Entering Link 1 = C:\G09W\l1.exe PID= 3128. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\1_5_hexadiene_gauche4\1_5_hexadiene_g auche4_HF_3_21G_opt.chk -------------- # opt hf/3-21g -------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------- 1-5 hexadiene HF gauche 4 3-21G optimisation -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.47537 -2.20314 -2.45615 H -1.00439 -1.69184 -1.64273 H -1.35832 -3.26139 -2.56248 C -2.38857 0.01269 -3.19867 C -1.82181 0.71954 -4.44396 H -3.42735 0.24818 -3.0967 H -1.86064 0.34433 -2.32907 H -1.92842 1.77837 -4.33255 H -0.78583 0.47483 -4.55244 C -2.59265 0.25465 -5.69348 C -3.29089 1.15149 -6.43152 H -2.57693 -0.77645 -5.97893 H -3.3066 2.18259 -6.14608 H -3.82647 0.82848 -7.2997 C -2.22012 -1.5104 -3.35171 H -2.69109 -2.0217 -4.16513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(5,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -0.0002 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 179.9998 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.0 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 60.66 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -179.34 estimate D2E/DX2 ! ! D7 D(6,4,5,10) -59.34 estimate D2E/DX2 ! ! D8 D(7,4,5,8) -59.34 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 60.66 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -179.34 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -179.34 estimate D2E/DX2 ! ! D12 D(15,4,5,9) -59.34 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 60.66 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 119.34 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -60.66 estimate D2E/DX2 ! ! D16 D(6,4,15,1) -120.66 estimate D2E/DX2 ! ! D17 D(6,4,15,16) 59.34 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -0.66 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 179.34 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 118.36 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -61.64 estimate D2E/DX2 ! ! D22 D(8,5,10,11) -1.64 estimate D2E/DX2 ! ! D23 D(8,5,10,12) 178.36 estimate D2E/DX2 ! ! D24 D(9,5,10,11) -121.64 estimate D2E/DX2 ! ! D25 D(9,5,10,12) 58.36 estimate D2E/DX2 ! ! D26 D(5,10,11,13) 0.0002 estimate D2E/DX2 ! ! D27 D(5,10,11,14) 180.0 estimate D2E/DX2 ! ! D28 D(12,10,11,13) -179.9998 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 0.0 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 -1.475368 -2.203138 -2.456150 2 1 0 -1.004393 -1.691840 -1.642727 3 1 0 -1.358324 -3.261388 -2.562483 4 6 0 -2.388575 0.012690 -3.198670 5 6 0 -1.821813 0.719535 -4.443961 6 1 0 -3.427346 0.248180 -3.096698 7 1 0 -1.860638 0.344330 -2.329074 8 1 0 -1.928422 1.778365 -4.332549 9 1 0 -0.785834 0.474828 -4.552436 10 6 0 -2.592648 0.254651 -5.693480 11 6 0 -3.290889 1.151488 -6.431524 12 1 0 -2.576930 -0.776451 -5.978928 13 1 0 -3.306604 2.182591 -6.146077 14 1 0 -3.826469 0.828485 -7.299696 15 6 0 -2.220118 -1.510399 -3.351710 16 1 0 -2.691091 -2.021697 -4.165135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 C 3.551540 3.785474 4.427475 1.540000 0.000000 6 H 3.198356 3.427595 4.108930 1.070000 2.148263 7 H 2.579569 2.313053 3.648014 1.070000 2.148263 8 H 4.424760 4.486791 5.371896 2.148263 1.070000 9 H 3.470069 3.634367 4.271647 2.148263 1.070000 10 C 4.215370 4.766548 4.867158 2.514809 1.540000 11 C 5.509377 6.020395 6.178816 3.544345 2.509019 12 H 3.957125 4.702493 4.396818 2.896214 2.272510 13 H 6.016944 6.371150 6.802563 3.773388 2.691159 14 H 6.178863 6.805692 6.727554 4.421705 3.490808 15 C 1.355200 2.105120 2.105120 1.540000 2.514809 16 H 2.105120 3.052261 2.425200 2.272510 2.889246 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 2.472968 2.464744 0.000000 9 H 3.024588 2.472968 1.747303 0.000000 10 C 2.727644 3.444286 2.148263 2.148263 0.000000 11 C 3.457695 4.418961 2.579726 3.203770 1.355200 12 H 3.174953 3.884670 3.107767 2.609330 1.070000 13 H 3.613204 4.476554 2.313368 3.436631 2.105120 14 H 4.261602 5.367120 3.648125 4.113146 2.105120 15 C 2.148263 2.148263 3.444286 2.727644 2.956022 16 H 2.614569 3.107870 3.879454 3.164276 2.743591 11 12 13 14 15 11 C 0.000000 12 H 2.105120 0.000000 13 H 1.070000 3.052261 0.000000 14 H 1.070000 2.425200 1.853294 0.000000 15 C 4.209210 2.751048 4.756797 4.861824 0.000000 16 H 3.945299 2.203069 4.688180 4.386125 1.070000 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 -2.751538 -0.350400 0.161259 2 1 0 -3.175205 0.623680 0.290003 3 1 0 -3.348260 -1.220907 0.337437 4 6 0 -0.600336 0.771303 -0.478497 5 6 0 0.602403 0.772463 0.483282 6 1 0 -0.248870 0.764249 -1.489102 7 1 0 -1.190747 1.648058 -0.312320 8 1 0 1.192840 1.648791 0.314957 9 1 0 0.250937 0.767896 1.493901 10 6 0 1.461200 -0.481060 0.232788 11 6 0 2.747695 -0.351058 -0.172918 12 1 0 1.042142 -1.454658 0.379069 13 1 0 3.166753 0.622540 -0.319196 14 1 0 3.344391 -1.222012 -0.346962 15 6 0 -1.459170 -0.481578 -0.224933 16 1 0 -1.035501 -1.455657 -0.353673 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0343723 1.6725643 1.5462571 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0457756525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.682336617 A.U. after 11 cycles Convg = 0.5414D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17785 -11.17778 -11.16569 -11.16553 -11.16115 Alpha occ. eigenvalues -- -11.16107 -1.09606 -1.03918 -0.97091 -0.85831 Alpha occ. eigenvalues -- -0.78207 -0.74097 -0.65641 -0.63777 -0.60822 Alpha occ. eigenvalues -- -0.56641 -0.54984 -0.53264 -0.52608 -0.46680 Alpha occ. eigenvalues -- -0.46533 -0.36216 -0.34659 Alpha virt. eigenvalues -- 0.17619 0.18555 0.27765 0.29499 0.30890 Alpha virt. eigenvalues -- 0.32879 0.32947 0.34750 0.35974 0.38342 Alpha virt. eigenvalues -- 0.38665 0.40959 0.44356 0.48064 0.52746 Alpha virt. eigenvalues -- 0.55992 0.59997 0.85936 0.91509 0.95072 Alpha virt. eigenvalues -- 0.95393 0.98816 1.01668 1.01801 1.02034 Alpha virt. eigenvalues -- 1.09172 1.09367 1.09462 1.09903 1.12016 Alpha virt. eigenvalues -- 1.19856 1.22396 1.25412 1.30865 1.33537 Alpha virt. eigenvalues -- 1.36061 1.37921 1.40488 1.43012 1.43881 Alpha virt. eigenvalues -- 1.44287 1.46883 1.62156 1.67205 1.68762 Alpha virt. eigenvalues -- 1.74756 1.77422 2.00038 2.07331 2.33902 Alpha virt. eigenvalues -- 2.48552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208818 0.399606 0.394039 -0.083535 0.001699 0.000986 2 H 0.399606 0.462705 -0.018823 -0.001927 0.000057 0.000092 3 H 0.394039 -0.018823 0.465434 0.002665 -0.000081 -0.000062 4 C -0.083535 -0.001927 0.002665 5.456188 0.237741 0.381492 5 C 0.001699 0.000057 -0.000081 0.237741 5.456175 -0.047699 6 H 0.000986 0.000092 -0.000062 0.381492 -0.047699 0.496744 7 H 0.000569 0.002164 0.000100 0.392968 -0.040790 -0.021141 8 H -0.000048 -0.000002 0.000001 -0.040824 0.393081 -0.000791 9 H 0.001050 0.000052 -0.000010 -0.047677 0.381556 0.003482 10 C 0.000168 -0.000002 0.000002 -0.096958 0.280911 0.000193 11 C -0.000001 0.000000 0.000000 0.001669 -0.083673 0.001101 12 H 0.000102 0.000000 -0.000004 -0.001200 -0.031244 0.000312 13 H 0.000000 0.000000 0.000000 0.000061 -0.001936 0.000055 14 H 0.000000 0.000000 0.000000 -0.000081 0.002661 -0.000010 15 C 0.535358 -0.053603 -0.051970 0.280800 -0.096733 -0.046104 16 H -0.038823 0.001949 -0.001091 -0.031247 -0.001293 0.000055 7 8 9 10 11 12 1 C 0.000569 -0.000048 0.001050 0.000168 -0.000001 0.000102 2 H 0.002164 -0.000002 0.000052 -0.000002 0.000000 0.000000 3 H 0.000100 0.000001 -0.000010 0.000002 0.000000 -0.000004 4 C 0.392968 -0.040824 -0.047677 -0.096958 0.001669 -0.001200 5 C -0.040790 0.393081 0.381556 0.280911 -0.083673 -0.031244 6 H -0.021141 -0.000791 0.003482 0.000193 0.001101 0.000312 7 H 0.487531 -0.001745 -0.000782 0.004056 -0.000048 -0.000023 8 H -0.001745 0.487354 -0.021148 -0.045967 0.000549 0.001616 9 H -0.000782 -0.021148 0.496773 -0.046043 0.001063 0.000010 10 C 0.004056 -0.045967 -0.046043 5.306847 0.535083 0.396572 11 C -0.000048 0.000549 0.001063 0.535083 5.209011 -0.038848 12 H -0.000023 0.001616 0.000010 0.396572 -0.038848 0.443665 13 H -0.000002 0.002164 0.000089 -0.053603 0.399604 0.001950 14 H 0.000001 0.000099 -0.000062 -0.051944 0.394040 -0.001095 15 C -0.046019 0.004045 0.000212 -0.004033 0.000171 0.001056 16 H 0.001617 -0.000022 0.000324 0.001126 0.000108 0.001072 13 14 15 16 1 C 0.000000 0.000000 0.535358 -0.038823 2 H 0.000000 0.000000 -0.053603 0.001949 3 H 0.000000 0.000000 -0.051970 -0.001091 4 C 0.000061 -0.000081 0.280800 -0.031247 5 C -0.001936 0.002661 -0.096733 -0.001293 6 H 0.000055 -0.000010 -0.046104 0.000055 7 H -0.000002 0.000001 -0.046019 0.001617 8 H 0.002164 0.000099 0.004045 -0.000022 9 H 0.000089 -0.000062 0.000212 0.000324 10 C -0.053603 -0.051944 -0.004033 0.001126 11 C 0.399604 0.394040 0.000171 0.000108 12 H 0.001950 -0.001095 0.001056 0.001072 13 H 0.462677 -0.018819 -0.000002 0.000000 14 H -0.018819 0.465356 0.000002 -0.000004 15 C -0.000002 0.000002 5.306552 0.396491 16 H 0.000000 -0.000004 0.396491 0.443513 Mulliken atomic charges: 1 1 C -0.419989 2 H 0.207733 3 H 0.209801 4 C -0.450135 5 C -0.450433 6 H 0.231293 7 H 0.221545 8 H 0.221637 9 H 0.231110 10 C -0.226409 11 C -0.419828 12 H 0.226057 13 H 0.207762 14 H 0.209856 15 C -0.226225 16 H 0.226225 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002455 4 C 0.002703 5 C 0.002314 10 C -0.000351 11 C -0.002210 15 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 813.3862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0016 Y= 0.1522 Z= 0.0014 Tot= 0.1522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1081 YY= -36.0038 ZZ= -42.1219 XY= -0.0129 XZ= -1.8062 YZ= -0.0416 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0302 YY= 3.0741 ZZ= -3.0439 XY= -0.0129 XZ= -1.8062 YZ= -0.0416 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1423 YYY= -1.9541 ZZZ= 0.0217 XYY= 0.0094 XXY= 1.0558 XXZ= -0.1587 XZZ= 0.0633 YZZ= 1.7720 YYZ= 0.0346 XYZ= 