Entering Link 1 = C:\G09W\l1.exe PID= 2544. 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 22-Oct-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Anti\MS_15_hexadiene_anti2_react.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- MS_15_hexadiene_anti2l_react ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.2329 -1.34212 -0.90695 H 0.77414 -0.96135 -1.20512 H -1.00302 -0.79712 -1.50518 C -0.4529 -1.00653 0.57985 H 0.54742 -0.8733 1.05903 H -0.95784 -1.87803 1.0631 C -1.30344 0.26843 0.73038 H -0.82628 1.22484 0.78043 C -0.33327 -2.86058 -1.14323 H -1.27901 -3.30213 -1.37882 C -2.65418 0.18322 0.79967 H -3.13701 -0.77036 0.75017 H -3.23985 1.07259 0.90424 C 0.77211 -3.63949 -1.05378 H 1.72102 -3.20332 -0.82091 H 0.69568 -4.69427 -1.21658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1171 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.1171 estimate D2E/DX2 ! ! R6 R(4,6) 1.1171 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.193 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.191 estimate D2E/DX2 ! ! A3 A(2,1,9) 110.7248 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.1922 estimate D2E/DX2 ! ! A5 A(3,1,9) 110.7282 estimate D2E/DX2 ! ! A6 A(4,1,9) 110.7128 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.191 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.1922 estimate D2E/DX2 ! ! A9 A(1,4,7) 110.7128 estimate D2E/DX2 ! ! A10 A(5,4,6) 108.193 estimate D2E/DX2 ! ! A11 A(5,4,7) 110.7248 estimate D2E/DX2 ! ! A12 A(6,4,7) 110.7282 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(4,7,11) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.8865 estimate D2E/DX2 ! ! A16 A(1,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(1,9,14) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.8865 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(7,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(9,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -22.9991 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -139.9951 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 98.5004 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -139.9951 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 103.009 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -18.4955 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 98.5004 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -18.4955 estimate D2E/DX2 ! ! D9 D(9,1,4,7) -140.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -150.0055 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 29.9945 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -29.9983 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 150.0017 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 90.0 estimate D2E/DX2 ! ! D15 D(4,1,9,14) -90.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -90.0 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 90.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 29.9945 estimate D2E/DX2 ! ! D19 D(5,4,7,11) -150.0055 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 150.0017 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -29.9983 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,7,11,13) -180.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,14,15) -0.1529 estimate D2E/DX2 ! ! D27 D(1,9,14,16) 179.8471 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 179.8471 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -0.1529 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232896 -1.342123 -0.906949 2 1 0 0.774142 -0.961351 -1.205116 3 1 0 -1.003023 -0.797121 -1.505180 4 6 0 -0.452902 -1.006529 0.579851 5 1 0 0.547422 -0.873295 1.059034 6 1 0 -0.957843 -1.878025 1.063101 7 6 0 -1.303442 0.268431 0.730378 8 1 0 -0.826283 1.224839 0.780428 9 6 0 -0.333272 -2.860576 -1.143227 10 1 0 -1.279013 -3.302128 -1.378825 11 6 0 -2.654184 0.183224 0.799670 12 1 0 -3.137014 -0.770361 0.750167 13 1 0 -3.239846 1.072587 0.904241 14 6 0 0.772106 -3.639489 -1.053780 15 1 0 1.721017 -3.203324 -0.820912 16 1 0 0.695685 -4.694266 -1.216585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117146 0.000000 3 H 1.117140 1.809785 0.000000 4 C 1.540000 2.166514 2.166526 0.000000 5 H 2.166514 2.277176 2.997478 1.117146 0.000000 6 H 2.166526 2.997478 2.786837 1.117140 1.809785 7 C 2.533929 3.094326 2.494669 1.540000 2.199375 8 H 3.128680 3.359043 3.056724 2.271265 2.523262 9 C 1.540000 2.199375 2.199413 2.533929 3.094326 10 H 2.271265 3.118470 2.523330 3.128680 3.895926 11 C 3.331947 4.133115 2.999958 2.511867 3.381388 12 H 3.392175 4.376842 3.105032 2.699859 3.698792 13 H 4.260632 4.969747 3.782129 3.492135 4.260729 14 C 2.511867 2.682411 3.381404 3.331947 3.488021 15 H 2.699861 2.463865 3.698436 3.393224 3.215674 16 H 3.492134 3.733757 4.261060 4.259793 4.449746 6 7 8 9 10 6 H 0.000000 7 C 2.199413 0.000000 8 H 3.118489 1.070000 0.000000 9 C 2.494669 3.773898 4.542479 0.000000 10 H 2.845034 4.147074 5.035946 1.070000 0.000000 11 C 2.682484 1.355200 2.103938 4.292575 4.334122 12 H 2.464474 2.107479 3.053066 3.976796 3.794024 13 H 3.733481 2.103938 2.421527 5.301892 5.309932 14 C 3.252178 4.771054 5.438828 1.355200 2.103938 15 H 3.533018 4.858697 5.353658 2.107479 3.053065 16 H 3.982754 5.693464 6.429638 2.103938 2.421529 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 5.457827 5.173716 6.491014 0.000000 15 H 5.765187 5.655799 6.772719 1.070000 0.000000 16 H 6.251145 5.827068 7.296773 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494542 -0.227610 0.687371 2 1 0 0.856598 -1.181004 1.143409 3 1 0 -0.077768 0.335355 1.464246 4 6 0 -0.470555 -0.579563 -0.459937 5 1 0 -0.238784 -1.616522 -0.804922 6 1 0 -0.275441 0.121737 -1.307352 7 6 0 -1.934025 -0.475223 0.008002 8 1 0 -2.421882 -1.330147 0.427525 9 6 0 1.676709 0.610909 0.166825 10 1 0 1.607041 1.678522 0.151038 11 6 0 -2.606109 0.695678 -0.109732 12 1 0 -2.123563 1.554004 -0.528452 13 1 0 -3.622789 0.762067 0.217154 14 6 0 2.804950 0.001270 -0.271329 15 1 0 2.881422 -1.065879 -0.255686 16 1 0 3.622088 0.589096 -0.634162 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6712850 1.5536470 1.4868863 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 213.4964570787 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) = -231.674518545 A.U. after 11 cycles Convg = 0.9371D-08 -V/T = 2.0035 ********************************************************************** 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 -- -11.17915 -11.17873 -11.17456 -11.17350 -11.16103 Alpha occ. eigenvalues -- -11.16079 -1.08968 -1.03995 -0.96451 -0.85356 Alpha occ. eigenvalues -- -0.75912 -0.75123 -0.65619 -0.63348 -0.59987 Alpha occ. eigenvalues -- -0.56881 -0.54653 -0.51841 -0.51378 -0.46597 Alpha occ. eigenvalues -- -0.46087 -0.36283 -0.34309 Alpha virt. eigenvalues -- 0.17060 0.18523 0.26494 0.28602 0.30151 Alpha virt. eigenvalues -- 0.31711 0.34346 0.34424 0.35032 0.37108 Alpha virt. eigenvalues -- 0.39108 0.40430 0.44379 0.51253 0.51709 Alpha virt. eigenvalues -- 0.56300 0.56780 0.86438 0.90885 0.94492 Alpha virt. eigenvalues -- 0.95657 0.98160 1.00865 1.02861 1.05716 Alpha virt. eigenvalues -- 1.07015 1.08903 1.09976 1.10473 1.12321 Alpha virt. eigenvalues -- 1.16674 1.19072 1.28158 1.28866 1.31999 Alpha virt. eigenvalues -- 1.33967 1.34924 1.36173 1.38352 1.40534 Alpha virt. eigenvalues -- 1.41864 1.44357 1.63676 1.64666 1.67629 Alpha virt. eigenvalues -- 1.76463 1.78508 1.98633 2.12100 2.23537 Alpha virt. eigenvalues -- 2.52913 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.495210 0.388559 0.384769 0.192605 -0.045874 -0.048277 2 H 0.388559 0.501788 -0.019534 -0.046924 -0.004643 0.002784 3 H 0.384769 -0.019534 0.492178 -0.050029 0.002904 0.001993 4 C 0.192605 -0.046924 -0.050029 5.494152 0.384769 0.393087 5 H -0.045874 -0.004643 0.002904 0.384769 0.506725 -0.019543 6 H -0.048277 0.002784 0.001993 0.393087 -0.019543 0.485221 7 C -0.089667 0.003357 -0.002886 0.269084 -0.038859 -0.042188 8 H 0.001477 0.000052 0.000458 -0.030579 -0.001140 0.001385 9 C 0.280203 -0.041145 -0.037870 -0.084916 0.002071 -0.004281 10 H -0.031013 0.001465 -0.001226 0.001101 -0.000026 0.000681 11 C -0.001880 0.000084 0.002661 -0.088101 0.002303 -0.000379 12 H 0.000261 0.000000 0.000348 -0.001776 0.000042 0.001554 13 H -0.000083 0.000001 -0.000040 0.002529 -0.000049 0.000062 14 C -0.090270 -0.000628 0.002275 0.000674 0.000722 0.001184 15 H -0.001918 0.001554 0.000035 0.000230 0.000062 0.000095 16 H 0.002538 0.000060 -0.000044 -0.000082 0.000002 -0.000017 7 8 9 10 11 12 1 C -0.089667 0.001477 0.280203 -0.031013 -0.001880 0.000261 2 H 0.003357 0.000052 -0.041145 0.001465 0.000084 0.000000 3 H -0.002886 0.000458 -0.037870 -0.001226 0.002661 0.000348 4 C 0.269084 -0.030579 -0.084916 0.001101 -0.088101 -0.001776 5 H -0.038859 -0.001140 0.002071 -0.000026 0.002303 0.000042 6 H -0.042188 0.001385 -0.004281 0.000681 -0.000379 0.001554 7 C 5.299557 0.399082 0.005315 -0.000025 0.529152 -0.053573 8 H 0.399082 0.442802 -0.000033 0.000000 -0.039575 0.001970 9 C 0.005315 -0.000033 5.284742 0.399857 -0.000018 0.000008 10 H -0.000025 0.000000 0.399857 0.441815 0.000014 0.000030 11 C 0.529152 -0.039575 -0.000018 0.000014 5.220657 0.399654 12 H -0.053573 0.001970 0.000008 0.000030 0.399654 0.462639 13 H -0.050796 -0.001313 0.000002 0.000000 0.394230 -0.018955 14 C 0.000011 0.000000 0.526641 -0.039951 -0.000001 0.000001 15 H -0.000001 0.000000 -0.053301 0.001959 0.000000 0.000000 16 H 0.000001 0.000000 -0.050650 -0.001267 0.000000 0.000000 13 14 15 16 1 C -0.000083 -0.090270 -0.001918 0.002538 2 H 0.000001 -0.000628 0.001554 0.000060 3 H -0.000040 0.002275 0.000035 -0.000044 4 C 0.002529 0.000674 0.000230 -0.000082 5 H -0.000049 0.000722 0.000062 0.000002 6 H 0.000062 0.001184 0.000095 -0.000017 7 C -0.050796 0.000011 -0.000001 0.000001 8 H -0.001313 0.000000 0.000000 0.000000 9 C 0.000002 0.526641 -0.053301 -0.050650 10 H 0.000000 -0.039951 0.001959 -0.001267 11 C 0.394230 -0.000001 0.000000 0.000000 12 H -0.018955 0.000001 0.000000 0.000000 13 H 0.463350 0.000000 0.000000 0.000000 14 C 0.000000 5.224250 0.399866 0.393699 15 H 0.000000 0.399866 0.462313 -0.018926 16 H 0.000000 0.393699 -0.018926 0.464000 Mulliken atomic charges: 1 1 C -0.436640 2 H 0.213169 3 H 0.224007 4 C -0.435824 5 H 0.210533 6 H 0.226641 7 C -0.227564 8 H 0.225412 9 C -0.226623 10 H 0.226585 11 C -0.418802 12 H 0.207797 13 H 0.211061 14 C -0.418473 15 H 0.208033 16 H 0.210687 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000536 4 C 0.001351 7 C -0.002152 9 C -0.000038 11 C 0.000056 14 C 0.000247 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 844.6164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0396 Y= -0.1139 Z= 0.0726 Tot= 0.1407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3447 YY= -36.1132 ZZ= -42.0144 XY= 0.0068 XZ= -2.2032 YZ= -1.0271 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1872 YY= 3.0442 ZZ= -2.8570 XY= 0.0068 XZ= -2.2032 YZ= -1.0271 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2420 YYY= 0.0566 ZZZ= 0.6091 XYY= 1.0980 XXY= 0.4082 XXZ= -0.2925 XZZ= -0.1446 YZZ= -0.1077 YYZ= -0.3225 XYZ= 0.9320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -901.0186 YYYY= -129.8665 