Entering Link 1 = C:\G09W\l1.exe PID= 4124. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 18-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Cope TS \hf\Chair\ew109_chairTS_postIRC_opt.chk --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; ------------ chair ts IRC ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.51382 -0.00246 -0.27938 H -1.93024 0.1405 -1.26179 C -0.73018 1.16001 0.27643 H -1.20825 2.09415 0.00082 H -0.69878 1.11134 1.35905 C -1.65765 -1.16051 0.32859 H -2.18959 -1.97622 -0.12284 H -1.24205 -1.34334 1.30157 C 1.51317 -0.00164 0.27988 H 1.92899 0.1414 1.26249 C 0.72973 1.16041 -0.27643 H 1.20718 2.09473 -0.00077 H 0.69892 1.11135 -1.35923 C 1.65871 -1.1604 -0.32908 H 2.19053 -1.97585 0.12267 H 1.24384 -1.34296 -1.30209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0766 estimate D2E/DX2 ! ! R2 R(1,3) 1.5081 estimate D2E/DX2 ! ! R3 R(1,6) 1.3158 estimate D2E/DX2 ! ! R4 R(3,4) 1.085 estimate D2E/DX2 ! ! R5 R(3,5) 1.0842 estimate D2E/DX2 ! ! R6 R(3,11) 1.5611 estimate D2E/DX2 ! ! R7 R(6,7) 1.0734 estimate D2E/DX2 ! ! R8 R(6,8) 1.0737 estimate D2E/DX2 ! ! R9 R(9,10) 1.0765 estimate D2E/DX2 ! ! R10 R(9,11) 1.5078 estimate D2E/DX2 ! ! R11 R(9,14) 1.3171 estimate D2E/DX2 ! ! R12 R(11,12) 1.0849 estimate D2E/DX2 ! ! R13 R(11,13) 1.0844 estimate D2E/DX2 ! ! R14 R(14,15) 1.0733 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.7824 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7506 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.396 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.9429 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.394 estimate D2E/DX2 ! ! A6 A(1,3,11) 110.8316 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.763 estimate D2E/DX2 ! ! A8 A(4,3,11) 108.7771 estimate D2E/DX2 ! ! A9 A(5,3,11) 109.0606 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.9163 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.7526 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3295 estimate D2E/DX2 ! ! A13 A(10,9,11) 115.7885 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.7509 estimate D2E/DX2 ! ! A15 A(11,9,14) 124.3925 estimate D2E/DX2 ! ! A16 A(3,11,9) 110.7959 estimate D2E/DX2 ! ! A17 A(3,11,12) 108.7728 estimate D2E/DX2 ! ! A18 A(3,11,13) 109.0905 estimate D2E/DX2 ! ! A19 A(9,11,12) 109.9572 estimate D2E/DX2 ! ! A20 A(9,11,13) 110.3837 estimate D2E/DX2 ! ! A21 A(12,11,13) 107.7706 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.9117 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.7375 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3489 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 38.2269 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 156.9869 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -82.0667 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -144.8574 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -26.0974 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 94.849 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -0.5212 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 178.9993 estimate D2E/DX2 ! ! D9 D(3,1,6,7) -177.3223 estimate D2E/DX2 ! ! D10 D(3,1,6,8) 2.1982 estimate D2E/DX2 ! ! D11 D(1,3,11,9) -68.9135 estimate D2E/DX2 ! ! D12 D(1,3,11,12) 170.1086 estimate D2E/DX2 ! ! D13 D(1,3,11,13) 52.802 estimate D2E/DX2 ! ! D14 D(4,3,11,9) 170.1013 estimate D2E/DX2 ! ! D15 D(4,3,11,12) 49.1234 estimate D2E/DX2 ! ! D16 D(4,3,11,13) -68.1832 estimate D2E/DX2 ! ! D17 D(5,3,11,9) 52.818 estimate D2E/DX2 ! ! D18 D(5,3,11,12) -68.1598 estimate D2E/DX2 ! ! D19 D(5,3,11,13) 174.5336 estimate D2E/DX2 ! ! D20 D(10,9,11,3) -82.048 estimate D2E/DX2 ! ! D21 D(10,9,11,12) 38.2267 estimate D2E/DX2 ! ! D22 D(10,9,11,13) 156.9985 estimate D2E/DX2 ! ! D23 D(14,9,11,3) 94.9309 estimate D2E/DX2 ! ! D24 D(14,9,11,12) -144.7944 estimate D2E/DX2 ! ! D25 D(14,9,11,13) -26.0225 estimate D2E/DX2 ! ! D26 D(10,9,14,15) -0.4614 estimate D2E/DX2 ! ! D27 D(10,9,14,16) 179.0065 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -177.3282 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 2.1397 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513820 -0.002461 -0.279379 2 1 0 -1.930239 0.140499 -1.261792 3 6 0 -0.730180 1.160006 0.276431 4 1 0 -1.208248 2.094151 0.000817 5 1 0 -0.698779 1.111339 1.359049 6 6 0 -1.657654 -1.160509 0.328585 7 1 0 -2.189595 -1.976220 -0.122844 8 1 0 -1.242052 -1.343345 1.301572 9 6 0 1.513167 -0.001640 0.279878 10 1 0 1.928989 0.141396 1.262490 11 6 0 0.729732 1.160409 -0.276426 12 1 0 1.207183 2.094732 -0.000766 13 1 0 0.698925 1.111348 -1.359231 14 6 0 1.658711 -1.160396 -0.329076 15 1 0 2.190531 -1.975855 0.122666 16 1 0 1.243841 -1.342957 -1.302086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076558 0.000000 3 C 1.508094 2.201287 0.000000 4 H 2.137210 2.435612 1.084960 0.000000 5 H 2.142262 3.054149 1.084166 1.752219 0.000000 6 C 1.315820 2.072733 2.499544 3.301849 2.672562 7 H 2.092104 2.417637 3.482130 4.188825 3.735178 8 H 2.090749 3.040761 2.753124 3.675525 2.514741 9 C 3.078217 3.775446 2.526270 3.446203 2.701118 10 H 3.775048 4.611468 3.013480 3.904783 2.802727 11 C 2.527014 3.014400 1.561087 2.168987 2.172056 12 H 3.446695 3.905461 2.168854 2.415432 2.539459 13 H 2.702386 2.804379 2.172578 2.540264 3.056570 14 C 3.377608 3.929739 3.384923 4.349754 3.683518 15 H 4.216413 4.834917 4.288102 5.303913 4.405396 16 H 3.232268 3.503862 3.557147 4.418598 4.108404 6 7 8 9 10 6 C 0.000000 7 H 1.073375 0.000000 8 H 1.073712 1.824097 0.000000 9 C 3.376308 4.215637 3.230366 0.000000 10 H 3.928250 4.833858 3.501641 1.076519 0.000000 11 C 3.384126 4.287715 3.556233 1.507847 2.201106 12 H 4.348834 5.303363 4.417603 2.137093 2.435640 13 H 3.682868 4.405142 4.107649 2.142058 3.054061 14 C 3.380946 3.939233 3.332703 1.317089 2.073836 15 H 3.939000 4.387001 3.684089 2.093098 2.418750 16 H 3.333324 3.685121 3.599820 2.091478 3.041345 11 12 13 14 15 11 C 0.000000 12 H 1.084854 0.000000 13 H 1.084354 1.752369 0.000000 14 C 2.500382 3.302654 2.672681 0.000000 15 H 3.482723 4.189497 3.735201 1.073255 0.000000 16 H 2.753748 3.675933 2.514718 1.073403 1.823925 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 -1.499188 -0.003237 -0.349509 2 1 0 -1.869460 0.139559 -1.350251 3 6 0 -0.742358 1.159374 0.242006 4 1 0 -1.207167 2.093439 -0.055676 5 1 0 -0.761359 1.110848 1.324919 6 6 0 -1.671052 -1.161221 0.251257 7 1 0 -2.181341 -1.977039 -0.224325 8 1 0 -1.301154 -1.343894 1.242551 9 6 0 1.498500 -0.002062 0.349979 10 1 0 1.868142 0.141138 1.350855 11 6 0 0.741695 1.159843 -0.242326 12 1 0 1.205722 2.094246 0.055126 13 1 0 0.761305 1.110641 -1.325386 14 6 0 1.672321 -1.160881 -0.251391 15 1 0 2.182618 -1.976233 0.224713 16 1 0 1.303187 -1.343605 -1.242627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8690767 2.8936446 2.0555058 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3871229554 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689067174 A.U. after 11 cycles Convg = 0.5348D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16713 -11.16707 -11.16606 -11.16581 -11.15323 Alpha occ. eigenvalues -- -11.15299 -1.09835 -1.04313 -0.97388 -0.86582 Alpha occ. eigenvalues -- -0.75487 -0.75040 -0.65456 -0.63500 -0.60147 Alpha occ. eigenvalues -- -0.57788 -0.55868 -0.51375 -0.51096 -0.46723 Alpha occ. eigenvalues -- -0.46527 -0.35822 -0.35307 Alpha virt. eigenvalues -- 0.18962 0.19205 0.29230 0.29410 0.30630 Alpha virt. eigenvalues -- 0.33066 0.33344 0.35385 0.36642 0.37912 Alpha virt. eigenvalues -- 0.38608 0.38627 0.44006 0.50818 0.52518 Alpha virt. eigenvalues -- 0.59161 0.60626 0.86140 0.86996 0.92917 Alpha virt. eigenvalues -- 0.93012 0.96367 1.02364 1.04613 1.05381 Alpha virt. eigenvalues -- 1.07323 1.09082 1.12004 1.12620 1.18654 Alpha virt. eigenvalues -- 1.19776 1.20410 1.29518 1.30971 1.34816 Alpha virt. eigenvalues -- 1.34917 1.36997 1.39688 1.40428 1.44739 Alpha virt. eigenvalues -- 1.45517 1.53248 1.59267 1.62651 1.66981 Alpha virt. eigenvalues -- 1.74380 1.78667 1.97660 2.13381 2.35575 Alpha virt. eigenvalues -- 2.51023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.289708 0.401058 0.277931 -0.044748 -0.047776 0.539972 2 H 0.401058 0.461400 -0.039553 -0.001688 0.002149 -0.042044 3 C 0.277931 -0.039553 5.453763 0.387480 0.391632 -0.084888 4 H -0.044748 -0.001688 0.387480 0.503567 -0.023618 0.002380 5 H -0.047776 0.002149 0.391632 -0.023618 0.496605 0.000850 6 C 0.539972 -0.042044 -0.084888 0.002380 0.000850 5.188145 7 H -0.051192 -0.002182 0.002567 -0.000055 0.000031 0.395811 8 H -0.053694 0.002309 -0.002210 0.000044 0.001991 0.399471 9 C -0.005926 0.000073 -0.094164 0.003897 -0.002059 -0.000474 10 H 0.000074 0.000003 0.000767 -0.000043 0.001058 -0.000021 11 C -0.093981 0.000766 0.242344 -0.042093 -0.041943 0.000022 12 H 0.003890 -0.000043 -0.042115 -0.001543 -0.000707 -0.000040 13 H -0.002052 0.001054 -0.041860 -0.000710 0.002856 0.000317 14 C -0.000474 -0.000021 0.000017 -0.000040 0.000316 -0.000023 15 H 0.000027 0.000000 -0.000063 0.000001 -0.000001 0.000138 16 H 0.000820 0.000049 -0.000052 0.000001 0.000020 0.000584 7 8 9 10 11 12 1 C -0.051192 -0.053694 -0.005926 0.000074 -0.093981 0.003890 2 H -0.002182 0.002309 0.000073 0.000003 0.000766 -0.000043 3 C 0.002567 -0.002210 -0.094164 0.000767 0.242344 -0.042115 4 H -0.000055 0.000044 0.003897 -0.000043 -0.042093 -0.001543 5 H 0.000031 0.001991 -0.002059 0.001058 -0.041943 -0.000707 6 C 0.395811 0.399471 -0.000474 -0.000021 0.000022 -0.000040 7 H 0.470595 -0.021762 0.000027 0.000000 -0.000063 0.000001 8 H -0.021762 0.465416 0.000824 0.000050 -0.000051 0.000001 9 C 0.000027 0.000824 5.289828 0.400970 0.277638 -0.044761 10 H 0.000000 0.000050 0.400970 0.461373 -0.039611 -0.001684 11 C -0.000063 -0.000051 0.277638 -0.039611 5.453956 0.387497 12 H 0.000001 0.000001 -0.044761 -0.001684 0.387497 0.503480 13 H -0.000001 0.000021 -0.047788 0.002151 0.391637 -0.023599 14 C 0.000138 0.000586 0.540216 -0.041924 -0.084722 0.002372 15 H -0.000001 0.000010 -0.051084 -0.002160 0.002559 -0.000055 16 H 0.000010 0.000019 -0.053614 0.002301 -0.002183 0.000043 13 14 15 16 1 C -0.002052 -0.000474 0.000027 0.000820 2 H 0.001054 -0.000021 0.000000 0.000049 3 C -0.041860 0.000017 -0.000063 -0.000052 4 H -0.000710 -0.000040 0.000001 0.000001 5 H 0.002856 0.000316 -0.000001 0.000020 6 C 0.000317 -0.000023 0.000138 0.000584 7 H -0.000001 0.000138 -0.000001 0.000010 8 H 0.000021 0.000586 0.000010 0.000019 9 C -0.047788 0.540216 -0.051084 -0.053614 10 H 0.002151 -0.041924 -0.002160 0.002301 11 C 0.391637 -0.084722 0.002559 -0.002183 12 H -0.023599 0.002372 -0.000055 0.000043 13 H 0.496539 0.000835 0.000031 0.001988 14 C 0.000835 5.188014 0.395708 0.399392 15 H 0.000031 0.395708 0.470539 -0.021774 16 H 0.001988 0.399392 -0.021774 0.465349 Mulliken atomic charges: 1 1 C -0.213637 2 H 0.216668 3 C -0.451596 4 H 0.217170 5 H 0.218596 6 C -0.400199 7 H 0.206077 8 H 0.206974 9 C -0.213604 10 H 0.216698 11 C -0.451773 12 H 0.217264 13 H 0.218581 14 C -0.400388 15 H 0.206126 16 H 0.207043 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003030 3 C -0.015829 6 C 0.012852 9 C 0.003093 11 C -0.015928 14 C 0.012782 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 655.6269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.2674 Z= 0.0002 Tot= 0.2674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2492 YY= -37.0062 ZZ= -37.1139 XY= -0.0009 XZ= 2.0548 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4595 YY= 1.7836 ZZ= 1.6759 XY= -0.0009 XZ= 2.0548 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0188 YYY= -1.6184 ZZZ= -0.0006 XYY= 0.0039 XXY= -2.8608 XXZ= -0.0032 XZZ= 0.0028 YZZ= -0.4551 YYZ= 0.0004 XYZ= 0.3885 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -546.7547 YYYY= -296.3570 ZZZZ= -90.2712 XXXY= -0.0175 XXXZ= 17.9396 YYYX= 0.0021 YYYZ= 0.0028 ZZZX= 3.4471 ZZZY= 0.0058 XXYY= -122.3133 XXZZ= -96.6588 YYZZ= -66.8313 XXYZ= 0.0049 YYXZ= 2.6559 ZZXY= -0.0001 N-N= 2.233871229554D+02 E-N=-9.851304358926D+02 KE= 2.312876878575D+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 -0.000554054 0.000286957 0.000095327 2 1 0.000012593 0.000051078 -0.000018391 3 6 0.000196133 -0.000686636 0.000447355 4 1 -0.000085108 0.000065672 0.000137324 5 1 0.000164332 -0.000109029 -0.000019545 6 6 -0.002373864 0.000453757 0.000291616 7 1 -0.000393136 -0.000031289 -0.000088514 8 1 -0.000398188 0.000018731 -0.000076464 9 6 0.000972707 -0.001207621 -0.000913030 10 1 -0.000021592 -0.000004530 0.000047010 11 6 -0.000353306 -0.000830023 -0.000644913 12 1 0.000124979 0.000116169 -0.000118488 13 1 -0.000207697 -0.000075138 0.000158015 14 6 0.002136981 0.002014578 0.000703992 15 1 0.000449677 -0.000063988 0.000131405 16 1 0.000329543 0.000001310 -0.000132699 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373864 RMS 0.000669166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009456946 RMS 0.002266173 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00659 0.00662 0.01720 0.01726 Eigenvalues --- 0.03186 0.03186 0.03202 0.03202 0.04264 Eigenvalues --- 0.04268 0.05465 0.05466 0.09007 0.09011 Eigenvalues --- 0.12616 0.12620 0.15986 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21947 