Entering Link 1 = C:\G09W\l1.exe PID= 15608. 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 13-Mar-2013 ****************************************** %chk=E:\3rdyearcomplab\Module3\1_5hexadiene\app C1\app_c1.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; ---------------- hexadiene app C1 ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.46776 -2.72727 0. C 1.02535 -4.13512 0.00018 H 0.84495 -2.17723 -0.90244 H 0.84135 -2.19669 0.91549 H 0.64817 -4.68515 0.9026 H 0.64811 -4.68535 -0.9021 C -1.07224 -2.72727 0. C -1.78887 -3.84285 0.00014 H -1.52884 -1.72842 -0.00015 H -2.88713 -3.84285 0.00012 H -1.33227 -4.8417 0.00029 C 2.56535 -4.1351 0.00011 C 3.28202 -4.69273 0.96628 H 3.0219 -3.63577 -0.865 H 4.38029 -4.69269 0.96624 H 2.82548 -5.19206 1.83138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,3) 1.1221 estimate D2E/DX2 ! ! R3 R(1,4) 1.1221 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1221 estimate D2E/DX2 ! ! R6 R(2,6) 1.1221 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3929 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4766 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.6065 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2056 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.6417 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4465 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3931 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3904 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.6054 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.0555 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6438 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.643 estimate D2E/DX2 ! ! A13 A(1,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(2,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(2,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9995 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -63.0297 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 58.4834 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 62.1698 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 179.1406 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -59.3463 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -58.4866 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 58.4842 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 179.9973 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -179.9987 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 121.3697 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -58.629 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -120.0877 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 59.9135 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 120.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -59.9987 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -1.3707 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 178.6306 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -118.6333 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 61.3679 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 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 0.467757 -2.727273 0.000000 2 6 0 1.025348 -4.135124 0.000178 3 1 0 0.844951 -2.177235 -0.902436 4 1 0 0.841350 -2.196688 0.915492 5 1 0 0.648173 -4.685148 0.902596 6 1 0 0.648109 -4.685349 -0.902097 7 6 0 -1.072243 -2.727273 0.000000 8 6 0 -1.788867 -3.842846 0.000141 9 1 0 -1.528838 -1.728422 -0.000148 10 1 0 -2.887133 -3.842846 0.000122 11 1 0 -1.332272 -4.841697 0.000293 12 6 0 2.565348 -4.135095 0.000112 13 6 0 3.282024 -4.692730 0.966275 14 1 0 3.021896 -3.635766 -0.864999 15 1 0 4.380290 -4.692693 0.966238 16 1 0 2.825476 -5.192062 1.831384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 H 1.122144 2.163466 0.000000 4 H 1.122149 2.151555 1.818036 0.000000 5 H 2.163447 1.122117 3.096206 2.495980 0.000000 6 H 2.163416 1.122122 2.515826 3.087783 1.804693 7 C 1.540000 2.526249 2.189193 2.186661 2.758221 8 C 2.517311 2.829352 3.244365 3.235080 2.731860 9 H 2.232508 3.509427 2.578842 2.583691 3.781078 10 H 3.535505 3.923383 4.185370 4.177239 3.744639 11 H 2.776850 2.461223 3.557328 3.543769 2.181931 12 C 2.526233 1.540000 2.758183 2.750911 2.189200 13 C 3.566063 2.517311 3.969776 3.491374 2.634631 14 H 2.845560 2.232508 2.620650 3.161626 3.140088 15 H 4.483794 3.535505 4.724203 4.330902 3.732667 16 H 3.871433 2.776850 4.526084 3.707814 2.420797 6 7 8 9 10 6 H 0.000000 7 C 2.758161 0.000000 8 C 2.731793 1.325916 0.000000 9 H 3.781008 1.098263 2.130353 0.000000 10 H 3.744562 2.130336 1.098267 2.513117 0.000000 11 H 2.181894 2.130353 1.098263 3.119474 1.848052 12 C 2.189193 3.900517 4.364011 4.749151 5.460308 13 C 3.229300 4.874048 5.231601 5.732842 6.301925 14 H 2.595740 4.282004 4.892319 5.009501 5.975612 15 H 4.173716 5.875935 6.301911 6.681212 7.380451 16 H 3.531233 4.961992 5.144511 5.857590 6.148805 11 12 13 14 15 11 H 0.000000 12 C 3.961153 0.000000 13 C 4.716677 1.325916 0.000000 14 H 4.600193 1.098263 2.130353 0.000000 15 H 5.795569 2.130336 1.098267 2.513117 0.000000 16 H 4.556591 2.130353 1.098263 3.119474 1.848052 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 0.553281 0.882095 -0.111929 2 6 0 -0.353906 -0.263220 0.285835 3 1 0 0.458479 1.710590 0.638949 4 1 0 0.217098 1.272327 -1.108883 5 1 0 -0.259115 -1.091692 -0.465027 6 1 0 -0.021211 -0.675798 1.274901 7 6 0 2.023778 0.434431 -0.205931 8 6 0 2.411100 -0.809863 0.038542 9 1 0 2.725657 1.229292 -0.491841 10 1 0 3.459802 -1.129115 -0.028479 11 1 0 1.709221 -1.604725 0.324448 12 6 0 -1.824386 0.184486 0.379894 13 6 0 -2.784508 -0.347779 -0.363688 14 1 0 -2.013379 0.980352 1.112738 15 1 0 -3.833192 -0.028480 -0.296622 16 1 0 -2.595515 -1.143648 -1.096529 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6463600 1.5945339 1.4790818 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 214.6833299869 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) = -231.680923527 A.U. after 12 cycles Convg = 0.3772D-08 -V/T = 2.0039 ********************************************************************** 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 -- -11.18121 -11.18031 -11.17796 -11.17482 -11.16586 Alpha occ. eigenvalues -- -11.16461 -1.09741 -1.04427 -0.96716 -0.86255 Alpha occ. eigenvalues -- -0.75916 -0.73147 -0.64931 -0.63467 -0.59830 Alpha occ. eigenvalues -- -0.59030 -0.55767 -0.50275 -0.49243 -0.47725 Alpha occ. eigenvalues -- -0.45593 -0.36442 -0.35925 Alpha virt. eigenvalues -- 0.18750 0.18888 0.27392 0.28509 0.29575 Alpha virt. eigenvalues -- 0.30996 0.32557 0.33638 0.35849 0.37002 Alpha virt. eigenvalues -- 0.37612 0.39612 0.42837 0.51096 0.51954 Alpha virt. eigenvalues -- 0.59819 0.60949 0.88522 0.91180 0.93364 Alpha virt. eigenvalues -- 0.96881 0.97602 0.99215 1.03340 1.06875 Alpha virt. eigenvalues -- 1.08088 1.09965 1.11604 1.12137 1.13881 Alpha virt. eigenvalues -- 1.16437 1.19542 1.26933 1.30901 1.31500 Alpha virt. eigenvalues -- 1.33600 1.37573 1.37846 1.38846 1.40505 Alpha virt. eigenvalues -- 1.42855 1.52647 1.60037 1.64786 1.67818 Alpha virt. eigenvalues -- 1.71550 1.74721 1.99604 2.06781 2.20556 Alpha virt. eigenvalues -- 2.62013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.460628 0.220780 0.382781 0.380269 -0.045545 -0.051095 2 C 0.220780 5.467830 -0.046748 -0.046774 0.390195 0.383620 3 H 0.382781 -0.046748 0.519461 -0.023668 0.003113 -0.002263 4 H 0.380269 -0.046774 -0.023668 0.508979 -0.002275 0.003377 5 H -0.045545 0.390195 0.003113 -0.002275 0.504493 -0.024405 6 H -0.051095 0.383620 -0.002263 0.003377 -0.024405 0.517054 7 C 0.278251 -0.074975 -0.043020 -0.042208 -0.000464 0.000138 8 C -0.077306 -0.013258 0.001137 0.001002 -0.000244 -0.000402 9 H -0.038442 0.002276 -0.000605 -0.000580 0.000001 -0.000009 10 H 0.002491 0.000128 -0.000043 -0.000042 -0.000004 -0.000008 11 H -0.003593 -0.001096 0.000080 0.000087 -0.000030 0.000099 12 C -0.084479 0.288387 -0.000607 -0.000003 -0.045187 -0.042489 13 C 0.001385 -0.081480 0.000179 0.000716 0.002191 0.000421 14 H 0.000010 -0.039584 0.001575 0.000233 0.001832 -0.000040 15 H -0.000071 0.002590 0.000000 -0.000009 0.000067 -0.000055 16 H 0.000102 -0.002407 0.000002 0.000054 0.002151 0.000090 7 8 9 10 11 12 1 C 0.278251 -0.077306 -0.038442 0.002491 -0.003593 -0.084479 2 C -0.074975 -0.013258 0.002276 0.000128 -0.001096 0.288387 3 H -0.043020 0.001137 -0.000605 -0.000043 0.000080 -0.000607 4 H -0.042208 0.001002 -0.000580 -0.000042 0.000087 -0.000003 5 H -0.000464 -0.000244 0.000001 -0.000004 -0.000030 -0.045187 6 H 0.000138 -0.000402 -0.000009 -0.000008 0.000099 -0.042489 7 C 5.240917 0.541719 0.398835 -0.045736 -0.050193 0.004128 8 C 0.541719 5.221616 -0.036158 0.391251 0.398624 0.000133 9 H 0.398835 -0.036158 0.453378 -0.002080 0.001741 -0.000034 10 H -0.045736 0.391251 -0.002080 0.468711 -0.023049 -0.000001 11 H -0.050193 0.398624 0.001741 -0.023049 0.466598 0.000149 12 C 0.004128 0.000133 -0.000034 -0.000001 0.000149 5.244853 13 C -0.000045 -0.000001 0.000000 0.000000 -0.000005 0.545922 14 H -0.000042 -0.000003 0.000000 0.000000 -0.000002 0.392999 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.048087 16 H -0.000004 -0.000001 0.000000 0.000000 0.000000 -0.051458 13 14 15 16 1 C 0.001385 0.000010 -0.000071 0.000102 2 C -0.081480 -0.039584 0.002590 -0.002407 3 H 0.000179 0.001575 0.000000 0.000002 4 H 0.000716 0.000233 -0.000009 0.000054 5 H 0.002191 0.001832 0.000067 0.002151 6 H 0.000421 -0.000040 -0.000055 0.000090 7 C -0.000045 -0.000042 0.000000 -0.000004 8 C -0.000001 -0.000003 0.000000 -0.000001 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000005 -0.000002 0.000000 0.000000 12 C 0.545922 0.392999 -0.048087 -0.051458 13 C 5.191520 -0.034395 0.390373 0.397135 14 H -0.034395 0.457370 -0.001814 0.001892 15 H 0.390373 -0.001814 0.475116 -0.023140 16 H 0.397135 0.001892 -0.023140 0.471569 Mulliken atomic charges: 1 1 C -0.426167 2 C -0.449482 3 H 0.208626 4 H 0.220842 5 H 0.214111 6 H 0.215966 7 C -0.207304 8 C -0.428110 9 H 0.221677 10 H 0.208382 11 H 0.210590 12 C -0.204226 13 C -0.413917 14 H 0.219966 15 H 0.205030 16 H 0.204016 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003301 2 C -0.019405 7 C 0.014373 8 C -0.009138 12 C 0.015740 13 C -0.004871 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 838.7050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0597 Y= 0.2461 Z= 0.0277 Tot= 0.2547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6787 YY= -37.9915 ZZ= -40.7550 XY= -0.1605 XZ= 0.0179 YZ= 0.9276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4630 YY= 1.1502 ZZ= -1.6132 XY= -0.1605 XZ= 0.0179 YZ= 0.9276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2860 YYY= -0.2259 ZZZ= 0.6229 XYY= 3.9347 XXY= 1.3480 XXZ= -4.0451 XZZ= -3.2175 YZZ= 0.9538 YYZ= 0.0892 XYZ= -5.6603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -868.7906 YYYY= -156.5403 ZZZZ= -82.2521 XXXY= -9.6200 XXXZ= 1.4164 YYYX= -0.3785 YYYZ= 2.4558 ZZZX= 0.6340 ZZZY= 1.4715 XXYY= -177.2725 XXZZ= -182.6580 YYZZ= -37.6944 XXYZ= 5.7111 YYXZ= 1.0150 ZZXY= 1.9584 N-N= 2.146833299869D+02 E-N=-9.671306166559D+02 KE= 2.307802890237D+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 -0.003499082 0.023403658 0.001783522 2 6 0.009087680 -0.031500387 0.000774139 3 1 -0.008641193 -0.008258604 0.019540359 4 1 -0.008312507 -0.007663108 -0.020554502 5 1 0.010980647 0.011313770 -0.019607139 6 1 0.010295986 0.011286088 0.017834669 7 6 0.005632820 0.002727714 -0.000842093 8 6 -0.011700935 -0.003371493 0.000011008 9 1 0.002377106 -0.017287758 0.000078806 10 1 0.017258572 0.003078005 0.000070666 11 1 -0.008989382 0.018537714 -0.000067876 12 6 -0.008378121 -0.003321234 0.001588227 13 6 0.009293148 -0.000445501 0.001888458 14 1 -0.002541632 -0.008181405 0.014218249 15 1 -0.017003825 0.001377574 -0.002064251 16 1 0.004140717 0.008304968 -0.014652243 ------------------------------------------------------------------- Cartesian Forces: Max 0.031500387 RMS 0.011335876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025244109 RMS 0.010119359 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 0.00577 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04192 Eigenvalues --- 0.04243 0.05481 0.05528 0.09048 0.09102 Eigenvalues --- 0.12667 0.12697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.30927 Eigenvalues --- 0.31347 0.31347 0.31350 0.31350 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-2.30013801D-02 EMin= 2.36824099D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15483299 RMS(Int)= 0.00644113 Iteration 2 RMS(Cart)= 0.00982771 RMS(Int)= 0.00047088 Iteration 3 RMS(Cart)= 0.00002853 RMS(Int)= 0.00047059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.01623 0.00000 0.04884 0.04884 2.91035 R2 2.12055 -0.02267 0.00000 -0.06737 -0.06737 2.05318 R3 2.12055 -0.02316 0.00000 -0.06883 -0.06883 2.05172 R4 2.91018 -0.00458 0.00000 -0.01486 -0.01486 2.89532 R5 2.12049 -0.02500 0.00000 -0.07431 -0.07431 2.04619 R6 2.12050 -0.02334 0.00000 -0.06935 -0.06935 2.05115 R7 2.91018 -0.01449 0.00000 -0.04702 -0.04702 2.86316 R8 2.50562 -0.01350 0.00000 -0.02150 -0.02150 2.48412 R9 2.07542 -0.01671 0.00000 -0.04620 -0.04620 2.02922 R10 2.07542 -0.01726 0.00000 -0.04771 -0.04771 2.02771 R11 2.07542 -0.02060 0.00000 -0.05694 -0.05694 2.01848 R12 2.50562 -0.01662 0.00000 -0.02647 -0.02647 2.47915 R13 2.07542 -0.01598 0.00000 -0.04416 -0.04416 2.03125 R14 2.07542 -0.01700 0.00000 -0.04700 -0.04700 2.02842 R15 2.07542 -0.01704 0.00000 -0.04710 -0.04710 2.02832 A1 1.90927 -0.00505 0.00000 -0.00912 -0.00870 1.90057 A2 1.89327 -0.00462 0.00000 -0.00339 -0.00355 1.88972 A3 1.94790 0.02524 0.00000 0.11455 0.11388 2.06178 A4 1.88854 0.00142 0.00000 -0.03063 -0.03202 1.85652 A5 1.91361 -0.00922 0.00000 -0.04183 -0.04320 1.87041 A6 1.91020 -0.00837 0.00000 -0.03339 -0.03539 1.87481 A7 1.90927 0.00167 0.00000 0.01563 0.01558 1.92485 A8 1.90922 0.00100 0.00000 0.00851 0.00842 1.91764 A9 1.94788 0.00027 0.00000 -0.00068 -0.00064 1.94724 A10 1.86847 0.00055 0.00000 0.00809 0.00780 1.87628 A11 1.91365 -0.00173 0.00000 -0.01407 -0.01408 1.89956 A12 1.91363 -0.00173 0.00000 -0.01699 -0.01701 1.89662 A13 2.14180 0.02273 0.00000 0.09352 0.09352 2.23531 A14 1.99956 -0.00615 0.00000 -0.01826 -0.01826 1.98129 A15 2.14183 -0.01658 0.00000 -0.07526 -0.07526 2.06658 A16 2.14180 -0.00458 0.00000 -0.02504 -0.02504 2.11675 A17 2.14183 0.00278 0.00000 0.01518 0.01518 2.15701 A18 1.99956 0.00181 0.00000 0.00986 0.00986 2.00942 A19 2.14180 0.00658 0.00000 0.02708 0.02707 2.16887 A20 1.99956 0.00139 0.00000 0.01202 0.01201 2.01157 A21 2.14183 -0.00797 0.00000 -0.03910 -0.03911 2.10272 A22 2.14180 -0.00119 0.00000 -0.00650 -0.00650 2.13530 A23 2.14183 -0.00276 0.00000 -0.01509 -0.01509 2.12674 A24 1.99956 0.00395 0.00000 0.02159 0.02159 2.02115 D1 3.14158 -0.00285 0.00000 -0.03256 -0.03304 3.10854 D2 -1.10008 -0.00065 0.00000 -0.00895 -0.00932 -1.10940 D3 1.02073 -0.00198 0.00000 -0.02502 -0.02545 0.99527 D4 1.08507 0.00094 0.00000 0.01131 0.01179 1.09686 D5 3.12659 0.00314 0.00000 0.03492 0.03551 -3.12108 D6 -1.03579 0.00181 0.00000 0.01885 0.01938 -1.01641 D7 -1.02078 -0.00134 0.00000 -0.01634 -0.01650 -1.03728 D8 1.02074 0.00085 0.00000 0.00727 0.00722 1.02796 D9 3.14155 -0.00048 0.00000 -0.00880 -0.00891 3.13263 D10 0.00000 0.00025 0.00000 0.00296 0.00309 0.00309 D11 -3.14157 0.00019 0.00000 0.00141 0.00152 -3.14005 D12 2.11830 0.00425 0.00000 0.03849 0.03733 2.15563 D13 -1.02327 0.00419 0.00000 0.03694 0.03576 -0.98751 D14 -2.09593 -0.00453 0.00000 -0.04372 -0.04266 -2.13859 D15 1.04569 -0.00458 0.00000 -0.04527 -0.04423 1.00146 D16 2.09440 -0.00002 0.00000 -0.00651 -0.00658 2.08782 D17 -1.04718 0.00027 0.00000 0.00135 0.00139 -1.04579 D18 -0.02392 -0.00113 0.00000 -0.01619 -0.01619 -0.04011 D19 3.11769 -0.00083 0.00000 -0.00833 -0.00823 3.10947 D20 -2.07054 0.00023 0.00000 -0.00781 -0.00790 -2.07844 D21 1.07107 0.00053 0.00000 0.00005 0.00007 1.07114 D22 -3.14157 -0.00009 0.00000 -0.00199 -0.00197 3.13964 D23 0.00003 -0.00009 0.00000 -0.00189 -0.00188 -0.00185 D24 0.00000 -0.00003 0.00000 -0.00031 -0.00033 -0.00034 D25 -3.14159 -0.00003 0.00000 -0.00022 -0.00024 3.14136 D26 -3.14157 0.00030 0.00000 0.00687 0.00680 -3.13477 D27 0.00003 0.00028 0.00000 0.00639 0.00632 0.00635 D28 0.00000 -0.00002 0.00000 -0.00162 -0.00155 -0.00156 D29 -3.14159 -0.00005 0.00000 -0.00211 -0.00204 3.13956 Item Value Threshold Converged? Maximum Force 0.025244 0.000450 NO RMS Force 0.010119 0.000300 NO Maximum Displacement 0.630424 0.001800 NO RMS Displacement 0.151248 0.001200 NO Predicted change in Energy=-1.249611D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440428 -2.838991 0.018851 2 6 0 1.097780 -4.231718 0.009595 3 1 0 0.802892 -2.273173 -0.834930 4 1 0 0.779108 -2.308569 0.903579 5 1 0 0.777113 -4.803925 0.871103 6 1 0 0.792350 -4.777998 -0.877217 7 6 0 -1.089608 -2.762174 -0.004339 8 6 0 -1.950848 -3.754990 -0.028834 9 1 0 -1.468374 -1.757397 0.002331 10 1 0 -3.008559 -3.574837 -0.041674 11 1 0 -1.665878 -4.784373 -0.037370 12 6 0 2.609699 -4.134106 0.022338 13 6 0 3.374060 -4.631000 0.965709 14 1 0 3.042416 -3.609662 -0.810195 15 1 0 4.443288 -4.538463 0.946713 16 1 0 2.965501 -5.156867 1.807492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540093 0.000000 3 H 1.086495 2.153156 0.000000 4 H 1.085724 2.144590 1.739033 0.000000 5 H 2.168099 1.082795 3.052199 2.495568 0.000000 6 H 2.164840 1.085424 2.505204 3.044584 1.748579 7 C 1.532139 2.635227 2.123808 2.126540 2.901688 8 C 2.561158 3.085916 3.229343 3.227102 3.058091 9 H 2.194002 3.564753 2.475012 2.483387 3.883079 10 H 3.527129 4.158863 4.104966 4.104066 4.083519 11 H 2.867786 2.818766 3.610686 3.604573 2.606513 12 C 2.526474 1.515120 2.731763 2.731344 2.127776 13 C 3.565675 2.501006 3.925883 3.483005 2.604418 14 H 2.837532 2.200140 2.608118 3.122888 3.063433 15 H 4.446574 3.487794 4.643089 4.289582 3.676551 16 H 3.866236 2.752583 4.469336 3.702726 2.406332 6 7 8 9 10 6 H 0.000000 7 C 2.892616 0.000000 