ZZZZ= -100.6244 XXXY= -1.0547 XXXZ= -38.8843 YYYX= 1.4952 YYYZ= -2.3906 ZZZX= -2.1253 ZZZY= -1.3338 XXYY= -167.4716 XXZZ= -190.8799 YYZZ= -39.6713 XXYZ= -6.9191 YYXZ= -0.9474 ZZXY= -0.4146 N-N= 2.134964570787D+02 E-N=-9.649022213683D+02 KE= 2.308715714996D+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 -0.000988951 0.003872900 -0.025207612 2 1 -0.020891134 -0.010025502 0.000287418 3 1 0.016816667 -0.013717584 0.008904627 4 6 0.002492305 0.002881239 0.022081224 5 1 -0.021431691 -0.004034765 -0.005049893 6 1 0.008532469 0.021802413 -0.005636086 7 6 -0.044637740 -0.025018704 0.009591191 8 1 0.004112867 0.001138885 -0.001170132 9 6 0.056286099 -0.007975025 0.000964818 10 1 -0.004399631 0.002546763 0.001006174 11 6 0.053367901 0.010297157 -0.002036506 12 1 -0.004690672 -0.000194379 0.001598559 13 1 -0.005532872 -0.001015813 -0.001119264 14 6 -0.047739257 0.025076847 -0.004977277 15 1 0.003878559 -0.002818204 -0.001017029 16 1 0.004825082 -0.002816228 0.001779791 ------------------------------------------------------------------- Cartesian Forces: Max 0.056286099 RMS 0.017864195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043653406 RMS 0.010605516 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 0.04186 Eigenvalues --- 0.04186 0.05436 0.05436 0.08791 0.08791 Eigenvalues --- 0.12530 0.12530 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21961 0.21961 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.31855 0.31855 0.31856 0.31856 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.18726508D-02 EMin= 2.36824010D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07443448 RMS(Int)= 0.00179320 Iteration 2 RMS(Cart)= 0.00277231 RMS(Int)= 0.00043328 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00043327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11110 -0.02233 0.00000 -0.06558 -0.06558 2.04552 R2 2.11109 -0.02305 0.00000 -0.06772 -0.06772 2.04337 R3 2.91018 0.02002 0.00000 0.06519 0.06519 2.97537 R4 2.91018 -0.01431 0.00000 -0.04661 -0.04661 2.86357 R5 2.11110 -0.02184 0.00000 -0.06415 -0.06415 2.04695 R6 2.11109 -0.02330 0.00000 -0.06845 -0.06845 2.04264 R7 2.91018 -0.01302 0.00000 -0.04241 -0.04241 2.86777 R8 2.02201 0.00280 0.00000 0.00710 0.00710 2.02910 R9 2.56096 -0.04365 0.00000 -0.07779 -0.07779 2.48317 R10 2.02201 0.00262 0.00000 0.00664 0.00664 2.02864 R11 2.56096 -0.04329 0.00000 -0.07715 -0.07715 2.48381 R12 2.02201 0.00222 0.00000 0.00562 0.00562 2.02763 R13 2.02201 0.00207 0.00000 0.00526 0.00526 2.02727 R14 2.02201 0.00207 0.00000 0.00525 0.00525 2.02726 R15 2.02201 0.00216 0.00000 0.00548 0.00548 2.02749 A1 1.88832 -0.00087 0.00000 -0.01763 -0.01892 1.86940 A2 1.88829 0.00421 0.00000 0.04039 0.04067 1.92896 A3 1.93251 -0.00600 0.00000 -0.04405 -0.04478 1.88773 A4 1.88831 0.00050 0.00000 0.01664 0.01669 1.90500 A5 1.93257 -0.00242 0.00000 -0.01811 -0.01872 1.91385 A6 1.93230 0.00475 0.00000 0.02446 0.02452 1.95682 A7 1.88829 -0.00061 0.00000 0.00946 0.00987 1.89816 A8 1.88831 0.00239 0.00000 0.03450 0.03476 1.92307 A9 1.93230 0.00897 0.00000 0.04400 0.04384 1.97614 A10 1.88832 -0.00064 0.00000 -0.02380 -0.02493 1.86339 A11 1.93251 -0.00424 0.00000 -0.02887 -0.02960 1.90292 A12 1.93257 -0.00583 0.00000 -0.03442 -0.03583 1.89674 A13 2.09241 -0.00922 0.00000 -0.04265 -0.04272 2.04970 A14 2.09836 0.01183 0.00000 0.04892 0.04885 2.14721 A15 2.09241 -0.00261 0.00000 -0.00627 -0.00635 2.08607 A16 2.09241 -0.01076 0.00000 -0.05036 -0.05047 2.04194 A17 2.09836 0.01294 0.00000 0.05351 0.05339 2.15175 A18 2.09241 -0.00218 0.00000 -0.00314 -0.00327 2.08915 A19 2.09836 0.00221 0.00000 0.01216 0.01216 2.11052 A20 2.09241 0.00413 0.00000 0.02269 0.02269 2.11511 A21 2.09241 -0.00634 0.00000 -0.03485 -0.03485 2.05756 A22 2.09836 0.00216 0.00000 0.01188 0.01188 2.11023 A23 2.09241 0.00428 0.00000 0.02352 0.02352 2.11594 A24 2.09241 -0.00644 0.00000 -0.03540 -0.03540 2.05701 D1 -0.40141 -0.00001 0.00000 -0.04238 -0.04265 -0.44406 D2 -2.44337 -0.00021 0.00000 -0.03784 -0.03755 -2.48092 D3 1.71916 -0.00010 0.00000 -0.04475 -0.04509 1.67407 D4 -2.44337 -0.00151 0.00000 -0.05214 -0.05228 -2.49566 D5 1.79785 -0.00171 0.00000 -0.04759 -0.04718 1.75066 D6 -0.32281 -0.00160 0.00000 -0.05451 -0.05472 -0.37753 D7 1.71916 -0.00178 0.00000 -0.05561 -0.05569 1.66347 D8 -0.32281 -0.00198 0.00000 -0.05107 -0.05059 -0.37340 D9 -2.44346 -0.00186 0.00000 -0.05799 -0.05813 -2.50159 D10 -2.61809 0.00245 0.00000 -0.01189 -0.01248 -2.63057 D11 0.52350 0.00342 0.00000 0.01680 0.01590 0.53941 D12 -0.52357 -0.00417 0.00000 -0.07474 -0.07401 -0.59758 D13 2.61802 -0.00319 0.00000 -0.04605 -0.04562 2.57240 D14 1.57080 -0.00201 0.00000 -0.04971 -0.04939 1.52140 D15 -1.57080 -0.00103 0.00000 -0.02102 -0.02101 -1.59180 D16 -1.57080 0.00204 0.00000 0.05132 0.05109 -1.51971 D17 1.57080 0.00128 0.00000 0.02897 0.02892 1.59971 D18 0.52350 0.00437 0.00000 0.07311 0.07224 0.59574 D19 -2.61809 0.00361 0.00000 0.05075 0.05007 -2.56802 D20 2.61802 -0.00302 0.00000 0.00178 0.00260 2.62063 D21 -0.52357 -0.00378 0.00000 -0.02058 -0.01957 -0.54314 D22 0.00000 0.00155 0.00000 0.03528 0.03541 0.03541 D23 -3.14159 0.00156 0.00000 0.03536 0.03549 -3.10611 D24 3.14159 0.00079 0.00000 0.01293 0.01279 -3.12880 D25 0.00000 0.00080 0.00000 0.01300 0.01287 0.01287 D26 -0.00267 -0.00161 0.00000 -0.03741 -0.03763 -0.04029 D27 3.13892 -0.00160 0.00000 -0.03728 -0.03749 3.10143 D28 3.13892 -0.00064 0.00000 -0.00872 -0.00850 3.13042 D29 -0.00267 -0.00063 0.00000 -0.00859 -0.00837 -0.01104 Item Value Threshold Converged? Maximum Force 0.043653 0.000450 NO RMS Force 0.010606 0.000300 NO Maximum Displacement 0.211771 0.001800 NO RMS Displacement 0.073383 0.001200 NO Predicted change in Energy=-1.214463D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235722 -1.377433 -0.922594 2 1 0 0.730822 -1.000970 -1.232024 3 1 0 -0.978179 -0.897829 -1.545456 4 6 0 -0.512960 -1.014217 0.584142 5 1 0 0.435357 -0.888302 1.092239 6 1 0 -1.024509 -1.829404 1.076249 7 6 0 -1.336562 0.249116 0.753402 8 1 0 -0.808706 1.183716 0.782388 9 6 0 -0.258660 -2.873505 -1.162361 10 1 0 -1.212003 -3.318106 -1.376592 11 6 0 -2.647773 0.243084 0.839297 12 1 0 -3.197092 -0.678493 0.824441 13 1 0 -3.202993 1.156885 0.926290 14 6 0 0.811964 -3.632387 -1.088579 15 1 0 1.775805 -3.207277 -0.885732 16 1 0 0.751864 -4.694384 -1.228813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082441 0.000000 3 H 1.081305 1.740564 0.000000 4 C 1.574496 2.201279 2.182925 0.000000 5 H 2.179254 2.345675 2.992592 1.083200 0.000000 6 H 2.195867 3.015894 2.782681 1.080917 1.736991 7 C 2.581951 3.127093 2.593967 1.517557 2.132657 8 H 3.129658 3.346768 3.127364 2.226585 2.436588 9 C 1.515336 2.119036 2.137232 2.563570 3.083166 10 H 2.219336 3.027307 2.437402 3.105003 3.835736 11 C 3.398283 4.153667 3.126703 2.490650 3.293889 12 H 3.508612 4.445396 3.253935 2.715699 3.648345 13 H 4.318082 4.978911 3.909114 3.473763 4.177070 14 C 2.491990 2.636572 3.300175 3.377608 3.525309 15 H 2.719545 2.465704 3.654204 3.494064 3.329687 16 H 3.474372 3.693475 4.184154 4.293042 4.469197 6 7 8 9 10 6 H 0.000000 7 C 2.126465 0.000000 8 H 3.035098 1.073755 0.000000 9 C 2.586125 3.818740 4.532730 0.000000 10 H 2.875381 4.156616 5.009017 1.073512 0.000000 11 C 2.643169 1.314035 2.066445 4.407677 4.433246 12 H 2.471462 2.080162 3.028857 4.171312 3.968965 13 H 3.699487 2.082666 2.398757 5.410693 5.412286 14 C 3.363014 4.803657 5.414974 1.314376 2.068374 15 H 3.686415 4.931555 5.361263 2.080138 3.029889 16 H 4.083739 5.720917 6.405652 2.083550 2.402656 11 12 13 14 15 11 C 0.000000 12 H 1.072975 0.000000 13 H 1.072785 1.838210 0.000000 14 C 5.541278 5.334573 6.566331 0.000000 15 H 5.869306 5.835164 6.864237 1.072778 0.000000 16 H 6.341388 5.994789 7.383949 1.072901 1.837837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532650 -0.191427 0.680767 2 1 0 0.891623 -1.097411 1.151947 3 1 0 0.039589 0.391499 1.446474 4 6 0 -0.502688 -0.532994 -0.455212 5 1 0 -0.303165 -1.533599 -0.818945 6 1 0 -0.370218 0.135831 -1.293965 7 6 0 -1.946005 -0.453093 0.006771 8 1 0 -2.372577 -1.332415 0.451495 9 6 0 1.729849 0.571641 0.150969 10 1 0 1.643572 1.640552 0.101843 11 6 0 -2.670556 0.638575 -0.093117 12 1 0 -2.270816 1.526338 -0.544069 13 1 0 -3.678552 0.671691 0.272554 14 6 0 2.829465 -0.012934 -0.269388 15 1 0 2.940444 -1.078804 -0.219798 16 1 0 3.643812 0.557712 -0.672274 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5244138 1.5043195 1.4541301 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 214.2949627147 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) = -231.685326678 A.U. after 11 cycles Convg = 0.4911D-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 -0.001768543 -0.000687827 -0.000779574 2 1 0.000677779 0.003462263 0.002604993 3 1 -0.001984380 0.000206668 0.000582876 4 6 0.001450199 0.003654235 0.000235642 5 1 0.001359648 -0.002331855 -0.000233326 6 1 -0.001538490 -0.002647700 -0.002588134 7 6 0.002925283 -0.003494970 -0.003330453 8 1 0.002042321 0.000708703 -0.001522440 9 6 0.001308468 0.003202778 0.003350643 10 1 -0.002392699 0.000325439 0.001272005 11 6 0.000298720 0.002283907 0.000822030 12 1 -0.003196495 0.000400269 0.000072573 13 1 -0.002479654 -0.001205831 0.000667977 14 6 -0.001840535 -0.001407578 -0.001256639 15 1 0.002431799 -0.002120240 0.000222546 16 1 0.002706578 -0.000348261 -0.000120719 ------------------------------------------------------------------- Cartesian Forces: Max 0.003654235 RMS 0.001965705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006382396 RMS 0.002103592 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= -1.08D-02 DEPred=-1.21D-02 R= 8.90D-01 SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D-01 1.0100D+00 Trust test= 8.90D-01 RLast= 3.