0.21947 Eigenvalues --- 0.22003 0.22004 0.26730 0.31543 0.31568 Eigenvalues --- 0.35402 0.35414 0.35473 0.35496 0.36413 Eigenvalues --- 0.36418 0.36765 0.36803 0.36807 0.36822 Eigenvalues --- 0.62662 0.62984 RFO step: Lambda=-4.23813971D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.20494076 RMS(Int)= 0.00577502 Iteration 2 RMS(Cart)= 0.01201199 RMS(Int)= 0.00033002 Iteration 3 RMS(Cart)= 0.00005758 RMS(Int)= 0.00032851 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03440 0.00002 0.00000 0.00005 0.00005 2.03445 R2 2.84988 0.00125 0.00000 0.00391 0.00391 2.85380 R3 2.48654 0.00002 0.00000 0.00003 0.00003 2.48657 R4 2.05028 0.00006 0.00000 0.00017 0.00017 2.05044 R5 2.04878 -0.00001 0.00000 -0.00003 -0.00003 2.04875 R6 2.95003 0.00348 0.00000 0.01282 0.01282 2.96285 R7 2.02838 0.00026 0.00000 0.00069 0.00069 2.02907 R8 2.02902 -0.00023 0.00000 -0.00061 -0.00061 2.02841 R9 2.03433 0.00003 0.00000 0.00009 0.00009 2.03442 R10 2.84942 0.00138 0.00000 0.00431 0.00431 2.85373 R11 2.48894 -0.00172 0.00000 -0.00273 -0.00273 2.48621 R12 2.05008 0.00012 0.00000 0.00035 0.00035 2.05042 R13 2.04913 -0.00015 0.00000 -0.00041 -0.00041 2.04872 R14 2.02816 0.00033 0.00000 0.00088 0.00088 2.02904 R15 2.02844 -0.00001 0.00000 -0.00002 -0.00002 2.02842 A1 2.02078 -0.00152 0.00000 -0.00618 -0.00666 2.01413 A2 2.09004 -0.00134 0.00000 -0.00476 -0.00523 2.08481 A3 2.17112 0.00293 0.00000 0.01360 0.01312 2.18424 A4 1.91887 -0.00357 0.00000 -0.02955 -0.02907 1.88979 A5 1.92674 -0.00194 0.00000 0.00987 0.00889 1.93563 A6 1.93438 0.00931 0.00000 0.04548 0.04508 1.97946 A7 1.88082 0.00123 0.00000 -0.00732 -0.00730 1.87352 A8 1.89852 -0.00360 0.00000 -0.02889 -0.02846 1.87006 A9 1.90347 -0.00169 0.00000 0.00858 0.00765 1.91112 A10 2.12784 -0.00026 0.00000 -0.00153 -0.00156 2.12628 A11 2.12498 0.00026 0.00000 0.00162 0.00159 2.12658 A12 2.03033 0.00000 0.00000 0.00001 -0.00002 2.03031 A13 2.02089 -0.00146 0.00000 -0.00586 -0.00632 2.01457 A14 2.09005 -0.00138 0.00000 -0.00505 -0.00551 2.08454 A15 2.17106 0.00290 0.00000 0.01346 0.01301 2.18407 A16 1.93375 0.00946 0.00000 0.04618 0.04578 1.97954 A17 1.89844 -0.00362 0.00000 -0.02893 -0.02850 1.86995 A18 1.90399 -0.00178 0.00000 0.00803 0.00709 1.91108 A19 1.91912 -0.00363 0.00000 -0.02979 -0.02930 1.88981 A20 1.92656 -0.00194 0.00000 0.01010 0.00912 1.93568 A21 1.88095 0.00125 0.00000 -0.00743 -0.00742 1.87353 A22 2.12776 -0.00028 0.00000 -0.00168 -0.00172 2.12604 A23 2.12472 0.00026 0.00000 0.00163 0.00160 2.12632 A24 2.03067 0.00002 0.00000 0.00017 0.00014 2.03081 D1 0.66719 0.00079 0.00000 0.06683 0.06674 0.73393 D2 2.73994 -0.00112 0.00000 0.04549 0.04529 2.78522 D3 -1.43233 0.00163 0.00000 0.09295 0.09325 -1.33908 D4 -2.52824 0.00203 0.00000 0.12431 0.12421 -2.40403 D5 -0.45548 0.00012 0.00000 0.10296 0.10275 -0.35273 D6 1.65543 0.00287 0.00000 0.15042 0.15072 1.80615 D7 -0.00910 0.00040 0.00000 0.02298 0.02299 0.01389 D8 3.12413 0.00091 0.00000 0.03719 0.03719 -3.12187 D9 -3.09486 -0.00089 0.00000 -0.03662 -0.03662 -3.13148 D10 0.03837 -0.00038 0.00000 -0.02241 -0.02242 0.01595 D11 -1.20277 -0.00296 0.00000 -0.15614 -0.15666 -1.35943 D12 2.96896 -0.00202 0.00000 -0.12935 -0.12952 2.83943 D13 0.92157 -0.00048 0.00000 -0.10861 -0.10870 0.81287 D14 2.96883 -0.00202 0.00000 -0.12923 -0.12940 2.83942 D15 0.85737 -0.00109 0.00000 -0.10245 -0.10227 0.75510 D16 -1.19002 0.00045 0.00000 -0.08170 -0.08145 -1.27147 D17 0.92185 -0.00052 0.00000 -0.10898 -0.10907 0.81278 D18 -1.18961 0.00041 0.00000 -0.08220 -0.08193 -1.27154 D19 3.04619 0.00195 0.00000 -0.06145 -0.06111 2.98507 D20 -1.43201 0.00163 0.00000 0.09306 0.09337 -1.33864 D21 0.66718 0.00081 0.00000 0.06720 0.06710 0.73429 D22 2.74014 -0.00110 0.00000 0.04571 0.04549 2.78563 D23 1.65686 0.00283 0.00000 0.14921 0.14952 1.80638 D24 -2.52714 0.00202 0.00000 0.12335 0.12326 -2.40388 D25 -0.45418 0.00011 0.00000 0.10186 0.10164 -0.35253 D26 -0.00805 0.00037 0.00000 0.02180 0.02180 0.01375 D27 3.12425 0.00092 0.00000 0.03712 0.03712 -3.12181 D28 -3.09496 -0.00089 0.00000 -0.03644 -0.03644 -3.13140 D29 0.03735 -0.00034 0.00000 -0.02112 -0.02112 0.01623 Item Value Threshold Converged? Maximum Force 0.009457 0.000450 NO RMS Force 0.002266 0.000300 NO Maximum Displacement 0.709585 0.001800 NO RMS Displacement 0.204545 0.001200 NO Predicted change in Energy=-2.676247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.614044 0.004145 -0.262994 2 1 0 -2.006640 0.200337 -1.246057 3 6 0 -0.722169 1.082156 0.305377 4 1 0 -1.165851 2.045863 0.077906 5 1 0 -0.658525 1.002316 1.384710 6 6 0 -1.931929 -1.116603 0.348800 7 1 0 -2.565091 -1.852372 -0.110182 8 1 0 -1.576912 -1.343259 1.336097 9 6 0 1.614128 0.004788 0.263031 10 1 0 2.006578 0.200656 1.246198 11 6 0 0.721828 1.082346 -0.305438 12 1 0 1.165082 2.046261 -0.078062 13 1 0 0.658158 1.002391 -1.384744 14 6 0 1.932442 -1.115590 -0.348814 15 1 0 2.565836 -1.851035 0.110322 16 1 0 1.577621 -1.341902 -1.336263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076585 0.000000 3 C 1.510164 2.198731 0.000000 4 H 2.117947 2.421935 1.085048 0.000000 5 H 2.150416 3.062927 1.084151 1.747600 0.000000 6 C 1.315834 2.069657 2.509969 3.265187 2.680389 7 H 2.091530 2.411575 3.490058 4.146021 3.744188 8 H 2.091403 3.038893 2.770488 3.638428 2.519429 9 C 3.270749 3.927537 2.573091 3.453773 2.723633 10 H 3.927490 4.724113 3.017986 3.851493 2.786506 11 C 2.573055 3.017820 1.567871 2.153752 2.183661 12 H 3.453691 3.851164 2.153657 2.336146 2.560286 13 H 2.723549 2.786337 2.183615 2.560311 3.066518 14 C 3.720045 4.248891 3.507850 4.447055 3.768785 15 H 4.588296 5.191862 4.410514 5.395587 4.490232 16 H 3.626359 3.903020 3.722912 4.582954 4.230769 6 7 8 9 10 6 C 0.000000 7 H 1.073739 0.000000 8 H 1.073389 1.824120 0.000000 9 C 3.720134 4.588486 3.626492 0.000000 10 H 4.248803 5.191805 3.902967 1.076568 0.000000 11 C 3.507966 4.410729 3.723224 1.510128 2.198984 12 H 4.447179 5.395791 4.583364 2.117923 2.422403 13 H 3.768801 4.490381 4.230909 2.150408 3.063147 14 C 3.926835 4.563726 3.899529 1.315646 2.069314 15 H 4.563568 5.135663 4.350026 2.091207 2.410896 16 H 3.899634 4.350393 4.134319 2.091088 3.038519 11 12 13 14 15 11 C 0.000000 12 H 1.085038 0.000000 13 H 1.084135 1.747586 0.000000 14 C 2.509659 3.264881 2.680074 0.000000 15 H 3.489692 4.145663 3.743861 1.073719 0.000000 16 H 2.769831 3.637707 2.518625 1.073393 1.824389 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 -1.594039 0.009862 -0.365317 2 1 0 -1.923137 0.206206 -1.371388 3 6 0 -0.739927 1.087614 0.258812 4 1 0 -1.167968 2.051446 0.003594 5 1 0 -0.745218 1.007700 1.340001 6 6 0 -1.950551 -1.110837 0.224896 7 1 0 -2.553360 -1.846420 -0.273554 8 1 0 -1.659233 -1.337637 1.232796 9 6 0 1.594047 0.009650 0.365369 10 1 0 1.923091 0.205365 1.371562 11 6 0 0.740061 1.087466 -0.258736 12 1 0 1.168167 2.051256 -0.003507 13 1 0 0.745285 1.007584 -1.339911 14 6 0 1.950424 -1.110777 -0.225023 15 1 0 2.553084 -1.846409 0.273494 16 1 0 1.659197 -1.336947 -1.233094 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2786473 2.3827973 1.8408353 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0511239585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689871383 A.U. after 12 cycles Convg = 0.4778D-08 -V/T = 2.0019 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 0.002505756 -0.000654572 0.000741496 2 1 0.001642968 -0.000509042 -0.000887921 3 6 0.002102738 0.001401273 -0.001715967 4 1 -0.000512933 0.001009199 0.001018152 5 1 0.000567367 -0.001465187 -0.000254189 6 6 -0.000487150 0.000376815 0.000272583 7 1 -0.000018950 0.000215115 0.000088810 8 1 0.000828942 -0.000385422 0.000273155 9 6 -0.002579319 -0.000503024 -0.000638096 10 1 -0.001663345 -0.000450286 0.000898827 11 6 -0.002109819 0.001464481 0.001765120 12 1 0.000522939 0.001019405 -0.001023957 13 1 -0.000557223 -0.001472345 0.000244385 14 6 0.000544251 0.000218604 -0.000389105 15 1 0.000020306 0.000174391 -0.000128745 16 1 -0.000806529 -0.000439405 -0.000264549 ------------------------------------------------------------------- Cartesian Forces: Max 0.002579319 RMS 0.001058312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006982788 RMS 0.001810079 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.04D-04 DEPred=-2.68D-03 R= 3.00D-01 Trust test= 3.00D-01 RLast= 5.02D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00604 0.00661 0.01718 0.01791 Eigenvalues --- 0.03181 0.03190 0.03200 0.03211 0.03965 Eigenvalues --- 0.04767 0.05443 0.05639 0.09413 0.09418 Eigenvalues --- 0.12902 0.12913 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21899 0.21993 Eigenvalues --- 0.22000 0.24747 0.29860 0.31555 0.32881 Eigenvalues --- 0.35408 0.35473 0.35494 0.35542 0.36414 Eigenvalues --- 0.36419 0.36779 0.36805 0.36818 0.36862 Eigenvalues --- 0.62643 0.62984 RFO step: Lambda=-5.00912238D-04 EMin= 2.82720153D-03 Quartic linear search produced a step of -0.39768. Iteration 1 RMS(Cart)= 0.09775707 RMS(Int)= 0.00291915 Iteration 2 RMS(Cart)= 0.00468964 RMS(Int)= 0.00008393 Iteration 3 RMS(Cart)= 0.00000987 RMS(Int)= 0.00008377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03445 0.00012 -0.00002 0.00022 0.00020 2.03465 R2 2.85380 -0.00214 -0.00156 -0.00193 -0.00348 2.85031 R3 2.48657 0.00004 -0.00001 0.00005 0.00004 2.48661 R4 2.05044 0.00089 -0.00007 0.00160 0.00154 2.05198 R5 2.04875 -0.00011 0.00001 -0.00020 -0.00019 2.04856 R6 2.96285 -0.00629 -0.00510 -0.00709 -0.01218 2.95066 R7 2.02907 -0.00017 -0.00027 0.00009 -0.00018 2.02889 R8 2.02841 0.00061 0.00024 0.00066 0.00090 2.02931 R9 2.03442 0.00013 -0.00004 0.00027 0.00023 2.03465 R10 2.85373 -0.00213 -0.00171 -0.00169 -0.00341 2.85032 R11 2.48621 0.00034 0.00108 -0.00117 -0.00008 2.48613 R12 2.05042 0.00090 -0.00014 0.00172 0.00158 2.05201 R13 2.04872 -0.00010 0.00016 -0.00040 -0.00023 2.04848 R14 2.02904 -0.00016 -0.00035 0.00022 -0.00013 2.02890 R15 2.02842 0.00060 0.00001 0.00097 0.00098 2.02940 A1 2.01413 0.00014 0.00265 -0.00385 -0.00105 2.01308 A2 2.08481 0.00087 0.00208 -0.00046 0.00178 2.08659 A3 2.18424 -0.00101 -0.00522 0.00428 -0.00078 2.18346 A4 1.88979 0.00300 0.01156 0.00177 0.01321 1.90300 A5 1.93563 0.00107 -0.00354 -0.00449 -0.00778 1.92785 A6 1.97946 -0.00697 -0.01793 0.00343 -0.01443 1.96503 A7 1.87352 -0.00081 0.00290 0.00102 0.00394 1.87746 A8 1.87006 0.00233 0.01132 -0.00153 0.00967 1.87973 A9 1.91112 0.00172 -0.00304 -0.00015 -0.00300 1.90812 A10 2.12628 -0.00002 0.00062 -0.00092 -0.00030 2.12598 A11 2.12658 -0.00007 -0.00063 0.00061 -0.00002 2.12656 A12 2.03031 0.00009 0.00001 0.00032 0.00033 2.03064 A13 2.01457 0.00006 0.00251 -0.00395 -0.00129 2.01328 A14 2.08454 0.00092 0.00219 -0.00041 0.00192 2.08647 A15 2.18407 -0.00097 -0.00517 0.00434 -0.00069 2.18337 A16 1.97954 -0.00698 -0.01821 0.00376 -0.01437 1.96516 A17 1.86995 0.00234 0.01133 -0.00148 0.00973 1.87968 A18 1.91108 0.00173 -0.00282 -0.00042 -0.00303 1.90804 A19 1.88981 0.00300 0.01165 0.00166 0.01319 1.90300 A20 1.93568 0.00107 -0.00363 -0.00444 -0.00782 1.92785 A21 1.87353 -0.00081 0.00295 0.00094 0.00391 1.87744 A22 2.12604 0.00002 0.00068 -0.00087 -0.00019 2.12586 A23 2.12632 -0.00003 -0.00064 0.00077 0.00014 2.12645 A24 2.03081 0.00001 -0.00006 0.00012 0.00006 2.03087 D1 0.73393 0.00042 -0.02654 0.06471 0.03819 0.77212 D2 2.78522 0.00187 -0.01801 0.06444 0.04645 2.83168 D3 -1.33908 -0.00024 -0.03708 0.06332 0.02617 -1.31291 D4 -2.40403 -0.00018 -0.04940 0.07183 0.02247 -2.38156 D5 -0.35273 0.00126 -0.04086 0.07156 0.03073 -0.32200 D6 1.80615 -0.00084 -0.05994 0.07044 0.01045 1.81660 D7 0.01389 -0.00044 -0.00914 -0.00211 -0.01126 0.00263 D8 -3.12187 -0.00094 -0.01479 -0.00417 -0.01897 -3.14084 D9 -3.13148 0.00019 0.01456 -0.00950 0.00507 -3.12641 D10 0.01595 -0.00032 0.00892 -0.01157 -0.00264 0.01330 D11 -1.35943 0.00267 0.06230 0.07286 0.13531 -1.22412 D12 2.83943 0.00154 0.05151 0.06953 0.12109 2.96052 D13 0.81287 0.00032 0.04323 0.06945 0.11271 0.92558 D14 2.83942 0.00154 0.05146 0.06963 0.12114 2.96057 D15 0.75510 0.00041 0.04067 0.06631 0.10692 0.86202 D16 -1.27147 -0.00080 0.03239 0.06623 0.09854 -1.17292 D17 0.81278 0.00033 0.04337 0.06935 0.11275 0.92553 D18 -1.27154 -0.00080 0.03258 0.06603 0.09853 -1.17301 D19 2.98507 -0.00201 0.02430 0.06594 0.09015 3.07523 D20 -1.33864 -0.00025 -0.03713 0.06318 0.02598 -1.31266 D21 0.73429 0.00042 -0.02669 0.06476 0.03810 0.77239 D22 2.78563 0.00186 -0.01809 0.06436 0.04629 2.83193 D23 1.80638 -0.00084 -0.05946 0.06979 0.01027 1.81665 D24 -2.40388 -0.00017 -0.04902 0.07138 0.02240 -2.38149 D25 -0.35253 0.00126 -0.04042 0.07098 0.03059 -0.32194 D26 0.01375 -0.00043 -0.00867 -0.00262 -0.01130 0.00245 D27 -3.12181 -0.00095 -0.01476 -0.00434 -0.01911 -3.14092 D28 -3.13140 0.00018 0.01449 -0.00949 0.00501 -3.12639 D29 0.01623 -0.00033 0.00840 -0.01121 -0.00280 0.01343 Item Value Threshold Converged? Maximum Force 0.006983 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.225906 0.001800 NO RMS Displacement 0.097549 0.001200 NO Predicted change in Energy=-5.058079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555664 -0.026335 -0.264342 2 1 0 -1.887096 0.087930 -1.282361 3 6 0 -0.729909 1.113630 0.277542 4 1 0 -1.192293 2.053382 -0.009094 5 1 0 -0.701795 1.079706 