0.3797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -855.8027 YYYY= -150.1518 ZZZZ= -84.5371 XXXY= -0.1502 XXXZ= -28.3699 YYYX= -0.0348 YYYZ= -0.1071 ZZZX= -1.2384 ZZZY= -0.0413 XXYY= -155.9843 XXZZ= -182.2985 YYZZ= -42.8033 XXYZ= -0.1624 YYXZ= -2.7565 ZZXY= -0.0095 N-N= 2.160457756525D+02 E-N=-9.701519287381D+02 KE= 2.311253410164D+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 -0.030303920 0.021282604 -0.039578400 2 1 0.002379630 -0.003379951 0.003152926 3 1 0.003629168 -0.002225941 0.003940349 4 6 0.006051689 -0.024022717 -0.016157410 5 6 -0.018730080 -0.018158313 -0.013717415 6 1 -0.009875879 0.004219252 0.001038978 7 1 0.002935875 0.001150140 0.009414223 8 1 0.000364643 0.009761850 -0.001692973 9 1 0.010631232 -0.001699685 0.000695617 10 6 -0.016586904 0.054078952 -0.016941350 11 6 0.024988090 -0.041067131 0.025057898 12 1 0.002734508 -0.001193814 0.001037922 13 1 -0.002571087 0.002837367 -0.003514543 14 1 -0.003097555 0.004281558 -0.002398704 15 6 0.030045699 -0.007536599 0.050375369 16 1 -0.002595112 0.001672430 -0.000712488 ------------------------------------------------------------------- Cartesian Forces: Max 0.054078952 RMS 0.017780477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042846257 RMS 0.009477958 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.73101116D-02 EMin= 2.36824127D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08633944 RMS(Int)= 0.00250671 Iteration 2 RMS(Cart)= 0.00338503 RMS(Int)= 0.00036338 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00036336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00183 0.00000 0.00469 0.00469 2.02670 R2 2.02201 0.00221 0.00000 0.00566 0.00566 2.02767 R3 2.56096 -0.04283 0.00000 -0.07695 -0.07695 2.48400 R4 2.91018 0.01250 0.00000 0.04133 0.04133 2.95151 R5 2.02201 0.01062 0.00000 0.02725 0.02725 2.04925 R6 2.02201 0.00946 0.00000 0.02427 0.02427 2.04628 R7 2.91018 -0.01107 0.00000 -0.03658 -0.03658 2.87359 R8 2.02201 0.00945 0.00000 0.02425 0.02425 2.04626 R9 2.02201 0.01061 0.00000 0.02724 0.02724 2.04924 R10 2.91018 -0.01108 0.00000 -0.03664 -0.03664 2.87354 R11 2.56096 -0.04285 0.00000 -0.07698 -0.07698 2.48398 R12 2.02201 0.00091 0.00000 0.00235 0.00235 2.02435 R13 2.02201 0.00183 0.00000 0.00471 0.00471 2.02672 R14 2.02201 0.00220 0.00000 0.00566 0.00566 2.02766 R15 2.02201 0.00088 0.00000 0.00227 0.00227 2.02428 A1 2.09440 -0.00688 0.00000 -0.03879 -0.03879 2.05561 A2 2.09440 0.00294 0.00000 0.01657 0.01657 2.11097 A3 2.09440 0.00394 0.00000 0.02221 0.02221 2.11661 A4 1.91063 -0.00548 0.00000 -0.01618 -0.01734 1.89329 A5 1.91063 -0.00247 0.00000 -0.00709 -0.00648 1.90415 A6 1.91063 0.01673 0.00000 0.07793 0.07758 1.98821 A7 1.91063 0.00144 0.00000 -0.01842 -0.01882 1.89181 A8 1.91063 -0.00248 0.00000 0.00760 0.00687 1.91750 A9 1.91063 -0.00773 0.00000 -0.04386 -0.04389 1.86674 A10 1.91063 -0.00244 0.00000 -0.00706 -0.00645 1.90419 A11 1.91063 -0.00544 0.00000 -0.01595 -0.01712 1.89351 A12 1.91063 0.01662 0.00000 0.07746 0.07710 1.98774 A13 1.91063 0.00141 0.00000 -0.01852 -0.01892 1.89171 A14 1.91063 -0.00770 0.00000 -0.04379 -0.04382 1.86681 A15 1.91063 -0.00244 0.00000 0.00786 0.00712 1.91775 A16 2.09440 0.01387 0.00000 0.05845 0.05845 2.15284 A17 2.09440 -0.00963 0.00000 -0.04441 -0.04441 2.04998 A18 2.09440 -0.00424 0.00000 -0.01403 -0.01403 2.08036 A19 2.09440 0.00293 0.00000 0.01653 0.01652 2.11092 A20 2.09440 0.00394 0.00000 0.02225 0.02224 2.11664 A21 2.09440 -0.00687 0.00000 -0.03877 -0.03877 2.05562 A22 2.09440 0.01391 0.00000 0.05861 0.05861 2.15301 A23 2.09440 -0.00426 0.00000 -0.01410 -0.01410 2.08029 A24 2.09440 -0.00965 0.00000 -0.04451 -0.04451 2.04988 D1 0.00000 0.00029 0.00000 0.00659 0.00659 0.00658 D2 3.14159 0.00030 0.00000 0.00671 0.00671 -3.13489 D3 3.14159 0.00035 0.00000 0.00802 0.00802 -3.13358 D4 0.00000 0.00036 0.00000 0.00814 0.00814 0.00814 D5 1.05872 -0.00080 0.00000 0.01827 0.01838 1.07710 D6 -3.13007 -0.00390 0.00000 -0.01850 -0.01842 3.13469 D7 -1.03568 -0.00005 0.00000 0.02879 0.02872 -1.00696 D8 -1.03568 0.00231 0.00000 0.05508 0.05521 -0.98046 D9 1.05872 -0.00079 0.00000 0.01830 0.01841 1.07713 D10 -3.13007 0.00306 0.00000 0.06559 0.06555 -3.06452 D11 -3.13007 0.00305 0.00000 0.06540 0.06536 -3.06471 D12 -1.03568 -0.00005 0.00000 0.02863 0.02856 -1.00712 D13 1.05872 0.00380 0.00000 0.07592 0.07570 1.13441 D14 2.08288 -0.00048 0.00000 -0.03902 -0.03981 2.04307 D15 -1.05872 -0.00048 0.00000 -0.03914 -0.03992 -1.09864 D16 -2.10591 0.00153 0.00000 -0.00645 -0.00614 -2.11205 D17 1.03568 0.00153 0.00000 -0.00657 -0.00626 1.02942 D18 -0.01152 -0.00296 0.00000 -0.05121 -0.05073 -0.06225 D19 3.13007 -0.00296 0.00000 -0.05133 -0.05085 3.07922 D20 2.06577 -0.00047 0.00000 -0.03825 -0.03904 2.02674 D21 -1.07582 -0.00045 0.00000 -0.03772 -0.03850 -1.11432 D22 -0.02862 -0.00294 0.00000 -0.05023 -0.04976 -0.07839 D23 3.11297 -0.00292 0.00000 -0.04970 -0.04923 3.06374 D24 -2.12302 0.00155 0.00000 -0.00554 -0.00523 -2.12825 D25 1.01857 0.00156 0.00000 -0.00501 -0.00469 1.01388 D26 0.00000 0.00033 0.00000 0.00761 0.00761 0.00761 D27 3.14159 0.00039 0.00000 0.00902 0.00902 -3.13257 D28 -3.14159 0.00032 0.00000 0.00707 0.00707 -3.13452 D29 0.00000 0.00038 0.00000 0.00849 0.00848 0.00848 Item Value Threshold Converged? Maximum Force 0.042846 0.000450 NO RMS Force 0.009478 0.000300 NO Maximum Displacement 0.266792 0.001800 NO RMS Displacement 0.084268 0.001200 NO Predicted change in Energy=-9.430040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460155 -2.213641 -2.394583 2 1 0 -0.940828 -1.700353 -1.609053 3 1 0 -1.348709 -3.279137 -2.454767 4 6 0 -2.389168 -0.046768 -3.219220 5 6 0 -1.849831 0.685988 -4.488716 6 1 0 -3.440096 0.194390 -3.103658 7 1 0 -1.857650 0.315751 -2.348233 8 1 0 -1.947751 1.755304 -4.349070 9 1 0 -0.797194 0.450596 -4.600503 10 6 0 -2.596592 0.335230 -5.766048 11 6 0 -3.290790 1.209163 -6.460418 12 1 0 -2.545788 -0.679696 -6.105018 13 1 0 -3.355293 2.233824 -6.150340 14 1 0 -3.812114 0.923216 -7.353598 15 6 0 -2.206140 -1.555950 -3.254119 16 1 0 -2.717363 -2.097686 -4.023954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072484 0.000000 3 H 1.072997 1.836888 0.000000 4 C 2.497686 2.724825 3.480683 0.000000 5 C 3.597929 3.848815 4.484450 1.561869 0.000000 6 H 3.197119 3.474225 4.106135 1.084418 2.165410 7 H 2.560855 2.334872 3.632299 1.082843 2.172281 8 H 4.450876 4.523622 5.412285 2.172296 1.082832 9 H 3.521897 3.687274 4.338117 2.165570 1.084413 10 C 4.376644 4.915869 5.058205 2.583656 1.520612 11 C 5.621195 6.125631 6.321531 3.591051 2.497535 12 H 4.159196 4.881736 4.638364 2.958540 2.227529 13 H 6.121863 6.475391 6.933713 3.837442 2.724556 14 H 6.321663 6.937377 6.908450 4.478697 3.480572 15 C 1.314479 2.080411 2.084113 1.520640 2.584081 16 H 2.061278 3.024186 2.394032 2.227459 2.952534 6 7 8 9 10 6 H 0.000000 7 H 1.757706 0.000000 8 H 2.492909 2.466531 0.000000 9 H 3.048134 2.493084 1.757630 0.000000 10 C 2.796365 3.496838 2.108419 2.147007 0.000000 11 C 3.509971 4.445463 2.561213 3.201988 1.314465 12 H 3.251457 3.946883 3.061083 2.568795 1.071241 13 H 3.667254 4.514194 2.335536 3.482208 2.080376 14 H 4.327999 5.407645 3.632548 4.110067 2.084115 15 C 2.146852 2.108398 3.497153 2.797159 3.168406 16 H 2.573500 3.061344 3.942528 3.242406 2.994754 11 12 13 14 15 11 C 0.000000 12 H 2.061341 0.000000 13 H 1.072492 3.024227 0.000000 14 H 1.072994 2.394131 1.836902 0.000000 15 C 4.370660 3.001800 4.906224 5.052835 0.000000 16 H 4.147339 2.524075 4.867283 4.627187 1.071202 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 -2.806947 -0.319140 0.170752 2 1 0 -3.220696 0.652598 0.357192 3 1 0 -3.439957 -1.170940 0.329051 4 6 0 -0.623948 0.713998 -0.466097 5 6 0 0.625935 0.715539 0.470506 6 1 0 -0.282224 0.716109 -1.495263 7 1 0 -1.196526 1.616887 -0.294354 8 1 0 1.198275 1.618067 0.296160 9 1 0 0.284439 0.720524 1.499732 10 6 0 1.566912 -0.457211 0.243609 11 6 0 2.803213 -0.319978 -0.181299 12 1 0 1.189205 -1.439433 0.443941 13 1 0 3.212097 0.650501 -0.384330 14 1 0 3.436222 -1.172085 -0.337914 15 6 0 -1.564910 -0.458272 -0.236485 16 1 0 -1.182363 -1.441840 -0.420130 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7979232 1.5763744 1.4798860 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0589435744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.690340810 A.U. after 11 cycles Convg = 0.6655D-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 -0.000252859 -0.000535898 -0.001518710 2 1 0.001922046 -0.001889918 0.001963090 3 1 0.001110770 -0.000088646 0.002132495 4 6 0.000708795 -0.005275186 -0.003600188 5 6 -0.003530269 -0.004315143 -0.003159476 6 1 -0.000556693 0.000182720 0.000004550 7 1 -0.000716443 0.004464978 0.000048430 8 1 0.002310997 0.000912277 0.003780638 9 1 0.000555539 -0.000131114 0.000001956 10 6 0.002167805 0.000017461 0.007447278 11 6 -0.000358790 -0.001575792 -0.000020574 12 1 0.001450499 -0.003616899 0.000573772 13 1 -0.001922313 0.001977004 -0.001874204 14 1 -0.000478532 0.002294861 -0.000559814 15 6 0.000109189 0.007457411 -0.002153515 16 1 -0.002519740 0.000121886 -0.003065727 ------------------------------------------------------------------- Cartesian Forces: Max 0.007457411 RMS 0.002560720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007045402 RMS 0.002499218 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= -8.00D-03 DEPred=-9.43D-03 R= 8.49D-01 SS= 1.41D+00 RLast= 2.98D-01 DXNew= 5.0454D-01 8.9456D-01 Trust test= 8.49D-01 RLast= 2.