8 C 3.048185 1.314541 0.000000 9 H 3.874082 1.073818 2.055269 0.000000 10 H 4.073406 2.084271 1.073020 2.382686 0.000000 11 H 2.597743 2.102966 1.068133 3.033672 1.807149 12 C 2.127570 3.945603 4.576564 4.720151 5.646388 13 C 3.175408 4.935367 5.487364 5.712693 6.547376 14 H 2.536197 4.294329 5.056118 4.943512 6.099682 15 H 4.088208 5.888349 6.515405 6.601056 7.578622 16 H 3.474735 5.045909 5.432112 5.871477 6.450707 11 12 13 14 15 11 H 0.000000 12 C 4.325156 0.000000 13 C 5.141077 1.311908 0.000000 14 H 4.913780 1.074893 2.075320 0.000000 15 H 6.192803 2.092851 1.073393 2.431427 0.000000 16 H 4.999194 2.087920 1.073338 3.041717 1.818576 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 0.537008 0.787345 -0.084301 2 6 0 -0.440689 -0.339715 0.297443 3 1 0 0.441845 1.594788 0.636430 4 1 0 0.229507 1.194702 -1.042581 5 1 0 -0.388232 -1.143353 -0.426337 6 1 0 -0.168784 -0.752463 1.263803 7 6 0 2.027227 0.446733 -0.187644 8 6 0 2.608512 -0.715937 0.008125 9 1 0 2.640977 1.285905 -0.456316 10 1 0 3.670047 -0.832707 -0.096190 11 1 0 2.078846 -1.603437 0.277764 12 6 0 -1.868556 0.161984 0.368753 13 6 0 -2.848958 -0.291739 -0.375592 14 1 0 -2.044232 0.945327 1.083531 15 1 0 -3.849221 0.090950 -0.303514 16 1 0 -2.698019 -1.071744 -1.097301 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8661056 1.4912668 1.4055526 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 214.0337702306 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) = -231.689799469 A.U. after 13 cycles Convg = 0.2215D-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 -0.006844995 0.005346361 0.000538131 2 6 -0.001632141 -0.005119866 -0.000145450 3 1 0.001135418 0.000503354 -0.000530482 4 1 0.000933439 0.000639336 0.000381170 5 1 -0.002095594 0.000235969 0.000875222 6 1 -0.001877669 0.000766401 -0.001042465 7 6 0.009840104 -0.004293059 -0.000134147 8 6 -0.001039690 -0.000661782 -0.000054480 9 1 0.000313992 0.002473264 0.000091642 10 1 -0.000443131 0.001197179 -0.000009743 11 1 0.003449306 -0.003465818 0.000026062 12 6 -0.007048390 0.003502280 -0.002567737 13 6 0.004412119 -0.001356922 0.003667971 14 1 0.001685716 0.000319963 -0.000748763 15 1 0.000048236 0.000270042 -0.001051225 16 1 -0.000836718 -0.000356702 0.000704294 ------------------------------------------------------------------- Cartesian Forces: Max 0.009840104 RMS 0.002799400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014118960 RMS 0.003010649 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.88D-03 DEPred=-1.25D-02 R= 7.10D-01 SS= 1.41D+00 RLast= 2.96D-01 DXNew= 5.0454D-01 8.8753D-01 Trust test= 7.10D-01 RLast= 2.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00577 0.01427 0.01436 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.03547 Eigenvalues --- 0.04210 0.05421 0.05461 0.09204 0.10198 Eigenvalues --- 0.12687 0.13365 0.15757 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21550 0.21962 Eigenvalues --- 0.22007 0.25321 0.26662 0.28693 0.30971 Eigenvalues --- 0.31347 0.31348 0.31350 0.32496 0.33762 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.38249 Eigenvalues --- 0.60412 0.61325 RFO step: Lambda=-1.38120357D-03 EMin= 2.36803900D-03 Quartic linear search produced a step of -0.16706. Iteration 1 RMS(Cart)= 0.05358552 RMS(Int)= 0.00064641 Iteration 2 RMS(Cart)= 0.00097773 RMS(Int)= 0.00006494 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00006494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91035 -0.00156 -0.00816 0.00667 -0.00149 2.90886 R2 2.05318 0.00106 0.01125 -0.01217 -0.00092 2.05226 R3 2.05172 0.00091 0.01150 -0.01288 -0.00138 2.05034 R4 2.89532 -0.01234 0.00248 -0.03915 -0.03667 2.85865 R5 2.04619 0.00119 0.01241 -0.01336 -0.00095 2.04524 R6 2.05115 0.00099 0.01159 -0.01278 -0.00120 2.04996 R7 2.86316 -0.00158 0.00785 -0.01501 -0.00716 2.85601 R8 2.48412 0.00093 0.00359 -0.00358 0.00001 2.48413 R9 2.02922 0.00220 0.00772 -0.00490 0.00282 2.03204 R10 2.02771 0.00064 0.00797 -0.00907 -0.00110 2.02662 R11 2.01848 0.00426 0.00951 -0.00225 0.00726 2.02574 R12 2.47915 0.00505 0.00442 0.00095 0.00538 2.48452 R13 2.03125 0.00141 0.00738 -0.00638 0.00100 2.03226 R14 2.02842 0.00009 0.00785 -0.01025 -0.00240 2.02602 R15 2.02832 0.00105 0.00787 -0.00793 -0.00006 2.02825 A1 1.90057 0.00348 0.00145 0.00618 0.00749 1.90806 A2 1.88972 0.00375 0.00059 0.01103 0.01171 1.90143 A3 2.06178 -0.01412 -0.01902 -0.03175 -0.05068 2.01109 A4 1.85652 -0.00195 0.00535 -0.00109 0.00424 1.86076 A5 1.87041 0.00491 0.00722 0.00723 0.01447 1.88488 A6 1.87481 0.00482 0.00591 0.01084 0.01705 1.89186 A7 1.92485 -0.00041 -0.00260 -0.00442 -0.00696 1.91789 A8 1.91764 -0.00047 -0.00141 -0.00850 -0.00987 1.90777 A9 1.94724 -0.00331 0.00011 -0.01346 -0.01335 1.93389 A10 1.87628 -0.00012 -0.00130 0.00505 0.00361 1.87989 A11 1.89956 0.00241 0.00235 0.01378 0.01605 1.91562 A12 1.89662 0.00207 0.00284 0.00859 0.01130 1.90792 A13 2.23531 -0.00659 -0.01562 -0.00428 -0.01990 2.21541 A14 1.98129 0.00211 0.00305 0.00216 0.00521 1.98650 A15 2.06658 0.00448 0.01257 0.00212 0.01469 2.08127 A16 2.11675 0.00012 0.00418 -0.00477 -0.00058 2.11617 A17 2.15701 -0.00248 -0.00254 -0.00954 -0.01208 2.14493 A18 2.00942 0.00236 -0.00165 0.01431 0.01266 2.02208 A19 2.16887 0.00137 -0.00452 0.01111 0.00659 2.17545 A20 2.01157 0.00054 -0.00201 0.00630 0.00429 2.01585 A21 2.10272 -0.00192 0.00653 -0.01738 -0.01085 2.09188 A22 2.13530 -0.00109 0.00109 -0.00702 -0.00593 2.12936 A23 2.12674 0.00007 0.00252 -0.00289 -0.00037 2.12637 A24 2.02115 0.00102 -0.00361 0.00991 0.00630 2.02745 D1 3.10854 0.00116 0.00552 0.00063 0.00621 3.11475 D2 -1.10940 0.00048 0.00156 -0.00109 0.00048 -1.10891 D3 0.99527 0.00060 0.00425 -0.00479 -0.00048 0.99479 D4 1.09686 -0.00037 -0.00197 -0.00723 -0.00927 1.08759 D5 -3.12108 -0.00105 -0.00593 -0.00894 -0.01500 -3.13608 D6 -1.01641 -0.00093 -0.00324 -0.01265 -0.01597 -1.03238 D7 -1.03728 0.00026 0.00276 -0.00798 -0.00516 -1.04244 D8 1.02796 -0.00043 -0.00121 -0.00970 -0.01089 1.01708 D9 3.13263 -0.00030 0.00149 -0.01341 -0.01185 3.12078 D10 0.00309 0.00008 -0.00052 -0.00115 -0.00171 0.00139 D11 -3.14005 0.00008 -0.00025 -0.00142 -0.00171 3.14143 D12 2.15563 -0.00128 -0.00624 -0.00966 -0.01581 2.13983 D13 -0.98751 -0.00128 -0.00597 -0.00993 -0.01581 -1.00332 D14 -2.13859 0.00113 0.00713 -0.00227 0.00481 -2.13378 D15 1.00146 0.00113 0.00739 -0.00254 0.00481 1.00626 D16 2.08782 -0.00003 0.00110 -0.03063 -0.02951 2.05831 D17 -1.04579 -0.00012 -0.00023 -0.03484 -0.03509 -1.08088 D18 -0.04011 0.00099 0.00270 -0.02570 -0.02288 -0.06300 D19 3.10947 0.00090 0.00137 -0.02991 -0.02846 3.08101 D20 -2.07844 -0.00134 0.00132 -0.04407 -0.04283 -2.12127 D21 1.07114 -0.00143 -0.00001 -0.04828 -0.04840 1.02274 D22 3.13964 0.00001 0.00033 0.00009 0.00041 3.14005 D23 -0.00185 0.00001 0.00031 0.00011 0.00042 -0.00142 D24 -0.00034 0.00002 0.00006 0.00037 0.00042 0.00009 D25 3.14136 0.00002 0.00004 0.00040 0.00044 -3.14139 D26 -3.13477 -0.00031 -0.00114 -0.00859 -0.00970 3.13872 D27 0.00635 -0.00014 -0.00106 -0.00426 -0.00529 0.00106 D28 -0.00156 -0.00021 0.00026 -0.00406 -0.00382 -0.00538 D29 3.13956 -0.00004 0.00034 0.00027 0.00059 3.14015 Item Value Threshold Converged? Maximum Force 0.014119 0.000450 NO RMS Force 0.003011 0.000300 NO Maximum Displacement 0.227009 0.001800 NO RMS Displacement 0.053993 0.001200 NO Predicted change in Energy=-1.012834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449855 -2.805408 0.030154 2 6 0 1.062239 -4.217551 0.013095 3 1 0 0.819266 -2.243189 -0.822407 4 1 0 0.792260 -2.283690 0.917725 5 1 0 0.721062 -4.777223 0.874329 6 1 0 0.727994 -4.742731 -0.875294 7 6 0 -1.061865 -2.757834 0.001820 8 6 0 -1.883890 -3.783040 -0.033665 9 1 0 -1.465280 -1.761147 0.014582 10 1 0 -2.947062 -3.643322 -0.050152 11 1 0 -1.545750 -4.800187 -0.047836 12 6 0 2.571969 -4.147976 0.014383 13 6 0 3.341637 -4.631328 0.964413 14 1 0 3.013676 -3.659977 -0.836080 15 1 0 4.410537 -4.560671 0.920719 16 1 0 2.934716 -5.122970 1.827364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539303 0.000000 3 H 1.086009 2.157592 0.000000 4 H 1.084994 2.151990 1.740813 0.000000 5 H 2.161999 1.082293 3.051211 2.494927 0.000000 6 H 2.156483 1.084790 2.501767 3.043999 1.749977 7 C 1.512734 2.577347 2.117277 2.121668 2.831613 8 C 2.531048 2.978366 3.209409 3.211693 2.932342 9 H 2.181391 3.524525 2.480336 2.487008 3.823084 10 H 3.499656 4.050708 4.091696 4.094864 3.949117 11 H 2.822706 2.672973 3.568123 3.568103 2.447316 12 C 2.511196 1.511333 2.720367 2.731108 2.135724 13 C 3.545311 2.504371 3.906186 3.465964 2.626179 14 H 2.837927 2.200021 2.612071 3.147172 3.070801 15 H 4.422788 3.486060 4.615890 4.275112 3.696116 16 H 3.843903 2.759986 4.448545 3.671385 2.434765 6 7 8 9 10 6 H 0.000000 7 C 2.812959 0.000000 8 C 2.907110 1.314546 0.000000 9 H 3.806859 1.075311 2.065336 0.000000 10 H 3.923722 2.083448 1.072440 2.396342 0.000000 11 H 2.420310 2.099479 1.071974 3.040746 1.817144 12 C 2.132018 3.890682 4.471037 4.690025 5.542431 13 C 3.198134 4.881332 