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.01240 0.01253 Eigenvalues --- 0.02681 0.02681 0.02681 0.02713 0.03859 Eigenvalues --- 0.03981 0.05260 0.05292 0.09258 0.09938 Eigenvalues --- 0.12765 0.12895 0.15108 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16015 0.20920 0.21948 Eigenvalues --- 0.22001 0.22353 0.28241 0.28519 0.29306 Eigenvalues --- 0.31850 0.31855 0.31855 0.33436 0.37166 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37250 Eigenvalues --- 0.53926 0.57716 RFO step: Lambda=-3.80369471D-03 EMin= 2.35988973D-03 Quartic linear search produced a step of -0.03210. Iteration 1 RMS(Cart)= 0.14332149 RMS(Int)= 0.00508107 Iteration 2 RMS(Cart)= 0.00845403 RMS(Int)= 0.00007258 Iteration 3 RMS(Cart)= 0.00002360 RMS(Int)= 0.00007147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04552 0.00106 0.00211 -0.00304 -0.00094 2.04458 R2 2.04337 0.00112 0.00217 -0.00308 -0.00091 2.04246 R3 2.97537 -0.00638 -0.00209 -0.01479 -0.01689 2.95848 R4 2.86357 -0.00024 0.00150 -0.00519 -0.00370 2.85987 R5 2.04695 0.00081 0.00206 -0.00366 -0.00160 2.04535 R6 2.04264 0.00155 0.00220 -0.00189 0.00030 2.04294 R7 2.86777 -0.00123 0.00136 -0.00806 -0.00670 2.86107 R8 2.02910 0.00158 -0.00023 0.00465 0.00442 2.03353 R9 2.48317 0.00546 0.00250 0.00234 0.00483 2.48800 R10 2.02864 0.00174 -0.00021 0.00500 0.00479 2.03343 R11 2.48381 0.00486 0.00248 0.00134 0.00382 2.48763 R12 2.02763 0.00129 -0.00018 0.00379 0.00361 2.03123 R13 2.02727 0.00031 -0.00017 0.00128 0.00111 2.02838 R14 2.02726 0.00139 -0.00017 0.00399 0.00382 2.03108 R15 2.02749 0.00021 -0.00018 0.00104 0.00086 2.02835 A1 1.86940 0.00039 0.00061 0.00871 0.00908 1.87848 A2 1.92896 -0.00149 -0.00131 -0.01288 -0.01411 1.91485 A3 1.88773 0.00313 0.00144 0.02006 0.02138 1.90911 A4 1.90500 -0.00040 -0.00054 -0.01047 -0.01099 1.89401 A5 1.91385 0.00177 0.00060 0.00949 0.00991 1.92376 A6 1.95682 -0.00320 -0.00079 -0.01355 -0.01433 1.94249 A7 1.89816 -0.00031 -0.00032 -0.00933 -0.00963 1.88853 A8 1.92307 -0.00136 -0.00112 -0.01345 -0.01450 1.90856 A9 1.97614 -0.00342 -0.00141 -0.01218 -0.01356 1.96258 A10 1.86339 0.00019 0.00080 0.00556 0.00611 1.86950 A11 1.90292 0.00202 0.00095 0.01130 0.01211 1.91503 A12 1.89674 0.00311 0.00115 0.01933 0.02037 1.91711 A13 2.04970 -0.00361 0.00137 -0.02193 -0.02056 2.02914 A14 2.14721 0.00400 -0.00157 0.02167 0.02010 2.16731 A15 2.08607 -0.00039 0.00020 0.00033 0.00053 2.08660 A16 2.04194 -0.00337 0.00162 -0.02144 -0.01981 2.02213 A17 2.15175 0.00386 -0.00171 0.02151 0.01980 2.17154 A18 2.08915 -0.00049 0.00010 -0.00009 0.00002 2.08917 A19 2.11052 0.00212 -0.00039 0.01346 0.01306 2.12357 A20 2.11511 0.00174 -0.00073 0.01230 0.01156 2.12667 A21 2.05756 -0.00386 0.00112 -0.02577 -0.02466 2.03290 A22 2.11023 0.00214 -0.00038 0.01353 0.01314 2.12337 A23 2.11594 0.00165 -0.00076 0.01185 0.01108 2.12701 A24 2.05701 -0.00378 0.00114 -0.02538 -0.02426 2.03275 D1 -0.44406 -0.00169 0.00137 -0.16403 -0.16268 -0.60674 D2 -2.48092 -0.00097 0.00121 -0.15770 -0.15651 -2.63743 D3 1.67407 -0.00159 0.00145 -0.16430 -0.16287 1.51120 D4 -2.49566 -0.00104 0.00168 -0.16077 -0.15907 -2.65473 D5 1.75066 -0.00032 0.00151 -0.15444 -0.15290 1.59777 D6 -0.37753 -0.00095 0.00176 -0.16104 -0.15926 -0.53679 D7 1.66347 -0.00090 0.00179 -0.15659 -0.15482 1.50864 D8 -0.37340 -0.00018 0.00162 -0.15027 -0.14865 -0.52204 D9 -2.50159 -0.00081 0.00187 -0.15687 -0.15501 -2.65660 D10 -2.63057 -0.00243 0.00040 -0.14639 -0.14614 -2.77671 D11 0.53941 -0.00251 -0.00051 -0.14562 -0.14627 0.39314 D12 -0.59758 0.00077 0.00238 -0.11955 -0.11706 -0.71464 D13 2.57240 0.00068 0.00146 -0.11878 -0.11718 2.45522 D14 1.52140 -0.00064 0.00159 -0.13527 -0.13367 1.38773 D15 -1.59180 -0.00073 0.00067 -0.13450 -0.13380 -1.72560 D16 -1.51971 0.00047 -0.00164 0.11966 0.11802 -1.40169 D17 1.59971 0.00061 -0.00093 0.12371 0.12275 1.72246 D18 0.59574 -0.00076 -0.00232 0.10773 0.10531 0.70105 D19 -2.56802 -0.00061 -0.00161 0.11178 0.11004 -2.45798 D20 2.62063 0.00227 -0.00008 0.13109 0.13116 2.75178 D21 -0.54314 0.00242 0.00063 0.13515 0.13589 -0.40725 D22 0.03541 -0.00019 -0.00114 -0.00309 -0.00425 0.03116 D23 -3.10611 -0.00055 -0.00114 -0.01411 -0.01527 -3.12137 D24 -3.12880 -0.00008 -0.00041 0.00077 0.00038 -3.12841 D25 0.01287 -0.00044 -0.00041 -0.01024 -0.01063 0.00224 D26 -0.04029 0.00011 0.00121 -0.00080 0.00042 -0.03988 D27 3.10143 0.00045 0.00120 0.00966 0.01087 3.11230 D28 3.13042 0.00007 0.00027 0.00031 0.00058 3.13099 D29 -0.01104 0.00040 0.00027 0.01077 0.01103 -0.00002 Item Value Threshold Converged? Maximum Force 0.006382 0.000450 NO RMS Force 0.002104 0.000300 NO Maximum Displacement 0.368591 0.001800 NO RMS Displacement 0.141871 0.001200 NO Predicted change in Energy=-2.683781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275023 -1.419564 -0.899919 2 1 0 0.671257 -0.969080 -1.168668 3 1 0 -1.035628 -0.986171 -1.533819 4 6 0 -0.616981 -1.080811 0.589809 5 1 0 0.307996 -1.053080 1.151182 6 1 0 -1.219559 -1.874739 1.008509 7 6 0 -1.339960 0.241954 0.730605 8 1 0 -0.726016 1.125325 0.703972 9 6 0 -0.200022 -2.914932 -1.120302 10 1 0 -1.143311 -3.421329 -1.228220 11 6 0 -2.644654 0.361566 0.860551 12 1 0 -3.288731 -0.497927 0.903080 13 1 0 -3.120442 1.320480 0.939504 14 6 0 0.919332 -3.606896 -1.153965 15 1 0 1.879006 -3.132332 -1.059035 16 1 0 0.923391 -4.671972 -1.286988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081946 0.000000 3 H 1.080823 1.745590 0.000000 4 C 1.565560 2.182724 2.166568 0.000000 5 H 2.163617 2.349621 3.003170 1.082355 0.000000 6 H 2.177483 3.022499 2.699410 1.081078 1.740375 7 C 2.559950 3.019742 2.593940 1.514011 2.137699 8 H 3.041763 3.137784 3.092246 2.211778 2.452473 9 C 1.513380 2.132558 2.142277 2.542112 2.980640 10 H 2.206529 3.051184 2.456620 3.010029 3.657383 11 C 3.447728 4.108968 3.184079 2.503040 3.286918 12 H 3.630793 4.493955 3.354598 2.752479 3.647766 13 H 4.357491 4.905452 3.972960 3.486518 4.175259 14 C 2.505084 2.649496 3.291559 3.432508 3.494197 15 H 2.756580 2.479987 3.650551 3.627310 3.417078 16 H 3.487718 3.713351 4.181365 4.334922 4.406786 6 7 8 9 10 6 H 0.000000 7 C 2.138250 0.000000 8 H 3.055604 1.076096 0.000000 9 C 2.579397 3.832915 4.464115 0.000000 10 H 2.720425 4.158763 4.957778 1.076047 0.000000 11 C 2.655908 1.316593 2.070994 4.542624 4.574635 12 H 2.487609 2.091621 3.040083 4.413174 4.206132 13 H 3.718541 2.092122 2.413885 5.541693 5.576095 14 C 3.500217 4.844549 5.343503 1.316398 2.072304 15 H 3.931588 4.995034 5.293579 2.091262 3.040813 16 H 4.205479 5.774089 6.347686 2.092136 2.416364 11 12 13 14 15 11 C 0.000000 12 H 1.074883 0.000000 13 H 1.073371 1.826542 0.000000 14 C 5.701663 5.621825 6.706820 0.000000 15 H 6.029563 6.123356 6.986858 1.074801 0.000000 16 H 6.532945 6.321473 7.564346 1.073358 1.826377 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533149 -0.176273 0.631117 2 1 0 0.821151 -1.133541 1.045000 3 1 0 0.061391 0.392710 1.419712 4 6 0 -0.507464 -0.389718 -0.518903 5 1 0 -0.257328 -1.307506 -1.035225 6 1 0 -0.417943 0.413688 -1.236717 7 6 0 -1.929732 -0.463789 -0.005196 8 1 0 -2.238642 -1.408780 0.406566 9 6 0 1.765383 0.545657 0.130382 10 1 0 1.673538 1.612482 0.023962 11 6 0 -2.774770 0.545729 -0.019433 12 1 0 -2.506188 1.500755 -0.433151 13 1 0 -3.770334 0.456574 0.371755 14 6 0 2.893031 -0.048041 -0.199521 15 1 0 3.022465 -1.110076 -0.096928 16 1 0 3.734308 0.502300 -0.575653 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9051110 1.4467276 1.4111118 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 213.7545509290 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) = -231.688558610 A.U. after 11 cycles Convg = 0.6888D-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 0.000450400 -0.000790395 0.001051296 2 1 0.000788261 0.002142184 0.000212740 3 1 -0.001963607 -0.000899612 -0.001436175 4 6 -0.000314620 0.001303394 -0.001094360 5 1 0.000998180 -0.001473539 0.001280203 6 1 -0.002747234 -0.000801843 -0.000460947 7 6 0.001417255 -0.000970125 -0.000341376 8 1 0.000272902 0.000098761 -0.001249607 9 6 0.001307509 0.001253806 0.001017585 10 1 -0.000434727 0.000043140 0.001136396 11 6 0.000691353 -0.000130396 0.001091847 12 1 -0.000327229 0.000231886 -0.000077109 13 1 -0.000213844 -0.000127795 -0.000205384 14 6 -0.000324852 0.000460742 -0.001210111 15 1 0.000169261 -0.000349604 0.000187929 16 1 0.000230991 0.000009396 0.000097073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747234 RMS 0.000964166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001941608 RMS 0.000792529 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.23D-03 DEPred=-2.68D-03 R= 1.20D+00 SS= 1.41D+00 RLast= 6.50D-01 DXNew= 8.4853D-01 1.9492D+00 Trust test= 1.20D+00 RLast= 6.50D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00237 0.00256 0.01256 0.01268 Eigenvalues --- 0.02681 0.02682 0.02693 0.02746 0.03952 Eigenvalues --- 0.04092 0.05346 0.05351 0.09061 0.10571 Eigenvalues --- 0.12621 0.12863 0.15834 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.16376 0.21239 0.21952 Eigenvalues --- 0.22003 0.22181 0.27981 0.28519 0.30809 Eigenvalues --- 0.31850 0.31855 0.31868 0.32604 0.37209 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37345 Eigenvalues --- 0.53927 0.60799 RFO step: Lambda=-2.47591284D-03 EMin= 9.28954274D-04 Quartic linear search produced a step of 1.42871. Iteration 1 RMS(Cart)= 0.18836560 RMS(Int)= 0.07332007 Iteration 2 RMS(Cart)= 0.13958689 RMS(Int)= 0.00463677 Iteration 3 RMS(Cart)= 0.00778846 RMS(Int)= 0.00019858 Iteration 4 RMS(Cart)= 0.00001380 RMS(Int)= 0.00019846 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04458 0.00153 -0.00134 0.00873 0.00740 2.05198 R2 2.04246 0.00186 -0.00130 0.01057 0.00927 2.05173 R3 2.95848 -0.00136 -0.02413 0.00482 -0.01931 2.93917 R4 2.85987 -0.00153 -0.00528 -0.00714 -0.01242 2.84745 R5 2.04535 0.00148 -0.00228 0.00897 0.00669 2.05204 R6 2.04294 0.00194 0.00044 0.01008 0.01052 2.05346 R7 2.86107 -0.00174 -0.00957 -0.00610 -0.01567 2.84540 R8 2.03353 0.00027 0.00632 -0.00200 0.00432 2.03785 R9 2.48800 -0.00007 0.00691 -0.00442 0.00249 2.49049 R10 2.03343 0.00025 0.00684 -0.00238 0.00446 2.03790 R11 2.48763 0.00002 0.00546 -0.00334 0.00212 2.48975 R12 2.03123 0.00001 0.00515 -0.00264 0.00251 2.03375 R13 2.02838 -0.00003 0.00158 -0.00096 0.00062 2.02900 R14 2.03108 0.00001 0.00546 -0.00278 0.00268 2.03376 R15 2.02835 -0.00002 0.00123 -0.00071 0.00053 2.02888 A1 1.87848 0.00002 0.01297 -0.00037 0.01204 1.89052 A2 1.91485 -0.00010 -0.02016 0.00795 -0.01196 1.90289 A3 1.90911 0.00078 0.03054 -0.00838 0.02176 1.93086 A4 1.89401 0.00054 -0.01571 0.01269 -0.00304 1.89097 A5 1.92376 0.00009 0.01416 -0.01068 0.00298 1.92674 A6 1.94249 -0.00129 -0.02047 -0.00097 -0.02145 1.92104 A7 1.88853 0.00024 -0.01375 0.00502 -0.00873 1.87980 A8 1.90856 0.00043 -0.02072 0.01653 -0.00395 1.90462 A9 1.96258 -0.00164 -0.01937 -0.00447 -0.02385 1.93873 A10 1.86950 -0.00002 0.00873 0.00236 0.01052 1.88002 A11 1.91503 0.00043 0.01731 -0.01029 0.00647 1.92150 A12 1.91711 0.00063 0.02911 -0.00857 0.02020 1.93732 A13 2.02914 -0.00055 -0.02937 0.00984 -0.01958 2.00956 A14 2.16731 0.00046 0.02872 -0.01122 0.01744 2.18475 A15 2.08660 0.00008 0.00076 0.00097 0.00167 2.08827 A16 2.02213 -0.00060 -0.02830 0.00863 -0.01969 2.00245 A17 2.17154 0.00044 0.02828 -0.01107 0.01720 2.18874 A18 2.08917 0.00016 0.00003 0.00223 0.00225 2.09141 A19 2.12357 0.00037 0.01865 -0.00569 0.01292 2.13649 A20 2.12667 0.00005 0.01651 -0.00801 0.00846 2.13513 A21 2.03290 -0.00042 -0.03524 0.01394 -0.02134 2.01156 A22 2.12337 0.00034 0.01877 -0.00609 0.01264 2.13602 A23 2.12701 0.00007 0.01583 -0.00746 0.00834 2.13535 A24 2.03275 -0.00041 -0.03466 0.01376 -0.02093 2.01182 D1 -0.60674 -0.00075 -0.23242 -0.15542 -0.38803 -0.99477 D2 -2.63743 -0.00109 -0.22360 -0.16996 -0.39359 -3.03101 D3 1.51120 -0.00110 -0.23269 -0.16775 -0.40050 1.11070 D4 -2.65473 -0.00103 -0.22727 -0.16676 -0.39404 -3.04877 D5 1.59777 -0.00137 -0.21844 -0.18130 -0.39960 1.19817 D6 -0.53679 -0.00137 -0.22753 -0.17909 -0.40652 -0.94330 D7 1.50864 -0.00068 -0.22120 -0.16125 -0.38252 1.12612 D8 -0.52204 -0.00102 -0.21237 -0.17579 -0.38808 -0.91012 D9 -2.65660 -0.00102 -0.22146 -0.17358 -0.39500 -3.05159 D10 -2.77671 -0.00096 -0.20879 -0.03424 -0.24341 -3.02012 D11 0.39314 -0.00090 -0.20897 -0.02526 -0.23464 0.15850 D12 -0.71464 -0.00041 -0.16724 -0.04615 -0.21310 -0.92774 D13 2.45522 -0.00035 -0.16742 -0.03716 -0.20433 2.25089 D14 1.38773 -0.00051 -0.19098 -0.03796 -0.22880 1.15893 D15 -1.72560 -0.00046 -0.19116 -0.02898 -0.22003 -1.94563 D16 -1.40169 0.00083 0.16861 0.07824 0.24675 -1.15494 D17 1.72246 0.00065 0.17538 0.05107 0.22640 1.94886 D18 0.70105 