Entering Link 1 = C:\G09W\l1.exe PID= 5876. 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 05-Mar-2013 ****************************************** %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\CONF9.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; --------------- Conformer8_321G --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.96834 4.25699 2.52284 H 2.00121 4.52283 2.40013 H 0.25065 5.00678 2.25489 C 0.61885 3.06632 2.96046 H 1.63637 2.71305 2.94995 C 0.21651 1.69559 3.46426 H -0.09715 1.30763 4.42947 H -0.7419 2.18845 3.61094 C 0.03572 0.60844 2.38951 H 0.93903 0.00297 2.36886 H -0.36323 -0.29128 2.84981 C 0.57244 0.92912 1.00977 H -0.41759 1.26753 0.75371 C 1.03866 1.20767 -0.18873 H 0.40837 1.63736 -0.94415 H 2.06054 1.03757 -0.4642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 estimate D2E/DX2 ! ! R2 R(1,3) 1.0719 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0771 estimate D2E/DX2 ! ! R5 R(4,6) 1.5148 estimate D2E/DX2 ! ! R6 R(6,7) 1.0865 estimate D2E/DX2 ! ! R7 R(6,8) 1.0877 estimate D2E/DX2 ! ! R8 R(6,9) 1.5394 estimate D2E/DX2 ! ! R9 R(9,10) 1.0877 estimate D2E/DX2 ! ! R10 R(9,11) 1.0865 estimate D2E/DX2 ! ! R11 R(9,12) 1.5148 estimate D2E/DX2 ! ! R12 R(12,13) 1.0771 estimate D2E/DX2 ! ! R13 R(12,14) 1.3158 estimate D2E/DX2 ! ! R14 R(14,15) 1.0736 estimate D2E/DX2 ! ! R15 R(14,16) 1.0719 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2552 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1733 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.5643 estimate D2E/DX2 ! ! A4 A(1,4,5) 92.4428 estimate D2E/DX2 ! ! A5 A(5,4,6) 87.5572 estimate D2E/DX2 ! ! A6 A(4,6,7) 134.0459 estimate D2E/DX2 ! ! A7 A(4,6,8) 82.4638 estimate D2E/DX2 ! ! A8 A(4,6,9) 115.98 estimate D2E/DX2 ! ! A9 A(7,6,8) 77.7381 estimate D2E/DX2 ! ! A10 A(7,6,9) 109.5209 estimate D2E/DX2 ! ! A11 A(8,6,9) 108.1007 estimate D2E/DX2 ! ! A12 A(6,9,10) 107.9907 estimate D2E/DX2 ! ! A13 A(6,9,11) 109.3996 estimate D2E/DX2 ! ! A14 A(6,9,12) 116.411 estimate D2E/DX2 ! ! A15 A(10,9,11) 81.4905 estimate D2E/DX2 ! ! A16 A(10,9,12) 78.8302 estimate D2E/DX2 ! ! A17 A(11,9,12) 133.7314 estimate D2E/DX2 ! ! A18 A(9,12,13) 87.5572 estimate D2E/DX2 ! ! A19 A(13,12,14) 92.4428 estimate D2E/DX2 ! ! A20 A(12,14,15) 121.1733 estimate D2E/DX2 ! ! A21 A(12,14,16) 122.5643 estimate D2E/DX2 ! ! A22 A(15,14,16) 116.2552 estimate D2E/DX2 ! ! A23 L(1,4,6,5,-1) 180.0 estimate D2E/DX2 ! ! A24 L(9,12,14,13,-1) 180.0 estimate D2E/DX2 ! ! A25 L(1,4,6,5,-2) 180.0 estimate D2E/DX2 ! ! A26 L(9,12,14,13,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -5.5669 estimate D2E/DX2 ! ! D2 D(3,1,4,5) 173.4225 estimate D2E/DX2 ! ! D3 D(2,1,6,7) 100.098 estimate D2E/DX2 ! ! D4 D(2,1,6,8) 164.8836 estimate D2E/DX2 ! ! D5 D(2,1,6,9) -88.6079 estimate D2E/DX2 ! ! D6 D(3,1,6,7) -80.9126 estimate D2E/DX2 ! ! D7 D(3,1,6,8) -16.127 estimate D2E/DX2 ! ! D8 D(3,1,6,9) 90.3815 estimate D2E/DX2 ! ! D9 D(5,4,6,7) 105.6649 estimate D2E/DX2 ! ! D10 D(5,4,6,8) 170.4505 estimate D2E/DX2 ! ! D11 D(5,4,6,9) -83.041 estimate D2E/DX2 ! ! D12 D(4,6,9,10) 99.5283 estimate D2E/DX2 ! ! D13 D(4,6,9,11) -173.3715 estimate D2E/DX2 ! ! D14 D(4,6,9,12) 13.32 estimate D2E/DX2 ! ! D15 D(7,6,9,10) -87.1003 estimate D2E/DX2 ! ! D16 D(7,6,9,11) 0.0 estimate D2E/DX2 ! ! D17 D(7,6,9,12) -173.3085 estimate D2E/DX2 ! ! D18 D(8,6,9,10) -170.14 estimate D2E/DX2 ! ! D19 D(8,6,9,11) -83.0397 estimate D2E/DX2 ! ! D20 D(8,6,9,12) 103.6517 estimate D2E/DX2 ! ! D21 D(6,9,12,13) -94.5508 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 160.7675 estimate D2E/DX2 ! ! D23 D(11,9,12,13) 94.198 estimate D2E/DX2 ! ! D24 D(6,9,14,15) -93.5402 estimate D2E/DX2 ! ! D25 D(6,9,14,16) 85.4492 estimate D2E/DX2 ! ! D26 D(10,9,14,15) 161.7781 estimate D2E/DX2 ! ! D27 D(10,9,14,16) -19.2325 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 95.2086 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -85.802 estimate D2E/DX2 ! ! D30 D(13,12,14,15) 1.0106 estimate D2E/DX2 ! ! D31 D(13,12,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968344 4.256992 2.522842 2 1 0 2.001209 4.522830 2.400125 3 1 0 0.250648 5.006776 2.254889 4 6 0 0.618853 3.066316 2.960462 5 1 0 1.636369 2.713052 2.949949 6 6 0 0.216512 1.695587 3.464259 7 1 0 -0.097150 1.307632 4.429471 8 1 0 -0.741901 2.188452 3.610935 9 6 0 0.035720 0.608439 2.389513 10 1 0 0.939026 0.002966 2.368857 11 1 0 -0.363233 -0.291276 2.849812 12 6 0 0.572441 0.929118 1.009772 13 1 0 -0.417586 1.267532 0.753708 14 6 0 1.038660 1.207674 -0.188731 15 1 0 0.408375 1.637356 -0.944147 16 1 0 2.060544 1.037568 -0.464196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073564 0.000000 3 H 1.071944 1.822022 0.000000 4 C 1.315813 2.084783 2.097330 0.000000 5 H 1.735635 1.926320 2.768484 1.077147 0.000000 6 C 2.830603 3.508679 3.525297 1.514790 1.820919 7 H 3.670046 4.342678 4.305048 2.400754 2.677551 8 H 2.896160 3.800005 3.281306 1.745111 2.523545 9 C 3.768223 4.380151 4.405643 2.589824 2.702881 10 H 4.256912 4.643100 5.052224 3.136339 2.858062 11 H 4.750447 5.382232 5.366577 3.500023 3.610322 12 C 3.677072 4.109650 4.275648 2.893953 2.842297 13 H 3.739988 4.377011 4.084365 3.029785 3.336426 14 C 4.081165 4.314967 4.585349 3.680789 3.531959 15 H 4.381332 4.695449 4.648840 4.163196 4.222450 16 H 4.525482 4.511642 5.140406 4.233507 3.826690 6 7 8 9 10 6 C 0.000000 7 H 1.086520 0.000000 8 H 1.087651 1.364386 0.000000 9 C 1.539369 2.160545 2.143131 0.000000 10 H 2.141704 2.649895 3.024008 1.087651 0.000000 11 H 2.158998 2.263323 2.621402 1.086520 1.419076 12 C 2.595895 3.505134 3.174818 1.514790 1.685009 13 H 2.816452 3.689921 3.019441 1.820919 2.459315 14 C 3.776020 4.756874 4.309268 2.830603 2.828870 15 H 4.412964 5.407406 4.730288 3.508679 3.732133 16 H 4.389329 5.355050 5.077887 3.525297 3.217824 11 12 13 14 15 11 H 0.000000 12 C 2.398040 0.000000 13 H 2.612755 1.077147 0.000000 14 C 3.666729 1.315813 1.735635 0.000000 15 H 4.325405 2.084783 1.923979 1.073564 0.000000 16 H 4.315458 2.097330 2.770795 1.071944 1.822022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038822 -1.240461 0.049585 2 1 0 -2.155963 -1.855459 -0.822536 3 1 0 -2.411591 -1.645842 0.969245 4 6 0 -1.450822 -0.065373 -0.019611 5 1 0 -1.185134 -0.207806 -1.053714 6 6 0 -0.773904 1.287412 -0.099271 7 1 0 -1.134911 2.311087 -0.147107 8 1 0 -1.234644 1.415753 0.877577 9 6 0 0.753953 1.289043 0.088630 10 1 0 1.213455 1.338287 -0.895960 11 1 0 1.111485 2.314252 0.129160 12 6 0 1.442870 -0.058207 0.018604 13 1 0 1.367350 -0.101008 1.092248 14 6 0 2.041293 -1.228486 -0.042223 15 1 0 2.232990 -1.801402 0.845222 16 1 0 2.349563 -1.671430 -0.968416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5549429 2.5063147 1.6983407 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 218.0319469217 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) = -231.250981345 A.U. after 13 cycles Convg = 0.4367D-08 -V/T = 1.9993 ********************************************************************** 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 -- -11.19588 -11.19522 -11.18336 -11.18030 -11.17746 Alpha occ. eigenvalues -- -11.17572 -1.11946 -1.06460 -1.01326 -0.92655 Alpha occ. eigenvalues -- -0.78347 -0.74874 -0.64599 -0.63939 -0.63447 Alpha occ. eigenvalues -- -0.58484 -0.57904 -0.55212 -0.49413 -0.38613 Alpha occ. eigenvalues -- -0.37158 -0.35352 -0.29748 Alpha virt. eigenvalues -- 0.15310 0.18319 0.23010 0.25261 0.27315 Alpha virt. eigenvalues -- 0.27702 0.30533 0.32944 0.35669 0.35839 Alpha virt. eigenvalues -- 0.39865 0.42606 0.43248 0.46558 0.50656 Alpha virt. eigenvalues -- 0.60205 0.64316 0.93110 0.94270 0.94332 Alpha virt. eigenvalues -- 1.00841 1.02264 1.03219 1.06171 1.08874 Alpha virt. eigenvalues -- 1.10661 1.13319 1.15821 1.18315 1.19482 Alpha virt. eigenvalues -- 1.22926 1.26461 1.26703 1.29814 1.31103 Alpha virt. eigenvalues -- 1.32297 1.33462 1.35034 1.38350 1.44475 Alpha virt. eigenvalues -- 1.45685 1.46967 1.52800 1.58605 1.61902 Alpha virt. eigenvalues -- 1.80668 1.89429 2.00341 2.18533 2.20043 Alpha virt. eigenvalues -- 2.64131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178257 0.443898 0.368293 0.518433 -0.147376 0.009146 2 H 0.443898 0.496263 -0.038740 -0.082133 -0.035533 0.002834 3 H 0.368293 -0.038740 0.543462 -0.064803 0.011838 -0.001167 4 C 0.518433 -0.082133 -0.064803 5.611603 0.361246 0.253277 5 H -0.147376 -0.035533 0.011838 0.361246 0.699706 -0.133198 6 C 0.009146 0.002834 -0.001167 0.253277 -0.133198 5.502242 7 H 0.000601 0.000021 -0.000055 0.001049 -0.004052 0.384976 8 H -0.015493 -0.000564 0.002304 -0.198341 0.024810 0.352168 9 C -0.001297 -0.000015 -0.000064 -0.077301 -0.005746 0.281975 10 H -0.000067 -0.000015 0.000005 -0.001850 0.004106 -0.052887 11 H 0.000033 0.000001 -0.000001 0.003337 -0.000370 -0.038759 12 C -0.000359 0.000046 -0.000015 -0.004286 0.000122 -0.079135 13 H 0.000092 -0.000014 0.000049 0.000056 0.000569 -0.000474 14 C -0.000387 0.000011 0.000001 -0.000733 0.000273 -0.002033 15 H 0.000010 0.000001 -0.000003 0.000036 -0.000021 -0.000035 16 H -0.000004 -0.000005 0.000001 -0.000008 0.000108 -0.000040 7 8 9 10 11 12 1 C 0.000601 -0.015493 -0.001297 -0.000067 0.000033 -0.000359 2 H 0.000021 -0.000564 -0.000015 -0.000015 0.000001 0.000046 3 H -0.000055 0.002304 -0.000064 0.000005 -0.000001 -0.000015 4 C 0.001049 -0.198341 -0.077301 -0.001850 0.003337 -0.004286 5 H -0.004052 0.024810 -0.005746 0.004106 -0.000370 0.000122 6 C 0.384976 0.352168 0.281975 -0.052887 -0.038759 -0.079135 7 H 0.460535 -0.085982 -0.038444 -0.007481 0.009121 0.003557 8 H -0.085982 0.719546 -0.057468 0.007460 -0.007344 -0.001975 9 C -0.038444 -0.057468 5.510049 0.356400 0.385870 0.239381 10 H -0.007481 0.007460 0.356400 0.707889 -0.078560 -0.215336 11 H 0.009121 -0.007344 0.385870 -0.078560 0.454721 0.000317 12 C 0.003557 -0.001975 0.239381 -0.215336 0.000317 5.678222 13 H -0.000396 0.003020 -0.136563 0.027361 -0.005831 0.359597 14 C 0.000035 -0.000041 0.010236 -0.018359 0.000782 0.515961 15 H 0.000001 -0.000012 0.002833 -0.000673 0.000026 -0.083759 16 H -0.000001 0.000006 -0.001019 0.002679 -0.000062 -0.064216 13 14 15 16 1 C 0.000092 -0.000387 0.000010 -0.000004 2 H -0.000014 0.000011 0.000001 -0.000005 3 H 0.000049 0.000001 -0.000003 0.000001 4 C 0.000056 -0.000733 0.000036 -0.000008 5 H 0.000569 0.000273 -0.000021 0.000108 6 C -0.000474 -0.002033 -0.000035 -0.000040 7 H -0.000396 0.000035 0.000001 -0.000001 8 H 0.003020 -0.000041 -0.000012 0.000006 9 C -0.136563 0.010236 0.002833 -0.001019 10 H 0.027361 -0.018359 -0.000673 0.002679 11 H -0.005831 0.000782 0.000026 -0.000062 12 C 0.359597 0.515961 -0.083759 -0.064216 13 H 0.698259 -0.149116 -0.036050 0.011915 14 C -0.149116 5.180171 0.446015 0.366157 15 H -0.036050 0.446015 0.495499 -0.038999 16 H 0.011915 0.366157 -0.038999 0.544791 Mulliken atomic charges: 1 1 C -0.353779 2 H 0.213944 3 H 0.178895 4 C -0.319583 5 H 0.223517 6 C -0.478890 7 H 0.276515 8 H 0.257906 9 C -0.468828 10 H 0.269327 11 H 0.276718 12 C -0.348122 13 H 0.227525 14 C -0.348973 15 H 0.215131 16 H 0.178697 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039060 4 C -0.096066 6 C 0.055531 9 C 0.077217 12 C -0.120597 14 C 0.044855 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 744.3826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1625 Y= 1.1183 Z= 0.0293 Tot= 1.1305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9401 YY= -34.3431 ZZ= -40.5014 XY= -0.0885 XZ= -0.3725 YZ= 0.1808 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0119 YY= 4.5851 ZZ= -1.5732 XY= -0.0885 XZ= -0.3725 YZ= 0.1808 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9612 YYY= 9.8158 ZZZ= 0.1362 XYY= -0.1916 XXY= -2.5807 XXZ= 0.8578 XZZ= 0.4284 YZZ= -4.6237 YYZ= 0.0967 XYZ= -3.8565 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -666.6402 YYYY= -321.0035 ZZZZ= -73.4265 XXXY= -1.1952 XXXZ= -2.2891 YYYX= -0.5648 YYYZ= 0.8362 ZZZX= -0.3774 ZZZY= 0.2417 XXYY= -141.1113 XXZZ= -111.4628 YYZZ= -73.6417 XXYZ= -0.1778 YYXZ= 0.4317 ZZXY= 0.0542 N-N= 2.180319469217D+02 E-N=-9.733737275882D+02 KE= 2.314133126706D+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 -0.066406449 0.034047282 -0.007002269 2 1 -0.003505189 -0.000551485 -0.005925099 3 1 -0.001234835 0.011625139 0.002583224 4 6 0.189540640 -0.047037917 0.014089939 5 1 0.030057050 0.000500657 -0.000175246 6 6 -0.172908519 0.031281089 -0.017246469 7 1 0.065555890 0.000366177 0.025448164 8 1 -0.061893607 -0.029370744 -0.020516186 9 6 0.160395552 -0.054000645 0.064049016 10 1 0.040149619 -0.009175496 0.063604274 11 1 -0.056924418 0.006577539 -0.033763782 12 6 -0.183400029 0.062446083 -0.068452030 13 1 -0.021364103 0.014683195 -0.016531768 14 6 0.071199396 -0.021013363 0.006876276 15 1 0.003648961 -0.001291588 0.000279277 16 1 0.007090041 0.000914076 -0.007317321 ------------------------------------------------------------------- Cartesian Forces: Max 0.189540640 RMS 0.060902408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.133558163 RMS 0.035916298 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00334 0.00335 0.00414 0.00867 Eigenvalues --- 0.01262 0.01313 0.01432 0.01837 0.01841 Eigenvalues --- 0.03149 0.05003 0.05368 0.05380 0.06467 Eigenvalues --- 0.08657 0.08818 0.15849 0.15853 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21499 0.21547 0.28575 0.30874 0.30874 Eigenvalues --- 0.35085 0.35085 0.35218 0.35218 0.36341 Eigenvalues --- 0.36341 0.36783 0.36783 0.36985 0.36985 Eigenvalues --- 0.62986 0.62986 RFO step: Lambda=-2.68712705D-01 EMin= 2.45171013D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.08459018 RMS(Int)= 0.00400335 Iteration 2 RMS(Cart)= 0.00607316 RMS(Int)= 0.00058509 Iteration 3 RMS(Cart)= 0.00002658 RMS(Int)= 0.00058502 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02874 -0.00283 0.00000 -0.00173 -0.00173 2.02701 R2 2.02568 0.00831 0.00000 0.00507 0.00507 2.03075 R3 2.48653 0.02537 0.00000 0.01099 0.01100 2.49753 R4 2.03551 0.02823 0.00000 0.01738 0.01738 2.05289 R5 2.86254 0.03696 0.00000 0.02491 0.02490 2.88744 R6 2.05323 0.00355 0.00000 0.00223 0.00223 2.05545 R7 2.05536 0.03846 0.00000 0.02416 0.02416 2.07952 R8 2.90899 -0.00794 0.00000 -0.00557 -0.00557 2.90341 R9 2.05536 0.03724 0.00000 0.02340 0.02340 2.07876 R10 2.05323 0.00115 0.00000 0.00072 0.00072 2.05395 R11 2.86254 0.04583 0.00000 0.03089 0.03088 2.89342 R12 2.03551 0.02818 0.00000 0.01735 0.01735 2.05286 R13 2.48653 0.02465 0.00000 0.01068 0.01069 2.49722 R14 2.02874 -0.00286 0.00000 -0.00175 -0.00175 2.02700 R15 2.02568 0.00849 0.00000 0.00518 0.00518 2.03086 A1 2.02904 -0.00548 0.00000 -0.00498 -0.00498 2.02406 A2 2.11487 -0.00073 0.00000 -0.00066 -0.00066 2.11422 A3 2.13915 0.00619 0.00000 0.00563 0.00563 2.14478 A4 1.61343 0.05566 0.00000 0.07056 0.07071 1.68414 A5 1.52816 0.07541 0.00000 0.08849 0.08863 1.61679 A6 2.33954 -0.02076 0.00000 -0.02019 -0.02127 2.31827 A7 1.43927 0.04860 0.00000 0.05608 0.05681 1.49608 A8 2.02423 0.00283 0.00000 0.00548 0.00455 2.02878 A9 1.35679 0.00873 0.00000 0.01534 0.01648 1.37327 A10 1.91150 0.02521 0.00000 0.02418 0.02330 1.93480 A11 1.88671 -0.02818 0.00000 -0.02904 -0.02912 1.85759 A12 1.88479 -0.03027 0.00000 -0.03097 -0.03117 1.85363 A13 1.90938 0.02539 0.00000 0.02373 0.02286 1.93224 A14 2.03176 0.00268 0.00000 0.00573 0.00486 2.03661 A15 1.42228 0.00362 0.00000 0.00890 0.01008 1.43236 A16 1.37585 0.05607 0.00000 0.06392 0.06466 1.44051 A17 2.33405 -0.02059 0.00000 -0.01996 -0.02109 2.31296 A18 1.52816 0.07880 0.00000 0.08837 0.08852 1.61668 A19 1.61343 0.05476 0.00000 0.06655 0.06670 1.68013 A20 2.11487 -0.00029 0.00000 -0.00026 -0.00026 2.11461 A21 2.13915 0.00592 0.00000 0.00538 0.00538 2.14453 A22 2.02904 -0.00561 0.00000 -0.00509 -0.00509 2.02394 A23 3.14159 0.13107 0.00000 0.15905 0.15933 3.30093 A24 3.14159 0.13356 0.00000 0.15492 0.15521 3.29681 A25 3.14159 0.01073 0.00000 0.01496 0.01515 3.15674 A26 3.14159 -0.00190 0.00000 -0.00178 -0.00197 3.13962 D1 -0.09716 -0.00117 0.00000 -0.00127 -0.00068 -0.09784 D2 3.02679 -0.00255 0.00000 -0.00191 -0.00124 3.02556 D3 1.74704 0.00207 0.00000 0.00139 0.00083 1.74787 D4 2.87776 0.02274 0.00000 0.02704 0.02714 2.90490 D5 -1.54650 -0.01357 0.00000 -0.01256 -0.01265 -1.55915 D6 -1.41219 0.00284 0.00000 0.00208 0.00147 -1.41073 D7 -0.28147 0.02352 0.00000 0.02773 0.02777 -0.25370 D8 1.57745 -0.01280 0.00000 -0.01188 -0.01201 1.56544 D9 1.84420 -0.05460 0.00000 -0.06847 -0.06620 1.77800 D10 2.97492 0.02611 0.00000 0.03038 0.02938 3.00430 D11 -1.44934 0.01757 0.00000 0.02442 0.02438 -1.42496 D12 1.73710 -0.01602 0.00000 -0.02321 -0.02338 1.71372 D13 -3.02590 -0.01440 0.00000 -0.01651 -0.01654 -3.04244 D14 0.23248 -0.06711 0.00000 -0.08392 -0.08423 0.14825 D15 -1.52019 0.03537 0.00000 0.04401 0.04417 -1.47602 D16 0.00000 0.03699 0.00000 0.05072 0.05100 0.05100 D17 -3.02480 -0.01572 0.00000 -0.01670 -0.01669 -3.04149 D18 -2.96950 0.02751 0.00000 0.02946 0.02948 -2.94003 D19 -1.44932 0.02913 0.00000 0.03616 0.03631 -1.41300 D20 1.80906 -0.02358 0.00000 -0.03125 -0.03138 1.77769 D21 -1.65022 0.02044 0.00000 0.02766 0.02748 -1.62275 D22 2.80592 0.02862 0.00000 0.03323 0.03191 2.83783 D23 1.64406 -0.05311 0.00000 -0.06499 -0.06289 1.58117 D24 -1.63258 -0.01508 0.00000 -0.01357 -0.01358 -1.64616 D25 1.49137 -0.01559 0.00000 -0.01413 -0.01405 1.47732 D26 2.82356 0.01960 0.00000 0.02278 0.02290 2.84646 D27 -0.33567 0.01909 0.00000 0.02222 0.02242 -0.31325 D28 1.66170 0.00137 0.00000 -0.00184 -0.00237 1.65933 D29 -1.49753 0.00086 0.00000 -0.00240 -0.00285 -1.50038 D30 0.01764 -0.00628 0.00000 -0.00715 -0.00669 0.01095 D31 3.14159 -0.00476 0.00000 -0.00564 -0.00547 3.13612 Item Value Threshold Converged? Maximum Force 0.133558 0.000450 NO RMS Force 0.035916 0.000300 NO Maximum Displacement 0.230752 0.001800 NO RMS Displacement 0.084741 0.001200 NO Predicted change in Energy=-1.004292D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941343 4.276157 2.543486 2 1 0 1.935836 4.634041 2.360520 3 1 0 0.146523 4.969941 2.339176 4 6 0 0.726512 3.045614 2.975149 5 1 0 1.758478 2.711861 2.913495 6 6 0 0.241505 1.683401 3.468934 7 1 0 -0.029729 1.307237 4.452814 8 1 0 -0.727724 2.179006 3.629968 9 6 0 0.008819 0.613547 2.391039 10 1 0 0.911714 -0.014762 2.382171 11 1 0 -0.427315 -0.281917 2.826111 12 6 0 0.474066 0.953873 0.972560 13 1 0 -0.500574 1.343489 0.692584 14 6 0 1.057818 1.175162 -0.192150 15 1 0 0.521819 1.625282 -1.004957 16 1 0 2.087739 0.935080 -0.383381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072648 0.000000 3 H 1.074625 1.820694 0.000000 4 C 1.321636 2.088860 2.108053 0.000000 5 H 1.803229 2.007987 2.833225 1.086345 0.000000 6 C 2.840530 3.578493 3.476597 1.527966 1.915059 7 H 3.661011 4.394173 4.232485 2.403611 2.745934 8 H 2.892105 3.838391 3.196838 1.815103 2.641679 9 C 3.782532 4.458553 4.358879 2.602156 2.781580 10 H 4.294052 4.760321 5.043276 3.122790 2.904098 11 H 4.767509 5.474294 5.305508 3.525052 3.707834 12 C 3.704554 4.196050 4.254847 2.906797 2.916756 13 H 3.755729 4.421067 4.034992 3.100495 3.450826 14 C 4.136839 4.387583 4.651712 3.693256 3.535166 15 H 4.449110 4.730593 4.744556 4.230896 4.250205 16 H 4.587326 4.608078 5.240300 4.193688 3.759622 6 7 8 9 10 6 C 0.000000 7 H 1.087698 0.000000 8 H 1.100437 1.387175 0.000000 9 C 1.536420 2.175685 2.127933 0.000000 10 H 2.124615 2.630886 3.009546 1.100032 0.000000 11 H 2.173250 2.308603 2.606257 1.086902 1.435776 12 C 2.611164 3.534239 3.163395 1.531131 1.765444 13 H 2.893845 3.789768 3.062337 1.917563 2.587297 14 C 3.785262 4.772410 4.336410 2.844060 2.839788 15 H 4.483040 5.494781 4.832235 3.580442 3.783436 16 H 4.336922 5.292538 5.057781 3.481767 3.151747 11 12 13 14 15 11 H 0.000000 12 C 2.403189 0.000000 13 H 2.683142 1.086328 0.000000 14 C 3.665869 1.321471 1.799909 0.000000 15 H 4.383530 2.088933 2.001584 1.072640 0.000000 16 H 4.255281 2.107811 2.832642 1.074684 1.820670 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069602 -1.225674 0.098007 2 1 0 -2.224768 -1.926547 -0.699034 3 1 0 -2.433141 -1.523879 1.064305 4 6 0 -1.448463 -0.078201 -0.112262 5 1 0 -1.175006 -0.273998 -1.145233 6 6 0 -0.768093 1.289917 -0.117595 7 1 0 -1.149412 2.305015 -0.202794 8 1 0 -1.228969 1.431222 0.871641 9 6 0 0.751885 1.293588 0.106546 10 1 0 1.209186 1.364595 -0.891404 11 1 0 1.126347 2.310913 0.185197 12 6 0 1.449801 -0.069225 0.110123 13 1 0 1.364490 -0.166062 1.188758 14 6 0 2.062955 -1.222577 -0.090146 15 1 0 2.285802 -1.881739 0.726188 16 1 0 2.354568 -1.566488 -1.065662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5303553 2.4542107 1.6820123 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4400492450 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) = -231.349055434 A.U. after 13 cycles Convg = 0.6157D-08 -V/T = 2.0007 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 -0.070075504 0.017404622 0.001669249 2 1 -0.002373207 -0.003863986 -0.004200378 3 1 -0.000741806 0.008365712 0.003597515 4 6 0.177734513 -0.049704497 0.007123703 5 1 0.018554121 0.001310520 0.001418382 6 6 -0.168034103 0.056070700 -0.016129006 7 1 0.064671877 -0.002791432 0.019002992 8 1 -0.046350740 -0.021390293 -0.020326517 9 6 0.167208578 -0.059214060 0.035894784 10 1 0.031791679 -0.003267665 0.048636894 11 1 -0.054910868 0.011491104 -0.030253908 12 6 -0.174044501 0.063584761 -0.056448257 13 1 -0.012416038 0.010082696 -0.009882120 14 6 0.063737489 -0.027259909 0.022081835 15 1 0.000517383 -0.000881322 0.002902425 16 1 0.004731127 0.000063048 -0.005087593 ------------------------------------------------------------------- Cartesian Forces: Max 0.177734513 RMS 0.058172699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.121586899 RMS 0.030995325 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.81D-02 DEPred=-1.00D-01 R= 9.77D-01 SS= 1.41D+00 RLast= 3.48D-01 DXNew= 5.0454D-01 1.0436D+00 Trust test= 9.77D-01 RLast= 3.