1.360695 6 6 0 -1.871537 -1.115761 0.402631 7 1 0 -2.452410 -1.902337 -0.040758 8 1 0 -1.561145 -1.267593 1.419385 9 6 0 1.555816 -0.025743 0.264312 10 1 0 1.887174 0.088379 1.282368 11 6 0 0.729521 1.113858 -0.277532 12 1 0 1.191536 2.053829 0.009040 13 1 0 0.701335 1.079907 -1.360645 14 6 0 1.872040 -1.114769 -0.402646 15 1 0 2.453274 -1.901077 0.040761 16 1 0 1.561665 -1.266507 -1.419468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076693 0.000000 3 C 1.508320 2.196461 0.000000 4 H 2.126596 2.442737 1.085861 0.000000 5 H 2.143167 3.061749 1.084049 1.750702 0.000000 6 C 1.315857 2.070824 2.507817 3.267164 2.665756 7 H 2.091298 2.412948 3.487747 4.151699 3.731126 8 H 2.091815 3.040250 2.768571 3.633935 2.500348 9 C 3.156070 3.776077 2.553993 3.456821 2.742422 10 H 3.776057 4.563218 2.984952 3.874562 2.773378 11 C 2.553876 2.984777 1.561423 2.155953 2.175689 12 H 3.456722 3.874332 2.155926 2.383898 2.522021 13 H 2.742206 2.773107 2.175603 2.521938 3.061775 14 C 3.599024 4.043697 3.492643 4.425179 3.814410 15 H 4.436139 4.954353 4.390578 5.378698 4.536712 16 H 3.548250 3.707728 3.714324 4.538183 4.284539 6 7 8 9 10 6 C 0.000000 7 H 1.073643 0.000000 8 H 1.073865 1.824629 0.000000 9 C 3.599169 4.436276 3.548497 0.000000 10 H 4.043736 4.954353 3.707876 1.076690 0.000000 11 C 3.492753 4.390692 3.714565 1.508326 2.196602 12 H 4.425340 5.378854 4.538521 2.126613 2.443005 13 H 3.814416 4.536737 4.284640 2.143148 3.061840 14 C 3.829209 4.410453 3.889719 1.315602 2.070524 15 H 4.410403 4.906362 4.291557 2.091001 2.412466 16 H 3.889684 4.291610 4.220312 2.091565 3.039999 11 12 13 14 15 11 C 0.000000 12 H 1.085876 0.000000 13 H 1.084011 1.750673 0.000000 14 C 2.507545 3.266893 2.665505 0.000000 15 H 3.487473 4.151418 3.730884 1.073649 0.000000 16 H 2.768143 3.633491 2.499857 1.073911 1.824806 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 1.527467 -0.021039 0.396171 2 1 0 1.770759 0.093333 1.438761 3 6 0 0.750695 1.118703 -0.214274 4 1 0 1.186687 2.058579 0.110744 5 1 0 0.815154 1.084747 -1.295872 6 6 0 1.899395 -1.110400 -0.241356 7 1 0 2.440498 -1.896818 0.250035 8 1 0 1.676968 -1.262334 -1.280888 9 6 0 -1.527529 -0.021252 -0.396157 10 1 0 -1.770803 0.092763 -1.438789 11 6 0 -0.750790 1.118572 0.214193 12 1 0 -1.186893 2.058419 -0.110814 13 1 0 -0.815156 1.084653 1.295760 14 6 0 -1.899258 -1.110343 0.241420 15 1 0 -2.440322 -1.896809 -0.249949 16 1 0 -1.676776 -1.261979 1.281032 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1407709 2.5073861 1.9049284 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3112271972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690579390 A.U. after 12 cycles Convg = 0.8048D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000752758 -0.000093713 -0.000356940 2 1 0.000738211 -0.000400358 -0.000438536 3 6 0.001292227 0.000197988 -0.000030911 4 1 -0.000367012 0.000244215 0.000828519 5 1 0.000422291 -0.000687084 0.000237724 6 6 -0.000458132 0.000692906 -0.000071699 7 1 0.000075519 0.000095983 0.000084361 8 1 0.000172346 -0.000062466 0.000215696 9 6 -0.000863484 0.000161524 0.000526071 10 1 -0.000745285 -0.000365350 0.000440769 11 6 -0.001279181 0.000249429 0.000082207 12 1 0.000366983 0.000237514 -0.000832989 13 1 -0.000414701 -0.000691871 -0.000265014 14 6 0.000538313 0.000428950 -0.000121446 15 1 -0.000081415 0.000079813 -0.000114447 16 1 -0.000149438 -0.000087484 -0.000183366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292227 RMS 0.000489822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002330427 RMS 0.000623688 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.08D-04 DEPred=-5.06D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 3.55D-01 DXNew= 5.0454D-01 1.0652D+00 Trust test= 1.40D+00 RLast= 3.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00517 0.00661 0.01721 0.01761 Eigenvalues --- 0.03185 0.03191 0.03202 0.03220 0.04072 Eigenvalues --- 0.04781 0.05444 0.05550 0.09281 0.09293 Eigenvalues --- 0.12814 0.12884 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.21945 0.21982 Eigenvalues --- 0.22000 0.23224 0.26797 0.31553 0.31630 Eigenvalues --- 0.35400 0.35411 0.35484 0.35575 0.36413 Eigenvalues --- 0.36417 0.36758 0.36796 0.36808 0.36823 Eigenvalues --- 0.62631 0.63016 RFO step: Lambda=-6.25945756D-04 EMin= 2.65014169D-03 Quartic linear search produced a step of 0.16586. Iteration 1 RMS(Cart)= 0.05257071 RMS(Int)= 0.00111779 Iteration 2 RMS(Cart)= 0.00156839 RMS(Int)= 0.00002823 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00002822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03465 0.00014 0.00003 0.00055 0.00059 2.03524 R2 2.85031 -0.00067 -0.00058 -0.00266 -0.00323 2.84708 R3 2.48661 -0.00044 0.00001 -0.00092 -0.00091 2.48570 R4 2.05198 0.00015 0.00025 0.00069 0.00094 2.05292 R5 2.04856 0.00027 -0.00003 0.00100 0.00097 2.04953 R6 2.95066 -0.00229 -0.00202 -0.01087 -0.01289 2.93777 R7 2.02889 -0.00015 -0.00003 -0.00047 -0.00050 2.02839 R8 2.02931 0.00026 0.00015 0.00095 0.00110 2.03041 R9 2.03465 0.00015 0.00004 0.00057 0.00061 2.03526 R10 2.85032 -0.00068 -0.00056 -0.00264 -0.00320 2.84712 R11 2.48613 -0.00006 -0.00001 -0.00045 -0.00046 2.48566 R12 2.05201 0.00014 0.00026 0.00068 0.00095 2.05296 R13 2.04848 0.00030 -0.00004 0.00106 0.00102 2.04951 R14 2.02890 -0.00015 -0.00002 -0.00046 -0.00048 2.02843 R15 2.02940 0.00023 0.00016 0.00090 0.00106 2.03046 A1 2.01308 0.00029 -0.00017 0.00090 0.00071 2.01379 A2 2.08659 0.00031 0.00029 0.00132 0.00160 2.08819 A3 2.18346 -0.00060 -0.00013 -0.00228 -0.00242 2.18104 A4 1.90300 0.00070 0.00219 0.00436 0.00660 1.90960 A5 1.92785 0.00059 -0.00129 -0.00067 -0.00204 1.92581 A6 1.96503 -0.00230 -0.00239 -0.01129 -0.01372 1.95131 A7 1.87746 -0.00034 0.00065 0.00166 0.00231 1.87976 A8 1.87973 0.00085 0.00160 0.00609 0.00773 1.88746 A9 1.90812 0.00058 -0.00050 0.00059 0.00000 1.90812 A10 2.12598 0.00005 -0.00005 0.00023 0.00018 2.12616 A11 2.12656 -0.00005 0.00000 -0.00023 -0.00024 2.12632 A12 2.03064 0.00000 0.00005 0.00000 0.00005 2.03069 A13 2.01328 0.00025 -0.00021 0.00056 0.00033 2.01361 A14 2.08647 0.00033 0.00032 0.00153 0.00184 2.08830 A15 2.18337 -0.00058 -0.00011 -0.00214 -0.00227 2.18110 A16 1.96516 -0.00233 -0.00238 -0.01138 -0.01380 1.95136 A17 1.87968 0.00086 0.00161 0.00619 0.00784 1.88751 A18 1.90804 0.00059 -0.00050 0.00063 0.00003 1.90808 A19 1.90300 0.00071 0.00219 0.00437 0.00660 1.90961 A20 1.92785 0.00059 -0.00130 -0.00071 -0.00209 1.92576 A21 1.87744 -0.00034 0.00065 0.00166 0.00230 1.87975 A22 2.12586 0.00007 -0.00003 0.00042 0.00039 2.12625 A23 2.12645 -0.00003 0.00002 -0.00005 -0.00003 2.12643 A24 2.03087 -0.00005 0.00001 -0.00038 -0.00037 2.03050 D1 0.77212 0.00041 0.00633 0.08368 0.09001 0.86213 D2 2.83168 0.00077 0.00770 0.08795 0.09563 2.92730 D3 -1.31291 0.00032 0.00434 0.08024 0.08461 -1.22830 D4 -2.38156 0.00031 0.00373 0.07804 0.08176 -2.29979 D5 -0.32200 0.00066 0.00510 0.08231 0.08738 -0.23462 D6 1.81660 0.00022 0.00173 0.07460 0.07637 1.89296 D7 0.00263 -0.00006 -0.00187 -0.00388 -0.00575 -0.00312 D8 -3.14084 -0.00014 -0.00315 -0.00658 -0.00973 3.13261 D9 -3.12641 0.00005 0.00084 0.00198 0.00282 -3.12358 D10 0.01330 -0.00003 -0.00044 -0.00072 -0.00116 0.01215 D11 -1.22412 0.00015 0.02244 -0.04039 -0.01799 -1.24211 D12 2.96052 0.00012 0.02008 -0.04299 -0.02292 2.93761 D13 0.92558 -0.00027 0.01869 -0.04871 -0.03003 0.89555 D14 2.96057 0.00012 0.02009 -0.04297 -0.02289 2.93768 D15 0.86202 0.00008 0.01773 -0.04557 -0.02781 0.83421 D16 -1.17292 -0.00030 0.01634 -0.05129 -0.03492 -1.20785 D17 0.92553 -0.00026 0.01870 -0.04862 -0.02993 0.89561 D18 -1.17301 -0.00029 0.01634 -0.05122 -0.03485 -1.20786 D19 3.07523 -0.00068 0.01495 -0.05694 -0.04196 3.03326 D20 -1.31266 0.00032 0.00431 0.07964 0.08398 -1.22869 D21 0.77239 0.00041 0.00632 0.08315 0.08946 0.86185 D22 2.83193 0.00077 0.00768 0.08740 0.09505 2.92697 D23 1.81665 0.00022 0.00170 0.07433 0.07607 1.89272 D24 -2.38149 0.00031 0.00371 0.07784 0.08155 -2.29993 D25 -0.32194 0.00067 0.00507 0.08209 0.08714 -0.23480 D26 0.00245 -0.00006 -0.00187 -0.00367 -0.00555 -0.00310 D27 -3.14092 -0.00014 -0.00317 -0.00647 -0.00964 3.13262 D28 -3.12639 0.00005 0.00083 0.00185 0.00268 -3.12370 D29 0.01343 -0.00004 -0.00046 -0.00095 -0.00141 0.01202 Item Value Threshold Converged? Maximum Force 0.002330 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.170921 0.001800 NO RMS Displacement 0.052596 0.001200 NO Predicted change in Energy=-3.584604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543631 -0.033197 -0.258524 2 1 0 -1.817330 0.052845 -1.296610 3 6 0 -0.721785 1.104582 0.289104 4 1 0 -1.191556 2.048317 0.026700 5 1 0 -0.674982 1.049136 1.371238 6 6 0 -1.912238 -1.094414 0.425694 7 1 0 -2.485386 -1.884608 -0.020669 8 1 0 -1.651593 -1.220163 1.460433 9 6 0 1.543780 -0.032523 0.258465 10 1 0 1.817689 0.053835 1.296481 11 6 0 0.721344 1.104956 -0.288965 12 1 0 1.190717 2.048896 -0.026511 13 1 0 0.674520 1.049588 -1.371090 14 6 0 1.912710 -1.093588 -0.425784 15 1 0 2.486374 -1.883534 0.020394 16 1 0 1.651879 -1.219631 -1.460468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077003 0.000000 3 C 1.506608 2.195645 0.000000 4 H 2.130260 2.474802 1.086359 0.000000 5 H 2.140589 3.068381 1.084563 1.752995 0.000000 6 C 1.315373 2.071603 2.504280 3.248897 2.649465 7 H 2.090742 2.414135 3.484466 4.140548 3.717771 8 H 2.091736 3.041267 2.764235 3.598637 2.472134 9 C 3.130397 3.704404 2.535100 3.444659 2.707610 10 H 3.704604 4.465141 2.927082 3.826991 2.685074 11 C 2.535041 2.926970 1.554602 2.156099 2.170049 12 H 3.444648 3.826972 2.156155 2.382867 2.536543 13 H 2.707474 2.684838 2.170008 2.536437 3.056389 14 C 3.619212 3.998230 3.504794 4.439907 3.810079 15 H 4.443251 4.899585 4.392417 5.383926 4.518795 16 H 3.614357 3.698845 3.754630 4.579986 4.310468 6 7 8 9 10 6 C 0.000000 7 H 1.073380 0.000000 8 H 1.074447 1.824928 0.000000 9 C 3.619342 4.443232 3.614640 0.000000 10 H 3.998638 4.899888 3.699442 1.077014 0.000000 11 C 3.504814 4.392334 3.754651 1.506632 2.195556 12 H 4.439957 5.383885 4.580008 2.130299 2.474605 13 H 3.810051 4.518644 4.310463 2.140567 3.068272 14 C 3.918577 4.486990 4.034611 1.315357 2.071666 15 H 4.487178 4.971929 4.431314 2.090790 2.414319 16 H 4.034379 4.430820 4.409601 2.091803 3.041377 11 12 13 14 15 11 C 0.000000 12 H 1.086377 0.000000 13 H 1.084552 1.752989 0.000000 14 C 2.504330 3.248984 2.649513 0.000000 15 H 3.484553 4.140644 3.717828 1.073396 0.000000 16 H 2.764420 3.598912 2.472362 1.074472 1.824856 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 1.509583 -0.029177 0.413402 2 1 0 1.676809 0.056838 1.473861 3 6 0 0.747117 1.108468 -0.214513 4 1 0 1.187711 2.052283 0.094140 5 1 0 0.810073 1.053102 -1.295831 6 6 0 1.945776 -1.090257 -0.230066 7 1 0 2.470990 -1.880364 0.271957 8 1 0 1.791207 -1.215978 -1.285878 9 6 0 -1.509663 -0.029133 -0.413363 10 1 0 -1.677144 0.057251 -1.473763 11 6 0 -0.747101 1.108480 0.214552 12 1 0 -1.187718 2.052339 -0.093996 13 1 0 -0.810010 1.053032 1.295857 14 6 0 -1.945702 -1.090335 0.229976 15 1 0 -2.471093 -1.880369 -0.272011 16 1 0 -1.790886 -1.216407 1.285735 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2307459 2.4616739 1.8967811 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3918336075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691058305 A.U. after 11 cycles Convg = 0.2200D-08 -V/T = 2.0017 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 -0.000070258 -0.000360656 -0.000123014 2 1 0.000260948 -0.000055462 -0.000019091 3 6 -0.000172803 0.000682948 0.000307291 4 1 -0.000516515 -0.000222818 0.000575311 5 1 -0.000103965 -0.000082814 -0.000012467 6 6 -0.000449256 0.000035498 0.000129620 7 1 -0.000008232 -0.000080004 0.000068767 8 1 -0.000177461 0.000083947 -0.000067132 9 6 0.000064350 -0.000311967 0.000147886 10 1 -0.000255637 -0.000077698 0.000011758 11 6 0.000182926 0.000672178 -0.000315821 12 1 0.000509446 -0.000236275 -0.000573559 13 1 0.000102086 -0.000079410 0.000002216 14 6 0.000459067 -0.000006124 -0.000157968 15 1 0.000000515 -0.000065440 -0.000057428 16 1 0.000174788 0.000104097 0.000083632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682948 RMS 0.000269429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001468324 RMS 0.000295037 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -4.79D-04 DEPred=-3.58D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 3.13D-01 DXNew= 8.4853D-01 9.3869D-01 Trust test= 1.34D+00 RLast= 3.13D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00161 0.00366 0.00661 0.01722 0.01809 Eigenvalues --- 0.03185 0.03193 0.03202 0.03247 0.04160 Eigenvalues --- 0.04866 0.05450 0.05816 0.09163 0.09310 Eigenvalues --- 0.12727 0.12794 0.15993 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16020 0.21968 0.22000 Eigenvalues --- 0.22033 0.23898 0.30493 0.31555 0.35119 Eigenvalues --- 0.35408 0.35483 0.35538 0.36369 0.36416 Eigenvalues --- 0.36550 0.36783 0.36808 0.36822 0.39227 Eigenvalues --- 0.62640 0.63092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.76841340D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81095 -0.81095 Iteration 1 RMS(Cart)= 0.15144317 RMS(Int)= 0.00944101 Iteration 2 RMS(Cart)= 0.01280701 RMS(Int)= 