0.00034 0.15045 0.07456 0.22468 0.92573 D19 -2.45798 0.00017 0.15722 0.04738 0.20432 -2.25366 D20 2.75178 0.00095 0.18738 0.06625 0.25399 3.00577 D21 -0.40725 0.00077 0.19415 0.03908 0.23364 -0.17361 D22 0.03116 -0.00001 -0.00608 0.01013 0.00410 0.03526 D23 -3.12137 0.00029 -0.02181 0.03749 0.01572 -3.10566 D24 -3.12841 -0.00020 0.00055 -0.01780 -0.01729 3.13748 D25 0.00224 0.00010 -0.01519 0.00955 -0.00567 -0.00343 D26 -0.03988 0.00016 0.00060 0.00608 0.00666 -0.03322 D27 3.11230 -0.00011 0.01553 -0.01918 -0.00368 3.10862 D28 3.13099 0.00023 0.00082 0.01531 0.01615 -3.13604 D29 -0.00002 -0.00004 0.01575 -0.00996 0.00582 0.00580 Item Value Threshold Converged? Maximum Force 0.001942 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.847904 0.001800 NO RMS Displacement 0.310029 0.001200 NO Predicted change in Energy=-4.732618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403725 -1.525394 -0.891194 2 1 0 0.466907 -0.915840 -1.113763 3 1 0 -1.202286 -1.240292 -1.569297 4 6 0 -0.869141 -1.232705 0.563732 5 1 0 -0.030931 -1.431407 1.224858 6 1 0 -1.668250 -1.920366 0.827061 7 6 0 -1.317082 0.197199 0.711755 8 1 0 -0.539609 0.935273 0.594756 9 6 0 -0.080773 -2.989005 -1.046157 10 1 0 -0.928075 -3.650001 -0.955995 11 6 0 -2.558181 0.585825 0.925128 12 1 0 -3.368725 -0.112023 1.044531 13 1 0 -2.832164 1.621855 0.991522 14 6 0 1.123394 -3.489142 -1.235117 15 1 0 1.997764 -2.868229 -1.325643 16 1 0 1.301531 -4.545255 -1.309883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085860 0.000000 3 H 1.085728 1.760394 0.000000 4 C 1.555343 2.167814 2.158902 0.000000 5 H 2.150695 2.445976 3.035770 1.085894 0.000000 6 H 2.169661 3.055285 2.534197 1.086644 1.754462 7 C 2.524083 2.784599 2.698658 1.505718 2.137713 8 H 2.877741 2.712698 3.139323 2.193099 2.501391 9 C 1.506808 2.145352 2.142303 2.509554 2.754289 10 H 2.189315 3.073516 2.501605 2.855935 3.237769 11 C 3.521072 3.945026 3.375694 2.508090 3.247469 12 H 3.812595 4.473973 3.577506 2.781190 3.593628 13 H 4.398535 4.664332 4.172071 3.490698 4.150151 14 C 2.511311 2.658493 3.252351 3.506788 3.408551 15 H 2.785517 2.490028 3.598593 3.803133 3.561618 16 H 3.493244 3.729304 4.154416 4.381237 4.230416 6 7 8 9 10 6 H 0.000000 7 C 2.149581 0.000000 8 H 3.079362 1.078382 0.000000 9 C 2.677876 3.843256 4.278211 0.000000 10 H 2.592062 4.211136 4.855973 1.078409 0.000000 11 C 2.661313 1.317909 2.075064 4.775241 4.913053 12 H 2.491789 2.101332 3.050086 4.843412 4.740904 13 H 3.732167 2.098425 2.425825 5.743024 5.933872 14 C 3.808794 4.830667 5.068477 1.317521 2.076610 15 H 4.355714 4.953388 4.959115 2.100718 3.050957 16 H 4.502907 5.782302 6.087169 2.098148 2.428550 11 12 13 14 15 11 C 0.000000 12 H 1.076212 0.000000 13 H 1.073700 1.815775 0.000000 14 C 5.901356 6.064723 6.835689 0.000000 15 H 6.144355 6.481791 6.989872 1.076221 0.000000 16 H 6.798575 6.856245 7.772846 1.073637 1.815875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535442 -0.184362 0.550971 2 1 0 0.662965 -1.255263 0.677466 3 1 0 0.162810 0.227473 1.483892 4 6 0 -0.526249 0.072592 -0.556222 5 1 0 -0.187709 -0.424822 -1.460178 6 1 0 -0.574008 1.138260 -0.763266 7 6 0 -1.874536 -0.458637 -0.147437 8 1 0 -1.934925 -1.531176 -0.052991 9 6 0 1.842079 0.465150 0.175065 10 1 0 1.818728 1.542957 0.147679 11 6 0 -2.929396 0.280764 0.130846 12 1 0 -2.917522 1.354266 0.055451 13 1 0 -3.861755 -0.145769 0.449606 14 6 0 2.947785 -0.174800 -0.147021 15 1 0 3.015405 -1.248862 -0.138761 16 1 0 3.845250 0.338695 -0.436117 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4833199 1.3778341 1.3624912 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 213.3383172175 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) = -231.692125266 A.U. after 13 cycles Convg = 0.4025D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000734942 0.000652067 0.002010731 2 1 -0.000995115 -0.000779562 -0.001074090 3 1 0.000853002 -0.000513580 -0.000197919 4 6 0.000611756 -0.001592419 -0.000148772 5 1 -0.000933558 -0.000316952 0.000538437 6 1 0.000008449 0.002478711 0.000081335 7 6 -0.002413662 0.002581710 -0.000051734 8 1 -0.001054717 -0.000266244 0.000407760 9 6 0.001374353 -0.002355401 -0.001057205 10 1 0.001417114 -0.000256497 -0.000573334 11 6 -0.000633166 -0.000796569 0.000173211 12 1 0.001988449 -0.000862120 -0.000304050 13 1 0.001761014 0.000375235 0.000067043 14 6 0.000925828 0.000885486 -0.000143604 15 1 -0.001883999 0.001008672 0.000188887 16 1 -0.001760692 -0.000242534 0.000083306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002581710 RMS 0.001140792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003458969 RMS 0.001152498 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.57D-03 DEPred=-4.73D-03 R= 7.54D-01 SS= 1.41D+00 RLast= 1.43D+00 DXNew= 1.4270D+00 4.2765D+00 Trust test= 7.54D-01 RLast= 1.43D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00237 0.00256 0.01270 0.01309 Eigenvalues --- 0.02681 0.02681 0.02694 0.02766 0.04148 Eigenvalues --- 0.04251 0.05419 0.05476 0.08796 0.10362 Eigenvalues --- 0.12472 0.12717 0.15930 0.16000 0.16000 Eigenvalues --- 0.16004 0.16009 0.16788 0.21527 0.22002 Eigenvalues --- 0.22041 0.22397 0.27953 0.28520 0.30804 Eigenvalues --- 0.31854 0.31855 0.31862 0.32594 0.37214 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37409 Eigenvalues --- 0.53928 0.61575 RFO step: Lambda=-5.84622820D-04 EMin= 2.11157408D-03 Quartic linear search produced a step of 0.07156. Iteration 1 RMS(Cart)= 0.06285314 RMS(Int)= 0.00104679 Iteration 2 RMS(Cart)= 0.00183088 RMS(Int)= 0.00005321 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00005321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05198 -0.00102 0.00053 -0.00289 -0.00236 2.04962 R2 2.05173 -0.00064 0.00066 -0.00190 -0.00124 2.05049 R3 2.93917 0.00121 -0.00138 0.00025 -0.00113 2.93804 R4 2.84745 0.00110 -0.00089 0.00639 0.00550 2.85295 R5 2.05204 -0.00033 0.00048 -0.00080 -0.00032 2.05172 R6 2.05346 -0.00156 0.00075 -0.00470 -0.00395 2.04951 R7 2.84540 0.00111 -0.00112 0.00588 0.00475 2.85015 R8 2.03785 -0.00099 0.00031 -0.00228 -0.00197 2.03587 R9 2.49049 -0.00332 0.00018 -0.00300 -0.00282 2.48767 R10 2.03790 -0.00100 0.00032 -0.00222 -0.00190 2.03599 R11 2.48975 -0.00313 0.00015 -0.00291 -0.00276 2.48700 R12 2.03375 -0.00097 0.00018 -0.00216 -0.00198 2.03177 R13 2.02900 -0.00008 0.00004 -0.00014 -0.00009 2.02890 R14 2.03376 -0.00096 0.00019 -0.00208 -0.00189 2.03187 R15 2.02888 -0.00006 0.00004 -0.00014 -0.00010 2.02878 A1 1.89052 0.00003 0.00086 -0.00840 -0.00757 1.88295 A2 1.90289 -0.00002 -0.00086 0.00214 0.00129 1.90418 A3 1.93086 -0.00175 0.00156 -0.00675 -0.00526 1.92560 A4 1.89097 -0.00062 -0.00022 -0.00225 -0.00248 1.88849 A5 1.92674 -0.00113 0.00021 -0.00261 -0.00244 1.92429 A6 1.92104 0.00346 -0.00154 0.01760 0.01604 1.93708 A7 1.87980 0.00023 -0.00062 0.00708 0.00642 1.88622 A8 1.90462 0.00064 -0.00028 -0.00002 -0.00031 1.90431 A9 1.93873 0.00107 -0.00171 0.00376 0.00202 1.94076 A10 1.88002 0.00003 0.00075 -0.00041 0.00033 1.88035 A11 1.92150 -0.00035 0.00046 0.00384 0.00425 1.92574 A12 1.93732 -0.00159 0.00145 -0.01377 -0.01233 1.92499 A13 2.00956 0.00115 -0.00140 0.00486 0.00326 2.01282 A14 2.18475 -0.00113 0.00125 -0.00308 -0.00203 2.18272 A15 2.08827 -0.00001 0.00012 -0.00055 -0.00063 2.08764 A16 2.00245 0.00203 -0.00141 0.01045 0.00893 2.01138 A17 2.18874 -0.00175 0.00123 -0.00628 -0.00515 2.18359 A18 2.09141 -0.00027 0.00016 -0.00329 -0.00324 2.08818 A19 2.13649 -0.00146 0.00092 -0.00787 -0.00699 2.12950 A20 2.13513 -0.00106 0.00061 -0.00532 -0.00475 2.13037 A21 2.01156 0.00252 -0.00153 0.01320 0.01162 2.02319 A22 2.13602 -0.00139 0.00090 -0.00735 -0.00647 2.12955 A23 2.13535 -0.00110 0.00060 -0.00574 -0.00517 2.13018 A24 2.01182 0.00250 -0.00150 0.01309 0.01156 2.02338 D1 -0.99477 -0.00036 -0.02777 -0.06100 -0.08880 -1.08357 D2 -3.03101 -0.00086 -0.02817 -0.06438 -0.09257 -3.12358 D3 1.11070 0.00000 -0.02866 -0.04952 -0.07819 1.03250 D4 -3.04877 -0.00003 -0.02820 -0.05088 -0.07909 -3.12786 D5 1.19817 -0.00054 -0.02860 -0.05427 -0.08286 1.11531 D6 -0.94330 0.00032 -0.02909 -0.03941 -0.06849 -1.01179 D7 1.12612 -0.00036 -0.02737 -0.05691 -0.08428 1.04184 D8 -0.91012 -0.00086 -0.02777 -0.06030 -0.08805 -0.99817 D9 -3.05159 0.00000 -0.02827 -0.04544 -0.07368 -3.12528 D10 -3.02012 0.00107 -0.01742 0.01118 -0.00623 -3.02636 D11 0.15850 0.00079 -0.01679 -0.01653 -0.03339 0.12511 D12 -0.92774 -0.00076 -0.01525 -0.00535 -0.02055 -0.94829 D13 2.25089 -0.00104 -0.01462 -0.03306 -0.04771 2.20318 D14 1.15893 -0.00004 -0.01637 0.00138 -0.01494 1.14399 D15 -1.94563 -0.00032 -0.01575 -0.02633 -0.04210 -1.98773 D16 -1.15494 -0.00018 0.01766 -0.00305 0.01459 -1.14034 D17 1.94886 0.00020 0.01620 0.03478 0.05100 1.99986 D18 0.92573 0.00057 0.01608 0.01063 0.02669 0.95242 D19 -2.25366 0.00094 0.01462 0.04846 0.06310 -2.19056 D20 3.00577 -0.00063 0.01818 0.00387 0.02203 3.02781 D21 -0.17361 -0.00026 0.01672 0.04170 0.05844 -0.11517 D22 0.03526 -0.00017 0.00029 -0.01918 -0.01886 0.01640 D23 -3.10566 -0.00050 0.00112 -0.03784 -0.03669 3.14084 D24 3.13748 0.00024 -0.00124 0.02033 0.01907 -3.12664 D25 -0.00343 -0.00009 -0.00041 0.00167 0.00124 -0.00219 D26 -0.03322 0.00007 0.00048 0.01015 0.01057 -0.02265 D27 3.10862 0.00029 -0.00026 0.02428 0.02396 3.13258 D28 -3.13604 -0.00027 0.00116 -0.01913 -0.01792 3.12923 D29 0.00580 -0.00004 0.00042 -0.00500 -0.00453 0.00127 Item Value Threshold Converged? Maximum Force 0.003459 0.000450 NO RMS Force 0.001152 0.000300 NO Maximum Displacement 0.173423 0.001800 NO RMS Displacement 0.062358 0.001200 NO Predicted change in Energy=-3.549038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428113 -1.559910 -0.884944 2 1 0 0.423472 -0.928173 -1.113175 3 1 0 -1.225132 -1.307533 -1.576643 4 6 0 -0.919964 -1.249499 0.556916 5 1 0 -0.116020 -1.489533 1.246013 6 1 0 -1.760022 -1.893957 0.791937 7 6 0 -1.316298 0.198879 0.697943 8 1 0 -0.513324 0.908998 0.590144 9 6 0 -0.054250 -3.015685 -1.027033 10 1 0 -0.870629 -3.711609 -0.926993 11 6 0 -2.537805 0.629087 0.934149 12 1 0 -3.365019 -0.045754 1.061776 13 1 0 -2.766111 1.674114 1.026446 14 6 0 1.162518 -3.466804 -1.246087 15 1 0 2.002849 -2.806313 -1.363121 16 1 0 1.374503 -4.515815 -1.331031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084610 0.000000 3 H 1.085072 1.754028 0.000000 4 C 1.554745 2.167320 2.156054 0.000000 5 H 2.154839 2.484340 3.038197 1.085724 0.000000 6 H 2.167371 3.054478 2.498034 1.084554 1.752851 7 C 2.527398 2.752671 2.729713 1.508234 2.142844 8 H 2.877264 2.674711 3.180353 2.196718 2.518127 9 C 1.509717 2.143209 2.142620 2.525424 2.738556 10 H 2.197134 3.075204 2.515412 2.875135 3.198282 11 C 3.542824 3.922468 3.431863 2.507748 3.232777 12 H 3.835075 4.456652 3.623874 2.771675 3.560117 13 H 4.424766 4.639323 4.247460 3.489446 4.132778 14 C 2.509338 2.647357 3.236138 3.536098 3.428530 15 H 2.773401 2.466640 3.565360 3.827930 3.609861 16 H 3.490816 3.717943 4.136605 4.415625 4.245138 6 7 8 9 10 6 H 0.000000 7 C 2.141423 0.000000 8 H 3.074334 1.077337 0.000000 9 C 2.734334 3.860276 4.269560 0.000000 10 H 2.655107 4.258046 4.876410 1.077401 0.000000 11 C 2.644035 1.316416 2.072489 4.826866 5.008489 12 H 2.462658 2.095109 3.044035 