Entering Link 1 = C:\G09W\l1.exe PID= 1476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 18-Mar-2010 ****************************************** %chk=C:\Documents and Settings\pb307\Desktop\Comp Labs\Module 3\Cope\Transition state\chair ts opt redundant part 1.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.67792 0.54803 0.00621 H -1.74724 -0.52371 0.00585 H -2.59544 1.10283 0.00216 C -0.44538 1.18748 0.01172 C 0.77749 0.52973 0.01712 H -0.43736 2.26309 0.0118 H 1.70318 1.0708 0.02126 H 0.83083 -0.54292 0.01731 C 0.8164 0.53481 -2.21148 H 0.88559 1.60654 -2.20435 H 1.73396 -0.0198 -2.22425 C -0.41601 -0.10486 -2.20438 C -1.63892 0.55263 -2.18796 H -0.42389 -1.18045 -2.21212 H -2.56451 0.0114 -2.18307 H -1.69239 1.62525 -2.17965 The following ModRedundant input section has been read: B 1 13 2.2000 F B 5 9 2.2000 F Iteration 1 RMS(Cart)= 0.00203093 RMS(Int)= 0.00568650 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00568649 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00568649 Iteration 1 RMS(Cart)= 0.00142429 RMS(Int)= 0.00397452 Iteration 2 RMS(Cart)= 0.00099846 RMS(Int)= 0.00437166 Iteration 3 RMS(Cart)= 0.00069948 RMS(Int)= 0.00503748 Iteration 4 RMS(Cart)= 0.00048981 RMS(Int)= 0.00562862 Iteration 5 RMS(Cart)= 0.00034289 RMS(Int)= 0.00608493 Iteration 6 RMS(Cart)= 0.00024001 RMS(Int)= 0.00642013 Iteration 7 RMS(Cart)= 0.00016798 RMS(Int)= 0.00666101 Iteration 8 RMS(Cart)= 0.00011757 RMS(Int)= 0.00683215 Iteration 9 RMS(Cart)= 0.00008229 RMS(Int)= 0.00695298 Iteration 10 RMS(Cart)= 0.00005761 RMS(Int)= 0.00703796 Iteration 11 RMS(Cart)= 0.00004033 RMS(Int)= 0.00709759 Iteration 12 RMS(Cart)= 0.00002823 RMS(Int)= 0.00713937 Iteration 13 RMS(Cart)= 0.00001977 RMS(Int)= 0.00716860 Iteration 14 RMS(Cart)= 0.00001385 RMS(Int)= 0.00718905 Iteration 15 RMS(Cart)= 0.00000970 RMS(Int)= 0.00720335 Iteration 16 RMS(Cart)= 0.00000679 RMS(Int)= 0.00721334 Iteration 17 RMS(Cart)= 0.00000476 RMS(Int)= 0.00722032 Iteration 18 RMS(Cart)= 0.00000333 RMS(Int)= 0.00722520 Iteration 19 RMS(Cart)= 0.00000234 RMS(Int)= 0.00722861 Iteration 20 RMS(Cart)= 0.00000164 RMS(Int)= 0.00723099 Iteration 21 RMS(Cart)= 0.00000115 RMS(Int)= 0.00723266 Iteration 22 RMS(Cart)= 0.00000081 RMS(Int)= 0.00723382 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3897 estimate D2E/DX2 ! ! R4 R(1,12) 2.6285 estimate D2E/DX2 ! ! R5 R(1,13) 2.2 Frozen ! ! R6 R(1,15) 2.4271 estimate D2E/DX2 ! ! R7 R(1,16) 2.4387 estimate D2E/DX2 ! ! R8 R(2,12) 2.6119 estimate D2E/DX2 ! ! R9 R(2,13) 2.4478 estimate D2E/DX2 ! ! R10 R(3,13) 2.4573 estimate D2E/DX2 ! ! R11 R(4,5) 1.3945 estimate D2E/DX2 ! ! R12 R(4,6) 1.0756 estimate D2E/DX2 ! ! R13 R(4,9) 2.6271 estimate D2E/DX2 ! ! R14 R(4,10) 2.619 estimate D2E/DX2 ! ! R15 R(4,12) 2.5629 estimate D2E/DX2 ! ! R16 R(4,13) 2.5827 estimate D2E/DX2 ! ! R17 R(4,16) 2.557 estimate D2E/DX2 ! ! R18 R(5,7) 1.0777 estimate D2E/DX2 ! ! R19 R(5,8) 1.0795 estimate D2E/DX2 ! ! R20 R(5,9) 2.2 Frozen ! ! R21 R(5,10) 2.4584 estimate D2E/DX2 ! ! R22 R(5,11) 2.4853 estimate D2E/DX2 ! ! R23 R(5,12) 2.5893 estimate D2E/DX2 ! ! R24 R(7,9) 2.4488 estimate D2E/DX2 ! ! R25 R(8,9) 2.4631 estimate D2E/DX2 ! ! R26 R(8,12) 2.5853 estimate D2E/DX2 ! ! R27 R(9,10) 1.0795 estimate D2E/DX2 ! ! R28 R(9,11) 1.0781 estimate D2E/DX2 ! ! R29 R(9,12) 1.394 estimate D2E/DX2 ! ! R30 R(12,13) 1.3896 estimate D2E/DX2 ! ! R31 R(12,14) 1.0756 estimate D2E/DX2 ! ! R32 R(13,15) 1.0701 estimate D2E/DX2 ! ! R33 R(13,16) 1.0736 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.3912 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.2661 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.3415 estimate D2E/DX2 ! ! A4 A(1,4,5) 124.3267 estimate D2E/DX2 ! ! A5 A(1,4,6) 117.8367 estimate D2E/DX2 ! ! A6 A(5,4,6) 117.8364 estimate D2E/DX2 ! ! A7 A(4,5,7) 121.4126 estimate D2E/DX2 ! ! A8 A(4,5,8) 121.0701 estimate D2E/DX2 ! ! A9 A(7,5,8) 117.4849 estimate D2E/DX2 ! ! A10 A(10,9,11) 117.4415 estimate D2E/DX2 ! ! A11 A(10,9,12) 121.1212 estimate D2E/DX2 ! ! A12 A(11,9,12) 121.4051 estimate D2E/DX2 ! ! A13 A(9,12,13) 124.3002 estimate D2E/DX2 ! ! A14 A(9,12,14) 117.8496 estimate D2E/DX2 ! ! A15 A(13,12,14) 117.8499 estimate D2E/DX2 ! ! A16 A(12,13,15) 121.3573 estimate D2E/DX2 ! ! A17 A(12,13,16) 121.2606 estimate D2E/DX2 ! ! A18 A(15,13,16) 117.3809 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.1057 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9079 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.4919 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.3102 estimate D2E/DX2 ! ! D5 D(1,4,5,7) -179.0281 estimate D2E/DX2 ! ! D6 D(1,4,5,8) -1.1495 estimate D2E/DX2 ! ! D7 D(6,4,5,7) 1.1698 estimate D2E/DX2 ! ! D8 D(6,4,5,8) 179.0484 estimate D2E/DX2 ! ! D9 D(10,9,12,13) -1.1499 estimate D2E/DX2 ! ! D10 D(10,9,12,14) 179.0534 estimate D2E/DX2 ! ! D11 D(11,9,12,13) -179.0331 estimate D2E/DX2 ! ! D12 D(11,9,12,14) 1.1701 estimate D2E/DX2 ! ! D13 D(9,12,13,15) -179.4805 estimate D2E/DX2 ! ! D14 D(9,12,13,16) 0.1104 estimate D2E/DX2 ! ! D15 D(14,12,13,15) 0.3163 estimate D2E/DX2 ! ! D16 D(14,12,13,16) 179.9072 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680890 0.547843 0.008908 2 1 0 -1.751900 -0.523370 0.005082 3 1 0 -2.596313 1.101908 0.006035 4 6 0 -0.447932 1.188962 0.009238 5 6 0 0.781031 0.530023 0.002666 6 1 0 -0.441117 2.264581 0.011656 7 1 0 1.710651 1.074975 0.018843 8 1 0 0.835221 -0.548080 0.015348 9 6 0 0.819273 0.534512 -2.197005 10 1 0 0.889851 1.611673 -2.202339 11 1 0 1.741158 -0.023930 -2.221735 12 6 0 -0.418655 -0.106462 -2.201934 13 6 0 -1.641891 0.552791 -2.190741 14 1 0 -0.427567 -1.182022 -2.211904 15 1 0 -2.565637 0.012539 -2.186902 16 1 0 -1.696874 1.624891 -2.179052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073572 0.000000 3 H 1.070045 1.831547 0.000000 4 C 1.389683 2.152309 2.150147 0.000000 5 C 2.461993 2.743243 3.425422 1.394487 0.000000 6 H 2.117601 3.080726 2.448818 1.075643 2.121890 7 H 3.432276 3.813681 4.307067 2.161612 1.077696 8 H 2.744431 2.587259 3.807621 2.159591 1.079539 9 C 3.334223 3.546722 4.103846 2.627094 2.200008 10 H 3.553878 4.050922 4.158138 2.619049 2.458425 11 H 4.124695 4.172483 5.004411 3.352680 2.485290 12 C 2.628531 2.611949 3.328285 2.562862 2.589328 13 C 2.200000 2.447829 2.457290 2.582666 3.268349 14 H 3.081438 2.665091 3.852149 3.248916 3.048955 15 H 2.427120 2.398783 2.448804 3.269814 4.032640 16 H 2.438740 3.064066 2.420146 2.557050 3.478310 6 7 8 9 10 6 H 0.000000 7 H 2.458723 0.000000 8 H 3.088708 1.844099 0.000000 9 C 3.075696 2.448803 2.463080 0.000000 10 H 2.664496 2.428046 3.096070 1.079484 0.000000 11 H 3.871388 2.495739 2.469817 1.078119 1.843989 12 C 3.243814 3.295692 2.585260 1.394037 2.159670 13 C 3.036880 4.049010 3.494972 2.461240 2.744282 14 H 4.101644 3.826519 2.637644 2.121632 3.088756 15 H 3.797228 4.927548 4.090237 3.424935 3.807607 16 H 2.604866 4.091989 3.993582 2.742307 2.586864 11 12 13 14 15 11 H 0.000000 12 C 2.161480 0.000000 13 C 3.431996 1.389621 0.000000 14 H 2.458586 1.075643 2.117689 0.000000 15 H 4.307091 2.150330 1.070137 2.449275 0.000000 16 H 3.813201 2.152197 1.073573 3.080744 1.831527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515459 0.644889 0.259270 2 1 0 -1.500602 0.381576 1.299944 3 1 0 -2.428975 0.487697 -0.275310 4 6 0 -0.389450 1.161859 -0.370067 5 6 0 0.833564 1.382106 0.262642 6 1 0 -0.465398 1.405369 -1.415028 7 1 0 1.673189 1.800338 -0.267961 8 1 0 0.963392 1.170543 1.313256 9 6 0 1.515885 -0.643390 -0.258737 10 1 0 1.502854 -0.387373 -1.307341 11 1 0 2.443999 -0.510787 0.273580 12 6 0 0.386481 -1.166097 0.369404 13 6 0 -0.832459 -1.380256 -0.262553 14 1 0 0.462644 -1.417228 1.412544 15 1 0 -1.672725 -1.777114 0.268155 16 1 0 -0.969746 -1.147687 -1.301602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3842661 4.1323398 2.5003923 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3241571416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.571937313 A.U. after 13 cycles Convg = 0.3368D-08 -V/T = 2.0019 ********************************************************************** 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 -- -11.17451 -11.17204 -11.17131 -11.16881 -11.15462 Alpha occ. eigenvalues -- -11.15404 -1.09810 -1.02418 -0.95201 -0.87043 Alpha occ. eigenvalues -- -0.76118 -0.75604 -0.65222 -0.63664 -0.61448 Alpha occ. eigenvalues -- -0.58032 -0.54117 -0.51597 -0.50010 -0.49996 Alpha occ. eigenvalues -- -0.48690 -0.28696 -0.28114 Alpha virt. eigenvalues -- 0.13737 0.19055 0.26772 0.27471 0.28027 Alpha virt. eigenvalues -- 0.29440 0.33404 0.33611 0.36998 0.37247 Alpha virt. eigenvalues -- 0.38403 0.38673 0.42572 0.52741 0.55563 Alpha virt. eigenvalues -- 0.57312 0.61040 0.88888 0.90004 0.90781 Alpha virt. eigenvalues -- 0.94929 0.96025 1.00339 1.04661 1.04838 Alpha virt. eigenvalues -- 1.05927 1.08919 1.12824 1.14163 1.18292 Alpha virt. eigenvalues -- 1.22490 1.29004 1.30374 1.32350 1.34705 Alpha virt. eigenvalues -- 1.35428 1.37414 1.41597 1.42166 1.42656 Alpha virt. eigenvalues -- 1.48333 1.55562 1.60411 1.64355 1.72621 Alpha virt. eigenvalues -- 1.80010 1.83012 2.14649 2.18849 2.26128 Alpha virt. eigenvalues -- 2.74352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.350555 0.398309 0.391733 0.464373 -0.092775 -0.039093 2 H 0.398309 0.458447 -0.020814 -0.049728 0.001659 0.001837 3 H 0.391733 -0.020814 0.454031 -0.046580 0.002363 -0.001292 4 C 0.464373 -0.049728 -0.046580 5.350526 0.458548 0.404598 5 C -0.092775 0.001659 0.002363 0.458548 5.355614 -0.038176 6 H -0.039093 0.001837 -0.001292 0.404598 -0.038176 0.454332 7 H 0.002305 0.000005 -0.000044 -0.045589 0.391544 -0.001258 8 H 0.001771 0.001360 0.000009 -0.050156 0.398447 0.001803 9 C -0.013627 0.000391 0.000060 -0.055889 0.052660 0.000439 10 H 0.000386 0.000009 -0.000001 -0.003497 -0.012939 0.000612 11 H 0.000060 -0.000001 0.000000 0.000854 -0.005903 -0.000003 12 C -0.056287 -0.003394 0.000906 -0.110865 -0.062335 0.000915 13 C 0.040857 -0.012795 -0.005957 -0.063576 -0.017058 0.000415 14 H 0.000434 0.000623 -0.000003 0.000895 0.000453 0.000005 15 H -0.006475 -0.000632 -0.000847 0.000801 0.000102 -0.000002 16 H -0.013636 0.000894 -0.000493 -0.004388 0.000508 0.000636 7 8 9 10 11 12 1 C 0.002305 0.001771 -0.013627 0.000386 0.000060 -0.056287 2 H 0.000005 0.001360 0.000391 0.000009 -0.000001 -0.003394 3 H -0.000044 0.000009 0.000060 -0.000001 0.000000 0.000906 4 C -0.045589 -0.050156 -0.055889 -0.003497 0.000854 -0.110865 5 C 0.391544 0.398447 0.052660 -0.012939 -0.005903 -0.062335 6 H -0.001258 0.001803 0.000439 0.000612 -0.000003 0.000915 7 H 0.454781 -0.020261 -0.006741 -0.000570 -0.000726 0.000765 8 H -0.020261 0.461158 -0.012970 0.000819 -0.000423 -0.004018 9 C -0.006741 -0.012970 5.345996 0.397689 0.390870 0.456404 10 H -0.000570 0.000819 0.397689 0.459721 -0.020390 -0.049816 11 H -0.000726 -0.000423 0.390870 -0.020390 0.454208 -0.045554 12 C 0.000765 -0.004018 0.456404 -0.049816 -0.045554 5.348821 13 C 0.000105 