0.00005973 Iteration 3 RMS(Cart)= 0.00005548 RMS(Int)= 0.00003342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003342 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03524 -0.00005 0.00048 -0.00007 0.00040 2.03564 R2 2.84708 0.00053 -0.00262 0.00155 -0.00107 2.84600 R3 2.48570 0.00021 -0.00074 0.00050 -0.00024 2.48545 R4 2.05292 -0.00011 0.00076 0.00031 0.00107 2.05399 R5 2.04953 -0.00001 0.00079 -0.00002 0.00076 2.05029 R6 2.93777 0.00147 -0.01045 0.00438 -0.00607 2.93170 R7 2.02839 0.00003 -0.00040 0.00012 -0.00028 2.02812 R8 2.03041 -0.00012 0.00089 -0.00010 0.00079 2.03120 R9 2.03526 -0.00006 0.00050 -0.00009 0.00041 2.03567 R10 2.84712 0.00052 -0.00260 0.00160 -0.00100 2.84613 R11 2.48566 0.00022 -0.00038 0.00009 -0.00029 2.48538 R12 2.05296 -0.00012 0.00077 0.00028 0.00105 2.05401 R13 2.04951 0.00000 0.00083 -0.00005 0.00078 2.05029 R14 2.02843 0.00002 -0.00039 0.00013 -0.00026 2.02817 R15 2.03046 -0.00014 0.00086 -0.00006 0.00080 2.03126 A1 2.01379 -0.00020 0.00058 -0.00323 -0.00267 2.01112 A2 2.08819 -0.00003 0.00130 0.00028 0.00156 2.08975 A3 2.18104 0.00023 -0.00197 0.00316 0.00118 2.18222 A4 1.90960 -0.00035 0.00535 -0.00251 0.00290 1.91250 A5 1.92581 -0.00022 -0.00165 -0.00575 -0.00746 1.91835 A6 1.95131 0.00033 -0.01112 0.00223 -0.00892 1.94240 A7 1.87976 -0.00015 0.00187 -0.00401 -0.00219 1.87757 A8 1.88746 0.00024 0.00627 0.00650 0.01278 1.90024 A9 1.90812 0.00014 0.00000 0.00355 0.00342 1.91154 A10 2.12616 0.00013 0.00014 0.00105 0.00119 2.12735 A11 2.12632 -0.00005 -0.00019 -0.00037 -0.00056 2.12576 A12 2.03069 -0.00007 0.00004 -0.00066 -0.00062 2.03007 A13 2.01361 -0.00017 0.00027 -0.00303 -0.00278 2.01083 A14 2.08830 -0.00005 0.00149 0.00014 0.00162 2.08992 A15 2.18110 0.00022 -0.00184 0.00309 0.00123 2.18233 A16 1.95136 0.00033 -0.01119 0.00228 -0.00894 1.94242 A17 1.88751 0.00024 0.00636 0.00643 0.01280 1.90032 A18 1.90808 0.00014 0.00003 0.00353 0.00342 1.91150 A19 1.90961 -0.00035 0.00536 -0.00264 0.00278 1.91238 A20 1.92576 -0.00021 -0.00170 -0.00559 -0.00735 1.91841 A21 1.87975 -0.00015 0.00187 -0.00400 -0.00218 1.87756 A22 2.12625 0.00012 0.00032 0.00100 0.00131 2.12755 A23 2.12643 -0.00007 -0.00002 -0.00043 -0.00045 2.12597 A24 2.03050 -0.00005 -0.00030 -0.00054 -0.00085 2.02965 D1 0.86213 0.00053 0.07299 0.10700 0.17999 1.04211 D2 2.92730 0.00000 0.07755 0.09710 0.17461 3.10191 D3 -1.22830 0.00025 0.06862 0.09912 0.16778 -1.06052 D4 -2.29979 0.00067 0.06630 0.11854 0.18484 -2.11495 D5 -0.23462 0.00014 0.07086 0.10864 0.17946 -0.05516 D6 1.89296 0.00039 0.06193 0.11066 0.17263 2.06560 D7 -0.00312 0.00008 -0.00467 0.00413 -0.00054 -0.00366 D8 3.13261 0.00022 -0.00789 0.00941 0.00152 3.13413 D9 -3.12358 -0.00006 0.00229 -0.00784 -0.00555 -3.12913 D10 0.01215 0.00007 -0.00094 -0.00256 -0.00349 0.00865 D11 -1.24211 -0.00010 -0.01459 0.07320 0.05857 -1.18354 D12 2.93761 -0.00002 -0.01858 0.07085 0.05228 2.98988 D13 0.89555 -0.00005 -0.02435 0.07009 0.04571 0.94125 D14 2.93768 -0.00003 -0.01856 0.07067 0.05212 2.98980 D15 0.83421 0.00005 -0.02255 0.06832 0.04582 0.88003 D16 -1.20785 0.00002 -0.02832 0.06756 0.03925 -1.16859 D17 0.89561 -0.00006 -0.02427 0.06987 0.04558 0.94118 D18 -1.20786 0.00002 -0.02826 0.06752 0.03928 -1.16858 D19 3.03326 -0.00001 -0.03403 0.06676 0.03271 3.06597 D20 -1.22869 0.00026 0.06810 0.09924 0.16738 -1.06130 D21 0.86185 0.00053 0.07255 0.10698 0.17952 1.04137 D22 2.92697 0.00000 0.07708 0.09711 0.17414 3.10112 D23 1.89272 0.00040 0.06169 0.11035 0.17208 2.06480 D24 -2.29993 0.00067 0.06614 0.11809 0.18422 -2.11571 D25 -0.23480 0.00014 0.07067 0.10822 0.17884 -0.05596 D26 -0.00310 0.00008 -0.00450 0.00397 -0.00053 -0.00363 D27 3.13262 0.00022 -0.00782 0.00935 0.00154 3.13416 D28 -3.12370 -0.00006 0.00217 -0.00756 -0.00538 -3.12909 D29 0.01202 0.00008 -0.00114 -0.00217 -0.00332 0.00870 Item Value Threshold Converged? Maximum Force 0.001468 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.488579 0.001800 NO RMS Displacement 0.149349 0.001200 NO Predicted change in Energy=-3.460962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519282 -0.079634 -0.230680 2 1 0 -1.652366 -0.103711 -1.299372 3 6 0 -0.719473 1.085189 0.290520 4 1 0 -1.209833 2.015592 0.016107 5 1 0 -0.673049 1.046392 1.373798 6 6 0 -2.028627 -1.038308 0.511872 7 1 0 -2.582226 -1.852641 0.085002 8 1 0 -1.910138 -1.050853 1.580112 9 6 0 1.519652 -0.078786 0.230570 10 1 0 1.653243 -0.102353 1.299225 11 6 0 0.719059 1.085699 -0.290372 12 1 0 1.208949 2.016290 -0.015722 13 1 0 0.672617 1.047185 -1.373659 14 6 0 2.028922 -1.037454 -0.511969 15 1 0 2.583075 -1.851583 -0.085359 16 1 0 1.909989 -1.050527 -1.580184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077216 0.000000 3 C 1.506040 2.193520 0.000000 4 H 2.132284 2.533331 1.086925 0.000000 5 H 2.135040 3.070445 1.084967 1.752374 0.000000 6 C 1.315245 2.072594 2.504420 3.200392 2.631820 7 H 2.091185 2.416585 3.484671 4.105050 3.702748 8 H 2.091650 3.042195 2.764672 3.512781 2.443642 9 C 3.073738 3.521795 2.524304 3.447101 2.716787 10 H 3.522221 4.204731 2.838578 3.785405 2.595537 11 C 2.524229 2.838386 1.551389 2.163159 2.170017 12 H 3.447078 3.785404 2.163225 2.418992 2.532466 13 H 2.716716 2.595309 2.169988 2.532367 3.059304 14 C 3.685959 3.878629 3.564165 4.482130 3.898613 15 H 4.471045 4.740025 4.435395 5.417701 4.596710 16 H 3.810996 3.696713 3.869739 4.656449 4.449176 6 7 8 9 10 6 C 0.000000 7 H 1.073233 0.000000 8 H 1.074865 1.824807 0.000000 9 C 3.686474 4.471370 3.811775 0.000000 10 H 3.879704 4.740996 3.698139 1.077231 0.000000 11 C 3.564376 4.435451 3.869915 1.506105 2.193396 12 H 4.482278 5.417728 4.656474 2.132261 2.532811 13 H 3.898875 4.596812 4.449399 2.135141 3.070403 14 C 4.184728 4.720549 4.460176 1.315206 2.072673 15 H 4.720793 5.168109 4.858386 2.091289 2.416912 16 H 4.459769 4.857594 4.957906 2.091763 3.042359 11 12 13 14 15 11 C 0.000000 12 H 1.086934 0.000000 13 H 1.084966 1.752373 0.000000 14 C 2.504520 3.200620 2.632070 0.000000 15 H 3.484854 4.105303 3.703028 1.073260 0.000000 16 H 2.765029 3.513455 2.444204 1.074895 1.824619 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 -1.468061 -0.073513 -0.454302 2 1 0 -1.440552 -0.097725 -1.530894 3 6 0 -0.754455 1.091195 0.180032 4 1 0 -1.198243 2.021676 -0.164443 5 1 0 -0.869848 1.052558 1.258153 6 6 0 -2.082544 -1.031942 0.204252 7 1 0 -2.566635 -1.846206 -0.300188 8 1 0 -2.124429 -1.044348 1.278228 9 6 0 1.468325 -0.073344 0.454272 10 1 0 1.441310 -0.096774 1.530909 11 6 0 0.754531 1.091256 -0.180203 12 1 0 1.198318 2.021770 0.164214 13 1 0 0.869887 1.052583 -1.258326 14 6 0 2.082218 -1.032256 -0.204051 15 1 0 2.566457 -1.846454 0.300409 16 1 0 2.123653 -1.045468 -1.278065 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4930501 2.3116828 1.8425115 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6954343165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691499572 A.U. after 13 cycles Convg = 0.2130D-08 -V/T = 2.0017 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 -0.000793009 -0.000660148 -0.000635219 2 1 -0.000175734 -0.000059430 0.000207614 3 6 -0.000234623 0.000493532 0.000439785 4 1 0.000235798 -0.000254282 -0.000239141 5 1 0.000138577 0.000502320 -0.000050109 6 6 -0.000442296 0.000039926 0.000452712 7 1 -0.000091506 0.000013589 -0.000020947 8 1 -0.000046164 -0.000076236 -0.000240832 9 6 0.000743982 -0.000587836 0.000670165 10 1 0.000187094 -0.000087511 -0.000219586 11 6 0.000271730 0.000474010 -0.000444893 12 1 -0.000247814 -0.000256016 0.000236224 13 1 -0.000136510 0.000496570 0.000048934 14 6 0.000484554 -0.000037766 -0.000515395 15 1 0.000078687 0.000040777 0.000049590 16 1 0.000027234 -0.000041498 0.000261100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793009 RMS 0.000351633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002516150 RMS 0.000629251 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.41D-04 DEPred=-3.46D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 6.27D-01 DXNew= 1.4270D+00 1.8817D+00 Trust test= 1.27D+00 RLast= 6.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00094 0.00414 0.00661 0.01724 0.01809 Eigenvalues --- 0.03186 0.03193 0.03203 0.03299 0.04206 Eigenvalues --- 0.04881 0.05426 0.05862 0.09117 0.09561 Eigenvalues --- 0.12678 0.12768 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16010 0.16059 0.21949 0.22000 Eigenvalues --- 0.22103 0.25268 0.30497 0.31555 0.35162 Eigenvalues --- 0.35408 0.35483 0.35540 0.36377 0.36416 Eigenvalues --- 0.36598 0.36784 0.36808 0.36823 0.40084 Eigenvalues --- 0.62640 0.63089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.26834535D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59923 -1.13244 0.53321 Iteration 1 RMS(Cart)= 0.12800682 RMS(Int)= 0.00595918 Iteration 2 RMS(Cart)= 0.00827692 RMS(Int)= 0.00002872 Iteration 3 RMS(Cart)= 0.00002574 RMS(Int)= 0.00001971 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001971 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03564 -0.00018 -0.00007 -0.00022 -0.00029 2.03535 R2 2.84600 0.00148 0.00108 0.00322 0.00431 2.85031 R3 2.48545 0.00035 0.00034 -0.00008 0.00026 2.48571 R4 2.05399 -0.00026 0.00014 -0.00003 0.00011 2.05410 R5 2.05029 -0.00006 -0.00006 0.00043 0.00037 2.05066 R6 2.93170 0.00127 0.00324 -0.00812 -0.00488 2.92682 R7 2.02812 0.00005 0.00010 -0.00026 -0.00017 2.02795 R8 2.03120 -0.00024 -0.00011 0.00013 0.00002 2.03122 R9 2.03567 -0.00019 -0.00008 -0.00022 -0.00030 2.03537 R10 2.84613 0.00145 0.00111 0.00312 0.00423 2.85035 R11 2.48538 0.00037 0.00008 0.00025 0.00033 2.48571 R12 2.05401 -0.00027 0.00013 -0.00002 0.00011 2.05411 R13 2.05029 -0.00006 -0.00008 0.00044 0.00036 2.05065 R14 2.02817 0.00003 0.00010 -0.00029 -0.00019 2.02798 R15 2.03126 -0.00026 -0.00009 0.00009 0.00000 2.03126 A1 2.01112 0.00010 -0.00198 0.00247 0.00044 2.01156 A2 2.08975 -0.00023 0.00008 -0.00064 -0.00060 2.08914 A3 2.18222 0.00013 0.00200 -0.00169 0.00026 2.18248 A4 1.91250 -0.00080 -0.00178 -0.00031 -0.00212 1.91039 A5 1.91835 -0.00043 -0.00338 0.00480 0.00145 1.91980 A6 1.94240 0.00252 0.00197 0.00703 0.00901 1.95141 A7 1.87757 0.00033 -0.00254 0.00059 -0.00197 1.87560 A8 1.90024 -0.00103 0.00354 -0.00976 -0.00625 1.89399 A9 1.91154 -0.00066 0.00205 -0.00271 -0.00062 1.91092 A10 2.12735 -0.00007 0.00062 -0.00134 -0.00072 2.12663 A11 2.12576 0.00011 -0.00021 0.00127 0.00106 2.12681 A12 2.03007 -0.00004 -0.00040 0.00005 -0.00034 2.02973 A13 2.01083 0.00014 -0.00184 0.00240 0.00052 2.01135 A14 2.08992 -0.00025 -0.00001 -0.00058 -0.00064 2.08928 A15 2.18233 0.00011 0.00195 -0.00168 0.00022 2.18256 A16 1.94242 0.00250 0.00200 0.00692 0.00894 1.95136 A17 1.90032 -0.00104 0.00349 -0.00971 -0.00624 1.89407 A18 1.91150 -0.00065 0.00203 -0.00268 -0.00060 1.91090 A19 1.91238 -0.00079 -0.00186 -0.00010 -0.00199 1.91040 A20 1.91841 -0.00044 -0.00329 0.00461 0.00136 1.91977 A21 1.87756 0.00033 -0.00254 0.00060 -0.00195 1.87561 A22 2.12755 -0.00009 0.00058 -0.00136 -0.00078 2.12677 A23 2.12597 0.00008 -0.00026 0.00124 0.00098 2.12695 A24 2.02965 0.00001 -0.00031 0.00011 -0.00020 2.02945 D1 1.04211 0.00002 0.05986 0.04624 0.10610 1.14822 D2 3.10191 -0.00031 0.05364 0.04963 0.10329 -3.07798 D3 -1.06052 0.00023 0.05542 0.05413 0.10954 -0.95098 D4 -2.11495 0.00029 0.06717 0.05629 0.12346 -1.99150 D5 -0.05516 -0.00004 0.06095 0.05968 0.12065 0.06549 D6 2.06560 0.00050 0.06273 0.06419 0.12690 2.19250 D7 -0.00366 0.00007 0.00275 -0.00015 0.00260 -0.00106 D8 3.13413 0.00012 0.00610 -0.00533 0.00077 3.13490 D9 -3.12913 -0.00021 -0.00483 -0.01065 -0.01548 3.13857 D10 0.00865 -0.00016 -0.00148 -0.01583 -0.01731 -0.00866 D11 -1.18354 -0.00044 0.04469 0.03419 0.07891 -1.10463 D12 2.98988 -0.00035 0.04354 0.03634 0.07989 3.06977 D13 0.94125 0.00022 0.04340 0.04274 0.08614 1.02740 D14 2.98980 -0.00035 0.04344 0.03656 0.08001 3.06981 D15 0.88003 -0.00026 0.04229 0.03871 0.08098 0.96102 D16 -1.16859 0.00031 0.04214 0.04511 0.08724 -1.08135 D17 0.94118 0.00022 0.04327 0.04303 0.08630 1.02748 D18 -1.16858 0.00031 0.04212 0.04517 0.08727 -1.08131 D19 3.06597 0.00088 0.04198 0.05157 0.09353 -3.12368 D20 -1.06130 0.00024 0.05553 0.05387 0.10938 -0.95192 D21 1.04137 0.00002 0.05987 0.04611 0.10598 1.14735 D22 3.10112 -0.00030 0.05367 0.04952 0.10322 -3.07885 D23 2.06480 0.00051 0.06256 0.06436 0.12690 2.19171 D24 -2.11571 0.00029 0.06691 0.05660 0.12350 -1.99220 D25 -0.05596 -0.00004 0.06070 0.06002 0.12074 0.06478 D26 -0.00363 0.00007 0.00264 -0.00002 0.00263 -0.00100 D27 3.13416 0.00012 0.00606 -0.00527 0.00080 3.13496 D28 -3.12909 -0.00021 -0.00466 -0.01097 -0.01563 3.13847 D29 0.00870 -0.00016 -0.00124 -0.01622 -0.01746 -0.00876 Item Value Threshold Converged? Maximum Force 0.002516 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.384455 0.001800 NO RMS Displacement 0.126530 0.001200 NO Predicted change in Energy=-1.343104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510315 -0.129445 -0.199117 2 1 0 -1.546851 -0.255468 -1.268155 3 6 0 -0.721563 1.062914 0.281691 4 1 0 -1.216694 1.976769 -0.036495 5 1 0 -0.686815 1.072005 1.366261 6 6 0 -2.132240 -0.987683 0.579901 7 1 0 -2.682197 -1.818631 0.181515 8 1 0 -2.113582 -0.898570 1.650915 9 6 0 1.510682 -0.128568 0.199071 10 1 0 1.547900 -0.254091 1.268154 11 6 0 0.721213 1.063439 -0.281507 12 1 0 1.215827 1.977538 0.036813 13 1 0 0.686436 1.072670 -1.366070 14 6 0 2.132467 -0.986794 -0.580067 15 1 0 2.683059 -1.817447 -0.181896 16 1 0 2.113186 -0.898139 -1.651126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077061 0.000000 3 C 1.508319 2.195736 0.000000 4 H 2.132791 2.570773 1.086981 0.000000 5 H 2.138233 3.072783 1.085164 1.751312 0.000000 6 C 1.315383 2.072229 2.506768 3.163249 2.636272 7 H 2.090822 2.415374 3.486749 4.074345 3.706879 8 H 2.092391 3.042323 2.767654 3.452438 2.449461 9 C 3.047125 3.393724 2.531674 3.453479 2.762734 10 H 3.394274 4.001293 2.803226 3.784419 2.600406 11 C 2.531694 2.803052 1.548805 2.156313 2.167431 12 H 3.453533 3.784395 2.156382 2.433626 2.491479 13 H 2.762711 2.600213 2.167411 2.491399 3.058014 14 C 3.761653 3.813881 3.617931 4.505004 3.996899 15 H 4.520401 4.638089 4.483620 5.442912 4.701252 16 H 3.978565 3.735715 3.951875 4.686175 4.563562 6 7 8 9 10 6 C 0.000000 7 H 1.073144 0.000000 8 H 1.074876 1.824547 0.000000 9 C 3.762178 4.520714 3.979452 0.000000 10 H 3.815138 4.639212 3.737420 1.077070 0.000000 11 C 3.618192 4.483738 3.952188 1.508342 2.195620 12 H 4.505223 5.443016 4.686394 2.132827 2.570339 13 H 3.997098 4.701311 4.563779 2.138228 3.072710 14 C 4.419644 4.944993 4.797291 1.315380 2.072315 15 H 4.945295 5.377549 5.216445 2.090913 2.415639 16 H 4.796785 5.215513 5.363678 2.092481 3.042456 11 12 13 14 15 11 C 0.000000 12 H 1.086991 0.000000 13 H 1.085159 1.751319 0.000000 14 C 2.506837 3.163547 2.636323 0.000000 15 H 3.486870 4.074618 3.706959 1.073161 0.000000 16 H 2.767893 3.453101 2.449686 1.074895 1.824422 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 -1.449383 -0.118698 -0.469224 2 1 0 -1.291819 -0.244935 -1.527193 3 6 0 -0.760389 1.073579 0.146234 4 1 0 -1.189494 1.987482 -0.256479 5 1 0 -0.922554 1.082888 1.219172 6 6 0 -2.202288 -0.976629 0.184474 7 1 0 -2.671258 -1.807532 -0.306755 8 1 0 -2.377803 -0.887296 1.241154 9 6 0 1.449613 -0.118438 0.469282 10 1 0 1.292645 -0.243747 1.527458 11 6 0 0.760505 1.073652 -0.146470 12 1 0 1.189564 1.987702 0.255982 13 1 0 0.922646 1.082665 -1.219410 14 6 0 2.201946 -0.976971 -0.184279 15 1 0 2.671138 -1.807668 0.307123 16 1 0 2.376903 -0.888534 -1.241146 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7928190 2.1770821 1.7799077 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7930936420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691645903 A.U. after 12 cycles Convg = 0.4266D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000452155 0.000430390 -0.000542798 2 1 -0.000098342 0.000024579 0.000166639 3 6 -0.000219558 -0.000072414 0.000506675 4 1 -0.000100185 -0.000148340 -0.000130337 5 1 -0.000252870 0.000034509 -0.000093609 6 6 0.000164946 -0.000243123 0.000556697 7 1 -0.000085242 -0.000038788 -0.000049151 8 1 -0.000084616 0.000020989 -0.000181798 9 6 0.000456852 0.000467273 0.000558545 10 1 0.000106427 -0.000000116 -0.000175337 11 6 0.000228379 -0.000103071 -0.000520829 12 1 0.000092507 -0.000157793 0.000131495 13 1 0.000249973 0.000038393 0.000088240 14 6 -0.000148421 -0.000270672 -0.000579506 15 1 0.000070360 -0.000025873 0.000069587 16 1 0.000071945 0.000044058 0.000195488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579506 RMS 0.000263315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001135275 RMS 0.000259889 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.46D-04 DEPred=-1.34D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 4.75D-01 DXNew= 2.4000D+00 1.4245D+00 Trust test= 1.09D+00 RLast= 4.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00137 0.00398 0.00661 0.01723 0.01813 Eigenvalues --- 0.03179 0.03193 0.03199 0.03270 0.04150 Eigenvalues --- 0.04803 0.05425 0.05681 0.09189 0.09656 Eigenvalues --- 0.12734 0.12802 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16016 0.21704 0.21957 Eigenvalues --- 0.22000 0.23349 0.30613 0.31555 0.33112 Eigenvalues --- 0.35408 0.35479 0.35494 0.35665 0.36408 Eigenvalues --- 0.36416 0.36778 0.36807 0.36818 0.36871 Eigenvalues --- 0.62586 0.63026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.85560558D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84604 0.08210 -0.13952 0.21137 Iteration 1 RMS(Cart)= 0.03801461 RMS(Int)= 0.00063447 Iteration 2 RMS(Cart)= 0.00090613 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03535 -0.00016 -0.00011 -0.00034 -0.00044 2.03491 R2 2.85031 0.00015 0.00010 0.00005 0.00014 2.85045 R3 2.48571 0.00037 0.00017 0.00038 0.00055 2.48626 R4 2.05410 -0.00004 -0.00029 0.00003 -0.00026 2.05384 R5 2.05066 -0.00010 -0.00032 -0.00013 -0.00045 2.05021 R6 2.92682 0.00114 0.00391 0.00080 0.00471 2.93153 R7 2.02795 0.00009 0.00015 0.00012 0.00027 2.02822 R8 2.03122 -0.00018 -0.00029 -0.00025 -0.00054 2.03068 R9 2.03537 -0.00017 -0.00011 -0.00035 -0.00046 2.03491 R10 2.85035 0.00014 0.00010 0.00001 0.00011 2.85046 R11 2.48571 0.00035 0.00007 0.00049 0.00056 2.48627 R12 2.05411 -0.00005 -0.00029 0.00001 -0.00029 2.05383 R13 2.05065 -0.00010 -0.00033 -0.00011 -0.00044 2.05022 R14 2.02798 0.00008 0.00015 0.00009 0.00024 2.02822 R15 2.03126 -0.00019 -0.00028 -0.00029 -0.00058 2.03068 A1 2.01156 0.00016 -0.00003 0.00122 0.00119 2.01275 A2 2.08914 0.00005 -0.00036 0.00040 0.00004 2.08918 A3 2.18248 -0.00021 0.00039 -0.00161 -0.00123 2.18125 A4 1.91039 -0.00044 -0.00128 -0.00143 -0.00272 1.90767 A5 1.91980 -0.00032 0.00074 -0.00053 0.00021 1.92002 A6 1.95141 0.00089 0.00215 0.00140 0.00355 1.95496 A7 1.87560 0.00010 -0.00003 0.00012 0.00010 1.87570 A8 1.89399 -0.00019 -0.00159 -0.00037 -0.00196 1.89203 A9 1.91092 -0.00007 -0.00015 0.00077 0.00064 1.91156 A10 2.12663 -0.00003 -0.00001 -0.00029 -0.00030 2.12633 A11 2.12681 0.00003 -0.00007 0.00024 0.00017 2.12698 A12 2.02973 0.00000 0.00009 0.00006 0.00014 2.02987 A13 2.01135 0.00019 0.00005 0.00132 0.00137 2.01272 A14 2.08928 0.00003 -0.00041 0.00033 -0.00008 2.08920 A15 2.18256 -0.00022 0.00036 -0.00165 -0.00129 2.18126 A16 1.95136 0.00089 0.00218 0.00140 0.00358 1.95495 A17 1.89407 -0.00019 -0.00162 -0.00043 -0.00205 1.89202 A18 1.91090 -0.00008 -0.00016 0.00081 0.00067 1.91157 A19 1.91040 -0.00044 -0.00129 -0.00144 -0.00275 1.90765 A20 1.91977 -0.00032 0.00076 -0.00050 0.00026 1.92003 A21 1.87561 0.00010 -0.00003 0.00012 0.00010 1.87571 A22 2.12677 -0.00005 -0.00006 -0.00035 -0.00041 2.12636 A23 2.12695 0.00001 -0.00011 0.00016 0.00005 2.12700 A24 2.02945 0.00003 0.00017 0.00019 0.00036 2.02982 D1 1.14822 0.00008 -0.04829 0.00289 -0.04541 1.10281 D2 -3.07798 -0.00025 -0.04866 0.00186 -0.04679 -3.12477 D3 -0.95098 0.00003 -0.04681 0.00342 -0.04340 -0.99438 D4 -1.99150 0.00006 -0.04957 0.00027 -0.04930 -2.04080 D5 0.06549 -0.00026 -0.04994 -0.00076 -0.05069 0.01481 D6 2.19250 0.00002 -0.04808 0.00080 -0.04730 2.14520 D7 -0.00106 -0.00005 0.00085 -0.00299 -0.00213 -0.00319 D8 3.13490 0.00007 0.00183 -0.00148 0.00035 3.13525 D9 3.13857 -0.00004 0.00218 -0.00026 0.00192 3.14050 D10 -0.00866 0.00008 0.00316 0.00125 0.00441 -0.00425 D11 -1.10463 -0.00019 -0.01255 -0.00854 -0.02109 -1.12572 D12 3.06977 -0.00007 -0.01121 -0.00733 -0.01855 3.05122 D13 1.02740 -0.00004 -0.01020 -0.00768 -0.01788 1.00952 D14 3.06981 -0.00007 -0.01123 -0.00739 -0.01862 3.05119 D15 0.96102 0.00004 -0.00988 -0.00618 -0.01608 0.94494 D16 -1.08135 0.00007 -0.00887 -0.00653 -0.01541 -1.09676 D17 1.02748 -0.00005 -0.01024 -0.00775 -0.01798 1.00951 D18 -1.08131 0.00007 -0.00889 -0.00654 -0.01543 -1.09674 D19 -3.12368 0.00010 -0.00788 -0.00689 -0.01476 -3.13844 D20 -0.95192 0.00004 -0.04662 0.00378 -0.04285 -0.99477 D21 1.14735 0.00008 -0.04813 0.00317 -0.04496 1.10239 D22 -3.07885 -0.00025 -0.04849 0.00216 -0.04632 -3.12517 D23 2.19171 0.00002 -0.04798 0.00099 -0.04700 2.14471 D24 -1.99220 0.00006 -0.04949 0.00038 -0.04911 -2.04132 D25 0.06478 -0.00027 -0.04986 -0.00063 -0.05048 0.01430 D26 -0.00100 -0.00005 0.00081 -0.00298 -0.00218 -0.00318 D27 3.13496 0.00007 0.00180 -0.00153 0.00027 3.13523 D28 3.13847 -0.00003 0.00223 -0.00008 0.00215 3.14061 D29 -0.00876 0.00009 0.00322 0.00137 0.00459 -0.00417 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.118932 0.001800 NO RMS Displacement 0.038272 0.001200 NO Predicted change in Energy=-2.028116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519869 -0.114894 -0.211121 2 1 0 -1.592355 -0.208670 -1.281404 3 6 0 -0.723389 1.068022 0.280388 4 1 0 -1.213225 1.986179 -0.033105 5 1 0 -0.691887 1.069575 1.364856 6 6 0 -2.105374 -1.003732 0.562280 7 1 0 -2.661844 -1.827351 0.157388 8 1 0 -2.050646 -0.947042 1.633976 9 6 0 1.520171 -0.114065 0.211089 10 1 0 1.592997 -0.207666 1.281366 11 6 0 0.723035 1.068463 -0.280306 12 1 0 1.212356 1.986847 0.033309 13 1 0 0.691539 1.070129 -1.364776 14 6 0 2.105737 -1.002802 -0.562385 15 1 0 2.662605 -1.826206 -0.157595 16 1 0 2.050660 -0.946288 -1.634074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.508395 2.196415 0.000000 4 H 2.130781 2.553302 1.086843 0.000000 5 H 2.138276 3.073669 1.084926 1.751071 0.000000 6 C 1.315673 2.072313 2.506294 3.176473 2.634516 7 H 2.091032 2.415380 3.486535 4.083846 3.705522 8 H 2.092504 3.042147 2.766640 3.476236 2.446507 9 C 3.069219 3.453158 2.536866 3.455734 2.761409 10 H 3.453413 4.088307 2.827539 3.796797 2.618971 11 C 2.536876 2.827418 1.551296 2.156945 2.169923 12 H 3.455737 3.796731 2.156941 2.426490 2.498109 13 H 2.761436 2.618864 2.169928 2.498123 3.060189 14 C 3.749239 3.850132 3.605903 4.497739 3.979411 15 H 4.519352 4.688715 4.475862 5.437999 4.685726 16 H 3.932517 3.733633 3.926571 4.670697 4.536392 6 7 8 9 10 6 C 0.000000 7 H 1.073287 0.000000 8 H 1.074588 1.824505 0.000000 9 C 3.749588 4.519677 3.933089 0.000000 10 H 3.850812 4.689390 3.734588 1.076828 0.000000 11 C 3.606083 4.476016 3.926836 1.508398 2.196397 12 H 4.497856 5.438100 4.670870 2.130771 2.553120 13 H 3.979594 4.685889 4.536636 2.138293 3.073671 14 C 4.358707 4.891604 4.701344 1.315677 2.072333 15 H 4.891657 5.333758 5.118339 2.091056 2.415439 16 H 4.701052 5.117940 5.244127 2.092521 3.042172 11 12 13 14 15 11 C 0.000000 12 H 1.086840 0.000000 13 H 1.084928 1.751075 0.000000 14 C 2.506307 3.176632 2.634546 0.000000 15 H 3.486559 4.083999 3.705556 1.073290 0.000000 16 H 2.766676 3.476522 2.446563 1.074590 1.824479 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 -1.461587 -0.104877 -0.467489 2 1 0 -1.350311 -0.198751 -1.534428 3 6 0 -0.760400 1.077896 0.152704 4 1 0 -1.189283 1.996140 -0.239872 5 1 0 -0.914503 1.079559 1.226629 6 6 0 -2.170766 -0.993485 0.194657 7 1 0 -2.650159 -1.817010 -0.299240 8 1 0 -2.299789 -0.936692 1.259958 9 6 0 1.461742 -0.104754 0.467525 10 1 0 1.350755 -0.198257 1.534528 11 6 0 0.760512 1.077917 -0.152822 12 1 0 1.189350 1.996214 0.239667 13 1 0 0.914622 1.079473 -1.226748 14 6 0 2.170528 -0.993721 -0.194568 15 1 0 2.649898 -1.817219 0.299403 16 1 0 2.299236 -0.937310 -1.259930 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6974926 2.2044688 1.7920933 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8342665798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691663221 A.U. after 10 cycles Convg = 0.7189D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146142 -0.000043865 0.000134062 2 1 -0.000031636 0.000046056 -0.000008196 3 6 0.000064653 -0.000095942 0.000005816 4 1 -0.000007376 0.000046689 -0.000016686 5 1 -0.000030706 -0.000037786 0.000002407 6 6 -0.000048666 0.000075914 -0.000044916 7 1 0.000010012 -0.000019262 0.000013215 8 1 -0.000029854 0.000027958 -0.000013837 9 6 -0.000151987 -0.000048678 -0.000136789 10 1 0.000034140 0.000042903 0.000006217 11 6 -0.000059167 -0.000096601 -0.000006002 12 1 0.000007495 0.000049432 0.000014761 13 1 0.000030247 -0.000038803 -0.000000823 14 6 0.000049071 0.000074873 0.000044343 15 1 -0.000009959 -0.000015267 -0.000008571 16 1 0.000027591 0.000032379 0.000014998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151987 RMS 0.000056470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000120611 RMS 0.000045528 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.73D-05 DEPred=-2.03D-05 R= 8.54D-01 SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.4000D+00 5.1450D-01 Trust test= 8.54D-01 RLast= 1.71D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00154 0.00402 0.00660 0.01723 0.01834 Eigenvalues --- 0.03181 0.03193 0.03200 0.03294 0.04129 Eigenvalues --- 0.04692 0.05422 0.05647 0.09220 0.09664 Eigenvalues --- 0.12717 0.12756 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16037 0.20364 0.21962 Eigenvalues --- 0.22000 0.22968 0.29900 0.31555 0.33478 Eigenvalues --- 0.35408 0.35481 0.35511 0.35834 0.36394 Eigenvalues --- 0.36416 0.36768 0.36797 0.36809 0.36826 Eigenvalues --- 0.62634 0.63058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.33624767D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94598 0.14420 -0.03660 -0.07282 0.01925 Iteration 1 RMS(Cart)= 0.02080888 RMS(Int)= 0.00015984 Iteration 2 RMS(Cart)= 0.00022864 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00001 0.00001 -0.00003 -0.00002 2.03489 R2 2.85045 -0.00012 0.00039 -0.00063 -0.00024 2.85021 R3 2.48626 -0.00005 0.00000 -0.00003 -0.00004 2.48623 R4 2.05384 0.00005 0.00006 0.00018 0.00024 