4.913736 4.859596 13 H 3.714612 2.094324 2.418845 5.793547 6.034467 14 C 3.894692 4.833323 5.032676 1.316061 2.072544 15 H 4.431237 4.929087 4.893864 2.094862 3.044116 16 H 4.605038 5.795299 6.056682 2.093834 2.418804 11 12 13 14 15 11 C 0.000000 12 H 1.075166 0.000000 13 H 1.073650 1.821506 0.000000 14 C 5.934824 6.126043 6.857665 0.000000 15 H 6.139785 6.504984 6.966150 1.075221 0.000000 16 H 6.848884 6.940464 7.811377 1.073582 1.821605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542870 -0.172459 0.535074 2 1 0 0.646500 -1.248752 0.620121 3 1 0 0.199622 0.205942 1.492349 4 6 0 -0.540454 0.151633 -0.531980 5 1 0 -0.201304 -0.240185 -1.486051 6 1 0 -0.631214 1.227905 -0.630261 7 6 0 -1.870803 -0.453691 -0.159789 8 1 0 -1.899991 -1.530568 -0.148018 9 6 0 1.866613 0.454643 0.169432 10 1 0 1.881214 1.531939 0.172775 11 6 0 -2.954929 0.229755 0.141080 12 1 0 -2.972863 1.304697 0.128334 13 1 0 -3.879090 -0.252015 0.399051 14 6 0 2.956371 -0.210128 -0.150760 15 1 0 2.987696 -1.284881 -0.155645 16 1 0 3.871424 0.287398 -0.410999 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8669553 1.3641804 1.3476445 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 213.0626376632 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) = -231.692463155 A.U. after 11 cycles Convg = 0.4482D-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 0.000576860 -0.000121672 0.001941806 2 1 0.000229840 -0.000441883 -0.000652914 3 1 0.000143349 -0.000448762 -0.000511517 4 6 -0.000201127 -0.000906554 -0.001942728 5 1 -0.000453783 0.000704754 0.000342827 6 1 -0.000416032 0.000470916 0.000482352 7 6 0.000574192 0.000622218 0.002175370 8 1 -0.000392400 0.000008545 -0.000601814 9 6 -0.000876599 0.000182777 -0.001443302 10 1 0.000426428 0.000008912 0.000437165 11 6 -0.000627308 -0.000423751 0.000886906 12 1 0.000556610 -0.000311635 -0.000493599 13 1 0.000597492 0.000018060 -0.000720533 14 6 0.001044738 0.000395107 -0.000821704 15 1 -0.000577421 0.000284013 0.000490329 16 1 -0.000604839 -0.000041045 0.000431355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175370 RMS 0.000744440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001027317 RMS 0.000477219 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 Update second derivatives using D2CorX and points 4 5 DE= -3.38D-04 DEPred=-3.55D-04 R= 9.52D-01 SS= 1.41D+00 RLast= 2.87D-01 DXNew= 2.4000D+00 8.6030D-01 Trust test= 9.52D-01 RLast= 2.87D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00237 0.00262 0.01262 0.01562 Eigenvalues --- 0.02678 0.02682 0.02694 0.03078 0.04132 Eigenvalues --- 0.04248 0.05343 0.05425 0.08889 0.09897 Eigenvalues --- 0.12460 0.12729 0.14185 0.15969 0.16000 Eigenvalues --- 0.16000 0.16010 0.16059 0.20138 0.21949 Eigenvalues --- 0.22002 0.22180 0.28211 0.28650 0.30956 Eigenvalues --- 0.31849 0.31857 0.31930 0.32599 0.37111 Eigenvalues --- 0.37227 0.37230 0.37230 0.37234 0.37249 Eigenvalues --- 0.53946 0.59007 RFO step: Lambda=-1.81883010D-04 EMin= 2.26967817D-03 Quartic linear search produced a step of 0.06460. Iteration 1 RMS(Cart)= 0.01931191 RMS(Int)= 0.00016077 Iteration 2 RMS(Cart)= 0.00024296 RMS(Int)= 0.00003444 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04962 0.00006 -0.00015 0.00013 -0.00002 2.04959 R2 2.05049 0.00012 -0.00008 0.00045 0.00037 2.05085 R3 2.93804 0.00027 -0.00007 -0.00175 -0.00183 2.93622 R4 2.85295 -0.00086 0.00036 -0.00036 -0.00001 2.85294 R5 2.05172 -0.00027 -0.00002 -0.00058 -0.00060 2.05112 R6 2.04951 0.00015 -0.00026 0.00002 -0.00023 2.04928 R7 2.85015 -0.00015 0.00031 0.00178 0.00209 2.85224 R8 2.03587 -0.00023 -0.00013 -0.00089 -0.00102 2.03485 R9 2.48767 -0.00078 -0.00018 0.00002 -0.00016 2.48750 R10 2.03599 -0.00029 -0.00012 -0.00099 -0.00111 2.03488 R11 2.48700 -0.00036 -0.00018 0.00070 0.00052 2.48752 R12 2.03177 -0.00029 -0.00013 -0.00101 -0.00114 2.03063 R13 2.02890 -0.00017 -0.00001 -0.00048 -0.00049 2.02842 R14 2.03187 -0.00033 -0.00012 -0.00107 -0.00120 2.03068 R15 2.02878 -0.00011 -0.00001 -0.00036 -0.00037 2.02841 A1 1.88295 0.00002 -0.00049 -0.00300 -0.00352 1.87943 A2 1.90418 0.00035 0.00008 0.00429 0.00438 1.90856 A3 1.92560 -0.00082 -0.00034 -0.00521 -0.00559 1.92000 A4 1.88849 0.00009 -0.00016 0.00054 0.00040 1.88889 A5 1.92429 -0.00067 -0.00016 -0.00509 -0.00527 1.91902 A6 1.93708 0.00103 0.00104 0.00835 0.00938 1.94645 A7 1.88622 0.00032 0.00041 0.00482 0.00523 1.89145 A8 1.90431 0.00033 -0.00002 0.00311 0.00309 1.90740 A9 1.94076 0.00073 0.00013 0.00307 0.00321 1.94396 A10 1.88035 0.00007 0.00002 0.00061 0.00059 1.88095 A11 1.92574 -0.00082 0.00027 -0.00576 -0.00550 1.92024 A12 1.92499 -0.00062 -0.00080 -0.00564 -0.00645 1.91854 A13 2.01282 0.00062 0.00021 0.00312 0.00321 2.01603 A14 2.18272 -0.00089 -0.00013 -0.00400 -0.00424 2.17848 A15 2.08764 0.00027 -0.00004 0.00084 0.00068 2.08832 A16 2.01138 0.00072 0.00058 0.00528 0.00582 2.01720 A17 2.18359 -0.00103 -0.00033 -0.00551 -0.00588 2.17771 A18 2.08818 0.00031 -0.00021 0.00009 -0.00016 2.08802 A19 2.12950 -0.00041 -0.00045 -0.00344 -0.00397 2.12553 A20 2.13037 -0.00049 -0.00031 -0.00351 -0.00390 2.12647 A21 2.02319 0.00091 0.00075 0.00730 0.00797 2.03116 A22 2.12955 -0.00041 -0.00042 -0.00333 -0.00378 2.12577 A23 2.13018 -0.00046 -0.00033 -0.00352 -0.00389 2.12629 A24 2.02338 0.00088 0.00075 0.00704 0.00775 2.03113 D1 -1.08357 0.00035 -0.00574 -0.01299 -0.01874 -1.10231 D2 -3.12358 -0.00009 -0.00598 -0.01807 -0.02406 3.13554 D3 1.03250 -0.00001 -0.00505 -0.01508 -0.02014 1.01236 D4 -3.12786 0.00008 -0.00511 -0.01206 -0.01716 3.13816 D5 1.11531 -0.00036 -0.00535 -0.01714 -0.02249 1.09282 D6 -1.01179 -0.00027 -0.00442 -0.01415 -0.01857 -1.03036 D7 1.04184 0.00022 -0.00544 -0.01126 -0.01669 1.02514 D8 -0.99817 -0.00022 -0.00569 -0.01633 -0.02202 -1.02019 D9 -3.12528 -0.00013 -0.00476 -0.01335 -0.01810 3.13981 D10 -3.02636 0.00031 -0.00040 -0.02466 -0.02509 -3.05145 D11 0.12511 0.00062 -0.00216 -0.00789 -0.01007 0.11505 D12 -0.94829 -0.00060 -0.00133 -0.03485 -0.03616 -0.98445 D13 2.20318 -0.00029 -0.00308 -0.01808 -0.02113 2.18205 D14 1.14399 -0.00026 -0.00097 -0.03211 -0.03308 1.11091 D15 -1.98773 0.00004 -0.00272 -0.01534 -0.01805 -2.00578 D16 -1.14034 0.00034 0.00094 0.03375 0.03469 -1.10565 D17 1.99986 -0.00018 0.00329 0.00401 0.00730 2.00716 D18 0.95242 0.00068 0.00172 0.03798 0.03970 0.99212 D19 -2.19056 0.00016 0.00408 0.00825 0.01230 -2.17825 D20 3.02781 -0.00014 0.00142 0.03159 0.03303 3.06083 D21 -0.11517 -0.00066 0.00378 0.00185 0.00564 -0.10954 D22 0.01640 -0.00005 -0.00122 0.00259 0.00136 0.01776 D23 3.14084 0.00078 -0.00237 0.02770 0.02532 -3.11702 D24 -3.12664 -0.00058 0.00123 -0.02832 -0.02708 3.12947 D25 -0.00219 0.00025 0.00008 -0.00321 -0.00312 -0.00531 D26 -0.02265 0.00016 0.00068 0.00265 0.00334 -0.01931 D27 3.13258 -0.00044 0.00155 -0.01465 -0.01310 3.11949 D28 3.12923 0.00048 -0.00116 0.02007 0.01890 -3.13506 D29 0.00127 -0.00012 -0.00029 0.00277 0.00247 0.00374 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.054977 0.001800 NO RMS Displacement 0.019263 0.001200 NO Predicted change in Energy=-9.312216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431389 -1.568459 -0.876870 2 1 0 0.419759 -0.936118 -1.105006 3 1 0 -1.223688 -1.319483 -1.575492 4 6 0 -0.934383 -1.256281 0.559712 5 1 0 -0.144878 -1.507777 1.260808 6 1 0 -1.789114 -1.884723 0.784400 7 6 0 -1.312162 0.197612 0.706642 8 1 0 -0.506923 0.901124 0.579536 9 6 0 -0.050240 -3.021559 -1.026725 10 1 0 -0.853922 -3.727878 -0.905344 11 6 0 -2.530471 0.637623 0.940816 12 1 0 -3.361000 -0.033332 1.062173 13 1 0 -2.749466 1.685828 1.014807 14 6 0 1.169488 -3.457433 -1.261292 15 1 0 1.998007 -2.783872 -1.382176 16 1 0 1.391038 -4.504778 -1.339693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084598 0.000000 3 H 1.085265 1.751926 0.000000 4 C 1.553778 2.169675 2.155641 0.000000 5 H 2.157646 2.498536 3.040376 1.085405 0.000000 6 H 2.168700 3.057585 2.491645 1.084431 1.752873 7 C 2.530272 2.750811 2.741813 1.509340 2.139627 8 H 2.868042 2.659300 3.176318 2.199433 2.529429 9 C 1.509712 2.139180 2.138969 2.532725 2.744685 10 H 2.200553 3.075070 2.527092 2.874310 3.181793 11 C 3.546396 3.919937 3.445251 2.505914 3.224312 12 H 3.833944 4.450374 3.630367 2.763430 3.543570 13 H 4.420669 4.627331 4.250829 3.486781 4.128379 14 C 2.505755 2.635061 3.224414 3.547873 3.448145 15 H 2.763065 2.445790 3.544168 3.834498 3.633970 16 H 3.486748 3.705914 4.127772 4.423580 4.254839 6 7 8 9 10 6 H 0.000000 7 C 2.137673 0.000000 8 H 3.073585 1.076798 0.000000 9 C 2.756130 3.867824 4.263340 0.000000 10 H 2.669652 4.268249 4.873698 1.076813 0.000000 11 C 2.633686 1.316330 2.072367 4.838633 5.027596 12 H 2.444511 2.092242 3.041694 4.924848 4.879164 13 H 3.704618 2.091793 2.415414 5.797686 6.048825 14 C 3.925761 4.836393 5.019563 1.316338 2.072204 15 H 4.454751 4.920328 4.868489 2.092405 3.041713 16 H 4.635712 5.797176 6.042307 2.091691 2.414970 11 12 13 14 15 11 C 0.000000 12 H 1.074563 0.000000 13 H 1.073391 1.825302 0.000000 14 C 5.942092 6.135820 6.855068 0.000000 15 H 6.132702 6.500713 6.947104 1.074588 0.000000 16 H 6.857349 6.953033 7.810957 1.073389 1.825304 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545077 -0.174844 0.523231 2 1 0 0.648554 -1.252722 0.585087 3 1 0 0.211711 0.180515 1.492966 4 6 0 -0.545997 0.178356 -0.525118 5 1 0 -0.213352 -0.172971 -1.496725 6 1 0 -0.652880 1.256024 -0.581655 7 6 0 -1.871479 -0.452239 -0.173612 8 1 0 -1.886328 -1.528928 -0.169871 9 6 0 1.873037 0.452339 0.173384 10 1 0 1.893124 1.528964 0.173599 11 6 0 -2.959711 0.215180 0.147368 12 1 0 -2.980148 1.289394 0.165567 13 1 0 -3.872827 -0.283694 0.411022 14 6 0 2.959206 -0.218859 -0.146735 15 1 0 2.976445 -1.293170 -0.164026 16 1 0 3.874907 0.276996 -0.407082 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9355230 1.3614136 1.3440261 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 213.0106384511 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) = -231.692517962 A.U. after 10 cycles Convg = 0.6717D-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 -0.000248783 0.000172414 0.000014272 2 1 0.000195218 -0.000097569 -0.000099825 3 1 -0.000138557 0.000043917 -0.000242974 4 6 0.000103197 -0.000287242 -0.000195005 5 1 0.000079715 -0.000012075 0.000066978 6 1 -0.000122732 -0.000157771 0.000305782 7 6 -0.000227120 -0.000132285 -0.001030944 8 1 0.000220318 0.000019732 0.000526014 9 6 0.000353561 0.000432967 0.000944349 10 1 -0.000219990 0.000090481 -0.000271951 11 6 0.000241485 -0.000158570 -0.000705136 12 1 -0.000048892 0.000048380 0.000411319 13 1 -0.000025063 -0.000060295 0.000310254 14 6 -0.000267555 0.000105778 0.000429210 15 1 0.000050784 -0.000059288 -0.000202604 16 1 0.000054414 0.000051426 -0.000259741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030944 RMS 0.000307540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000763863 RMS 0.000223620 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 4 5 6 DE= -5.48D-05 DEPred=-9.31D-05 R= 5.89D-01 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.4000D+00 3.5636D-01 Trust test= 5.89D-01 RLast= 1.