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00245 0.01234 0.01234 Eigenvalues --- 0.02681 0.02681 0.02681 0.02687 0.03858 Eigenvalues --- 0.03969 0.05300 0.05321 0.09381 0.09456 Eigenvalues --- 0.12878 0.13106 0.14755 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.20750 0.22000 Eigenvalues --- 0.22038 0.24667 0.27601 0.28519 0.30035 Eigenvalues --- 0.36518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37664 Eigenvalues --- 0.53930 0.58214 RFO step: Lambda=-1.92584755D-03 EMin= 2.36736525D-03 Quartic linear search produced a step of -0.06159. Iteration 1 RMS(Cart)= 0.05743871 RMS(Int)= 0.00089875 Iteration 2 RMS(Cart)= 0.00117625 RMS(Int)= 0.00004949 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00004949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02670 0.00146 -0.00029 0.00439 0.00410 2.03080 R2 2.02767 0.00008 -0.00035 0.00109 0.00074 2.02841 R3 2.48400 0.00452 0.00474 -0.00410 0.00064 2.48465 R4 2.95151 -0.00705 -0.00255 -0.01653 -0.01907 2.93243 R5 2.04925 0.00058 -0.00168 0.00568 0.00400 2.05325 R6 2.04628 0.00118 -0.00149 0.00672 0.00522 2.05150 R7 2.87359 -0.00492 0.00225 -0.02172 -0.01947 2.85413 R8 2.04626 0.00118 -0.00149 0.00671 0.00522 2.05147 R9 2.04924 0.00057 -0.00168 0.00564 0.00397 2.05321 R10 2.87354 -0.00489 0.00226 -0.02162 -0.01937 2.85417 R11 2.48398 0.00455 0.00474 -0.00406 0.00069 2.48466 R12 2.02435 0.00331 -0.00014 0.00865 0.00850 2.03285 R13 2.02672 0.00146 -0.00029 0.00439 0.00410 2.03081 R14 2.02766 0.00009 -0.00035 0.00109 0.00075 2.02841 R15 2.02428 0.00334 -0.00014 0.00871 0.00857 2.03285 A1 2.05561 -0.00362 0.00239 -0.02701 -0.02462 2.03098 A2 2.11097 0.00244 -0.00102 0.01671 0.01568 2.12665 A3 2.11661 0.00118 -0.00137 0.01031 0.00893 2.12554 A4 1.89329 0.00203 0.00107 -0.00418 -0.00316 1.89014 A5 1.90415 -0.00084 0.00040 -0.00893 -0.00842 1.89573 A6 1.98821 -0.00626 -0.00478 -0.01409 -0.01885 1.96936 A7 1.89181 -0.00125 0.00116 -0.00832 -0.00729 1.88452 A8 1.91750 0.00118 -0.00042 -0.00060 -0.00117 1.91633 A9 1.86674 0.00527 0.00270 0.03637 0.03907 1.90581 A10 1.90419 -0.00086 0.00040 -0.00911 -0.00861 1.89558 A11 1.89351 0.00203 0.00105 -0.00412 -0.00311 1.89041 A12 1.98774 -0.00623 -0.00475 -0.01404 -0.01878 1.96896 A13 1.89171 -0.00124 0.00117 -0.00828 -0.00725 1.88446 A14 1.86681 0.00526 0.00270 0.03634 0.03904 1.90585 A15 1.91775 0.00117 -0.00044 -0.00052 -0.00111 1.91665 A16 2.15284 0.00286 -0.00360 0.02116 0.01756 2.17041 A17 2.04998 -0.00358 0.00274 -0.02540 -0.02266 2.02732 A18 2.08036 0.00072 0.00086 0.00424 0.00510 2.08546 A19 2.11092 0.00244 -0.00102 0.01669 0.01566 2.12658 A20 2.11664 0.00119 -0.00137 0.01034 0.00896 2.12560 A21 2.05562 -0.00363 0.00239 -0.02702 -0.02464 2.03098 A22 2.15301 0.00285 -0.00361 0.02114 0.01753 2.17054 A23 2.08029 0.00074 0.00087 0.00430 0.00516 2.08546 A24 2.04988 -0.00359 0.00274 -0.02544 -0.02270 2.02718 D1 0.00658 -0.00012 -0.00041 -0.00341 -0.00382 0.00276 D2 -3.13489 -0.00009 -0.00041 -0.00145 -0.00186 -3.13675 D3 -3.13358 -0.00037 -0.00049 -0.01114 -0.01164 3.13796 D4 0.00814 -0.00034 -0.00050 -0.00919 -0.00968 -0.00154 D5 1.07710 0.00113 -0.00113 0.03120 0.03004 1.10714 D6 3.13469 0.00032 0.00113 0.01381 0.01490 -3.13359 D7 -1.00696 -0.00092 -0.00177 0.00051 -0.00125 -1.00821 D8 -0.98046 0.00194 -0.00340 0.04855 0.04514 -0.93533 D9 1.07713 0.00113 -0.00113 0.03116 0.03000 1.10713 D10 -3.06452 -0.00011 -0.00404 0.01786 0.01385 -3.05067 D11 -3.06471 -0.00011 -0.00403 0.01773 0.01372 -3.05099 D12 -1.00712 -0.00093 -0.00176 0.00034 -0.00141 -1.00853 D13 1.13441 -0.00216 -0.00466 -0.01296 -0.01757 1.11685 D14 2.04307 -0.00032 0.00245 -0.04636 -0.04395 1.99912 D15 -1.09864 -0.00035 0.00246 -0.04828 -0.04586 -1.14450 D16 -2.11205 -0.00120 0.00038 -0.06213 -0.06181 -2.17386 D17 1.02942 -0.00122 0.00039 -0.06405 -0.06371 0.96571 D18 -0.06225 0.00092 0.00312 -0.05177 -0.04855 -0.11081 D19 3.07922 0.00090 0.00313 -0.05369 -0.05046 3.02876 D20 2.02674 -0.00030 0.00240 -0.03988 -0.03752 1.98922 D21 -1.11432 -0.00032 0.00237 -0.04133 -0.03899 -1.15331 D22 -0.07839 0.00096 0.00306 -0.04505 -0.04189 -0.12028 D23 3.06374 0.00093 0.00303 -0.04649 -0.04336 3.02038 D24 -2.12825 -0.00117 0.00032 -0.05549 -0.05522 -2.18347 D25 1.01388 -0.00119 0.00029 -0.05693 -0.05670 0.95718 D26 0.00761 -0.00012 -0.00047 -0.00286 -0.00334 0.00428 D27 -3.13257 -0.00037 -0.00056 -0.01078 -0.01134 3.13928 D28 -3.13452 -0.00009 -0.00044 -0.00140 -0.00183 -3.13635 D29 0.00848 -0.00034 -0.00052 -0.00932 -0.00983 -0.00135 Item Value Threshold Converged? Maximum Force 0.007045 0.000450 NO RMS Force 0.002499 0.000300 NO Maximum Displacement 0.139584 0.001800 NO RMS Displacement 0.057738 0.001200 NO Predicted change in Energy=-1.051675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464577 -2.211181 -2.450695 2 1 0 -0.897744 -1.740370 -1.668444 3 1 0 -1.378132 -3.278438 -2.525885 4 6 0 -2.396171 -0.019060 -3.211182 5 6 0 -1.833276 0.697276 -4.467377 6 1 0 -3.449811 0.230068 -3.119879 7 1 0 -1.883904 0.365035 -2.334485 8 1 0 -1.904883 1.769841 -4.315767 9 1 0 -0.781622 0.441770 -4.563538 10 6 0 -2.568563 0.324395 -5.732886 11 6 0 -3.297123 1.158965 -6.441028 12 1 0 -2.471924 -0.697800 -6.053815 13 1 0 -3.415607 2.188910 -6.158068 14 1 0 -3.801182 0.849674 -7.336811 15 6 0 -2.228145 -1.518980 -3.267132 16 1 0 -2.782797 -2.029875 -4.034308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074653 0.000000 3 H 1.073389 1.825276 0.000000 4 C 2.500321 2.754676 3.482755 0.000000 5 C 3.558380 3.827710 4.447791 1.551777 0.000000 6 H 3.216933 3.535864 4.117559 1.086534 2.155741 7 H 2.612705 2.418440 3.683386 1.085608 2.159207 8 H 4.418247 4.510458 5.382031 2.159083 1.085591 9 H 3.459579 3.627229 4.283433 2.155922 1.086511 10 C 4.291935 4.855366 4.968136 2.550817 1.510364 11 C 5.535239 6.077888 6.221046 3.554062 2.500261 12 H 4.035783 4.774566 4.505814 2.923523 2.207010 13 H 6.075519 6.475770 6.872841 3.820800 2.754483 14 H 6.221149 6.875222 6.786567 4.444048 3.482748 15 C 1.314819 2.091599 2.089895 1.510339 2.551137 16 H 2.068431 3.038840 2.409841 2.206896 2.920015 6 7 8 9 10 6 H 0.000000 7 H 1.757021 0.000000 8 H 2.487539 2.428868 0.000000 9 H 3.041085 2.487889 1.756952 0.000000 10 C 2.759221 3.466920 2.130261 2.138763 0.000000 11 C 3.451984 4.414885 2.613089 3.219795 1.314828 12 H 3.228805 3.912646 3.071090 2.525206 1.075740 13 H 3.615083 4.504711 2.419086 3.540183 2.091574 14 H 4.276668 5.379042 3.683661 4.120094 2.089939 15 C 2.138532 2.130222 3.467056 2.760007 3.097395 16 H 2.527534 3.071318 3.909960 3.223944 2.910953 11 12 13 14 15 11 C 0.000000 12 H 2.068445 0.000000 13 H 1.074659 3.038832 0.000000 14 H 1.073389 2.409914 1.825282 0.000000 15 C 4.288090 2.915367 4.849332 4.964600 0.000000 16 H 4.028093 2.439154 4.765391 4.498382 1.075737 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 -2.762844 -0.352073 0.178636 2 1 0 -3.213379 0.595564 0.410761 3 1 0 -3.379427 -1.219727 0.317072 4 6 0 -0.609800 0.736477 -0.477921 5 6 0 0.611057 0.737912 0.479950 6 1 0 -0.241390 0.730912 -1.500075 7 1 0 -1.168804 1.654990 -0.328280 8 1 0 1.169838 1.656093 0.327580 9 1 0 0.242928 0.735223 1.502193 10 6 0 1.527307 -0.442955 0.262607 11 6 0 2.760465 -0.352845 -0.184579 12 1 0 1.118737 -1.409837 0.498032 13 1 0 3.207990 0.593680 -0.426868 14 1 0 3.376999 -1.220723 -0.321826 15 6 0 -1.526031 -0.443888 -0.257955 16 1 0 -1.114424 -1.411946 -0.483020 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3603816 1.6259697 1.5214017 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1213934734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.691415854 A.U. after 11 cycles Convg = 0.2864D-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 0.001103279 -0.001216159 0.001015550 2 1 -0.000041192 -0.000146633 0.000154353 3 1 0.000462428 -0.000012440 -0.000062516 4 6 -0.000647453 -0.000249123 0.001094118 5 6 0.000804571 0.000651184 -0.000804471 6 1 0.000599928 -0.000311333 0.000072021 7 1 -0.000812669 -0.000130222 -0.000284614 8 1 0.000576874 -0.000590850 -0.000223619 9 1 -0.000629950 0.000215513 -0.000148756 10 6 0.001503151 -0.001160571 0.001389178 11 6 -0.001135821 0.001012385 -0.001171313 12 1 0.000313667 0.000141302 -0.000078156 13 1 0.000004722 0.000080534 -0.000191216 14 1 -0.000417226 0.000115488 0.000132093 15 6 -0.001418109 0.001518029 -0.001143799 16 1 -0.000266200 0.000082893 0.000251148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518029 RMS 0.000724098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002296986 RMS 0.000505954 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= -1.08D-03 DEPred=-1.05D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 2.09D-01 DXNew= 8.4853D-01 6.2833D-01 Trust test= 1.02D+00 RLast= 2.09D-01 DXMaxT set to 6.28D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00242 0.01251 0.01252 Eigenvalues --- 0.02681 0.02681 0.02682 0.02721 0.03958 Eigenvalues --- 0.04036 0.05349 0.05353 0.09179 0.09564 Eigenvalues --- 0.12770 0.12984 0.14492 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16044 0.20462 0.22000 Eigenvalues --- 0.22001 0.24231 0.27548 0.28519 0.31561 Eigenvalues --- 0.37145 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37401 0.37621 Eigenvalues --- 0.53930 0.57318 RFO step: Lambda=-2.09574872D-04 EMin= 2.30161754D-03 Quartic linear search produced a step of 0.07016. Iteration 1 RMS(Cart)= 0.03873039 RMS(Int)= 0.00054922 Iteration 2 RMS(Cart)= 0.00106907 RMS(Int)= 0.00000765 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00003 0.00029 -0.00007 0.00021 2.03101 R2 2.02841 0.00005 0.00005 0.00006 0.00011 2.02852 R3 2.48465 0.00230 0.00005 0.00555 0.00560 2.49024 R4 2.93243 0.00147 -0.00134 0.00527 0.00394 2.93637 R5 2.05325 -0.00065 0.00028 -0.00229 -0.00201 2.05124 R6 2.05150 -0.00066 0.00037 -0.00231 -0.00194 2.04956 R7 2.85413 -0.00025 -0.00137 -0.00003 -0.00139 2.85274 R8 2.05147 -0.00065 0.00037 -0.00229 -0.00192 2.04955 R9 2.05321 -0.00065 0.00028 -0.00229 -0.00201 2.05120 R10 2.85417 -0.00024 -0.00136 -0.00001 -0.00137 2.85281 R11 2.48466 0.00229 0.00005 0.00553 0.00558 2.49024 R12 2.03285 -0.00008 0.00060 -0.00044 0.00016 2.03301 R13 2.03081 0.00003 0.00029 -0.00007 0.00021 2.03102 R14 2.02841 0.00005 0.00005 0.00006 0.00011 2.02852 R15 2.03285 -0.00008 0.00060 -0.00044 0.00016 2.03301 A1 2.03098 -0.00027 -0.00173 -0.00076 -0.00250 2.02848 A2 2.12665 0.00005 0.00110 -0.00020 0.00089 2.12754 A3 2.12554 0.00022 0.00063 0.00101 0.00162 