 0.000000 8 H 3.053106 1.078760 0.000000 9 C 3.289344 2.841273 3.207522 0.000000 10 H 4.055970 3.207522 3.211404 1.078760 0.000000 11 C 2.716835 1.382367 2.108218 2.859345 3.394941 12 H 2.573660 2.124001 3.053010 3.289626 4.056250 13 H 3.771555 2.130678 2.427804 3.470922 3.792063 14 C 3.503757 2.859345 3.394940 1.382367 2.108218 15 H 3.399159 3.289627 4.056250 2.124001 3.053010 16 H 4.482260 3.470922 3.792061 2.130678 2.427804 11 12 13 14 15 11 C 0.000000 12 H 1.074919 0.000000 13 H 1.075635 1.809710 0.000000 14 C 2.204968 2.460187 2.642572 0.000000 15 H 2.460187 2.220926 3.023806 1.074919 0.000000 16 H 2.642572 3.023809 2.642304 1.075635 1.809710 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100946 -1.209510 0.177174 2 1 0 -1.110017 -1.286880 1.249276 3 1 0 -1.319747 -2.127197 -0.339529 4 6 0 1.100949 -1.209508 0.177172 5 1 0 1.319752 -2.127194 -0.339532 6 1 0 1.110021 -1.286880 1.249274 7 6 0 1.420637 0.000051 -0.411862 8 1 0 1.605702 0.000019 -1.474629 9 6 0 -1.420637 0.000048 -0.411862 10 1 0 -1.605702 0.000014 -1.474629 11 6 0 1.102482 1.209479 0.177206 12 1 0 1.110461 1.286779 1.249312 13 1 0 1.321150 2.127176 -0.339522 14 6 0 -1.102485 1.209477 0.177205 15 1 0 -1.110465 1.286780 1.249311 16 1 0 -1.321154 2.127172 -0.339525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5184908 3.5943086 2.3073704 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.22776 -11.22770 -11.22764 -11.22758 -11.21010 Alpha occ. eigenvalues -- -11.21006 -1.08438 -1.03762 -0.93778 -0.87835 Alpha occ. eigenvalues -- -0.77275 -0.72688 -0.65683 -0.62453 -0.60762 Alpha occ. eigenvalues -- -0.56390 -0.53865 -0.51948 -0.50794 -0.48158 Alpha occ. eigenvalues -- -0.47838 -0.30058 -0.29550 Alpha virt. eigenvalues -- 0.14726 0.15099 0.23872 0.26219 0.27692 Alpha virt. eigenvalues -- 0.29026 0.31355 0.32914 0.33812 0.35185 Alpha virt. eigenvalues -- 0.36862 0.39023 0.39845 0.42440 0.49782 Alpha virt. eigenvalues -- 0.53751 0.59480 0.67102 0.70178 0.75213 Alpha virt. eigenvalues -- 0.75461 0.76357 0.81336 0.81775 0.84784 Alpha virt. eigenvalues -- 0.86620 0.90161 0.91961 0.96364 0.98574 Alpha virt. eigenvalues -- 1.03355 1.05505 1.10039 1.13473 1.14677 Alpha virt. eigenvalues -- 1.16387 1.17404 1.17956 1.18618 1.20855 Alpha virt. eigenvalues -- 1.22809 1.23331 1.25833 1.31329 1.35171 Alpha virt. eigenvalues -- 1.37199 1.45900 1.46775 1.54512 1.70245 Alpha virt. eigenvalues -- 1.79559 1.80813 1.80816 1.88266 1.93854 Alpha virt. eigenvalues -- 2.03049 2.08692 2.11029 2.16774 2.19563 Alpha virt. eigenvalues -- 2.28573 2.35035 2.37221 2.38724 2.39397 Alpha virt. eigenvalues -- 2.39828 2.46897 2.52192 2.59868 2.61068 Alpha virt. eigenvalues -- 2.64450 2.67570 2.70528 2.86640 2.87559 Alpha virt. eigenvalues -- 2.92700 2.94339 3.13796 3.19192 3.23819 Alpha virt. eigenvalues -- 3.28656 4.55758 4.69910 4.73717 4.82167 Alpha virt. eigenvalues -- 4.85492 4.96838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139887 0.397718 0.393603 0.114080 -0.009116 -0.017084 2 H 0.397718 0.506912 -0.028550 -0.017084 0.000430 -0.002751 3 H 0.393603 -0.028550 0.496372 -0.009116 -0.000322 0.000430 4 C 0.114080 -0.017084 -0.009116 5.139887 0.393603 0.397718 5 H -0.009116 0.000430 -0.000322 0.393603 0.496372 -0.028550 6 H -0.017084 -0.002751 0.000430 0.397718 -0.028550 0.506912 7 C -0.030383 -0.000565 0.000235 0.539294 -0.034966 -0.042049 8 H 0.000391 -0.000018 -0.000004 -0.044435 -0.003733 0.003534 9 C 0.539295 -0.042049 -0.034966 -0.030383 0.000235 -0.000565 10 H -0.044435 0.003534 -0.003733 0.000391 -0.000004 -0.000018 11 C -0.027463 0.000923 0.000239 -0.059786 0.003783 -0.002318 12 H 0.000920 -0.000135 -0.000010 -0.002323 -0.000063 0.002227 13 H 0.000238 -0.000010 -0.000002 0.003779 -0.000118 -0.000063 14 C -0.059786 -0.002318 0.003783 -0.027463 0.000239 0.000923 15 H -0.002323 0.002227 -0.000063 0.000920 -0.000010 -0.000135 16 H 0.003779 -0.000063 -0.000118 0.000238 -0.000002 -0.000010 7 8 9 10 11 12 1 C -0.030383 0.000391 0.539295 -0.044435 -0.027463 0.000920 