2.05408 R5 2.05021 0.00000 0.00008 -0.00003 0.00005 2.05026 R6 2.93153 -0.00004 -0.00077 -0.00033 -0.00110 2.93043 R7 2.02822 0.00000 -0.00004 0.00003 0.00000 2.02822 R8 2.03068 -0.00001 0.00005 -0.00005 0.00000 2.03068 R9 2.03491 0.00000 0.00001 -0.00003 -0.00002 2.03489 R10 2.85046 -0.00012 0.00038 -0.00063 -0.00025 2.85021 R11 2.48627 -0.00006 -0.00001 -0.00004 -0.00005 2.48622 R12 2.05383 0.00005 0.00006 0.00018 0.00025 2.05408 R13 2.05022 0.00000 0.00008 -0.00003 0.00005 2.05026 R14 2.02822 0.00000 -0.00003 0.00003 -0.00001 2.02822 R15 2.03068 -0.00001 0.00005 -0.00005 0.00000 2.03068 A1 2.01275 -0.00003 -0.00018 0.00006 -0.00012 2.01263 A2 2.08918 0.00002 0.00000 0.00022 0.00021 2.08939 A3 2.18125 0.00001 0.00020 -0.00028 -0.00009 2.18117 A4 1.90767 -0.00002 -0.00002 -0.00012 -0.00014 1.90753 A5 1.92002 -0.00007 -0.00024 -0.00048 -0.00072 1.91929 A6 1.95496 0.00011 0.00041 0.00025 0.00066 1.95562 A7 1.87570 0.00002 -0.00034 0.00030 -0.00005 1.87565 A8 1.89203 -0.00008 0.00008 -0.00051 -0.00043 1.89160 A9 1.91156 0.00003 0.00009 0.00056 0.00066 1.91222 A10 2.12633 0.00003 0.00001 0.00008 0.00009 2.12642 A11 2.12698 -0.00002 0.00006 -0.00009 -0.00003 2.12695 A12 2.02987 -0.00001 -0.00007 0.00001 -0.00006 2.02981 A13 2.01272 -0.00002 -0.00018 0.00010 -0.00009 2.01263 A14 2.08920 0.00001 0.00000 0.00019 0.00019 2.08939 A15 2.18126 0.00001 0.00020 -0.00029 -0.00010 2.18117 A16 1.95495 0.00011 0.00040 0.00026 0.00066 1.95560 A17 1.89202 -0.00008 0.00008 -0.00051 -0.00043 1.89159 A18 1.91157 0.00003 0.00009 0.00056 0.00065 1.91222 A19 1.90765 -0.00001 -0.00001 -0.00010 -0.00011 1.90754 A20 1.92003 -0.00007 -0.00025 -0.00049 -0.00073 1.91930 A21 1.87571 0.00002 -0.00034 0.00029 -0.00006 1.87565 A22 2.12636 0.00002 0.00001 0.00005 0.00006 2.12643 A23 2.12700 -0.00002 0.00006 -0.00011 -0.00005 2.12695 A24 2.02982 0.00000 -0.00008 0.00006 -0.00001 2.02981 D1 1.10281 0.00000 0.01993 -0.00085 0.01908 1.12189 D2 -3.12477 -0.00003 0.01936 -0.00084 0.01852 -3.10626 D3 -0.99438 0.00004 0.01958 -0.00029 0.01929 -0.97508 D4 -2.04080 0.00006 0.02213 0.00049 0.02262 -2.01818 D5 0.01481 0.00003 0.02155 0.00050 0.02205 0.03685 D6 2.14520 0.00009 0.02178 0.00105 0.02283 2.16803 D7 -0.00319 0.00004 0.00043 0.00096 0.00139 -0.00180 D8 3.13525 0.00006 0.00032 0.00155 0.00187 3.13712 D9 3.14050 -0.00001 -0.00185 -0.00044 -0.00229 3.13821 D10 -0.00425 0.00001 -0.00196 0.00016 -0.00180 -0.00605 D11 -1.12572 -0.00001 0.01174 -0.00168 0.01006 -1.11566 D12 3.05122 -0.00001 0.01145 -0.00137 0.01007 3.06129 D13 1.00952 0.00000 0.01176 -0.00174 0.01002 1.01954 D14 3.05119 0.00000 0.01145 -0.00135 0.01011 3.06130 D15 0.94494 0.00000 0.01116 -0.00104 0.01012 0.95506 D16 -1.09676 0.00000 0.01147 -0.00140 0.01007 -1.08669 D17 1.00951 0.00000 0.01177 -0.00172 0.01005 1.01955 D18 -1.09674 0.00000 0.01148 -0.00142 0.01006 -1.08668 D19 -3.13844 0.00000 0.01179 -0.00178 0.01001 -3.12843 D20 -0.99477 0.00004 0.01953 -0.00018 0.01935 -0.97542 D21 1.10239 0.00000 0.01988 -0.00073 0.01915 1.12155 D22 -3.12517 -0.00003 0.01931 -0.00072 0.01859 -3.10659 D23 2.14471 0.00010 0.02174 0.00124 0.02297 2.16768 D24 -2.04132 0.00006 0.02209 0.00069 0.02278 -2.01854 D25 0.01430 0.00003 0.02152 0.00069 0.02221 0.03652 D26 -0.00318 0.00004 0.00043 0.00096 0.00139 -0.00179 D27 3.13523 0.00006 0.00032 0.00162 0.00194 3.13717 D28 3.14061 -0.00001 -0.00187 -0.00052 -0.00238 3.13823 D29 -0.00417 0.00001 -0.00197 0.00014 -0.00183 -0.00600 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.065552 0.001800 NO RMS Displacement 0.020750 0.001200 NO Predicted change in Energy=-3.402446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518159 -0.122696 -0.205379 2 1 0 -1.575045 -0.232173 -1.275104 3 6 0 -0.723171 1.063528 0.280150 4 1 0 -1.214281 1.979537 -0.038038 5 1 0 -0.692581 1.070216 1.364652 6 6 0 -2.122776 -0.994684 0.572453 7 1 0 -2.678912 -1.820614 0.171832 8 1 0 -2.085241 -0.920941 1.643851 9 6 0 1.518398 -0.121928 0.205356 10 1 0 1.575602 -0.231283 1.275076 11 6 0 0.722810 1.063933 -0.280077 12 1 0 1.213437 1.980171 0.038194 13 1 0 0.692217 1.070700 -1.364577 14 6 0 2.123155 -0.993747 -0.572551 15 1 0 2.679711 -1.819429 -0.172004 16 1 0 2.085349 -0.920092 -1.643947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076816 0.000000 3 C 1.508268 2.196212 0.000000 4 H 2.130664 2.559716 1.086971 0.000000 5 H 2.137665 3.072990 1.084953 1.751163 0.000000 6 C 1.315654 2.072413 2.506106 3.169235 2.633789 7 H 2.091067 2.415634 3.486392 4.078031 3.704757 8 H 2.092470 3.042203 2.766411 3.464116 2.445845 9 C 3.064209 3.431225 2.536834 3.455854 2.766514 10 H 3.431457 4.053393 2.819711 3.794133 2.616597 11 C 2.536851 2.819594 1.550715 2.156209 2.169909 12 H 3.455864 3.794055 2.156207 2.428914 2.494076 13 H 2.766531 2.616479 2.169909 2.494079 3.060450 14 C 3.762009 3.840607 3.614007 4.501622 3.992627 15 H 4.527928 4.673239 4.482799 5.441808 4.699332 16 H 3.961135 3.742695 3.940137 4.677003 4.553009 6 7 8 9 10 6 C 0.000000 7 H 1.073287 0.000000 8 H 1.074589 1.824471 0.000000 9 C 3.762261 4.528141 3.961553 0.000000 10 H 3.841154 4.673758 3.743448 1.076816 0.000000 11 C 3.614149 4.482917 3.940353 1.508267 2.196210 12 H 4.501723 5.441893 4.677164 2.130672 2.559603 13 H 3.992753 4.699442 4.553191 2.137668 3.072995 14 C 4.397609 4.929266 4.756925 1.315651 2.072412 15 H 4.929332 5.369643 5.177778 2.091067 2.415638 16 H 4.756712 5.177468 5.310691 2.092467 3.042202 11 12 13 14 15 11 C 0.000000 12 H 1.086970 0.000000 13 H 1.084953 1.751164 0.000000 14 C 2.506103 3.169351 2.633786 0.000000 15 H 3.486391 4.078126 3.704755 1.073287 0.000000 16 H 2.766407 3.464298 2.445837 1.074590 1.824469 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 -1.458504 -0.111973 -0.468984 2 1 0 -1.326535 -0.221529 -1.532052 3 6 0 -0.760922 1.074104 0.148651 4 1 0 -1.188240 1.990203 -0.250935 5 1 0 -0.921401 1.080879 1.221648 6 6 0 -2.190628 -0.983749 0.190522 7 1 0 -2.667907 -1.809581 -0.301564 8 1 0 -2.341950 -0.909922 1.251839 9 6 0 1.458608 -0.111892 0.469014 10 1 0 1.326898 -0.221167 1.532143 11 6 0 0.761010 1.074116 -0.148735 12 1 0 1.188296 1.990265 0.250767 13 1 0 0.921489 1.080796 -1.221733 14 6 0 2.190447 -0.983922 -0.190465 15 1 0 2.667741 -1.809702 0.301696 16 1 0 2.341539 -0.910352 -1.251832 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7560516 2.1829516 1.7822210 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7234678485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691666632 A.U. after 10 cycles Convg = 0.2203D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048641 0.000033737 -0.000037848 2 1 0.000002170 -0.000025715 -0.000000426 3 6 -0.000000786 -0.000000299 -0.000005442 4 1 -0.000008980 -0.000000311 0.000019944 5 1 0.000022131 0.000020936 -0.000005986 6 6 -0.000015652 -0.000016229 -0.000015162 7 1 0.000005350 -0.000004298 0.000005064 8 1 0.000015469 -0.000006695 0.000002738 9 6 0.000048836 0.000038048 0.000039767 10 1 -0.000004157 -0.000027063 0.000000481 11 6 -0.000000558 -0.000002828 0.000006642 12 1 0.000009755 -0.000000620 -0.000020279 13 1 -0.000022586 0.000020480 0.000005681 14 6 0.000020426 -0.000017265 0.000012072 15 1 -0.000006017 -0.000004468 -0.000004689 16 1 -0.000016760 -0.000007411 -0.000002557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048836 RMS 0.000018899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000051562 RMS 0.000016903 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.41D-06 DEPred=-3.40D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 7.85D-02 DXNew= 2.4000D+00 2.3564D-01 Trust test= 1.00D+00 RLast= 7.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00157 0.00399 0.00660 0.01723 0.01837 Eigenvalues --- 0.03187 0.03194 0.03204 0.03340 0.04124 Eigenvalues --- 0.04661 0.05420 0.05579 0.09227 0.09797 Eigenvalues --- 0.12760 0.13017 0.15974 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16047 0.20075 0.21963 Eigenvalues --- 0.22000 0.22720 0.30324 0.31555 0.33356 Eigenvalues --- 0.35408 0.35481 0.35509 0.35859 0.36407 Eigenvalues --- 0.36416 0.36769 0.36798 0.36810 0.36830 Eigenvalues --- 0.62633 0.63060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.00188860D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71207 0.30271 -0.00484 0.00293 -0.01287 Iteration 1 RMS(Cart)= 0.00388415 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03489 0.00000 0.00000 0.00001 0.00001 2.03490 R2 2.85021 0.00005 0.00010 -0.00002 0.00008 2.85029 R3 2.48623 0.00001 0.00002 -0.00001 0.00001 2.48623 R4 2.05408 0.00000 -0.00006 0.00005 -0.00001 2.05407 R5 2.05026 -0.00001 -0.00001 -0.00002 -0.00002 2.05024 R6 2.93043 0.00001 0.00026 -0.00012 0.00014 2.93057 R7 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.03489 0.00000 0.00000 0.00001 0.00001 2.03490 R10 2.85021 0.00005 0.00010 -0.00002 0.00008 2.85029 R11 2.48622 0.00002 0.00002 -0.00001 0.00001 2.48623 R12 2.05408 0.00000 -0.00006 0.00005 -0.00001 2.05406 R13 2.05026 0.00000 -0.00001 -0.00002 -0.00002 2.05024 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.01263 0.00002 0.00002 0.00004 0.00007 2.01269 A2 2.08939 -0.00002 -0.00005 -0.00006 -0.00010 2.08929 A3 2.18117 0.00001 0.00002 0.00001 0.00004 2.18120 A4 1.90753 -0.00001 0.00002 0.00000 0.00002 1.90755 A5 1.91929 0.00003 0.00013 0.00010 0.00023 1.91952 A6 1.95562 -0.00001 -0.00016 0.00009 -0.00008 1.95554 A7 1.87565 -0.00001 -0.00003 -0.00004 -0.00007 1.87558 A8 1.89160 0.00003 0.00020 -0.00008 0.00011 1.89171 A9 1.91222 -0.00003 -0.00014 -0.00008 -0.00022 1.91200 A10 2.12642 0.00001 -0.00002 0.00008 0.00005 2.12648 A11 2.12695 -0.00001 0.00001 -0.00007 -0.00005 2.12690 A12 2.02981 0.00000 0.00001 -0.00001 0.00000 2.02981 A13 2.01263 0.00002 0.00002 0.00005 0.00007 2.01269 A14 2.08939 -0.00002 -0.00004 -0.00006 -0.00010 2.08929 A15 2.18117 0.00001 0.00003 0.00001 0.00004 2.18120 A16 1.95560 -0.00001 -0.00016 0.00009 -0.00007 1.95553 A17 1.89159 0.00003 0.00020 -0.00008 0.00011 1.89171 A18 1.91222 -0.00003 -0.00014 -0.00008 -0.00022 1.91200 A19 1.90754 -0.00001 0.00001 0.00001 0.00002 1.90755 A20 1.91930 0.00003 0.00013 0.00009 0.00022 1.91952 A21 1.87565 -0.00001 -0.00003 -0.00004 -0.00007 1.87558 A22 2.12643 0.00001 -0.00002 0.00007 0.00005 2.12648 A23 2.12695 -0.00001 0.00002 -0.00007 -0.00005 2.12690 A24 2.02981 0.00000 0.00000 0.00001 0.00000 2.02981 D1 1.12189 0.00001 -0.00279 -0.00014 -0.00293 1.11896 D2 -3.10626 0.00001 -0.00275 -0.00012 -0.00287 -3.10913 D3 -0.97508 -0.00001 -0.00295 -0.00009 -0.00304 -0.97812 D4 -2.01818 -0.00001 -0.00363 0.00001 -0.00362 -2.02181 D5 0.03685 -0.00001 -0.00359 0.00003 -0.00356 0.03329 D6 2.16803 -0.00003 -0.00379 0.00006 -0.00373 2.16430 D7 -0.00180 0.00000 -0.00041 0.00035 -0.00007 -0.00187 D8 3.13712 -0.00002 -0.00051 -0.00004 -0.00054 3.13658 D9 3.13821 0.00001 0.00046 0.00019 0.00065 3.13886 D10 -0.00605 -0.00001 0.00037 -0.00019 0.00018 -0.00588 D11 -1.11566 -0.00002 -0.00167 -0.00155 -0.00322 -1.11888 D12 3.06129 -0.00002 -0.00171 -0.00156 -0.00327 3.05802 D13 1.01954 -0.00001 -0.00171 -0.00143 -0.00313 1.01641 D14 3.06130 -0.00002 -0.00172 -0.00155 -0.00327 3.05802 D15 0.95506 -0.00001 -0.00176 -0.00157 -0.00333 0.95174 D16 -1.08669 0.00000 -0.00175 -0.00143 -0.00319 -1.08987 D17 1.01955 -0.00001 -0.00171 -0.00142 -0.00313 1.01642 D18 -1.08668 0.00000 -0.00175 -0.00144 -0.00319 -1.08987 D19 -3.12843 0.00001 -0.00175 -0.00130 -0.00305 -3.13148 D20 -0.97542 -0.00001 -0.00296 0.00002 -0.00295 -0.97837 D21 1.12155 0.00001 -0.00282 -0.00002 -0.00284 1.11871 D22 -3.10659 0.00001 -0.00277 -0.00001 -0.00278 -3.10937 D23 2.16768 -0.00003 -0.00383 0.00018 -0.00366 2.16403 D24 -2.01854 -0.00001 -0.00369 0.00014 -0.00355 -2.02208 D25 0.03652 -0.00001 -0.00364 0.00015 -0.00349 0.03303 D26 -0.00179 0.00000 -0.00041 0.00035 -0.00007 -0.00186 D27 3.13717 -0.00002 -0.00053 -0.00006 -0.00058 3.13658 D28 3.13823 0.00002 0.00049 0.00018 0.00067 3.13890 D29 -0.00600 -0.00001 0.00038 -0.00022 0.00015 -0.00584 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.011134 0.001800 NO RMS Displacement 0.003886 0.001200 NO Predicted change in Energy=-3.731567D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518932 -0.121030 -0.206459 2 1 0 -1.578856 -0.227253 -1.276352 3 6 0 -0.723071 1.064067 0.280519 4 1 0 -1.213881 1.980826 -0.035948 5 1 0 -0.691704 1.069202 1.364994 6 6 0 -2.120345 -0.996159 0.570334 7 1 0 -2.676797 -1.821405 0.168745 8 1 0 -2.079349 -0.926020 1.641848 9 6 0 1.519150 -0.120281 0.206437 10 1 0 1.579318 -0.226423 1.276323 11 6 0 0.722702 1.064457 -0.280454 12 1 0 1.213044 1.981439 0.036087 13 1 0 0.691333 1.069659 -1.364927 14 6 0 2.120759 -0.995213 -0.570425 15 1 0 2.677606 -1.820225 -0.168900 16 1 0 2.079537 -0.925143 -1.641934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076821 0.000000 3 C 1.508310 2.196298 0.000000 4 H 2.130711 2.558793 1.086965 0.000000 5 H 2.137855 3.073197 1.084940 1.751103 0.000000 6 C 1.315658 2.072360 2.506172 3.170441 2.634049 7 H 2.091101 2.415595 3.486472 4.079091 3.705026 8 H 2.092442 3.042147 2.766433 3.466091 2.446041 9 C 3.066012 3.436240 2.536873 3.455844 2.764960 10 H 3.436409 4.060814 2.820990 3.794201 2.616113 11 C 2.536884 2.820903 1.550790 2.156355 2.169808 12 H 3.455850 3.794143 2.156354 