0.000491 -0.093071 0.001820 0.002309 0.466310 14 H -0.000003 0.000584 -0.038493 0.001794 -0.001258 0.404696 15 H 0.000000 -0.000003 0.002370 0.000008 -0.000044 -0.046437 16 H -0.000003 0.000010 0.001648 0.001357 0.000007 -0.050087 13 14 15 16 1 C 0.040857 0.000434 -0.006475 -0.013636 2 H -0.012795 0.000623 -0.000632 0.000894 3 H -0.005957 -0.000003 -0.000847 -0.000493 4 C -0.063576 0.000895 0.000801 -0.004388 5 C -0.017058 0.000453 0.000102 0.000508 6 H 0.000415 0.000005 -0.000002 0.000636 7 H 0.000105 -0.000003 0.000000 -0.000003 8 H 0.000491 0.000584 -0.000003 0.000010 9 C -0.093071 -0.038493 0.002370 0.001648 10 H 0.001820 0.001794 0.000008 0.001357 11 H 0.002309 -0.001258 -0.000044 0.000007 12 C 0.466310 0.404696 -0.046437 -0.050087 13 C 5.361134 -0.038653 0.392330 0.399461 14 H -0.038653 0.454200 -0.001311 0.001843 15 H 0.392330 -0.001311 0.454600 -0.020786 16 H 0.399461 0.001843 -0.020786 0.460789 Mulliken atomic charges: 1 1 C -0.428890 2 H 0.223828 3 H 0.226929 4 C -0.250327 5 C -0.432712 6 H 0.214232 7 H 0.225689 8 H 0.221377 9 C -0.427734 10 H 0.222998 11 H 0.225994 12 C -0.250024 13 C -0.434122 14 H 0.214193 15 H 0.226326 16 H 0.222240 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021868 4 C -0.036095 5 C 0.014354 9 C 0.021258 12 C -0.035830 13 C 0.014445 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 567.7545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0078 Y= 0.0061 Z= 0.0018 Tot= 0.0101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9293 YY= -46.1686 ZZ= -36.2073 XY= 3.3600 XZ= 0.5311 YZ= -1.8827 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5058 YY= -6.7336 ZZ= 3.2277 XY= 3.3600 XZ= 0.5311 YZ= -1.8827 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0517 YYY= 0.2136 ZZZ= 0.0182 XYY= 0.2186 XXY= -0.1863 XXZ= -0.0136 XZZ= -0.0195 YZZ= 0.0276 YYZ= 0.0880 XYZ= 0.0112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.7074 YYYY= -386.0232 ZZZZ= -91.5989 XXXY= 13.0218 XXXZ= 4.7472 YYYX= 15.4445 YYYZ= -9.5553 ZZZX= 1.0582 ZZZY= -3.8596 XXYY= -117.6208 XXZZ= -71.0404 YYZZ= -72.8731 XXYZ= -4.6368 YYXZ= -0.3350 ZZXY= 1.6149 N-N= 2.313241571416D+02 E-N=-1.000809846837D+03 KE= 2.311239132496D+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 0.025631517 0.013043409 -0.034604362 2 1 -0.000460085 0.002249838 0.013843574 3 1 -0.001105934 0.000780574 0.009944344 4 6 0.001962772 -0.006062757 0.076851607 5 6 -0.018088255 0.012859148 -0.034459083 6 1 0.000090007 -0.000054152 -0.000700007 7 1 -0.004126209 -0.002233674 0.010176256 8 1 0.000644589 0.006909785 0.012905182 9 6 -0.020484824 -0.012164767 0.036374358 10 1 0.000295866 -0.006692554 -0.013038180 11 1 -0.004352446 0.002474277 -0.008539618 12 6 -0.000698259 0.006101068 -0.076201529 13 6 0.022351371 -0.014221387 0.032520334 14 1 0.000212421 0.000062315 0.000699153 15 1 -0.001100495 -0.000684261 -0.011296713 16 1 -0.000772036 -0.002366862 -0.014475316 ------------------------------------------------------------------- Cartesian Forces: Max 0.076851607 RMS 0.020637069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026904286 RMS 0.009491619 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01991 0.02037 0.02047 0.02105 0.02139 Eigenvalues --- 0.02186 0.02198 0.02201 0.02210 0.02259 Eigenvalues --- 0.02306 0.02380 0.02558 0.02780 0.09014 Eigenvalues --- 0.12828 0.12986 0.13447 0.15859 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16023 Eigenvalues --- 0.16540 0.33082 0.33305 0.33486 0.33677 Eigenvalues --- 0.34181 0.34330 0.35015 0.35448 0.36526 Eigenvalues --- 0.36526 0.40778 0.41600 0.41709 0.44903 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.21076355D-02 EMin= 1.99061234D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.03296282 RMS(Int)= 0.00070965 Iteration 2 RMS(Cart)= 0.00063607 RMS(Int)= 0.00045457 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00045457 Iteration 1 RMS(Cart)= 0.00000896 RMS(Int)= 0.00002221 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00002439 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00002812 Iteration 4 RMS(Cart)= 0.00000318 RMS(Int)= 0.00003148 Iteration 5 RMS(Cart)= 0.00000225 RMS(Int)= 0.00003411 Iteration 6 RMS(Cart)= 0.00000160 RMS(Int)= 0.00003607 Iteration 7 RMS(Cart)= 0.00000113 RMS(Int)= 0.00003751 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00003854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02876 -0.00140 0.00000 -0.00316 -0.00308 2.02568 R2 2.02209 -0.00223 0.00000 -0.00214 -0.00194 2.02015 R3 2.62612 -0.02641 0.00000 -0.02573 -0.02596 2.60016 R4 4.96720 0.00120 0.00000 0.04885 0.04901 5.01621 R5 4.15740 -0.00074 0.00000 0.00000 0.00001 4.15741 R6 4.58659 0.00936 0.00000 0.05939 0.05897 4.64556 R7 4.60855 -0.00269 0.00000 -0.00369 -0.00412 4.60443 R8 4.93587 0.00084 0.00000 0.03319 0.03373 4.96960 R9 4.62573 -0.00234 0.00000 -0.00154 -0.00196 4.62377 R10 4.64361 0.00797 0.00000 0.05081 0.05038 4.69399 R11 2.63520 -0.02685 0.00000 -0.02685 -0.02711 2.60809 R12 2.03267 -0.00006 0.00000 -0.00006 -0.00006 2.03261 R13 4.96449 0.00128 0.00000 0.04935 0.04948 5.01397 R14 4.94929 0.00068 0.00000 0.03261 0.03318 4.98247 R15 4.84311 0.02690 0.00000 0.14810 0.14776 4.99087 R16 4.88053 0.00410 0.00000 0.06318 0.06331 4.94384 R17 4.83212 0.00249 0.00000 0.04354 0.04409 4.87622 R18 2.03655 -0.00805 0.00000 -0.00861 -0.00841 2.02814 R19 2.04003 -0.00539 0.00000 -0.00771 -0.00762 2.03241 R20 4.15741 -0.00018 0.00000 0.00000 0.00001 4.15742 R21 4.64575 -0.00314 0.00000 -0.00427 -0.00470 4.64105 R22 4.69652 0.00635 0.00000 0.04492 0.04448 4.74100 R23 4.89312 0.00386 0.00000 0.06238 0.06253 4.95565 R24 4.62757 0.00801 0.00000 0.05525 0.05482 4.68239 R25 4.65455 -0.00383 0.00000 -0.00880 -0.00923 4.64532 R26 4.88543 0.00192 0.00000 0.04052 0.04107 4.92650 R27 2.03993 -0.00533 0.00000 -0.00761 -0.00753 2.03240 R28 2.03735 -0.00777 0.00000 -0.00832 -0.00811 2.02924 R29 2.63435 -0.02662 0.00000 -0.02637 -0.02662 2.60773 R30 2.62600 -0.02599 0.00000 -0.02567 -0.02592 2.60008 R31 2.03267 -0.00007 0.00000 -0.00007 -0.00007 2.03260 R32 2.02227 -0.00270 0.00000 -0.00265 -0.00247 2.01980 R33 2.02876 -0.00178 0.00000 -0.00353 -0.00344 2.02532 A1 2.04886 -0.00003 0.00000 0.00281 0.00222 2.05108 A2 2.11649 0.00049 0.00000 -0.00449 -0.00560 2.11090 A3 2.11781 -0.00037 0.00000 0.00210 0.00147 2.11928 A4 2.16991 -0.00419 0.00000 -0.01555 -0.01657 2.15334 A5 2.05664 0.00217 0.00000 0.00791 0.00804 2.06468 A6 2.05663 0.00198 0.00000 0.00752 0.00764 2.06428 A7 2.11905 -0.00025 0.00000 0.00159 0.00105 2.12010 A8 2.11307 -0.00028 0.00000 -0.00594 -0.00694 2.10614 A9 2.05050 0.00006 0.00000 0.00222 0.00174 2.05224 A10 2.04974 -0.00022 0.00000 0.00195 0.00140 2.05115 A11 2.11396 0.00047 0.00000 -0.00502 -0.00610 2.10786 A12 2.11892 -0.00074 0.00000 0.00087 0.00028 2.11920 A13 2.16945 -0.00431 0.00000 -0.01561 -0.01662 2.15283 A14 2.05686 0.00193 0.00000 0.00729 0.00742 2.06428 A15 2.05687 0.00235 0.00000 0.00819 0.00831 2.06518 A16 2.11808 0.00029 0.00000 0.00321 0.00264 2.12072 A17 2.11640 -0.00049 0.00000 -0.00600 -0.00705 2.10935 A18 2.04868 0.00029 0.00000 0.00321 0.00268 2.05137 D1 0.00185 0.01877 0.00000 0.07913 0.07883 0.08067 D2 3.13998 0.00763 0.00000 0.03606 0.03616 -3.10704 D3 -3.13272 0.00314 0.00000 0.00399 0.00347 -3.12925 D4 0.00541 -0.00800 0.00000 -0.03909 -0.03920 -0.03378 D5 -3.12463 -0.00292 0.00000 -0.00565 -0.00513 -3.12976 D6 -0.02006 -0.01847 0.00000 -0.07512 -0.07480 -0.09486 D7 0.02042 0.00822 0.00000 0.03743 0.03753 0.05794 D8 3.12498 -0.00733 0.00000 -0.03204 -0.03214 3.09284 D9 -0.02007 -0.01895 0.00000 -0.07835 -0.07802 -0.09809 D10 3.12507 -0.00778 0.00000 -0.03516 -0.03525 3.08982 D11 -3.12472 -0.00296 0.00000 -0.00572 -0.00520 -3.12992 D12 0.02042 0.00822 0.00000 0.03747 0.03757 0.05799 D13 -3.13252 0.00316 0.00000 0.00415 0.00365 -3.12888 D14 0.00193 0.01837 0.00000 0.07617 0.07587 0.07780 D15 0.00552 -0.00802 0.00000 -0.03904 -0.03915 -0.03362 D16 3.13997 0.00720 0.00000 0.03297 0.03308 -3.11013 Item Value Threshold Converged? Maximum Force 0.027011 0.000450 NO RMS Force 0.009635 0.000300 NO Maximum Displacement 0.101372 0.001800 NO RMS Displacement 0.033355 0.001200 NO Predicted change in Energy=-1.595200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660884 0.561629 0.007103 2 1 0 -1.717806 -0.508753 0.017336 3 1 0 -2.581002 1.105409 0.029052 4 6 0 -0.445696 1.205939 0.044720 5 6 0 0.765482 0.545477 0.004292 6 1 0 -0.439180 2.281335 0.065300 7 1 0 1.696054 1.078508 0.046318 8 1 0 0.805523 -0.529029 0.027765 9 6 0 0.800021 0.520098 -2.195303 10 1 0 0.856626 1.593931 -2.214732 11 1 0 1.723155 -0.026399 -2.242939 12 6 0 -0.419959 -0.123455 -2.237210 13 6 0 -1.625791 0.537664 -2.192492 14 1 0 -0.428143 -1.198678 -2.264647 15 1 0 -2.554151 0.008488 -2.215390 16 1 0 -1.665839 1.608669 -2.193010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071943 0.000000 3 H 1.069016 1.830508 0.000000 4 C 1.375948 2.135224 2.137729 0.000000 5 C 2.426421 2.697830 3.393094 1.380143 0.000000 6 H 2.110294 3.069491 2.443669 1.075613 2.113797 7 H 3.396724 3.764927 4.277175 2.145538 1.073244 8 H 2.696873 2.523432 3.760310 2.139147 1.075507 9 C 3.302782 3.506246 4.089213 2.653280 2.200013 10 H 3.512842 4.003887 4.134067 2.636609 2.455939 11 H 4.106115 4.145084 4.996869 3.384665 2.508830 12 C 2.654463 2.629798 3.363950 2.641052 2.622417 13 C 2.200005 2.446792 2.483952 2.616168 3.247169 14 H 3.127168 2.710475 3.899317 3.334017 3.100791 15 H 2.458326 2.439687 2.498295 3.314750 4.029306 16 H 2.436558 3.061340 2.455270 2.580383 3.445263 6 7 8 9 10 6 H 0.000000 7 H 2.450791 0.000000 8 H 3.073896 1.837815 0.000000 9 C 3.122163 2.477814 2.458196 0.000000 10 H 2.711122 2.466303 3.088424 1.075500 0.000000 11 H 3.915264 2.542096 2.500156 1.073827 1.837698 12 C 3.329405 3.337173 2.606991 1.379952 2.139997 13 C 3.089670 4.042207 3.461020 2.425877 2.697886 14 H 4.187991 3.877932 2.688032 2.113619 3.074376 15 H 3.852335 4.931988 4.075300 3.393025 3.761254 16 H 2.656527 4.074063 3.950851 2.695452 2.522602 11 12 13 14 15 11 H 0.000000 12 C 2.145318 0.000000 13 C 3.396491 1.375903 0.000000 14 H 2.450060 1.075604 2.110557 0.000000 15 H 4.277537 2.138378 1.068833 2.445319 0.000000 16 H 3.763140 2.134110 1.071753 3.068912 1.830349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607480 -0.271563 0.263389 2 1 0 -1.439750 -0.475842 1.302233 3 1 0 -2.314301 -0.885331 -0.252836 4 6 0 -0.992966 0.791913 -0.356791 5 6 0 -0.064859 1.601357 0.266278 6 1 0 -1.216671 0.976901 -1.392493 7 1 0 0.388010 2.430035 -0.243678 8 1 0 0.155217 1.479584 1.311961 9 6 0 1.607382 0.273105 -0.262318 10 1 0 1.445648 0.472027 -1.306814 11 1 0 2.335864 0.873007 0.250064 12 6 0 0.992890 -0.796595 0.356074 13 6 0 0.064831 -1.599166 -0.266578 14 1 0 1.220634 -0.987059 1.389893 15 1 0 -0.401706 -2.413785 0.244445 16 1 0 -0.171729 -1.463845 -1.303102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4853060 4.0452882 2.4923442 