2.12716 A4 1.89014 0.00039 -0.00022 0.00300 0.00277 1.89291 A5 1.89573 0.00024 -0.00059 0.00250 0.00192 1.89765 A6 1.96936 -0.00055 -0.00132 -0.00279 -0.00411 1.96525 A7 1.88452 -0.00026 -0.00051 -0.00251 -0.00303 1.88148 A8 1.91633 -0.00001 -0.00008 -0.00129 -0.00139 1.91495 A9 1.90581 0.00021 0.00274 0.00110 0.00384 1.90966 A10 1.89558 0.00024 -0.00060 0.00257 0.00198 1.89755 A11 1.89041 0.00037 -0.00022 0.00288 0.00265 1.89305 A12 1.96896 -0.00052 -0.00132 -0.00264 -0.00396 1.96500 A13 1.88446 -0.00026 -0.00051 -0.00247 -0.00299 1.88147 A14 1.90585 0.00020 0.00274 0.00108 0.00382 1.90968 A15 1.91665 -0.00002 -0.00008 -0.00141 -0.00150 1.91515 A16 2.17041 0.00035 0.00123 0.00053 0.00175 2.17216 A17 2.02732 -0.00027 -0.00159 -0.00041 -0.00202 2.02530 A18 2.08546 -0.00008 0.00036 -0.00011 0.00023 2.08569 A19 2.12658 0.00006 0.00110 -0.00016 0.00093 2.12751 A20 2.12560 0.00022 0.00063 0.00097 0.00159 2.12719 A21 2.03098 -0.00027 -0.00173 -0.00076 -0.00250 2.02848 A22 2.17054 0.00035 0.00123 0.00052 0.00174 2.17228 A23 2.08546 -0.00008 0.00036 -0.00011 0.00024 2.08570 A24 2.02718 -0.00027 -0.00159 -0.00040 -0.00201 2.02517 D1 0.00276 0.00019 -0.00027 0.01063 0.01036 0.01312 D2 -3.13675 0.00006 -0.00013 -0.00085 -0.00098 -3.13773 D3 3.13796 0.00041 -0.00082 0.01926 0.01844 -3.12678 D4 -0.00154 0.00027 -0.00068 0.00778 0.00710 0.00556 D5 1.10714 0.00011 0.00211 0.02156 0.02367 1.13081 D6 -3.13359 0.00014 0.00105 0.02160 0.02265 -3.11094 D7 -1.00821 0.00003 -0.00009 0.02012 0.02004 -0.98817 D8 -0.93533 0.00008 0.00317 0.02154 0.02471 -0.91062 D9 1.10713 0.00011 0.00210 0.02158 0.02369 1.13082 D10 -3.05067 0.00000 0.00097 0.02010 0.02107 -3.02960 D11 -3.05099 0.00000 0.00096 0.02022 0.02118 -3.02981 D12 -1.00853 0.00003 -0.00010 0.02026 0.02017 -0.98837 D13 1.11685 -0.00007 -0.00123 0.01878 0.01755 1.13440 D14 1.99912 -0.00024 -0.00308 -0.07251 -0.07560 1.92352 D15 -1.14450 -0.00011 -0.00322 -0.06138 -0.06461 -1.20911 D16 -2.17386 -0.00013 -0.00434 -0.07146 -0.07579 -2.24966 D17 0.96571 0.00000 -0.00447 -0.06033 -0.06480 0.90090 D18 -0.11081 -0.00034 -0.00341 -0.07462 -0.07801 -0.18882 D19 3.02876 -0.00020 -0.00354 -0.06349 -0.06702 2.96174 D20 1.98922 -0.00022 -0.00263 -0.06579 -0.06843 1.92079 D21 -1.15331 -0.00010 -0.00274 -0.05574 -0.05849 -1.21180 D22 -0.12028 -0.00032 -0.00294 -0.06806 -0.07099 -0.19127 D23 3.02038 -0.00020 -0.00304 -0.05802 -0.06105 2.95932 D24 -2.18347 -0.00011 -0.00387 -0.06488 -0.06876 -2.25223 D25 0.95718 0.00001 -0.00398 -0.05484 -0.05882 0.89837 D26 0.00428 0.00017 -0.00023 0.00946 0.00923 0.01350 D27 3.13928 0.00039 -0.00080 0.01819 0.01739 -3.12651 D28 -3.13635 0.00005 -0.00013 -0.00090 -0.00103 -3.13738 D29 -0.00135 0.00027 -0.00069 0.00783 0.00713 0.00579 Item Value Threshold Converged? Maximum Force 0.002297 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.117903 0.001800 NO RMS Displacement 0.038841 0.001200 NO Predicted change in Energy=-1.171091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457392 -2.200000 -2.467490 2 1 0 -0.856969 -1.723903 -1.713869 3 1 0 -1.366452 -3.266966 -2.542349 4 6 0 -2.417840 -0.012192 -3.214398 5 6 0 -1.815070 0.687486 -4.464038 6 1 0 -3.471132 0.242729 -3.152445 7 1 0 -1.929673 0.377497 -2.327746 8 1 0 -1.860724 1.761181 -4.317762 9 1 0 -0.769357 0.407628 -4.543785 10 6 0 -2.538674 0.323333 -5.737931 11 6 0 -3.299724 1.150614 -6.425648 12 1 0 -2.412884 -0.688967 -6.079718 13 1 0 -3.449076 2.170603 -6.121590 14 1 0 -3.806714 0.843342 -7.320539 15 6 0 -2.258592 -1.512785 -3.256387 16 1 0 -2.845188 -2.029370 -3.995604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074766 0.000000 3 H 1.073448 1.824005 0.000000 4 C 2.503365 2.760047 3.485774 0.000000 5 C 3.528698 3.781030 4.419484 1.553860 0.000000 6 H 3.239017 3.573652 4.137614 1.085472 2.158849 7 H 2.624131 2.437913 3.693965 1.084581 2.161705 8 H 4.390573 4.464705 5.355245 2.161629 1.084574 9 H 3.403545 3.543942 4.226690 2.158938 1.085448 10 C 4.269914 4.817923 4.947332 2.548606 1.509641 11 C 5.503436 6.035790 6.191330 3.527316 2.503318 12 H 4.030431 4.748958 4.500453 2.944165 2.205092 13 H 6.035015 6.427612 6.834869 3.778862 2.759907 14 H 6.191391 6.835678 6.758743 4.418292 3.485762 15 C 1.317780 2.094870 2.093541 1.509603 2.548789 16 H 2.071285 3.041815 2.414592 2.204975 2.943108 6 7 8 9 10 6 H 0.000000 7 H 1.753393 0.000000 8 H 2.501415 2.424767 0.000000 9 H 3.043454 2.501614 1.753361 0.000000 10 C 2.749675 3.464560 2.131643 2.136253 0.000000 11 C 3.401102 4.389481 2.624251 3.239783 1.317780 12 H 3.249135 3.930411 3.067995 2.502557 1.075822 13 H 3.540199 4.462853 2.438090 3.574695 2.094858 14 H 4.224496 5.354276 3.694046 4.138327 2.093557 15 C 2.136091 2.131602 3.464630 2.750127 3.099650 16 H 2.503029 3.068049 3.929533 3.247851 2.943614 11 12 13 14 15 11 C 0.000000 12 H 2.071283 0.000000 13 H 1.074772 3.041806 0.000000 14 H 1.073446 2.414616 1.824008 0.000000 15 C 4.268707 2.945111 4.816013 4.946245 0.000000 16 H 4.027905 2.515373 4.745974 4.498022 1.075824 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 -2.745312 -0.351753 0.192330 2 1 0 -3.180206 0.591909 0.467085 3 1 0 -3.363110 -1.218040 0.334329 4 6 0 -0.597581 0.734656 -0.496002 5 6 0 0.597993 0.735214 0.496511 6 1 0 -0.204378 0.718319 -1.507621 7 1 0 -1.154022 1.657242 -0.371405 8 1 0 1.154358 1.657688 0.370809 9 1 0 0.204944 0.719993 1.508181 10 6 0 1.522535 -0.440410 0.291220 11 6 0 2.744549 -0.352038 -0.193978 12 1 0 1.127802 -1.404331 0.560356 13 1 0 3.178479 0.591205 -0.471704 14 1 0 3.362361 -1.218392 -0.335493 15 6 0 -1.522159 -0.440745 -0.289873 16 1 0 -1.126381 -1.405137 -0.555780 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1460616 1.6380903 1.5389568 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2174451015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.691507844 A.U. after 11 cycles Convg = 0.1906D-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 -0.000684777 0.000906841 -0.001321775 2 1 -0.000221178 0.000134685 0.000071087 3 1 -0.000197963 -0.000002108 -0.000005591 4 6 -0.000460217 -0.000247460 0.000916011 5 6 0.000532872 0.000547207 -0.000679428 6 1 0.000131761 0.000282108 -0.000298429 7 1 0.000167975 -0.000105387 0.000058567 8 1 -0.000176632 0.000091113 -0.000073110 9 1 -0.000083135 -0.000150307 0.000388263 10 6 -0.001304101 0.000840310 -0.000886081 11 6 0.000607337 -0.001194541 0.001105510 12 1 0.000012820 0.000063930 -0.000040473 13 1 0.000257367 0.000009196 0.000036557 14 1 0.000175114 -0.000080780 -0.000055701 15 6 0.001253277 -0.001072376 0.000695309 16 1 -0.000010520 -0.000022432 0.000089284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321775 RMS 0.000564527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001965303 RMS 0.000388937 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= -9.20D-05 DEPred=-1.17D-04 R= 7.86D-01 SS= 1.41D+00 RLast= 2.47D-01 DXNew= 1.0567D+00 7.4033D-01 Trust test= 7.86D-01 RLast= 2.47D-01 DXMaxT set to 7.40D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00301 0.01252 0.01255 Eigenvalues --- 0.02616 0.02681 0.02681 0.02821 0.03973 Eigenvalues --- 0.04004 0.05346 0.05486 0.09153 0.09634 Eigenvalues --- 0.12751 0.13315 0.14459 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16046 0.20028 0.21988 Eigenvalues --- 0.22000 0.23333 0.27557 0.28519 0.31582 Eigenvalues --- 0.37136 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37314 0.37609 Eigenvalues --- 0.53930 0.66843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.64929040D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85776 0.14224 Iteration 1 RMS(Cart)= 0.02401888 RMS(Int)= 0.00012709 Iteration 2 RMS(Cart)= 0.00020123 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03101 -0.00001 -0.00003 0.00012 0.00009 2.03111 R2 2.02852 -0.00001 -0.00002 0.00006 0.00005 2.02857 R3 2.49024 -0.00197 -0.00080 -0.00208 -0.00287 2.48737 R4 2.93637 0.00023 -0.00056 0.00212 0.00156 2.93793 R5 2.05124 -0.00008 0.00029 -0.00053 -0.00025 2.05100 R6 2.04956 0.00009 0.00028 -0.00014 0.00014 2.04970 R7 2.85274 0.00008 0.00020 -0.00074 -0.00054 2.85220 R8 2.04955 0.00009 0.00027 -0.00013 0.00014 2.04969 R9 2.05120 -0.00007 0.00029 -0.00051 -0.00023 2.05097 R10 2.85281 0.00007 0.00019 -0.00076 -0.00056 2.85224 R11 2.49024 -0.00196 -0.00079 -0.00208 -0.00287 2.48737 R12 2.03301 -0.00005 -0.00002 0.00006 0.00004 2.03304 R13 2.03102 -0.00002 -0.00003 0.00012 0.00009 2.03111 R14 2.02852 -0.00001 -0.00002 0.00006 0.00005 2.02857 R15 2.03301 -0.00004 -0.00002 0.00006 0.00004 2.03305 A1 2.02848 0.00022 0.00036 -0.00024 0.00010 2.02859 A2 2.12754 -0.00016 -0.00013 -0.00024 -0.00037 2.12717 A3 2.12716 -0.00006 -0.00023 0.00049 0.00025 2.12742 A4 1.89291 -0.00016 -0.00039 -0.00195 -0.00235 1.89056 A5 1.89765 0.00030 -0.00027 0.00195 0.00168 1.89933 A6 1.96525 -0.00074 0.00058 -0.00428 -0.00370 1.96155 A7 1.88148 0.00001 0.00043 0.00072 0.00115 1.88263 A8 1.91495 0.00044 0.00020 0.00140 0.00159 1.91654 A9 1.90966 0.00017 -0.00055 0.00234 0.00179 1.91145 A10 1.89755 0.00030 -0.00028 0.00201 0.00174 1.89929 A11 1.89305 -0.00017 -0.00038 -0.00207 -0.00244 1.89061 A12 1.96500 -0.00070 0.00056 -0.00407 -0.00351 1.96149 A13 1.88147 0.00001 0.00042 0.00075 0.00117 1.88264 A14 1.90968 0.00015 -0.00054 0.00231 0.00177 1.91145 A15 1.91515 0.00042 0.00021 0.00122 0.00143 1.91658 A16 2.17216 -0.00008 -0.00025 0.00096 0.00071 2.17287 A17 2.02530 0.00008 0.00029 -0.00093 -0.00064 2.02466 A18 2.08569 0.00000 -0.00003 -0.00004 -0.00007 2.08562 A19 2.12751 -0.00015 -0.00013 -0.00021 -0.00035 2.12716 A20 2.12719 -0.00006 -0.00023 0.00047 0.00023 2.12743 A21 2.02848 0.00021 0.00036 -0.00025 0.00010 2.02858 A22 2.17228 -0.00009 -0.00025 0.00090 0.00066 2.17294 A23 2.08570 0.00000 -0.00003 -0.00005 -0.00008 2.08562 A24 2.02517 0.00009 0.00029 -0.00087 -0.00058 2.02459 D1 0.01312 0.00016 -0.00147 0.00787 0.00640 0.01952 D2 -3.13773 0.00018 0.00014 0.00613 0.00627 -3.13146 D3 -3.12678 -0.00014 -0.00262 