5.387197 5.678607 6.446180 14 H 2.529473 4.257461 4.964390 4.938647 6.012350 15 H 4.101211 5.834533 6.413686 6.571427 7.477859 16 H 3.509781 4.989904 5.336460 5.826491 6.348995 11 12 13 14 15 11 H 0.000000 12 C 4.169516 0.000000 13 C 4.993968 1.314753 0.000000 14 H 4.765478 1.075423 2.071921 0.000000 15 H 6.039274 2.090955 1.072123 2.418432 0.000000 16 H 4.867766 2.090239 1.073304 3.039822 1.821053 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 0.538118 0.817794 -0.085669 2 6 0 -0.405028 -0.341566 0.282860 3 1 0 0.439667 1.609303 0.651376 4 1 0 0.225224 1.237984 -1.035801 5 1 0 -0.334128 -1.124513 -0.460999 6 1 0 -0.100723 -0.762617 1.235165 7 6 0 2.002376 0.451100 -0.184907 8 6 0 2.534295 -0.735526 0.007473 9 1 0 2.640352 1.277181 -0.443497 10 1 0 3.590621 -0.893876 -0.088597 11 1 0 1.953851 -1.598633 0.266814 12 6 0 -1.834050 0.140092 0.382994 13 6 0 -2.819843 -0.281205 -0.378121 14 1 0 -2.020899 0.881167 1.139586 15 1 0 -3.820270 0.088335 -0.268424 16 1 0 -2.668900 -1.018460 -1.143401 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5951404 1.5416757 1.4477144 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4705369053 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) = -231.690887259 A.U. after 11 cycles Convg = 0.4926D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002909028 0.000239854 -0.000070346 2 6 0.002632323 -0.000037715 0.000005852 3 1 0.001347331 0.000418894 -0.000730774 4 1 0.001163511 0.000274912 0.000776403 5 1 -0.000456103 -0.000223507 0.001107544 6 1 -0.000460355 0.000108701 -0.001041654 7 6 0.001954140 0.001014934 0.000091853 8 6 -0.001313581 -0.001301094 -0.000072415 9 1 -0.001412035 0.000693193 0.000021414 10 1 -0.000783507 0.000227033 -0.000041553 11 1 0.000450903 -0.000474314 0.000036842 12 6 -0.001971486 -0.001178790 -0.000545393 13 6 0.000739645 -0.000153318 0.000775739 14 1 0.000579178 0.000428217 -0.000846490 15 1 0.000954780 0.000550568 -0.000144948 16 1 -0.000515717 -0.000587568 0.000677924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002909028 RMS 0.000967667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002239059 RMS 0.000676455 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.09D-03 DEPred=-1.01D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.4853D-01 3.7824D-01 Trust test= 1.07D+00 RLast= 1.26D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00577 0.01429 0.01435 Eigenvalues --- 0.03069 0.03069 0.03069 0.03084 0.03829 Eigenvalues --- 0.04297 0.05496 0.05517 0.08812 0.09652 Eigenvalues --- 0.12597 0.13080 0.15441 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16230 0.21532 0.21989 Eigenvalues --- 0.22106 0.25057 0.28005 0.29445 0.31344 Eigenvalues --- 0.31347 0.31350 0.31600 0.33246 0.33844 Eigenvalues --- 0.33875 0.33875 0.33875 0.34182 0.36020 Eigenvalues --- 0.60399 0.60873 RFO step: Lambda=-1.58765361D-04 EMin= 2.35871872D-03 Quartic linear search produced a step of 0.01070. Iteration 1 RMS(Cart)= 0.01991329 RMS(Int)= 0.00020657 Iteration 2 RMS(Cart)= 0.00038985 RMS(Int)= 0.00001340 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90886 0.00160 -0.00002 0.00517 0.00515 2.91401 R2 2.05226 0.00125 -0.00001 0.00366 0.00365 2.05590 R3 2.05034 0.00113 -0.00001 0.00327 0.00326 2.05360 R4 2.85865 0.00111 -0.00039 0.00216 0.00177 2.86042 R5 2.04524 0.00114 -0.00001 0.00329 0.00328 2.04852 R6 2.04996 0.00094 -0.00001 0.00268 0.00266 2.05262 R7 2.85601 -0.00026 -0.00008 -0.00135 -0.00143 2.85458 R8 2.48413 0.00224 0.00000 0.00358 0.00358 2.48772 R9 2.03204 0.00117 0.00003 0.00338 0.00341 2.03545 R10 2.02662 0.00081 -0.00001 0.00214 0.00213 2.02875 R11 2.02574 0.00059 0.00008 0.00186 0.00194 2.02767 R12 2.48452 0.00171 0.00006 0.00294 0.00300 2.48752 R13 2.03226 0.00110 0.00001 0.00310 0.00311 2.03537 R14 2.02602 0.00099 -0.00003 0.00263 0.00261 2.02863 R15 2.02825 0.00101 0.00000 0.00278 0.00278 2.03103 A1 1.90806 -0.00045 0.00008 -0.00443 -0.00436 1.90370 A2 1.90143 -0.00046 0.00013 -0.00475 -0.00462 1.89681 A3 2.01109 -0.00028 -0.00054 -0.00209 -0.00262 2.00847 A4 1.86076 -0.00014 0.00005 -0.00353 -0.00354 1.85722 A5 1.88488 0.00071 0.00015 0.00779 0.00793 1.89281 A6 1.89186 0.00065 0.00018 0.00698 0.00716 1.89901 A7 1.91789 -0.00060 -0.00007 -0.00431 -0.00439 1.91351 A8 1.90777 -0.00064 -0.00011 -0.00519 -0.00530 1.90248 A9 1.93389 0.00111 -0.00014 0.00403 0.00389 1.93778 A10 1.87989 0.00043 0.00004 0.00340 0.00342 1.88331 A11 1.91562 -0.00017 0.00017 0.00130 0.00148 1.91710 A12 1.90792 -0.00016 0.00012 0.00073 0.00086 1.90878 A13 2.21541 -0.00040 -0.00021 -0.00227 -0.00249 2.21292 A14 1.98650 0.00126 0.00006 0.00760 0.00766 1.99416 A15 2.08127 -0.00087 0.00016 -0.00533 -0.00517 2.07610 A16 2.11617 0.00002 -0.00001 -0.00001 -0.00001 2.11616 A17 2.14493 -0.00029 -0.00013 -0.00225 -0.00238 2.14255 A18 2.02208 0.00027 0.00014 0.00226 0.00239 2.02448 A19 2.17545 0.00054 0.00007 0.00281 0.00284 2.17829 A20 2.01585 -0.00013 0.00005 -0.00012 -0.00012 2.01573 A21 2.09188 -0.00041 -0.00012 -0.00273 -0.00289 2.08899 A22 2.12936 -0.00034 -0.00006 -0.00234 -0.00241 2.12695 A23 2.12637 0.00001 0.00000 0.00000 0.00000 2.12636 A24 2.02745 0.00032 0.00007 0.00235 0.00242 2.02986 D1 3.11475 -0.00027 0.00007 -0.00869 -0.00863 3.10613 D2 -1.10891 -0.00048 0.00001 -0.01019 -0.01018 -1.11909 D3 0.99479 -0.00039 -0.00001 -0.01010 -0.01010 0.98469 D4 1.08759 0.00041 -0.00010 0.00064 0.00053 1.08812 D5 -3.13608 0.00020 -0.00016 -0.00086 -0.00102 -3.13710 D6 -1.03238 0.00029 -0.00017 -0.00077 -0.00094 -1.03332 D7 -1.04244 0.00011 -0.00006 -0.00338 -0.00344 -1.04588 D8 1.01708 -0.00010 -0.00012 -0.00488 -0.00499 1.01209 D9 3.12078 -0.00001 -0.00013 -0.00478 -0.00491 3.11587 D10 0.00139 -0.00002 -0.00002 -0.00172 -0.00174 -0.00036 D11 3.14143 -0.00002 -0.00002 -0.00158 -0.00160 3.13983 D12 2.13983 -0.00026 -0.00017 -0.00296 -0.00314 2.13668 D13 -1.00332 -0.00026 -0.00017 -0.00281 -0.00300 -1.00632 D14 -2.13378 0.00027 0.00005 0.00055 0.00062 -2.13316 D15 1.00626 0.00027 0.00005 0.00069 0.00076 1.00702 D16 2.05831 -0.00021 -0.00032 -0.04749 -0.04781 2.01049 D17 -1.08088 0.00005 -0.00038 -0.02932 -0.02969 -1.11057 D18 -0.06300 -0.00008 -0.00024 -0.04559 -0.04584 -0.10884 D19 3.08101 0.00019 -0.00030 -0.02742 -0.02772 3.05329 D20 -2.12127 -0.00041 -0.00046 -0.05091 -0.05138 -2.17265 D21 1.02274 -0.00014 -0.00052 -0.03275 -0.03326 0.98948 D22 3.14005 0.00003 0.00000 0.00095 0.00096 3.14101 D23 -0.00142 0.00003 0.00000 0.00111 0.00111 -0.00031 D24 0.00009 0.00003 0.00000 0.00079 0.00080 0.00089 D25 -3.14139 0.00003 0.00000 0.00095 0.00095 -3.14044 D26 3.13872 0.00046 -0.00010 0.01954 0.01943 -3.12503 D27 0.00106 0.00028 -0.00006 0.01404 0.01397 0.01503 D28 -0.00538 0.00019 -0.00004 0.00064 0.00061 -0.00477 D29 3.14015 0.00001 0.00001 -0.00487 -0.00485 3.13529 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.075850 0.001800 NO RMS Displacement 0.019965 0.001200 NO Predicted change in Energy=-8.180103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452351 -2.806507 0.038161 2 6 0 1.059270 -4.223730 0.006762 3 1 0 0.832187 -2.238256 -0.808257 4 1 0 0.803037 -2.297442 0.931933 5 1 0 0.714648 -4.786721 0.866645 6 1 0 0.715625 -4.735934 -0.887322 7 6 0 -1.060186 -2.755557 0.009335 8 6 0 -1.882851 -3.782150 -0.039150 9 1 0 -1.469944 -1.759719 0.033469 10 1 0 -2.947180 -3.642585 -0.055672 11 1 0 -1.541460 -4.799081 -0.064213 12 6 0 2.568772 -4.166925 0.002555 13 6 0 3.340374 -4.618488 0.968720 14 1 0 3.012699 -3.700116 -0.860635 15 1 0 4.410051 -4.540240 0.923160 16 1 0 2.933972 -5.084794 1.847660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542030 0.000000 3 H 1.087938 2.158223 0.000000 4 H 1.086718 2.152251 1.741440 0.000000 5 H 2.162506 1.084031 3.051850 2.491704 0.000000 6 H 2.156043 1.086200 2.501646 3.043612 1.754702 7 C 1.513670 2.578300 2.125355 2.129004 2.830309 8 C 2.532000 2.975428 3.216607 3.218906 2.928588 9 H 2.188837 3.531145 2.497461 2.502564 3.824836 10 H 3.502092 4.048860 4.101481 4.104742 3.945720 11 H 2.820658 2.664556 3.570102 3.570318 2.440629 12 C 2.516196 1.510576 2.718990 2.734325 2.137422 13 C 3.534104 2.506917 3.887693 3.438996 2.633089 14 H 2.856878 2.200553 2.625720 3.172286 3.073312 15 H 4.410492 3.488223 4.593261 4.247443 3.704045 16 H 3.824045 2.764931 4.424271 3.626124 2.444716 6 7 8 9 10 6 H 0.000000 7 C 2.807026 0.000000 8 C 2.895026 1.316443 0.000000 9 H 3.805578 1.077115 2.065428 0.000000 10 H 3.911930 2.086095 1.073568 2.394861 0.000000 11 H 2.403316 2.100720 1.072998 3.041772 1.820332 12 C 2.133027 3.893757 4.468415 4.701789 5.541124 13 C 3.216830 4.873999 5.384918 5.673308 6.444774 14 H 2.519956 4.270530 4.964672 4.965748 6.014269 15 H 4.118850 5.826119 6.411034 6.564845 7.476145 16 H 3.538770 4.975749 5.334671 5.808777 6.347487 11 12 13 14 15 11 H 0.000000 12 C 4.159096 0.000000 13 C 4.993182 1.316341 0.000000 14 H 4.752091 1.077070 2.072998 0.000000 15 H 6.038409 2.092173 1.073502 2.416677 0.000000 16 H 4.875077 2.092909 1.074774 3.042761 1.824843 