2.427994 2.495243 13 H 2.764970 2.616024 2.169808 2.495245 3.060272 14 C 3.760854 3.843858 3.612771 4.501366 3.989688 15 H 4.527649 4.677763 4.481709 5.441445 4.696155 16 H 3.956787 3.742263 3.937943 4.676585 4.549594 6 7 8 9 10 6 C 0.000000 7 H 1.073287 0.000000 8 H 1.074589 1.824470 0.000000 9 C 3.761051 4.527827 3.957122 0.000000 10 H 3.844271 4.678164 3.742845 1.076821 0.000000 11 C 3.612879 4.481805 3.938112 1.508309 2.196296 12 H 4.501444 5.441515 4.676713 2.130716 2.558711 13 H 3.989784 4.696244 4.549737 2.137855 3.073199 14 C 4.391845 4.923973 4.747615 1.315657 2.072360 15 H 4.924011 5.365038 5.167884 2.091102 2.415598 16 H 4.747439 5.167645 5.299014 2.092441 3.042147 11 12 13 14 15 11 C 0.000000 12 H 1.086964 0.000000 13 H 1.084940 1.751104 0.000000 14 C 2.506170 3.170531 2.634045 0.000000 15 H 3.486471 4.079168 3.705023 1.073287 0.000000 16 H 2.766430 3.466235 2.446033 1.074589 1.824469 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 -1.459571 -0.110464 -0.468643 2 1 0 -1.331685 -0.216752 -1.532547 3 6 0 -0.760737 1.074481 0.149850 4 1 0 -1.188486 1.991333 -0.247525 5 1 0 -0.919313 1.079689 1.223126 6 6 0 -2.187657 -0.985395 0.191163 7 1 0 -2.665594 -1.810539 -0.301439 8 1 0 -2.334472 -0.915187 1.253357 9 6 0 1.459655 -0.110399 0.468667 10 1 0 1.331958 -0.216477 1.532615 11 6 0 0.760806 1.074490 -0.149915 12 1 0 1.188530 1.991381 0.247393 13 1 0 0.919382 1.079621 -1.223191 14 6 0 2.187518 -0.985530 -0.191117 15 1 0 2.665452 -1.810643 0.301541 16 1 0 2.334143 -0.915528 -1.253352 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7471849 2.1857472 1.7835003 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7339747673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691667001 A.U. after 9 cycles Convg = 0.3066D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005511 0.000008767 -0.000001365 2 1 -0.000002140 -0.000000707 -0.000001796 3 6 -0.000000311 -0.000000274 -0.000000196 4 1 -0.000003183 -0.000003803 0.000004553 5 1 -0.000003342 0.000002452 0.000003356 6 6 0.000010876 -0.000011481 -0.000003760 7 1 -0.000003420 0.000003961 0.000000828 8 1 -0.000003167 0.000001628 0.000001593 9 6 0.000005228 0.000009449 0.000001881 10 1 0.000001496 -0.000001261 0.000001860 11 6 0.000000031 -0.000001153 0.000000767 12 1 0.000003740 -0.000003809 -0.000004927 13 1 0.000002907 0.000002305 -0.000003558 14 6 -0.000010108 -0.000011967 0.000002971 15 1 0.000003732 0.000004241 -0.000000724 16 1 0.000003171 0.000001653 -0.000001483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011967 RMS 0.000004585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010668 RMS 0.000003203 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.69D-07 DEPred=-3.73D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 1.49D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00149 0.00374 0.00660 0.01723 0.01885 Eigenvalues --- 0.03192 0.03194 0.03232 0.03505 0.04125 Eigenvalues --- 0.04663 0.05421 0.05576 0.09226 0.09993 Eigenvalues --- 0.12760 0.13120 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16106 0.20075 0.21963 Eigenvalues --- 0.22000 0.22754 0.30479 0.31555 0.33771 Eigenvalues --- 0.35408 0.35483 0.35539 0.35879 0.36406 Eigenvalues --- 0.36416 0.36768 0.36798 0.36811 0.36833 Eigenvalues --- 0.62636 0.63062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.11369123D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11835 -0.09448 -0.01342 -0.01766 0.00720 Iteration 1 RMS(Cart)= 0.00138012 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03490 0.00000 0.00000 0.00001 0.00001 2.03490 R2 2.85029 0.00000 -0.00003 0.00002 -0.00001 2.85029 R3 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.05407 0.00000 0.00000 -0.00001 -0.00001 2.05405 R5 2.05024 0.00000 -0.00001 0.00001 0.00000 2.05024 R6 2.93057 0.00001 0.00008 -0.00001 0.00006 2.93063 R7 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02821 R8 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 R9 2.03490 0.00000 0.00000 0.00001 0.00001 2.03490 R10 2.85029 0.00000 -0.00003 0.00002 -0.00001 2.85028 R11 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R13 2.05024 0.00000 -0.00001 0.00001 0.00001 2.05024 R14 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02821 R15 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 A1 2.01269 0.00000 0.00001 -0.00001 0.00000 2.01270 A2 2.08929 0.00000 0.00000 -0.00002 -0.00002 2.08927 A3 2.18120 0.00000 -0.00001 0.00003 0.00002 2.18122 A4 1.90755 0.00000 -0.00001 -0.00001 -0.00002 1.90753 A5 1.91952 0.00000 0.00000 0.00004 0.00004 1.91956 A6 1.95554 0.00000 -0.00002 -0.00002 -0.00004 1.95550 A7 1.87558 0.00000 0.00001 -0.00003 -0.00002 1.87556 A8 1.89171 0.00001 0.00003 0.00001 0.00004 1.89175 A9 1.91200 0.00000 0.00000 0.00000 0.00000 1.91200 A10 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A11 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12689 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A13 2.01269 0.00000 0.00002 -0.00001 0.00000 2.01270 A14 2.08929 0.00000 0.00000 -0.00002 -0.00002 2.08927 A15 2.18120 0.00000 -0.00001 0.00003 0.00002 2.18122 A16 1.95553 0.00000 -0.00002 -0.00002 -0.00004 1.95550 A17 1.89171 0.00001 0.00003 0.00002 0.00004 1.89175 A18 1.91200 0.00000 0.00000 0.00000 0.00000 1.91200 A19 1.90755 -0.00001 -0.00002 -0.00001 -0.00002 1.90753 A20 1.91952 0.00000 0.00000 0.00004 0.00004 1.91956 A21 1.87558 0.00000 0.00001 -0.00003 -0.00002 1.87556 A22 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12689 A24 2.02981 0.00000 0.00001 -0.00001 0.00000 2.02981 D1 1.11896 0.00000 -0.00113 -0.00010 -0.00123 1.11773 D2 -3.10913 0.00000 -0.00113 -0.00012 -0.00125 -3.11038 D3 -0.97812 0.00000 -0.00114 -0.00010 -0.00125 -0.97937 D4 -2.02181 0.00000 -0.00129 0.00000 -0.00130 -2.02310 D5 0.03329 0.00000 -0.00129 -0.00002 -0.00131 0.03198 D6 2.16430 0.00000 -0.00130 0.00000 -0.00131 2.16299 D7 -0.00187 0.00000 -0.00002 -0.00011 -0.00013 -0.00200 D8 3.13658 0.00000 -0.00002 0.00012 0.00010 3.13667 D9 3.13886 0.00000 0.00015 -0.00022 -0.00006 3.13880 D10 -0.00588 0.00000 0.00015 0.00001 0.00016 -0.00571 D11 -1.11888 -0.00001 -0.00093 -0.00028 -0.00121 -1.12009 D12 3.05802 0.00000 -0.00092 -0.00027 -0.00119 3.05684 D13 1.01641 0.00000 -0.00094 -0.00024 -0.00118 1.01523 D14 3.05802 0.00000 -0.00092 -0.00027 -0.00119 3.05684 D15 0.95174 0.00000 -0.00090 -0.00026 -0.00116 0.95058 D16 -1.08987 0.00000 -0.00093 -0.00023 -0.00116 -1.09103 D17 1.01642 0.00000 -0.00094 -0.00024 -0.00118 1.01523 D18 -1.08987 0.00000 -0.00093 -0.00023 -0.00116 -1.09103 D19 -3.13148 0.00000 -0.00095 -0.00021 -0.00116 -3.13264 D20 -0.97837 0.00000 -0.00112 -0.00004 -0.00116 -0.97953 D21 1.11871 0.00000 -0.00111 -0.00003 -0.00115 1.11756 D22 -3.10937 0.00000 -0.00111 -0.00005 -0.00116 -3.11053 D23 2.16403 0.00000 -0.00129 0.00008 -0.00121 2.16282 D24 -2.02208 0.00000 -0.00128 0.00008 -0.00120 -2.02328 D25 0.03303 0.00000 -0.00128 0.00007 -0.00121 0.03181 D26 -0.00186 0.00000 -0.00002 -0.00012 -0.00014 -0.00200 D27 3.13658 0.00000 -0.00003 0.00013 0.00010 3.13669 D28 3.13890 0.00000 0.00016 -0.00024 -0.00009 3.13881 D29 -0.00584 0.00000 0.00015 0.00001 0.00016 -0.00569 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003810 0.001800 NO RMS Displacement 0.001380 0.001200 NO Predicted change in Energy=-2.427828D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519223 -0.120448 -0.206817 2 1 0 -1.580385 -0.225371 -1.276771 3 6 0 -0.723031 1.064209 0.280680 4 1 0 -1.213741 1.981229 -0.035165 5 1 0 -0.691426 1.068759 1.365152 6 6 0 -2.119495 -0.996705 0.569587 7 1 0 -2.676299 -1.821529 0.167625 8 1 0 -2.077333 -0.927841 1.641140 9 6 0 1.519402 -0.119734 0.206795 10 1 0 1.580737 -0.224613 1.276744 11 6 0 0.722649 1.064576 -0.280625 12 1 0 1.212916 1.981811 0.035282 13 1 0 0.691042 1.069183 -1.365097 14 6 0 2.119940 -0.995758 -0.569668 15 1 0 2.677131 -1.820347 -0.167760 16 1 0 2.077628 -0.926922 -1.641216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.508306 2.196298 0.000000 4 H 2.130688 2.558340 1.086959 0.000000 5 H 2.137884 3.073237 1.084943 1.751086 0.000000 6 C 1.315658 2.072351 2.506182 3.170837 2.634094 7 H 2.091102 2.415580 3.486477 4.079359 3.705072 8 H 2.092442 3.042142 2.766451 3.466768 2.446083 9 C 3.066645 3.438140 2.536865 3.455816 2.764429 10 H 3.438249 4.063636 2.821446 3.794200 2.615981 11 C 2.536872 2.821390 1.550824 2.156411 2.169841 12 H 3.455820 3.794162 2.156410 2.427680 2.495744 13 H 2.764436 2.615923 2.169841 2.495745 3.060307 14 C 3.760496 3.845243 3.612345 4.501286 3.988676 15 H 4.527755 4.679775 4.481391 5.441364 4.695096 16 H 3.955406 3.742466 3.937256 4.676522 4.548479 6 7 8 9 10 6 C 0.000000 7 H 1.073284 0.000000 8 H 1.074590 1.824468 0.000000 9 C 3.760620 4.527863 3.955614 0.000000 10 H 3.845506 4.680026 3.742832 1.076825 0.000000 11 C 3.612413 4.481449 3.937361 1.508305 2.196297 12 H 4.501334 5.441407 4.676601 2.130691 2.558286 13 H 3.988736 4.695151 4.548568 2.137885 3.073238 14 C 4.389842 4.922337 4.744405 1.315659 2.072351 15 H 4.922366 5.363925 5.164650 2.091103 2.415582 16 H 4.744298 5.164499 5.295051 2.092442 3.042142 11 12 13 14 15 11 C 0.000000 12 H 1.086958 0.000000 13 H 1.084943 1.751086 0.000000 14 C 2.506181 3.170895 2.634092 0.000000 15 H 3.486477 4.079406 3.705071 1.073284 0.000000 16 H 2.766450 3.466858 2.446079 1.074590 1.824468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459967 -0.109921 -0.468501 2 1 0 -1.333686 -0.214888 -1.532732 3 6 0 -0.760677 1.074581 0.150318 4 1 0 -1.188594 1.991697 -0.246251 5 1 0 -0.918616 1.079184 1.223693 6 6 0 -2.186607 -0.985998 0.191378 7 1 0 -2.665001 -1.810716 -0.301488 8 1 0 -2.331883 -0.917084 1.253870 9 6 0 1.460018 -0.109879 0.468516 10 1 0 1.333861 -0.214713 1.532774 11 6 0 0.760720 1.074587 -0.150359 12 1 0 1.188621 1.991727 0.246168 13 1 0 0.918659 1.079142 -1.223734 14 6 0 2.186519 -0.986083 -0.191350 15 1 0 2.664917 -1.810777 0.301553 16 1 0 2.331680 -0.917297 -1.253866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7443090 2.1866729 1.7839322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7377304195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691667022 A.U. after 8 cycles Convg = 0.8353D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003150 0.000001063 0.000005123 2 1 0.000001209 0.000000798 -0.000000484 3 6 0.000003467 -0.000000676 -0.000002881 4 1 -0.000002130 -0.000001584 -0.000000437 5 1 -0.000001067 -0.000000513 0.000000611 6 6 -0.000005070 0.000004740 -0.000000867 7 1 0.000002778 -0.000002247 -0.000000138 8 1 0.000001222 -0.000001251 -0.000000399 9 6 0.000003659 0.000000659 -0.000005464 10 1 -0.000001783 0.000000338 0.000000454 11 6 -0.000003837 -0.000001148 0.000003055 12 1 0.000002524 -0.000001566 0.000000237 13 1 0.000000796 -0.000000661 -0.000000607 14 6 0.000005827 0.000005876 0.000001273 15 1 -0.000002874 -0.000002328 0.000000144 16 1 -0.000001570 -0.000001500 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005876 RMS 0.000002524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004566 RMS 0.000001667 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.10D-08 DEPred=-2.43D-08 R= 8.63D-01 Trust test= 8.63D-01 RLast= 5.54D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00155 0.00351 0.00659 0.01723 0.01839 Eigenvalues --- 0.03193 0.03194 0.03299 0.03774 0.04125 Eigenvalues --- 0.04619 0.05421 0.05572 0.09226 0.10066 Eigenvalues --- 0.12759 0.13078 0.15989 0.15997 0.16000 Eigenvalues --- 0.16000 0.16004 0.16190 0.20214 0.21961 Eigenvalues --- 0.22000 0.22763 0.30496 0.31555 0.34105 Eigenvalues --- 0.35408 0.35483 0.35553 0.35849 0.36391 Eigenvalues --- 0.36416 0.36769 0.36798 0.36811 0.36836 Eigenvalues --- 0.62651 0.63064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.88447048D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.76851 0.30389 -0.06074 -0.00937 -0.00229 Iteration 1 RMS(Cart)= 0.00017206 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85029 0.00000 0.00000 -0.00001 0.00000 2.85028 R3 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R5 2.05024 0.00000 0.00000 0.00001 0.00000 2.05025 R6 2.93063 0.00000 -0.00001 0.00000 0.00000 2.93063 R7 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85028 0.00000 0.00000 -0.00001 0.00000 2.85028 R11 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R13 2.05024 0.00000 0.00000 0.00001 0.00000 2.05025 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.01270 0.00000 0.00001 -0.00002 -0.00001 2.01268 A2 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A3 2.18122 0.00000 -0.00001 0.00002 0.00001 2.18123 A4 1.90753 0.00000 0.00000 -0.00002 -0.00002 1.90750 A5 1.91956 0.00000 0.00000 -0.00001 -0.00001 1.91955 A6 1.95550 0.00000 0.00002 -0.00001 0.00001 1.95552 A7 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A8 1.89175 0.00000 -0.00001 0.00002 0.00001 1.89176 A9 1.91200 0.00000 -0.00001 0.00002 0.00001 1.91202 A10 2.12648 0.00000 0.00000 -0.00001 0.00000 2.12648 A11 2.12689 0.00000 0.00000 0.00001 0.00000 2.12690 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A13 2.01270 0.00000 0.00001 -0.00002 -0.00001 2.01268 A14 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A15 2.18122 0.00000 -0.00001 0.00002 0.00001 2.18123 A16 1.95550 