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00242 0.00261 0.01260 0.01661 Eigenvalues --- 0.02678 0.02682 0.02731 0.03599 0.04112 Eigenvalues --- 0.04211 0.05350 0.05407 0.08937 0.09073 Eigenvalues --- 0.12467 0.12732 0.14411 0.15962 0.16000 Eigenvalues --- 0.16000 0.16010 0.16049 0.20493 0.21956 Eigenvalues --- 0.22004 0.22722 0.28351 0.28797 0.30878 Eigenvalues --- 0.31839 0.31857 0.31930 0.32888 0.37086 Eigenvalues --- 0.37224 0.37230 0.37230 0.37231 0.37266 Eigenvalues --- 0.53936 0.57986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.88652696D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71124 0.28876 Iteration 1 RMS(Cart)= 0.00380365 RMS(Int)= 0.00001865 Iteration 2 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04959 0.00012 0.00001 0.00030 0.00030 2.04990 R2 2.05085 0.00027 -0.00011 0.00073 0.00062 2.05147 R3 2.93622 -0.00051 0.00053 -0.00162 -0.00109 2.93512 R4 2.85294 -0.00067 0.00000 -0.00229 -0.00229 2.85065 R5 2.05112 0.00010 0.00017 -0.00010 0.00008 2.05120 R6 2.04928 0.00025 0.00007 0.00063 0.00069 2.04997 R7 2.85224 -0.00036 -0.00060 -0.00058 -0.00119 2.85105 R8 2.03485 0.00012 0.00029 -0.00005 0.00024 2.03509 R9 2.48750 -0.00021 0.00005 -0.00046 -0.00041 2.48709 R10 2.03488 0.00007 0.00032 -0.00018 0.00014 2.03502 R11 2.48752 -0.00018 -0.00015 -0.00013 -0.00028 2.48724 R12 2.03063 0.00005 0.00033 -0.00023 0.00010 2.03073 R13 2.02842 -0.00003 0.00014 -0.00025 -0.00011 2.02831 R14 2.03068 0.00002 0.00035 -0.00032 0.00003 2.03070 R15 2.02841 -0.00002 0.00011 -0.00017 -0.00006 2.02835 A1 1.87943 -0.00011 0.00102 -0.00039 0.00063 1.88006 A2 1.90856 0.00031 -0.00126 0.00288 0.00161 1.91017 A3 1.92000 0.00008 0.00162 -0.00308 -0.00145 1.91855 A4 1.88889 0.00030 -0.00011 0.00220 0.00208 1.89096 A5 1.91902 0.00021 0.00152 -0.00142 0.00011 1.91913 A6 1.94645 -0.00076 -0.00271 -0.00008 -0.00279 1.94367 A7 1.89145 0.00009 -0.00151 0.00161 0.00009 1.89154 A8 1.90740 0.00028 -0.00089 0.00340 0.00250 1.90991 A9 1.94396 -0.00043 -0.00093 -0.00009 -0.00102 1.94294 A10 1.88095 -0.00013 -0.00017 -0.00044 -0.00060 1.88034 A11 1.92024 0.00010 0.00159 -0.00304 -0.00145 1.91879 A12 1.91854 0.00009 0.00186 -0.00136 0.00051 1.91904 A13 2.01603 0.00000 -0.00093 0.00112 0.00020 2.01623 A14 2.17848 -0.00008 0.00123 -0.00177 -0.00054 2.17794 A15 2.08832 0.00009 -0.00020 0.00077 0.00058 2.08891 A16 2.01720 -0.00019 -0.00168 0.00090 -0.00079 2.01641 A17 2.17771 0.00006 0.00170 -0.00174 -0.00005 2.17766 A18 2.08802 0.00014 0.00005 0.00095 0.00099 2.08901 A19 2.12553 0.00011 0.00115 -0.00067 0.00048 2.12602 A20 2.12647 0.00004 0.00113 -0.00111 0.00002 2.12650 A21 2.03116 -0.00014 -0.00230 0.00180 -0.00050 2.03066 A22 2.12577 0.00007 0.00109 -0.00081 0.00029 2.12605 A23 2.12629 0.00007 0.00112 -0.00090 0.00023 2.12651 A24 2.03113 -0.00014 -0.00224 0.00171 -0.00052 2.03061 D1 -1.10231 0.00019 0.00541 -0.00032 0.00509 -1.09722 D2 3.13554 0.00014 0.00695 -0.00258 0.00437 3.13992 D3 1.01236 0.00011 0.00582 -0.00311 0.00271 1.01508 D4 3.13816 -0.00003 0.00496 -0.00267 0.00228 3.14044 D5 1.09282 -0.00008 0.00649 -0.00493 0.00156 1.09439 D6 -1.03036 -0.00010 0.00536 -0.00545 -0.00009 -1.03045 D7 1.02514 0.00000 0.00482 -0.00230 0.00252 1.02766 D8 -1.02019 -0.00005 0.00636 -0.00456 0.00180 -1.01839 D9 3.13981 -0.00008 0.00523 -0.00508 0.00014 3.13995 D10 -3.05145 0.00010 0.00725 0.00089 0.00815 -3.04330 D11 0.11505 -0.00013 0.00291 -0.00370 -0.00078 0.11426 D12 -0.98445 0.00014 0.01044 -0.00234 0.00810 -0.97635 D13 2.18205 -0.00008 0.00610 -0.00693 -0.00083 2.18122 D14 1.11091 0.00016 0.00955 -0.00058 0.00897 1.11988 D15 -2.00578 -0.00007 0.00521 -0.00517 0.00004 -2.00574 D16 -1.10565 -0.00012 -0.01002 -0.00426 -0.01428 -1.11993 D17 2.00716 0.00020 -0.00211 0.00054 -0.00157 2.00560 D18 0.99212 -0.00022 -0.01146 -0.00432 -0.01578 0.97633 D19 -2.17825 0.00011 -0.00355 0.00047 -0.00307 -2.18133 D20 3.06083 -0.00025 -0.00954 -0.00756 -0.01710 3.04374 D21 -0.10954 0.00007 -0.00163 -0.00276 -0.00439 -0.11393 D22 0.01776 0.00017 -0.00039 0.00173 0.00134 0.01910 D23 -3.11702 -0.00043 -0.00731 -0.00357 -0.01088 -3.12790 D24 3.12947 0.00051 0.00782 0.00672 0.01453 -3.13918 D25 -0.00531 -0.00009 0.00090 0.00141 0.00231 -0.00300 D26 -0.01931 -0.00005 -0.00096 0.00264 0.00167 -0.01763 D27 3.11949 0.00033 0.00378 0.00512 0.00891 3.12839 D28 -3.13506 -0.00028 -0.00546 -0.00212 -0.00758 3.14056 D29 0.00374 0.00010 -0.00071 0.00037 -0.00034 0.00339 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.014948 0.001800 NO RMS Displacement 0.003808 0.001200 NO Predicted change in Energy=-1.920871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432171 -1.568282 -0.878218 2 1 0 0.419844 -0.937665 -1.108639 3 1 0 -1.224722 -1.321460 -1.577829 4 6 0 -0.933320 -1.255715 0.558298 5 1 0 -0.141668 -1.503426 1.258384 6 1 0 -1.786402 -1.885278 0.787839 7 6 0 -1.312098 0.197478 0.703108 8 1 0 -0.505048 0.901084 0.587446 9 6 0 -0.051018 -3.020596 -1.023412 10 1 0 -0.856638 -3.725729 -0.907452 11 6 0 -2.530855 0.636128 0.936278 12 1 0 -3.360701 -0.035422 1.059466 13 1 0 -2.749504 1.683723 1.018653 14 6 0 1.168546 -3.456786 -1.257412 15 1 0 1.997216 -2.783639 -1.379682 16 1 0 1.389194 -4.503923 -1.340534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084759 0.000000 3 H 1.085593 1.752722 0.000000 4 C 1.553199 2.170458 2.156914 0.000000 5 H 2.157236 2.497635 3.041418 1.085446 0.000000 6 H 2.170293 3.059758 2.495948 1.084798 1.752818 7 C 2.528393 2.751472 2.741802 1.508712 2.138062 8 H 2.872499 2.667045 3.185287 2.199101 2.522671 9 C 1.508501 2.137189 2.138229 2.528848 2.741646 10 H 2.199000 3.072976 2.522974 2.873199 3.184440 11 C 3.543487 3.919839 3.443671 2.504807 3.223299 12 H 3.831523 4.450533 3.629273 2.762691 3.543554 13 H 4.420825 4.630531 4.254152 3.485792 4.125070 14 C 2.504501 2.632234 3.223354 3.543918 3.444054 15 H 2.762332 2.443191 3.543742 3.831235 3.629485 16 H 3.485555 3.702919 4.125158 4.421593 4.254515 6 7 8 9 10 6 H 0.000000 7 C 2.137760 0.000000 8 H 3.073408 1.076925 0.000000 9 C 2.753386 3.863573 4.263870 0.000000 10 H 2.669406 4.265313 4.875011 1.076885 0.000000 11 C 2.633199 1.316113 2.072626 4.833385 5.022762 12 H 2.444211 2.092369 3.042137 4.919720 4.874162 13 H 3.703865 2.091562 2.415791 5.795040 6.046073 14 C 3.922295 4.832274 5.019507 1.316188 2.072720 15 H 4.452073 4.916973 4.869096 2.092448 3.042206 16 H 4.633754 5.794533 6.043125 2.091658 2.415969 11 12 13 14 15 11 C 0.000000 12 H 1.074616 0.000000 13 H 1.073335 1.825017 0.000000 14 C 5.937153 6.130883 6.852476 0.000000 15 H 6.128777 6.496877 6.945552 1.074603 0.000000 16 H 6.853523 6.949028 7.809068 1.073355 1.824993 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544670 -0.171978 0.525592 2 1 0 0.650684 -1.249356 0.594286 3 1 0 0.212452 0.189730 1.493741 4 6 0 -0.544846 0.174374 -0.525799 5 1 0 -0.212672 -0.186028 -1.494285 6 1 0 -0.651855 1.251783 -0.593069 7 6 0 -1.869811 -0.453391 -0.170006 8 1 0 -1.888478 -1.530153 -0.171836 9 6 0 1.870466 0.453376 0.169542 10 1 0 1.890911 1.530067 0.170233 11 6 0 -2.957076 0.216807 0.147551 12 1 0 -2.977380 1.291177 0.158297 13 1 0 -3.873205 -0.279567 0.405175 14 6 0 2.956725 -0.219107 -0.146939 15 1 0 2.974844 -1.293503 -0.157720 16 1 0 3.873929 0.275370 -0.404466 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9251754 1.3635707 1.3461785 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 213.0955826830 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) = -231.692533964 A.U. after 9 cycles Convg = 0.5071D-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 -0.000121284 0.000008428 0.000193856 2 1 -0.000055786 0.000091350 0.000081592 3 1 -0.000002173 0.000040887 0.000039218 4 6 0.000057467 0.000125826 -0.000252975 5 1 0.000087730 -0.000101906 -0.000009643 6 1 0.000069811 -0.000036535 -0.000042691 7 6 -0.000062697 0.000012417 0.000162228 8 1 -0.000006307 -0.000005166 -0.000072543 9 6 0.000140256 -0.000110560 -0.000176641 10 1 -0.000009828 -0.000025490 0.000036931 11 6 0.000092368 0.000071817 0.000112418 12 1 -0.000060008 0.000037161 -0.000070182 13 1 -0.000097608 0.000015251 -0.000040142 14 6 -0.000171396 -0.000099169 -0.000015400 15 1 0.000048576 -0.000021954 0.000001631 16 1 0.000090878 -0.000002356 0.000052344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252975 RMS 0.000089544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000284481 RMS 0.000075105 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 4 5 6 7 DE= -1.60D-05 DEPred=-1.92D-05 R= 8.33D-01 SS= 1.41D+00 RLast= 3.97D-02 DXNew= 2.4000D+00 1.1909D-01 Trust test= 8.33D-01 RLast= 3.97D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00243 0.00259 0.01262 0.01711 Eigenvalues --- 0.02682 0.02698 0.02729 0.03979 0.04140 Eigenvalues --- 0.04359 0.05348 0.05443 0.08955 0.09456 Eigenvalues --- 0.12555 0.12694 0.14545 0.15970 0.15999 Eigenvalues --- 0.16000 0.16004 0.16089 0.20511 0.21933 Eigenvalues --- 0.21999 0.23237 0.28364 0.28777 0.31534 Eigenvalues --- 0.31847 0.31857 0.32106 0.33205 0.37124 Eigenvalues --- 0.37223 0.37230 0.37230 0.37237 0.37281 Eigenvalues --- 0.53974 0.58412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.71683925D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71817 0.19871 0.08312 Iteration 1 RMS(Cart)= 0.00222324 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04990 -0.00001 -0.00008 0.00007 -0.00002 2.04988 R2 2.05147 -0.00001 -0.00021 0.00017 -0.00004 2.05143 R3 2.93512 -0.00020 0.00046 -0.00080 -0.00034 2.93478 R4 2.85065 0.00028 0.00065 0.00002 0.00066 2.85132 R5 2.05120 0.00008 0.00003 0.00018 0.00021 2.05140 R6 2.04997 -0.00004 -0.00018 0.00009 -0.00008 2.04989 R7 2.85105 0.00017 0.00016 0.00015 0.00031 2.85137 R8 2.03509 0.00000 0.00002 0.00001 0.00003 2.03512 R9 2.48709 0.00010 0.00013 -0.00005 0.00008 2.48718 R10 2.03502 0.00003 0.00005 0.00003 0.00008 2.03510 R11 2.48724 0.00000 0.00004 -0.00010 -0.00007 2.48717 R12 2.03073 0.00002 0.00007 0.00000 0.00006 2.03079 R13 2.02831 0.00003 0.00007 0.00001 0.00008 2.02839 R14 2.03070 0.00002 0.00009 -0.00001 0.00008 2.03078 R15 2.02835 0.00002 0.00005 0.00000 0.00004 2.02839 A1 1.88006 0.00001 0.00012 -0.00008 0.00004 1.88010 A2 1.91017 -0.00011 -0.00082 0.00000 -0.00082 1.90935 A3 1.91855 0.00009 0.00088 -0.00008 0.00080 1.91935 A4 1.89096 -0.00002 -0.00062 0.00045 -0.00017 1.89079 A5 1.91913 0.00001 0.00041 -0.00002 0.00039 1.91952 A6 1.94367 0.00003 0.00001 -0.00025 -0.00025 1.94342 A7 1.89154 -0.00010 -0.00046 -0.00024 -0.00070 1.89084 A8 1.90991 -0.00009 -0.00096 0.00041 -0.00055 1.90935 A9 1.94294 0.00013 0.00002 0.00037 0.00039 1.94333 A10 1.88034 0.00001 0.00012 -0.00039 -0.00026 1.88008 A11 1.91879 0.00004 0.00087 -0.00017 0.00070 1.91949 A12 1.91904 0.00000 0.00039 0.00000 0.00039 1.91944 A13 2.01623 -0.00007 -0.00032 -0.00001 -0.00032 2.01591 A14 2.17794 0.00012 0.00051 -0.00002 0.00050 2.17843 A15 2.08891 -0.00005 -0.00022 0.00002 -0.00020 2.08871 A16 2.01641 -0.00007 -0.00026 -0.00017 -0.00043 2.01598 A17 2.17766 0.00016 0.00050 0.00019 0.00069 2.17835 A18 2.08901 -0.00009 -0.00027 -0.00003 -0.00029 2.08871 A19 2.12602 0.00002 0.00019 0.00001 0.00021 2.12622 A20 2.12650 0.00008 0.00032 0.00014 0.00046 2.12695 A21 2.03066 -0.00009 -0.00052 -0.00014 -0.00066 2.03000 A22 2.12605 0.00001 0.00023 -0.00008 0.00015 2.12621 A23 2.12651 0.00007 0.00026 0.00019 0.00046 