0.00090 -0.00173 -3.12851 D4 0.00556 -0.00011 -0.00101 -0.00085 -0.00186 0.00370 D5 1.13081 -0.00008 -0.00337 -0.01925 -0.02262 1.10819 D6 -3.11094 0.00000 -0.00322 -0.01839 -0.02162 -3.13256 D7 -0.98817 -0.00003 -0.00285 -0.02092 -0.02377 -1.01194 D8 -0.91062 -0.00017 -0.00351 -0.02009 -0.02360 -0.93422 D9 1.13082 -0.00008 -0.00337 -0.01924 -0.02261 1.10821 D10 -3.02960 -0.00012 -0.00300 -0.02176 -0.02476 -3.05436 D11 -3.02981 -0.00011 -0.00301 -0.02161 -0.02462 -3.05442 D12 -0.98837 -0.00002 -0.00287 -0.02075 -0.02362 -1.01199 D13 1.13440 -0.00006 -0.00250 -0.02328 -0.02577 1.10863 D14 1.92352 0.00014 0.01075 -0.02376 -0.01300 1.91051 D15 -1.20911 0.00011 0.00919 -0.02208 -0.01288 -1.22199 D16 -2.24966 -0.00024 0.01078 -0.02811 -0.01734 -2.26699 D17 0.90090 -0.00027 0.00922 -0.02643 -0.01722 0.88369 D18 -0.18882 0.00013 0.01110 -0.02503 -0.01393 -0.20275 D19 2.96174 0.00010 0.00953 -0.02334 -0.01381 2.94793 D20 1.92079 0.00015 0.00973 -0.01987 -0.01014 1.91065 D21 -1.21180 0.00012 0.00832 -0.01822 -0.00990 -1.22170 D22 -0.19127 0.00012 0.01010 -0.02135 -0.01125 -0.20252 D23 2.95932 0.00010 0.00868 -0.01970 -0.01102 2.94831 D24 -2.25223 -0.00024 0.00978 -0.02436 -0.01458 -2.26681 D25 0.89837 -0.00026 0.00837 -0.02271 -0.01435 0.88402 D26 0.01350 0.00015 -0.00131 0.00739 0.00608 0.01958 D27 -3.12651 -0.00014 -0.00247 0.00064 -0.00184 -3.12835 D28 -3.13738 0.00017 0.00015 0.00568 0.00583 -3.13155 D29 0.00579 -0.00011 -0.00101 -0.00107 -0.00208 0.00370 Item Value Threshold Converged? Maximum Force 0.001965 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.067039 0.001800 NO RMS Displacement 0.024088 0.001200 NO Predicted change in Energy=-2.275902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462653 -2.201347 -2.491990 2 1 0 -0.848690 -1.736457 -1.742220 3 1 0 -1.383940 -3.268726 -2.574745 4 6 0 -2.415873 -0.000658 -3.205740 5 6 0 -1.811249 0.698679 -4.455702 6 1 0 -3.466145 0.265170 -3.140700 7 1 0 -1.920900 0.379195 -2.318507 8 1 0 -1.866538 1.772955 -4.316637 9 1 0 -0.763217 0.425503 -4.525991 10 6 0 -2.525761 0.317650 -5.729438 11 6 0 -3.300450 1.127002 -6.420344 12 1 0 -2.380179 -0.693217 -6.067650 13 1 0 -3.465312 2.146506 -6.122578 14 1 0 -3.798664 0.807866 -7.316042 15 6 0 -2.270674 -1.501980 -3.260447 16 1 0 -2.875216 -2.007912 -3.992569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074815 0.000000 3 H 1.073472 1.824127 0.000000 4 C 2.502218 2.758795 3.484725 0.000000 5 C 3.519635 3.770861 4.411450 1.554686 0.000000 6 H 3.243225 3.579571 4.140568 1.085341 2.157740 7 H 2.626649 2.440845 3.696121 1.084652 2.163723 8 H 4.391757 4.469855 5.355897 2.163693 1.084650 9 H 3.395101 3.525729 4.223741 2.157765 1.085328 10 C 4.237525 4.788510 4.911002 2.546065 1.509342 11 C 5.466934 6.007942 6.146874 3.519626 2.502198 12 H 3.987688 4.705651 4.452653 2.944731 2.204412 13 H 6.007964 6.411837 6.800292 3.770886 2.758732 14 H 6.146852 6.800252 6.702940 4.411395 3.484722 15 C 1.316259 2.093330 2.092338 1.509318 2.546096 16 H 2.069901 3.040488 2.413252 2.204350 2.944851 6 7 8 9 10 6 H 0.000000 7 H 1.754078 0.000000 8 H 2.492988 2.436810 0.000000 9 H 3.041473 2.493063 1.754073 0.000000 10 C 2.754749 3.464693 2.132720 2.136931 0.000000 11 C 3.395036 4.391747 2.626584 3.243181 1.316261 12 H 3.265710 3.926459 3.067878 2.498561 1.075841 13 H 3.525766 4.469850 2.440706 3.579421 2.093329 14 H 4.223573 5.355849 3.696071 4.140594 2.092345 15 C 2.136892 2.132701 3.464687 2.754854 3.077668 16 H 2.498355 3.067814 3.926500 3.265974 2.923537 11 12 13 14 15 11 C 0.000000 12 H 2.069900 0.000000 13 H 1.074817 3.040486 0.000000 14 H 1.073471 2.413262 1.824126 0.000000 15 C 4.237562 2.923436 4.788570 4.911008 0.000000 16 H 3.987806 2.505882 4.705777 4.452734 1.075844 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 -2.726338 -0.368277 0.197282 2 1 0 -3.168703 0.567454 0.487020 3 1 0 -3.335143 -1.242312 0.330554 4 6 0 -0.597752 0.748974 -0.496957 5 6 0 0.597771 0.749020 0.496910 6 1 0 -0.201455 0.744246 -1.507349 7 1 0 -1.162386 1.665659 -0.365247 8 1 0 1.162423 1.665666 0.365031 9 1 0 0.201527 0.744444 1.507309 10 6 0 1.509385 -0.437622 0.299541 11 6 0 2.726345 -0.368295 -0.197193 12 1 0 1.107625 -1.393790 0.585489 13 1 0 3.168749 0.567457 -0.486813 14 1 0 3.335111 -1.242337 -0.330591 15 6 0 -1.509414 -0.437592 -0.299537 16 1 0 -1.107731 -1.393737 -0.585682 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9244928 1.6578833 1.5535797 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5036653850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.691527941 A.U. after 10 cycles Convg = 0.7975D-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 0.000080631 -0.000095241 0.000387676 2 1 0.000050846 0.000086205 -0.000106754 3 1 -0.000035131 0.000029739 -0.000089487 4 6 -0.000363425 0.000220276 0.000357052 5 6 0.000488197 0.000225037 -0.000042593 6 1 0.000033219 0.000035934 -0.000094155 7 1 0.000152846 -0.000091644 -0.000057754 8 1 -0.000183565 -0.000014901 -0.000023365 9 1 -0.000033225 -0.000066817 0.000076066 10 6 -0.000093859 -0.000331213 -0.000235834 11 6 -0.000008193 0.000348309 -0.000205855 12 1 -0.000041128 0.000081419 0.000061315 13 1 -0.000039268 -0.000054437 0.000128124 14 1 0.000021807 -0.000084670 0.000047155 15 6 -0.000120373 -0.000343834 -0.000238569 16 1 0.000090620 0.000055837 0.000036976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488197 RMS 0.000175092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000272652 RMS 0.000097548 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 2 3 4 5 DE= -2.01D-05 DEPred=-2.28D-05 R= 8.83D-01 SS= 1.41D+00 RLast= 8.65D-02 DXNew= 1.2451D+00 2.5948D-01 Trust test= 8.83D-01 RLast= 8.65D-02 DXMaxT set to 7.40D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00181 0.00237 0.00301 0.01253 0.01255 Eigenvalues --- 0.02681 0.02681 0.02732 0.02981 0.03996 Eigenvalues --- 0.04341 0.05355 0.05382 0.09114 0.09362 Eigenvalues --- 0.12727 0.13043 0.14663 0.15962 0.16000 Eigenvalues --- 0.16000 0.16000 0.16058 0.21024 0.21982 Eigenvalues --- 0.21999 0.23003 0.27731 0.28519 0.31969 Eigenvalues --- 0.37057 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37319 0.37708 Eigenvalues --- 0.53930 0.67220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.59957551D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87820 0.10080 0.02100 Iteration 1 RMS(Cart)= 0.00228458 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03111 -0.00001 -0.00002 -0.00003 -0.00005 2.03106 R2 2.02857 -0.00003 -0.00001 -0.00008 -0.00008 2.02848 R3 2.48737 0.00016 0.00023 -0.00003 0.00020 2.48757 R4 2.93793 0.00025 -0.00027 0.00088 0.00061 2.93854 R5 2.05100 -0.00003 0.00007 -0.00022 -0.00015 2.05085 R6 2.04970 -0.00001 0.00002 -0.00009 -0.00007 2.04963 R7 2.85220 0.00027 0.00009 0.00093 0.00102 2.85322 R8 2.04969 -0.00001 0.00002 -0.00009 -0.00007 2.04963 R9 2.05097 -0.00002 0.00007 -0.00019 -0.00012 2.05085 R10 2.85224 0.00026 0.00010 0.00088 0.00098 2.85322 R11 2.48737 0.00016 0.00023 -0.00003 0.00020 2.48757 R12 2.03304 -0.00010 -0.00001 -0.00026 -0.00027 2.03278 R13 2.03111 -0.00001 -0.00002 -0.00004 -0.00005 2.03106 R14 2.02857 -0.00002 -0.00001 -0.00007 -0.00008 2.02849 R15 2.03305 -0.00010 -0.00001 -0.00026 -0.00027 2.03278 A1 2.02859 0.00012 0.00004 0.00090 0.00094 2.02952 A2 2.12717 -0.00005 0.00003 -0.00047 -0.00045 2.12672 A3 2.12742 -0.00006 -0.00006 -0.00041 -0.00048 2.12694 A4 1.89056 -0.00009 0.00023 -0.00047 -0.00024 1.89032 A5 1.89933 -0.00006 -0.00024 -0.00058 -0.00082 1.89850 A6 1.96155 0.00012 0.00054 -0.00065 -0.00012 1.96144 A7 1.88263 0.00009 -0.00008 0.00134 0.00126 1.88389 A8 1.91654 0.00005 -0.00016 0.00129 0.00113 1.91766 A9 1.91145 -0.00011 -0.00030 -0.00085 -0.00115 1.91029 A10 1.89929 -0.00006 -0.00025 -0.00053 -0.00078 1.89851 A11 1.89061 -0.00009 0.00024 -0.00052 -0.00028 1.89033 A12 1.96149 0.00013 0.00051 -0.00058 -0.00007 1.96142 A13 1.88264 0.00009 -0.00008 0.00134 0.00126 1.88390 A14 1.91145 -0.00012 -0.00030 -0.00087 -0.00117 1.91028 A15 1.91658 0.00005 -0.00014 0.00123 0.00109 1.91767 A16 2.17287 -0.00020 -0.00012 -0.00094 -0.00106 2.17181 A17 2.02466 0.00009 0.00012 0.00047 0.00059 2.02525 A18 2.08562 0.00011 0.00000 0.00047 0.00047 2.08609 A19 2.12716 -0.00005 0.00002 -0.00046 -0.00044 2.12672 A20 2.12743 -0.00006 -0.00006 -0.00042 -0.00048 2.12694 A21 2.02858 0.00012 0.00004 0.00090 0.00094 2.02952 A22 2.17294 -0.00021 -0.00012 -0.00100 -0.00111 2.17182 A23 2.08562 0.00011 0.00000 0.00046 0.00046 2.08608 A24 2.02459 0.00010 0.00011 0.00054 0.00065 2.02524 D1 0.01952 -0.00010 -0.00100 -0.00185 -0.00284 0.01668 D2 -3.13146 -0.00011 -0.00074 -0.00233 -0.00307 -3.13452 D3 -3.12851 0.00004 -0.00018 0.00079 0.00062 -3.12789 D4 0.00370 0.00003 0.00008 0.00032 0.00039 0.00410 D5 1.10819 -0.00006 0.00226 -0.00320 -0.00094 1.10725 D6 -3.13256 -0.00003 0.00216 -0.00218 -0.00002 -3.13258 D7 -1.01194 0.00005 0.00247 -0.00136 0.00112 -1.01083 D8 -0.93422 -0.00008 0.00236 -0.00421 -0.00186 -0.93608 D9 1.10821 -0.00006 0.00226 -0.00320 -0.00094 1.10727 D10 -3.05436 0.00002 0.00257 -0.00238 0.00020 -3.05416 D11 -3.05442 0.00002 0.00255 -0.00231 0.00024 -3.05418 D12 -1.01199 0.00005 0.00245 -0.00130 0.00116 -1.01083 D13 1.10863 0.00013 0.00277 -0.00047 0.00229 1.11092 D14 1.91051 -0.00003 0.00317 -0.00508 -0.00191 1.90860 D15 -1.22199 -0.00002 0.00293 -0.00462 -0.00169 -1.22368 D16 -2.26699 -0.00003 0.00370 -0.00521 -0.00151 -2.26850 D17 0.88369 -0.00002 0.00346 -0.00475 -0.00129 0.88239 D18 -0.20275 0.00005 0.00333 -0.00333 0.00001 -0.20274 D19 2.94793 0.00005 0.00309 -0.00286 0.00023 2.94816 D20 1.91065 -0.00003 0.00267 -0.00456 -0.00189 1.90876 D21 -1.22170 -0.00002 0.00243 -0.00434 -0.00190 -1.22361 D22 -0.20252 0.00004 0.00286 -0.00291 -0.00005 -0.20257 D23 2.94831 0.00005 0.00262 -0.00268 -0.00006 2.94825 D24 -2.26681 -0.00003 0.00322 -0.00475 -0.00153 -2.26834 D25 0.88402 -0.00003 0.00298 -0.00453 -0.00155 0.88248 D26 0.01958 -0.00010 -0.00093 -0.00198 -0.00292 0.01666 D27 -3.12835 0.00003 -0.00014 0.00052 0.00037 -3.12798 D28 -3.13155 -0.00010 -0.00069 -0.00222 -0.00291 -3.13446 D29 0.00370 0.00003 0.00010 0.00028 0.00039 0.00409 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.007432 0.001800 NO RMS Displacement 0.002284 0.001200 NO Predicted change in Energy=-2.403416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462570 -2.200482 -2.490486 2 1 0 -0.847190 -1.733004 -1.743529 3 1 0 -1.382722 -3.267811 -2.572221 4 6 0 -2.417192 -0.001308 -3.206502 5 6 0 -1.810594 0.697282 -4.456328 6 1 0 -3.467218 0.265510 -3.142849 7 1 0 -1.921688 0.378270 -2.319490 8 1 0 -1.866393 1.771506 -4.317335 9 1 0 -0.762796 0.423107 -4.525185 10 6 0 -2.525390 0.317416 -5.730866 11 6 0 -3.299828 1.128589 -6.420119 12 1 0 -2.380292 -0.692889 -6.070510 13 1 0 -3.465729 2.146804 -6.118646 14 1 0 -3.798581 0.810840 -7.315959 15 6 0 -2.271559 -1.503175 -3.259979 16 1 0 -2.875720 -2.010426 -3.991293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074789 0.000000 3 H 1.073428 1.824598 0.000000 4 C 2.502068 2.757528 3.484606 0.000000 5 C 3.518904 3.767454 4.410770 1.555010 0.000000 6 H 3.244272 3.580041 4.141871 1.085264 2.157790 7 H 2.624879 2.437982 3.694356 1.084616 2.163374 8 H 4.390573 4.465964 5.354817 2.163376 1.084615 9 H 3.393066 3.520447 4.221522 2.157795 1.085262 10 C 4.239040 4.787425 4.912899 2.546705 1.509860 11 C 5.468111 6.006216 6.148979 3.518956 2.502062 12 H 3.991443 4.706910 4.456836 2.946555 2.205156 13 H 6.006253 6.407129 6.799566 3.767545 2.757515 14 H 6.148999 6.799546 6.706326 4.410834 3.484605 15 C 1.316366 2.093148 2.092123 1.509859 2.546714 16 H 2.070153 3.040450 2.413260 2.205153 2.946597 6 7 8 9 10 6 H 0.000000 7 H 1.754792 0.000000 8 H 2.492003 2.436297 0.000000 9 H 3.041313 2.492013 1.754795 0.000000 10 C 2.754554 3.464916 2.132305 2.138124 0.000000 11 C 3.393143 4.390603 2.624838 3.244227 1.316368 12 H 3.266670 3.927830 3.067728 2.499954 1.075699 13 H 3.520602 4.466022 2.437918 3.579957 2.093148 14 H 4.221615 5.354861 3.694316 4.141828 2.092128 15 C 2.138122 2.132315 3.464923 2.754574 3.079654 16 H 2.499922 3.067731 3.927856 3.266737 2.927063 11 12 13 14 15 11 C 0.000000 12 H 2.070159 0.000000 13 H 1.074789 3.040453 0.000000 14 H 1.073428 2.413274 1.824596 0.000000 15 C 4.239104 2.927024 4.787522 4.912986 0.000000 16 H 3.991551 2.510876 4.707049 4.456974 1.075702 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 -2.726920 -0.366613 0.197234 2 1 0 -3.165951 0.569923 0.489337 3 1 0 -3.336735 -1.239774 0.331261 4 6 0 -0.597303 0.747869 -0.497752 5 6 0 0.597291 0.747842 0.497739 6 1 0 -0.199595 0.743248 -1.507507 7 1 0 -1.162065 1.664331 -0.365337 8 1 0 1.162076 1.664292 0.365354 9 1 0 0.199593 0.743181 1.507495 10 6 0 1.510262 -0.438383 0.300172 11 6 0 2.726950 -0.366600 -0.197164 12 1 0 1.110094 -1.395035 0.586197 13 1 0 3.166030 0.569969 -0.489087 14 1 0 3.336793 -1.239743 -0.331181 15 6 0 -1.510293 -0.438350 -0.300253 16 1 0 -1.110159 -1.394984 -0.586395 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9304448 1.6570135 1.5533126 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4811813426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.691530184 A.U. after 8 cycles Convg = 0.7694D-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 0.000104297 -0.000000853 -0.000000618 2 1 -0.000040582 -0.000005856 0.000029274 3 1 0.000000759 -0.000003243 0.000004338 4 6 -0.000038849 -0.000018951 0.000093756 5 6 0.000045896 0.000059106 -0.000063258 6 1 0.000023957 -0.000034186 -0.000002694 7 1 0.000015488 -0.000012722 0.000007049 8 1 -0.000015536 0.000009320 -0.000008182 9 1 -0.000033712 -0.000002856 -0.000023008 10 6 0.000078980 -0.000052981 -0.000032242 11 6 -0.000088577 0.000037599 0.000025094 12 1 0.000017349 0.000008012 0.000011151 13 1 0.000039848 0.000008509 -0.000025647 14 1 -0.000002684 0.000002106 -0.000002504 15 6 -0.000096177 -0.000012329 -0.000022666 16 1 -0.000010458 0.000019325 0.000010158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104297 RMS 0.000038535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000142445 RMS 0.000027055 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 2 3 4 5 6 DE= -2.24D-06 DEPred=-2.40D-06 R= 9.33D-01 SS= 1.41D+00 RLast= 9.46D-03 DXNew= 1.2451D+00 2.8388D-02 Trust test= 9.33D-01 RLast= 9.46D-03 DXMaxT set to 7.40D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00237 0.00302 0.01252 0.01253 Eigenvalues --- 0.02681 0.02681 0.02749 0.03285 0.04000 Eigenvalues --- 0.04679 0.05173 0.05358 0.09110 0.09687 Eigenvalues --- 0.12724 0.13106 0.14675 0.15844 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.19947 0.21984 Eigenvalues --- 0.21999 0.23054 0.28010 0.28519 0.31046 Eigenvalues --- 0.36993 0.37191 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37274 0.37335 0.37671 Eigenvalues --- 0.53930 0.67730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.17901380D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91850 0.06873 0.00634 0.00643 Iteration 1 RMS(Cart)= 0.00109109 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03106 -0.00001 0.00000 -0.00002 -0.00001 2.03104 R2 2.02848 0.00000 0.00001 -0.00001 0.00000 2.02848 R3 2.48757 0.00006 -0.00002 0.00015 0.00013 2.48770 R4 2.93854 0.00014 -0.00010 0.00056 0.00047 2.93901 R5 2.05085 -0.00003 0.00003 -0.00011 -0.00008 2.05077 R6 2.04963 0.00001 0.00002 0.00001 0.00002 2.04965 R7 2.85322 0.00000 -0.00007 0.00014 0.00008 2.85330 R8 2.04963 0.00001 0.00002 0.00001 0.00003 2.04965 R9 2.05085 -0.00003 0.00003 -0.00010 -0.00008 2.05077 R10 2.85322 0.00000 -0.00006 0.00014 0.00007 2.85330 R11 2.48757 0.00006 -0.00002 0.00014 0.00013 2.48770 R12 2.03278 -0.00001 0.00002 -0.00006 -0.00004 2.03274 R13 2.03106 -0.00001 0.00000 -0.00002 -0.00001 2.03104 R14 2.02849 0.00000 0.00001 -0.00001 0.00000 2.02848 R15 2.03278 -0.00001 0.00002 -0.00006 -0.00004 2.03274 A1 2.02952 0.00000 -0.00006 0.00012 0.00006 2.02958 A2 2.12672 -0.00001 0.00004 -0.00009 -0.00006 2.12666 A3 2.12694 0.00001 0.00003 -0.00003 -0.00001 2.12693 A4 1.89032 0.00000 0.00003 0.00000 0.00004 1.89036 A5 1.89850 0.00000 0.00003 -0.00008 -0.00004 1.89846 A6 1.96144 0.00004 0.00008 0.00005 0.00013 1.96157 A7 1.88389 0.00001 -0.00010 0.00032 0.00022 1.88411 A8 1.91766 -0.00003 -0.00010 -0.00004 -0.00014 1.91752 A9 1.91029 -0.00002 0.00005 -0.00024 -0.00019 1.91010 A10 1.89851 -0.00001 0.00003 -0.00008 -0.00005 1.89846 A11 1.89033 0.00000 0.00004 -0.00001 0.00002 1.89035 A12 1.96142 0.00004 0.00008 0.00007 0.00015 1.96157 A13 1.88390 0.00001 -0.00010 0.00031 0.00021 1.88411 A14 1.91028 -0.00002 0.00005 -0.00022 -0.00018 1.91010 A15 1.91767 -0.00003 -0.00010 -0.00006 -0.00015 1.91751 A16 2.17181 -0.00004 0.00007 -0.00030 -0.00024 2.17157 A17 2.02525 0.00000 -0.00003 0.00004 0.00001 2.02526 A18 2.08609 0.00004 -0.00004 0.00026 0.00023 2.08632 A19 2.12672 -0.00001 0.00003 -0.00009 -0.00006 2.12666 A20 2.12694 0.00001 0.00003 -0.00004 -0.00001 2.12694 A21 2.02952 0.00000 -0.00006 0.00012 0.00006 2.02958 A22 2.17182 -0.00004 0.00007 -0.00033 -0.00025 2.17157 A23 2.08608 0.00004 -0.00004 0.00027 0.00023 2.08632 A24 2.02524 0.00000 -0.00003 0.00005 0.00002 2.02526 D1 0.01668 0.00004 0.00008 0.00117 0.00126 0.01793 D2 -3.13452 0.00004 0.00018 0.00085 0.00102 -3.13350 D3 -3.12789 0.00000 -0.00015 0.00019 0.00004 -3.12785 D4 0.00410 0.00000 -0.00005 -0.00014 -0.00019 0.00390 D5 1.10725 0.00000 0.00021 -0.00025 -0.00004 1.10721 D6 -3.13258 0.00002 0.00013 0.00007 0.00020 -3.13239 D7 -1.01083 0.00000 0.00008 0.00003 0.00012 -1.01071 D8 -0.93608 -0.00001 0.00029 -0.00059 -0.00030 -0.93638 D9 1.10727 0.00000 0.00021 -0.00027 -0.00006 1.10721 D10 -3.05416 -0.00001 0.00016 -0.00030 -0.00014 -3.05430 D11 -3.05418 -0.00001 0.00016 -0.00027 -0.00011 -3.05429 D12 -1.01083 0.00000 0.00008 0.00005 0.00013 -1.01070 D13 1.11092 -0.00001 0.00003 0.00002 0.00005 1.11097 D14 1.90860 0.00000 0.00081 0.00032 0.00112 1.90973 D15 -1.22368 0.00001 0.00072 0.00063 0.00135 -1.22233 D16 -2.26850 0.00001 0.00083 0.00032 0.00116 -2.26735 D17 0.88239 0.00001 0.00074 0.00064 0.00138 0.88377 D18 -0.20274 0.00000 0.00068 0.00055 0.00123 -0.20152 D19 2.94816 0.00000 0.00059 0.00086 0.00145 2.94961 D20 1.90876 0.00000 0.00072 0.00024 0.00097 1.90973 D21 -1.22361 0.00001 0.00066 0.00068 0.00133 -1.22227 D22 -0.20257 -0.00001 0.00060 0.00045 0.00105 -0.20152 D23 2.94825 0.00000 0.00054 0.00088 0.00142 2.94966 D24 -2.26834 0.00001 0.00075 0.00024 0.00099 -2.26735 D25 0.88248 0.00001 0.00069 0.00067 0.00136 0.88383 D26 0.01666 0.00004 0.00010 0.00117 0.00127 0.01794 D27 -3.12798 0.00000 -0.00012 0.00031 0.00019 -3.12779 D28 -3.13446 0.00004 0.00017 0.00072 0.00089 -3.13356 D29 0.00409 0.00000 -0.00005 -0.00014 -0.00019 0.00390 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003536 0.001800 NO RMS Displacement 0.001091 0.001200 YES Predicted change in Energy=-2.045331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462314 -2.200606 -2.489807 2 1 0 -0.848558 -1.732919 -1.741658 3 1 0 -1.381993 -3.267908 -2.571422 4 6 0 -2.416955 -0.001743 -3.206509 5 6 0 -1.810920 0.697271 -4.456680 6 1 0 -3.467014 0.264675 -3.142455 7 1 0 -1.921073 0.377776 -2.319669 8 1 0 -1.867105 1.771470 -4.317548 9 1 0 -0.763137 0.423327 -4.526043 10 6 0 -2.525994 0.317515 -5.731141 11 6 0 -3.299965 1.129249 -6.420387 12 1 0 -2.381787 -0.693037 -6.070366 13 1 0 -3.464160 2.147915 -6.119530 14 1 0 -3.799167 0.811756 -7.316067 15 6 0 -2.270994 -1.503617 -3.260033 16 1 0 -2.874324 -2.010894 -3.991983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074781 0.000000 3 H 1.073428 1.824624 0.000000 4 C 2.501999 2.757286 3.484583 0.000000 5 C 3.519631 3.768727 4.411442 1.555257 0.000000 6 H 3.243822 3.578956 4.141562 1.085221 2.158002 7 H 2.624397 2.437092 3.693914 1.084629 2.163568 8 H 4.391114 4.466922 5.355336 2.163569 1.084629 9 H 3.394131 3.522711 4.222409 2.158001 1.085222 10 C 4.240117 4.788950 4.914044 