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12898624 RMS(Int)= 0.01874043 Iteration 2 RMS(Cart)= 0.05108110 RMS(Int)= 0.00341178 Iteration 3 RMS(Cart)= 0.00177910 RMS(Int)= 0.00320618 Iteration 4 RMS(Cart)= 0.00000336 RMS(Int)= 0.00320618 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00320618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02701 -0.00277 -0.00346 0.00000 -0.00346 2.02355 R2 2.03075 0.00527 0.01013 0.00000 0.01013 2.04088 R3 2.49753 0.00797 0.02201 0.00000 0.02222 2.51975 R4 2.05289 0.01714 0.03476 0.00000 0.03476 2.08766 R5 2.88744 0.01251 0.04980 0.00000 0.04962 2.93705 R6 2.05545 0.00203 0.00445 0.00000 0.00445 2.05990 R7 2.07952 0.02822 0.04832 0.00000 0.04832 2.12785 R8 2.90341 -0.00577 -0.01115 0.00000 -0.01115 2.89227 R9 2.07876 0.02757 0.04679 0.00000 0.04679 2.12555 R10 2.05395 0.00046 0.00144 0.00000 0.00144 2.05539 R11 2.89342 0.01759 0.06176 0.00000 0.06157 2.95499 R12 2.05286 0.01730 0.03470 0.00000 0.03470 2.08756 R13 2.49722 0.00808 0.02138 0.00000 0.02160 2.51882 R14 2.02700 -0.00283 -0.00349 0.00000 -0.00349 2.02350 R15 2.03086 0.00543 0.01035 0.00000 0.01035 2.04121 A1 2.02406 -0.00200 -0.00995 0.00000 -0.00995 2.01410 A2 2.11422 -0.00478 -0.00131 0.00000 -0.00132 2.11290 A3 2.14478 0.00677 0.01125 0.00000 0.01127 2.15605 A4 1.68414 0.05356 0.14142 0.00000 0.14221 1.82634 A5 1.61679 0.06551 0.17725 0.00000 0.17774 1.79452 A6 2.31827 -0.02259 -0.04253 0.00000 -0.04653 2.27174 A7 1.49608 0.03938 0.11362 0.00000 0.11748 1.61355 A8 2.02878 0.00321 0.00910 0.00000 0.00297 2.03176 A9 1.37327 0.01205 0.03296 0.00000 0.03922 1.41249 A10 1.93480 0.02206 0.04660 0.00000 0.04067 1.97548 A11 1.85759 -0.02050 -0.05824 0.00000 -0.05870 1.79889 A12 1.85363 -0.02253 -0.06233 0.00000 -0.06333 1.79030 A13 1.93224 0.02265 0.04572 0.00000 0.03984 1.97209 A14 2.03661 0.00282 0.00972 0.00000 0.00403 2.04065 A15 1.43236 0.00751 0.02017 0.00000 0.02671 1.45907 A16 1.44051 0.04612 0.12933 0.00000 0.13318 1.57369 A17 2.31296 -0.02269 -0.04218 0.00000 -0.04660 2.26636 A18 1.61668 0.06782 0.17703 0.00000 0.17773 1.79441 A19 1.68013 0.05377 0.13339 0.00000 0.13412 1.81425 A20 2.11461 -0.00454 -0.00053 0.00000 -0.00052 2.11409 A21 2.14453 0.00668 0.01075 0.00000 0.01074 2.15527 A22 2.02394 -0.00213 -0.01019 0.00000 -0.01020 2.01374 A23 3.30093 0.11907 0.31867 0.00000 0.31994 3.62087 A24 3.29681 0.12159 0.31043 0.00000 0.31185 3.60865 A25 3.15674 0.01011 0.03030 0.00000 0.03129 3.18804 A26 3.13962 -0.00158 -0.00394 0.00000 -0.00504 3.13458 D1 -0.09784 0.00007 -0.00137 0.00000 0.00134 -0.09651 D2 3.02556 -0.00060 -0.00248 0.00000 0.00139 3.02694 D3 1.74787 0.00067 0.00166 0.00000 -0.00092 1.74695 D4 2.90490 0.01907 0.05427 0.00000 0.05471 2.95961 D5 -1.55915 -0.01106 -0.02530 0.00000 -0.02536 -1.58450 D6 -1.41073 0.00163 0.00293 0.00000 -0.00038 -1.41110 D7 -0.25370 0.02003 0.05555 0.00000 0.05525 -0.19844 D8 1.56544 -0.01010 -0.02403 0.00000 -0.02481 1.54063 D9 1.77800 -0.04602 -0.13241 0.00000 -0.11987 1.65812 D10 3.00430 0.02029 0.05875 0.00000 0.05342 3.05772 D11 -1.42496 0.01697 0.04876 0.00000 0.04779 -1.37717 D12 1.71372 -0.01676 -0.04675 0.00000 -0.04750 1.66622 D13 -3.04244 -0.01050 -0.03308 0.00000 -0.03316 -3.07560 D14 0.14825 -0.05959 -0.16846 0.00000 -0.16970 -0.02145 D15 -1.47602 0.03123 0.08833 0.00000 0.08897 -1.38705 D16 0.05100 0.03749 0.10201 0.00000 0.10331 0.15432 D17 -3.04149 -0.01160 -0.03337 0.00000 -0.03322 -3.07471 D18 -2.94003 0.01953 0.05895 0.00000 0.05889 -2.88114 D19 -1.41300 0.02579 0.07263 0.00000 0.07323 -1.33978 D20 1.77769 -0.02329 -0.06275 0.00000 -0.06331 1.71438 D21 -1.62275 0.01956 0.05495 0.00000 0.05328 -1.56947 D22 2.83783 0.02241 0.06383 0.00000 0.05687 2.89470 D23 1.58117 -0.04462 -0.12578 0.00000 -0.11396 1.46722 D24 -1.64616 -0.01211 -0.02716 0.00000 -0.02694 -1.67311 D25 1.47732 -0.01224 -0.02811 0.00000 -0.02763 1.44969 D26 2.84646 0.01656 0.04579 0.00000 0.04615 2.89260 D27 -0.31325 0.01642 0.04484 0.00000 0.04546 -0.26779 D28 1.65933 0.00029 -0.00475 0.00000 -0.00740 1.65193 D29 -1.50038 0.00015 -0.00570 0.00000 -0.00808 -1.50846 D30 0.01095 -0.00457 -0.01338 0.00000 -0.01084 0.00011 D31 3.13612 -0.00370 -0.01094 0.00000 -0.00981 3.12631 Item Value Threshold Converged? Maximum Force 0.121587 0.000450 NO RMS Force 0.030995 0.000300 NO Maximum Displacement 0.456699 0.001800 NO RMS Displacement 0.170555 0.001200 NO Predicted change in Energy=-1.552391D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880629 4.278005 2.589270 2 1 0 1.763463 4.816479 2.311249 3 1 0 -0.042320 4.834649 2.520825 4 6 0 0.944636 3.001941 2.970712 5 1 0 2.000153 2.716149 2.813683 6 6 0 0.297119 1.675696 3.457953 7 1 0 0.112175 1.313702 4.469374 8 1 0 -0.695554 2.172930 3.645712 9 6 0 -0.032264 0.642058 2.378326 10 1 0 0.870336 -0.028824 2.398052 11 1 0 -0.541633 -0.235009 2.771154 12 6 0 0.287638 1.036543 0.899392 13 1 0 -0.648394 1.519848 0.566826 14 6 0 1.083680 1.109967 -0.167168 15 1 0 0.750010 1.566294 -1.076577 16 1 0 2.097159 0.736586 -0.181265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070816 0.000000 3 H 1.079987 1.817995 0.000000 4 C 1.333392 2.097121 2.129624 0.000000 5 H 1.934707 2.172521 2.957279 1.104740 0.000000 6 C 2.804836 3.650974 3.312463 1.554223 2.097129 7 H 3.593384 4.433250 4.027130 2.406062 2.876218 8 H 2.834037 3.849144 2.962572 1.957832 2.873011 9 C 3.754729 4.544769 4.195024 2.621889 2.936343 10 H 4.311084 4.927694 4.949886 3.085287 2.997350 11 H 4.735315 5.571581 5.100334 3.567445 3.895101 12 C 3.703296 4.296430 4.142888 2.929983 3.068924 13 H 3.746415 4.441604 3.895298 3.242377 3.673459 14 C 4.204241 4.510308 4.729316 3.666767 3.507878 15 H 4.561675 4.802932 4.924553 4.298779 4.244896 16 H 4.658054 4.792651 5.354697 4.049086 3.591350 6 7 8 9 10 6 C 0.000000 7 H 1.090054 0.000000 8 H 1.126008 1.438443 0.000000 9 C 1.530522 2.201012 2.095183 0.000000 10 H 2.087428 2.582162 2.975968 1.124793 0.000000 11 H 2.196814 2.389544 2.566459 1.087666 1.474915 12 C 2.637203 3.585022 3.130546 1.563714 1.928866 13 H 3.045800 3.981312 3.147742 2.105151 2.838717 14 C 3.752363 4.741609 4.339771 2.818476 2.814731 15 H 4.558403 5.588221 4.975708 3.660945 3.825170 16 H 4.167251 5.089369 4.950564 3.330898 2.956995 11 12 13 14 15 11 H 0.000000 12 C 2.409985 0.000000 13 H 2.819571 1.104690 0.000000 14 C 3.617228 1.332900 1.925313 0.000000 15 H 4.440503 2.097350 2.158348 1.070792 0.000000 16 H 4.077254 2.128887 2.951475 1.080163 1.817914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.101563 -1.168090 0.189916 2 1 0 -2.338942 -2.009223 -0.428785 3 1 0 -2.431835 -1.239650 1.215670 4 6 0 -1.425613 -0.126161 -0.295276 5 1 0 -1.145885 -0.427721 -1.320588 6 6 0 -0.759916 1.271061 -0.153062 7 1 0 -1.173597 2.266590 -0.314331 8 1 0 -1.217889 1.439508 0.861718 9 6 0 0.742440 1.282837 0.138977 10 1 0 1.190321 1.399181 -0.886218 11 1 0 1.137608 2.284520 0.292244 12 6 0 1.444613 -0.105831 0.293103 13 1 0 1.347737 -0.310662 1.374306 14 6 0 2.086366 -1.173970 -0.180029 15 1 0 2.379586 -1.975176 0.467032 16 1 0 2.334933 -1.306439 -1.222823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5691806 2.3855135 1.6953828 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 214.4632533253 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) = -231.499171257 A.U. after 13 cycles Convg = 0.4495D-08 -V/T = 2.0031 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 -0.055028146 -0.015997147 0.014358908 2 1 0.001218189 -0.005324415 -0.002815344 3 1 0.001555317 0.001087972 0.004753647 4 6 0.123853186 -0.035855790 -0.004016192 5 1 -0.004858525 0.002401621 0.005806534 6 6 -0.148960028 0.086332639 -0.008623756 7 1 0.059681723 -0.008530692 0.006610453 8 1 -0.014149413 -0.006790740 -0.019182820 9 6 0.161047531 -0.067009552 -0.004679825 10 1 0.013309450 0.008022740 0.017993043 11 1 -0.048890837 0.019694830 -0.022451423 12 6 -0.122163967 0.051062396 -0.035844412 13 1 0.004786938 -0.001504411 0.003229122 14 6 0.033232190 -0.028311662 0.042517400 15 1 -0.003477998 0.001063041 0.003052664 16 1 -0.001155609 -0.000340830 -0.000707998 ------------------------------------------------------------------- Cartesian Forces: Max 0.161047531 RMS 0.048121823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.087075478 RMS 0.021982439 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.923 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.52427. Iteration 1 RMS(Cart)= 0.14899487 RMS(Int)= 0.04665762 Iteration 2 RMS(Cart)= 0.14116960 RMS(Int)= 0.01093209 Iteration 3 RMS(Cart)= 0.01204139 RMS(Int)= 0.00663371 Iteration 4 RMS(Cart)= 0.00009193 RMS(Int)= 0.00663338 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00663338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02355 -0.00094 -0.00528 0.00000 -0.00528 2.01827 R2 2.04088 -0.00107 0.01544 0.00000 0.01544 2.05632 R3 2.51975 -0.02150 0.03386 0.00000 0.03472 2.55447 R4 2.08766 -0.00609 0.05299 0.00000 0.05299 2.14064 R5 2.93705 -0.02369 0.07563 0.00000 0.07490 3.01196 R6 2.05990 -0.00116 0.00679 0.00000 0.00679 2.06669 R7 2.12785 0.00628 0.07366 0.00000 0.07366 2.20150 R8 2.89227 0.00161 -0.01699 0.00000 -0.01699 2.87528 R9 2.12555 0.00621 0.07132 0.00000 0.07132 2.19687 R10 2.05539 -0.00109 0.00220 0.00000 0.00220 2.05759 R11 2.95499 -0.02422 0.09386 0.00000 0.09306 3.04805 R12 2.08756 -0.00569 0.05289 0.00000 0.05289 2.14045 R13 2.51882 -0.02032 0.03292 0.00000 0.03387 2.55269 R14 2.02350 -0.00106 -0.00532 0.00000 -0.00532 2.01818 R15 2.04121 -0.00096 0.01578 0.00000 0.01578 2.05699 A1 2.01410 0.00290 -0.01517 0.00000 -0.01516 1.99894 A2 2.11290 -0.00623 -0.00200 0.00000 -0.00197 2.11093 A3 2.15605 0.00335 0.01718 0.00000 0.01721 2.17326 A4 1.82634 0.04273 0.21676 0.00000 0.21852 2.04487 A5 1.79452 0.04154 0.27092 0.00000 0.27163 2.06615 A6 2.27174 -0.02114 -0.07092 0.00000 -0.07596 2.19578 A7 1.61355 0.01866 0.17907 0.00000 0.18626 1.79981 A8 2.03176 0.00534 0.00453 0.00000 -0.01021 2.02154 A9 1.41249 0.01609 0.05979 0.00000 0.07186 1.48435 A10 1.97548 0.01217 0.06200 0.00000 0.04578 2.02126 A11 1.79889 -0.00455 -0.08947 0.00000 -0.09068 1.70822 A12 1.79030 -0.00560 -0.09653 0.00000 -0.09851 1.69179 A13 1.97209 0.01371 0.06073 0.00000 0.04461 2.01669 A14 2.04065 0.00427 0.00615 0.00000 -0.00764 2.03301 A15 1.45907 0.01287 0.04071 0.00000 0.05341 1.51248 A16 1.57369 0.02333 0.20300 0.00000 0.21005 1.78373 A17 2.26636 -0.02162 -0.07103 0.00000 -0.07672 2.18965 A18 1.79441 0.04227 0.27091 0.00000 0.27227 2.06668 A19 1.81425 0.04481 0.20443 0.00000 0.20592 2.02016 A20 2.11409 -0.00650 -0.00080 0.00000 -0.00079 2.11330 A21 2.15527 0.00372 0.01637 0.00000 0.01636 2.17162 A22 2.01374 0.00278 -0.01555 0.00000 -0.01558 1.99816 A23 3.62087 0.08427 0.48768 0.00000 0.49015 4.11102 A24 3.60865 0.08708 0.47534 0.00000 0.47818 4.08684 A25 3.18804 0.00755 0.04770 0.00000 0.04861 3.23664 A26 3.13458 -0.00104 -0.00769 0.00000 -0.01000 3.12458 D1 -0.09651 0.00153 0.00204 0.00000 0.00414 -0.09236 D2 3.02694 0.00247 0.00211 0.00000 0.01014 3.03708 D3 1.74695 -0.00255 -0.00140 0.00000 -0.00536 1.74159 D4 2.95961 0.01132 0.08340 0.00000 0.08403 3.04364 D5 -1.58450 -0.00424 -0.03865 0.00000 -0.03650 -1.62101 D6 -1.41110 -0.00179 -0.00058 0.00000 -0.00738 -1.41848 D7 -0.19844 0.01208 0.08422 0.00000 0.08201 -0.11643 D8 1.54063 -0.00348 -0.03782 0.00000 -0.03853 1.50210 D9 1.65812 -0.02938 -0.18272 0.00000 -0.15802 1.50010 D10 3.05772 0.00975 0.08143 0.00000 0.07206 3.12978 D11 -1.37717 0.01546 0.07285 0.00000 0.06700 -1.31016 D12 1.66622 -0.01736 -0.07240 0.00000 -0.07305 1.59317 D13 -3.07560 -0.00257 -0.05055 0.00000 -0.05057 -3.12618 D14 -0.02145 -0.04255 -0.25867 0.00000 -0.25922 -0.28066 D15 -1.38705 0.02189 0.13562 0.00000 0.13604 -1.25101 D16 0.15432 0.03668 0.15748 0.00000 0.15851 0.31283 D17 -3.07471 -0.00330 -0.05064 0.00000 -0.05013 -3.12485 D18 -2.88114 0.00354 0.08976 0.00000 0.08928 -2.79186 D19 -1.33978 0.01833 0.11162 0.00000 0.11175 -1.22803 D20 1.71438 -0.02166 -0.09650 0.00000 -0.09689 1.61749 D21 -1.56947 0.01751 0.08121 0.00000 0.07460 -1.49487 D22 2.89470 0.01103 0.08668 0.00000 0.07459 2.96929 D23 1.46722 -0.02800 -0.17370 0.00000 -0.14958 1.31764 D24 -1.67311 -0.00473 -0.04107 0.00000 -0.03906 -1.71217 D25 1.44969 -0.00451 -0.04211 0.00000 -0.04020 1.40949 D26 2.89260 0.00933 0.07034 0.00000 0.07038 2.96298 D27 -0.26779 0.00955 0.06930 0.00000 0.06924 -0.19855 D28 1.65193 -0.00234 -0.01127 0.00000 -0.01617 1.63576 D29 -1.50846 -0.00212 -0.01232 0.00000 -0.01732 -1.52577 D30 0.00011 -0.00150 -0.01652 0.00000 -0.01152 -0.01141 D31 3.12631 -0.00107 -0.01496 0.00000 -0.01235 3.11396 Item Value Threshold Converged? Maximum Force 0.087075 0.000450 NO RMS Force 0.021982 0.000300 NO Maximum Displacement 0.779800 0.001800 NO RMS Displacement 0.273568 0.001200 NO Predicted change in Energy=-1.037512D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781154 4.174940 2.654404 2 1 0 1.416251 4.959832 2.306167 3 1 0 -0.259912 4.461934 2.788221 4 6 0 1.269841 2.935837 2.884801 5 1 0 2.351334 2.746394 2.606098 6 6 0 0.391898 1.706467 3.392985 7 1 0 0.333223 1.344722 4.423401 8 1 0 -0.643551 2.193473 3.611754 9 6 0 -0.060897 0.727034 2.320258 10 1 0 0.845365 0.003232 2.399556 11 1 0 -0.672858 -0.102790 2.670182 12 6 0 0.041385 1.235252 0.792876 13 1 0 -0.819983 1.833645 0.365171 14 6 0 1.084771 1.030890 -0.040374 15 1 0 1.074743 1.408352 -1.039370 16 1 0 1.994069 0.497799 0.231387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068023 0.000000 3 H 1.088160 1.813780 0.000000 4 C 1.351767 2.110169 2.162971 0.000000 5 H 2.123332 2.421497 3.129672 1.132780 0.000000 6 C 2.605836 3.579785 2.895375 1.593858 2.353726 7 H 3.367511 4.327199 3.569683 2.403370 3.056149 8 H 2.621549 3.687830 2.443625 2.177300 3.207242 9 C 3.564935 4.483163 3.769360 2.639770 3.158857 10 H 4.179978 4.990242 4.610067 3.002634 3.136166 11 H 4.518116 5.488809 4.584884 3.612948 4.155441 12 C 3.557290 4.248860 3.805740 2.962642 3.302603 13 H 3.644982 4.305956 3.618391 3.454089 3.988999 14 C 4.151995 4.588325 4.645556 3.495672 3.398668 15 H 4.624303 4.891039 5.075049 4.215495 4.087722 16 H 4.567663 4.954627 5.228021 3.675478 3.289843 6 7 8 9 10 6 C 0.000000 7 H 1.093645 0.000000 8 H 1.164985 1.527493 0.000000 9 C 1.521531 2.227124 2.039091 0.000000 10 H 2.023250 2.481498 2.912636 1.162535 0.000000 11 H 2.220261 2.486215 2.481983 1.088830 1.545794 12 C 2.665609 3.643881 3.055061 1.612961 2.178458 13 H 3.263816 4.247136 3.271224 2.371321 3.203517 14 C 3.567132 4.537466 4.204371 2.641489 2.658318 15 H 4.494544 5.513236 5.020150 3.611228 3.721987 16 H 3.744801 4.587883 4.610773 2.939186 2.503013 11 12 13 14 15 11 H 0.000000 12 C 2.413457 0.000000 13 H 3.014051 1.132679 0.000000 14 C 3.423682 1.350823 2.106412 0.000000 15 H 4.370176 2.110668 2.396580 1.067975 0.000000 16 H 3.663458 2.161500 3.117896 1.088514 1.813585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057854 -1.012398 0.315034 2 1 0 -2.427412 -1.971790 0.025782 3 1 0 -2.288992 -0.729453 1.340026 4 6 0 -1.352704 -0.249425 -0.549784 5 1 0 -1.095079 -0.708331 -1.552892 6 6 0 -0.755913 1.185909 -0.197588 7 1 0 -1.199330 2.147727 -0.470252 8 1 0 -1.190438 1.400297 0.861854 9 6 0 0.719707 1.217727 0.171993 10 1 0 1.128865 1.404342 -0.900039 11 1 0 1.119064 2.198239 0.426276 12 6 0 1.396214 -0.195860 0.553769 13 1 0 1.314412 -0.561244 1.622770 14 6 0 2.048568 -1.016169 -0.298435 15 1 0 2.463524 -1.941639 0.036061 16 1 0 2.187282 -0.816853 -1.359517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8196071 2.3923074 1.8445251 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 214.7730040881 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) = -231.595591065 A.U. after 13 cycles Convg = 0.4193D-08 -V/T = 2.0054 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 0.001800612 -0.037907015 0.012051450 2 1 0.004443306 0.000490644 -0.003626646 3 1 0.009548772 -0.007902012 0.003546524 4 6 0.009015425 -0.001681571 -0.000934051 5 1 -0.034100993 0.002501389 0.013939287 6 6 -0.113707625 0.088381458 0.007595837 7 1 0.046626694 -0.014931948 -0.008139658 8 1 0.028330409 0.011177580 -0.015009921 9 6 0.124204045 -0.070748098 -0.026542117 10 1 -0.011729302 0.019088801 -0.022989416 11 1 -0.037165207 0.026714193 -0.010462613 12 6 -0.017006484 0.002023788 -0.004275111 13 1 0.023906318 -0.019287871 0.019291929 14 6 -0.019567805 -0.004423363 0.036067148 15 1 -0.002945921 0.003616324 -0.002780813 16 1 -0.011652246 0.002887701 0.002268172 ------------------------------------------------------------------- Cartesian Forces: Max 0.124204045 RMS 0.034012347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.055947505 RMS 0.017052848 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00293 0.00332 0.00409 0.00589 Eigenvalues --- 0.01270 0.01654 0.01676 0.01767 0.01772 Eigenvalues --- 0.03142 0.05566 0.05660 0.05880 0.08178 Eigenvalues --- 0.09264 0.13226 0.14416 0.14519 0.15908 Eigenvalues --- 0.15966 0.15999 0.16000 0.16000 0.16553 Eigenvalues --- 0.19615 0.20303 0.28720 0.29995 0.30702 Eigenvalues --- 0.34594 0.35086 0.35218 0.35223 0.36341 Eigenvalues --- 0.36573 0.36783 0.36839 0.36985 0.37087 Eigenvalues --- 0.62172 0.62469 RFO step: Lambda=-8.24654842D-02 EMin= 2.45173797D-03 Quartic linear search produced a step of 0.06372. Iteration 1 RMS(Cart)= 0.12719386 RMS(Int)= 0.01005776 Iteration 2 RMS(Cart)= 0.01523385 RMS(Int)= 0.00284268 Iteration 3 RMS(Cart)= 0.00009602 RMS(Int)= 0.00284170 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00284170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01827 0.00419 -0.00034 0.00978 0.00944 2.02771 R2 2.05632 -0.01078 0.00098 -0.02552 -0.02454 2.03178 R3 2.55447 -0.04717 0.00221 -0.07080 -0.06837 2.48610 R4 2.14064 -0.03640 0.00338 -0.08753 -0.08415 2.05649 R5 3.01196 -0.04921 0.00477 -0.13399 -0.12940 2.88255 R6 2.06669 -0.00523 0.00043 -0.01276 -0.01232 2.05437 R7 2.20150 -0.02333 0.00469 -0.06299 -0.05829 2.14321 R8 2.87528 0.01818 -0.00108 0.05043 0.04935 2.92463 R9 2.19687 -0.02260 0.00454 -0.06101 -0.05646 2.14041 R10 2.05759 -0.00283 0.00014 -0.00671 -0.00657 2.05102 R11 3.04805 -0.05595 0.00593 -0.15369 -0.14786 2.90019 R12 2.14045 -0.03565 0.00337 -0.08586 -0.08249 2.05796 R13 2.55269 -0.04679 0.00216 -0.06991 -0.06763 2.48505 R14 2.01818 0.00391 -0.00034 0.00918 0.00884 2.02702 R15 2.05699 -0.01058 0.00101 -0.02514 -0.02413 2.03286 A1 1.99894 0.00644 -0.00097 0.02784 0.02687 2.02581 A2 2.11093 0.00009 -0.00013 0.00009 -0.00004 2.11089 A3 2.17326 -0.00652 0.00110 -0.02786 -0.02677 2.14648 A4 2.04487 0.01149 0.01392 0.05560 0.06986 2.11473 A5 2.06615 0.00082 0.01731 0.00733 0.02484 2.09099 A6 2.19578 -0.01185 -0.00484 -0.05748 -0.06971 2.12608 A7 1.79981 -0.01244 0.01187 -0.04702 -0.03769 1.76212 A8 2.02154 0.01331 -0.00065 0.03809 0.02781 2.04936 A9 1.48435 0.01523 0.00458 0.11967 0.12699 1.61134 A10 2.02126 -0.00820 0.00292 -0.04486 -0.05029 1.97097 A11 1.70822 0.01750 -0.00578 0.12756 0.12292 1.83114 A12 1.69179 0.01882 -0.00628 0.13774 0.13220 1.82399 A13 2.01669 -0.00501 0.00284 -0.03415 -0.04007 1.97662 A14 2.03301 0.01051 -0.00049 0.02883 0.01829 2.05130 A15 1.51248 0.01377 0.00340 0.10896 0.11440 1.62688 A16 1.78373 -0.01080 0.01338 -0.04146 -0.03019 1.75354 A17 2.18965 -0.01238 -0.00489 -0.05876 -0.07094 2.11871 A18 2.06668 0.00183 0.01735 0.00960 0.02709 2.09377 A19 2.02016 0.01620 0.01312 0.07509 0.08836 2.10852 A20 2.11330 -0.00087 -0.00005 -0.00394 -0.00399 2.10931 A21 2.17162 -0.00562 0.00104 -0.02415 -0.02309 2.14853 A22 1.99816 0.00649 -0.00099 0.02808 0.02708 2.02524 A23 4.11102 0.01231 0.03123 0.06293 0.09470 4.20572 A24 4.08684 0.01803 0.03047 0.08469 0.11546 4.20230 A25 3.23664 -0.00103 0.00310 -0.01362 -0.01032 3.22632 A26 3.12458 0.00163 -0.00064 0.01520 0.01400 3.13858 D1 -0.09236 0.00298 0.00026 0.01869 0.01878 -0.07358 D2 3.03708 0.00453 0.00065 0.02652 0.02887 3.06595 D3 1.74159 -0.00842 -0.00034 -0.09024 -0.09178 1.64982 D4 3.04364 0.00073 0.00535 0.00860 0.01519 3.05884 D5 -1.62101 0.00839 -0.00233 0.09605 0.09377 -1.52724 D6 -1.41848 -0.00832 -0.00047 -0.08424 -0.08661 -1.50509 D7 -0.11643 0.00083 0.00523 0.01460 0.02036 -0.09608 D8 1.50210 0.00849 -0.00245 0.10205 0.09893 1.60103 D9 1.50010 -0.00989 -0.01007 -0.11082 -0.11646 1.38364 D10 3.12978 -0.00308 0.00459 -0.01010 -0.00579 3.12399 D11 -1.31016 0.01541 0.00427 0.12724 0.12878 -1.18138 D12 1.59317 -0.01612 -0.00465 -0.13949 -0.14276 1.45042 D13 -3.12618 0.00761 -0.00322 0.04365 0.03929 -3.08689 D14 -0.28066 -0.01719 -0.01652 -0.17701 -0.19361 -0.47428 D15 -1.25101 0.00783 0.00867 0.07867 0.08688 -1.16413 D16 0.31283 0.03156 0.01010 0.26182 0.26893 0.58175 D17 -3.12485 0.00676 -0.00319 0.04115 0.03602 -3.08882 D18 -2.79186 -0.01658 0.00569 -0.11072 -0.10195 -2.89382 D19 -1.22803 0.00716 0.00712 0.07243 0.08009 -1.14793 D20 1.61749 -0.01765 -0.00617 -0.14824 -0.15281 1.46467 D21 -1.49487 0.01717 0.00475 0.14412 0.14643 -1.34844 D22 2.96929 -0.00239 0.00475 -0.00361 0.00097 2.97026 D23 1.31764 -0.00841 -0.00953 -0.09420 -0.09871 1.21893 D24 -1.71217 0.00816 -0.00249 0.09446 0.09149 -1.62068 D25 1.40949 0.00831 -0.00256 0.10088 0.09717 1.50666 D26 2.96298 -0.00122 0.00448 -0.00412 0.00131 2.96429 D27 -0.19855 -0.00107 0.00441 0.00229 0.00699 -0.19156 D28 1.63576 -0.00709 -0.00103 -0.08536 -0.08732 1.54844 D29 -1.52577 -0.00694 -0.00110 -0.07895 -0.08164 -1.60742 D30 -0.01141 0.00200 -0.00073 0.00923 0.00939 -0.00202 D31 3.11396 0.00243 -0.00079 0.00861 0.00988 3.12384 Item Value Threshold Converged? Maximum Force 0.055948 0.000450 NO RMS Force 0.017053 0.000300 NO Maximum Displacement 0.351047 0.001800 NO RMS Displacement 0.127853 0.001200 NO Predicted change in Energy=-6.091854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752099 4.166308 2.769365 2 1 0 1.351564 5.004583 2.470521 3 1 0 -0.288103 4.369715 2.949928 4 6 0 1.280581 2.968474 2.898485 5 1 0 2.321290 2.781357 2.641191 6 6 0 0.381494 1.807921 3.312662 7 1 0 0.412088 1.388753 4.315259 8 1 0 -0.591567 2.352331 3.520123 9 6 0 0.028275 0.758827 2.231066 10 1 0 0.913182 0.051886 2.221800 11 1 0 -0.656753 -0.005792 2.583324 12 6 0 0.025776 1.221742 0.767831 13 1 0 -0.811181 1.802194 0.382398 14 6 0 1.043300 0.911793 -0.005402 15 1 0 1.069027 1.222585 -1.031722 16 1 0 1.895759 0.354336 0.340690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073020 0.000000 3 H 1.075173 1.822470 0.000000 4 C 1.315588 2.081810 2.104018 0.000000 5 H 2.096873 2.431508 3.070363 1.088250 0.000000 6 C 2.448369 3.445125 2.672588 1.525380 2.271841 7 H 3.196906 4.166522 3.352690 2.292825 2.896015 8 H 2.378989 3.451357 2.118266 2.066640 3.072673 9 C 3.524857 4.453637 3.695317 2.626073 3.084923 10 H 4.153822 4.978277 4.540583 3.016516 3.099785 11 H 4.407481 5.399066 4.406286 3.563544 4.079251 12 C 3.633752 4.355083 3.843150 3.027424 3.348322 13 H 3.705467 4.392381 3.668512 3.473668 3.984128 14 C 4.286723 4.793344 4.739602 3.566343 3.483243 15 H 4.818113 5.162271 5.253547 4.305742 4.181892 16 H 4.662355 5.143649 5.263140 3.708704 3.371026 6 7 8 9 10 6 C 0.000000 