2.12697 A24 2.03061 -0.00008 -0.00050 -0.00011 -0.00061 2.03000 D1 -1.09722 -0.00009 0.00012 0.00020 0.00033 -1.09689 D2 3.13992 0.00000 0.00077 0.00058 0.00134 3.14126 D3 1.01508 -0.00003 0.00091 0.00006 0.00097 1.01605 D4 3.14044 -0.00002 0.00078 0.00005 0.00083 3.14127 D5 1.09439 0.00007 0.00143 0.00042 0.00185 1.09624 D6 -1.03045 0.00004 0.00157 -0.00009 0.00148 -1.02898 D7 1.02766 -0.00003 0.00068 -0.00006 0.00061 1.02827 D8 -1.01839 0.00006 0.00132 0.00031 0.00163 -1.01676 D9 3.13995 0.00003 0.00146 -0.00021 0.00126 3.14121 D10 -3.04330 -0.00006 -0.00021 0.00136 0.00115 -3.04216 D11 0.11426 -0.00002 0.00106 0.00220 0.00325 0.11752 D12 -0.97635 0.00000 0.00072 0.00120 0.00192 -0.97443 D13 2.18122 0.00005 0.00199 0.00204 0.00403 2.18524 D14 1.11988 0.00000 0.00022 0.00158 0.00180 1.12168 D15 -2.00574 0.00005 0.00149 0.00242 0.00391 -2.00183 D16 -1.11993 0.00002 0.00114 -0.00348 -0.00234 -1.12227 D17 2.00560 -0.00003 -0.00017 -0.00384 -0.00401 2.00159 D18 0.97633 0.00000 0.00115 -0.00366 -0.00251 0.97382 D19 -2.18133 -0.00005 -0.00016 -0.00402 -0.00417 -2.18550 D20 3.04374 0.00004 0.00207 -0.00424 -0.00217 3.04156 D21 -0.11393 -0.00001 0.00077 -0.00460 -0.00383 -0.11776 D22 0.01910 -0.00004 -0.00049 0.00016 -0.00033 0.01877 D23 -3.12790 0.00008 0.00096 0.00080 0.00176 -3.12614 D24 -3.13918 -0.00010 -0.00185 -0.00021 -0.00205 -3.14124 D25 -0.00300 0.00002 -0.00039 0.00043 0.00003 -0.00297 D26 -0.01763 -0.00002 -0.00075 -0.00060 -0.00135 -0.01898 D27 3.12839 -0.00008 -0.00142 -0.00103 -0.00245 3.12594 D28 3.14056 0.00004 0.00056 0.00028 0.00084 3.14140 D29 0.00339 -0.00003 -0.00011 -0.00015 -0.00026 0.00313 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.007257 0.001800 NO RMS Displacement 0.002224 0.001200 NO Predicted change in Energy=-1.330484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432690 -1.567391 -0.878834 2 1 0 0.418719 -0.936147 -1.109738 3 1 0 -1.226406 -1.320024 -1.576897 4 6 0 -0.931383 -1.255373 0.558460 5 1 0 -0.137828 -1.503025 1.256580 6 1 0 -1.783003 -1.886383 0.789241 7 6 0 -1.311709 0.197463 0.704519 8 1 0 -0.505108 0.901738 0.589657 9 6 0 -0.051834 -3.020062 -1.024874 10 1 0 -0.857993 -3.724718 -0.909356 11 6 0 -2.531092 0.635396 0.936011 12 1 0 -3.361131 -0.036444 1.056577 13 1 0 -2.751031 1.682808 1.017797 14 6 0 1.167682 -3.457424 -1.256726 15 1 0 1.997311 -2.785177 -1.377800 16 1 0 1.388149 -4.504743 -1.338321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084750 0.000000 3 H 1.085572 1.752722 0.000000 4 C 1.553017 2.169692 2.156610 0.000000 5 H 2.156636 2.496109 3.040901 1.085556 0.000000 6 H 2.169695 3.058864 2.495831 1.084754 1.752703 7 C 2.528713 2.751541 2.741332 1.508878 2.138791 8 H 2.873726 2.668186 3.185977 2.199047 2.522413 9 C 1.508852 2.138065 2.138803 2.528770 2.741136 10 H 2.199062 3.073479 2.522675 2.873592 3.185252 11 C 3.542488 3.918701 3.441014 2.505318 3.225418 12 H 3.829540 4.448556 3.624888 2.763618 3.546906 13 H 4.419921 4.629540 4.251343 3.486405 4.127394 14 C 2.505238 2.634272 3.225313 3.542597 3.441037 15 H 2.763490 2.445960 3.546641 3.829706 3.625285 16 H 3.486348 3.704986 4.127378 4.420001 4.251167 6 7 8 9 10 6 H 0.000000 7 C 2.138156 0.000000 8 H 3.073510 1.076940 0.000000 9 C 2.751943 3.864007 4.265288 0.000000 10 H 2.668398 4.265437 4.876029 1.076929 0.000000 11 C 2.634492 1.316157 2.072561 4.832614 5.021477 12 H 2.446269 2.092556 3.042214 4.917912 4.871751 13 H 3.705191 2.091899 2.416100 5.794407 6.044737 14 C 3.919272 4.832396 5.020920 1.316153 2.072552 15 H 4.449120 4.917499 4.870968 2.092540 3.042193 16 H 4.630176 5.794235 6.044134 2.091908 2.416113 11 12 13 14 15 11 C 0.000000 12 H 1.074649 0.000000 13 H 1.073375 1.824707 0.000000 14 C 5.936345 6.128998 6.852134 0.000000 15 H 6.128660 6.495739 6.946116 1.074644 0.000000 16 H 6.852303 6.946718 7.808322 1.073379 1.824704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544002 -0.169808 0.527322 2 1 0 0.649262 -1.246860 0.601891 3 1 0 0.210184 0.197219 1.492891 4 6 0 -0.544040 0.170320 -0.527353 5 1 0 -0.210126 -0.196393 -1.492990 6 1 0 -0.649536 1.247371 -0.601681 7 6 0 -1.870198 -0.454017 -0.169276 8 1 0 -1.890085 -1.530770 -0.166437 9 6 0 1.870326 0.454025 0.169087 10 1 0 1.890467 1.530759 0.165408 11 6 0 -2.956497 0.218579 0.146694 12 1 0 -2.975469 1.293030 0.154749 13 1 0 -3.873035 -0.275408 0.407598 14 6 0 2.956430 -0.219078 -0.146460 15 1 0 2.975086 -1.293535 -0.153813 16 1 0 3.873114 0.274468 -0.407696 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9068511 1.3637469 1.3465225 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 213.0908800918 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) = -231.692535278 A.U. after 9 cycles Convg = 0.3013D-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 -0.000030526 0.000030431 0.000051655 2 1 0.000000511 0.000003664 -0.000014718 3 1 0.000018095 -0.000003962 -0.000002395 4 6 0.000017013 -0.000021254 -0.000069779 5 1 -0.000007758 0.000004937 0.000006739 6 1 -0.000002360 0.000003972 0.000013628 7 6 0.000004175 0.000009008 0.000040641 8 1 -0.000001946 -0.000003321 -0.000009371 9 6 0.000005645 -0.000015016 -0.000002401 10 1 -0.000007844 0.000000307 -0.000002710 11 6 0.000011259 -0.000010597 -0.000017462 12 1 -0.000003171 -0.000001278 0.000004688 13 1 -0.000003023 -0.000000495 -0.000001991 14 6 -0.000008152 -0.000001387 0.000008744 15 1 0.000006639 0.000002353 -0.000004627 16 1 0.000001442 0.000002639 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069779 RMS 0.000017111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038831 RMS 0.000007730 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.31D-06 DEPred=-1.33D-06 R= 9.88D-01 SS= 1.41D+00 RLast= 1.23D-02 DXNew= 2.4000D+00 3.6886D-02 Trust test= 9.88D-01 RLast= 1.23D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00238 0.00260 0.01276 0.01689 Eigenvalues --- 0.02680 0.02698 0.02732 0.03998 0.04132 Eigenvalues --- 0.04372 0.05362 0.05408 0.08959 0.09687 Eigenvalues --- 0.12501 0.12703 0.14458 0.15970 0.15998 Eigenvalues --- 0.16000 0.16002 0.16131 0.20585 0.21759 Eigenvalues --- 0.21994 0.23479 0.28300 0.28603 0.31479 Eigenvalues --- 0.31833 0.31856 0.32282 0.33648 0.37090 Eigenvalues --- 0.37223 0.37228 0.37230 0.37231 0.37305 Eigenvalues --- 0.54055 0.58341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.10018767D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08864 -0.06032 -0.01813 -0.01019 Iteration 1 RMS(Cart)= 0.00047656 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04988 0.00001 0.00001 0.00001 0.00002 2.04990 R2 2.05143 -0.00001 0.00002 -0.00006 -0.00004 2.05139 R3 2.93478 -0.00004 -0.00008 -0.00008 -0.00016 2.93461 R4 2.85132 0.00001 -0.00001 0.00008 0.00007 2.85139 R5 2.05140 0.00000 0.00001 -0.00002 0.00000 2.05140 R6 2.04989 0.00000 0.00001 -0.00001 0.00000 2.04989 R7 2.85137 -0.00001 0.00002 -0.00002 0.00000 2.85136 R8 2.03512 0.00000 0.00000 -0.00001 -0.00001 2.03511 R9 2.48718 -0.00001 -0.00001 -0.00001 -0.00002 2.48716 R10 2.03510 0.00001 0.00000 0.00002 0.00002 2.03512 R11 2.48717 0.00000 -0.00001 0.00001 0.00000 2.48717 R12 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 R13 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R14 2.03078 0.00001 0.00000 0.00003 0.00002 2.03080 R15 2.02839 0.00000 0.00000 0.00000 -0.00001 2.02839 A1 1.88010 -0.00001 -0.00001 -0.00010 -0.00012 1.87998 A2 1.90935 0.00001 0.00002 0.00007 0.00008 1.90944 A3 1.91935 0.00000 -0.00003 0.00006 0.00003 1.91938 A4 1.89079 0.00001 0.00005 0.00005 0.00010 1.89089 A5 1.91952 0.00000 -0.00002 -0.00004 -0.00006 1.91946 A6 1.94342 -0.00001 -0.00001 -0.00004 -0.00005 1.94337 A7 1.89084 0.00001 -0.00001 0.00008 0.00007 1.89091 A8 1.90935 0.00001 0.00005 0.00004 0.00009 1.90944 A9 1.94333 0.00000 0.00004 0.00001 0.00004 1.94337 A10 1.88008 0.00000 -0.00003 -0.00005 -0.00008 1.88000 A11 1.91949 -0.00001 -0.00004 0.00000 -0.00003 1.91945 A12 1.91944 -0.00001 -0.00002 -0.00007 -0.00009 1.91935 A13 2.01591 0.00001 0.00001 0.00001 0.00002 2.01593 A14 2.17843 -0.00002 -0.00001 -0.00006 -0.00008 2.17835 A15 2.08871 0.00001 0.00001 0.00004 0.00005 2.08876 A16 2.01598 0.00000 0.00000 -0.00003 -0.00003 2.01595 A17 2.17835 0.00000 0.00000 0.00000 0.00000 2.17835 A18 2.08871 0.00001 0.00000 0.00003 0.00003 2.08874 A19 2.12622 0.00000 -0.00001 0.00001 0.00000 2.12622 A20 2.12695 0.00000 0.00000 0.00002 0.00002 2.12698 A21 2.03000 0.00000 0.00001 -0.00003 -0.00002 2.02998 A22 2.12621 0.00000 -0.00002 0.00003 0.00001 2.12622 A23 2.12697 0.00000 0.00001 0.00001 0.00001 2.12698 A24 2.03000 0.00000 0.00001 -0.00004 -0.00003 2.02998 D1 -1.09689 0.00000 -0.00002 0.00039 0.00037 -1.09652 D2 3.14126 0.00000 0.00000 0.00038 0.00038 -3.14154 D3 1.01605 0.00000 -0.00004 0.00044 0.00040 1.01644 D4 3.14127 0.00000 -0.00004 0.00044 0.00040 -3.14151 D5 1.09624 0.00000 -0.00002 0.00043 0.00041 1.09665 D6 -1.02898 0.00000 -0.00006 0.00049 0.00043 -1.02854 D7 1.02827 0.00000 -0.00004 0.00048 0.00044 1.02871 D8 -1.01676 0.00000 -0.00003 0.00047 0.00045 -1.01631 D9 3.14121 0.00000 -0.00007 0.00053 0.00046 -3.14151 D10 -3.04216 0.00001 0.00008 0.00068 0.00076 -3.04140 D11 0.11752 0.00001 0.00016 0.00047 0.00064 0.11815 D12 -0.97443 0.00000 0.00003 0.00057 0.00060 -0.97383 D13 2.18524 0.00000 0.00012 0.00036 0.00048 2.18573 D14 1.12168 0.00000 0.00008 0.00058 0.00066 1.12234 D15 -2.00183 0.00000 0.00016 0.00038 0.00054 -2.00129 D16 -1.12227 0.00001 -0.00026 0.00040 0.00014 -1.12213 D17 2.00159 0.00000 -0.00033 -0.00017 -0.00049 2.00110 D18 0.97382 0.00001 -0.00027 0.00049 0.00023 0.97405 D19 -2.18550 0.00000 -0.00033 -0.00007 -0.00040 -2.18590 D20 3.04156 0.00000 -0.00034 0.00039 0.00005 3.04162 D21 -0.11776 -0.00001 -0.00041 -0.00017 -0.00058 -0.11834 D22 0.01877 0.00001 0.00002 0.00048 0.00051 0.01928 D23 -3.12614 0.00001 0.00011 0.00024 0.00034 -3.12580 D24 -3.14124 0.00000 -0.00005 -0.00010 -0.00015 -3.14139 D25 -0.00297 0.00000 0.00004 -0.00035 -0.00031 -0.00328 D26 -0.01898 0.00000 -0.00004 -0.00008 -0.00011 -0.01909 D27 3.12594 0.00000 -0.00010 0.00020 0.00011 3.12605 D28 3.14140 0.00000 0.00005 -0.00029 -0.00024 3.14116 D29 0.00313 0.00000 -0.00001 -0.00001 -0.00002 0.00311 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001323 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-2.270653D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0847 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.553 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3162 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3162 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7215 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3978 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.9706 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3342 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.9803 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3497 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3371 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3978 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3445 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7207 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9785 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9757 