2.547073 1.509899 11 C 5.469401 6.007654 6.150459 3.519639 2.502000 12 H 3.992317 4.708488 4.457820 2.946320 2.205182 13 H 6.007654 6.408432 6.801149 3.768734 2.757288 14 H 6.150446 6.801139 6.708058 4.411434 3.484584 15 C 1.316436 2.093171 2.092183 1.509899 2.547065 16 H 2.070337 3.040553 2.413531 2.205185 2.946341 6 7 8 9 10 6 H 0.000000 7 H 1.754908 0.000000 8 H 2.492185 2.436559 0.000000 9 H 3.041453 2.492184 1.754909 0.000000 10 C 2.754924 3.465214 2.132221 2.138018 0.000000 11 C 3.394147 4.391121 2.624399 3.243819 1.316436 12 H 3.266129 3.927675 3.067746 2.500246 1.075679 13 H 3.522723 4.466929 2.437095 3.578956 2.093171 14 H 4.222400 5.355331 3.693918 4.141568 2.092184 15 C 2.138024 2.132222 3.465208 2.754910 3.080247 16 H 2.500239 3.067746 3.927692 3.266154 2.927028 11 12 13 14 15 11 C 0.000000 12 H 2.070337 0.000000 13 H 1.074781 3.040552 0.000000 14 H 1.073428 2.413533 1.824624 0.000000 15 C 4.240119 2.926993 4.788951 4.914029 0.000000 16 H 3.992345 2.509784 4.708509 4.457827 1.075680 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 -2.727583 -0.366226 0.197156 2 1 0 -3.166946 0.570761 0.487279 3 1 0 -3.337604 -1.239181 0.331582 4 6 0 -0.597618 0.747606 -0.497559 5 6 0 0.597615 0.747607 0.497551 6 1 0 -0.200417 0.742863 -1.507467 7 1 0 -1.162394 1.664019 -0.364762 8 1 0 1.162391 1.664020 0.364754 9 1 0 0.200412 0.742864 1.507458 10 6 0 1.510676 -0.438559 0.299744 11 6 0 2.727587 -0.366226 -0.197144 12 1 0 1.110276 -1.395380 0.584805 13 1 0 3.166951 0.570758 -0.487274 14 1 0 3.337591 -1.239188 -0.331610 15 6 0 -1.510673 -0.438562 -0.299736 16 1 0 -1.110296 -1.395380 -0.584842 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9369006 1.6563093 1.5526648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4658803150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.691530344 A.U. after 8 cycles Convg = 0.5017D-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 -0.000046388 0.000008180 -0.000004782 2 1 0.000007682 -0.000001768 -0.000011381 3 1 0.000008962 -0.000002750 0.000001400 4 6 -0.000000688 -0.000025518 0.000012550 5 6 -0.000002916 0.000006278 -0.000029324 6 1 0.000002484 0.000003537 0.000000192 7 1 -0.000007838 0.000007415 -0.000007158 8 1 0.000008268 -0.000007009 0.000007079 9 1 -0.000000803 0.000002697 0.000004656 10 6 -0.000028822 0.000019400 0.000021955 11 6 0.000039756 -0.000020650 -0.000001682 12 1 0.000000768 0.000001754 -0.000003472 13 1 -0.000009027 -0.000006771 0.000003763 14 1 -0.000006770 0.000004511 -0.000001596 15 6 0.000034255 0.000012302 0.000006385 16 1 0.000001076 -0.000001607 0.000001415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046388 RMS 0.000014376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028849 RMS 0.000007649 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 2 3 4 5 6 7 DE= -1.60D-07 DEPred=-2.05D-07 R= 7.82D-01 Trust test= 7.82D-01 RLast= 4.97D-03 DXMaxT set to 7.40D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00237 0.00301 0.01253 0.01279 Eigenvalues --- 0.02680 0.02681 0.02718 0.03784 0.04000 Eigenvalues --- 0.04732 0.05233 0.05358 0.09111 0.09697 Eigenvalues --- 0.12725 0.13143 0.14785 0.15720 0.16000 Eigenvalues --- 0.16000 0.16000 0.16143 0.20229 0.21986 Eigenvalues --- 0.21998 0.23028 0.28020 0.28519 0.30519 Eigenvalues --- 0.36814 0.37198 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37400 0.37603 Eigenvalues --- 0.53930 0.68793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.82908603D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80967 0.17691 0.01220 0.00023 0.00099 Iteration 1 RMS(Cart)= 0.00010800 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03104 0.00000 0.00000 -0.00001 -0.00001 2.03103 R2 2.02848 0.00000 0.00000 0.00001 0.00001 2.02849 R3 2.48770 -0.00003 -0.00003 -0.00001 -0.00004 2.48766 R4 2.93901 0.00000 -0.00010 0.00012 0.00002 2.93903 R5 2.05077 0.00000 0.00002 -0.00002 0.00000 2.05077 R6 2.04965 -0.00001 0.00000 -0.00001 -0.00001 2.04964 R7 2.85330 -0.00001 -0.00003 -0.00003 -0.00006 2.85324 R8 2.04965 -0.00001 0.00000 -0.00001 -0.00001 2.04964 R9 2.05077 0.00000 0.00002 -0.00002 0.00000 2.05077 R10 2.85330 -0.00001 -0.00003 -0.00003 -0.00006 2.85324 R11 2.48770 -0.00003 -0.00003 -0.00002 -0.00004 2.48766 R12 2.03274 0.00000 0.00001 -0.00001 0.00000 2.03274 R13 2.03104 0.00000 0.00000 -0.00001 -0.00001 2.03103 R14 2.02848 0.00000 0.00000 0.00001 0.00001 2.02849 R15 2.03274 0.00000 0.00001 -0.00001 0.00000 2.03274 A1 2.02958 -0.00001 -0.00002 -0.00003 -0.00005 2.02953 A2 2.12666 0.00000 0.00002 -0.00002 -0.00001 2.12666 A3 2.12693 0.00001 0.00001 0.00005 0.00005 2.12699 A4 1.89036 0.00000 0.00000 -0.00002 -0.00002 1.89034 A5 1.89846 0.00000 0.00002 -0.00002 0.00000 1.89846 A6 1.96157 -0.00001 -0.00001 0.00000 -0.00001 1.96155 A7 1.88411 0.00000 -0.00006 0.00001 -0.00005 1.88406 A8 1.91752 0.00000 0.00001 -0.00002 -0.00001 1.91751 A9 1.91010 0.00001 0.00005 0.00005 0.00009 1.91020 A10 1.89846 0.00000 0.00002 -0.00001 0.00000 1.89846 A11 1.89035 0.00000 0.00000 -0.00002 -0.00002 1.89033 A12 1.96157 -0.00001 -0.00002 0.00000 -0.00002 1.96155 A13 1.88411 0.00000 -0.00006 0.00001 -0.00005 1.88406 A14 1.91010 0.00001 0.00004 0.00005 0.00009 1.91020 A15 1.91751 0.00001 0.00001 -0.00001 0.00000 1.91751 A16 2.17157 0.00001 0.00006 0.00000 0.00006 2.17163 A17 2.02526 0.00000 -0.00001 -0.00001 -0.00002 2.02524 A18 2.08632 -0.00001 -0.00005 0.00002 -0.00003 2.08628 A19 2.12666 0.00000 0.00002 -0.00002 -0.00001 2.12666 A20 2.12694 0.00001 0.00001 0.00005 0.00005 2.12699 A21 2.02958 -0.00001 -0.00002 -0.00002 -0.00005 2.02953 A22 2.17157 0.00001 0.00006 0.00000 0.00006 2.17163 A23 2.08632 -0.00001 -0.00005 0.00002 -0.00003 2.08628 A24 2.02526 0.00000 -0.00001 -0.00001 -0.00002 2.02524 D1 0.01793 -0.00001 -0.00022 -0.00012 -0.00034 0.01760 D2 -3.13350 -0.00001 -0.00016 -0.00002 -0.00018 -3.13368 D3 -3.12785 0.00000 -0.00003 0.00010 0.00007 -3.12778 D4 0.00390 0.00001 0.00003 0.00020 0.00023 0.00413 D5 1.10721 0.00000 0.00002 0.00004 0.00006 1.10728 D6 -3.13239 0.00000 -0.00003 0.00003 -0.00001 -3.13239 D7 -1.01071 0.00000 -0.00003 -0.00001 -0.00004 -1.01075 D8 -0.93638 0.00001 0.00009 0.00005 0.00013 -0.93624 D9 1.10721 0.00000 0.00003 0.00003 0.00006 1.10727 D10 -3.05430 0.00000 0.00003 0.00000 0.00003 -3.05427 D11 -3.05429 0.00000 0.00003 0.00000 0.00003 -3.05426 D12 -1.01070 0.00000 -0.00003 -0.00001 -0.00004 -1.01075 D13 1.11097 0.00000 -0.00003 -0.00005 -0.00007 1.11090 D14 1.90973 0.00000 -0.00010 0.00021 0.00011 1.90984 D15 -1.22233 0.00000 -0.00015 0.00011 -0.00004 -1.22238 D16 -2.26735 0.00000 -0.00010 0.00017 0.00007 -2.26728 D17 0.88377 0.00000 -0.00016 0.00007 -0.00009 0.88369 D18 -0.20152 0.00000 -0.00014 0.00020 0.00006 -0.20145 D19 2.94961 0.00000 -0.00020 0.00010 -0.00009 2.94951 D20 1.90973 0.00000 -0.00008 0.00023 0.00015 1.90987 D21 -1.22227 0.00000 -0.00016 0.00003 -0.00012 -1.22240 D22 -0.20152 0.00000 -0.00012 0.00021 0.00010 -0.20142 D23 2.94966 0.00000 -0.00020 0.00002 -0.00017 2.94949 D24 -2.26735 0.00000 -0.00008 0.00019 0.00010 -2.26725 D25 0.88383 0.00000 -0.00016 -0.00001 -0.00017 0.88367 D26 0.01794 -0.00001 -0.00022 -0.00013 -0.00035 0.01759 D27 -3.12779 0.00000 -0.00006 0.00001 -0.00004 -3.12783 D28 -3.13356 -0.00001 -0.00014 0.00007 -0.00007 -3.13363 D29 0.00390 0.00001 0.00003 0.00021 0.00024 0.00414 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.411223D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5553 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0852 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0846 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5099 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0846 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0852 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5099 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3164 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0757 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0757 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2864 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.8488 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8644 -DE/DX = 0.0 ! ! A4 A(5,4,6) 108.3095 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.7738 -DE/DX = 0.0 ! ! A6 A(5,4,15) 112.3894 -DE/DX = 0.0 ! ! A7 A(6,4,7) 107.9517 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.866 -DE/DX = 0.0 ! ! A9 A(7,4,15) 109.4409 -DE/DX = 0.0 ! ! A10 A(4,5,8) 108.7738 -DE/DX = 0.0 ! ! A11 A(4,5,9) 108.3094 -DE/DX = 0.0 ! ! A12 A(4,5,10) 112.3899 -DE/DX = 0.0 ! ! A13 A(8,5,9) 107.9518 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.4409 -DE/DX = 0.0 ! ! A15 A(9,5,10) 109.8655 -DE/DX = 0.0 ! ! A16 A(5,10,11) 124.4219 -DE/DX = 0.0 ! ! A17 A(5,10,12) 116.0387 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.5372 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.8488 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.8644 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.2864 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.4217 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.5371 -DE/DX = 0.0 ! ! A24 A(4,15,16) 116.0389 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 1.0275 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.5364 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) -179.2125 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.2237 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 63.4385 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -179.4724 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) -57.9094 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) -53.6504 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 63.4386 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -174.9983 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -174.998 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) -57.909 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 