2 H -0.000565 -0.000018 -0.042049 0.003534 0.000923 -0.000135 3 H 0.000235 -0.000004 -0.034966 -0.003733 0.000239 -0.000010 4 C 0.539294 -0.044435 -0.030383 0.000391 -0.059786 -0.002323 5 H -0.034966 -0.003733 0.000235 -0.000004 0.003783 -0.000063 6 H -0.042049 0.003534 -0.000565 -0.000018 -0.002318 0.002227 7 C 4.886111 0.403835 -0.059812 -0.000599 0.540853 -0.042089 8 H 0.403835 0.520285 -0.000599 0.000030 -0.044412 0.003536 9 C -0.059812 -0.000599 4.886111 0.403835 -0.030226 -0.000574 10 H -0.000599 0.000030 0.403835 0.520285 0.000384 -0.000018 11 C 0.540853 -0.044412 -0.030226 0.000384 5.139673 0.397761 12 H -0.042089 0.003536 -0.000574 -0.000018 0.397761 0.506850 13 H -0.034969 -0.003737 0.000231 -0.000003 0.393622 -0.028583 14 C -0.030226 0.000384 0.540853 -0.044412 0.112137 -0.016934 15 H -0.000574 -0.000018 -0.042089 0.003536 -0.016934 -0.002737 16 H 0.000231 -0.000003 -0.034970 -0.003737 -0.008960 0.000423 13 14 15 16 1 C 0.000238 -0.059786 -0.002323 0.003779 2 H -0.000010 -0.002318 0.002227 -0.000063 3 H -0.000002 0.003783 -0.000063 -0.000118 4 C 0.003779 -0.027463 0.000920 0.000238 5 H -0.000118 0.000239 -0.000010 -0.000002 6 H -0.000063 0.000923 -0.000135 -0.000010 7 C -0.034969 -0.030226 -0.000574 0.000231 8 H -0.003737 0.000384 -0.000018 -0.000003 9 C 0.000231 0.540853 -0.042089 -0.034970 10 H -0.000003 -0.044412 0.003536 -0.003737 11 C 0.393622 0.112137 -0.016934 -0.008960 12 H -0.028583 -0.016934 -0.002737 0.000423 13 H 0.496281 -0.008960 0.000423 -0.000318 14 C -0.008960 5.139673 0.397761 0.393622 15 H 0.000423 0.397761 0.506850 -0.028583 16 H -0.000318 0.393622 -0.028583 0.496281 Mulliken atomic charges: 1 1 C -0.399319 2 H 0.181798 3 H 0.182222 4 C -0.399319 5 H 0.182222 6 H 0.181798 7 C -0.094327 8 H 0.164962 9 C -0.094327 10 H 0.164962 11 C -0.399274 12 H 0.181749 13 H 0.182190 14 C -0.399274 15 H 0.181749 16 H 0.182190 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035299 4 C -0.035299 7 C 0.070635 9 C 0.070635 11 C -0.035336 14 C -0.035336 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 600.2924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0009 Z= 0.1133 Tot= 0.1133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8522 YY= -35.6491 ZZ= -35.8419 XY= 0.0000 XZ= 0.0000 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4044 YY= 2.7986 ZZ= 2.6058 XY= 0.0000 XZ= 0.0000 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0126 ZZZ= 1.3168 XYY= 0.0000 XXY= -0.0077 XXZ= -2.7031 XZZ= 0.0000 YZZ= 0.0009 YYZ= -1.4477 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.3131 YYYY= -312.6915 ZZZZ= -91.9035 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0032 ZZZX= 0.0000 ZZZY= 0.0028 XXYY= -119.4898 XXZZ= -78.9813 YYZZ= -69.1453 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.267318749009D+02 E-N=-9.952820483951D+02 KE= 2.327486697040D+02 1|1|UNPC-CHWS-LAP69|FOpt|RHF|6-31G(d)|C6H10|MTS110|26-Oct-2012|0||# op t rhf/6-31g(d) scrf=check guess=tcheck genchk geom=allcheck||MS_15_hex adiene_boat_QST2_OPT_FREQ_react||0,1|C,0.1776209575,-0.284606805,0.046 0519052|H,-0.0307033335,0.0691363131,1.0394992958|H,1.1798292732,-0.09 49796732,-0.295452353|C,-0.9181913048,1.4218965312,-0.8114916126|H,-0. 1337650187,1.9506728962,-1.3234253026|H,-1.1355436533,1.7897025185,0.1 748894515|C,-1.9266937902,0.8199837357,-1.541436445|H,-1.7442765898,0. 6486103016,-2.5907587682|C,-0.5126817365,-1.3820486118,-0.4348839051|H ,-0.1460615259,-1.8402780547,-1.3400566099|C,-2.9219349109,0.072791217 1,-0.9396573235|H,-3.2668162535,0.3534109988,0.0389945694|H,-3.6571699 202,-0.4230748132,-1.5483754753|C,-1.8245924328,-1.636094794,-0.080919 6765|H,-2.161533147,-1.3678443851,0.9039472042|H,-2.3421777937,-2.4709 035453,-0.5193158444||Version=EM64W-G09RevC.01|State=1-A|HF=-232.87839 53|RMSD=8.960e-009|RMSF=1.334e-004|Dipole=-0.011219,0.0133943,0.040990 9|Quadrupole=0.5614017,-1.5956846,1.034283,2.3630954,-1.1493441,1.8008 386|PG=C01 [X(C6H10)]||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 15:00:27 2012.