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7240195818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.587295934 A.U. after 14 cycles Convg = 0.6562D-08 -V/T = 2.0014 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 0.011840525 0.007031592 -0.032078345 2 1 -0.001434301 0.001101876 0.012352674 3 1 -0.002252287 0.000454981 0.008351237 4 6 0.001862976 0.001109249 0.060954256 5 6 -0.006953696 0.006905549 -0.032214331 6 1 0.000030834 0.000071259 -0.000897852 7 1 -0.000789342 -0.001236705 0.008485202 8 1 0.001696893 0.003881809 0.011670245 9 6 -0.009056034 -0.006521718 0.033454379 10 1 0.001375423 -0.003787982 -0.011599477 11 1 -0.001083505 0.001445648 -0.007017741 12 6 -0.000389536 -0.001092248 -0.060403304 13 6 0.009154710 -0.007846510 0.030726630 14 1 0.000115517 -0.000066105 0.000900578 15 1 -0.002341244 -0.000445925 -0.009605620 16 1 -0.001776931 -0.001004773 -0.013078530 ------------------------------------------------------------------- Cartesian Forces: Max 0.060954256 RMS 0.016452593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018671772 RMS 0.005829377 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.54D-02 DEPred=-1.60D-02 R= 9.63D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9979D-01 Trust test= 9.63D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.591 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06035255 RMS(Int)= 0.00853400 Iteration 2 RMS(Cart)= 0.01060574 RMS(Int)= 0.00282080 Iteration 3 RMS(Cart)= 0.00006194 RMS(Int)= 0.00282025 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00282025 Iteration 1 RMS(Cart)= 0.00005780 RMS(Int)= 0.00015175 Iteration 2 RMS(Cart)= 0.00004102 RMS(Int)= 0.00016665 Iteration 3 RMS(Cart)= 0.00002911 RMS(Int)= 0.00019208 Iteration 4 RMS(Cart)= 0.00002066 RMS(Int)= 0.00021510 Iteration 5 RMS(Cart)= 0.00001466 RMS(Int)= 0.00023320 Iteration 6 RMS(Cart)= 0.00001041 RMS(Int)= 0.00024673 Iteration 7 RMS(Cart)= 0.00000738 RMS(Int)= 0.00025662 Iteration 8 RMS(Cart)= 0.00000524 RMS(Int)= 0.00026377 Iteration 9 RMS(Cart)= 0.00000372 RMS(Int)= 0.00026890 Iteration 10 RMS(Cart)= 0.00000264 RMS(Int)= 0.00027257 Iteration 11 RMS(Cart)= 0.00000187 RMS(Int)= 0.00027519 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00027705 Iteration 13 RMS(Cart)= 0.00000094 RMS(Int)= 0.00027838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02568 -0.00044 -0.00616 0.00000 -0.00552 2.02015 R2 2.02015 0.00007 -0.00389 0.00000 -0.00252 2.01763 R3 2.60016 -0.01002 -0.05191 0.00000 -0.05336 2.54681 R4 5.01621 0.00184 0.09801 0.00000 0.09879 5.11500 R5 4.15741 -0.00411 0.00002 0.00000 0.00000 4.15741 R6 4.64556 0.00617 0.11794 0.00000 0.11535 4.76091 R7 4.60443 -0.00224 -0.00825 0.00000 -0.01129 4.59314 R8 4.96960 0.00233 0.06746 0.00000 0.07125 5.04085 R9 4.62377 -0.00203 -0.00392 0.00000 -0.00680 4.61697 R10 4.69399 0.00487 0.10077 0.00000 0.09805 4.79204 R11 2.60809 -0.01049 -0.05421 0.00000 -0.05577 2.55232 R12 2.03261 0.00005 -0.00011 0.00000 -0.00011 2.03250 R13 5.01397 0.00180 0.09897 0.00000 0.09963 5.11361 R14 4.98247 0.00218 0.06637 0.00000 0.07030 5.05277 R15 4.99087 0.01867 0.29551 0.00000 0.29272 5.28359 R16 4.94384 0.00410 0.12662 0.00000 0.12726 5.07110 R17 4.87622 0.00386 0.08819 0.00000 0.09199 4.96821 R18 2.02814 -0.00331 -0.01682 0.00000 -0.01547 2.01267 R19 2.03241 -0.00276 -0.01524 0.00000 -0.01455 2.01787 R20 4.15742 -0.00391 0.00002 0.00000 0.00000 4.15742 R21 4.64105 -0.00269 -0.00940 0.00000 -0.01236 4.62869 R22 4.74100 0.00357 0.08897 0.00000 0.08619 4.82719 R23 4.95565 0.00384 0.12506 0.00000 0.12578 5.08143 R24 4.68239 0.00509 0.10965 0.00000 0.10696 4.78935 R25 4.64532 -0.00323 -0.01846 0.00000 -0.02148 4.62384 R26 4.92650 0.00333 0.08213 0.00000 0.08591 5.01241 R27 2.03240 -0.00271 -0.01506 0.00000 -0.01442 2.01798 R28 2.02924 -0.00308 -0.01622 0.00000 -0.01479 2.01445 R29 2.60773 -0.01038 -0.05323 0.00000 -0.05474 2.55299 R30 2.60008 -0.00972 -0.05185 0.00000 -0.05342 2.54666 R31 2.03260 0.00004 -0.00015 0.00000 -0.00015 2.03245 R32 2.01980 -0.00029 -0.00493 0.00000 -0.00366 2.01615 R33 2.02532 -0.00064 -0.00688 0.00000 -0.00616 2.01916 A1 2.05108 -0.00061 0.00443 0.00000 0.00091 2.05199 A2 2.11090 -0.00074 -0.01119 0.00000 -0.01786 2.09303 A3 2.11928 0.00056 0.00295 0.00000 -0.00128 2.11800 A4 2.15334 -0.00326 -0.03313 0.00000 -0.03872 2.11463 A5 2.06468 0.00151 0.01608 0.00000 0.01664 2.08132 A6 2.06428 0.00144 0.01529 0.00000 0.01587 2.08014 A7 2.12010 0.00051 0.00210 0.00000 -0.00156 2.11854 A8 2.10614 -0.00117 -0.01387 0.00000 -0.01989 2.08625 A9 2.05224 -0.00056 0.00348 0.00000 0.00061 2.05285 A10 2.05115 -0.00072 0.00281 0.00000 -0.00041 2.05074 A11 2.10786 -0.00074 -0.01220 0.00000 -0.01864 2.08922 A12 2.11920 0.00019 0.00055 0.00000 -0.00344 2.11576 A13 2.15283 -0.00333 -0.03323 0.00000 -0.03881 2.11402 A14 2.06428 0.00140 0.01483 0.00000 0.01538 2.07966 A15 2.06518 0.00162 0.01662 0.00000 0.01718 2.08236 A16 2.12072 0.00096 0.00527 0.00000 0.00141 2.12213 A17 2.10935 -0.00132 -0.01409 0.00000 -0.02041 2.08894 A18 2.05137 -0.00037 0.00537 0.00000 0.00227 2.05364 D1 0.08067 0.01448 0.15765 0.00000 0.15519 0.23586 D2 -3.10704 0.00669 0.07231 0.00000 0.07253 -3.03452 D3 -3.12925 0.00044 0.00695 0.00000 0.00394 -3.12532 D4 -0.03378 -0.00735 -0.07839 0.00000 -0.07872 -0.11250 D5 -3.12976 -0.00041 -0.01026 0.00000 -0.00723 -3.13699 D6 -0.09486 -0.01415 -0.14960 0.00000 -0.14723 -0.24209 D7 0.05794 0.00737 0.07505 0.00000 0.07536 0.13330 D8 3.09284 -0.00636 -0.06429 0.00000 -0.06464 3.02820 D9 -0.09809 -0.01454 -0.15604 0.00000 -0.15345 -0.25154 D10 3.08982 -0.00675 -0.07050 0.00000 -0.07069 3.01913 D11 -3.12992 -0.00047 -0.01040 0.00000 -0.00735 -3.13727 D12 0.05799 0.00732 0.07514 0.00000 0.07542 0.13341 D13 -3.12888 0.00040 0.00729 0.00000 0.00434 -3.12454 D14 0.07780 0.01410 0.15174 0.00000 0.14945 0.22725 D15 -0.03362 -0.00740 -0.07829 0.00000 -0.07860 -0.11223 D16 -3.11013 0.00630 0.06616 0.00000 0.06651 -3.04362 Item Value Threshold Converged? Maximum Force 0.019560 0.000450 NO RMS Force 0.005773 0.000300 NO Maximum Displacement 0.208767 0.001800 NO RMS Displacement 0.068630 0.001200 NO Predicted change in Energy=-1.548556D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.618159 0.591229 0.002778 2 1 0 -1.645363 -0.476759 0.041051 3 1 0 -2.547478 1.112084 0.073631 4 6 0 -0.441309 1.238217 0.115743 5 6 0 0.732164 0.578430 0.006913 6 1 0 -0.435585 2.312077 0.175774 7 1 0 1.664202 1.085425 0.099706 8 1 0 0.742320 -0.488387 0.051794 9 6 0 0.758675 0.489350 -2.191138 10 1 0 0.786076 1.555821 -2.238382 11 1 0 1.684220 -0.031380 -2.283697 12 6 0 -0.422570 -0.155778 -2.307848 13 6 0 -1.591466 0.505396 -2.195391 14 1 0 -0.429074 -1.229285 -2.373413 15 1 0 -2.528467 0.000829 -2.270980 16 1 0 -1.599778 1.573563 -2.220379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069020 0.000000 3 H 1.067682 1.827374 0.000000 4 C 1.347712 2.096775 2.110362 0.000000 5 C 2.350361 2.601388 3.323446 1.350631 0.000000 6 H 2.095167 3.042913 2.431154 1.075552 2.097066 7 H 3.320770 3.660202 4.211845 2.111109 1.065058 8 H 2.596119 2.387736 3.658519 2.094333 1.067809 9 C 3.236199 3.419858 4.055567 2.706004 2.200014 10 H 3.425432 3.903728 4.081041 2.673809 2.449398 11 H 4.064642 4.085209 4.977125 3.447762 2.554441 12 C 2.706741 2.667504 3.434261 2.795955 2.688975 13 C 2.200006 2.443196 2.535841 2.683510 3.202301 14 H 3.220944 2.806295 3.994705 3.504941 3.206596 15 H 2.519367 2.520605 2.594696 3.403498 4.019220 16 H 2.430585 3.052861 2.524594 2.629062 3.374769 6 7 8 9 10 6 H 0.000000 7 H 2.433017 0.000000 8 H 3.040630 1.824567 0.000000 9 C 3.217276 2.534413 2.446831 0.000000 10 H 2.809365 2.541463 3.070115 1.067868 0.000000 11 H 4.004293 2.632159 2.559404 1.066002 1.824259 12 C 3.501265 3.419286 2.652453 1.350982 2.096479 13 C 3.197277 4.025329 3.388806 2.350199 2.599606 14 H 4.363444 3.981959 2.793336 2.097064 3.041651 15 H 3.963411 4.937101 4.041369 3.324203 3.661319 16 H 2.764470 4.034183 3.860030 2.595895 2.385988 11 12 13 14 15 11 H 0.000000 12 C 2.110598 0.000000 13 C 3.320549 1.347633 0.000000 14 H 2.430851 1.075527 2.095702 0.000000 15 H 4.212829 2.112034 1.066898 2.435390 0.000000 16 H 3.655748 2.093822 1.068491 3.041369 1.827160 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159062 -1.096896 0.266273 2 1 0 -0.898521 -1.139774 1.302170 3 1 0 -1.447298 -2.008513 -0.208933 4 6 0 -1.354141 0.096369 -0.329035 5 6 0 -0.971070 1.245934 0.267589 6 1 0 -1.712084 0.125643 -1.342855 7 1 0 -1.127237 2.191139 -0.197758 8 1 0 -0.714185 1.240835 1.304025 9 6 0 1.158606 1.098548 -0.264219 10 1 0 0.907088 1.140893 -1.301180 11 1 0 1.467268 2.004703 0.204792 12 6 0 1.356394 -0.099360 0.328275 13 6 0 0.969832 -1.244053 -0.268686 14 1 0 1.719469 -0.129837 1.340206 15 1 0 1.108463 -2.192814 0.199188 16 1 0 0.693687 -1.235533 -1.300841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7462415 3.8592936 2.4748440 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8094352594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601793184 A.U. after 14 cycles Convg = 0.5657D-08 -V/T = 1.9999 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 -0.021748282 -0.008017753 -0.025785721 2 1 -0.003734948 -0.001306231 0.008997123 3 1 -0.004475766 -0.000488745 0.004950324 4 6 0.001389242 0.023189662 0.034655621 5 6 0.021099575 -0.008103576 -0.026649620 6 1 -0.000074899 0.000373889 -0.001209420 7 1 0.006096164 0.000449108 0.005137836 8 1 0.004089078 -0.002374871 0.008868542 9 6 0.019856243 0.007593784 0.026833209 10 1 0.003786323 0.002287550 -0.008451313 11 1 0.005625540 -0.000236571 -0.004015090 12 6 0.000020534 -0.023153289 -0.034281686 13 6 -0.022881862 0.008122456 0.025595455 14 1 -0.000080085 -0.000380145 0.001216749 15 1 -0.004777343 0.000270552 -0.005970912 16 1 -0.004189513 0.001774180 -0.009891098 ------------------------------------------------------------------- Cartesian Forces: Max 0.034655621 RMS 0.013629916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027847981 RMS 0.007893438 Search for a local minimum. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.01961 0.01989 0.02040 0.02083 0.02192 Eigenvalues --- 0.02204 0.02220 0.02244 0.02258 0.02289 Eigenvalues --- 0.02321 0.02421 0.02598 0.02962 0.10476 Eigenvalues --- 0.11878 0.13845 0.14764 0.14857 0.15653 Eigenvalues --- 0.15675 0.15740 0.15913 0.15919 0.16105 Eigenvalues --- 0.16616 0.32669 0.32911 0.33501 0.33744 Eigenvalues --- 0.33832 0.33949 0.35363 0.35503 0.36526 Eigenvalues --- 0.36526 0.41511 0.43050 0.44586 0.53343 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.61509826D-02 EMin= 1.96105556D-02 Quartic linear search produced a step of 0.11052. Iteration 1 RMS(Cart)= 0.04558152 RMS(Int)= 0.00140315 Iteration 2 RMS(Cart)= 0.00085774 RMS(Int)= 0.00112508 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00112508 Iteration 1 RMS(Cart)= 0.00003049 RMS(Int)= 0.00008258 Iteration 2 RMS(Cart)= 0.00002157 RMS(Int)= 0.00009073 Iteration 3 RMS(Cart)= 0.00001526 RMS(Int)= 0.00010457 Iteration 4 RMS(Cart)= 0.00001080 