0.00000 0.00002 0.00000 0.00002 1.95551 A17 1.89175 0.00000 -0.00001 0.00002 0.00001 1.89176 A18 1.91200 0.00000 -0.00001 0.00002 0.00001 1.91202 A19 1.90753 0.00000 0.00000 -0.00002 -0.00002 1.90751 A20 1.91956 0.00000 0.00000 -0.00001 -0.00001 1.91955 A21 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A22 2.12648 0.00000 0.00000 -0.00001 0.00000 2.12648 A23 2.12689 0.00000 0.00000 0.00001 0.00000 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 1.11773 0.00000 0.00019 0.00000 0.00019 1.11792 D2 -3.11038 0.00000 0.00019 -0.00002 0.00017 -3.11021 D3 -0.97937 0.00000 0.00019 -0.00001 0.00018 -0.97918 D4 -2.02310 0.00000 0.00019 -0.00002 0.00017 -2.02294 D5 0.03198 0.00000 0.00019 -0.00004 0.00015 0.03213 D6 2.16299 0.00000 0.00019 -0.00003 0.00016 2.16315 D7 -0.00200 0.00000 0.00004 0.00001 0.00004 -0.00196 D8 3.13667 0.00000 -0.00004 -0.00001 -0.00005 3.13662 D9 3.13880 0.00000 0.00004 0.00003 0.00007 3.13887 D10 -0.00571 0.00000 -0.00004 0.00001 -0.00003 -0.00574 D11 -1.12009 0.00000 0.00012 -0.00003 0.00009 -1.12000 D12 3.05684 0.00000 0.00011 -0.00001 0.00010 3.05694 D13 1.01523 0.00000 0.00012 -0.00003 0.00009 1.01532 D14 3.05684 0.00000 0.00011 -0.00001 0.00010 3.05694 D15 0.95058 0.00000 0.00011 0.00001 0.00011 0.95069 D16 -1.09103 0.00000 0.00012 -0.00001 0.00011 -1.09093 D17 1.01523 0.00000 0.00012 -0.00003 0.00009 1.01532 D18 -1.09103 0.00000 0.00012 -0.00001 0.00011 -1.09092 D19 -3.13264 0.00000 0.00013 -0.00003 0.00010 -3.13254 D20 -0.97953 0.00000 0.00018 0.00005 0.00023 -0.97930 D21 1.11756 0.00000 0.00018 0.00005 0.00023 1.11780 D22 -3.11053 0.00000 0.00018 0.00003 0.00021 -3.11032 D23 2.16282 0.00000 0.00018 0.00003 0.00020 2.16302 D24 -2.02328 0.00000 0.00017 0.00003 0.00021 -2.02307 D25 0.03181 0.00000 0.00017 0.00001 0.00019 0.03200 D26 -0.00200 0.00000 0.00004 0.00001 0.00005 -0.00195 D27 3.13669 0.00000 -0.00004 -0.00002 -0.00006 3.13663 D28 3.13881 0.00000 0.00005 0.00003 0.00007 3.13889 D29 -0.00569 0.00000 -0.00004 0.00000 -0.00003 -0.00572 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.454975D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0849 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.319 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7061 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9749 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2932 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9829 -DE/DX = 0.0 ! ! A6 A(1,3,11) 112.042 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4614 -DE/DX = 0.0 ! ! A8 A(4,3,11) 108.3894 -DE/DX = 0.0 ! ! A9 A(5,3,11) 109.5498 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8384 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.862 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.319 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7061 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9749 -DE/DX = 0.0 ! ! A16 A(3,11,9) 112.0416 -DE/DX = 0.0 ! ! A17 A(3,11,12) 108.3894 -DE/DX = 0.0 ! ! A18 A(3,11,13) 109.5498 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.2935 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.983 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4615 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8385 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.862 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2994 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 64.041 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.2114 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -56.1136 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -115.9153 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 1.8323 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 123.9302 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.1146 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 179.7181 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 179.8399 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.3274 -DE/DX = 0.0 ! ! D11 D(1,3,11,9) -64.1763 -DE/DX = 0.0 ! ! D12 D(1,3,11,12) 175.1438 -DE/DX = 0.0 ! ! D13 D(1,3,11,13) 58.1684 -DE/DX = 0.0 ! ! D14 D(4,3,11,9) 175.1439 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) 54.464 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) -62.5115 -DE/DX = 0.0 ! ! D17 D(5,3,11,9) 58.1685 -DE/DX = 0.0 ! ! D18 D(5,3,11,12) -62.5114 -DE/DX = 0.0 ! ! D19 D(5,3,11,13) -179.4868 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) -56.1227 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) 64.0318 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) -178.2203 -DE/DX = 0.0 ! ! D23 D(14,9,11,3) 123.9203 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) -115.9253 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) 1.8227 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -0.1144 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) 179.7189 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 179.8408 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -0.3259 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519223 -0.120448 -0.206817 2 1 0 -1.580385 -0.225371 -1.276771 3 6 0 -0.723031 1.064209 0.280680 4 1 0 -1.213741 1.981229 -0.035165 5 1 0 -0.691426 1.068759 1.365152 6 6 0 -2.119495 -0.996705 0.569587 7 1 0 -2.676299 -1.821529 0.167625 8 1 0 -2.077333 -0.927841 1.641140 9 6 0 1.519402 -0.119734 0.206795 10 1 0 1.580737 -0.224613 1.276744 11 6 0 0.722649 1.064576 -0.280625 12 1 0 1.212916 1.981811 0.035282 13 1 0 0.691042 1.069183 -1.365097 14 6 0 2.119940 -0.995758 -0.569668 15 1 0 2.677131 -1.820347 -0.167760 16 1 0 2.077628 -0.926922 -1.641216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.508306 2.196298 0.000000 4 H 2.130688 2.558340 1.086959 0.000000 5 H 2.137884 3.073237 1.084943 1.751086 0.000000 6 C 1.315658 2.072351 2.506182 3.170837 2.634094 7 H 2.091102 2.415580 3.486477 4.079359 3.705072 8 H 2.092442 3.042142 2.766451 3.466768 2.446083 9 C 3.066645 3.438140 2.536865 3.455816 2.764429 10 H 3.438249 4.063636 2.821446 3.794200 2.615981 11 C 2.536872 2.821390 1.550824 2.156411 2.169841 12 H 3.455820 3.794162 2.156410 2.427680 2.495744 13 H 2.764436 2.615923 2.169841 2.495745 3.060307 14 C 3.760496 3.845243 3.612345 4.501286 3.988676 15 H 4.527755 4.679775 4.481391 5.441364 4.695096 16 H 3.955406 3.742466 3.937256 4.676522 4.548479 6 7 8 9 10 6 C 0.000000 7 H 1.073284 0.000000 8 H 1.074590 1.824468 0.000000 9 C 3.760620 4.527863 3.955614 0.000000 10 H 3.845506 4.680026 3.742832 1.076825 0.000000 11 C 3.612413 4.481449 3.937361 1.508305 2.196297 12 H 4.501334 5.441407 4.676601 2.130691 2.558286 13 H 3.988736 4.695151 4.548568 2.137885 3.073238 14 C 4.389842 4.922337 4.744405 1.315659 2.072351 15 H 4.922366 5.363925 5.164650 2.091103 2.415582 16 H 4.744298 5.164499 5.295051 2.092442 3.042142 11 12 13 14 15 11 C 0.000000 12 H 1.086958 0.000000 13 H 1.084943 1.751086 0.000000 14 C 2.506181 3.170895 2.634092 0.000000 15 H 3.486477 4.079406 3.705071 1.073284 0.000000 16 H 2.766450 3.466858 2.446079 1.074590 1.824468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459967 -0.109921 -0.468501 2 1 0 -1.333686 -0.214888 -1.532732 3 6 0 -0.760677 1.074581 0.150318 4 1 0 -1.188594 1.991697 -0.246251 5 1 0 -0.918616 1.079184 1.223693 6 6 0 -2.186607 -0.985998 0.191378 7 1 0 -2.665001 -1.810716 -0.301488 8 1 0 -2.331883 -0.917084 1.253870 9 6 0 1.460018 -0.109879 0.468516 10 1 0 1.333861 -0.214713 1.532774 11 6 0 0.760720 1.074587 -0.150359 12 1 0 1.188621 1.991727 0.246168 13 1 0 0.918659 1.079142 -1.223734 14 6 0 2.186519 -0.986083 -0.191350 15 1 0 2.664917 -1.810777 0.301553 16 1 0 2.331680 -0.917297 -1.253866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7443090 2.1866729 1.7839322 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59897 -0.55353 -0.52381 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35711 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84680 0.90493 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94782 1.01702 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09196 1.12179 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48701 1.62139 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72964 1.76962 1.97845 2.18686 2.25563 Alpha virt. eigenvalues -- 2.49053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266734 0.398151 0.267086 -0.048813 -0.050527 0.549009 2 H 0.398151 0.461022 -0.041261 -0.000154 0.002267 -0.040204 3 C 0.267086 -0.041261 5.458642 0.387700 0.391221 -0.078348 4 H -0.048813 -0.000154 0.387700 0.503815 -0.023224 0.000533 5 H -0.050527 0.002267 0.391221 -0.023224 0.501008 0.001954 6 C 0.549009 -0.040204 -0.078348 0.000533 0.001954 5.187652 7 H -0.051146 -0.002165 0.002631 -0.000064 0.000056 0.396373 8 H -0.055068 0.002328 -0.001964 0.000080 0.002358 0.399978 9 C 0.001762 0.000186 -0.090302 0.003923 -0.001258 0.000696 10 H 0.000186 0.000019 -0.000403 -0.000024 0.001945 0.000060 11 C -0.090298 -0.000404 0.248411 -0.045025 -0.041200 0.000848 12 H 0.003922 -0.000024 -0.045026 -0.001409 -0.001293 -0.000049 13 H -0.001258 0.001946 -0.041200 -0.001293 0.002908 0.000081 14 C 0.000696 0.000060 0.000847 -0.000049 0.000081 -0.000064 15 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 16 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 7 8 9 10 11 12 1 C -0.051146 -0.055068 0.001762 0.000186 -0.090298 0.003922 2 H -0.002165 0.002328 0.000186 0.000019 -0.000404 -0.000024 3 C 0.002631 -0.001964 -0.090302 -0.000403 0.248411 -0.045026 4 H -0.000064 0.000080 0.003923 -0.000024 -0.045025 -0.001409 5 H 0.000056 0.002358 -0.001258 0.001945 -0.041200 -0.001293 6 C 0.396373 0.399978 0.000696 0.000060 0.000848 -0.000049 7 H 0.467188 -0.021818 0.000006 0.000001 -0.000071 0.000001 8 H -0.021818 0.472001 0.000027 0.000028 0.000001 0.000000 9 C 0.000006 0.000027 5.266738 0.398151 0.267088 -0.048812 10 H 0.000001 0.000028 0.398151 0.461022 -0.041261 -0.000155 11 C -0.000071 0.000001 0.267088 -0.041261 5.458637 0.387701 12 H 0.000001 0.000000 -0.048812 -0.000155 0.387701 0.503814 13 H 0.000001 0.000004 -0.050527 0.002267 0.391221 -0.023224 14 C 0.000004 0.000000 0.549007 -0.040204 -0.078349 0.000534 15 H 0.000000 0.000000 -0.051145 -0.002165 0.002631 -0.000064 16 H 0.000000 0.000000 -0.055068 0.002328 -0.001964 0.000080 13 14 15 16 1 C -0.001258 0.000696 0.000006 0.000027 2 H 0.001946 0.000060 0.000001 0.000028 3 C -0.041200 0.000847 -0.000071 0.000001 4 H -0.001293 -0.000049 0.000001 0.000000 5 H 0.002908 0.000081 0.000001 0.000004 6 C 0.000081 -0.000064 0.000004 0.000000 7 H 0.000001 0.000004 0.000000 0.000000 8 H 0.000004 0.000000 0.000000 0.000000 9 C -0.050527 0.549007 -0.051145 -0.055068 10 H 0.002267 -0.040204 -0.002165 0.002328 11 C 0.391221 -0.078349 0.002631 -0.001964 12 H -0.023224 0.000534 -0.000064 0.000080 13 H 0.501008 0.001954 0.000056 0.002358 14 C 0.001954 5.187652 0.396373 0.399978 15 H 0.000056 0.396373 0.467188 -0.021818 16 H 0.002358 0.399978 -0.021818 0.472002 Mulliken atomic charges: 1 1 C -0.190469 2 H 0.218205 3 C -0.457963 4 H 0.224005 5 H 0.213699 6 C -0.418523 7 H 0.209003 8 H 0.202044 9 C -0.190471 10 H 0.218206 11 C -0.457967 12 H 0.224004 13 H 0.213698 14 C -0.418520 15 H 0.209004 16 H 0.202044 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027737 3 C -0.020259 6 C -0.007476 9 C 0.027736 11 C -0.020265 14 C -0.007473 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3805 Z= 0.0000 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7344 YY= -38.3908 ZZ= -36.3675 XY= 0.0000 XZ= -0.6182 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9035 YY= 0.4401 ZZ= 2.4634 XY= 0.0000 XZ= -0.6182 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= 1.2397 ZZZ= 0.0001 XYY= 0.0004 XXY= -8.2177 XXZ= 0.0014 XZZ= 0.0004 YZZ= -0.8675 YYZ= -0.0003 XYZ= -0.3088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1414 YYYY= -250.3096 ZZZZ= -92.9486 XXXY= 0.0016 XXXZ= -8.4369 YYYX= -0.0006 YYYZ= 0.0004 ZZZX= -3.2465 ZZZY= 0.0010 XXYY= -136.6621 XXZZ= -121.0192 YYZZ= -59.6732 XXYZ= 0.0001 YYXZ= 3.8703 ZZXY= -0.0004 N-N= 2.187377304195D+02 E-N=-9.757265185743D+02 KE= 2.312792754887D+02 1|1|UNPC-CHWS-273|FOpt|RHF|3-21G|C6H10|EW109|18-Mar-2012|0||# opt rhf/ 3-21g geom=connectivity||chair ts IRC||0,1|C,-1.5192226252,-0.12044833 2,-0.2068167317|H,-1.5803847897,-0.22537124,-1.2767713621|C,-0.7230313 173,1.0642092242,0.2806797872|H,-1.2137410012,1.9812293937,-0.03516452 62|H,-0.6914259368,1.0687593426,1.3651524658|C,-2.1194948928,-0.996705 2655,0.5695874599|H,-2.6762987221,-1.821529412,0.1676248136|H,-2.07733 30526,-0.9278414643,1.641139834|C,1.5194015143,-0.1197344356,0.2067950 828|H,1.5807373387,-0.2246132015,1.2767441294|C,0.7226492657,1.0645764 597,-0.2806245459|H,1.2129161073,1.9818110673,0.0352821567|H,0.6910417 137,1.0691834322,-1.3650969439|C,2.1199398168,-0.9957577621,-0.5696678 384|H,2.6771307044,-1.8203469843,-0.1677596383|H,2.0776281566,-0.92692 23924,-1.6412160928||Version=IA32W-G09RevB.01|State=1-A|HF=-231.691667 |RMSD=8.353e-009|RMSF=2.524e-006|Dipole=-0.0000272,0.1497026,0.0000078 |Quadrupole=-2.1952253,0.3272207,1.8680046,-0.0005569,0.2533184,0.0002 037|PG=C01 [X(C6H10)]||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 16:38:09 2012.