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 0.533778 0.818991 -0.078331 2 6 0 -0.402771 -0.351586 0.282891 3 1 0 0.425103 1.604217 0.666798 4 1 0 0.209012 1.245623 -1.023565 5 1 0 -0.328285 -1.124480 -0.473555 6 1 0 -0.085507 -0.779211 1.229627 7 6 0 2.000073 0.458396 -0.183905 8 6 0 2.534822 -0.730447 -0.000281 9 1 0 2.641875 1.285142 -0.438382 10 1 0 3.592390 -0.886624 -0.098805 11 1 0 1.953320 -1.595709 0.253695 12 6 0 -1.834513 0.115798 0.399120 13 6 0 -2.815560 -0.264266 -0.391988 14 1 0 -2.028102 0.825344 1.185979 15 1 0 -3.814904 0.110120 -0.275567 16 1 0 -2.659879 -0.965738 -1.191263 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5397630 1.5417931 1.4508354 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3458035434 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) = -231.690963574 A.U. after 11 cycles Convg = 0.1422D-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 -0.000229514 0.000618841 -0.000003951 2 6 0.000675771 -0.001187664 -0.000138236 3 1 -0.000079408 -0.000034556 0.000092601 4 1 -0.000072653 -0.000090135 -0.000043319 5 1 0.000049525 0.000041945 -0.000103030 6 1 -0.000053449 0.000062802 0.000156545 7 6 0.000202469 0.000384813 -0.000015795 8 6 0.000058453 -0.000230348 -0.000000335 9 1 -0.000054204 -0.000260278 -0.000016550 10 1 0.000146185 0.000042025 0.000017008 11 1 -0.000178701 0.000229304 0.000001341 12 6 -0.000121296 0.000635567 0.000447338 13 6 -0.000269433 0.000278180 -0.000022266 14 1 0.000014303 -0.000307923 -0.000069766 15 1 -0.000101733 -0.000097493 -0.000108518 16 1 0.000013686 -0.000085081 -0.000193065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187664 RMS 0.000280239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000688525 RMS 0.000172238 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.63D-05 DEPred=-8.18D-05 R= 9.33D-01 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 8.4853D-01 3.1853D-01 Trust test= 9.33D-01 RLast= 1.06D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00220 0.00238 0.00574 0.01426 0.01557 Eigenvalues --- 0.03013 0.03069 0.03069 0.03169 0.03836 Eigenvalues --- 0.04295 0.05506 0.05519 0.08529 0.09602 Eigenvalues --- 0.12614 0.13072 0.14841 0.15999 0.16000 Eigenvalues --- 0.16000 0.16089 0.16148 0.21664 0.21982 Eigenvalues --- 0.22852 0.24982 0.27605 0.29235 0.31334 Eigenvalues --- 0.31347 0.31349 0.31668 0.33170 0.33825 Eigenvalues --- 0.33865 0.33875 0.33875 0.34903 0.36245 Eigenvalues --- 0.60633 0.61923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.38855104D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95454 0.04546 Iteration 1 RMS(Cart)= 0.00672294 RMS(Int)= 0.00003221 Iteration 2 RMS(Cart)= 0.00004029 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91401 0.00069 -0.00023 0.00293 0.00270 2.91671 R2 2.05590 -0.00012 -0.00017 0.00009 -0.00007 2.05583 R3 2.05360 -0.00010 -0.00015 0.00008 -0.00007 2.05353 R4 2.86042 -0.00017 -0.00008 -0.00065 -0.00073 2.85969 R5 2.04852 -0.00012 -0.00015 0.00003 -0.00012 2.04840 R6 2.05262 -0.00014 -0.00012 -0.00013 -0.00025 2.05237 R7 2.85458 -0.00045 0.00007 -0.00183 -0.00176 2.85281 R8 2.48772 -0.00005 -0.00016 0.00042 0.00025 2.48797 R9 2.03545 -0.00022 -0.00016 -0.00015 -0.00031 2.03515 R10 2.02875 -0.00014 -0.00010 -0.00015 -0.00024 2.02851 R11 2.02767 -0.00027 -0.00009 -0.00049 -0.00058 2.02709 R12 2.48752 -0.00048 -0.00014 -0.00031 -0.00045 2.48708 R13 2.03537 -0.00007 -0.00014 0.00021 0.00007 2.03544 R14 2.02863 -0.00010 -0.00012 0.00001 -0.00011 2.02852 R15 2.03103 -0.00013 -0.00013 0.00000 -0.00013 2.03090 A1 1.90370 -0.00005 0.00020 -0.00047 -0.00027 1.90343 A2 1.89681 -0.00011 0.00021 -0.00122 -0.00101 1.89580 A3 2.00847 0.00034 0.00012 0.00074 0.00086 2.00933 A4 1.85722 0.00006 0.00016 -0.00024 -0.00008 1.85714 A5 1.89281 -0.00014 -0.00036 0.00066 0.00030 1.89311 A6 1.89901 -0.00011 -0.00033 0.00046 0.00014 1.89915 A7 1.91351 0.00013 0.00020 -0.00063 -0.00043 1.91307 A8 1.90248 0.00012 0.00024 -0.00025 0.00000 1.90247 A9 1.93778 -0.00049 -0.00018 -0.00179 -0.00196 1.93582 A10 1.88331 -0.00009 -0.00016 0.00052 0.00037 1.88368 A11 1.91710 0.00013 -0.00007 0.00051 0.00044 1.91754 A12 1.90878 0.00021 -0.00004 0.00170 0.00166 1.91045 A13 2.21292 0.00012 0.00011 0.00005 0.00016 2.21308 A14 1.99416 0.00009 -0.00035 0.00179 0.00144 1.99560 A15 2.07610 -0.00021 0.00024 -0.00184 -0.00161 2.07450 A16 2.11616 -0.00015 0.00000 -0.00090 -0.00090 2.11526 A17 2.14255 0.00017 0.00011 0.00058 0.00069 2.14324 A18 2.02448 -0.00002 -0.00011 0.00032 0.00021 2.02469 A19 2.17829 -0.00016 -0.00013 -0.00016 -0.00030 2.17799 A20 2.01573 0.00012 0.00001 0.00064 0.00063 2.01636 A21 2.08899 0.00005 0.00013 -0.00032 -0.00020 2.08879 A22 2.12695 -0.00005 0.00011 -0.00071 -0.00061 2.12635 A23 2.12636 -0.00002 0.00000 -0.00012 -0.00013 2.12623 A24 2.02986 0.00007 -0.00011 0.00084 0.00073 2.03059 D1 3.10613 -0.00006 0.00039 -0.00349 -0.00310 3.10303 D2 -1.11909 -0.00002 0.00046 -0.00337 -0.00291 -1.12200 D3 0.98469 0.00001 0.00046 -0.00253 -0.00207 0.98262 D4 1.08812 -0.00004 -0.00002 -0.00228 -0.00230 1.08581 D5 -3.13710 0.00000 0.00005 -0.00216 -0.00211 -3.13921 D6 -1.03332 0.00003 0.00004 -0.00132 -0.00128 -1.03460 D7 -1.04588 -0.00004 0.00016 -0.00246 -0.00231 -1.04818 D8 1.01209 0.00000 0.00023 -0.00234 -0.00212 1.00997 D9 3.11587 0.00003 0.00022 -0.00151 -0.00128 3.11459 D10 -0.00036 -0.00001 0.00008 0.00239 0.00247 0.00211 D11 3.13983 -0.00002 0.00007 0.00192 0.00199 -3.14136 D12 2.13668 0.00005 0.00014 0.00280 0.00294 2.13963 D13 -1.00632 0.00004 0.00014 0.00233 0.00247 -1.00385 D14 -2.13316 -0.00001 -0.00003 0.00311 0.00308 -2.13008 D15 1.00702 -0.00002 -0.00003 0.00264 0.00261 1.00963 D16 2.01049 0.00004 0.00217 -0.01319 -0.01102 1.99948 D17 -1.11057 -0.00013 0.00135 -0.02233 -0.02098 -1.13155 D18 -0.10884 0.00011 0.00208 -0.01156 -0.00947 -0.11831 D19 3.05329 -0.00006 0.00126 -0.02070 -0.01944 3.03385 D20 -2.17265 0.00002 0.00234 -0.01352 -0.01118 -2.18383 D21 0.98948 -0.00016 0.00151 -0.02266 -0.02115 0.96833 D22 3.14101 -0.00001 -0.00004 -0.00045 -0.00049 3.14052 D23 -0.00031 -0.00001 -0.00005 -0.00014 -0.00019 -0.00050 D24 0.00089 -0.00001 -0.00004 0.00003 0.00000 0.00088 D25 -3.14044 0.00000 -0.00004 0.00034 0.00030 -3.14014 D26 -3.12503 -0.00020 -0.00088 -0.00690 -0.00778 -3.13282 D27 0.01503 0.00005 -0.00064 0.00030 -0.00034 0.01470 D28 -0.00477 -0.00002 -0.00003 0.00261 0.00258 -0.00220 D29 3.13529 0.00023 0.00022 0.00980 0.01002 -3.13787 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.027515 0.001800 NO RMS Displacement 0.006722 0.001200 NO Predicted change in Energy=-7.821581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452711 -2.808240 0.041428 2 6 0 1.059871 -4.226781 0.004585 3 1 0 0.834582 -2.236379 -0.801587 4 1 0 0.802906 -2.304098 0.938135 5 1 0 0.715584 -4.792283 0.862872 6 1 0 0.715606 -4.735668 -0.890993 7 6 0 -1.059342 -2.755486 0.010874 8 6 0 -1.883389 -3.780995 -0.040606 9 1 0 -1.469356 -1.759976 0.036850 10 1 0 -2.947266 -3.639062 -0.057654 11 1 0 -1.544105 -4.798264 -0.067418 12 6 0 2.568340 -4.167381 0.000894 13 6 0 3.339674 -4.610724 0.970750 14 1 0 3.012947 -3.714676 -0.869475 15 1 0 4.409477 -4.537121 0.921841 16 1 0 2.933127 -5.071109 1.852656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543456 0.000000 3 H 1.087900 2.159252 0.000000 4 H 1.086683 2.152732 1.741328 0.000000 5 H 2.163399 1.083967 3.052414 2.490854 0.000000 6 H 2.157198 1.086069 2.503716 3.043988 1.754779 7 C 1.513281 2.579886 2.125209 2.128739 2.832808 8 C 2.531866 2.977171 3.217499 3.217971 2.931490 9 H 2.189343 3.533151 2.497613 2.504308 3.827684 10 H 3.501419 4.050486 4.101626 4.103355 3.948893 11 H 2.821226 2.666921 3.572172 3.569378 2.443700 12 C 2.514914 1.509643 2.716370 2.732582 2.136870 13 C 3.528050 2.505671 3.879972 3.428816 2.632575 14 H 2.864642 2.200167 2.633485 3.184566 3.072481 15 H 4.406830 3.486765 4.587318 4.241935 3.703165 16 H 3.814916 2.763574 4.414135 3.609783 2.444364 6 7 8 9 10 6 H 0.000000 7 C 2.808011 0.000000 8 C 2.896434 1.316576 0.000000 9 H 3.806534 1.076953 2.064447 0.000000 10 H 3.913264 2.085585 1.073439 2.392513 0.000000 11 H 2.405928 2.100968 1.072692 3.040996 1.820084 12 C 2.133316 3.892766 4.468658 4.701052 5.541161 13 C 3.219849 4.869765 5.384392 5.667955 6.444173 14 H 2.514093 4.275347 4.966440 4.973260 6.015722 15 H 4.119523 5.823406 6.410786 6.561739 7.475800 16 H 3.543660 4.969313 5.333634 5.800225 6.346579 11 12 13 14 15 11 H 0.000000 12 C 4.161116 0.000000 13 C 4.996425 1.316104 0.000000 14 H 4.752281 1.077107 2.072699 0.000000 15 H 6.040858 2.091562 1.073447 2.415683 0.000000 16 H 4.879214 2.092561 1.074705 3.042413 1.825148 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 0.531817 0.817436 -0.076124 2 6 0 -0.403595 -0.356312 0.283842 3 1 0 0.421037 1.601599 0.669759 4 1 0 0.205499 1.244066 -1.020784 5 1 0 -0.329245 -1.126713 -0.475065 6 1 0 -0.084308 -0.786013 1.228806 7 6 0 1.998625 0.460808 -0.182489 8 6 0 2.536358 -0.727509 -0.003274 9 1 0 2.639652 1.288886 -0.433885 10 1 0 3.594285 -0.879773 -0.102659 11 1 0 1.957749 -1.595337 0.247233 12 6 0 -1.834141 0.111289 0.401780 13 6 0 -2.813059 -0.257813 -0.396726 14 1 0 -2.031553 0.804023 1.202598 15 1 0 -3.813561 0.111231 -0.273888 16 1 0 -2.655587 -0.949355 -1.204169 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5414095 1.5420517 1.4521580 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3634161735 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) = -231.690968861 A.U. after 9 cycles Convg = 0.7983D-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 -0.000020308 0.000223108 -0.000025327 2 6 -0.000065960 -0.000111143 0.000098282 3 1 -0.000064724 -0.000061678 0.000071577 4 1 -0.000056895 -0.000069661 -0.000040649 5 1 0.000006927 0.000047573 -0.000066786 6 1 0.000045971 0.000033453 0.000114339 7 6 -0.000116155 -0.000023615 -0.000017006 8 6 0.000146795 0.000093079 0.000024298 9 1 0.000089138 -0.000061626 -0.000013165 10 1 0.000026238 -0.000016774 0.000004137 11 1 -0.000058614 0.000023325 -0.000013434 12 6 0.000188924 -0.000275735 -0.000295701 13 6 -0.000037326 -0.000141055 -0.000104783 14 1 -0.000056321 0.000124538 0.000177723 15 1 -0.000063100 0.000093321 0.000099891 16 1 0.000035411 0.000122889 -0.000013397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295701 RMS 0.000102697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000183737 RMS 0.000064422 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.29D-06 DEPred=-7.82D-06 R= 6.76D-01 SS= 1.41D+00 RLast= 4.34D-02 DXNew= 8.4853D-01 1.3022D-01 Trust test= 6.76D-01 RLast= 4.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00214 0.00240 0.00564 0.01423 0.01916 Eigenvalues --- 0.03006 0.03069 0.03070 0.03820 0.03901 Eigenvalues --- 0.04382 0.05503 0.05546 0.08327 0.09587 Eigenvalues --- 0.12624 0.13067 0.15060 0.16000 0.16000 Eigenvalues --- 0.16019 0.16029 0.16155 0.21845 0.21957 Eigenvalues --- 0.22522 0.25057 0.26039 0.29154 0.31341 Eigenvalues --- 0.31347 0.31358 0.32006 0.33106 0.33846 Eigenvalues --- 0.33874 0.33875 0.33908 0.35275 0.35701 Eigenvalues --- 0.60784 0.61731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.34284566D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75390 0.24305 0.00305 Iteration 1 RMS(Cart)= 0.00177577 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91671 0.00012 -0.00068 0.00129 0.00061 2.91732 R2 2.05583 -0.00011 0.00001 -0.00029 -0.00029 2.05555 R3 2.05353 -0.00008 0.00001 -0.00023 -0.00022 2.05331 R4 2.85969 -0.00009 0.00018 -0.00060 -0.00043 2.85926 R5 2.04840 -0.00008 0.00002 -0.00023 -0.00021 2.04819 R6 2.05237 -0.00012 0.00005 -0.00039 -0.00034 2.05204 R7 2.85281 0.00006 0.00044 -0.00051 -0.00008 2.85274 R8 2.48797 -0.00015 -0.00007 -0.00010 -0.00018 2.48779 R9 2.03515 -0.00009 0.00007 -0.00032 -0.00026 2.03489 R10 2.02851 -0.00003 0.00005 -0.00016 -0.00010 2.02840 R11 2.02709 -0.00004 0.00014 -0.00030 -0.00016 2.02693 R12 2.48708 -0.00008 0.00010 -0.00027 -0.00017 2.48690 R13 2.03544 -0.00011 -0.00003 -0.00023 -0.00025 2.03518 R14 2.02852 -0.00006 0.00002 -0.00018 -0.00016 2.02836 R15 2.03090 -0.00008 0.00002 -0.00022 -0.00020 2.03070 A1 1.90343 -0.00002 0.00008 -0.00006 0.00002 1.90345 A2 1.89580 -0.00004 0.00026 -0.00050 -0.00024 1.89556 A3 2.00933 0.00012 -0.00020 0.00056 0.00036 2.00969 A4 1.85714 0.00004 0.00003 0.00026 0.00029 1.85743 A5 1.89311 -0.00006 -0.00010 -0.00013 -0.00023 1.89288 A6 1.89915 -0.00004 -0.00006 -0.00015 -0.00020 1.89895 A7 1.91307 0.00001 0.00012 -0.00011 0.00001 1.91308 A8 1.90247 0.00004 0.00002 0.00012 0.00013 1.90261 A9 1.93582 -0.00008 0.00047 -0.00112 -0.00064 1.93517 A10 1.88368 -0.00002 -0.00010 0.00007 -0.00004 1.88364 A11 1.91754 0.00005 -0.00011 0.00048 0.00037 1.91790 A12 1.91045 0.00001 -0.00041 0.00059 0.00018 1.91063 A13 2.21308 0.00004 -0.00003 0.00014 0.00011 2.21320 A14 1.99560 -0.00008 -0.00038 0.00018 -0.00020 1.99541 A15 2.07450 0.00004 0.00041 -0.00033 0.00008 2.07458 A16 2.11526 -0.00002 0.00022 -0.00041 -0.00019 2.11506 A17 2.14324 0.00006 -0.00016 0.00052 0.00036 2.14360 A18 2.02469 -0.00004 -0.00006 -0.00010 -0.00016 2.02453 A19 2.17799 -0.00008 0.00007 -0.00043 -0.00036 2.17762 A20 2.01636 0.00004 -0.00016 0.00035 0.00020 2.01656 A21 2.08879 0.00004 0.00006 0.00005 0.00010 2.08889 A22 2.12635 0.00005 0.00016 0.00001 0.00017 2.12652 A23 2.12623 -0.00001 0.00003 -0.00010 -0.00007 2.12616 A24 2.03059 -0.00004 -0.00019 0.00010 -0.00009 2.03051 D1 3.10303 0.00000 0.00079 -0.00180 -0.00101 3.10202 D2 -1.12200 0.00001 0.00075 -0.00172 -0.00097 -1.12297 D3 0.98262 -0.00001 0.00054 -0.00160 -0.00106 0.98155 D4 1.08581 -0.00001 0.00057 -0.00181 -0.00125 1.08457 D5 -3.13921 0.00000 0.00052 -0.00172 -0.00120 -3.14042 D6 -1.03460 -0.00002 0.00032 -0.00161 -0.00129 -1.03589 D7 -1.04818 0.00000 0.00058 -0.00162 -0.00104 -1.04923 D8 1.00997 0.00000 0.00054 -0.00153 -0.00100 1.00898 D9 3.11459 -0.00002 0.00033 -0.00142 -0.00109 3.11350 D10 0.00211 0.00000 -0.00060 0.00184 0.00124 0.00335 D11 -3.14136 0.00000 -0.00049 0.00167 0.00118 -3.14019 D12 2.13963 0.00001 -0.00071 0.00206 0.00135 2.14097 D13 -1.00385 0.00001 -0.00060 0.00188 0.00128 -1.00257 D14 -2.13008 0.00000 -0.00076 0.00222 0.00146 -2.12862 D15 1.00963 0.00000 -0.00064 0.00204 0.00140 1.01103 D16 1.99948 -0.00006 0.00286 -0.00468 -0.00182 1.99766 D17 -1.13155 0.00008 0.00525 -0.00161 0.00364 -1.12790 D18 -0.11831 -0.00006 0.00247 -0.00413 -0.00166 -0.11997 D19 3.03385 0.00008 0.00487 -0.00106 0.00380 3.03765 D20 -2.18383 -0.00006 0.00291 -0.00485 -0.00195 -2.18577 D21 0.96833 0.00007 0.00531 -0.00179 0.00352 0.97185 D22 3.14052 0.00000 0.00012 -0.00028 -0.00016 3.14036 D23 -0.00050 -0.00001 0.00004 -0.00034 -0.00030 -0.00080 D24 0.00088 0.00000 0.00000 -0.00010 -0.00010 0.00079 D25 -3.14014 -0.00001 -0.00008 -0.00016 -0.00024 -3.14037 D26 -3.13282 0.00018 0.00186 0.00320 0.00506 -3.12776 D27 0.01470 -0.00002 0.00004 0.00132 0.00136 0.01606 D28 -0.00220 0.00004 -0.00064 0.00002 -0.00062 -0.00282 D29 -3.13787 -0.00016 -0.00245 -0.00186 -0.00432 3.14100 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008142 0.001800 NO RMS Displacement 0.001776 0.001200 NO Predicted change in Energy=-1.724265D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453058 -2.809444 0.041754 2 6 0 1.059736 -4.228527 0.004263 3 1 0 0.835423 -2.237297 -0.800647 4 1 0 0.803052 -2.306350 0.938987 5 1 0 0.715742 -4.794020 0.862531 6 1 0 0.714925 -4.737102 -0.891066 7 6 0 -1.058716 -2.755478 0.010660 8 6 0 -1.883643 -3.780177 -0.040465 9 1 0 -1.467677 -1.759664 0.035952 10 1 0 -2.947303 -3.637070 -0.057799 11 1 0 -1.545683 -4.797810 -0.066824 12 6 0 2.568149 -4.168780 -0.000306 13 6 0 3.339650 -4.610466 0.970049 14 1 0 3.012155 -3.712733 -0.869069 15 1 0 4.409163 -4.532813 0.923022 16 1 0 2.933335 -5.070513 1.852109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543781 0.000000 3 H 1.087748 2.159443 0.000000 4 H 1.086566 2.152756 1.741305 0.000000 5 H 2.163612 1.083853 3.052427 2.490375 0.000000 6 H 2.157450 1.085891 2.504340 3.043914 1.754521 7 C 1.513056 2.580263 2.124734 2.128306 2.833732 8 C 2.531650 2.977667 3.217402 3.217114 2.932589 9 H 2.188902 3.533285 2.496458 2.504106 3.828559 10 H 3.501046 4.050930 4.101244 4.102385 3.950118 11 H 2.821410 2.667836 3.572729 3.568695 2.444946 12 C 2.514593 1.509603 2.715421 2.732487 2.137013 13 C 3.526730 2.505319 3.877943 3.426987 2.632517 14 H 2.862605 2.200157 2.630542 3.182312 3.072642 15 H 4.404249 3.486455 4.583890 4.238092 3.703141 16 H 3.813344 2.762942 4.411968 3.607283 2.444061 6 7 8 9 10 6 H 0.000000 7 C 2.808157 0.000000 8 C 2.896857 1.316483 0.000000 9 H 3.806344 1.076816 2.064302 0.000000 10 H 3.913606 2.085342 1.073384 2.392224 0.000000 11 H 2.406951 2.101015 1.072608 3.040885 1.819872 12 C 2.133280 3.892518 4.468901 4.700324 5.541320 13 C 3.220088 4.868987 5.384543 5.666568 6.444357 14 H 2.515369 4.273435 4.965880 4.970154 6.014899 15 H 4.120685 5.821429 6.410474 6.558544 7.475424 16 H 3.543659 4.968581 5.333862 5.799056 6.347000 11 12 13 14 15 11 H 0.000000 12 C 4.162178 0.000000 13 C 4.997668 1.316012 0.000000 14 H 4.753407 1.076973 2.072567 0.000000 15 H 6.042369 2.091504 1.073360 2.415731 0.000000 16 H 4.880397 2.092349 1.074599 3.042136 1.824936 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 0.531232 0.816676 -0.075968 2 6 0 -0.403790 -0.357821 0.283964 3 1 0 0.419871 1.600744 0.669707 4 1 0 0.204869 1.242670 -1.020766 5 1 0 -0.329617 -1.127723 -0.475303 6 1 0 -0.084031 -0.787912 1.228387 7 6 0 1.998167 0.461446 -0.182041 8 6 0 2.536903 -0.726487 -0.003975 9 1 0 2.638363 1.290355 -0.432225 10 1 0 3.594969 -0.877459 -0.103250 11 1 0 1.959400 -1.595239 0.245521 12 6 0 -1.834100 0.110149 0.402780 13 6 0 -2.812729 -0.257009 -0.396826 14 1 0 -2.030406 0.805196 1.201681 15 1 0 -3.812199 0.115406 -0.276547 16 1 0 -2.655312 -0.947759 -1.204816 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5455530 1.5421668 1.4523819 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3755622121 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) = -231.690970481 