RMS(Int)= 0.00011705 Iteration 5 RMS(Cart)= 0.00000764 RMS(Int)= 0.00012682 Iteration 6 RMS(Cart)= 0.00000540 RMS(Int)= 0.00013410 Iteration 7 RMS(Cart)= 0.00000382 RMS(Int)= 0.00013941 Iteration 8 RMS(Cart)= 0.00000270 RMS(Int)= 0.00014323 Iteration 9 RMS(Cart)= 0.00000191 RMS(Int)= 0.00014596 Iteration 10 RMS(Cart)= 0.00000135 RMS(Int)= 0.00014791 Iteration 11 RMS(Cart)= 0.00000096 RMS(Int)= 0.00014930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02015 0.00138 -0.00061 0.00037 0.00001 2.02016 R2 2.01763 0.00472 -0.00028 0.00602 0.00600 2.02363 R3 2.54681 0.02778 -0.00590 0.05540 0.04948 2.59629 R4 5.11500 0.00423 0.01092 0.07680 0.08754 5.20254 R5 4.15741 -0.01135 0.00000 0.00000 0.00000 4.15741 R6 4.76091 -0.00036 0.01275 0.10058 0.11269 4.87361 R7 4.59314 -0.00195 -0.00125 0.04240 0.04049 4.63363 R8 5.04085 0.00727 0.00787 0.13478 0.14315 5.18400 R9 4.61697 -0.00195 -0.00075 0.04268 0.04118 4.65815 R10 4.79204 -0.00145 0.01084 0.07790 0.08825 4.88029 R11 2.55232 0.02754 -0.00616 0.05572 0.04962 2.60195 R12 2.03250 0.00031 -0.00001 0.00077 0.00076 2.03326 R13 5.11361 0.00399 0.01101 0.07908 0.08975 5.20336 R14 5.05277 0.00715 0.00777 0.13225 0.14056 5.19333 R15 5.28359 0.00194 0.03235 0.12273 0.15427 5.43786 R16 5.07110 0.00527 0.01406 0.10099 0.11501 5.18611 R17 4.96821 0.00846 0.01017 0.16034 0.17095 5.13916 R18 2.01267 0.00645 -0.00171 0.01055 0.00908 2.02175 R19 2.01787 0.00261 -0.00161 0.00313 0.00171 2.01958 R20 4.15742 -0.01200 0.00000 0.00000 0.00000 4.15742 R21 4.62869 -0.00237 -0.00137 0.03588 0.03380 4.66249 R22 4.82719 -0.00212 0.00953 0.06142 0.07064 4.89784 R23 5.08143 0.00493 0.01390 0.10043 0.11421 5.19563 R24 4.78935 -0.00089 0.01182 0.08722 0.09861 4.88796 R25 4.62384 -0.00265 -0.00237 0.03064 0.02767 4.65151 R26 5.01241 0.00798 0.00949 0.14999 0.15994 5.17235 R27 2.01798 0.00259 -0.00159 0.00311 0.00174 2.01972 R28 2.01445 0.00645 -0.00163 0.01020 0.00873 2.02318 R29 2.55299 0.02730 -0.00605 0.05492 0.04886 2.60185 R30 2.54666 0.02785 -0.00590 0.05573 0.04988 2.59654 R31 2.03245 0.00031 -0.00002 0.00077 0.00076 2.03321 R32 2.01615 0.00467 -0.00040 0.00617 0.00610 2.02225 R33 2.01916 0.00159 -0.00068 0.00090 0.00044 2.01959 A1 2.05199 -0.00166 0.00010 -0.02058 -0.02320 2.02879 A2 2.09303 -0.00182 -0.00197 -0.00736 -0.01241 2.08063 A3 2.11800 0.00187 -0.00014 0.00631 0.00340 2.12140 A4 2.11463 0.00221 -0.00428 0.02082 0.01522 2.12984 A5 2.08132 -0.00117 0.00184 -0.01360 -0.01198 2.06934 A6 2.08014 -0.00099 0.00175 -0.01269 -0.01117 2.06898 A7 2.11854 0.00164 -0.00017 0.00553 0.00323 2.12177 A8 2.08625 -0.00157 -0.00220 -0.00521 -0.00980 2.07644 A9 2.05285 -0.00175 0.00007 -0.02131 -0.02330 2.02955 A10 2.05074 -0.00170 -0.00004 -0.02081 -0.02291 2.02783 A11 2.08922 -0.00172 -0.00206 -0.00650 -0.01103 2.07820 A12 2.11576 0.00166 -0.00038 0.00583 0.00339 2.11915 A13 2.11402 0.00223 -0.00429 0.02058 0.01499 2.12901 A14 2.07966 -0.00099 0.00170 -0.01254 -0.01106 2.06860 A15 2.08236 -0.00118 0.00190 -0.01353 -0.01187 2.07049 A16 2.12213 0.00169 0.00016 0.00555 0.00289 2.12502 A17 2.08894 -0.00161 -0.00226 -0.00582 -0.01108 2.07786 A18 2.05364 -0.00160 0.00025 -0.02054 -0.02298 2.03066 D1 0.23586 0.00345 0.01715 0.09705 0.11387 0.34973 D2 -3.03452 0.00386 0.00802 0.04657 0.05448 -2.98003 D3 -3.12532 -0.00544 0.00044 -0.02177 -0.02140 3.13647 D4 -0.11250 -0.00503 -0.00870 -0.07225 -0.08079 -0.19330 D5 -3.13699 0.00492 -0.00080 0.01275 0.01205 -3.12494 D6 -0.24209 -0.00325 -0.01627 -0.08987 -0.10582 -0.34791 D7 0.13330 0.00453 0.00833 0.06326 0.07149 0.20479 D8 3.02820 -0.00364 -0.00714 -0.03936 -0.04639 2.98181 D9 -0.25154 -0.00333 -0.01696 -0.09134 -0.10798 -0.35952 D10 3.01913 -0.00375 -0.00781 -0.04094 -0.04865 2.97049 D11 -3.13727 0.00494 -0.00081 0.00995 0.00914 -3.12813 D12 0.13341 0.00452 0.00834 0.06034 0.06847 0.20188 D13 -3.12454 -0.00547 0.00048 -0.02456 -0.02426 3.13438 D14 0.22725 0.00328 0.01652 0.09485 0.11103 0.33827 D15 -0.11223 -0.00503 -0.00869 -0.07496 -0.08360 -0.19583 D16 -3.04362 0.00372 0.00735 0.04445 0.05169 -2.99193 Item Value Threshold Converged? Maximum Force 0.024010 0.000450 NO RMS Force 0.007055 0.000300 NO Maximum Displacement 0.114986 0.001800 NO RMS Displacement 0.045482 0.001200 NO Predicted change in Energy=-1.040497D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641428 0.604219 -0.001432 2 1 0 -1.677725 -0.461523 0.073984 3 1 0 -2.572237 1.119482 0.120385 4 6 0 -0.437721 1.247073 0.158017 5 6 0 0.764777 0.593007 0.009606 6 1 0 -0.433501 2.320530 0.231163 7 1 0 1.697770 1.097343 0.150234 8 1 0 0.786985 -0.472859 0.084357 9 6 0 0.781308 0.475234 -2.187190 10 1 0 0.819811 1.540273 -2.267925 11 1 0 1.709170 -0.042409 -2.318895 12 6 0 -0.426908 -0.164755 -2.349406 13 6 0 -1.624376 0.491943 -2.198507 14 1 0 -0.433577 -1.237906 -2.426371 15 1 0 -2.561340 -0.007557 -2.331828 16 1 0 -1.642598 1.558738 -2.260029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069023 0.000000 3 H 1.070860 1.817108 0.000000 4 C 1.373898 2.112811 2.138657 0.000000 5 C 2.406257 2.661202 3.380104 1.376891 0.000000 6 H 2.111614 3.051659 2.455398 1.075955 2.114070 7 H 3.378819 3.718850 4.270168 2.140748 1.069863 8 H 2.657940 2.464758 3.717689 2.112698 1.068715 9 C 3.265551 3.469477 4.121434 2.753500 2.200014 10 H 3.474318 3.966033 4.169781 2.748190 2.467284 11 H 4.124957 4.168044 5.062660 3.522357 2.591824 12 C 2.753064 2.743253 3.514480 2.877593 2.749410 13 C 2.200007 2.464987 2.582538 2.744371 3.254847 14 H 3.276073 