7 H 1.087124 0.000000 8 H 1.134138 1.602512 0.000000 9 C 1.547647 2.210878 2.141291 0.000000 10 H 2.134556 2.533945 3.040058 1.132656 0.000000 11 H 2.213468 2.467139 2.538224 1.085353 1.612055 12 C 2.635585 3.572307 3.038825 1.534716 2.066416 13 H 3.163692 4.139410 3.193148 2.282734 3.069267 14 C 3.500083 4.392497 4.144546 2.460785 2.390983 15 H 4.437228 5.389749 4.975258 3.456013 3.461247 16 H 3.638479 4.366749 4.504173 2.687868 2.143714 11 12 13 14 15 11 H 0.000000 12 C 2.295365 0.000000 13 H 2.852496 1.089027 0.000000 14 C 3.230116 1.315033 2.093395 0.000000 15 H 4.189963 2.080087 2.422987 1.072654 0.000000 16 H 3.416785 2.105155 3.070107 1.075744 1.822323 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140644 -0.889390 0.302482 2 1 0 -2.588871 -1.831274 0.050852 3 1 0 -2.345856 -0.517287 1.290118 4 6 0 -1.385949 -0.246762 -0.562524 5 1 0 -1.140574 -0.682816 -1.528929 6 6 0 -0.761298 1.082246 -0.149810 7 1 0 -1.137539 2.032191 -0.521141 8 1 0 -1.238427 1.238213 0.867191 9 6 0 0.762862 1.100659 0.118158 10 1 0 1.229868 1.215420 -0.907339 11 1 0 1.126394 2.064915 0.458813 12 6 0 1.418130 -0.208709 0.578087 13 1 0 1.308606 -0.538525 1.610175 14 6 0 2.105166 -0.921502 -0.287487 15 1 0 2.573191 -1.841116 0.005512 16 1 0 2.223603 -0.638977 -1.318689 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6148734 2.2688528 1.8631142 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 218.8442522219 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) = -231.651199472 A.U. after 13 cycles Convg = 0.1753D-08 -V/T = 2.0026 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 0.010164819 0.008093107 -0.001796647 2 1 -0.000436129 0.001213732 -0.001620234 3 1 0.002149882 -0.001423955 0.001561055 4 6 0.003553163 -0.019715474 0.001584197 5 1 -0.009147619 0.001689997 0.005513209 6 6 -0.082757280 0.037529942 0.007457404 7 1 0.033001012 -0.009868529 -0.005701196 8 1 0.014134352 -0.008844654 -0.013365126 9 6 0.077076153 -0.046061137 0.001576564 10 1 -0.008811056 0.018115391 0.001354766 11 1 -0.025870276 0.019902561 -0.006967728 12 6 -0.017798565 -0.000642417 0.016207580 13 1 0.008004175 -0.005145502 0.005130181 14 6 -0.001432726 0.004679107 -0.010050077 15 1 0.001199729 0.000407554 -0.001287538 16 1 -0.003029633 0.000070276 0.000403590 ------------------------------------------------------------------- Cartesian Forces: Max 0.082757280 RMS 0.020973886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018817321 RMS 0.007064267 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.56D-02 DEPred=-6.09D-02 R= 9.13D-01 SS= 1.41D+00 RLast= 7.08D-01 DXNew= 8.4853D-01 2.1250D+00 Trust test= 9.13D-01 RLast= 7.08D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00284 0.00325 0.00407 0.00546 Eigenvalues --- 0.01249 0.01711 0.01742 0.01753 0.01917 Eigenvalues --- 0.03124 0.05133 0.05255 0.05874 0.09432 Eigenvalues --- 0.11708 0.13267 0.14079 0.14793 0.15942 Eigenvalues --- 0.15984 0.15999 0.16000 0.16163 0.17091 Eigenvalues --- 0.18851 0.19637 0.25927 0.29410 0.30657 Eigenvalues --- 0.34189 0.35086 0.35218 0.35245 0.36339 Eigenvalues --- 0.36518 0.36784 0.36796 0.36985 0.37066 Eigenvalues --- 0.62236 0.64955 RFO step: Lambda=-3.82766407D-02 EMin= 2.45307903D-03 Quartic linear search produced a step of 0.40058. Iteration 1 RMS(Cart)= 0.14495338 RMS(Int)= 0.01604115 Iteration 2 RMS(Cart)= 0.02280227 RMS(Int)= 0.00592999 Iteration 3 RMS(Cart)= 0.00026959 RMS(Int)= 0.00592523 Iteration 4 RMS(Cart)= 0.00000257 RMS(Int)= 0.00592523 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00592523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02771 0.00116 0.00378 0.00069 0.00448 2.03219 R2 2.03178 -0.00209 -0.00983 0.00016 -0.00967 2.02211 R3 2.48610 0.00584 -0.02739 0.02367 -0.00274 2.48336 R4 2.05649 -0.01034 -0.03371 -0.00967 -0.04338 2.01312 R5 2.88255 -0.00824 -0.05184 0.00440 -0.04830 2.83425 R6 2.05437 -0.00052 -0.00494 0.00151 -0.00342 2.05094 R7 2.14321 -0.01882 -0.02335 -0.04332 -0.06667 2.07654 R8 2.92463 -0.00527 0.01977 -0.03374 -0.01397 2.91066 R9 2.14041 -0.01820 -0.02262 -0.04186 -0.06448 2.07593 R10 2.05102 0.00005 -0.00263 0.00180 -0.00084 2.05018 R11 2.90019 -0.01274 -0.05923 -0.00658 -0.06667 2.83353 R12 2.05796 -0.01071 -0.03304 -0.01119 -0.04423 2.01373 R13 2.48505 0.00578 -0.02709 0.02358 -0.00253 2.48252 R14 2.02702 0.00138 0.00354 0.00152 0.00506 2.03208 R15 2.03286 -0.00231 -0.00967 -0.00061 -0.01028 2.02258 A1 2.02581 0.00029 0.01076 -0.00628 0.00448 2.03029 A2 2.11089 0.00227 -0.00002 0.01148 0.01146 2.12235 A3 2.14648 -0.00256 -0.01073 -0.00522 -0.01595 2.13053 A4 2.11473 -0.00526 0.02799 -0.07636 -0.04691 2.06782 A5 2.09099 -0.00673 0.00995 -0.07221 -0.06085 2.03013 A6 2.12608 -0.00462 -0.02792 -0.05524 -0.10134 2.02473 A7 1.76212 0.00417 -0.01510 0.10778 0.09284 1.85496 A8 2.04936 0.00091 0.01114 -0.02084 -0.02139 2.02797 A9 1.61134 0.00834 0.05087 0.09452 0.15204 1.76338 A10 1.97097 -0.00332 -0.02014 -0.03054 -0.06769 1.90328 A11 1.83114 -0.00010 0.04924 -0.01353 0.03077 1.86191 A12 1.82399 0.00082 0.05295 -0.00806 0.04170 1.86569 A13 1.97662 -0.00322 -0.01605 -0.03513 -0.06885 1.90777 A14 2.05130 0.00021 0.00733 -0.02039 -0.02618 2.02512 A15 1.62688 0.00758 0.04583 0.08862 0.13961 1.76649 A16 1.75354 0.00464 -0.01209 0.11301 0.10070 1.85425 A17 2.11871 -0.00430 -0.02842 -0.05336 -0.10028 2.01843 A18 2.09377 -0.00616 0.01085 -0.05780 -0.04558 2.04819 A19 2.10852 -0.00353 0.03540 -0.06039 -0.02359 2.08494 A20 2.10931 0.00248 -0.00160 0.01399 0.01237 2.12168 A21 2.14853 -0.00286 -0.00925 -0.00811 -0.01741 2.13112 A22 2.02524 0.00040 0.01085 -0.00567 0.00514 2.03038 A23 4.20572 -0.01198 0.03794 -0.14857 -0.10777 4.09795 A24 4.20230 -0.00968 0.04625 -0.11819 -0.06917 4.13313 A25 3.22632 -0.00191 -0.00413 -0.04748 -0.05103 3.17529 A26 3.13858 -0.00092 0.00561 -0.01595 -0.01033 3.12825 D1 -0.07358 0.00147 0.00752 0.02724 0.03572 -0.03786 D2 3.06595 0.00196 0.01156 0.01867 0.03101 3.09696 D3 1.64982 -0.01218 -0.03676 -0.18962 -0.22796 1.42185 D4 3.05884 0.00447 0.00609 0.05887 0.06056 3.11940 D5 -1.52724 0.00821 0.03756 0.13563 0.17862 -1.34862 D6 -1.50509 -0.01200 -0.03470 -0.18317 -0.21957 -1.72466 D7 -0.09608 0.00465 0.00815 0.06532 0.06896 -0.02712 D8 1.60103 0.00839 0.03963 0.14209 0.18702 1.78805 D9 1.38364 -0.00913 -0.04665 -0.13429 -0.17075 1.21289 D10 3.12399 0.00237 -0.00232 0.03525 0.03264 -3.12655 D11 -1.18138 0.00535 0.05159 0.07974 0.12277 -1.05862 D12 1.45042 -0.00748 -0.05719 -0.10227 -0.15434 1.29607 D13 -3.08689 0.00047 0.01574 -0.01704 -0.00186 -3.08875 D14 -0.47428 -0.01378 -0.07756 -0.22547 -0.29386 -0.76813 D15 -1.16413 0.00633 0.03480 0.10170 0.13223 -1.03190 D16 0.58175 0.01428 0.10773 0.18693 0.28471 0.86647 D17 -3.08882 0.00003 0.01443 -0.02150 -0.00728 -3.09611 D18 -2.89382 -0.00198 -0.04084 0.01091 -0.02917 -2.92298 D19 -1.14793 0.00597 0.03208 0.09613 0.12331 -1.02462 D20 1.46467 -0.00828 -0.06121 -0.11229 -0.16868 1.29599 D21 -1.34844 0.00679 0.05866 0.09761 0.14865 -1.19980 D22 2.97026 0.00274 0.00039 0.04333 0.04264 3.01290 D23 1.21893 -0.00818 -0.03954 -0.12176 -0.14994 1.06898 D24 -1.62068 0.00791 0.03665 0.13176 0.17274 -1.44794 D25 1.50666 0.00808 0.03892 0.13457 0.17747 1.68412 D26 2.96429 0.00395 0.00052 0.06052 0.05876 3.02306 D27 -0.19156 0.00413 0.00280 0.06333 0.06350 -0.12807 D28 1.54844 -0.01129 -0.03498 -0.17663 -0.21428 1.33416 D29 -1.60742 -0.01112 -0.03270 -0.17382 -0.20955 -1.81696 D30 -0.00202 -0.00013 0.00376 -0.00581 -0.00092 -0.00294 D31 3.12384 0.00115 0.00396 0.01101 0.01640 3.14024 Item Value Threshold Converged? Maximum Force 0.018817 0.000450 NO RMS Force 0.007064 0.000300 NO Maximum Displacement 0.376340 0.001800 NO RMS Displacement 0.146305 0.001200 NO Predicted change in Energy=-3.657072D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830798 4.214753 2.765497 2 1 0 1.550715 4.976213 2.523917 3 1 0 -0.188037 4.532468 2.843272 4 6 0 1.187101 2.962910 2.946865 5 1 0 2.211558 2.702183 2.815089 6 6 0 0.253380 1.839383 3.286443 7 1 0 0.369399 1.406393 4.274857 8 1 0 -0.747793 2.284870 3.368179 9 6 0 0.149208 0.705027 2.249732 10 1 0 1.072454 0.114923 2.328297 11 1 0 -0.590867 -0.016138 2.580248 12 6 0 0.044794 1.131436 0.816001 13 1 0 -0.854335 1.617052 0.513853 14 6 0 1.005567 0.947116 -0.060771 15 1 0 0.906764 1.272691 -1.080856 16 1 0 1.926125 0.465730 0.196897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075389 0.000000 3 H 1.070054 1.822677 0.000000 4 C 1.314137 2.089136 2.089318 0.000000 5 H 2.048615 2.385939 3.018077 1.065295 0.000000 6 C 2.499436 3.479113 2.764770 1.499821 2.191132 7 H 3.221482 4.147880 3.483176 2.203394 2.683942 8 H 2.565078 3.638577 2.374984 2.093098 3.039377 9 C 3.612306 4.503601 3.887843 2.580940 2.926012 10 H 4.130151 4.888674 4.622633 2.916642 2.868525 11 H 4.467202 5.432598 4.573978 3.488597 3.911267 12 C 3.731646 4.468454 3.966240 3.033108 3.340429 13 H 3.828528 4.594407 3.790751 3.449397 3.984080 14 C 4.323862 4.817823 4.765806 3.625225 3.578441 15 H 4.843133 5.208180 5.217616 4.376981 4.350209 16 H 4.674679 5.089245 5.292574 3.787399 3.455160 6 7 8 9 10 6 C 0.000000 7 H 1.085313 0.000000 8 H 1.098857 1.685795 0.000000 9 C 1.540254 2.154421 2.133410 0.000000 10 H 2.136045 2.439524 3.017172 1.098535 0.000000 11 H 2.157411 2.411930 2.437232 1.084911 1.687393 12 C 2.578329 3.484919 2.910708 1.499438 2.091991 13 H 2.993946 3.960688 2.933344 2.202763 3.043208 14 C 3.544822 4.406054 4.076954 2.475961 2.530743 15 H 4.452117 5.384264 4.853450 3.462506 3.604192 16 H 3.772307 4.465199 4.529475 2.725588 2.322646 11 12 13 14 15 11 H 0.000000 12 C 2.198536 0.000000 13 H 2.647019 1.065621 0.000000 14 C 3.232868 1.313692 2.058699 0.000000 15 H 4.160247 2.088303 2.400656 1.075330 0.000000 16 H 3.499687 2.089465 3.026047 1.070305 1.822892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190183 -0.930192 0.244999 2 1 0 -2.639957 -1.822456 -0.152531 3 1 0 -2.406546 -0.705173 1.268508 4 6 0 -1.412323 -0.165718 -0.488124 5 1 0 -1.202185 -0.465706 -1.488476 6 6 0 -0.746241 1.092994 -0.017548 7 1 0 -1.097815 2.015034 -0.469368 8 1 0 -1.060809 1.236600 1.025482 9 6 0 0.794006 1.088259 -0.018114 10 1 0 1.113160 1.174088 -1.065756 11 1 0 1.155751 2.026083 0.390124 12 6 0 1.448439 -0.149033 0.519603 13 1 0 1.354778 -0.337974 1.564149 14 6 0 2.106450 -1.000061 -0.234426 15 1 0 2.557384 -1.885161 0.177390 16 1 0 2.225354 -0.852825 -1.287865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6615876 2.2463900 1.8174142 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 219.4699170599 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) = -231.682978545 A.U. after 13 cycles Convg = 0.3094D-08 -V/T = 2.0015 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 0.000749841 0.001675242 0.000197802 2 1 -0.001155563 -0.001443870 -0.000449218 3 1 -0.003178528 0.001312246 0.001519031 4 6 0.006359357 -0.005834843 0.000112863 5 1 0.008933146 -0.003115417 0.000801917 6 6 -0.046979231 0.014772709 0.002580349 7 1 0.015859194 0.000263964 -0.001092423 8 1 0.003686299 -0.000385398 -0.003532367 9 6 0.037657373 -0.023493062 0.009420470 10 1 -0.001408294 0.005229640 -0.001114694 11 1 -0.011201774 0.007440609 -0.006456721 12 6 -0.003833247 -0.000174848 0.003302004 13 1 -0.007019285 0.004221628 -0.001208787 14 6 -0.001482335 0.001290894 -0.006181398 15 1 0.000480245 -0.000340225 0.001296872 16 1 0.002532802 -0.001419267 0.000804299 ------------------------------------------------------------------- Cartesian Forces: Max 0.046979231 RMS 0.010563258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009253977 RMS 0.003576639 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.18D-02 DEPred=-3.66D-02 R= 8.69D-01 SS= 1.41D+00 RLast= 9.08D-01 DXNew= 1.4270D+00 2.7243D+00 Trust test= 8.69D-01 RLast= 9.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00294 0.00326 0.00405 0.00574 Eigenvalues --- 0.01288 0.01760 0.01776 0.02392 0.02478 Eigenvalues --- 0.03244 0.04686 0.04863 0.06184 0.09607 Eigenvalues --- 0.12040 0.13293 0.13407 0.14959 0.15940 Eigenvalues --- 0.15995 0.16000 0.16000 0.16154 0.17493 Eigenvalues --- 0.19293 0.20772 0.25786 0.29473 0.30741 Eigenvalues --- 0.34459 0.35086 0.35218 0.35252 0.36340 Eigenvalues --- 0.36733 0.36783 0.36879 0.36985 0.37719 Eigenvalues --- 0.62423 0.64547 RFO step: Lambda=-1.10590968D-02 EMin= 2.45133703D-03 Quartic linear search produced a step of 0.52424. Iteration 1 RMS(Cart)= 0.10198351 RMS(Int)= 0.01302357 Iteration 2 RMS(Cart)= 0.02290269 RMS(Int)= 0.00664492 Iteration 3 RMS(Cart)= 0.00054088 RMS(Int)= 0.00663977 Iteration 4 RMS(Cart)= 0.00000802 RMS(Int)= 0.00663977 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00663977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03219 -0.00170 0.00235 -0.00748 -0.00513 2.02706 R2 2.02211 0.00353 -0.00507 0.01665 0.01158 2.03369 R3 2.48336 0.00323 -0.00144 0.01052 0.00913 2.49249 R4 2.01312 0.00925 -0.02274 0.05068 0.02794 2.04106 R5 2.83425 0.00041 -0.02532 0.02534 -0.00002 2.83423 R6 2.05094 0.00060 -0.00179 0.00367 0.00187 2.05282 R7 2.07654 -0.00378 -0.03495 0.00803 -0.02692 2.04961 R8 2.91066 0.00436 -0.00732 0.02636 0.01903 2.92969 R9 2.07593 -0.00407 -0.03380 0.00606 -0.02775 2.04818 R10 2.05018 0.00073 -0.00044 0.00325 0.00281 2.05299 R11 2.83353 0.00244 -0.03495 0.04208 0.00728 2.84080 R12 2.01373 0.00819 -0.02319 0.04684 0.02365 2.03738 R13 2.48252 0.00520 -0.00133 0.01411 0.01261 2.49513 R14 2.03208 -0.00138 0.00265 -0.00646 -0.00381 2.02827 R15 2.02258 0.00301 -0.00539 0.01492 0.00953 2.03211 A1 2.03029 0.00007 0.00235 -0.00261 -0.00026 2.03003 A2 2.12235 -0.00020 0.00601 -0.00184 0.00412 2.12647 A3 2.13053 0.00013 -0.00836 0.00443 -0.00391 2.12662 A4 2.06782 0.00484 -0.02459 0.06779 0.04321 2.11102 A5 2.03013 0.00239 -0.03190 0.05550 0.02367 2.05380 A6 2.02473 -0.00549 -0.05313 -0.06964 -0.14164 1.88310 A7 1.85496 0.00357 0.04867 0.03359 0.08670 1.94167 A8 2.02797 -0.00526 -0.01121 -0.04694 -0.06942 1.95855 A9 1.76338 0.00340 0.07971 0.03284 0.12050 1.88388 A10 1.90328 0.00356 -0.03549 0.02448 -0.03258 1.87070 A11 1.86191 0.00221 0.01613 0.04975 0.06067 1.92258 A12 1.86569 0.00169 0.02186 0.03863 0.05420 1.91989 A13 1.90777 0.00223 -0.03609 0.01563 -0.04092 1.86685 A14 2.02512 -0.00403 -0.01372 -0.04017 -0.06482 1.96030 A15 1.76649 0.00304 0.07319 0.03404 0.11682 1.88330 A16 1.85425 0.00290 0.05279 0.02423 0.08185 1.93609 A17 2.01843 -0.00423 -0.05257 -0.05251 -0.12412 1.89431 A18 2.04819 -0.00080 -0.02389 -0.01496 -0.03913 2.00907 A19 2.08494 0.00128 -0.01236 -0.01014 -0.02261 2.06233 A20 2.12168 0.00047 0.00649 0.00350 0.00991 2.13160 A21 2.13112 -0.00033 -0.00913 0.00100 -0.00835 2.12277 A22 2.03038 -0.00014 0.00269 -0.00445 -0.00193 2.02845 A23 4.09795 0.00723 -0.05650 0.12329 0.06688 4.16483 A24 4.13313 0.00048 -0.03626 -0.02509 -0.06173 4.07140 A25 3.17529 -0.00054 -0.02675 -0.04661 -0.07235 3.10294 A26 3.12825 0.00167 -0.00542 0.06876 0.06305 3.19130 D1 -0.03786 0.00063 0.01873 0.01932 0.03904 0.00118 D2 3.09696 0.00085 0.01626 0.01588 0.03288 3.12984 D3 1.42185 -0.00359 -0.11951 -0.04153 -0.15756 1.26430 D4 3.11940 0.00071 0.03175 -0.01066 0.01438 3.13378 D5 -1.34862 0.00336 0.09364 0.03566 0.13200 -1.21662 D6 -1.72466 -0.00320 -0.11511 -0.01160 -0.12333 -1.84800 D7 -0.02712 0.00109 0.03615 0.01927 0.04860 0.02149 D8 1.78805 0.00374 0.09805 0.06560 0.16622 1.95428 D9 1.21289 -0.00345 -0.08951 -0.02694 -0.10346 1.10943 D10 -3.12655 0.00021 0.01711 -0.00052 0.01606 -3.11049 D11 -1.05862 0.00242 0.06436 0.05843 0.11111 -0.94750 D12 1.29607 -0.00556 -0.08091 -0.10375 -0.18150 1.11458 D13 -3.08875 -0.00029 -0.00098 -0.03955 -0.03884 -3.12759 D14 -0.76813 -0.00800 -0.15405 -0.13780 -0.28290 -1.05103 D15 -1.03190 0.00382 0.06932 0.01735 0.08220 -0.94970 D16 0.86647 0.00908 0.14926 0.08155 0.22486 1.09133 D17 -3.09611 0.00138 -0.00382 -0.01670 -0.01920 -3.11530 D18 -2.92298 -0.00262 -0.01529 -0.05374 -0.07204 -2.99502 D19 -1.02462 0.00264 0.06465 0.01047 0.07062 -0.95400 D20 1.29599 -0.00506 -0.08843 -0.08779 -0.17344 1.12256 D21 -1.19980 0.00315 0.07793 0.08862 0.15475 -1.04504 D22 3.01290 0.00136 0.02235 0.04651 0.06866 3.08156 D23 1.06898 -0.00204 -0.07861 0.01613 -0.05365 1.01533 D24 -1.44794 0.00408 0.09056 0.06070 0.15469 -1.29325 D25 1.68412 0.00442 0.09304 0.08924 0.18580 1.86992 D26 3.02306 0.00074 0.03081 -0.00298 0.01982 3.04288 D27 -0.12807 0.00108 0.03329 0.02556 0.05093 -0.07714 D28 1.33416 -0.00485 -0.11233 -0.07487 -0.18161 1.15255 D29 -1.81696 -0.00451 -0.10985 -0.04633 -0.15050 -1.96747 D30 -0.00294 0.00041 -0.00048 0.00706 0.00480 0.00187 D31 3.14024 -0.00073 0.00860 -0.03459 -0.02708 3.11316 Item Value Threshold Converged? Maximum Force 0.009254 0.000450 NO RMS Force 0.003577 0.000300 NO Maximum Displacement 0.319727 0.001800 NO RMS Displacement 0.116503 0.001200 NO Predicted change in Energy=-1.080743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858702 4.211731 2.815253 2 1 0 1.597814 4.973362 2.659487 3 1 0 -0.167534 4.535775 2.815228 4 6 0 1.188792 2.945833 2.983228 5 1 0 2.223084 2.634964 2.969972 6 6 0 0.149706 1.897538 3.249337 7 1 0 0.311227 1.514701 4.253031 8 1 0 -0.850169 2.315793 3.208230 9 6 0 0.266584 0.696071 2.276544 10 1 0 1.213094 0.189373 2.425246 11 1 0 -0.528151 0.001472 2.533812 12 6 0 0.096703 1.105906 0.840210 13 1 0 -0.849662 1.565430 0.604400 14 6 0 0.954705 0.906101 -0.143293 15 1 0 0.737572 1.187035 -1.156178 16 1 0 1.924365 0.475928 0.033010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072675 0.000000 3 H 1.076181 1.825429 0.000000 4 C 1.318966 2.093557 2.096607 0.000000 5 H 2.090854 2.440383 3.058118 1.080081 0.000000 6 C 2.458982 3.450454 2.692469 1.499812 2.218274 7 H 3.104981 4.019580 3.379849 2.104913 2.560552 8 H 2.582489 3.654642 2.355581 2.145912 3.098955 9 C 3.605645 4.496002 3.901534 2.532055 2.840430 10 H 4.056730 4.805146 4.577055 2.812474 2.701429 11 H 4.441717 5.408808 4.557318 3.437896 3.833381 12 C 3.758669 4.529936 3.966676 3.028287 3.375707 13 H 3.848284 4.671993 3.765105 3.423395 4.022636 14 C 4.437274 4.981142 4.815267 3.740380 3.780234 15 H 4.993568 5.443857 5.273076 4.520138 4.618263 16 H 4.778361 5.218422 5.347816 3.917306 3.657378 6 7 8 9 10 6 C 0.000000 7 H 1.086304 0.000000 8 H 1.084609 1.755620 0.000000 9 C 1.550326 2.139778 2.176850 0.000000 10 H 2.174339 2.431185 3.064602 1.083853 0.000000 11 H 2.136945 2.439289 2.431999 1.086397 1.754716 12 C 2.536412 3.443905 2.822749 1.503289 2.144458 13 H 2.846880 3.829197 2.709793 2.190400 3.076357 14 C 3.625039 4.484654 4.059250 2.524526 2.679152 15 H 4.500995 5.435869 4.779442 3.499493 3.748072 16 H 3.938928 4.635714 4.600561 2.798239 2.512133 11 12 13 14 15 11 H 0.000000 12 C 2.116248 0.000000 13 H 2.504389 1.078135 0.000000 14 C 3.191255 1.320367 2.061431 0.000000 15 H 4.077210 2.098299 2.400442 1.073316 0.000000 16 H 3.534679 2.094945 3.034588 1.075348 1.824368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203787 -0.954933 0.213058 2 1 0 -2.694482 -1.803086 -0.223390 3 1 0 -2.374406 -0.793340 1.263269 4 6 0 -1.423008 -0.162220 -0.495223 5 1 0 -1.253311 -0.344145 -1.546261 6 6 0 -0.781782 1.048760 0.114528 7 1 0 -1.203938 1.927221 -0.365208 8 1 0 -0.994057 1.113442 1.176193 9 6 0 0.749102 1.085954 -0.127387 10 1 0 0.954860 1.170280 -1.188183 11 1 0 1.125014 1.982228 0.358043 12 6 0 1.449357 -0.106415 0.462338 13 1 0 1.337577 -0.221613 1.528457 14 6 0 2.215972 -0.967991 -0.180589 15 1 0 2.721705 -1.769177 0.323734 16 1 0 2.345913 -0.920731 -1.247010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8518193 2.1708501 1.7841679 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 218.9088949794 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) = -231.689945562 A.U. after 13 cycles Convg = 0.2339D-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 0.007212537 -0.000062575 -0.002232763 2 1 0.000127990 0.000987046 -0.000747420 3 1 0.001639820 -0.000608772 0.000960900 4 6 -0.007783466 0.012618556 0.000902464 5 1 -0.004065620 0.000054320 -0.000159558 6 6 0.007827999 -0.011403039 0.002122989 7 1 -0.003244493 -0.000568329 0.001880750 8 1 0.001798361 0.001062626 -0.001072900 9 6 -0.002901701 0.001552131 0.000889060 10 1 0.000775925 0.000593126 -0.000556456 11 1 0.001255015 -0.002879238 -0.000832806 12 6 -0.002628549 -0.002288122 -0.011224959 13 1 0.000006706 0.000291079 0.001790773 14 6 0.001244944 0.001609281 0.008176295 15 1 -0.000280988 0.001150049 0.000776788 16 1 -0.000984480 -0.002108139 -0.000673157 ------------------------------------------------------------------- Cartesian Forces: Max 0.012618556 RMS 0.003976966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013603251 RMS 0.002824413 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.97D-03 DEPred=-1.08D-02 R= 6.45D-01 SS= 1.41D+00 RLast= 7.73D-01 DXNew= 2.4000D+00 2.3190D+00 Trust test= 6.45D-01 RLast= 7.73D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00287 0.00326 0.00408 0.00601 Eigenvalues --- 0.01286 0.01762 0.01799 0.02612 0.03124 Eigenvalues --- 0.03384 0.04312 0.04705 0.08307 0.09306 Eigenvalues --- 0.10981 0.12609 0.13285 0.15274 0.15923 Eigenvalues --- 0.15978 0.15994 0.16036 0.16192 0.17809 Eigenvalues --- 0.19971 0.21338 0.25732 0.29382 0.30925 Eigenvalues --- 0.34630 0.35092 0.35218 0.35277 0.36333 Eigenvalues --- 0.36731 0.36786 0.36882 0.36986 0.37965 Eigenvalues --- 0.62646 0.64998 RFO step: Lambda=-4.08627976D-03 EMin= 2.45558026D-03 Quartic linear search produced a step of -0.21050. Iteration 1 RMS(Cart)= 0.12668002 RMS(Int)= 0.00692089 Iteration 2 RMS(Cart)= 0.01060911 RMS(Int)= 0.00146392 Iteration 3 RMS(Cart)= 0.00005634 RMS(Int)= 0.00146371 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00146371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02706 0.00090 0.00108 -0.00079 0.00029 2.02736 R2 2.03369 -0.00175 -0.00244 0.00195 -0.00048 2.03320 R3 2.49249 -0.00144 -0.00192 0.00065 -0.00102 2.49147 R4 2.04106 -0.00391 -0.00588 0.00656 0.00068 2.04173 R5 2.83423 0.00710 0.00000 0.01915 0.01893 2.85316 R6 2.05282 0.00146 -0.00039 0.00409 0.00369 2.05651 R7 2.04961 -0.00121 0.00567 -0.00862 -0.00295 2.04666 R8 2.92969 0.00239 -0.00401 0.01565 0.01164 2.94134 R9 2.04818 0.00032 0.00584 -0.00582 0.00002 2.04821 R10 2.05299 0.00073 -0.00059 0.00274 0.00215 2.05514 R11 2.84080 0.00132 -0.00153 0.00824 0.00654 2.84735 R12 2.03738 -0.00027 -0.00498 0.01243 0.00745 2.04483 R13 2.49513 -0.00661 -0.00266 -0.00340 -0.00587 2.48926 R14 2.02827 -0.00038 0.00080 -0.00291 -0.00211 2.02617 R15 2.03211 -0.00015 -0.00201 0.00441 0.00240 2.03451 A1 2.03003 -0.00030 0.00005 -0.00111 -0.00239 2.02764 A2 2.12647 0.00110 -0.00087 0.00492 0.00348 2.12995 A3 2.12662 -0.00078 0.00082 -0.00284 -0.00346 2.12316 A4 2.11102 -0.00569 -0.00910 -0.04229 -0.05026 2.06076 A5 2.05380 -0.00791 -0.00498 -0.06066 -0.06539 1.98842 A6 1.88310 0.00104 0.02982 -0.03822 -0.00565 1.87744 A7 1.94167 -0.00303 -0.01825 0.00649 -0.01354 1.92813 A8 1.95855 0.00332 0.01461 -0.01723 -0.00085 1.95769 A9 1.88388 -0.00084 -0.02537 0.03328 0.00519 1.88907 A10 1.87070 0.00092 0.00686 0.00523 0.01617 1.88687 A11 1.92258 -0.00135 -0.01277 0.01138 -0.00023 1.92235 A12 1.91989 -0.00008 -0.01141 0.01399 0.00268 1.92257 A13 1.86685 0.00220 0.00861 0.00775 0.01917 1.88602 A14 1.96030 -0.00050 0.01364 -0.02424 -0.00857 1.95173 A15 1.88330 -0.00042 -0.02459 0.03506 0.00907 1.89238 A16 1.93609 -0.00004 -0.01723 0.02025 0.00198 1.93807 A17 1.89431 -0.00109 0.02613 -0.05195 -0.02365 1.87066 A18 2.00907 0.00075 0.00824 0.01929 0.02780 2.03686 A19 2.06233 0.00423 0.00476 0.04162 0.04659 2.10892 A20 2.13160 -0.00120 -0.00209 -0.00364 -0.00649 2.12511 A21 2.12277 0.00092 0.00176 0.00375 0.00483 2.12760 A22 2.02845 0.00037 0.00041 0.00152 0.00123 2.02968 A23 4.16483 -0.01360 -0.01408 -0.10295 -0.11565 4.04918 A24 4.07140 0.00498 0.01300 0.06091 0.07439 4.14579 A25 3.10294 0.00311 0.01523 0.17216 0.18958 3.29252 A26 3.19130 -0.00444 -0.01327 -0.06917 -0.08139 3.10991 D1 0.00118 -0.00127 -0.00822 -0.03632 -0.03947 -0.03829 D2 3.12984 0.00123 -0.00692 0.05734 0.05128 -3.10206 D3 1.26430 -0.00060 0.03317 0.02155 0.05080 1.31510 D4 3.13378 0.00043 -0.00303 0.08720 0.08551 -3.06390 D5 -1.21662 0.00139 -0.02779 0.12159 0.09340 -1.12322 D6 -1.84800 -0.00085 0.02596 -0.04959 -0.02691 -1.87491 D7 0.02149 0.00018 -0.01023 0.01607 0.00779 0.02928 D8 1.95428 0.00114 -0.03499 0.05045 0.01568 1.96996 D9 1.10943 0.00138 0.02178 -0.04388 -0.02102 1.08840 D10 -3.11049 -0.00075 -0.00338 -0.02312 -0.02580 -3.13629 D11 -0.94750 -0.00234 -0.02339 -0.01611 -0.03678 -0.98428 D12 1.11458 0.00141 0.03821 -0.09362 -0.05517 1.05941 D13 -3.12759 0.00211 0.00818 -0.04024 -0.03177 3.12383 D14 -1.05103 0.00189 0.05955 -0.11288 -0.05357 -1.10460 D15 -0.94970 -0.00233 -0.01730 -0.04039 -0.05801 -1.00771 D16 1.09133 -0.00164 -0.04733 0.01299 -0.03461 1.05671 D17 -3.11530 -0.00186 0.00404 -0.05965 -0.05642 3.11146 D18 -2.99502 -0.00113 0.01516 -0.08917 -0.07350 -3.06853 D19 -0.95400 -0.00044 -0.01487 -0.03580 -0.05010 -1.00410 D20 1.12256 -0.00066 0.03651 -0.10844 -0.07191 1.05065 D21 -1.04504 -0.00142 -0.03258 0.03653 0.00454 -1.04050 D22 3.08156 -0.00092 -0.01445 0.02089 0.00583 3.08739 D23 1.01533 0.00029 0.01129 -0.00184 0.00809 1.02343 D24 -1.29325 -0.00084 -0.03256 0.07215 0.04023 -1.25302 D25 1.86992 -0.00075 -0.03911 0.07153 0.03289 1.90281 D26 3.04288 0.00074 -0.00417 0.06421 0.06124 3.10411 D27 -0.07714 0.00083 -0.01072 0.06359 0.05390 -0.02324 D28 1.15255 0.00187 0.03823 0.02754 0.06495 1.21750 D29 -1.96747 0.00196 0.03168 0.02692 0.05761 -1.90985 D30 0.00187 -0.00123 -0.00101 -0.00898 -0.01186 -0.01000 D31 3.11316 0.00241 0.00570 0.05774 0.06298 -3.10705 Item Value Threshold Converged? Maximum Force 0.013603 0.000450 NO RMS Force 0.002824 0.000300 NO Maximum Displacement 0.473317 0.001800 NO RMS Displacement 0.128214 0.001200 NO Predicted change in Energy=-2.948919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901868 4.172232 2.663717 2 1 0 1.695909 4.847209 2.409019 3 1 0 -0.093149 4.581110 2.644366 4 6 0 1.134559 2.936945 3.061425 5 1 0 2.159844 2.597636 3.093194 6 6 0 0.120028 1.842891 3.292415 7 1 0 0.282340 1.450587 4.294442 8 1 0 -0.885518 2.242244 3.243567 9 6 0 0.280645 0.670089 2.281776 10 1 0 1.262681 0.222527 2.382050 11 1 0 -0.466509 -0.083820 2.518646 12 6 0 0.030739 1.114286 0.863842 13 1 0 -0.945646 1.528240 0.648886 14 6 0 0.955271 1.044271 -0.071849 15 1 0 0.772327 1.383208 -1.072482 16 1 0 1.921442 0.607358 0.114505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072830 0.000000 3 H 1.075925 1.823986 0.000000 4 C 1.318428 2.095198 2.093916 0.000000 5 H 2.060656 2.396645 3.035060 1.080439 0.000000 6 C 2.536211 3.505669 2.821924 1.509829 2.184074 7 H 3.232713 4.134010 3.558640 2.110892 2.506739 8 H 2.693665 3.761127 2.541099 2.143944 3.069714 9 C 3.577262 4.412198 3.945539 2.544731 2.811623 10 H 3.976141 4.645008 4.572126 2.801077 2.636622 11 H 4.472973 5.385454 4.681536 3.461654 3.797110 12 C 3.653690 4.369791 3.899293 3.061025 3.421027 13 H 3.803098 4.592542 3.745492 3.483109 4.094181 14 C 4.155757 4.600607 4.581074 3.664937 3.725780 15 H 4.664185 4.997314 4.979015 4.431083 4.555534 16 H 4.499593 4.826177 5.123424 3.838032 3.590352 6 7 8 9 10 6 C 0.000000 7 H 1.088258 0.000000 8 H 1.083047 1.759248 0.000000 9 C 1.556488 2.158704 2.180974 0.000000 10 H 2.181743 2.475165 3.071844 1.083864 0.000000 11 H 2.157536 2.463460 2.472176 1.087532 1.761422 12 C 2.537086 3.456214 2.788352 1.506751 2.148923 13 H 2.867563 3.847605 2.691800 2.215072 3.096039 14 C 3.557204 4.436487 3.976886 2.476829 2.606029 15 H 4.437244 5.389666 4.702624 3.464294 3.677149 16 H 3.856261 4.568321 4.510311 2.719046 2.392451 11 12 13 14 15 11 H 0.000000 12 C 2.102639 0.000000 13 H 2.514819 1.082078 0.000000 14 C 3.163022 1.317262 2.089778 0.000000 15 H 4.072234 2.090842 2.436303 1.072201 0.000000 16 H 3.458314 2.096005 3.058395 1.076619 1.825198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076856 -1.037543 0.201453 2 1 0 -2.458302 -1.906733 -0.298520 3 1 0 -2.279948 -0.969103 1.255818 4 6 0 -1.469164 -0.065981 -0.450489 5 1 0 -1.327566 -0.179290 -1.515599 6 6 0 -0.749026 1.122423 0.140001 7 1 0 -1.160455 2.018203 -0.321096 8 1 0 -0.924222 1.179578 1.207255 9 6 0 0.779588 1.086896 -0.151086 10 1 0 0.956664 1.104000 -1.220251 11 1 0 1.226753 1.976850 0.285668 12 6 0 1.444067 -0.104682 0.488373 13 1 0 1.369172 -0.183571 1.564970 14 6 0 2.057923 -1.033571 -0.215561 15 1 0 2.508868 -1.888113 0.249219 16 1 0 2.169842 -0.957069 -1.283610 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4191282 2.3346973 1.8487020 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 219.5031581643 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) = -231.688712597 A.U. after 13 cycles Convg = 0.2422D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005819123 -0.000980553 0.011583686 2 1 0.000670003 0.000036652 0.002055013 3 1 -0.000054938 -0.001540211 -0.005392029 4 6 0.008603515 -0.003730649 -0.019024280 5 1 -0.001394407 0.000389219 0.001878022 6 6 0.003781007 0.004015926 0.010042540 7 1 -0.004036531 -0.001651638 -0.000513665 8 1 -0.001021766 -0.000377547 -0.000427766 9 6 -0.011822018 0.002431105 0.000360920 10 1 -0.000332900 0.000846214 -0.000931448 11 1 0.002670926 -0.001287371 0.004727468 12 6 0.009807457 0.002720868 -0.001277594 13 1 0.004594290 -0.001362831 0.001479021 14 6 -0.005090691 -0.002701334 -0.003896194 15 1 0.000304378 0.000050940 -0.001320034 16 1 -0.000859203 0.003141208 0.000656339 ------------------------------------------------------------------- Cartesian Forces: Max 0.019024280 RMS 0.004964078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013962647 RMS 0.003323958 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 1.23D-03 DEPred=-2.95D-03 R=-4.18D-01 Trust test=-4.18D-01 RLast= 3.86D-01 DXMaxT set to 1.16D+00 ITU= -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00313 0.00330 0.00476 0.00571 Eigenvalues --- 0.01532 0.01784 0.02050 0.02807 0.03175 Eigenvalues --- 0.03542 0.04388 0.04743 0.08936 0.10626 Eigenvalues --- 0.12337 0.12671 0.14179 0.14743 0.15577 Eigenvalues --- 0.15915 0.15980 0.16095 0.16199 0.17546 Eigenvalues --- 0.20305 0.22524 0.25668 0.29537 0.31096 Eigenvalues --- 0.34046 0.35118 0.35204 0.35224 0.36519 Eigenvalues --- 0.36703 0.36812 0.36861 0.37043 0.37407 Eigenvalues --- 0.62735 0.64498 RFO step: Lambda=-3.24476232D-03 EMin= 2.39073814D-03 Quartic linear search produced a step of -0.60140. Iteration 1 RMS(Cart)= 0.12494560 RMS(Int)= 0.02206701 Iteration 2 RMS(Cart)= 0.06093902 RMS(Int)= 0.00359259 Iteration 3 RMS(Cart)= 0.00471273 RMS(Int)= 0.00268122 Iteration 4 RMS(Cart)= 0.00004961 RMS(Int)= 0.00268118 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00268118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02736 0.00003 -0.00018 0.00165 0.00147 2.02883 R2 2.03320 -0.00044 0.00029 -0.00382 -0.00353 2.02968 R3 2.49147 -0.00428 0.00061 -0.00501 -0.00302 2.48845 R4 2.04173 -0.00139 -0.00041 -0.00716 -0.00757 2.03417 R5 2.85316 -0.00118 -0.01138 0.02513 0.01255 2.86571 R6 2.05651 -0.00048 -0.00222 0.00406 0.00183 2.05834 R7 2.04666 0.00083 0.00178 0.00442 0.00620 2.05286 R8 2.94134 -0.00284 -0.00700 0.00456 -0.00245 2.93889 R9 2.04821 -0.00074 -0.00001 0.00680 0.00678 2.05499 R10 2.05514 0.00009 -0.00129 0.00230 0.00101 2.05615 R11 2.84735 0.00304 -0.00394 0.01266 0.00880 2.85614 R12 2.04483 -0.00496 -0.00448 -0.00102 -0.00550 2.03933 R13 2.48926 -0.00057 0.00353 -0.01023 -0.00678 2.48248 R14 2.02617 0.00120 0.00127 -0.00059 0.00068 2.02685 R15 2.03451 -0.00193 -0.00144 -0.00109 -0.00253 2.03198 A1 2.02764 0.00020 0.00144 -0.00090 -0.00256 2.02508 A2 2.12995 -0.00047 -0.00209 0.00552 0.00155 2.13150 A3 2.12316 0.00095 0.00208 0.00204 0.00098 2.12415 A4 2.06076 0.00510 0.03023 -0.03858 -0.00482 2.05594 A5 1.98842 0.00363 0.03932 -0.05548 -0.01406 1.97436 A6 1.87744 0.00461 0.00340 0.03964 0.04244 1.91989 A7 1.92813 0.00217 0.00814 -0.02774 -0.02258 1.90555 A8 1.95769 -0.00552 0.00051 0.00673 0.01156 1.96925 A9 1.88907 -0.00045 -0.00312 -0.01806 -0.02357 1.86550 A10 1.88687 -0.00083 -0.00973 0.02454 0.01848 1.90535 A11 1.92235 0.00022 0.00014 -0.02326 -0.02709 1.89527 A12 1.92257 -0.00063 -0.00161 -0.01644 -0.01766 1.90491 A13 1.88602 -0.00212 -0.01153 0.02788 0.01584 1.90186 A14 1.95173 0.00166 0.00516 0.00697 0.01135 1.96308 A15 1.89238 -0.00067 -0.00546 -0.01551 -0.02076 1.87162 A16 1.93807 -0.00221 -0.00119 -0.01492 -0.01595 1.92212 A17 1.87066 0.00401 0.01423 0.01343 0.02725 1.89790 A18 2.03686 -0.00521 -0.01672 0.02324 0.00640 2.04326 A19 2.10892 -0.00444 -0.02802 0.04424 0.01615 2.12507 A20 2.12511 0.00111 0.00390 -0.00867 -0.00427 2.12084 A21 2.12760 -0.00076 -0.00290 0.00632 0.00385 2.13145 A22 2.02968 -0.00018 -0.00074 0.00064 0.00036 2.03004 A23 4.04918 0.00873 0.06955 -0.09406 -0.01888 4.03030 A24 4.14579 -0.00966 -0.04474 0.06747 0.02255 4.16834 A25 3.29252 -0.01396 -0.11401 -0.27097 -0.38524 2.90727 A26 3.10991 0.00493 0.04895 -0.05682 -0.00854 3.10137 D1 -0.03829 0.00354 0.02374 0.04071 0.05985 0.02155 D2 -3.10206 -0.00740 -0.03084 -0.06535 -0.09624 3.08489 D3 1.31510 -0.00013 -0.03055 -0.09268 -0.13005 1.18506 D4 -3.06390 -0.00187 -0.05143 -0.12268 -0.17289 3.04640 D5 -1.12322 -0.00216 -0.05617 -0.12395 -0.17178 -1.29499 D6 -1.87491 0.00038 0.01619 0.05025 0.05880 -1.81611 D7 0.02928 -0.00136 -0.00469 0.02025 0.01596 0.04523 D8 1.96996 -0.00165 -0.00943 0.01898 0.01707 1.98702 D9 1.08840 0.00072 0.01264 0.07773 0.09332 1.18172 D10 -3.13629 0.00410 0.01552 0.06397 0.07675 -3.05954 D11 -0.98428 0.00203 0.02212 0.01834 0.03383 -0.95046 D12 1.05941 0.00078 0.03318 -0.02186 0.01459 1.07400 D13 3.12383 -0.00164 0.01911 -0.03341 -0.01118 3.11265 D14 -1.10460 0.00290 0.03222 0.00445 0.03991 -1.06469 D15 -1.00771 -0.00109 0.03489 -0.09040 -0.05862 -1.06633 D16 1.05671 -0.00351 0.02082 -0.10195 -0.08439 0.97232 D17 3.11146 0.00103 0.03393 -0.06409 -0.03329 3.07817 D18 -3.06853 -0.00017 0.04421 -0.06993 -0.02572 -3.09425 D19 -1.00410 -0.00259 0.03013 -0.08148 -0.05149 -1.05560 D20 1.05065 0.00195 0.04325 -0.04362 -0.00039 1.05025 D21 -1.04050 0.00060 -0.00273 -0.01032 -0.01271 -1.05322 D22 3.08739 0.00183 -0.00351 0.01694 0.01362 3.10101 D23 1.02343 0.00145 -0.00487 0.03590 0.03148 1.05491 D24 -1.25302 0.00055 -0.02420 -0.00379 -0.02857 -1.28159 D25 1.90281 0.00031 -0.01978 -0.00912 -0.02936 1.87345 D26 3.10411 -0.00052 -0.03683 0.04455 0.00768 3.11180 D27 -0.02324 -0.00076 -0.03241 0.03922 0.00689 -0.01635 D28 1.21750 -0.00103 -0.03906 0.08423 0.04510 1.26260 D29 -1.90985 -0.00127 -0.03465 0.07890 0.04431 -1.86554 D30 -0.01000 0.00153 0.00714 -0.01574 -0.00732 -0.01732 D31 -3.10705 -0.00320 -0.03788 0.03184 -0.00575 -3.11279 Item Value Threshold Converged? Maximum Force 0.013963 0.000450 NO RMS Force 0.003324 0.000300 NO Maximum Displacement 0.862652 0.001800 NO RMS Displacement 0.178664 0.001200 NO Predicted change in Energy=-2.932681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912094 4.294682 2.892965 2 1 0 1.714011 5.007994 2.865515 3 1 0 -0.081617 4.701431 2.866593 4 6 0 1.129060 2.996005 2.872690 5 1 0 2.150771 2.658092 2.847521 6 6 0 0.144392 1.891148 3.203444 7 1 0 0.283591 1.563941 4.232997 8 1 0 -0.867022 2.280741 3.130185 9 6 0 0.273089 0.664614 2.255986 10 1 0 1.268101 0.237918 2.358163 11 1 0 -0.438197 -0.098096 2.566204 12 6 0 0.005223 1.019684 0.811506 13 1 0 -0.969782 1.418018 0.576363 14 6 0 0.938331 0.889991 -0.104039 15 1 0 0.761922 1.161034 -1.126684 16 1 0 1.902866 0.469816 0.118111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073610 0.000000 3 H 1.074059 1.821609 0.000000 4 C 1.316832 2.095309 2.091472 0.000000 5 H 2.053000 2.390214 3.026409 1.076435 0.000000 6 C 2.542192 3.506085 2.839409 1.516469 2.177256 7 H 3.106066 3.972104 3.441552 2.148501 2.569643 8 H 2.697681 3.764265 2.558532 2.135942 3.054401 9 C 3.740516 4.616571 4.098116 2.558983 2.801706 10 H 4.107321 4.817662 4.690756 2.809113 2.622178 11 H 4.607229 5.549211 4.822121 3.481909 3.791895 12 C 3.985034 4.800576 4.217368 3.068768 3.381289 13 H 4.145274 5.032980 4.100585 3.488309 4.053861 14 C 4.535928 5.135940 4.938829 3.651382 3.647999 15 H 5.099008 5.625232 5.402984 4.415531 4.468153 16 H 4.828150 5.308385 5.422074 3.816820 3.507091 6 7 8 9 10 6 C 0.000000 7 H 1.089229 0.000000 8 H 1.086327 1.747543 0.000000 9 C 1.555193 2.171974 2.162393 0.000000 10 H 2.170343 2.498519 3.054159 1.087454 0.000000 11 H 2.168542 2.462021 2.482102 1.088067 1.751467 12 C 2.549546 3.475673 2.779810 1.511406 2.144333 13 H 2.892540 3.868231 2.697565 2.221144 3.094442 14 C 3.545716 4.437654 3.956474 2.462328 2.568344 15 H 4.434458 5.396046 4.693414 3.453672 3.640402 16 H 3.825139 4.555375 4.474853 2.695297 2.339773 11 12 13 14 15 11 H 0.000000 12 C 2.127209 0.000000 13 H 2.557470 1.079166 0.000000 14 C 3.162490 1.313672 2.093480 0.000000 15 H 4.082048 2.085463 2.442378 1.072561 0.000000 16 H 3.434567 2.093848 3.059606 1.075279 1.824569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374758 -0.843364 0.192510 2 1 0 -2.963700 -1.579094 -0.321774 3 1 0 -2.578917 -0.724573 1.240274 4 6 0 -1.400885 -0.185702 -0.401711 5 1 0 -1.217482 -0.392208 -1.442110 6 6 0 -0.698468 1.065112 0.089975 7 1 0 -1.134057 1.946052 -0.379733 8 1 0 -0.857638 1.166671 1.159768 9 6 0 0.832302 1.044657 -0.183794 10 1 0 1.002030 0.991690 -1.256614 11 1 0 1.266587 1.979123 0.165575 12 6 0 1.528106 -0.103626 0.510217 13 1 0 1.464622 -0.137728 1.586974 14 6 0 2.141853 -1.040548 -0.176243 15 1 0 2.618494 -1.869891 0.308928 16 1 0 2.231166 -0.999207 -1.247009 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0100275 2.0907958 1.7370880 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 217.8868348838 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) = -231.686366053 A.U. after 13 cycles Convg = 0.4439D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007840644 -0.001839596 -0.011109187 2 1 0.000284543 -0.001288769 -0.004669779 3 1 -0.001119209 0.000771630 0.007346398 4 6 0.012665041 -0.005132896 0.025172033 5 1 0.001796824 -0.000769139 -0.002775567 6 6 -0.011511519 0.004318113 -0.016025147 7 1 0.003587598 0.002168292 -0.002675127 8 1 -0.000654285 -0.000210161 0.001119589 9 6 -0.004928949 -0.001789741 0.004737979 10 1 -0.001722560 0.001005535 -0.001721713 11 1 0.000767920 0.001052435 0.002544838 12 6 0.009090505 0.001678105 0.008780134 13 1 0.003157408 -0.000950213 0.000302760 14 6 -0.004107582 -0.001735482 -0.010299010 15 1 0.000938462 0.000033620 -0.001423079 16 1 -0.000403552 0.002688267 0.000694876 ------------------------------------------------------------------- Cartesian Forces: Max 0.025172033 RMS 0.006306857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019601806 RMS 0.004350510 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.11421204 RMS(Int)= 0.02202972 Iteration 2 RMS(Cart)= 0.06836155 RMS(Int)= 0.00261400 Iteration 3 RMS(Cart)= 0.00413806 RMS(Int)= 0.00000808 Iteration 4 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 9 8 7 DE= 1.23D-03 DEPred=-2.93D-03 R=-4.20D-01 Trust test=-4.20D-01 RLast= 3.86D-01 DXMaxT set to 5.80D-01 ITU= -1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.60140. Iteration 1 RMS(Cart)= 0.07483061 RMS(Int)= 0.00290707 Iteration 2 RMS(Cart)= 0.00366416 RMS(Int)= 0.00169366 Iteration 3 RMS(Cart)= 0.00001002 RMS(Int)= 0.00169365 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00169365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02736 0.00003 -0.00018 0.00000 0.00130 2.02865 R2 2.03320 -0.00044 0.00029 0.00000 -0.00324 2.02997 R3 2.49147 -0.00428 0.00061 0.00000 -0.00123 2.49024 R4 2.04173 -0.00139 -0.00041 0.00000 -0.00797 2.03376 R5 2.85316 -0.00118 -0.01138 0.00000 0.00014 2.85330 R6 2.05651 -0.00048 -0.00222 0.00000 -0.00039 2.05612 R7 2.04666 0.00083 0.00178 0.00000 0.00797 2.05464 R8 2.94134 -0.00284 -0.00700 0.00000 -0.00945 2.93189 R9 2.04821 -0.00074 -0.00001 0.00000 0.00677 2.05498 R10 2.05514 0.00009 -0.00129 0.00000 -0.00028 2.05486 R11 2.84735 0.00304 -0.00394 0.00000 0.00488 2.85222 R12 2.04483 -0.00496 -0.00448 0.00000 -0.00999 2.03485 R13 2.48926 -0.00057 0.00353 0.00000 -0.00327 2.48599 R14 2.02617 0.00120 0.00127 0.00000 0.00195 2.02811 R15 2.03451 -0.00193 -0.00144 0.00000 -0.00398 2.03054 A1 2.02764 0.00020 0.00144 0.00000 -0.00285 2.02479 A2 2.12995 -0.00047 -0.00209 0.00000 -0.00360 2.12635 A3 2.12316 0.00095 0.00208 0.00000 0.00155 2.12471 A4 2.06076 0.00510 0.03023 0.00000 0.02637 2.08713 A5 1.98842 0.00363 0.03932 0.00000 0.02697 2.01538 A6 1.87744 0.00461 0.00340 0.00000 0.04675 1.92420 A7 1.92813 0.00217 0.00814 0.00000 -0.01616 1.91197 A8 1.95769 -0.00552 0.00051 0.00000 0.01441 1.97211 A9 1.88907 -0.00045 -0.00312 0.00000 -0.02918 1.85989 A10 1.88687 -0.00083 -0.00973 0.00000 0.01121 1.89808 A11 1.92235 0.00022 0.00014 0.00000 -0.02838 1.89397 A12 1.92257 -0.00063 -0.00161 0.00000 -0.01880 1.90377 A13 1.88602 -0.00212 -0.01153 0.00000 0.00408 1.89009 A14 1.95173 0.00166 0.00516 0.00000 0.01614 1.96787 A15 1.89238 -0.00067 -0.00546 0.00000 -0.02656 1.86582 A16 1.93807 -0.00221 -0.00119 0.00000 -0.01707 1.92100 A17 1.87066 0.00401 0.01423 0.00000 0.04159 1.91225 A18 2.03686 -0.00521 -0.01672 0.00000 -0.01035 2.02651 A19 2.10892 -0.00444 -0.02802 0.00000 -0.01191 2.09701 A20 2.12511 0.00111 0.00390 0.00000 -0.00019 2.12493 A21 2.12760 -0.00076 -0.00290 0.00000 0.00116 2.12876 A22 2.02968 -0.00018 -0.00074 0.00000 -0.00017 2.02950 A23 4.04918 0.00873 0.06955 0.00000 0.05334 4.10252 A24 4.14579 -0.00966 -0.04474 0.00000 -0.02227 4.12352 A25 3.29252 -0.01396 -0.11401 0.00000 -0.49619 2.79633 A26 3.10991 0.00493 0.04895 0.00000 0.03998 3.14989 D1 -0.03829 0.00354 0.02374 0.00000 0.08666 0.04837 D2 3.18112 -0.00740 -0.03084 0.00000 -0.12618 3.05495 D3 1.31510 -0.00013 -0.03055 0.00000 -0.16661 1.14849 D4 3.21929 -0.00187 -0.05143 0.00000 -0.22371 2.99558 D5 -1.12322 -0.00216 -0.05617 0.00000 -0.22455 -1.34777 D6 -1.87491 0.00038 0.01619 0.00000 0.06936 -1.80555 D7 0.02928 -0.00136 -0.00469 0.00000 0.01226 0.04153 D8 1.96996 -0.00165 -0.00943 0.00000 0.01142 1.98137 D9 1.08840 0.00072 0.01264 0.00000 0.10883 1.19723 D10 -3.13629 0.00410 0.01552 0.00000 0.09174 -3.04455 D11 -0.98428 0.00203 0.02212 0.00000 0.05359 -0.93070 D12 1.05941 0.00078 0.03318 0.00000 0.04973 1.10914 D13 3.12383 -0.00164 0.01911 0.00000 0.00990 3.13373 D14 -1.10460 0.00290 0.03222 0.00000 0.07406 -1.03055 D15 -1.00771 -0.00109 0.03489 0.00000 -0.02569 -1.03340 D16 1.05671 -0.00351 0.02082 0.00000 -0.06552 0.99120 D17 3.11146 0.00103 0.03393 0.00000 -0.00136 3.11010 D18 -3.06853 -0.00017 0.04421 0.00000 0.01850 -3.05002 D19 -1.00410 -0.00259 0.03013 0.00000 -0.02133 -1.02543 D20 1.05065 0.00195 0.04325 0.00000 0.04283 1.09348 D21 -1.04050 0.00060 -0.00273 0.00000 -0.01512 -1.05563 D22 3.08739 0.00183 -0.00351 0.00000 0.01017 3.09756 D23 1.02343 0.00145 -0.00487 0.00000 0.02723 1.05066 D24 -1.25302 0.00055 -0.02420 0.00000 -0.05325 -1.30627 D25 1.90281 0.00031 -0.01978 0.00000 -0.04960 1.85321 D26 3.10411 -0.00052 -0.03683 0.00000 -0.02884 3.07528 D27 -0.02324 -0.00076 -0.03241 0.00000 -0.02518 -0.04843 D28 1.21750 -0.00103 -0.03906 0.00000 0.00568 1.22318 D29 -1.90985 -0.00127 -0.03465 0.00000 0.00933 -1.90052 D30 -0.01000 0.00153 0.00714 0.00000 0.00079 -0.00921 D31 -3.10705 -0.00320 -0.03788 0.00000 -0.04325 3.13289 Item Value Threshold Converged? Maximum Force 0.019602 0.000450 NO RMS Force 0.004351 0.000300 NO Maximum Displacement 0.273304 0.001800 NO RMS Displacement 0.075062 0.001200 NO Predicted change in Energy=-5.410469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882847 4.289267 2.979285 2 1 0 1.652622 5.036884 3.010141 3 1 0 -0.127429 4.653819 2.959854 4 6 0 1.161545 3.010749 2.823530 5 1 0 2.188527 2.693658 2.768663 6 6 0 0.166704 1.931497 3.177521 7 1 0 0.306510 1.614060 4.208806 8 1 0 -0.842407 2.330628 3.110150 9 6 0 0.267415 0.688181 2.254952 10 1 0 1.243386 0.226724 2.385638 11 1 0 -0.472391 -0.039228 2.580480 12 6 0 0.042685 1.021172 0.800064 13 1 0 -0.915641 1.445887 0.553663 14 6 0 0.934838 0.811485 -0.143711 15 1 0 0.734942 1.045529 -1.171861 16 1 0 1.902679 0.396700 0.070343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073517 0.000000 3 H 1.074212 1.821497 0.000000 4 C 1.317778 2.093133 2.092777 0.000000 5 H 2.072469 2.415826 3.040137 1.076220 0.000000 6 C 2.472092 3.446651 2.746803 1.509902 2.199050 7 H 3.000103 3.868403 3.314863 2.144951 2.604136 8 H 2.613406 3.682254 2.435364 2.135542 3.071638 9 C 3.724411 4.626049 4.047106 2.552856 2.824271 10 H 4.121488 4.867764 4.669907 2.819441 2.669413 11 H 4.553195 5.519711 4.720976 3.468599 3.818974 12 C 4.016879 4.858218 4.229628 3.050357 3.358158 13 H 4.147651 5.052279 4.086791 3.451926 4.012358 14 C 4.674482 5.321278 5.052134 3.700362 3.687308 15 H 5.270268 5.853392 5.552883 4.472944 4.511870 16 H 4.965287 5.498749 5.531154 3.868148 3.555088 6 7 8 9 10 