A.U. after 9 cycles Convg = 0.1562D-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 0.000043830 0.000019000 -0.000009949 2 6 -0.000097076 -0.000002006 -0.000027322 3 1 0.000009782 -0.000016148 0.000009537 4 1 0.000006281 -0.000012649 0.000005629 5 1 0.000011124 0.000007954 -0.000000278 6 1 -0.000027489 0.000001294 0.000004448 7 6 -0.000083416 -0.000082051 -0.000011688 8 6 0.000035584 0.000072713 0.000007964 9 1 0.000030725 0.000025557 0.000000314 10 1 -0.000026523 -0.000018347 -0.000000050 11 1 0.000000808 -0.000025454 -0.000003835 12 6 0.000076834 0.000069632 -0.000026753 13 6 0.000022781 0.000020192 0.000023743 14 1 -0.000025212 -0.000016363 0.000005444 15 1 0.000010380 -0.000027753 0.000020332 16 1 0.000011586 -0.000015571 0.000002464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097076 RMS 0.000033388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000097410 RMS 0.000021786 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 1 2 3 4 5 6 DE= -1.62D-06 DEPred=-1.72D-06 R= 9.39D-01 SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2966D-02 Trust test= 9.39D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00240 0.00547 0.01423 0.01931 Eigenvalues --- 0.03010 0.03068 0.03069 0.03823 0.04035 Eigenvalues --- 0.04578 0.05503 0.05539 0.08307 0.09581 Eigenvalues --- 0.12680 0.13071 0.15190 0.15972 0.16001 Eigenvalues --- 0.16001 0.16129 0.16153 0.21276 0.21879 Eigenvalues --- 0.22076 0.25228 0.27686 0.28837 0.31332 Eigenvalues --- 0.31347 0.31370 0.31862 0.33086 0.33811 Eigenvalues --- 0.33874 0.33875 0.33878 0.35229 0.36176 Eigenvalues --- 0.60769 0.62354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.67290708D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90461 0.06645 0.02037 0.00857 Iteration 1 RMS(Cart)= 0.00043551 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91732 -0.00004 -0.00018 0.00004 -0.00014 2.91718 R2 2.05555 -0.00001 0.00000 -0.00004 -0.00005 2.05550 R3 2.05331 0.00000 -0.00001 0.00000 0.00000 2.05331 R4 2.85926 0.00004 0.00005 0.00011 0.00015 2.85942 R5 2.04819 -0.00001 0.00000 -0.00002 -0.00003 2.04816 R6 2.05204 0.00000 0.00002 -0.00001 0.00001 2.05204 R7 2.85274 0.00010 0.00007 0.00027 0.00034 2.85308 R8 2.48779 -0.00003 -0.00002 -0.00004 -0.00006 2.48773 R9 2.03489 0.00001 0.00000 0.00002 0.00002 2.03491 R10 2.02840 0.00002 0.00000 0.00007 0.00007 2.02847 R11 2.02693 0.00002 0.00002 0.00005 0.00006 2.02700 R12 2.48690 0.00007 0.00000 0.00009 0.00009 2.48700 R13 2.03518 -0.00002 0.00000 -0.00007 -0.00007 2.03511 R14 2.02836 0.00001 0.00000 0.00002 0.00002 2.02837 R15 2.03070 0.00000 0.00000 0.00001 0.00001 2.03070 A1 1.90345 -0.00001 0.00004 -0.00014 -0.00010 1.90335 A2 1.89556 -0.00001 0.00009 -0.00019 -0.00010 1.89545 A3 2.00969 0.00001 -0.00004 0.00011 0.00007 2.00976 A4 1.85743 0.00000 0.00000 0.00004 0.00004 1.85748 A5 1.89288 0.00001 -0.00006 0.00010 0.00005 1.89293 A6 1.89895 0.00001 -0.00005 0.00009 0.00004 1.89899 A7 1.91308 0.00001 0.00005 -0.00005 0.00000 1.91309 A8 1.90261 -0.00001 0.00003 -0.00005 -0.00002 1.90259 A9 1.93517 -0.00003 0.00008 -0.00022 -0.00013 1.93504 A10 1.88364 0.00000 -0.00004 0.00003 0.00000 1.88364 A11 1.91790 0.00000 -0.00006 -0.00001 -0.00007 1.91783 A12 1.91063 0.00003 -0.00007 0.00030 0.00022 1.91085 A13 2.21320 0.00002 0.00001 0.00011 0.00011 2.21331 A14 1.99541 -0.00005 -0.00009 -0.00022 -0.00031 1.99509 A15 2.07458 0.00003 0.00008 0.00012 0.00020 2.07478 A16 2.11506 0.00002 0.00004 0.00010 0.00014 2.11521 A17 2.14360 0.00000 -0.00003 0.00003 0.00000 2.14359 A18 2.02453 -0.00002 -0.00001 -0.00013 -0.00014 2.02439 A19 2.17762 0.00000 0.00002 -0.00005 -0.00003 2.17759 A20 2.01656 -0.00002 -0.00004 -0.00007 -0.00010 2.01646 A21 2.08889 0.00002 0.00002 0.00012 0.00014 2.08903 A22 2.12652 0.00003 0.00002 0.00019 0.00021 2.12673 A23 2.12616 0.00000 0.00001 -0.00003 -0.00002 2.12615 A24 2.03051 -0.00003 -0.00003 -0.00016 -0.00020 2.03031 D1 3.10202 -0.00001 0.00026 -0.00082 -0.00056 3.10145 D2 -1.12297 -0.00001 0.00026 -0.00084 -0.00058 -1.12354 D3 0.98155 0.00000 0.00025 -0.00064 -0.00039 0.98116 D4 1.08457 0.00000 0.00018 -0.00069 -0.00050 1.08406 D5 -3.14042 0.00000 0.00018 -0.00070 -0.00052 -3.14093 D6 -1.03589 0.00001 0.00017 -0.00050 -0.00033 -1.03623 D7 -1.04923 -0.00001 0.00020 -0.00072 -0.00053 -1.04975 D8 1.00898 -0.00001 0.00020 -0.00074 -0.00054 1.00844 D9 3.11350 0.00001 0.00018 -0.00054 -0.00036 3.11314 D10 0.00335 0.00000 -0.00017 0.00035 0.00018 0.00353 D11 -3.14019 0.00000 -0.00016 0.00027 0.00011 -3.14007 D12 2.14097 -0.00001 -0.00019 0.00032 0.00013 2.14110 D13 -1.00257 -0.00001 -0.00017 0.00024 0.00007 -1.00250 D14 -2.12862 0.00001 -0.00023 0.00046 0.00023 -2.12839 D15 1.01103 0.00001 -0.00022 0.00038 0.00017 1.01120 D16 1.99766 0.00001 0.00090 -0.00021 0.00069 1.99835 D17 -1.12790 0.00000 0.00051 -0.00009 0.00043 -1.12748 D18 -0.11997 0.00001 0.00083 0.00000 0.00082 -0.11915 D19 3.03765 0.00000 0.00044 0.00012 0.00056 3.03821 D20 -2.18577 0.00000 0.00095 -0.00022 0.00073 -2.18504 D21 0.97185 -0.00001 0.00056 -0.00009 0.00047 0.97232 D22 3.14036 0.00000 0.00002 -0.00009 -0.00007 3.14029 D23 -0.00080 0.00000 0.00002 -0.00015 -0.00013 -0.00093 D24 0.00079 0.00000 0.00000 0.00000 0.00000 0.00078 D25 -3.14037 0.00000 0.00001 -0.00007 -0.00006 -3.14043 D26 -3.12776 -0.00002 -0.00042 0.00001 -0.00042 -3.12817 D27 0.01606 0.00001 -0.00024 0.00030 0.00006 0.01612 D28 -0.00282 -0.00001 -0.00002 -0.00012 -0.00014 -0.00296 D29 3.14100 0.00002 0.00016 0.00017 0.00033 3.14134 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001144 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-8.352675D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5438 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5131 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0839 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0859 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5096 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.3165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0726 -DE/DX = 0.0 ! ! R12 R(12,13) 1.316 -DE/DX = 0.0001 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0599 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6074 -DE/DX = 0.0 ! ! A3 A(2,1,7) 115.1467 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.4231 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.4542 -DE/DX = 0.0 ! ! A6 A(4,1,7) 108.8016 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.6117 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.0113 -DE/DX = 0.0 ! ! A9 A(1,2,12) 110.8771 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.9246 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.8877 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.4709 -DE/DX = 0.0 ! ! A13 A(1,7,8) 126.8068 -DE/DX = 0.0 ! ! A14 A(1,7,9) 114.3284 -DE/DX = -0.0001 ! ! A15 A(8,7,9) 118.8647 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.1842 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.819 -DE/DX = 0.0 ! ! A18 A(10,8,11) 115.9968 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.7686 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5404 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6847 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8404 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8201 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3394 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7324 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.3413 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 56.2389 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 62.1411 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -179.9326 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -59.3524 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -60.1162 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 57.8101 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 178.3903 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 0.192 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -179.9194 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 122.6686 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -57.4428 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -121.9609 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 57.9277 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 114.4572 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -64.6242 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -6.874 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 174.0446 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -125.2355 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 55.6831 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.9291 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -0.0461 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.045 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9302 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.2073 