63.6541 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 109.4194 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -70.0346 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) -129.9095 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) 50.6365 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -11.546 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 169.0001 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 109.4193 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -70.0311 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) -11.5464 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) 169.0032 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) -129.9097 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) 50.6399 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) 1.0276 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) -179.2089 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) -179.54 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) 0.2235 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462314 -2.200606 -2.489807 2 1 0 -0.848558 -1.732919 -1.741658 3 1 0 -1.381993 -3.267908 -2.571422 4 6 0 -2.416955 -0.001743 -3.206509 5 6 0 -1.810920 0.697271 -4.456680 6 1 0 -3.467014 0.264675 -3.142455 7 1 0 -1.921073 0.377776 -2.319669 8 1 0 -1.867105 1.771470 -4.317548 9 1 0 -0.763137 0.423327 -4.526043 10 6 0 -2.525994 0.317515 -5.731141 11 6 0 -3.299965 1.129249 -6.420387 12 1 0 -2.381787 -0.693037 -6.070366 13 1 0 -3.464160 2.147915 -6.119530 14 1 0 -3.799167 0.811756 -7.316067 15 6 0 -2.270994 -1.503617 -3.260033 16 1 0 -2.874324 -2.010894 -3.991983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074781 0.000000 3 H 1.073428 1.824624 0.000000 4 C 2.501999 2.757286 3.484583 0.000000 5 C 3.519631 3.768727 4.411442 1.555257 0.000000 6 H 3.243822 3.578956 4.141562 1.085221 2.158002 7 H 2.624397 2.437092 3.693914 1.084629 2.163568 8 H 4.391114 4.466922 5.355336 2.163569 1.084629 9 H 3.394131 3.522711 4.222409 2.158001 1.085222 10 C 4.240117 4.788950 4.914044 2.547073 1.509899 11 C 5.469401 6.007654 6.150459 3.519639 2.502000 12 H 3.992317 4.708488 4.457820 2.946320 2.205182 13 H 6.007654 6.408432 6.801149 3.768734 2.757288 14 H 6.150446 6.801139 6.708058 4.411434 3.484584 15 C 1.316436 2.093171 2.092183 1.509899 2.547065 16 H 2.070337 3.040553 2.413531 2.205185 2.946341 6 7 8 9 10 6 H 0.000000 7 H 1.754908 0.000000 8 H 2.492185 2.436559 0.000000 9 H 3.041453 2.492184 1.754909 0.000000 10 C 2.754924 3.465214 2.132221 2.138018 0.000000 11 C 3.394147 4.391121 2.624399 3.243819 1.316436 12 H 3.266129 3.927675 3.067746 2.500246 1.075679 13 H 3.522723 4.466929 2.437095 3.578956 2.093171 14 H 4.222400 5.355331 3.693918 4.141568 2.092184 15 C 2.138024 2.132222 3.465208 2.754910 3.080247 16 H 2.500239 3.067746 3.927692 3.266154 2.927028 11 12 13 14 15 11 C 0.000000 12 H 2.070337 0.000000 13 H 1.074781 3.040552 0.000000 14 H 1.073428 2.413533 1.824624 0.000000 15 C 4.240119 2.926993 4.788951 4.914029 0.000000 16 H 3.992345 2.509784 4.708509 4.457827 1.075680 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 -2.727583 -0.366226 0.197156 2 1 0 -3.166946 0.570761 0.487279 3 1 0 -3.337604 -1.239181 0.331582 4 6 0 -0.597618 0.747606 -0.497559 5 6 0 0.597615 0.747607 0.497551 6 1 0 -0.200417 0.742863 -1.507467 7 1 0 -1.162394 1.664019 -0.364762 8 1 0 1.162391 1.664020 0.364754 9 1 0 0.200412 0.742864 1.507458 10 6 0 1.510676 -0.438559 0.299744 11 6 0 2.727587 -0.366226 -0.197144 12 1 0 1.110276 -1.395380 0.584805 13 1 0 3.166951 0.570758 -0.487274 14 1 0 3.337591 -1.239188 -0.331610 15 6 0 -1.510673 -0.438562 -0.299736 16 1 0 -1.110296 -1.395380 -0.584842 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9369006 1.6563093 1.5526648 ********************************************************************** 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 -- -11.17196 -11.17195 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05162 -0.97617 -0.86651 Alpha occ. eigenvalues -- -0.77537 -0.73716 -0.65878 -0.64043 -0.61204 Alpha occ. eigenvalues -- -0.56499 -0.55840 -0.53462 -0.50903 -0.47432 Alpha occ. eigenvalues -- -0.45904 -0.37321 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18928 0.28324 0.29463 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33532 0.34622 0.36224 0.37545 Alpha virt. eigenvalues -- 0.38048 0.39774 0.45087 0.49782 0.52814 Alpha virt. eigenvalues -- 0.58397 0.61656 0.85085 0.89122 0.94309 Alpha virt. eigenvalues -- 0.94646 0.98749 1.01039 1.02238 1.03407 Alpha virt. eigenvalues -- 1.09214 1.09387 1.11377 1.11961 1.13217 Alpha virt. eigenvalues -- 1.19800 1.20943 1.28287 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37779 1.39428 1.41412 1.43197 Alpha virt. eigenvalues -- 1.43666 1.45671 1.63143 1.64853 1.67818 Alpha virt. eigenvalues -- 1.72745 1.76910 1.99123 2.09019 2.35746 Alpha virt. eigenvalues -- 2.49756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196577 0.399739 0.396483 -0.081036 0.000616 0.001476 2 H 0.399739 0.469876 -0.021689 -0.001878 0.000052 0.000056 3 H 0.396483 -0.021689 0.466163 0.002589 -0.000067 -0.000060 4 C -0.081036 -0.001878 0.002589 5.452906 0.249684 0.382228 5 C 0.000616 0.000052 -0.000067 0.249684 5.452908 -0.048026 6 H 0.001476 0.000056 -0.000060 0.382228 -0.048026 0.503027 7 H 0.001129 0.002310 0.000060 0.391613 -0.039392 -0.022049 8 H -0.000035 -0.000002 0.000001 -0.039392 0.391613 -0.000592 9 H 0.001359 0.000085 -0.000012 -0.048027 0.382228 0.003401 10 C 0.000114 0.000000 0.000002 -0.089704 0.269579 -0.000135 11 C 0.000000 0.000000 0.000000 0.000615 -0.081036 0.001359 12 H 0.000110 0.000000 -0.000002 -0.000600 -0.038316 0.000242 13 H 0.000000 0.000000 0.000000 0.000052 -0.001878 0.000085 14 H 0.000000 0.000000 0.000000 -0.000067 0.002589 -0.000012 15 C 0.541306 -0.054861 -0.051312 0.269579 -0.089706 -0.046026 16 H -0.041777 0.002279 -0.001997 -0.038316 -0.000600 -0.000701 7 8 9 10 11 12 1 C 0.001129 -0.000035 0.001359 0.000114 0.000000 0.000110 2 H 0.002310 -0.000002 0.000085 0.000000 0.000000 0.000000 3 H 0.000060 0.000001 -0.000012 0.000002 0.000000 -0.000002 4 C 0.391613 -0.039392 -0.048027 -0.089704 0.000615 -0.000600 5 C -0.039392 0.391613 0.382228 0.269579 -0.081036 -0.038316 6 H -0.022049 -0.000592 0.003401 -0.000135 0.001359 0.000242 7 H 0.496414 -0.002238 -0.000592 0.003776 -0.000035 -0.000032 8 H -0.002238 0.496415 -0.022049 -0.050745 0.001129 0.002159 9 H -0.000592 -0.022049 0.503028 -0.046027 0.001477 -0.000702 10 C 0.003776 -0.050745 -0.046027 5.292913 0.541307 0.398315 11 C -0.000035 0.001129 0.001477 0.541307 5.196576 -0.041777 12 H -0.000032 0.002159 -0.000702 0.398315 -0.041777 0.454052 13 H -0.000002 0.002310 0.000056 -0.054861 0.399739 0.002279 14 H 0.000001 0.000060 -0.000060 -0.051312 0.396483 -0.001997 15 C -0.050745 0.003776 -0.000135 0.000234 0.000114 0.001726 16 H 0.002159 -0.000032 0.000242 0.001726 0.000110 0.000276 13 14 15 16 1 C 0.000000 0.000000 0.541306 -0.041777 2 H 0.000000 0.000000 -0.054861 0.002279 3 H 0.000000 0.000000 -0.051312 -0.001997 4 C 0.000052 -0.000067 0.269579 -0.038316 5 C -0.001878 0.002589 -0.089706 -0.000600 6 H 0.000085 -0.000012 -0.046026 -0.000701 7 H -0.000002 0.000001 -0.050745 0.002159 8 H 0.002310 0.000060 0.003776 -0.000032 9 H 0.000056 -0.000060 -0.000135 0.000242 10 C -0.054861 -0.051312 0.000234 0.001726 11 C 0.399739 0.396483 0.000114 0.000110 12 H 0.002279 -0.001997 0.001726 0.000276 13 H 0.469876 -0.021689 0.000000 0.000000 14 H -0.021689 0.466163 0.000002 -0.000002 15 C 0.000000 0.000002 5.292916 0.398315 16 H 0.000000 -0.000002 0.398315 0.454051 Mulliken atomic charges: 1 1 C -0.416060 2 H 0.204033 3 H 0.209842 4 C -0.450247 5 C -0.450246 6 H 0.225727 7 H 0.217623 8 H 0.217622 9 H 0.225727 10 C -0.215183 11 C -0.416060 12 H 0.224265 13 H 0.204033 14 H 0.209842 15 C -0.215184 16 H 0.224265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002185 4 C -0.006897 5 C -0.006897 10 C 0.009083 11 C -0.002186 15 C 0.009081 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1280 Z= -0.0001 Tot= 0.1280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8380 YY= -36.5657 ZZ= -41.5253 XY= 0.0000 XZ= -2.1777 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1383 YY= 2.4106 ZZ= -2.5489 XY= 0.0000 XZ= -2.1777 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= -1.6812 ZZZ= -0.0002 XYY= -0.0001 XXY= -0.4863 XXZ= -0.0005 XZZ= 0.0000 YZZ= 1.2946 YYZ= -0.0002 XYZ= -0.7481 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3995 YYYY= -147.2987 ZZZZ= -92.3602 XXXY= 0.0005 XXXZ= -35.2006 YYYX= -0.0001 YYYZ= 0.0002 ZZZX= -2.2355 ZZZY= 0.0001 XXYY= -156.3745 XXZZ= -180.4280 YYZZ= -42.7012 XXYZ= 0.0006 YYXZ= -1.9379 ZZXY= 0.0000 N-N= 2.164658803150D+02 E-N=-9.711186158686D+02 KE= 2.312812805047D+02 1|1|UNPC-CHWS-265|FOpt|RHF|3-21G|C6H10|JL5810|11-Mar-2013|0||# opt hf/ 3-21g||1-5 hexadiene HF gauche 4 3-21G optimisation||0,1|C,-1.46231393 38,-2.2006057699,-2.4898073858|H,-0.848557978,-1.7329185454,-1.7416580 029|H,-1.3819928417,-3.2679082167,-2.5714218364|C,-2.4169551168,-0.001 7430905,-3.2065094351|C,-1.8109203699,0.6972707697,-4.4566799856|H,-3. 4670138015,0.2646753504,-3.1424545195|H,-1.9210731641,0.3777759622,-2. 3196686684|H,-1.8671049345,1.7714704632,-4.3175482131|H,-0.7631371279, 0.4233266311,-4.5260430827|C,-2.5259943685,0.3175152216,-5.7311410173| C,-3.2999653974,1.1292492801,-6.4203868646|H,-2.3817865279,-0.69303748 11,-6.070366168|H,-3.4641597026,2.1479149458,-6.1195299594|H,-3.799167 1184,0.8117556113,-7.3160669152|C,-2.2709943827,-1.5036174537,-3.26003 29129|H,-2.8743242543,-2.010894048,-3.9919829128||Version=EM64W-G09Rev C.01|State=1-A|HF=-231.6915303|RMSD=5.017e-009|RMSF=1.438e-005|Dipole= 0.0120599,0.0399481,0.0282254|Quadrupole=-0.7240164,1.219716,-0.495699 6,-0.5568149,1.8674452,1.0498561|PG=C01 [X(C6H10)]||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 16:15:46 2013.