6 C 0.000000 7 H 1.088054 0.000000 8 H 1.087267 1.743710 0.000000 9 C 1.551487 2.162482 2.158865 0.000000 10 H 2.166235 2.475153 3.049896 1.087448 0.000000 11 H 2.156074 2.447753 2.456355 1.087385 1.747165 12 C 2.548798 3.469963 2.799028 1.509332 2.141699 13 H 2.879569 3.857720 2.706244 2.206382 3.082838 14 C 3.588181 4.470272 4.006745 2.492838 2.614337 15 H 4.474925 5.427555 4.740794 3.476970 3.685751 16 H 3.876050 4.599630 4.529459 2.744369 2.413327 11 12 13 14 15 11 H 0.000000 12 C 2.135329 0.000000 13 H 2.551475 1.076794 0.000000 14 C 3.182016 1.315530 2.076793 0.000000 15 H 4.088327 2.090048 2.421187 1.073232 0.000000 16 H 3.483070 2.093331 3.045869 1.074515 1.824187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415096 -0.799469 0.199704 2 1 0 -3.050147 -1.519425 -0.280725 3 1 0 -2.599629 -0.631451 1.244524 4 6 0 -1.378714 -0.266699 -0.415608 5 1 0 -1.181660 -0.521729 -1.442437 6 6 0 -0.734281 1.008781 0.071900 7 1 0 -1.190205 1.869950 -0.412230 8 1 0 -0.912976 1.122098 1.138378 9 6 0 0.796407 1.048420 -0.178163 10 1 0 0.982152 1.029542 -1.249464 11 1 0 1.178335 1.996738 0.192281 12 6 0 1.527309 -0.088129 0.494237 13 1 0 1.444248 -0.136377 1.566738 14 6 0 2.242409 -0.982032 -0.153983 15 1 0 2.762913 -1.768353 0.358464 16 1 0 2.338764 -0.966230 -1.224052 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3398678 2.0222880 1.7110758 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 217.8184484161 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) = -231.683814032 A.U. after 11 cycles Convg = 0.8847D-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 0.002739621 0.004932022 -0.019381586 2 1 -0.000019262 0.000855657 -0.005762080 3 1 -0.001032322 -0.000906996 0.010932866 4 6 0.002658519 0.000666229 0.036564399 5 1 0.000162755 -0.000517171 -0.003543385 6 6 -0.010722518 -0.006349586 -0.020551657 7 1 0.004130979 0.002356315 -0.001811050 8 1 0.000799899 0.000728876 0.000529652 9 6 0.000641301 -0.002137376 0.004615150 10 1 -0.000881070 0.000925486 -0.001652606 11 1 -0.000101567 -0.000055494 -0.000730597 12 6 0.002045449 -0.001521779 0.003034036 13 1 0.000360118 -0.000062223 0.000388279 14 6 -0.000872219 0.000930960 -0.002548708 15 1 0.000487985 0.000620923 -0.000198273 16 1 -0.000397669 -0.000465844 0.000115562 ------------------------------------------------------------------- Cartesian Forces: Max 0.036564399 RMS 0.007333579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031959570 RMS 0.004809109 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 7 ITU= 0 -1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.86823. Iteration 1 RMS(Cart)= 0.09560545 RMS(Int)= 0.00955714 Iteration 2 RMS(Cart)= 0.02702138 RMS(Int)= 0.00047442 Iteration 3 RMS(Cart)= 0.00065591 RMS(Int)= 0.00025025 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00025025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02865 0.00042 -0.00138 0.00000 -0.00138 2.02727 R2 2.02997 0.00047 0.00323 0.00000 0.00323 2.03320 R3 2.49024 0.00134 0.00195 0.00000 0.00180 2.49204 R4 2.03376 0.00049 0.00634 0.00000 0.00634 2.04010 R5 2.85330 0.00334 -0.01655 0.00000 -0.01642 2.83688 R6 2.05612 -0.00187 -0.00287 0.00000 -0.00287 2.05325 R7 2.05464 -0.00051 -0.00436 0.00000 -0.00436 2.05028 R8 2.93189 -0.00030 -0.00190 0.00000 -0.00190 2.92998 R9 2.05498 -0.00138 -0.00590 0.00000 -0.00590 2.04908 R10 2.05486 -0.00011 -0.00162 0.00000 -0.00162 2.05324 R11 2.85222 -0.00131 -0.00992 0.00000 -0.00992 2.84231 R12 2.03485 -0.00043 0.00220 0.00000 0.00220 2.03705 R13 2.48599 0.00141 0.00794 0.00000 0.00794 2.49393 R14 2.02811 0.00023 0.00014 0.00000 0.00014 2.02825 R15 2.03054 -0.00016 0.00137 0.00000 0.00137 2.03190 A1 2.02479 -0.00147 0.00455 0.00000 0.00480 2.02959 A2 2.12635 0.00561 0.00010 0.00000 0.00026 2.12662 A3 2.12471 -0.00163 0.00166 0.00000 0.00191 2.12663 A4 2.08713 0.00060 0.02074 0.00000 0.02047 2.10760 A5 2.01538 -0.00178 0.03336 0.00000 0.03316 2.04854 A6 1.92420 -0.00640 -0.03568 0.00000 -0.03551 1.88869 A7 1.91197 -0.00001 0.02578 0.00000 0.02606 1.93803 A8 1.97211 0.00401 -0.01177 0.00000 -0.01224 1.95987 A9 1.85989 0.00089 0.02083 0.00000 0.02092 1.88081 A10 1.89808 0.00006 -0.02377 0.00000 -0.02398 1.87410 A11 1.89397 0.00139 0.02484 0.00000 0.02527 1.91924 A12 1.90377 0.00091 0.01399 0.00000 0.01403 1.91781 A13 1.89009 0.00168 -0.02018 0.00000 -0.02014 1.86996 A14 1.96787 -0.00234 -0.00657 0.00000 -0.00655 1.96132 A15 1.86582 -0.00020 0.01518 0.00000 0.01512 1.88094 A16 1.92100 -0.00022 0.01310 0.00000 0.01309 1.93409 A17 1.91225 0.00031 -0.01557 0.00000 -0.01551 1.89674 A18 2.02651 -0.00191 -0.01515 0.00000 -0.01514 2.01137 A19 2.09701 -0.00134 -0.03011 0.00000 -0.03011 2.06690 A20 2.12493 0.00058 0.00579 0.00000 0.00580 2.13073 A21 2.12876 -0.00053 -0.00520 0.00000 -0.00518 2.12358 A22 2.02950 -0.00005 -0.00091 0.00000 -0.00090 2.02860 A23 4.10252 -0.00118 0.05410 0.00000 0.05362 4.15614 A24 4.12352 -0.00325 -0.04526 0.00000 -0.04526 4.07827 A25 2.79633 0.03196 0.26621 0.00000 0.26652 3.06284 A26 3.14989 -0.00113 0.03596 0.00000 0.03593 3.18581 D1 0.04837 -0.00772 -0.04097 0.00000 -0.04014 0.00823 D2 3.05495 0.01521 0.06503 0.00000 0.06516 3.12010 D3 1.14849 0.00456 0.10054 0.00000 0.10096 1.24945 D4 2.99558 0.00481 0.11999 0.00000 0.11993 3.11551 D5 -1.34777 0.00145 0.11387 0.00000 0.11307 -1.23470 D6 -1.80555 0.00254 -0.03685 0.00000 -0.03634 -1.84189 D7 0.04153 0.00278 -0.01741 0.00000 -0.01737 0.02416 D8 1.98137 -0.00057 -0.02353 0.00000 -0.02423 1.95714 D9 1.19723 -0.00477 -0.07624 0.00000 -0.07643 1.12081 D10 -3.04455 -0.00744 -0.05725 0.00000 -0.05696 -3.10151 D11 -0.93070 -0.00298 -0.01459 0.00000 -0.01395 -0.94464 D12 1.10914 -0.00398 0.00472 0.00000 0.00445 1.11359 D13 3.13373 -0.00281 0.01899 0.00000 0.01872 -3.13073 D14 -1.03055 -0.00276 -0.01778 0.00000 -0.01807 -1.04861 D15 -1.03340 0.00145 0.07267 0.00000 0.07294 -0.96046 D16 0.99120 0.00262 0.08693 0.00000 0.08721 1.07841 D17 3.11010 0.00267 0.05016 0.00000 0.05043 -3.12266 D18 -3.05002 -0.00038 0.04775 0.00000 0.04776 -3.00227 D19 -1.02543 0.00078 0.06202 0.00000 0.06203 -0.96340 D20 1.09348 0.00083 0.02525 0.00000 0.02524 1.11872 D21 -1.05563 -0.00084 0.00919 0.00000 0.00924 -1.04639 D22 3.09756 -0.00022 -0.01389 0.00000 -0.01388 3.08368 D23 1.05066 -0.00003 -0.03067 0.00000 -0.03064 1.02002 D24 -1.30627 0.00138 0.01131 0.00000 0.01128 -1.29499 D25 1.85321 0.00132 0.01451 0.00000 0.01448 1.86769 D26 3.07528 -0.00001 -0.02813 0.00000 -0.02809 3.04718 D27 -0.04843 -0.00006 -0.02493 0.00000 -0.02489 -0.07332 D28 1.22318 -0.00038 -0.06132 0.00000 -0.06138 1.16180 D29 -1.90052 -0.00044 -0.05812 0.00000 -0.05817 -1.95870 D30 -0.00921 -0.00054 0.00962 0.00000 0.00969 0.00049 D31 3.13289 0.00027 -0.01714 0.00000 -0.01710 3.11580 Item Value Threshold Converged? Maximum Force 0.031960 0.000450 NO RMS Force 0.004809 0.000300 NO Maximum Displacement 0.592518 0.001800 NO RMS Displacement 0.119643 0.001200 NO Predicted change in Energy=-1.472280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864995 4.227144 2.832572 2 1 0 1.607547 4.989374 2.696594 3 1 0 -0.159761 4.554986 2.833489 4 6 0 1.188681 2.954982 2.958594 5 1 0 2.222035 2.643333 2.935559 6 6 0 0.156470 1.902441 3.242026 7 1 0 0.319714 1.529210 4.249303 8 1 0 -0.844947 2.317937 3.201240 9 6 0 0.268046 0.694237 2.276739 10 1 0 1.219501 0.194301 2.420136 11 1 0 -0.518169 -0.005283 2.547070 12 6 0 0.084849 1.092141 0.837857 13 1 0 -0.864338 1.546272 0.603757 14 6 0 0.943634 0.890024 -0.143635 15 1 0 0.724526 1.163376 -1.158156 16 1 0 1.914048 0.462538 0.034374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072786 0.000000 3 H 1.075922 1.825052 0.000000 4 C 1.318730 2.093524 2.096178 0.000000 5 H 2.088210 2.436926 3.055780 1.079572 0.000000 6 C 2.464529 3.454313 2.702388 1.501212 2.215717 7 H 3.095691 4.005265 3.374870 2.110416 2.566323 8 H 2.589380 3.661416 2.368356 2.144842 3.095618 9 C 3.625842 4.518710 3.924077 2.534455 2.837445 10 H 4.069349 4.818686 4.592255 2.812872 2.696014 11 H 4.461849 5.430251 4.583291 3.441781 3.830771 12 C 3.796809 4.578421 4.004208 3.030866 3.372554 13 H 3.891694 4.727063 3.810577 3.427040 4.020764 14 C 4.472176 5.031137 4.848989 3.734692 3.766940 15 H 5.033122 5.502461 5.312082 4.513637 4.603402 16 H 4.806525 5.260570 5.374372 3.910179 3.642472 6 7 8 9 10 6 C 0.000000 7 H 1.086534 0.000000 8 H 1.084959 1.754127 0.000000 9 C 1.550479 2.142629 2.174824 0.000000 10 H 2.173311 2.436688 3.062989 1.084326 0.000000 11 H 2.139512 2.440147 2.435586 1.086527 1.753694 12 C 2.538059 3.447340 2.820049 1.504084 2.144098 13 H 2.851204 3.833050 2.709753 2.192516 3.077245 14 C 3.620402 4.482826 4.052918 2.520508 2.670777 15 H 4.497833 5.434916 4.774997 3.496708 3.740091 16 H 3.930831 4.630909 4.591689 2.791273 2.499241 11 12 13 14 15 11 H 0.000000 12 C 2.118815 0.000000 13 H 2.510701 1.077958 0.000000 14 C 3.190350 1.319730 2.063496 0.000000 15 H 4.079063 2.097220 2.403214 1.073305 0.000000 16 H 3.528197 2.094745 3.036133 1.075238 1.824353 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.236876 -0.933741 0.211339 2 1 0 -2.749802 -1.766102 -0.230195 3 1 0 -2.408200 -0.770832 1.260966 4 6 0 -1.416433 -0.172534 -0.486146 5 1 0 -1.242434 -0.364007 -1.534258 6 6 0 -0.772825 1.046154 0.109006 7 1 0 -1.197331 1.923345 -0.371501 8 1 0 -0.981244 1.117257 1.171382 9 6 0 0.758170 1.080570 -0.133590 10 1 0 0.961646 1.151351 -1.196299 11 1 0 1.136797 1.983540 0.337397 12 6 0 1.459880 -0.106479 0.467066 13 1 0 1.351417 -0.213075 1.534242 14 6 0 2.218230 -0.973523 -0.177006 15 1 0 2.724245 -1.773943 0.328227 16 1 0 2.344032 -0.930221 -1.243980 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9055724 2.1486864 1.7727823 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 218.7168078436 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) = -231.690089135 A.U. after 13 cycles Convg = 0.3033D-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 0.006135900 -0.000418193 -0.004584252 2 1 0.000093538 0.000754803 -0.001320980 3 1 0.001404422 -0.000403621 0.002249248 4 6 -0.006356073 0.011543162 0.005823614 5 1 -0.003516221 -0.000072413 -0.000558800 6 6 0.005709638 -0.010264247 -0.001149273 7 1 -0.002195317 -0.000071497 0.001427370 8 1 0.001689173 0.001024701 -0.000908858 9 6 -0.002512444 0.001003264 0.001379273 10 1 0.000568328 0.000661052 -0.000706472 11 1 0.001090368 -0.002498233 -0.000830203 12 6 -0.002033203 -0.002271283 -0.009334445 13 1 0.000059552 0.000246840 0.001601178 14 6 0.000948160 0.001582500 0.006814919 15 1 -0.000183788 0.001080370 0.000648945 16 1 -0.000902033 -0.001897203 -0.000551264 ------------------------------------------------------------------- Cartesian Forces: Max 0.011543162 RMS 0.003574511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011606922 RMS 0.002568927 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 7 11 ITU= 0 0 -1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00328 0.00330 0.00584 0.00604 Eigenvalues --- 0.01699 0.01828 0.02338 0.03075 0.03341 Eigenvalues --- 0.04288 0.04726 0.08474 0.09396 0.11299 Eigenvalues --- 0.12748 0.13330 0.14184 0.15258 0.15788 Eigenvalues --- 0.15955 0.15989 0.16154 0.16842 0.17499 Eigenvalues --- 0.20569 0.22487 0.25753 0.29632 0.31270 Eigenvalues --- 0.33406 0.35126 0.35208 0.35310 0.36604 Eigenvalues --- 0.36651 0.36829 0.36847 0.37116 0.37215 Eigenvalues --- 0.62888 0.64150 RFO step: Lambda=-3.25952791D-03 EMin= 2.43022763D-03 Quartic linear search produced a step of -0.00505. Iteration 1 RMS(Cart)= 0.06725364 RMS(Int)= 0.00195325 Iteration 2 RMS(Cart)= 0.00307718 RMS(Int)= 0.00029984 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00029983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02727 0.00077 0.00000 0.00159 0.00159 2.02886 R2 2.03320 -0.00146 0.00000 -0.00382 -0.00382 2.02938 R3 2.49204 -0.00146 0.00000 -0.00666 -0.00649 2.48555 R4 2.04010 -0.00333 0.00000 -0.00841 -0.00840 2.03170 R5 2.83688 0.00604 -0.00001 0.01877 0.01861 2.85549 R6 2.05325 0.00102 0.00000 0.00234 0.00234 2.05559 R7 2.05028 -0.00113 0.00000 0.00059 0.00058 2.05086 R8 2.92998 0.00203 0.00000 0.00323 0.00323 2.93321 R9 2.04908 0.00010 0.00000 0.00155 0.00154 2.05062 R10 2.05324 0.00061 0.00000 0.00211 0.00210 2.05534 R11 2.84231 0.00094 -0.00001 0.00957 0.00956 2.85187 R12 2.03705 -0.00030 0.00000 -0.00531 -0.00530 2.03174 R13 2.49393 -0.00561 0.00001 -0.01038 -0.01037 2.48355 R14 2.02825 -0.00030 0.00000 0.00031 0.00031 2.02856 R15 2.03190 -0.00015 0.00000 -0.00247 -0.00247 2.02943 A1 2.02959 -0.00029 0.00000 -0.00274 -0.00286 2.02673 A2 2.12662 0.00119 0.00000 0.00443 0.00431 2.13093 A3 2.12663 -0.00077 0.00000 -0.00098 -0.00110 2.12552 A4 2.10760 -0.00473 0.00002 -0.02019 -0.01992 2.08768 A5 2.04854 -0.00687 0.00003 -0.04207 -0.04180 2.00674 A6 1.88869 -0.00008 -0.00003 0.02889 0.02846 1.91715 A7 1.93803 -0.00276 0.00002 -0.02533 -0.02563 1.91241 A8 1.95987 0.00360 -0.00001 0.00636 0.00639 1.96626 A9 1.88081 -0.00054 0.00002 -0.01354 -0.01341 1.86741 A10 1.87410 0.00083 -0.00002 0.02014 0.02005 1.89415 A11 1.91924 -0.00107 0.00002 -0.01492 -0.01549 1.90375 A12 1.91781 0.00005 0.00001 -0.01029 -0.01050 1.90730 A13 1.86996 0.00216 -0.00002 0.02224 0.02197 1.89193 A14 1.96132 -0.00078 -0.00001 0.00251 0.00230 1.96362 A15 1.88094 -0.00039 0.00001 -0.01134 -0.01105 1.86989 A16 1.93409 -0.00005 0.00001 -0.02180 -0.02184 1.91225 A17 1.89674 -0.00092 -0.00001 0.02005 0.01966 1.91640 A18 2.01137 0.00043 -0.00001 -0.00667 -0.00669 2.00468 A19 2.06690 0.00352 -0.00002 0.01775 0.01773 2.08463 A20 2.13073 -0.00097 0.00000 -0.00508 -0.00510 2.12562 A21 2.12358 0.00071 0.00000 0.00405 0.00400 2.12758 A22 2.02860 0.00032 0.00000 0.00139 0.00135 2.02995 A23 4.15614 -0.01161 0.00004 -0.06226 -0.06172 4.09442 A24 4.07827 0.00395 -0.00003 0.01108 0.01104 4.08930 A25 3.06284 0.00678 0.00020 0.09345 0.09412 3.15697 A26 3.18581 -0.00402 0.00003 -0.03037 -0.03024 3.15557 D1 0.00823 -0.00252 -0.00004 -0.02098 -0.02027 -0.01204 D2 3.12010 0.00293 0.00005 0.00821 0.00832 3.12842 D3 1.24945 0.00006 0.00007 0.06372 0.06307 1.31252 D4 3.11551 0.00096 0.00009 0.05260 0.05234 -3.11534 D5 -1.23470 0.00146 0.00009 0.02507 0.02582 -1.20887 D6 -1.84189 -0.00039 -0.00003 0.00785 0.00721 -1.83469 D7 0.02416 0.00051 -0.00001 -0.00327 -0.00352 0.02064 D8 1.95714 0.00100 -0.00001 -0.03081 -0.03004 1.92711 D9 1.12081 0.00060 -0.00006 0.00807 0.00879 1.12960 D10 -3.10151 -0.00170 -0.00005 -0.00540 -0.00542 -3.10693 D11 -0.94464 -0.00251 -0.00001 -0.03915 -0.03957 -0.98421 D12 1.11359 0.00071 0.00000 -0.04120 -0.04077 1.07282 D13 -3.13073 0.00149 0.00002 -0.04762 -0.04728 3.10517 D14 -1.04861 0.00129 -0.00001 -0.00716 -0.00673 -1.05534 D15 -0.96046 -0.00182 0.00005 -0.09327 -0.09360 -1.05406 D16 1.07841 -0.00105 0.00007 -0.09970 -0.10012 0.97829 D17 -3.12266 -0.00124 0.00004 -0.05924 -0.05956 3.10097 D18 -3.00227 -0.00108 0.00004 -0.08056 -0.08048 -3.08275 D19 -0.96340 -0.00030 0.00005 -0.08698 -0.08699 -1.05040 D20 1.11872 -0.00050 0.00002 -0.04652 -0.04644 1.07228 D21 -1.04639 -0.00137 0.00001 0.00346 0.00327 -1.04311 D22 3.08368 -0.00083 -0.00001 0.03124 0.03104 3.11472 D23 1.02002 0.00024 -0.00002 0.04561 0.04556 1.06557 D24 -1.29499 -0.00055 0.00001 0.01148 0.01159 -1.28341 D25 1.86769 -0.00048 0.00001 0.00366 0.00381 1.87150 D26 3.04718 0.00065 -0.00002 0.04244 0.04231 3.08949 D27 -0.07332 0.00071 -0.00002 0.03463 0.03454 -0.03878 D28 1.16180 0.00158 -0.00005 0.06752 0.06762 1.22943 D29 -1.95870 0.00165 -0.00004 0.05970 0.05985 -1.89885 D30 0.00049 -0.00117 0.00001 -0.00795 -0.00820 -0.00771 D31 3.11580 0.00212 -0.00001 0.00926 0.00902 3.12482 Item Value Threshold Converged? Maximum Force 0.011607 0.000450 NO RMS Force 0.002569 0.000300 NO Maximum Displacement 0.229040 0.001800 NO RMS Displacement 0.067592 0.001200 NO Predicted change in Energy=-1.772053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890340 4.213935 2.758802 2 1 0 1.659417 4.940265 2.575391 3 1 0 -0.120079 4.575964 2.723449 4 6 0 1.165976 2.952859 3.011228 5 1 0 2.189953 2.625530 3.026206 6 6 0 0.145843 1.869362 3.273257 7 1 0 0.261901 1.490060 4.286128 8 1 0 -0.853639 2.286436 3.203310 9 6 0 0.269523 0.679736 2.283921 10 1 0 1.247541 0.222612 2.393703 11 1 0 -0.467920 -0.071741 2.556730 12 6 0 0.065713 1.098573 0.848458 13 1 0 -0.891649 1.540336 0.638096 14 6 0 0.936793 0.950869 -0.124492 15 1 0 0.717368 1.253552 -1.130759 16 1 0 1.909751 0.528664 0.044090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073627 0.000000 3 H 1.073901 1.822428 0.000000 4 C 1.315297 2.093614 2.090748 0.000000 5 H 2.069669 2.417167 3.038438 1.075127 0.000000 6 C 2.513158 3.494047 2.774653 1.511058 2.193447 7 H 3.185460 4.096777 3.480040 2.140678 2.567895 8 H 2.637101 3.708441 2.451595 2.135383 3.067540 9 C 3.619598 4.490976 3.940250 2.549450 2.832871 10 H 4.023872 4.739082 4.575019 2.800400 2.657483 11 H 4.500302 5.444824 4.663684 3.467620 3.815752 12 C 3.746319 4.503419 3.955042 3.053937 3.403907 13 H 3.849807 4.671249 3.762852 3.443951 4.046849 14 C 4.354669 4.871019 4.729594 3.727362 3.781772 15 H 4.891061 5.311766 5.157001 4.499439 4.618570 16 H 4.689358 5.092383 5.261161 3.903054 3.656279 6 7 8 9 10 6 C 0.000000 7 H 1.087771 0.000000 8 H 1.085269 1.746751 0.000000 9 C 1.552190 2.159980 2.165237 0.000000 10 H 2.167750 2.481771 3.054470 1.085142 0.000000 11 H 2.158239 2.441859 2.475448 1.087641 1.748149 12 C 2.545621 3.465448 2.793126 1.509145 2.133496 13 H 2.851092 3.826401 2.671785 2.190365 3.065075 14 C 3.607483 4.494416 4.007948 2.513805 2.639740 15 H 4.483439 5.441145 4.724306 3.491400 3.710222 16 H 3.916166 4.651298 4.550467 2.780290 2.460258 11 12 13 14 15 11 H 0.000000 12 C 2.138361 0.000000 13 H 2.541554 1.075151 0.000000 14 C 3.194980 1.314240 2.066933 0.000000 15 H 4.093761 2.089491 2.408325 1.073470 0.000000 16 H 3.511005 2.090999 3.037131 1.073929 1.824147 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.176093 -0.987624 0.202275 2 1 0 -2.638901 -1.831953 -0.272691 3 1 0 -2.338868 -0.891843 1.259438 4 6 0 -1.450210 -0.119658 -0.468348 5 1 0 -1.299876 -0.256016 -1.524143 6 6 0 -0.761617 1.088190 0.123459 7 1 0 -1.183677 1.997569 -0.298609 8 1 0 -0.941773 1.121623 1.193148 9 6 0 0.769160 1.089452 -0.133474 10 1 0 0.953008 1.116331 -1.202591 11 1 0 1.187019 2.001537 0.286595 12 6 0 1.456793 -0.112012 0.467493 13 1 0 1.351038 -0.207220 1.533186 14 6 0 2.160478 -1.003341 -0.194011 15 1 0 2.641728 -1.825012 0.301563 16 1 0 2.279242 -0.955057 -1.260260 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6511318 2.2134671 1.7901334 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 218.7178551960 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) = -231.691410273 A.U. after 11 cycles Convg = 0.7082D-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 -0.001178298 0.000174084 0.000613269 2 1 0.000196038 -0.000705891 0.000118240 3 1 -0.000645358 0.000212716 0.000022130 4 6 0.000757305 -0.003438666 -0.001000234 5 1 0.001532944 -0.000005111 0.000507997 6 6 -0.004085592 0.002655848 -0.000516645 7 1 0.001166773 0.000226148 -0.000870506 8 1 -0.000201261 0.000330421 -0.000040428 9 6 0.005676166 0.000045841 0.000278393 10 1 0.000393907 -0.000048163 0.000225128 11 1 -0.000125751 0.001006106 -0.001009010 12 6 -0.004497567 -0.000658155 0.002101210 13 1 -0.001304286 0.000734752 -0.000577405 14 6 0.001850363 0.000001105 -0.000050305 15 1 0.000265895 0.000601391 0.000348360 16 1 0.000198720 -0.001132424 -0.000150195 ------------------------------------------------------------------- Cartesian Forces: Max 0.005676166 RMS 0.001532130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003078908 RMS 0.000927523 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 8 10 7 11 12 DE= -1.32D-03 DEPred=-1.77D-03 R= 7.46D-01 SS= 1.41D+00 RLast= 2.97D-01 DXNew= 9.7501D-01 8.9192D-01 Trust test= 7.46D-01 RLast= 2.97D-01 DXMaxT set to 8.92D-01 ITU= 1 0 0 -1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00324 0.00333 0.00594 0.00629 Eigenvalues --- 0.01732 0.01880 0.02956 0.03149 0.03631 Eigenvalues --- 0.04466 0.04788 0.07839 0.09238 0.11381 Eigenvalues --- 0.12773 0.13630 0.15076 0.15283 0.15940 Eigenvalues --- 0.15999 0.16112 0.16221 0.17184 0.18441 Eigenvalues --- 0.20716 0.23103 0.25898 0.29680 0.31399 Eigenvalues --- 0.34475 0.35140 0.35257 0.35509 0.36640 Eigenvalues --- 0.36724 0.36845 0.36884 0.37204 0.37884 Eigenvalues --- 0.62842 0.64374 RFO step: Lambda=-4.22403069D-04 EMin= 2.45535498D-03 Quartic linear search produced a step of -0.15186. Iteration 1 RMS(Cart)= 0.03187671 RMS(Int)= 0.00044015 Iteration 2 RMS(Cart)= 0.00116775 RMS(Int)= 0.00004483 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00004482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02886 -0.00036 -0.00024 -0.00041 -0.00065 2.02821 R2 2.02938 0.00068 0.00058 0.00087 0.00145 2.03083 R3 2.48555 -0.00004 0.00099 -0.00053 0.00044 2.48599 R4 2.03170 0.00147 0.00128 0.00170 0.00298 2.03467 R5 2.85549 -0.00236 -0.00283 -0.00161 -0.00441 2.85107 R6 2.05559 -0.00076 -0.00035 -0.00125 -0.00160 2.05399 R7 2.05086 0.00031 -0.00009 -0.00093 -0.00102 2.04984 R8 2.93321 -0.00097 -0.00049 -0.00201 -0.00250 2.93071 R9 2.05062 0.00040 -0.00023 -0.00085 -0.00108 2.04954 R10 2.05534 -0.00086 -0.00032 -0.00122 -0.00154 2.05380 R11 2.85187 -0.00124 -0.00145 -0.00048 -0.00193 2.84994 R12 2.03174 0.00158 0.00081 0.00180 0.00261 2.03435 R13 2.48355 0.00147 0.00158 0.00114 0.00271 2.48627 R14 2.02856 -0.00021 -0.00005 -0.00016 -0.00020 2.02836 R15 2.02943 0.00060 0.00038 0.00068 0.00106 2.03049 A1 2.02673 0.00046 0.00043 0.00123 0.00167 2.02841 A2 2.13093 -0.00086 -0.00065 -0.00197 -0.00261 2.12832 A3 2.12552 0.00040 0.00017 0.00075 0.00093 2.12646 A4 2.08768 0.00087 0.00303 0.00086 0.00385 2.09153 A5 2.00674 0.00158 0.00635 0.00046 0.00678 2.01352 A6 1.91715 -0.00015 -0.00432 -0.00563 -0.01003 1.90712 A7 1.91241 0.00086 0.00389 0.00569 0.00966 1.92207 A8 1.96626 -0.00180 -0.00097 -0.00865 -0.00968 1.95658 A9 1.86741 0.00023 0.00204 0.00580 0.00786 1.87526 A10 1.89415 0.00021 -0.00304 -0.00272 -0.00587 1.88828 A11 1.90375 0.00076 0.00235 0.00625 0.00868 1.91243 A12 1.90730 0.00045 0.00160 0.00373 0.00540 1.91270 A13 1.89193 0.00015 -0.00334 -0.00073 -0.00411 1.88782 A14 1.96362 -0.00093 -0.00035 -0.00574 -0.00611 1.95750 A15 1.86989 0.00026 0.00168 0.00414 0.00579 1.87568 A16 1.91225 0.00094 0.00332 0.00509 0.00843 1.92068 A17 1.91640 -0.00082 -0.00299 -0.00605 -0.00905 1.90735 A18 