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 0.9201 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1613 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9661 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453058 -2.809444 0.041754 2 6 0 1.059736 -4.228527 0.004263 3 1 0 0.835423 -2.237297 -0.800647 4 1 0 0.803052 -2.306350 0.938987 5 1 0 0.715742 -4.794020 0.862531 6 1 0 0.714925 -4.737102 -0.891066 7 6 0 -1.058716 -2.755478 0.010660 8 6 0 -1.883643 -3.780177 -0.040465 9 1 0 -1.467677 -1.759664 0.035952 10 1 0 -2.947303 -3.637070 -0.057799 11 1 0 -1.545683 -4.797810 -0.066824 12 6 0 2.568149 -4.168780 -0.000306 13 6 0 3.339650 -4.610466 0.970049 14 1 0 3.012155 -3.712733 -0.869069 15 1 0 4.409163 -4.532813 0.923022 16 1 0 2.933335 -5.070513 1.852109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543781 0.000000 3 H 1.087748 2.159443 0.000000 4 H 1.086566 2.152756 1.741305 0.000000 5 H 2.163612 1.083853 3.052427 2.490375 0.000000 6 H 2.157450 1.085891 2.504340 3.043914 1.754521 7 C 1.513056 2.580263 2.124734 2.128306 2.833732 8 C 2.531650 2.977667 3.217402 3.217114 2.932589 9 H 2.188902 3.533285 2.496458 2.504106 3.828559 10 H 3.501046 4.050930 4.101244 4.102385 3.950118 11 H 2.821410 2.667836 3.572729 3.568695 2.444946 12 C 2.514593 1.509603 2.715421 2.732487 2.137013 13 C 3.526730 2.505319 3.877943 3.426987 2.632517 14 H 2.862605 2.200157 2.630542 3.182312 3.072642 15 H 4.404249 3.486455 4.583890 4.238092 3.703141 16 H 3.813344 2.762942 4.411968 3.607283 2.444061 6 7 8 9 10 6 H 0.000000 7 C 2.808157 0.000000 8 C 2.896857 1.316483 0.000000 9 H 3.806344 1.076816 2.064302 0.000000 10 H 3.913606 2.085342 1.073384 2.392224 0.000000 11 H 2.406951 2.101015 1.072608 3.040885 1.819872 12 C 2.133280 3.892518 4.468901 4.700324 5.541320 13 C 3.220088 4.868987 5.384543 5.666568 6.444357 14 H 2.515369 4.273435 4.965880 4.970154 6.014899 15 H 4.120685 5.821429 6.410474 6.558544 7.475424 16 H 3.543659 4.968581 5.333862 5.799056 6.347000 11 12 13 14 15 11 H 0.000000 12 C 4.162178 0.000000 13 C 4.997668 1.316012 0.000000 14 H 4.753407 1.076973 2.072567 0.000000 15 H 6.042369 2.091504 1.073360 2.415731 0.000000 16 H 4.880397 2.092349 1.074599 3.042136 1.824936 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 0.531232 0.816676 -0.075968 2 6 0 -0.403790 -0.357821 0.283964 3 1 0 0.419871 1.600744 0.669707 4 1 0 0.204869 1.242670 -1.020766 5 1 0 -0.329617 -1.127723 -0.475303 6 1 0 -0.084031 -0.787912 1.228387 7 6 0 1.998167 0.461446 -0.182041 8 6 0 2.536903 -0.726487 -0.003975 9 1 0 2.638363 1.290355 -0.432225 10 1 0 3.594969 -0.877459 -0.103250 11 1 0 1.959400 -1.595239 0.245521 12 6 0 -1.834100 0.110149 0.402780 13 6 0 -2.812729 -0.257009 -0.396826 14 1 0 -2.030406 0.805196 1.201681 15 1 0 -3.812199 0.115406 -0.276547 16 1 0 -2.655312 -0.947759 -1.204816 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5455530 1.5421668 1.4523819 ********************************************************************** 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 -- -11.17385 -11.17281 -11.16971 -11.16687 -11.15758 Alpha occ. eigenvalues -- -11.15599 -1.10020 -1.05220 -0.97379 -0.87782 Alpha occ. eigenvalues -- -0.76262 -0.74045 -0.65816 -0.64115 -0.60017 Alpha occ. eigenvalues -- -0.59725 -0.56299 -0.50648 -0.50328 -0.48490 Alpha occ. eigenvalues -- -0.46509 -0.36352 -0.36027 Alpha virt. eigenvalues -- 0.19060 0.19465 0.27720 0.29556 0.30167 Alpha virt. eigenvalues -- 0.31644 0.33334 0.34887 0.37021 0.37760 Alpha virt. eigenvalues -- 0.38552 0.40318 0.42080 0.51830 0.52924 Alpha virt. eigenvalues -- 0.60225 0.61152 0.87160 0.89736 0.92710 Alpha virt. eigenvalues -- 0.96658 0.97536 0.99318 1.03594 1.07128 Alpha virt. eigenvalues -- 1.07812 1.09915 1.11735 1.12616 1.13440 Alpha virt. eigenvalues -- 1.17588 1.20391 1.29481 1.33211 1.33788 Alpha virt. eigenvalues -- 1.36371 1.39247 1.39776 1.40967 1.43592 Alpha virt. eigenvalues -- 1.44922 1.49770 1.62181 1.63108 1.67513 Alpha virt. eigenvalues -- 1.73433 1.76188 1.99739 2.08581 2.22878 Alpha virt. eigenvalues -- 2.62221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454821 0.243142 0.384050 0.381413 -0.042659 -0.049074 2 C 0.243142 5.442614 -0.044964 -0.043910 0.391879 0.385758 3 H 0.384050 -0.044964 0.515704 -0.027957 0.003086 -0.001967 4 H 0.381413 -0.043910 -0.027957 0.503672 -0.002014 0.003377 5 H -0.042659 0.391879 0.003086 -0.002014 0.492971 -0.024288 6 H -0.049074 0.385758 -0.001967 0.003377 -0.024288 0.505957 7 C 0.270177 -0.065708 -0.049005 -0.046852 -0.000168 0.000402 8 C -0.070872 -0.005008 0.001085 0.000893 0.000926 0.000793 9 H -0.041528 0.002251 -0.000778 -0.000706 -0.000008 -0.000012 10 H 0.002539 0.000053 -0.000052 -0.000050 -0.000016 -0.000017 11 H -0.002888 0.000923 0.000055 0.000057 0.000387 0.000506 12 C -0.087227 0.281924 -0.000274 0.000275 -0.048438 -0.046834 13 C 0.000859 -0.080914 0.000220 0.000938 0.001747 0.001049 14 H -0.000209 -0.040222 0.001519 0.000202 0.002180 -0.000632 15 H -0.000070 0.002645 0.000000 -0.000011 0.000056 -0.000061 16 H 0.000070 -0.001938 0.000004 0.000070 0.002215 0.000060 7 8 9 10 11 12 1 C 0.270177 -0.070872 -0.041528 0.002539 -0.002888 -0.087227 2 C -0.065708 -0.005008 0.002251 0.000053 0.000923 0.281924 3 H -0.049005 0.001085 -0.000778 -0.000052 0.000055 -0.000274 4 H -0.046852 0.000893 -0.000706 -0.000050 0.000057 0.000275 5 H -0.000168 0.000926 -0.000008 -0.000016 0.000387 -0.048438 6 H 0.000402 0.000793 -0.000012 -0.000017 0.000506 -0.046834 7 C 5.243303 0.546076 0.403706 -0.051197 -0.051086 0.003911 8 C 0.546076 5.208961 -0.044332 0.397251 0.398959 -0.000019 9 H 0.403706 -0.044332 0.461639 -0.002688 0.002226 -0.000037 10 H -0.051197 0.397251 -0.002688 0.465280 -0.022196 0.000000 11 H -0.051086 0.398959 0.002226 -0.022196 0.464340 0.000034 12 C 0.003911 -0.000019 -0.000037 0.000000 0.000034 5.262886 13 C -0.000027 0.000000 0.000000 0.000000 -0.000001 0.545310 14 H -0.000039 0.000000 0.000000 0.000000 0.000000 0.398034 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051260 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054694 13 14 15 16 1 C 0.000859 -0.000209 -0.000070 0.000070 2 C -0.080914 -0.040222 0.002645 -0.001938 3 H 0.000220 0.001519 0.000000 0.000004 4 H 0.000938 0.000202 -0.000011 0.000070 5 H 0.001747 0.002180 0.000056 0.002215 6 H 0.001049 -0.000632 -0.000061 0.000060 7 C -0.000027 -0.000039 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.545310 0.398034 -0.051260 -0.054694 13 C 5.196049 -0.041058 0.395962 0.399767 14 H -0.041058 0.459700 -0.002106 0.002308 15 H 0.395962 -0.002106 0.466397 -0.021576 16 H 0.399767 0.002308 -0.021576 0.468356 Mulliken atomic charges: 1 1 C -0.442543 2 C -0.468523 3 H 0.219275 4 H 0.230602 5 H 0.222146 6 H 0.224984 7 C -0.203491 8 C -0.434712 9 H 0.220266 10 H 0.211092 11 H 0.208684 12 C -0.203589 13 C -0.419901 14 H 0.220323 15 H 0.210024 16 H 0.205361 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007334 2 C -0.021393 7 C 0.016775 8 C -0.014935 12 C 0.016735 13 C -0.004516 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 850.9163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0283 Y= 0.2915 Z= 0.0434 Tot= 0.2960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4149 YY= -38.1423 ZZ= -40.2028 XY= -0.2820 XZ= -0.0051 YZ= 0.8463 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5051 YY= 0.7777 ZZ= -1.2828 XY= -0.2820 XZ= -0.0051 YZ= 0.8463 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6053 YYY= 0.0930 ZZZ= 0.7324 XYY= 4.5076 XXY= 2.5175 XXZ= -3.7653 XZZ= -4.2707 YZZ= 0.6310 YYZ= -0.0366 XYZ= -5.0302 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.8966 YYYY= -142.4396 ZZZZ= -81.5768 XXXY= -13.3122 XXXZ= 0.6201 YYYX= -0.3604 YYYZ= 1.4674 ZZZX= 1.0854 ZZZY= 1.8004 XXYY= -182.5946 XXZZ= -185.0864 YYZZ= -35.7266 XXYZ= 5.6737 YYXZ= 0.7676 ZZXY= 1.9151 N-N= 2.153755622121D+02 E-N=-9.689189644293D+02 KE= 2.312802438098D+02 1|1|UNPC-CHWS-130|FOpt|RHF|3-21G|C6H10|HL1910|13-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||hexadiene app C1||0,1|C,0.4530576592,-2.80944 44476,0.0417538951|C,1.0597363936,-4.2285270107,0.0042632076|H,0.83542 34755,-2.2372973049,-0.8006470115|H,0.803052446,-2.3063503937,0.938986 7415|H,0.7157419645,-4.794019637,0.8625308725|H,0.7149248369,-4.737102 2168,-0.8910661704|C,-1.0587160282,-2.7554775242,0.0106600434|C,-1.883 6426959,-3.7801771446,-0.0404652775|H,-1.4676765415,-1.7596637042,0.03 59524144|H,-2.9473026313,-3.6370701305,-0.0577987138|H,-1.5456834891,- 4.7978098462,-0.0668235807|C,2.5681492813,-4.1687804489,-0.0003059893| C,3.3396497705,-4.6104658194,0.9700490773|H,3.0121545777,-3.7127327057 ,-0.869069401|H,4.4091634369,-4.5328128344,0.9230220058|H,2.9333353839 ,-5.0705130312,1.8521086765||Version=EM64W-G09RevC.01|State=1-A|HF=-23 1.6909705|RMSD=1.562e-009|RMSF=3.339e-005|Dipole=0.0219479,0.1082786,- 0.0368656|Quadrupole=0.5198634,0.179362,-0.6992254,0.2658769,-0.105416 9,-0.8092205|PG=C01 [X(C6H10)]||@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 18:10:43 2013.