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5031 -DE/DX = 0.0 ! ! A14 A(4,7,11) 124.815 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6742 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5072 -DE/DX = 0.0 ! ! A17 A(1,9,14) 124.8103 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6745 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8236 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8655 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3106 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8228 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8664 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3105 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -62.8472 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0189 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.2151 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -180.0183 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 62.81 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.956 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 58.9158 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -58.2559 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -180.0219 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -174.3027 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 6.7333 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -55.8307 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) 125.2052 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 64.2675 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -114.6966 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -64.3014 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 114.6827 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 55.7959 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) -125.2201 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 174.2688 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -6.7472 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 1.0757 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -179.1147 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -179.9797 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.1701 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) -1.0874 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) 179.1034 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.9887 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.1795 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432690 -1.567391 -0.878834 2 1 0 0.418719 -0.936147 -1.109738 3 1 0 -1.226406 -1.320024 -1.576897 4 6 0 -0.931383 -1.255373 0.558460 5 1 0 -0.137828 -1.503025 1.256580 6 1 0 -1.783003 -1.886383 0.789241 7 6 0 -1.311709 0.197463 0.704519 8 1 0 -0.505108 0.901738 0.589657 9 6 0 -0.051834 -3.020062 -1.024874 10 1 0 -0.857993 -3.724718 -0.909356 11 6 0 -2.531092 0.635396 0.936011 12 1 0 -3.361131 -0.036444 1.056577 13 1 0 -2.751031 1.682808 1.017797 14 6 0 1.167682 -3.457424 -1.256726 15 1 0 1.997311 -2.785177 -1.377800 16 1 0 1.388149 -4.504743 -1.338321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084750 0.000000 3 H 1.085572 1.752722 0.000000 4 C 1.553017 2.169692 2.156610 0.000000 5 H 2.156636 2.496109 3.040901 1.085556 0.000000 6 H 2.169695 3.058864 2.495831 1.084754 1.752703 7 C 2.528713 2.751541 2.741332 1.508878 2.138791 8 H 2.873726 2.668186 3.185977 2.199047 2.522413 9 C 1.508852 2.138065 2.138803 2.528770 2.741136 10 H 2.199062 3.073479 2.522675 2.873592 3.185252 11 C 3.542488 3.918701 3.441014 2.505318 3.225418 12 H 3.829540 4.448556 3.624888 2.763618 3.546906 13 H 4.419921 4.629540 4.251343 3.486405 4.127394 14 C 2.505238 2.634272 3.225313 3.542597 3.441037 15 H 2.763490 2.445960 3.546641 3.829706 3.625285 16 H 3.486348 3.704986 4.127378 4.420001 4.251167 6 7 8 9 10 6 H 0.000000 7 C 2.138156 0.000000 8 H 3.073510 1.076940 0.000000 9 C 2.751943 3.864007 4.265288 0.000000 10 H 2.668398 4.265437 4.876029 1.076929 0.000000 11 C 2.634492 1.316157 2.072561 4.832614 5.021477 12 H 2.446269 2.092556 3.042214 4.917912 4.871751 13 H 3.705191 2.091899 2.416100 5.794407 6.044737 14 C 3.919272 4.832396 5.020920 1.316153 2.072552 15 H 4.449120 4.917499 4.870968 2.092540 3.042193 16 H 4.630176 5.794235 6.044134 2.091908 2.416113 11 12 13 14 15 11 C 0.000000 12 H 1.074649 0.000000 13 H 1.073375 1.824707 0.000000 14 C 5.936345 6.128998 6.852134 0.000000 15 H 6.128660 6.495739 6.946116 1.074644 0.000000 16 H 6.852303 6.946718 7.808322 1.073379 1.824704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544002 -0.169808 0.527322 2 1 0 0.649262 -1.246860 0.601891 3 1 0 0.210184 0.197219 1.492891 4 6 0 -0.544040 0.170320 -0.527353 5 1 0 -0.210126 -0.196393 -1.492990 6 1 0 -0.649536 1.247371 -0.601681 7 6 0 -1.870198 -0.454017 -0.169276 8 1 0 -1.890085 -1.530770 -0.166437 9 6 0 1.870326 0.454025 0.169087 10 1 0 1.890467 1.530759 0.165408 11 6 0 -2.956497 0.218579 0.146694 12 1 0 -2.975469 1.293030 0.154749 13 1 0 -3.873035 -0.275408 0.407598 14 6 0 2.956430 -0.219078 -0.146460 15 1 0 2.975086 -1.293535 -0.153813 16 1 0 3.873114 0.274468 -0.407696 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9068511 1.3637469 1.3465225 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16819 -11.16798 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56538 -0.52792 -0.49668 -0.48258 Alpha occ. eigenvalues -- -0.46368 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19658 0.28202 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33425 0.34213 0.37389 0.37414 Alpha virt. eigenvalues -- 0.37828 0.39230 0.43778 0.51321 0.53019 Alpha virt. eigenvalues -- 0.60384 0.60432 0.85538 0.90358 0.92873 Alpha virt. eigenvalues -- 0.94067 0.98693 0.99997 1.01557 1.01844 Alpha virt. eigenvalues -- 1.09461 1.10505 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21503 1.27302 1.30308 1.33137 Alpha virt. eigenvalues -- 1.36150 1.36848 1.39496 1.39598 1.42243 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62116 1.66278 1.72139 Alpha virt. eigenvalues -- 1.76261 1.81101 1.98567 2.16357 2.22779 Alpha virt. eigenvalues -- 2.52948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462896 0.391653 0.382646 0.234633 -0.049127 -0.043501 2 H 0.391653 0.499273 -0.022567 -0.043504 -0.001043 0.002813 3 H 0.382646 -0.022567 0.500983 -0.049128 0.003367 -0.001046 4 C 0.234633 -0.043504 -0.049128 5.462884 0.382650 0.391645 5 H -0.049127 -0.001043 0.003367 0.382650 0.500969 -0.022570 6 H -0.043501 0.002813 -0.001046 0.391645 -0.022570 0.499272 7 C -0.082154 -0.000106 0.000962 0.273830 -0.045506 -0.049622 8 H -0.000140 0.001404 0.000209 -0.040154 -0.000552 0.002211 9 C 0.273812 -0.049639 -0.045509 -0.082140 0.000963 -0.000103 10 H -0.040148 0.002211 -0.000551 -0.000140 0.000209 0.001404 11 C 0.000763 0.000182 0.000917 -0.080067 0.000948 0.001784 12 H 0.000056 0.000003 0.000061 -0.001948 0.000057 0.002261 13 H -0.000070 0.000000 -0.000010 0.002627 -0.000059 0.000055 14 C -0.080084 0.001785 0.000948 0.000761 0.000917 0.000182 15 H -0.001948 0.002263 0.000058 0.000056 0.000061 0.000003 16 H 0.002628 0.000055 -0.000059 -0.000070 -0.000010 0.000000 7 8 9 10 11 12 1 C -0.082154 -0.000140 0.273812 -0.040148 0.000763 0.000056 2 H -0.000106 0.001404 -0.049639 0.002211 0.000182 0.000003 3 H 0.000962 0.000209 -0.045509 -0.000551 0.000917 0.000061 4 C 0.273830 -0.040154 -0.082140 -0.000140 -0.080067 -0.001948 5 H -0.045506 -0.000552 0.000963 0.000209 0.000948 0.000057 6 H -0.049622 0.002211 -0.000103 0.001404 0.001784 0.002261 7 C 5.268799 0.398239 0.004457 -0.000032 0.544577 -0.054802 8 H 0.398239 0.459320 -0.000032 0.000000 -0.040988 0.002310 9 C 0.004457 -0.000032 5.268828 0.398238 -0.000055 -0.000001 10 H -0.000032 0.000000 0.398238 0.459312 0.000002 0.000000 11 C 0.544577 -0.040988 -0.000055 0.000002 5.195544 0.399798 12 H -0.054802 0.002310 -0.000001 0.000000 0.399798 0.469526 13 H -0.051143 -0.002116 0.000001 0.000000 0.396012 -0.021667 14 C -0.000055 0.000002 0.544581 -0.040985 0.000000 0.000000 15 H -0.000001 0.000000 -0.054806 0.002310 0.000000 0.000000 16 H 0.000001 0.000000 -0.051142 -0.002115 0.000000 0.000000 13 14 15 16 1 C -0.000070 -0.080084 -0.001948 0.002628 2 H 0.000000 0.001785 0.002263 0.000055 3 H -0.000010 0.000948 0.000058 -0.000059 4 C 0.002627 0.000761 0.000056 -0.000070 5 H -0.000059 0.000917 0.000061 -0.000010 6 H 0.000055 0.000182 0.000003 0.000000 7 C -0.051143 -0.000055 -0.000001 0.000001 8 H -0.002116 0.000002 0.000000 0.000000 9 C 0.000001 0.544581 -0.054806 -0.051142 10 H 0.000000 -0.040985 0.002310 -0.002115 11 C 0.396012 0.000000 0.000000 0.000000 12 H -0.021667 0.000000 0.000000 0.000000 13 H 0.466145 0.000000 0.000000 0.000000 14 C 0.000000 5.195546 0.399801 0.396011 15 H 0.000000 0.399801 0.469528 -0.021667 16 H 0.000000 0.396011 -0.021667 0.466148 Mulliken atomic charges: 1 1 C -0.451913 2 H 0.215216 3 H 0.228719 4 C -0.451936 5 H 0.228724 6 H 0.215212 7 C -0.207444 8 H 0.220288 9 C -0.207454 10 H 0.220286 11 C -0.419418 12 H 0.204344 13 H 0.210224 14 C -0.419410 15 H 0.204342 16 H 0.210220 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007978 4 C -0.007999 7 C 0.012845 9 C 0.012832 11 C -0.004851 14 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.3266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= -0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8991 YY= -36.1950 ZZ= -42.0929 XY= -0.0369 XZ= -1.6276 YZ= 0.2406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1632 YY= 2.8673 ZZ= -3.0305 XY= -0.0369 XZ= -1.6276 YZ= 0.2406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0014 YYY= -0.0005 ZZZ= -0.0010 XYY= -0.0003 XXY= -0.0025 XXZ= -0.0006 XZZ= -0.0001 YZZ= 0.0008 YYZ= -0.0004 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.2172 YYYY= -93.2254 ZZZZ= -87.8114 XXXY= 3.9169 XXXZ= -36.2237 YYYX= -1.7141 YYYZ= 0.1337 ZZZX= -1.0241 ZZZY= 1.3295 XXYY= -183.2161 XXZZ= -217.9118 YYZZ= -33.4081 XXYZ= -1.2237 YYXZ= -0.6201 ZZXY= -0.2027 N-N= 2.130908800918D+02 E-N=-9.643565317222D+02 KE= 2.312826791711D+02 1|1|UNPC-CHWS-LAP69|FOpt|RHF|3-21G|C6H10|MTS110|22-Oct-2012|0||# opt h f/3-21g geom=connectivity||MS_15_hexadiene_anti2l_react||0,1|C,-0.4326 897687,-1.5673905146,-0.878833978|H,0.4187187843,-0.9361469601,-1.1097 382285|H,-1.2264058953,-1.3200241851,-1.5768966658|C,-0.9313825095,-1. 2553728049,0.5584595048|H,-0.1378283957,-1.5030254624,1.2565800175|H,- 1.7830028065,-1.8863831742,0.789241223|C,-1.3117085302,0.1974625634,0. 7045189662|H,-0.5051084497,0.9017375542,0.5896565117|C,-0.051833924,-3 .0200619866,-1.024874085|H,-0.8579930382,-3.7247178528,-0.9093559649|C ,-2.5310918313,0.635395528,0.9360110375|H,-3.3611309424,-0.036444066,1 .056576733|H,-2.7510305827,1.6828079777,1.0177969976|C,1.1676819137,-3 .4574235336,-1.2567258907|H,1.9973113546,-2.7851765881,-1.3777998573|H ,1.3881489617,-4.5047430246,-1.3383205911||Version=EM64W-G09RevC.01|St ate=1-A|HF=-231.6925353|RMSD=3.013e-009|RMSF=1.711e-005|Dipole=0.00000 15,-0.0000195,0.0001145|Quadrupole=1.578667,1.1529295,-2.7315965,0.712 7605,-0.363876,-0.1815955|PG=C01 [X(C6H10)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 2 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 16:09:10 2012.