2.00468 0.00184 0.00102 0.00399 0.00499 2.00967 A19 2.08463 0.00124 -0.00269 0.00503 0.00233 2.08696 A20 2.12562 -0.00006 0.00078 0.00054 0.00127 2.12690 A21 2.12758 0.00009 -0.00061 -0.00016 -0.00081 2.12677 A22 2.02995 -0.00002 -0.00020 -0.00022 -0.00047 2.02948 A23 4.09442 0.00245 0.00937 0.00132 0.01063 4.10505 A24 4.08930 0.00308 -0.00168 0.00902 0.00732 4.09663 A25 3.15697 -0.00100 -0.01429 0.00019 -0.01418 3.14279 A26 3.15557 -0.00135 0.00459 -0.03537 -0.03071 3.12486 D1 -0.01204 0.00036 0.00308 0.00437 0.00731 -0.00473 D2 3.12842 -0.00026 -0.00126 0.01058 0.00932 3.13774 D3 1.31252 -0.00025 -0.00958 -0.00295 -0.01242 1.30010 D4 -3.11534 -0.00024 -0.00795 0.00635 -0.00158 -3.11692 D5 -1.20887 0.00031 -0.00392 0.01659 0.01261 -1.19627 D6 -1.83469 -0.00006 -0.00109 -0.00185 -0.00286 -1.83755 D7 0.02064 -0.00005 0.00054 0.00745 0.00798 0.02862 D8 1.92711 0.00050 0.00456 0.01769 0.02217 1.94927 D9 1.12960 -0.00057 -0.00134 -0.00869 -0.01007 1.11953 D10 -3.10693 0.00012 0.00082 -0.00159 -0.00077 -3.10770 D11 -0.98421 0.00049 0.00601 0.00459 0.01058 -0.97363 D12 1.07282 -0.00065 0.00619 -0.07015 -0.06398 1.00884 D13 3.10517 -0.00001 0.00718 -0.06359 -0.05642 3.04876 D14 -1.05534 -0.00154 0.00102 -0.07542 -0.07442 -1.12976 D15 -1.05406 0.00058 0.01421 -0.05546 -0.04122 -1.09528 D16 0.97829 0.00122 0.01520 -0.04889 -0.03365 0.94464 D17 3.10097 -0.00032 0.00905 -0.06072 -0.05166 3.04931 D18 -3.08275 -0.00022 0.01222 -0.06426 -0.05205 -3.13480 D19 -1.05040 0.00042 0.01321 -0.05770 -0.04449 -1.09488 D20 1.07228 -0.00111 0.00705 -0.06952 -0.06249 1.00979 D21 -1.04311 0.00030 -0.00050 0.02139 0.02089 -1.02223 D22 3.11472 -0.00031 -0.00471 0.01690 0.01217 3.12689 D23 1.06557 -0.00070 -0.00692 0.01243 0.00552 1.07110 D24 -1.28341 0.00026 -0.00176 0.06503 0.06324 -1.22017 D25 1.87150 0.00030 -0.00058 0.04151 0.04086 1.91237 D26 3.08949 0.00029 -0.00643 0.06116 0.05480 -3.13889 D27 -0.03878 0.00033 -0.00524 0.03764 0.03243 -0.00635 D28 1.22943 0.00035 -0.01027 0.05533 0.04508 1.27451 D29 -1.89885 0.00039 -0.00909 0.03181 0.02271 -1.87614 D30 -0.00771 -0.00036 0.00124 0.00693 0.00807 0.00036 D31 3.12482 0.00083 -0.00137 0.02819 0.02685 -3.13152 Item Value Threshold Converged? Maximum Force 0.003079 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.092973 0.001800 NO RMS Displacement 0.031871 0.001200 NO Predicted change in Energy=-2.753115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905481 4.209418 2.762629 2 1 0 1.683358 4.931472 2.603004 3 1 0 -0.102733 4.576632 2.702918 4 6 0 1.169988 2.946305 3.017963 5 1 0 2.192437 2.612409 3.066935 6 6 0 0.129686 1.879937 3.256438 7 1 0 0.223554 1.508309 4.273534 8 1 0 -0.865306 2.299647 3.154110 9 6 0 0.290099 0.680801 2.286113 10 1 0 1.282538 0.256653 2.393143 11 1 0 -0.424953 -0.085563 2.573468 12 6 0 0.048217 1.074500 0.850517 13 1 0 -0.922547 1.493692 0.648489 14 6 0 0.922144 0.959987 -0.126283 15 1 0 0.697051 1.274101 -1.127668 16 1 0 1.897818 0.538712 0.032208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073283 0.000000 3 H 1.074666 1.823737 0.000000 4 C 1.315527 2.092039 2.092138 0.000000 5 H 2.073474 2.419183 3.042776 1.076702 0.000000 6 C 2.504433 3.486078 2.762710 1.508722 2.197127 7 H 3.169202 4.079184 3.462355 2.130734 2.559574 8 H 2.633661 3.704850 2.443308 2.139890 3.074933 9 C 3.613433 4.484394 3.937708 2.538173 2.821291 10 H 3.987862 4.696662 4.547215 2.763567 2.613714 11 H 4.500299 5.442103 4.675109 3.454510 3.791212 12 C 3.770780 4.541049 3.964733 3.075687 3.446064 13 H 3.896978 4.735948 3.794376 3.478965 4.099212 14 C 4.347976 4.878643 4.704772 3.727355 3.813238 15 H 4.877903 5.316679 5.120523 4.495130 4.649940 16 H 4.681240 5.094244 5.238291 3.903969 3.687355 6 7 8 9 10 6 C 0.000000 7 H 1.086924 0.000000 8 H 1.084729 1.750697 0.000000 9 C 1.550867 2.153843 2.170033 0.000000 10 H 2.170115 2.494787 3.060414 1.084570 0.000000 11 H 2.153430 2.418928 2.494049 1.086823 1.750758 12 C 2.538468 3.454849 2.764426 1.508126 2.138252 13 H 2.838622 3.801935 2.632675 2.193881 3.071886 14 C 3.594037 4.488550 3.968709 2.509399 2.640468 15 H 4.461986 5.426973 4.671866 3.488770 3.711348 16 H 3.914183 4.661773 4.525706 2.772190 2.456042 11 12 13 14 15 11 H 0.000000 12 C 2.130304 0.000000 13 H 2.539131 1.076532 0.000000 14 C 3.193196 1.315675 2.070749 0.000000 15 H 4.099510 2.091421 2.413722 1.073362 0.000000 16 H 3.498997 2.092300 3.040764 1.074490 1.824267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.179286 -0.982567 0.200863 2 1 0 -2.661032 -1.809998 -0.284126 3 1 0 -2.322442 -0.906030 1.263199 4 6 0 -1.455111 -0.110245 -0.466398 5 1 0 -1.330092 -0.219904 -1.530179 6 6 0 -0.754502 1.076404 0.147811 7 1 0 -1.183600 1.992083 -0.250698 8 1 0 -0.907991 1.085792 1.221584 9 6 0 0.765542 1.080147 -0.159827 10 1 0 0.919277 1.077705 -1.233443 11 1 0 1.187449 2.003576 0.228063 12 6 0 1.475554 -0.093616 0.466758 13 1 0 1.388258 -0.162565 1.537527 14 6 0 2.150974 -1.011920 -0.190149 15 1 0 2.622150 -1.835787 0.311192 16 1 0 2.268996 -0.974080 -1.257467 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6809078 2.2085387 1.7931023 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 218.8314862633 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) = -231.691608715 A.U. after 11 cycles Convg = 0.2860D-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 0.000111605 0.000456269 0.000309955 2 1 0.000143732 -0.000133321 -0.000054668 3 1 0.000031897 -0.000108622 -0.000133896 4 6 -0.000877471 -0.000088862 -0.000300997 5 1 0.000031470 0.000065054 0.000058439 6 6 0.000656705 -0.000133351 -0.000022090 7 1 -0.000004641 0.000095481 0.000128162 8 1 0.000058757 0.000246584 -0.000123983 9 6 -0.000463438 -0.001534342 -0.000562643 10 1 0.000319884 0.000076108 0.000084065 11 1 0.000133189 -0.000318375 -0.000077242 12 6 0.000028874 0.002064283 0.000317968 13 1 -0.000206904 0.000414576 -0.000038191 14 6 -0.000230250 -0.001620861 0.000156094 15 1 -0.000200688 -0.000342490 0.000036865 16 1 0.000467279 0.000861868 0.000222161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064283 RMS 0.000528359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002000071 RMS 0.000410931 Search for a local minimum. Step number 13 out of a maximum of 82 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 9 8 10 7 11 12 13 DE= -1.98D-04 DEPred=-2.75D-04 R= 7.21D-01 SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.5000D+00 6.2943D-01 Trust test= 7.21D-01 RLast= 2.10D-01 DXMaxT set to 8.92D-01 ITU= 1 1 0 0 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00219 0.00312 0.00333 0.00614 0.00625 Eigenvalues --- 0.01719 0.02115 0.02977 0.03190 0.04358 Eigenvalues --- 0.04703 0.06050 0.08462 0.09198 0.11319 Eigenvalues --- 0.12668 0.13514 0.15077 0.15246 0.15941 Eigenvalues --- 0.15999 0.16111 0.16247 0.17236 0.18293 Eigenvalues --- 0.20154 0.23005 0.25817 0.29680 0.31417 Eigenvalues --- 0.34215 0.35131 0.35254 0.35421 0.36633 Eigenvalues --- 0.36713 0.36850 0.36867 0.37205 0.37645 Eigenvalues --- 0.62860 0.64167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-4.35272967D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80384 0.19616 Iteration 1 RMS(Cart)= 0.03211128 RMS(Int)= 0.00042467 Iteration 2 RMS(Cart)= 0.00070419 RMS(Int)= 0.00013944 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00013944 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02821 0.00002 0.00013 -0.00024 -0.00011 2.02810 R2 2.03083 -0.00006 -0.00028 0.00055 0.00026 2.03109 R3 2.48599 0.00013 -0.00009 0.00040 0.00031 2.48629 R4 2.03467 0.00001 -0.00058 0.00131 0.00073 2.03540 R5 2.85107 -0.00023 0.00087 -0.00176 -0.00089 2.85018 R6 2.05399 0.00009 0.00031 -0.00076 -0.00045 2.05354 R7 2.04984 0.00005 0.00020 -0.00027 -0.00007 2.04977 R8 2.93071 0.00021 0.00049 -0.00179 -0.00130 2.92942 R9 2.04954 0.00027 0.00021 0.00021 0.00042 2.04996 R10 2.05380 0.00012 0.00030 -0.00068 -0.00038 2.05342 R11 2.84994 -0.00026 0.00038 -0.00087 -0.00057 2.84937 R12 2.03435 0.00036 -0.00051 0.00197 0.00146 2.03581 R13 2.48627 -0.00021 -0.00053 0.00123 0.00080 2.48707 R14 2.02836 -0.00009 0.00004 -0.00025 -0.00021 2.02815 R15 2.03049 0.00012 -0.00021 0.00073 0.00052 2.03102 A1 2.02841 0.00017 -0.00033 0.00147 0.00114 2.02954 A2 2.12832 -0.00021 0.00051 -0.00223 -0.00172 2.12661 A3 2.12646 0.00004 -0.00018 0.00076 0.00058 2.12703 A4 2.09153 -0.00038 -0.00076 -0.00437 -0.00513 2.08640 A5 2.01352 -0.00026 -0.00133 -0.00280 -0.00413 2.00939 A6 1.90712 -0.00005 0.00197 -0.00394 -0.00195 1.90518 A7 1.92207 -0.00025 -0.00189 0.00323 0.00133 1.92340 A8 1.95658 0.00013 0.00190 -0.00533 -0.00344 1.95314 A9 1.87526 0.00001 -0.00154 0.00446 0.00290 1.87816 A10 1.88828 0.00015 0.00115 -0.00115 0.00001 1.88829 A11 1.91243 0.00000 -0.00170 0.00304 0.00136 1.91379 A12 1.91270 0.00007 -0.00106 0.00068 -0.00054 1.91217 A13 1.88782 0.00044 0.00081 0.00135 0.00237 1.89019 A14 1.95750 -0.00114 0.00120 -0.00722 -0.00578 1.95173 A15 1.87568 -0.00008 -0.00114 0.00300 0.00169 1.87737 A16 1.92068 0.00040 -0.00165 0.00503 0.00320 1.92388 A17 1.90735 0.00036 0.00178 -0.00250 -0.00067 1.90668 A18 2.00967 0.00055 -0.00098 0.00857 0.00773 2.01740 A19 2.08696 0.00049 -0.00046 0.00752 0.00719 2.09415 A20 2.12690 -0.00011 -0.00025 0.00011 -0.00022 2.12667 A21 2.12677 0.00007 0.00016 0.00014 0.00023 2.12699 A22 2.02948 0.00006 0.00009 -0.00008 -0.00006 2.02943 A23 4.10505 -0.00064 -0.00209 -0.00717 -0.00926 4.09579 A24 4.09663 0.00104 -0.00144 0.01609 0.01493 4.11155 A25 3.14279 -0.00024 0.00278 -0.00096 0.00185 3.14463 A26 3.12486 0.00200 0.00602 0.02912 0.03498 3.15984 D1 -0.00473 0.00012 -0.00143 0.00728 0.00591 0.00117 D2 3.13774 -0.00011 -0.00183 0.00375 0.00192 3.13966 D3 1.30010 -0.00001 0.00244 0.00066 0.00309 1.30319 D4 -3.11692 -0.00001 0.00031 0.00902 0.00933 -3.10759 D5 -1.19627 0.00002 -0.00247 0.01620 0.01370 -1.18257 D6 -1.83755 -0.00007 0.00056 -0.00821 -0.00765 -1.84520 D7 0.02862 -0.00007 -0.00157 0.00014 -0.00141 0.02721 D8 1.94927 -0.00004 -0.00435 0.00733 0.00296 1.95223 D9 1.11953 0.00017 0.00198 -0.00820 -0.00622 1.11331 D10 -3.10770 0.00001 0.00015 -0.00323 -0.00307 -3.11077 D11 -0.97363 -0.00007 -0.00208 -0.00072 -0.00276 -0.97639 D12 1.00884 -0.00002 0.01255 -0.04852 -0.03598 0.97286 D13 3.04876 0.00016 0.01107 -0.04381 -0.03291 3.01584 D14 -1.12976 0.00020 0.01460 -0.05051 -0.03576 -1.16552 D15 -1.09528 -0.00014 0.00808 -0.03954 -0.03144 -1.12672 D16 0.94464 0.00004 0.00660 -0.03482 -0.02837 0.91627 D17 3.04931 0.00008 0.01013 -0.04152 -0.03122 3.01809 D18 -3.13480 -0.00024 0.01021 -0.04588 -0.03567 3.11272 D19 -1.09488 -0.00006 0.00873 -0.04116 -0.03260 -1.12748 D20 1.00979 -0.00003 0.01226 -0.04787 -0.03544 0.97434 D21 -1.02223 0.00037 -0.00410 0.04330 0.03907 -0.98316 D22 3.12689 0.00079 -0.00239 0.04382 0.04147 -3.11483 D23 1.07110 0.00043 -0.00108 0.03870 0.03792 1.10902 D24 -1.22017 -0.00026 -0.01240 0.01690 0.00483 -1.21534 D25 1.91237 -0.00021 -0.00802 0.02777 0.02011 1.93248 D26 -3.13889 -0.00029 -0.01075 0.01469 0.00392 -3.13497 D27 -0.00635 -0.00024 -0.00636 0.02556 0.01920 0.01285 D28 1.27451 -0.00009 -0.00884 0.01537 0.00606 1.28057 D29 -1.87614 -0.00004 -0.00445 0.02625 0.02135 -1.85479 D30 0.00036 0.00048 -0.00158 0.00043 -0.00089 -0.00052 D31 -3.13152 -0.00131 -0.00527 -0.02075 -0.02594 3.12573 Item Value Threshold Converged? Maximum Force 0.002000 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.120022 0.001800 NO RMS Displacement 0.032251 0.001200 NO Predicted change in Energy=-9.845422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909621 4.218228 2.781283 2 1 0 1.695742 4.934366 2.636468 3 1 0 -0.095051 4.591369 2.699992 4 6 0 1.162001 2.953255 3.040493 5 1 0 2.183525 2.619355 3.112021 6 6 0 0.121662 1.881852 3.251717 7 1 0 0.200119 1.503893 4.267531 8 1 0 -0.873261 2.296993 3.131954 9 6 0 0.310829 0.691732 2.276581 10 1 0 1.315993 0.296304 2.376853 11 1 0 -0.381383 -0.096003 2.561305 12 6 0 0.047998 1.091402 0.846648 13 1 0 -0.920981 1.521087 0.654213 14 6 0 0.902639 0.927365 -0.140669 15 1 0 0.665123 1.210588 -1.148259 16 1 0 1.882256 0.515226 0.019389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073225 0.000000 3 H 1.074806 1.824451 0.000000 4 C 1.315690 2.091152 2.092733 0.000000 5 H 2.070896 2.413164 3.041465 1.077087 0.000000 6 C 2.510147 3.489141 2.773598 1.508252 2.194243 7 H 3.174893 4.082329 3.475170 2.128730 2.552128 8 H 2.644387 3.714973 2.460968 2.140406 3.073802 9 C 3.612402 4.477438 3.943499 2.534274 2.814371 10 H 3.963608 4.660819 4.532443 2.742904 2.586436 11 H 4.508622 5.442859 4.698156 3.451033 3.775608 12 C 3.776539 4.548284 3.962968 3.085523 3.468001 13 H 3.892313 4.735721 3.780741 3.476241 4.109133 14 C 4.400866 4.939388 4.742327 3.780382 3.883747 15 H 4.954490 5.408591 5.178473 4.563926 4.737104 16 H 4.720837 5.139328 5.264059 3.948395 3.752666 6 7 8 9 10 6 C 0.000000 7 H 1.086686 0.000000 8 H 1.084693 1.752338 0.000000 9 C 1.550181 2.153077 2.170391 0.000000 10 H 2.169280 2.505615 3.060354 1.084791 0.000000 11 H 2.154446 2.410191 2.508787 1.086623 1.751860 12 C 2.532705 3.449019 2.743135 1.507822 2.140448 13 H 2.822107 3.783283 2.596827 2.199379 3.077603 14 C 3.609606 4.500905 3.967337 2.499772 2.628120 15 H 4.483943 5.443624 4.676230 3.481992 3.699455 16 H 3.926233 4.674800 4.522790 2.755986 2.434383 11 12 13 14 15 11 H 0.000000 12 C 2.129400 0.000000 13 H 2.557958 1.077303 0.000000 14 C 3.161749 1.316098 2.076038 0.000000 15 H 4.069794 2.091579 2.420959 1.073251 0.000000 16 H 3.458179 2.093045 3.045143 1.074768 1.824374 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.192878 -0.987127 0.189245 2 1 0 -2.678453 -1.800973 -0.314424 3 1 0 -2.324653 -0.940382 1.254917 4 6 0 -1.473535 -0.098188 -0.461427 5 1 0 -1.364944 -0.182007 -1.529743 6 6 0 -0.754616 1.069981 0.165759 7 1 0 -1.181282 1.995508 -0.211391 8 1 0 -0.891365 1.060086 1.241751 9 6 0 0.759320 1.063911 -0.167439 10 1 0 0.894245 1.044310 -1.243629 11 1 0 1.193413 1.989546 0.200685 12 6 0 1.468564 -0.104971 0.468338 13 1 0 1.368785 -0.183861 1.538105 14 6 0 2.191485 -0.984792 -0.191522 15 1 0 2.694425 -1.791868 0.306020 16 1 0 2.299786 -0.943252 -1.260012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7741281 2.1726715 1.7790678 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 218.6622758108 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) = -231.691579048 A.U. after 11 cycles Convg = 0.3046D-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 -0.000812082 -0.000193378 0.000074639 2 1 0.000057346 0.000013673 0.000240130 3 1 0.000116973 -0.000096134 -0.000195726 4 6 0.000559844 0.000103439 -0.000565597 5 1 -0.000064136 -0.000039064 -0.000013757 6 6 0.000973978 -0.000086572 0.001175131 7 1 -0.000276433 0.000350922 0.000475262 8 1 -0.000040626 0.000063010 0.000109051 9 6 -0.001589694 0.001975910 0.000567021 10 1 -0.000128170 -0.000086372 -0.000323405 11 1 -0.000058754 -0.000342279 -0.000165696 12 6 0.001563137 -0.002842655 -0.000939486 13 1 0.000523630 -0.000249522 0.000118270 14 6 -0.000413035 0.001866490 -0.000390547 15 1 0.000158662 0.000322473 -0.000067673 16 1 -0.000570640 -0.000759942 -0.000097617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842655 RMS 0.000762323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002187963 RMS 0.000545032 Search for a local minimum. Step number 14 out of a maximum of 82 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 9 8 7 11 12 13 14 DE= 2.97D-05 DEPred=-9.85D-05 R=-3.01D-01 Trust test=-3.01D-01 RLast= 1.38D-01 DXMaxT set to 4.46D-01 ITU= -1 1 1 0 0 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00228 0.00315 0.00346 0.00611 0.00628 Eigenvalues --- 0.01708 0.02144 0.03099 0.03444 0.04360 Eigenvalues --- 0.04737 0.07891 0.08343 0.09369 0.11529 Eigenvalues --- 0.13008 0.13907 0.15088 0.15313 0.15836 Eigenvalues --- 0.15993 0.16002 0.16118 0.17235 0.18295 Eigenvalues --- 0.21685 0.24024 0.25898 0.29964 0.31707 Eigenvalues --- 0.34324 0.35156 0.35250 0.35449 0.36683 Eigenvalues --- 0.36716 0.36865 0.36883 0.37405 0.37803 Eigenvalues --- 0.62919 0.63797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-5.33307136D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40315 0.48526 0.11160 Iteration 1 RMS(Cart)= 0.02212826 RMS(Int)= 0.00020153 Iteration 2 RMS(Cart)= 0.00038114 RMS(Int)= 0.00005746 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005746 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02810 0.00002 0.00014 -0.00003 0.00011 2.02821 R2 2.03109 -0.00013 -0.00032 -0.00004 -0.00036 2.03073 R3 2.48629 -0.00025 -0.00023 0.00004 -0.00020 2.48610 R4 2.03540 -0.00005 -0.00077 0.00028 -0.00048 2.03492 R5 2.85018 -0.00011 0.00102 -0.00111 -0.00008 2.85010 R6 2.05354 0.00030 0.00045 0.00012 0.00056 2.05410 R7 2.04977 0.00005 0.00015 0.00020 0.00035 2.05012 R8 2.92942 0.00084 0.00105 0.00058 0.00163 2.93105 R9 2.04996 -0.00012 -0.00013 0.00038 0.00025 2.05021 R10 2.05342 0.00024 0.00040 0.00008 0.00048 2.05390 R11 2.84937 0.00065 0.00056 0.00008 0.00067 2.85004 R12 2.03581 -0.00059 -0.00116 0.00029 -0.00087 2.03494 R13 2.48707 -0.00030 -0.00078 0.00004 -0.00078 2.48629 R14 2.02815 0.00011 0.00015 -0.00005 0.00010 2.02825 R15 2.03102 -0.00024 -0.00043 0.00007 -0.00036 2.03066 A1 2.02954 0.00005 -0.00087 0.00092 0.00005 2.02959 A2 2.12661 -0.00008 0.00132 -0.00141 -0.00010 2.12651 A3 2.12703 0.00003 -0.00045 0.00048 0.00004 2.12707 A4 2.08640 0.00045 0.00263 0.00032 0.00295 2.08935 A5 2.00939 0.00034 0.00171 0.00093 0.00264 2.01203 A6 1.90518 0.00001 0.00228 0.00008 0.00237 1.90754 A7 1.92340 -0.00008 -0.00187 -0.00193 -0.00382 1.91958 A8 1.95314 -0.00028 0.00313 -0.00111 0.00203 1.95517 A9 1.87816 -0.00013 -0.00261 0.00034 -0.00227 1.87590 A10 1.88829 0.00047 0.00065 0.00301 0.00367 1.89197 A11 1.91379 0.00001 -0.00178 -0.00024 -0.00201 1.91177 A12 1.91217 -0.00014 -0.00028 -0.00042 -0.00063 1.91154 A13 1.89019 0.00003 -0.00096 0.00265 0.00161 1.89180 A14 1.95173 0.00149 0.00413 -0.00085 0.00318 1.95490 A15 1.87737 -0.00002 -0.00166 0.00006 -0.00152 1.87585 A16 1.92388 -0.00088 -0.00285 -0.00093 -0.00371 1.92018 A17 1.90668 -0.00052 0.00141 -0.00041 0.00099 1.90767 A18 2.01740 -0.00111 -0.00517 0.00034 -0.00489 2.01251 A19 2.09415 -0.00107 -0.00455 -0.00008 -0.00469 2.08946 A20 2.12667 0.00017 -0.00001 0.00003 0.00004 2.12671 A21 2.12699 -0.00017 -0.00004 -0.00012 -0.00015 2.12685 A22 2.02943 0.00002 0.00009 0.00010 0.00020 2.02963 A23 4.09579 0.00079 0.00434 0.00125 0.00559 4.10139 A24 4.11155 -0.00219 -0.00973 0.00026 -0.00958 4.10197 A25 3.14463 -0.00034 0.00048 -0.00437 -0.00390 3.14074 A26 3.15984 -0.00195 -0.01745 -0.00056 -0.01797 3.14187 D1 0.00117 0.00007 -0.00434 0.00277 -0.00158 -0.00041 D2 3.13966 -0.00022 -0.00219 -0.00114 -0.00333 3.13633 D3 1.30319 0.00026 -0.00046 -0.00123 -0.00169 1.30150 D4 -3.10759 -0.00013 -0.00539 -0.00228 -0.00767 -3.11526 D5 -1.18257 -0.00040 -0.00958 -0.00451 -0.01409 -1.19666 D6 -1.84520 0.00029 0.00488 -0.00265 0.00222 -1.84297 D7 0.02721 -0.00009 -0.00005 -0.00370 -0.00375 0.02346 D8 1.95223 -0.00037 -0.00424 -0.00594 -0.01018 1.94206 D9 1.11331 0.00027 0.00484 -0.00254 0.00229 1.11560 D10 -3.11077 0.00008 0.00192 -0.00321 -0.00129 -3.11207 D11 -0.97639 -0.00015 0.00047 -0.00565 -0.00517 -0.98156 D12 0.97286 0.00023 0.02862 0.00586 0.03448 1.00733 D13 3.01584 0.00014 0.02594 0.00721 0.03321 3.04906 D14 -1.16552 0.00044 0.02965 0.00791 0.03749 -1.12803 D15 -1.12672 0.00007 0.02337 0.00447 0.02783 -1.09888 D16 0.91627 -0.00002 0.02069 0.00581 0.02657 0.94284 D17 3.01809 0.00028 0.02440 0.00652 0.03085 3.04893 D18 3.11272 -0.00005 0.02710 0.00247 0.02957 -3.14089 D19 -1.12748 -0.00014 0.02442 0.00382 0.02831 -1.09917 D20 0.97434 0.00016 0.02813 0.00452 0.03258 1.00693 D21 -0.98316 -0.00052 -0.02565 0.01322 -0.01235 -0.99551 D22 -3.11483 -0.00075 -0.02611 0.01499 -0.01111 -3.12594 D23 1.10902 0.00012 -0.02325 0.01572 -0.00766 1.10136 D24 -1.21534 0.00019 -0.00994 0.01249 0.00239 -1.21295 D25 1.93248 0.00013 -0.01656 0.01289 -0.00382 1.92865 D26 -3.13497 0.00026 -0.00845 0.01290 0.00444 -3.13053 D27 0.01285 0.00020 -0.01508 0.01331 -0.00177 0.01108 D28 1.28057 0.00019 -0.00865 0.01366 0.00520 1.28577 D29 -1.85479 0.00013 -0.01527 0.01407 -0.00101 -1.85581 D30 -0.00052 -0.00054 -0.00037 -0.00100 -0.00142 -0.00194 D31 3.12573 0.00119 0.01248 -0.00096 0.01150 3.13723 Item Value Threshold Converged? Maximum Force 0.002188 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.066873 0.001800 NO RMS Displacement 0.022079 0.001200 NO Predicted change in Energy=-8.414084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900025 4.212845 2.770025 2 1 0 1.678766 4.934452 2.612611 3 1 0 -0.108247 4.578523 2.703223 4 6 0 1.165421 2.949834 3.025241 5 1 0 2.189048 2.619990 3.079607 6 6 0 0.130149 1.878305 3.259182 7 1 0 0.223424 1.504574 4.275626 8 1 0 -0.865724 2.296014 3.155652 9 6 0 0.296506 0.685539 2.281748 10 1 0 1.292235 0.267539 2.385969 11 1 0 -0.413385 -0.088530 2.561345 12 6 0 0.053939 1.090574 0.849371 13 1 0 -0.908335 1.531979 0.652442 14 6 0 0.916199 0.940909 -0.133044 15 1 0 0.689719 1.245976 -1.136847 16 1 0 1.887093 0.508490 0.025367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073281 0.000000 3 H 1.074614 1.824366 0.000000 4 C 1.315586 2.091052 2.092499 0.000000 5 H 2.072344 2.415618 3.042217 1.076831 0.000000 6 C 2.506404 3.486590 2.767146 1.508208 2.195771 7 H 3.171649 4.080160 3.468662 2.130633 2.557008 8 H 2.634544 3.705493 2.447102 2.137764 3.072845 9 C 3.611722 4.480332 3.936596 2.536696 2.821417 10 H 3.983311 4.688374 4.543851 2.760337 2.611404 11 H 4.502268 5.441513 4.679168 3.455355 3.791745 12 C 3.762094 4.530395 3.953335 3.070285 3.445541 13 H 3.865406 4.702359 3.758626 3.455568 4.082730 14 C 4.374201 4.905967 4.725053 3.751354 3.841950 15 H 4.910213 5.351776 5.146723 4.522434 4.681281 16 H 4.714838 5.130923 5.264738 3.934491 3.725317 6 7 8 9 10 6 C 0.000000 7 H 1.086984 0.000000 8 H 1.084879 1.751275 0.000000 9 C 1.551046 2.156783 2.169820 0.000000 10 H 2.169681 2.498684 3.060051 1.084926 0.000000 11 H 2.156581 2.425338 2.498772 1.086877 1.751194 12 C 2.536438 3.455336 2.760036 1.508176 2.138200 13 H 2.827275 3.795931 2.617561 2.196074 3.073506 14 C 3.606075 4.498225 3.978327 2.506083 2.634436 15 H 4.476386 5.438674 4.684819 3.486473 3.705482 16 H 3.926933 4.671689 4.535629 2.766327 2.446294 11 12 13 14 15 11 H 0.000000 12 C 2.130618 0.000000 13 H 2.552437 1.076844 0.000000 14 C 3.176046 1.315686 2.072505 0.000000 15 H 4.083425 2.091274 2.416015 1.073303 0.000000 16 H 3.475602 2.092429 3.042232 1.074577 1.824372 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.182387 -0.986685 0.194084 2 1 0 -2.661511 -1.810958 -0.298814 3 1 0 -2.321940 -0.921856 1.257625 4 6 0 -1.460050 -0.107774 -0.466605 5 1 0 -1.339274 -0.208922 -1.531851 6 6 0 -0.758397 1.075478 0.151690 7 1 0 -1.187919 1.993373 -0.241393 8 1 0 -0.911684 1.077761 1.225682 9 6 0 0.761974 1.075653 -0.155254 10 1 0 0.915011 1.074087 -1.229330 11 1 0 1.190337 1.995519 0.234172 12 6 0 1.464510 -0.104400 0.468055 13 1 0 1.355057 -0.194043 1.535564 14 6 0 2.174759 -0.993927 -0.191732 15 1 0 2.656189 -1.815091 0.304146 16 1 0 2.303278 -0.939936 -1.257229 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7219045 2.1946396 1.7876349 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 218.7814125065 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) = -231.691664790 A.U. after 10 cycles Convg = 0.4920D-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 -0.000055122 0.000046399 -0.000156448 2 1 0.000016478 0.000008859 0.000075054 3 1 0.000011021 -0.000025937 0.000033569 4 6 0.000059760 -0.000067923 0.000073962 5 1 0.000030919 0.000039608 -0.000025720 6 6 -0.000055193 0.000003726 -0.000019124 7 1 0.000004788 0.000007085 -0.000024403 8 1 -0.000050552 0.000001283 0.000053774 9 6 -0.000001845 0.000098406 0.000089963 10 1 0.000000309 -0.000019045 -0.000042294 11 1 -0.000002717 -0.000036001 -0.000012769 12 6 0.000079455 -0.000078556 -0.000072202 13 1 0.000031267 0.000046344 -0.000004836 14 6 -0.000062029 -0.000058981 -0.000006681 15 1 -0.000007665 0.000035081 0.000024196 16 1 0.000001126 -0.000000346 0.000013960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156448 RMS 0.000049084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090251 RMS 0.000031365 Search for a local minimum. Step number 15 out of a maximum of 82 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 9 8 10 7 11 12 13 14 15 DE= -8.57D-05 DEPred=-8.41D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 7.5001D-01 3.0658D-01 Trust test= 1.02D+00 RLast= 1.02D-01 DXMaxT set to 4.46D-01 ITU= 1 -1 1 1 0 0 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00249 0.00298 0.00342 0.00612 0.00633 Eigenvalues --- 0.01717 0.02137 0.03090 0.03401 0.04453 Eigenvalues --- 0.04739 0.08048 0.08528 0.09308 0.11679 Eigenvalues --- 0.13046 0.14074 0.15147 0.15228 0.15946 Eigenvalues --- 0.16001 0.16088 0.16167 0.17323 0.18551 Eigenvalues --- 0.21643 0.23986 0.25868 0.29947 0.31540 Eigenvalues --- 0.34392 0.35162 0.35261 0.35473 0.36680 Eigenvalues --- 0.36722 0.36853 0.36890 0.37417 0.37866 Eigenvalues --- 0.62765 0.63834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.89445202D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10856 -0.05039 -0.05481 -0.00336 Iteration 1 RMS(Cart)= 0.00613477 RMS(Int)= 0.00002016 Iteration 2 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02821 0.00001 0.00000 0.00002 0.00002 2.02823 R2 2.03073 -0.00002 -0.00002 -0.00005 -0.00007 2.03065 R3 2.48610 0.00004 0.00000 0.00010 0.00010 2.48620 R4 2.03492 0.00002 0.00000 0.00005 0.00005 2.03497 R5 2.85010 0.00005 -0.00008 0.00031 0.00024 2.85034 R6 2.05410 -0.00002 0.00003 -0.00011 -0.00008 2.05402 R7 2.05012 0.00004 0.00003 0.00017 0.00021 2.05033 R8 2.93105 0.00002 0.00009 -0.00013 -0.00004 2.93102 R9 2.05021 0.00000 0.00005 0.00006 0.00010 2.05032 R10 2.05390 0.00002 0.00002 0.00004 0.00006 2.05396 R11 2.85004 0.00002 0.00003 0.00015 0.00018 2.85022 R12 2.03494 -0.00001 0.00000 0.00001 0.00001 2.03495 R13 2.48629 -0.00007 -0.00003 -0.00006 -0.00009 2.48620 R14 2.02825 -0.00001 0.00000 -0.00003 -0.00004 2.02821 R15 2.03066 0.00000 -0.00001 0.00002 0.00002 2.03067 A1 2.02959 0.00003 0.00008 0.00018 0.00025 2.02985 A2 2.12651 0.00000 -0.00012 -0.00001 -0.00014 2.12637 A3 2.12707 -0.00003 0.00004 -0.00014 -0.00011 2.12696 A4 2.08935 -0.00002 0.00003 -0.00016 -0.00012 2.08923 A5 2.01203 0.00009 0.00007 0.00066 0.00073 2.01276 A6 1.90754 -0.00001 0.00011 0.00003 0.00014 1.90768 A7 1.91958 -0.00001 -0.00030 0.00040 0.00010 1.91968 A8 1.95517 0.00004 -0.00001 0.00029 0.00028 1.95545 A9 1.87590 -0.00001 -0.00005 -0.00045 -0.00050 1.87540 A10 1.89197 -0.00003 0.00038 -0.00054 -0.00016 1.89181 A11 1.91177 0.00002 -0.00011 0.00021 0.00010 1.91188 A12 1.91154 0.00004 -0.00008 0.00042 0.00033 1.91187 A13 1.89180 -0.00003 0.00030 -0.00022 0.00009 1.89189 A14 1.95490 0.00009 -0.00001 0.00049 0.00048 1.95539 A15 1.87585 0.00000 -0.00005 -0.00032 -0.00037 1.87548 A16 1.92018 -0.00008 -0.00019 -0.00036 -0.00056 1.91962 A17 1.90767 -0.00002 0.00004 -0.00004 0.00000 1.90767 A18 2.01251 0.00000 -0.00006 0.00015 0.00009 2.01260 A19 2.08946 -0.00003 -0.00008 -0.00013 -0.00021 2.08925 A20 2.12671 -0.00002 0.00000 -0.00019 -0.00019 2.12652 A21 2.12685 0.00000 -0.00001 0.00004 0.00003 2.12688 A22 2.02963 0.00003 0.00002 0.00015 0.00016 2.02979 A23 4.10139 0.00007 0.00010 0.00050 0.00060 4.10199 A24 4.10197 -0.00003 -0.00015 0.00002 -0.00011 4.10186 A25 3.14074 0.00001 -0.00036 -0.00003 -0.00040 3.14034 A26 3.14187 0.00005 -0.00002 0.00060 0.00058 3.14244 D1 -0.00041 -0.00002 0.00020 -0.00275 -0.00255 -0.00296 D2 3.13633 0.00002 -0.00022 0.00199 0.00177 3.13810 D3 1.30150 0.00000 -0.00005 -0.00428 -0.00433 1.29717 D4 -3.11526 -0.00003 -0.00029 -0.00470 -0.00499 -3.12025 D5 -1.19666 -0.00003 -0.00069 -0.00419 -0.00489 -1.20154 D6 -1.84297 0.00003 -0.00021 0.00232 0.00211 -1.84086 D7 0.02346 0.00000 -0.00046 0.00191 0.00145 0.02490 D8 1.94206 0.00000 -0.00086 0.00241 0.00155 1.94361 D9 1.11560 0.00000 -0.00015 0.00052 0.00038 1.11598 D10 -3.11207 -0.00001 -0.00032 0.00023 -0.00009 -3.11216 D11 -0.98156 0.00003 -0.00069 0.00099 0.00030 -0.98126 D12 1.00733 -0.00001 0.00143 0.00318 0.00462 1.01195 D13 3.04906 0.00000 0.00150 0.00291 0.00441 3.05346 D14 -1.12803 0.00001 0.00174 0.00302 0.00476 -1.12327 D15 -1.09888 0.00001 0.00105 0.00332 0.00437 -1.09451 D16 0.94284 0.00001 0.00112 0.00305 0.00416 0.94700 D17 3.04893 0.00002 0.00136 0.00315 0.00452 3.05345 D18 -3.14089 0.00002 0.00096 0.00404 0.00500 -3.13589 D19 -1.09917 0.00003 0.00103 0.00377 0.00479 -1.09438 D20 1.00693 0.00003 0.00127 0.00388 0.00515 1.01208 D21 -0.99551 0.00006 0.00100 0.00721 0.00820 -0.98731 D22 -3.12594 0.00001 0.00125 0.00659 0.00784 -3.11810 D23 1.10136 0.00006 0.00139 0.00722 0.00862 1.10998 D24 -1.21295 0.00001 0.00075 0.00701 0.00778 -1.20517 D25 1.92865 0.00001 0.00089 0.00689 0.00780 1.93645 D26 -3.13053 -0.00001 0.00089 0.00620 0.00710 -3.12343 D27 0.01108 -0.00001 0.00103 0.00608 0.00712 0.01820 D28 1.28577 0.00002 0.00107 0.00695 0.00800 1.29377 D29 -1.85581 0.00002 0.00121 0.00683 0.00802 -1.84779 D30 -0.00194 0.00002 -0.00018 0.00031 0.00014 -0.00180 D31 3.13723 -0.00003 -0.00017 -0.00021 -0.00038 3.13685 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.029022 0.001800 NO RMS Displacement 0.006133 0.001200 NO Predicted change in Energy=-1.355273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896704 4.214548 2.772041 2 1 0 1.673921 4.938157 2.616213 3 1 0 -0.112359 4.578750 2.709911 4 6 0 1.164965 2.951542 3.024540 5 1 0 2.189370 2.623538 3.075840 6 6 0 0.131422 1.878431 3.259677 7 1 0 0.227242 1.503718 4.275476 8 1 0 -0.865326 2.295081 3.159206 9 6 0 0.296696 0.686709 2.280817 10 1 0 1.291484 0.266422 2.385408 11 1 0 -0.414830 -0.086568 2.558571 12 6 0 0.056927 1.093549 0.848382 13 1 0 -0.901148 1.544224 0.651942 14 6 0 0.916529 0.934598 -0.134842 15 1 0 0.691771 1.241182 -1.138549 16 1 0 1.883465 0.493132 0.022884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073294 0.000000 3 H 1.074575 1.824486 0.000000 4 C 1.315638 2.091031 2.092452 0.000000 5 H 2.072339 2.415451 3.042156 1.076858 0.000000 6 C 2.506170 3.486442 2.766477 1.508333 2.196391 7 H 3.171293 4.079388 3.467297 2.130812 2.557943 8 H 2.634199 3.705195 2.446216 2.138027 3.073435 9 C 3.612058 4.481524 3.936932 2.537023 2.822337 10 H 3.986607 4.693042 4.546675 2.763036 2.615128 11 H 4.501698 5.441881 4.677562 3.455863 3.793955 12 C 3.761160 4.530001 3.954816 3.068477 3.442346 13 H 3.854572 4.691282 3.750437 3.446533 4.073267 14 C 4.382742 4.916344 4.736145 3.756525 3.844622 15 H 4.916870 5.360082 5.157192 4.525545 4.681323 16 H 4.730803 5.150487 5.281639 3.945879 3.735338 6 7 8 9 10 6 C 0.000000 7 H 1.086940 0.000000 8 H 1.084988 1.751006 0.000000 9 C 1.551027 2.156616 2.169959 0.000000 10 H 2.169946 2.497173 3.060400 1.084980 0.000000 11 H 2.156655 2.426732 2.497190 1.086910 1.751026 12 C 2.536914 3.455752 2.762993 1.508270 2.137924 13 H 2.824567 3.795380 2.617526 2.196223 3.073323 14 C 3.609705 4.499991 3.984554 2.506202 2.634143 15 H 4.479338 5.440256 4.691050 3.486487 3.705143 16 H 3.932625 4.674281 4.543060 2.766509 2.446091 11 12 13 14 15 11 H 0.000000 12 C 2.130722 0.000000 13 H 2.555625 1.076849 0.000000 14 C 3.173290 1.315641 2.072347 0.000000 15 H 4.081199 2.091105 2.415592 1.073284 0.000000 16 H 3.471012 2.092413 3.042134 1.074587 1.824456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184469 -0.986458 0.192861 2 1 0 -2.664813 -1.809991 -0.300112 3 1 0 -2.327657 -0.918613 1.255690 4 6 0 -1.460059 -0.109150 -0.467795 5 1 0 -1.336984 -0.212415 -1.532601 6 6 0 -0.759798 1.074956 0.150748 7 1 0 -1.188329 1.992415 -0.244309 8 1 0 -0.915894 1.078866 1.224441 9 6 0 0.761316 1.075122 -0.152395 10 1 0 0.917397 1.077046 -1.226088 11 1 0 1.189387 1.993487 0.240967 12 6 0 1.462144 -0.107441 0.468301 13 1 0 1.343796 -0.205398 1.534135 14 6 0 2.181378 -0.989567 -0.191598 15 1 0 2.661263 -1.812555 0.302708 16 1 0 2.318764 -0.927613 -1.255564 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7340172 2.1900578 1.7854878 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 218.7505833337 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) = -231.691666358 A.U. after 9 cycles Convg = 0.5658D-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 0.000030010 0.000057585 0.000191530 2 1 -0.000010867 -0.000010618 -0.000082251 3 1 -0.000006410 -0.000015558 -0.000071833 4 6 -0.000031455 -0.000025803 0.000036661 5 1 -0.000025609 -0.000009434 -0.000025697 6 6 -0.000050454 -0.000042085 -0.000091172 7 1 0.000040669 0.000002605 0.000006190 8 1 0.000035184 0.000002965 -0.000003783 9 6 0.000078644 0.000051222 0.000041033 10 1 -0.000015400 0.000020850 -0.000001069 11 1 -0.000025897 -0.000003546 -0.000008582 12 6 -0.000051772 -0.000043725 0.000005008 13 1 0.000022612 0.000025271 0.000006904 14 6 0.000010820 -0.000017345 -0.000004535 15 1 0.000004018 0.000016853 0.000002876 16 1 -0.000004091 -0.000009236 -0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191530 RMS 0.000043761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000054449 RMS 0.000017939 Search for a local minimum. Step number 16 out of a maximum of 82 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 9 8 10 7 11 12 13 14 15 16 DE= -1.57D-06 DEPred=-1.36D-06 R= 1.16D+00 SS= 1.41D+00 RLast= 2.90D-02 DXNew= 7.5001D-01 8.6850D-02 Trust test= 1.16D+00 RLast= 2.90D-02 DXMaxT set to 4.46D-01 ITU= 1 1 -1 1 1 0 0 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00126 0.00285 0.00351 0.00606 0.00982 Eigenvalues --- 0.01776 0.02121 0.03086 0.03529 0.04491 Eigenvalues --- 0.04740 0.08179 0.08495 0.09351 0.11730 Eigenvalues --- 0.13045 0.14070 0.15217 0.15354 0.15959 Eigenvalues --- 0.16016 0.16094 0.16201 0.17282 0.18483 Eigenvalues --- 0.21521 0.24115 0.26333 0.30236 0.31622 Eigenvalues --- 0.34450 0.35166 0.35246 0.35498 0.36702 Eigenvalues --- 0.36741 0.36873 0.36888 0.37423 0.37849 Eigenvalues --- 0.62744 0.63943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.29072137D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99973 0.19502 -0.07760 -0.09724 -0.01991 Iteration 1 RMS(Cart)= 0.00515221 RMS(Int)= 0.00001918 Iteration 2 RMS(Cart)= 0.00002061 RMS(Int)= 0.00001013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02823 0.00000 0.00000 0.00000 0.00000 2.02823 R2 2.03065 0.00000 -0.00001 -0.00001 -0.00002 2.03063 R3 2.48620 0.00002 0.00001 0.00006 0.00007 2.48627 R4 2.03497 -0.00002 0.00005 -0.00007 -0.00002 2.03494 R5 2.85034 -0.00004 -0.00021 0.00017 -0.00004 2.85030 R6 2.05402 0.00001 0.00003 -0.00005 -0.00002 2.05400 R7 2.05033 -0.00003 0.00004 -0.00006 -0.00002 2.05031 R8 2.93102 -0.00005 0.00012 -0.00032 -0.00021 2.93081 R9 2.05032 -0.00002 0.00008 -0.00012 -0.00004 2.05027 R10 2.05396 0.00002 0.00002 0.00006 0.00008 2.05404 R11 2.85022 -0.00001 0.00002 0.00005 0.00007 2.85028 R12 2.03495 -0.00001 0.00005 -0.00007 -0.00002 2.03493 R13 2.48620 0.00001 0.00000 -0.00003 -0.00003 2.48617 R14 2.02821 0.00000 -0.00001 -0.00001 -0.00002 2.02819 R15 2.03067 0.00000 0.00001 0.00000 0.00001 2.03069 A1 2.02985 -0.00001 0.00018 -0.00004 0.00014 2.02999 A2 2.12637 0.00002 -0.00027 0.00022 -0.00005 2.12632 A3 2.12696 -0.00001 0.00009 -0.00019 -0.00010 2.12687 A4 2.08923 0.00000 0.00005 -0.00011 -0.00006 2.08917 A5 2.01276 -0.00002 0.00016 0.00005 0.00022 2.01298 A6 1.90768 -0.00002 0.00003 -0.00021 -0.00018 1.90750 A7 1.91968 -0.00002 -0.00039 0.00031 -0.00009 1.91960 A8 1.95545 0.00003 -0.00020 0.00036 0.00016 1.95561 A9 1.87540 0.00001 0.00006 -0.00006 -0.00001 1.87539 A10 1.89181 -0.00001 0.00060 -0.00063 -0.00004 1.89177 A11 1.91188 0.00001 -0.00006 0.00021 0.00015 1.91202 A12 1.91187 0.00001 -0.00008 0.00034 0.00025 1.91212 A13 1.89189 -0.00002 0.00051 -0.00054 -0.00002 1.89187 A14 1.95539 0.00002 -0.00018 0.00039 0.00022 1.95561 A15 1.87548 0.00001 0.00002 -0.00002 -0.00001 1.87546 A16 1.91962 -0.00001 -0.00018 -0.00006 -0.00025 1.91937 A17 1.90767 -0.00001 -0.00007 -0.00014 -0.00020 1.90746 A18 2.01260 0.00001 0.00005 0.00003 0.00010 2.01270 A19 2.08925 0.00001 -0.00002 0.00000 -0.00002 2.08923 A20 2.12652 0.00000 0.00001 -0.00012 -0.00012 2.12640 A21 2.12688 0.00000 -0.00002 0.00004 0.00002 2.12689 A22 2.02979 0.00000 0.00002 0.00008 0.00010 2.02989 A23 4.10199 -0.00002 0.00022 -0.00006 0.00016 4.10215 A24 4.10186 0.00001 0.00003 0.00003 0.00008 4.10194 A25 3.14034 -0.00001 -0.00082 0.00152 0.00070 3.14104 A26 3.14244 0.00000 -0.00001 0.00002 0.00000 3.14244 D1 -0.00296 0.00002 0.00053 0.00062 0.00115 -0.00181 D2 3.13810 -0.00004 -0.00024 -0.00242 -0.00266 3.13544 D3 1.29717 0.00002 -0.00021 0.00280 0.00258 1.29976 D4 -3.12025 0.00002 -0.00043 0.00292 0.00249 -3.11776 D5 -1.20154 0.00002 -0.00089 0.00342 0.00253 -1.19901 D6 -1.84086 -0.00003 -0.00052 -0.00191 -0.00243 -1.84329 D7 0.02490 -0.00003 -0.00074 -0.00178 -0.00252 0.02238 D8 1.94361 -0.00003 -0.00119 -0.00129 -0.00248 1.94113 D9 1.11598 0.00001 -0.00048 0.00042 -0.00006 1.11591 D10 -3.11216 0.00000 -0.00063 0.00040 -0.00023 -3.11238 D11 -0.98126 0.00002 -0.00112 0.00113 0.00001 -0.98125 D12 1.01195 0.00000 0.00122 0.00255 0.00378 1.01573 D13 3.05346 0.00001 0.00149 0.00241 0.00389 3.05735 D14 -1.12327 -0.00001 0.00163 0.00212 0.00376 -1.11951 D15 -1.09451 0.00001 0.00092 0.00301 0.00393 -1.09058 D16 0.94700 0.00002 0.00118 0.00288 0.00404 0.95104 D17 3.05345 0.00001 0.00132 0.00258 0.00392 3.05737 D18 -3.13589 0.00000 0.00054 0.00333 0.00388 -3.13201 D19 -1.09438 0.00001 0.00081 0.00320 0.00399 -1.09038 D20 1.01208 -0.00001 0.00095 0.00290 0.00386 1.01594 D21 -0.98731 0.00003 0.00259 0.00568 0.00825 -0.97905 D22 -3.11810 0.00001 0.00293 0.00502 0.00795 -3.11015 D23 1.10998 0.00001 0.00306 0.00516 0.00823 1.11821 D24 -1.20517 0.00001 0.00229 0.00584 0.00816 -1.19701 D25 1.93645 0.00001 0.00242 0.00565 0.00810 1.94455 D26 -3.12343 0.00001 0.00241 0.00506 0.00747 -3.11595 D27 0.01820 0.00001 0.00255 0.00486 0.00741 0.02561 D28 1.29377 0.00000 0.00262 0.00523 0.00782 1.30159 D29 -1.84779 0.00001 0.00275 0.00504 0.00776 -1.84003 D30 -0.00180 0.00000 -0.00022 0.00019 -0.00002 -0.00182 D31 3.13685 0.00000 -0.00026 0.00014 -0.00012 3.13673 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.024717 0.001800 NO RMS Displacement 0.005151 0.001200 NO Predicted change in Energy=-8.487772D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893779 4.215519 2.774083 2 1 0 1.669748 4.940016 2.616179 3 1 0 -0.115939 4.577841 2.711828 4 6 0 1.164222 2.952668 3.025221 5 1 0 2.189168 2.626052 3.074265 6 6 0 0.132394 1.878017 3.260723 7 1 0 0.230615 1.502161 4.275859 8 1 0 -0.864982 2.293727 3.162739 9 6 0 0.297211 0.687758 2.280179 10 1 0 1.291263 0.265850 2.384985 11 1 0 -0.415726 -0.085025 2.555849 12 6 0 0.059579 1.096918 0.848012 13 1 0 -0.894542 1.556309 0.652562 14 6 0 0.916684 0.930220 -0.136088 15 1 0 0.693585 1.238930 -1.139504 16 1 0 1.879773 0.480052 0.020625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073293 0.000000 3 H 1.074562 1.824554 0.000000 4 C 1.315676 2.091035 2.092419 0.000000 5 H 2.072328 2.415382 3.042098 1.076846 0.000000 6 C 2.506081 3.486364 2.766226 1.508312 2.196507 7 H 3.171345 4.079766 3.467867 2.130655 2.557908 8 H 2.633928 3.704920 2.445724 2.137939 3.073451 9 C 3.611777 4.480899 3.935704 2.537048 2.822598 10 H 3.988643 4.695161 4.547562 2.764965 2.617613 11 H 4.500789 5.440944 4.675096 3.456027 3.795282 12 C 3.759163 4.526418 3.952397 3.066640 3.439419 13 H 3.843220 4.677697 3.738510 3.437708 4.064267 14 C 4.388942 4.921438 4.741527 3.761044 3.847263 15 H 4.921007 5.362470 5.161047 4.528060 4.681530 16 H 4.744199 5.164523 5.293138 3.956442 3.745098 6 7 8 9 10 6 C 0.000000 7 H 1.086930 0.000000 8 H 1.084977 1.750984 0.000000 9 C 1.550918 2.156485 2.169964 0.000000 10 H 2.170018 2.495766 3.060487 1.084957 0.000000 11 H 2.156575 2.428034 2.495717 1.086952 1.751034 12 C 2.537044 3.455953 2.764982 1.508305 2.137758 13 H 2.821454 3.794364 2.616419 2.196314 3.073161 14 C 3.612722 4.501454 3.989455 2.506169 2.633915 15 H 4.481670 5.441488 4.695851 3.486421 3.704878 16 H 3.937750 4.676692 4.549283 2.766447 2.445899 11 12 13 14 15 11 H 0.000000 12 C 2.130636 0.000000 13 H 2.558465 1.076841 0.000000 14 C 3.170578 1.315626 2.072316 0.000000 15 H 4.079100 2.091016 2.415445 1.073274 0.000000 16 H 3.466409 2.092415 3.042120 1.074593 1.824510 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185484 -0.986768 0.191369 2 1 0 -2.663697 -1.811491 -0.301683 3 1 0 -2.328462 -0.919478 1.254249 4 6 0 -1.460395 -0.109557 -0.468744 5 1 0 -1.335507 -0.213610 -1.533250 6 6 0 -0.761109 1.074766 0.150436 7 1 0 -1.188852 1.991958 -0.246062 8 1 0 -0.919422 1.079332 1.223791 9 6 0 0.760478 1.074752 -0.149765 10 1 0 0.918891 1.079983 -1.223082 11 1 0 1.188494 1.991525 0.247471 12 6 0 1.459544 -0.110220 0.468402 13 1 0 1.332728 -0.216111 1.532493 14 6 0 2.186701 -0.985589 -0.191783 15 1 0 2.664830 -1.810666 0.300718 16 1 0 2.332579 -0.915749 -1.254135 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7426873 2.1872394 1.7841891 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 218.7392829967 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) = -231.691666878 A.U. after 9 cycles Convg = 0.5474D-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 0.000048595 -0.000053074 -0.000097123 2 1 -0.000019353 0.000016051 0.000014740 3 1 -0.000009393 0.000029726 0.000060053 4 6 -0.000024756 0.000028956 0.000000110 5 1 -0.000026382 -0.000016185 0.000025263 6 6 -0.000006893 -0.000037034 -0.000031896 7 1 0.000007514 -0.000014073 0.000013610 8 1 0.000026498 -0.000002231 -0.000022604 9 6 0.000034801 0.000009532 -0.000000424 10 1 -0.000002654 0.000015646 0.000020342 11 1 -0.000011294 0.000009392 0.000015436 12 6 -0.000056412 0.000014014 0.000032057 13 1 0.000009815 0.000001134 0.000004805 14 6 0.000022811 -0.000001198 -0.000016005 15 1 0.000007575 -0.000005354 -0.000012022 16 1 -0.000000472 0.000004699 -0.000006341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097123 RMS 0.000027080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000060219 RMS 0.000016893 Search for a local minimum. Step number 17 out of a maximum of 82 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 9 8 10 7 11 12 13 14 15 16 17 DE= -5.20D-07 DEPred=-8.49D-07 R= 6.13D-01 Trust test= 6.13D-01 RLast= 2.73D-02 DXMaxT set to 4.46D-01 ITU= 0 1 1 -1 1 1 0 0 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00121 0.00287 0.00361 0.00605 0.01085 Eigenvalues --- 0.01984 0.02118 0.03082 0.03447 0.04527 Eigenvalues --- 0.04753 0.08326 0.08706 0.09392 0.11807 Eigenvalues --- 0.13036 0.14096 0.15219 0.15391 0.15968 Eigenvalues --- 0.16024 0.16148 0.16184 0.17276 0.18461 Eigenvalues --- 0.21581 0.23798 0.26232 0.30387 0.31574 Eigenvalues --- 0.34586 0.35167 0.35256 0.35541 0.36699 Eigenvalues --- 0.36754 0.36869 0.36907 0.37396 0.37911 Eigenvalues --- 0.62804 0.64156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.62182890D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77750 0.29317 -0.08837 0.01161 0.00608 Iteration 1 RMS(Cart)= 0.00064390 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02823 -0.00001 0.00000 -0.00002 -0.00001 2.02821 R2 2.03063 0.00002 0.00000 0.00003 0.00004 2.03067 R3 2.48627 0.00000 -0.00001 -0.00002 -0.00002 2.48624 R4 2.03494 -0.00002 0.00001 -0.00006 -0.00005 2.03489 R5 2.85030 -0.00002 0.00003 -0.00013 -0.00010 2.85020 R6 2.05400 0.00002 -0.00001 0.00006 0.00005 2.05405 R7 2.05031 -0.00002 0.00001 -0.00010 -0.00009 2.05022 R8 2.93081 -0.00006 0.00002 -0.00018 -0.00016 2.93065 R9 2.05027 -0.00001 0.00001 -0.00005 -0.00004 2.05023 R10 2.05404 0.00000 -0.00002 0.00004 0.00002 2.05406 R11 2.85028 0.00000 -0.00001 0.00001 0.00000 2.85028 R12 2.03493 -0.00001 0.00001 -0.00004 -0.00003 2.03490 R13 2.48617 0.00005 0.00001 0.00005 0.00005 2.48623 R14 2.02819 0.00001 0.00000 0.00002 0.00002 2.02821 R15 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 A1 2.02999 -0.00002 -0.00002 -0.00010 -0.00012 2.02987 A2 2.12632 0.00002 0.00001 0.00009 0.00011 2.12643 A3 2.12687 0.00000 0.00001 0.00001 0.00002 2.12688 A4 2.08917 0.00001 -0.00002 0.00011 0.00009 2.08926 A5 2.01298 -0.00004 -0.00002 -0.00026 -0.00028 2.01269 A6 1.90750 0.00000 0.00002 -0.00002 0.00000 1.90750 A7 1.91960 -0.00001 0.00009 -0.00018 -0.00009 1.91950 A8 1.95561 0.00000 -0.00003 -0.00007 -0.00010 1.95551 A9 1.87539 0.00001 -0.00001 0.00021 0.00020 1.87559 A10 1.89177 0.00000 -0.00007 0.00010 0.00003 1.89180 A11 1.91202 0.00000 0.00000 -0.00003 -0.00003 1.91200 A12 1.91212 -0.00001 -0.00002 -0.00010 -0.00012 1.91200 A13 1.89187 -0.00001 -0.00003 -0.00008 -0.00011 1.89176 A14 1.95561 -0.00001 -0.00004 -0.00003 -0.00007 1.95554 A15 1.87546 0.00000 -0.00001 0.00012 0.00012 1.87558 A16 1.91937 0.00002 0.00006 0.00011 0.00017 1.91955 A17 1.90746 0.00001 0.00003 -0.00001 0.00002 1.90748 A18 2.01270 0.00000 0.00002 -0.00006 -0.00003 2.01267 A19 2.08923 0.00001 0.00003 0.00000 0.00003 2.08927 A20 2.12640 0.00001 0.00001 0.00006 0.00007 2.12647 A21 2.12689 0.00000 0.00000 0.00000 0.00000 2.12689 A22 2.02989 -0.00001 -0.00001 -0.00005 -0.00007 2.02983 A23 4.10215 -0.00003 -0.00004 -0.00016 -0.00019 4.10195 A24 4.10194 0.00001 0.00005 -0.00005 0.00000 4.10193 A25 3.14104 0.00003 -0.00013 -0.00013 -0.00026 3.14078 A26 3.14244 0.00000 0.00015 -0.00026 -0.00011 3.14233 D1 -0.00181 -0.00001 -0.00044 0.00026 -0.00018 -0.00199 D2 3.13544 0.00005 0.00076 0.00059 0.00135 3.13680 D3 1.29976 -0.00001 -0.00087 0.00089 0.00002 1.29978 D4 -3.11776 0.00000 -0.00083 0.00106 0.00023 -3.11753 D5 -1.19901 0.00000 -0.00074 0.00098 0.00023 -1.19878 D6 -1.84329 0.00002 0.00070 0.00106 0.00176 -1.84153 D7 0.02238 0.00003 0.00074 0.00123 0.00197 0.02435 D8 1.94113 0.00003 0.00082 0.00115 0.00197 1.94310 D9 1.11591 -0.00001 0.00004 0.00062 0.00065 1.11657 D10 -3.11238 -0.00001 0.00009 0.00076 0.00084 -3.11154 D11 -0.98125 -0.00001 0.00013 0.00055 0.00068 -0.98057 D12 1.01573 0.00001 -0.00090 0.00044 -0.00046 1.01526 D13 3.05735 0.00000 -0.00094 0.00049 -0.00045 3.05690 D14 -1.11951 0.00000 -0.00095 0.00040 -0.00055 -1.12005 D15 -1.09058 0.00001 -0.00087 0.00045 -0.00042 -1.09100 D16 0.95104 0.00000 -0.00090 0.00049 -0.00041 0.95063 D17 3.05737 0.00000 -0.00091 0.00040 -0.00051 3.05686 D18 -3.13201 0.00000 -0.00082 0.00015 -0.00067 -3.13268 D19 -1.09038 -0.00001 -0.00085 0.00019 -0.00066 -1.09104 D20 1.01594 -0.00001 -0.00086 0.00011 -0.00075 1.01519 D21 -0.97905 0.00000 -0.00128 0.00130 0.00002 -0.97903 D22 -3.11015 0.00001 -0.00127 0.00138 0.00011 -3.11004 D23 1.11821 -0.00001 -0.00132 0.00117 -0.00015 1.11806 D24 -1.19701 0.00000 -0.00134 0.00124 -0.00010 -1.19711 D25 1.94455 0.00000 -0.00131 0.00127 -0.00004 1.94451 D26 -3.11595 0.00001 -0.00126 0.00122 -0.00005 -3.11600 D27 0.02561 0.00001 -0.00123 0.00124 0.00001 0.02562 D28 1.30159 -0.00001 -0.00130 0.00102 -0.00028 1.30132 D29 -1.84003 -0.00001 -0.00127 0.00105 -0.00022 -1.84025 D30 -0.00182 0.00000 0.00004 -0.00019 -0.00014 -0.00197 D31 3.13673 0.00000 -0.00005 -0.00005 -0.00009 3.13664 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003044 0.001800 NO RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-1.322899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893986 4.215707 2.774274 2 1 0 1.670076 4.940150 2.616777 3 1 0 -0.115627 4.578622 2.713439 4 6 0 1.164066 2.952682 3.024864 5 1 0 2.188863 2.625661 3.073727 6 6 0 0.132185 1.878148 3.260349 7 1 0 0.230109 1.502555 4.275641 8 1 0 -0.865073 2.293881 3.161758 9 6 0 0.297394 0.687741 2.280185 10 1 0 1.291598 0.266300 2.385193 11 1 0 -0.415330 -0.085143 2.556158 12 6 0 0.059481 1.096502 0.847951 13 1 0 -0.894818 1.555492 0.652526 14 6 0 0.916625 0.930015 -0.136189 15 1 0 0.693375 1.238383 -1.139688 16 1 0 1.879921 0.480316 0.020554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074582 1.824495 0.000000 4 C 1.315663 2.091079 2.092434 0.000000 5 H 2.072348 2.415534 3.042127 1.076820 0.000000 6 C 2.506150 3.486424 2.766420 1.508262 2.196253 7 H 3.171124 4.079509 3.467304 2.130630 2.557866 8 H 2.633979 3.704960 2.445956 2.137794 3.073167 9 C 3.612006 4.481131 3.936655 2.536854 2.821861 10 H 3.988395 4.694865 4.547983 2.764434 2.616438 11 H 4.501021 5.441154 4.676030 3.455800 3.794490 12 C 3.759861 4.527294 3.954221 3.066669 3.438993 13 H 3.844265 4.678983 3.740831 3.437896 4.064058 14 C 4.389428 4.922164 4.743233 3.760940 3.846735 15 H 4.921768 5.363586 5.163165 4.528119 4.681228 16 H 4.744279 5.164739 5.294332 3.956125 3.744305 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084932 1.751100 0.000000 9 C 1.550834 2.156454 2.169835 0.000000 10 H 2.169837 2.495772 3.060289 1.084934 0.000000 11 H 2.156425 2.427755 2.495751 1.086962 1.751098 12 C 2.536912 3.455871 2.764456 1.508304 2.137864 13 H 2.821274 3.794103 2.615789 2.196277 3.073201 14 C 3.612586 4.501483 3.988864 2.506194 2.634102 15 H 4.481581 5.441524 4.695240 3.486479 3.705078 16 H 3.937612 4.676817 4.548755 2.766469 2.446108 11 12 13 14 15 11 H 0.000000 12 C 2.130657 0.000000 13 H 2.558399 1.076824 0.000000 14 C 3.170707 1.315654 2.072346 0.000000 15 H 4.079244 2.091092 2.415564 1.073285 0.000000 16 H 3.466585 2.092433 3.042133 1.074587 1.824477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185958 -0.986514 0.191302 2 1 0 -2.664500 -1.810993 -0.301822 3 1 0 -2.330360 -0.918424 1.253959 4 6 0 -1.460228 -0.109658 -0.468553 5 1 0 -1.334900 -0.213739 -1.532978 6 6 0 -0.760893 1.074630 0.150514 7 1 0 -1.188799 1.991843 -0.245834 8 1 0 -0.918839 1.078926 1.223879 9 6 0 0.760519 1.074621 -0.150138 10 1 0 0.918466 1.079441 -1.223503 11 1 0 1.188479 1.991623 0.246654 12 6 0 1.459796 -0.110021 0.468420 13 1 0 1.333234 -0.215379 1.532577 14 6 0 2.186741 -0.985763 -0.191561 15 1 0 2.665084 -1.810600 0.301158 16 1 0 2.332272 -0.916472 -1.253991 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7437540 2.1869049 1.7840413 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 218.7396460461 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) = -231.691667008 A.U. after 8 cycles Convg = 0.3433D-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 0.000013020 -0.000010827 0.000018092 2 1 -0.000005195 0.000003060 -0.000010013 3 1 -0.000002981 0.000004725 -0.000004477 4 6 0.000010151 0.000021583 0.000009265 5 1 0.000005226 -0.000002889 -0.000008492 6 6 -0.000008078 -0.000007026 -0.000012190 7 1 -0.000004182 -0.000002535 -0.000002381 8 1 -0.000011727 -0.000003195 0.000001465 9 6 -0.000000471 0.000000708 0.000005087 10 1 0.000004519 -0.000006135 0.000001040 11 1 0.000002525 -0.000000041 0.000001431 12 6 -0.000003121 0.000003112 0.000003874 13 1 -0.000002333 0.000000285 -0.000001486 14 6 -0.000001506 -0.000000716 0.000000522 15 1 0.000001949 -0.000000246 -0.000000117 16 1 0.000002204 0.000000136 -0.000001619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021583 RMS 0.000006705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023744 RMS 0.000004106 Search for a local minimum. Step number 18 out of a maximum of 82 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 9 8 10 7 11 12 13 14 15 16 17 18 DE= -1.30D-07 DEPred=-1.32D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 4.22D-03 DXMaxT set to 4.46D-01 ITU= 0 0 1 1 -1 1 1 0 0 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00133 0.00287 0.00321 0.00607 0.01131 Eigenvalues --- 0.02117 0.02218 0.03119 0.03454 0.04606 Eigenvalues --- 0.04826 0.08355 0.08748 0.09570 0.11773 Eigenvalues --- 0.13073 0.14091 0.15242 0.15374 0.15950 Eigenvalues --- 0.16013 0.16070 0.16163 0.17280 0.18492 Eigenvalues --- 0.21627 0.23993 0.26780 0.30011 0.32260 Eigenvalues --- 0.34548 0.35170 0.35262 0.35619 0.36713 Eigenvalues --- 0.36762 0.36852 0.36893 0.37432 0.38003 Eigenvalues --- 0.62760 0.64104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.13706420D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95718 0.03080 -0.00724 0.01695 0.00230 Iteration 1 RMS(Cart)= 0.00029245 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03067 0.00000 0.00000 0.00001 0.00002 2.03068 R3 2.48624 0.00000 0.00000 0.00000 -0.00001 2.48624 R4 2.03489 0.00001 0.00000 0.00002 0.00002 2.03491 R5 2.85020 0.00002 0.00000 0.00008 0.00008 2.85028 R6 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R7 2.05022 0.00001 0.00000 0.00003 0.00003 2.05026 R8 2.93065 0.00000 0.00001 -0.00002 -0.00001 2.93064 R9 2.05023 0.00001 0.00000 0.00003 0.00003 2.05025 R10 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R11 2.85028 0.00000 -0.00001 0.00002 0.00001 2.85029 R12 2.03490 0.00000 0.00000 0.00001 0.00001 2.03491 R13 2.48623 0.00000 0.00000 0.00001 0.00001 2.48624 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.02987 -0.00001 0.00000 -0.00005 -0.00006 2.02981 A2 2.12643 0.00001 0.00000 0.00005 0.00005 2.12648 A3 2.12688 0.00000 0.00000 0.00000 0.00001 2.12689 A4 2.08926 0.00000 -0.00001 0.00000 -0.00001 2.08925 A5 2.01269 0.00000 -0.00001 -0.00001 -0.00002 2.01267 A6 1.90750 0.00000 -0.00001 0.00001 0.00000 1.90750 A7 1.91950 0.00000 0.00001 0.00006 0.00007 1.91957 A8 1.95551 0.00000 -0.00001 0.00001 0.00001 1.95552 A9 1.87559 0.00000 0.00001 -0.00004 -0.00003 1.87556 A10 1.89180 0.00000 -0.00001 -0.00006 -0.00006 1.89173 A11 1.91200 0.00000 0.00000 0.00001 0.00002 1.91201 A12 1.91200 0.00000 0.00000 0.00002 0.00002 1.91201 A13 1.89176 0.00000 0.00000 -0.00001 -0.00001 1.89175 A14 1.95554 0.00000 -0.00002 0.00000 -0.00001 1.95553 A15 1.87558 0.00000 0.00001 -0.00003 -0.00002 1.87556 A16 1.91955 0.00000 0.00001 0.00000 0.00002 1.91956 A17 1.90748 0.00000 0.00000 0.00001 0.00001 1.90749 A18 2.01267 0.00000 0.00001 0.00000 0.00001 2.01268 A19 2.08927 0.00000 0.00001 -0.00002 0.00000 2.08926 A20 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A21 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A22 2.02983 0.00000 0.00000 -0.00002 -0.00002 2.02980 A23 4.10195 0.00000 -0.00002 -0.00001 -0.00003 4.10192 A24 4.10193 0.00000 0.00002 -0.00002 0.00001 4.10194 A25 3.14078 0.00000 0.00002 0.00005 0.00007 3.14085 A26 3.14233 0.00000 0.00004 -0.00007 -0.00003 3.14230 D1 -0.00199 0.00000 0.00005 -0.00001 0.00004 -0.00195 D2 3.13680 0.00000 -0.00005 -0.00003 -0.00009 3.13671 D3 1.29978 0.00000 0.00006 0.00061 0.00067 1.30045 D4 -3.11753 0.00000 0.00007 0.00060 0.00067 -3.11686 D5 -1.19878 0.00001 0.00009 0.00070 0.00079 -1.19799 D6 -1.84153 0.00000 -0.00009 0.00055 0.00045 -1.84107 D7 0.02435 0.00000 -0.00007 0.00053 0.00046 0.02481 D8 1.94310 0.00000 -0.00006 0.00064 0.00058 1.94367 D9 1.11657 0.00000 -0.00004 0.00060 0.00056 1.11713 D10 -3.11154 0.00000 -0.00003 0.00060 0.00057 -3.11097 D11 -0.98057 0.00001 -0.00002 0.00066 0.00064 -0.97993 D12 1.01526 0.00000 -0.00019 0.00009 -0.00011 1.01516 D13 3.05690 0.00000 -0.00019 0.00006 -0.00013 3.05677 D14 -1.12005 0.00000 -0.00020 0.00007 -0.00013 -1.12019 D15 -1.09100 0.00000 -0.00018 0.00011 -0.00007 -1.09107 D16 0.95063 0.00000 -0.00017 0.00008 -0.00009 0.95054 D17 3.05686 0.00000 -0.00018 0.00009 -0.00010 3.05677 D18 -3.13268 0.00000 -0.00018 0.00018 0.00000 -3.13268 D19 -1.09104 0.00000 -0.00018 0.00015 -0.00003 -1.09107 D20 1.01519 0.00000 -0.00019 0.00016 -0.00003 1.01516 D21 -0.97903 0.00000 -0.00023 0.00003 -0.00020 -0.97922 D22 -3.11004 0.00000 -0.00023 0.00000 -0.00022 -3.11026 D23 1.11806 0.00000 -0.00024 0.00003 -0.00021 1.11786 D24 -1.19711 0.00000 -0.00025 0.00012 -0.00013 -1.19724 D25 1.94451 0.00000 -0.00024 0.00002 -0.00021 1.94430 D26 -3.11600 0.00000 -0.00023 0.00009 -0.00015 -3.11615 D27 0.02562 0.00000 -0.00022 -0.00001 -0.00023 0.02539 D28 1.30132 0.00000 -0.00025 0.00011 -0.00013 1.30118 D29 -1.84025 0.00000 -0.00024 0.00002 -0.00021 -1.84046 D30 -0.00197 0.00000 0.00001 0.00001 0.00002 -0.00195 D31 3.13664 0.00000 -0.00001 0.00000 -0.00002 3.13662 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001267 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-9.447366D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3027 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8356 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8614 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7058 -DE/DX = 0.0 ! ! A5 A(5,4,6) 115.3189 -DE/DX = 0.0 ! ! A6 A(4,6,7) 109.2918 -DE/DX = 0.0 ! ! A7 A(4,6,8) 109.9794 -DE/DX = 0.0 ! ! A8 A(4,6,9) 112.0427 -DE/DX = 0.0 ! ! A9 A(7,6,8) 107.4636 -DE/DX = 0.0 ! ! A10 A(7,6,9) 108.3921 -DE/DX = 0.0 ! ! A11 A(8,6,9) 109.5493 -DE/DX = 0.0 ! ! A12 A(6,9,10) 109.5493 -DE/DX = 0.0 ! ! A13 A(6,9,11) 108.3896 -DE/DX = 0.0 ! ! A14 A(6,9,12) 112.0442 -DE/DX = 0.0 ! ! A15 A(10,9,11) 107.4629 -DE/DX = 0.0 ! ! A16 A(10,9,12) 109.9819 -DE/DX = 0.0 ! ! A17 A(11,9,12) 109.2907 -DE/DX = 0.0 ! ! A18 A(9,12,13) 115.3174 -DE/DX = 0.0 ! ! A19 A(13,12,14) 119.7061 -DE/DX = 0.0 ! ! A20 A(12,14,15) 121.8377 -DE/DX = 0.0 ! ! A21 A(12,14,16) 121.8617 -DE/DX = 0.0 ! ! A22 A(15,14,16) 116.3005 -DE/DX = 0.0 ! ! A23 L(1,4,6,5,-1) 235.0247 -DE/DX = 0.0 ! ! A24 L(9,12,14,13,-1) 235.0235 -DE/DX = 0.0 ! ! A25 L(1,4,6,5,-2) 179.9536 -DE/DX = 0.0 ! ! A26 L(9,12,14,13,-2) 180.0423 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1142 -DE/DX = 0.0 ! ! D2 D(3,1,4,5) 179.7252 -DE/DX = 0.0 ! ! D3 D(2,1,6,7) 74.4719 -DE/DX = 0.0 ! ! D4 D(2,1,6,8) -178.6212 -DE/DX = 0.0 ! ! D5 D(2,1,6,9) -68.685 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) -105.5118 -DE/DX = 0.0 ! ! D7 D(3,1,6,8) 1.3951 -DE/DX = 0.0 ! ! D8 D(3,1,6,9) 111.3313 -DE/DX = 0.0 ! ! D9 D(5,4,6,7) 63.9746 -DE/DX = 0.0 ! ! D10 D(5,4,6,8) -178.278 -DE/DX = 0.0 ! ! D11 D(5,4,6,9) -56.1828 -DE/DX = 0.0 ! ! D12 D(4,6,9,10) 58.1704 -DE/DX = 0.0 ! ! D13 D(4,6,9,11) 175.1474 -DE/DX = 0.0 ! ! D14 D(4,6,9,12) -64.1743 -DE/DX = 0.0 ! ! D15 D(7,6,9,10) -62.5099 -DE/DX = 0.0 ! ! D16 D(7,6,9,11) 54.4671 -DE/DX = 0.0 ! ! D17 D(7,6,9,12) 175.1454 -DE/DX = 0.0 ! ! D18 D(8,6,9,10) -179.4891 -DE/DX = 0.0 ! ! D19 D(8,6,9,11) -62.5121 -DE/DX = 0.0 ! ! D20 D(8,6,9,12) 58.1662 -DE/DX = 0.0 ! ! D21 D(6,9,12,13) -56.0942 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.1923 -DE/DX = 0.0 ! ! D23 D(11,9,12,13) 64.0604 -DE/DX = 0.0 ! ! D24 D(6,9,14,15) -68.5893 -DE/DX = 0.0 ! ! D25 D(6,9,14,16) 111.4123 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -178.5337 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) 1.468 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 74.56 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -105.4384 -DE/DX = 0.0 ! ! D30 D(13,12,14,15) -0.1127 -DE/DX = 0.0 ! ! D31 D(13,12,14,16) 179.716 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893986 4.215707 2.774274 2 1 0 1.670076 4.940150 2.616777 3 1 0 -0.115627 4.578622 2.713439 4 6 0 1.164066 2.952682 3.024864 5 1 0 2.188863 2.625661 3.073727 6 6 0 0.132185 1.878148 3.260349 7 1 0 0.230109 1.502555 4.275641 8 1 0 -0.865073 2.293881 3.161758 9 6 0 0.297394 0.687741 2.280185 10 1 0 1.291598 0.266300 2.385193 11 1 0 -0.415330 -0.085143 2.556158 12 6 0 0.059481 1.096502 0.847951 13 1 0 -0.894818 1.555492 0.652526 14 6 0 0.916625 0.930015 -0.136189 15 1 0 0.693375 1.238383 -1.139688 16 1 0 1.879921 0.480316 0.020554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074582 1.824495 0.000000 4 C 1.315663 2.091079 2.092434 0.000000 5 H 2.072348 2.415534 3.042127 1.076820 0.000000 6 C 2.506150 3.486424 2.766420 1.508262 2.196253 7 H 3.171124 4.079509 3.467304 2.130630 2.557866 8 H 2.633979 3.704960 2.445956 2.137794 3.073167 9 C 3.612006 4.481131 3.936655 2.536854 2.821861 10 H 3.988395 4.694865 4.547983 2.764434 2.616438 11 H 4.501021 5.441154 4.676030 3.455800 3.794490 12 C 3.759861 4.527294 3.954221 3.066669 3.438993 13 H 3.844265 4.678983 3.740831 3.437896 4.064058 14 C 4.389428 4.922164 4.743233 3.760940 3.846735 15 H 4.921768 5.363586 5.163165 4.528119 4.681228 16 H 4.744279 5.164739 5.294332 3.956125 3.744305 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084932 1.751100 0.000000 9 C 1.550834 2.156454 2.169835 0.000000 10 H 2.169837 2.495772 3.060289 1.084934 0.000000 11 H 2.156425 2.427755 2.495751 1.086962 1.751098 12 C 2.536912 3.455871 2.764456 1.508304 2.137864 13 H 2.821274 3.794103 2.615789 2.196277 3.073201 14 C 3.612586 4.501483 3.988864 2.506194 2.634102 15 H 4.481581 5.441524 4.695240 3.486479 3.705078 16 H 3.937612 4.676817 4.548755 2.766469 2.446108 11 12 13 14 15 11 H 0.000000 12 C 2.130657 0.000000 13 H 2.558399 1.076824 0.000000 14 C 3.170707 1.315654 2.072346 0.000000 15 H 4.079244 2.091092 2.415564 1.073285 0.000000 16 H 3.466585 2.092433 3.042133 1.074587 1.824477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185958 -0.986514 0.191302 2 1 0 -2.664500 -1.810993 -0.301822 3 1 0 -2.330360 -0.918424 1.253959 4 6 0 -1.460228 -0.109658 -0.468553 5 1 0 -1.334900 -0.213739 -1.532978 6 6 0 -0.760893 1.074630 0.150514 7 1 0 -1.188799 1.991843 -0.245834 8 1 0 -0.918839 1.078926 1.223879 9 6 0 0.760519 1.074621 -0.150138 10 1 0 0.918466 1.079441 -1.223503 11 1 0 1.188479 1.991623 0.246654 12 6 0 1.459796 -0.110021 0.468420 13 1 0 1.333234 -0.215379 1.532577 14 6 0 2.186741 -0.985763 -0.191561 15 1 0 2.665084 -1.810600 0.301158 16 1 0 2.332272 -0.916472 -1.253991 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7437540 2.1869049 1.7840413 ********************************************************************** 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 -- -11.16996 -11.16967 -11.16879 -11.16860 -11.15427 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04819 -0.97731 -0.86487 Alpha occ. eigenvalues -- -0.75867 -0.75497 -0.64667 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59896 -0.55354 -0.52381 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19006 0.19673 0.28445 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33118 0.35712 0.36481 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38904 0.44017 0.50064 0.52806 Alpha virt. eigenvalues -- 0.59282 0.61877 0.84680 0.90492 0.93239 Alpha virt. eigenvalues -- 0.94762 0.94781 1.01702 1.02385 1.05187 Alpha virt. eigenvalues -- 1.08799 1.09196 1.12178 1.12277 1.14996 Alpha virt. eigenvalues -- 1.19763 1.23004 1.27928 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40427 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48705 1.62138 1.62822 1.65840 Alpha virt. eigenvalues -- 1.72962 1.76965 1.97844 2.18689 2.25566 Alpha virt. eigenvalues -- 2.49053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187652 0.396374 0.399980 0.548997 -0.040205 -0.078357 2 H 0.396374 0.467186 -0.021814 -0.051150 -0.002165 0.002631 3 H 0.399980 -0.021814 0.471994 -0.055069 0.002328 -0.001964 4 C 0.548997 -0.051150 -0.055069 5.266788 0.398153 0.267081 5 H -0.040205 -0.002165 0.002328 0.398153 0.461027 -0.041262 6 C -0.078357 0.002631 -0.001964 0.267081 -0.041262 5.458637 7 H 0.000538 -0.000064 0.000079 -0.048815 -0.000158 0.387712 8 H 0.001954 0.000056 0.002359 -0.050540 0.002268 0.391226 9 C 0.000845 -0.000071 0.000001 -0.090315 -0.000400 0.248411 10 H 0.000081 0.000001 0.000004 -0.001257 0.001944 -0.041199 11 H -0.000049 0.000001 0.000000 0.003923 -0.000024 -0.045023 12 C 0.000699 0.000006 0.000027 0.001759 0.000185 -0.090280 13 H 0.000060 0.000001 0.000028 0.000186 0.000019 -0.000405 14 C -0.000064 0.000004 0.000000 0.000694 0.000059 0.000849 15 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 16 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 7 8 9 10 11 12 1 C 0.000538 0.001954 0.000845 0.000081 -0.000049 0.000699 2 H -0.000064 0.000056 -0.000071 0.000001 0.000001 0.000006 3 H 0.000079 0.002359 0.000001 0.000004 0.000000 0.000027 4 C -0.048815 -0.050540 -0.090315 -0.001257 0.003923 0.001759 5 H -0.000158 0.002268 -0.000400 0.001944 -0.000024 0.000185 6 C 0.387712 0.391226 0.248411 -0.041199 -0.045023 -0.090280 7 H 0.503806 -0.023221 -0.045021 -0.001293 -0.001409 0.003921 8 H -0.023221 0.501015 -0.041203 0.002908 -0.001294 -0.001258 9 C -0.045021 -0.041203 5.458652 0.391217 0.387693 0.267082 10 H -0.001293 0.002908 0.391217 0.501007 -0.023222 -0.050529 11 H -0.001409 -0.001294 0.387693 -0.023222 0.503824 -0.048821 12 C 0.003921 -0.001258 0.267082 -0.050529 -0.048821 5.266713 13 H -0.000024 0.001946 -0.041267 0.002268 -0.000153 0.398152 14 C -0.000049 0.000080 -0.078342 0.001954 0.000532 0.549019 15 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051148 16 H 0.000000 0.000004 -0.001964 0.002358 0.000080 -0.055069 13 14 15 16 1 C 0.000060 -0.000064 0.000004 0.000000 2 H 0.000001 0.000004 0.000000 0.000000 3 H 0.000028 0.000000 0.000000 0.000000 4 C 0.000186 0.000694 0.000006 0.000027 5 H 0.000019 0.000059 0.000001 0.000028 6 C -0.000405 0.000849 -0.000071 0.000001 7 H -0.000024 -0.000049 0.000001 0.000000 8 H 0.001946 0.000080 0.000001 0.000004 9 C -0.041267 -0.078342 0.002631 -0.001964 10 H 0.002268 0.001954 0.000056 0.002358 11 H -0.000153 0.000532 -0.000064 0.000080 12 C 0.398152 0.549019 -0.051148 -0.055069 13 H 0.461034 -0.040205 -0.002165 0.002328 14 C -0.040205 5.187647 0.396374 0.399979 15 H -0.002165 0.396374 0.467189 -0.021817 16 H 0.002328 0.399979 -0.021817 0.471998 Mulliken atomic charges: 1 1 C -0.418509 2 H 0.209004 3 H 0.202047 4 C -0.190468 5 H 0.218204 6 C -0.457988 7 H 0.223996 8 H 0.213698 9 C -0.457949 10 H 0.213700 11 H 0.224007 12 C -0.190458 13 H 0.218198 14 C -0.418530 15 H 0.209002 16 H 0.202046 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007458 4 C 0.027736 6 C -0.020294 9 C -0.020242 12 C 0.027740 14 C -0.007482 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.7782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.3805 Z= -0.0001 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7347 YY= -38.3907 ZZ= -36.3670 XY= -0.0001 XZ= -0.6167 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9039 YY= 0.4401 ZZ= 2.4638 XY= -0.0001 XZ= -0.6167 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0089 YYY= 1.2389 ZZZ= -0.0015 XYY= -0.0027 XXY= -8.2161 XXZ= -0.0140 XZZ= -0.0037 YZZ= -0.8676 YYZ= 0.0032 XYZ= -0.3075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.0771 YYYY= -250.3340 ZZZZ= -92.9492 XXXY= -0.0120 XXXZ= -8.4188 YYYX= 0.0019 YYYZ= -0.0035 ZZZX= -3.2430 ZZZY= -0.0099 XXYY= -136.6533 XXZZ= -121.0055 YYZZ= -59.6769 XXYZ= 0.0001 YYXZ= 3.8693 ZZXY= 0.0036 N-N= 2.187396460461D+02 E-N=-9.757304850285D+02 KE= 2.312794008184D+02 1|1|UNPC-CHWS-270|FOpt|RHF|3-21G|C6H10|RG2010|05-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Conformer8_321G||0,1|C,0.8939859069,4.2157066 614,2.7742737678|H,1.6700764544,4.9401501668,2.616776676|H,-0.11562697 93,4.5786219856,2.7134386891|C,1.1640655294,2.9526823537,3.0248637664| H,2.1888632212,2.6256611436,3.0737271016|C,0.1321852114,1.8781483751,3 .2603493132|H,0.2301089349,1.5025553265,4.275640511|H,-0.8650728204,2. 2938806705,3.1617584444|C,0.297393747,0.6877409723,2.2801846873|H,1.29 15982838,0.2662999049,2.3851929765|H,-0.4153299174,-0.0851426132,2.556 1584537|C,0.0594807635,1.0965019986,0.8479514451|H,-0.8948181809,1.555 4915884,0.6525262017|C,0.9166245652,0.9300149431,-0.1361894319|H,0.693 3754016,1.2383830014,-1.1396881536|H,1.8799212987,0.4803163414,0.02055 36718||Version=EM64W-G09RevC.01|State=1-A|HF=-231.691667|RMSD=3.433e-0 09|RMSF=6.705e-006|Dipole=-0.0501143,-0.0936621,0.1055036|Quadrupole=1 .5716059,-0.6755182,-0.8960877,-0.842748,-0.1545467,-1.2935505|PG=C01 [X(C6H10)]||@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 09:45:08 2013.