2.898698 4.076408 3.585274 3.274489 15 H 2.579002 2.602843 2.698830 3.504737 4.111696 16 H 2.452013 3.087120 2.592979 2.719524 3.446641 6 7 8 9 10 6 H 0.000000 7 H 2.458669 0.000000 8 H 3.051911 1.816426 0.000000 9 C 3.275563 2.586596 2.461471 0.000000 10 H 2.902590 2.610458 3.096290 1.068789 0.000000 11 H 4.083787 2.719515 2.609853 1.070621 1.816161 12 C 3.582740 3.515018 2.737091 1.376838 2.113780 13 C 3.265764 4.113362 3.457886 2.405768 2.660426 14 H 4.441278 4.078593 2.894620 2.113764 3.051945 15 H 4.064064 5.051876 4.155206 3.380429 3.719145 16 H 2.871982 4.144915 3.940356 2.656051 2.462491 11 12 13 14 15 11 H 0.000000 12 C 2.139796 0.000000 13 C 3.378248 1.374028 0.000000 14 H 2.456040 1.075928 2.112416 0.000000 15 H 4.270672 2.140285 1.070129 2.459689 0.000000 16 H 3.715036 2.111000 1.068723 3.051331 1.817284 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101042 -1.176423 0.262393 2 1 0 -0.867408 -1.212893 1.304936 3 1 0 -1.394016 -2.101840 -0.189834 4 6 0 -1.402593 0.033119 -0.315249 5 6 0 -1.036023 1.228954 0.260452 6 1 0 -1.781613 0.042105 -1.322197 7 1 0 -1.287810 2.167007 -0.188175 8 1 0 -0.799957 1.250940 1.302537 9 6 0 1.101086 1.177771 -0.259360 10 1 0 0.872810 1.216282 -1.302776 11 1 0 1.404120 2.099935 0.192319 12 6 0 1.404325 -0.036355 0.314772 13 6 0 1.034765 -1.227081 -0.262767 14 1 0 1.786837 -0.047906 1.320342 15 1 0 1.278046 -2.168866 0.183360 16 1 0 0.785889 -1.244675 -1.301959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900305 3.7507974 2.3776834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3152951116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.612275819 A.U. after 13 cycles Convg = 0.2072D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001549375 -0.002630978 -0.017820028 2 1 -0.002484824 -0.001936110 0.005176835 3 1 -0.001016576 0.001078677 0.001724410 4 6 0.001195200 0.005216148 0.016659233 5 6 -0.002704008 -0.002467880 -0.019340366 6 1 0.000040973 0.000092803 -0.000638406 7 1 0.001602657 0.001455614 0.001681582 8 1 0.002638542 -0.002243196 0.005568720 9 6 -0.002523656 0.002269806 0.018790824 10 1 0.002509046 0.002172331 -0.005001864 11 1 0.001239527 -0.001194750 -0.001320688 12 6 0.000484926 -0.005241040 -0.016323596 13 6 0.001617417 0.002709382 0.018375812 14 1 -0.000065896 -0.000094228 0.000639896 15 1 -0.001334409 -0.001342689 -0.002089818 16 1 -0.002748295 0.002156111 -0.006082545 ------------------------------------------------------------------- Cartesian Forces: Max 0.019340366 RMS 0.006797741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005478941 RMS 0.002215141 Search for a local minimum. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.05D-02 DEPred=-1.04D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 5.46D-01 DXNew= 8.4853D-01 1.6373D+00 Trust test= 1.01D+00 RLast= 5.46D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01685 0.01989 0.02044 0.02081 0.02215 Eigenvalues --- 0.02221 0.02256 0.02289 0.02322 0.02363 Eigenvalues --- 0.02421 0.02506 0.02667 0.03083 0.10331 Eigenvalues --- 0.11088 0.13889 0.14637 0.15029 0.15304 Eigenvalues --- 0.15349 0.15531 0.15823 0.15831 0.16052 Eigenvalues --- 0.17015 0.32415 0.32518 0.33186 0.33405 Eigenvalues --- 0.33640 0.33737 0.35263 0.35520 0.36526 Eigenvalues --- 0.36526 0.41607 0.43399 0.44649 0.53629 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.34230154D-03 EMin= 1.68534159D-02 Quartic linear search produced a step of 0.48044. Iteration 1 RMS(Cart)= 0.03170490 RMS(Int)= 0.00150934 Iteration 2 RMS(Cart)= 0.00086005 RMS(Int)= 0.00127517 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00127517 Iteration 1 RMS(Cart)= 0.00002725 RMS(Int)= 0.00007562 Iteration 2 RMS(Cart)= 0.00001921 RMS(Int)= 0.00008311 Iteration 3 RMS(Cart)= 0.00001354 RMS(Int)= 0.00009579 Iteration 4 RMS(Cart)= 0.00000955 RMS(Int)= 0.00010716 Iteration 5 RMS(Cart)= 0.00000673 RMS(Int)= 0.00011604 Iteration 6 RMS(Cart)= 0.00000475 RMS(Int)= 0.00012263 Iteration 7 RMS(Cart)= 0.00000335 RMS(Int)= 0.00012741 Iteration 8 RMS(Cart)= 0.00000236 RMS(Int)= 0.00013084 Iteration 9 RMS(Cart)= 0.00000166 RMS(Int)= 0.00013329 Iteration 10 RMS(Cart)= 0.00000117 RMS(Int)= 0.00013503 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00013626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02016 0.00214 0.00000 0.00468 0.00486 2.02502 R2 2.02363 0.00202 0.00288 0.00326 0.00621 2.02984 R3 2.59629 0.00311 0.02377 -0.01139 0.01263 2.60892 R4 5.20254 -0.00088 0.04206 0.01701 0.05846 5.26100 R5 4.15741 -0.00515 0.00000 0.00000 0.00000 4.15741 R6 4.87361 -0.00048 0.05414 -0.00379 0.05023 4.92384 R7 4.63363 -0.00021 0.01945 0.08469 0.10351 4.73715 R8 5.18400 0.00241 0.06877 0.09307 0.16224 5.34624 R9 4.65815 -0.00047 0.01978 0.06880 0.08803 4.74618 R10 4.88029 -0.00078 0.04240 -0.00470 0.03757 4.91786 R11 2.60195 0.00227 0.02384 -0.01458 0.00949 2.61143 R12 2.03326 0.00005 0.00037 -0.00001 0.00036 2.03362 R13 5.20336 -0.00116 0.04312 0.01564 0.05808 5.26144 R14 5.19333 0.00230 0.06753 0.09083 0.15887 5.35220 R15 5.43786 0.00271 0.07412 0.05286 0.12669 5.56456 R16 5.18611 -0.00067 0.05526 0.01518 0.06992 5.25603 R17 5.13916 0.00299 0.08213 0.10832 0.19075 5.32991 R18 2.02175 0.00274 0.00436 0.00441 0.00883 2.03057 R19 2.01958 0.00246 0.00082 0.00439 0.00541 2.02499 R20 4.15742 -0.00548 0.00000 0.00000 0.00000 4.15742 R21 4.66249 -0.00069 0.01624 0.07128 0.08695 4.74944 R22 4.89784 -0.00111 0.03394 -0.01388 0.01993 4.91777 R23 5.19563 -0.00105 0.05487 0.01017 0.06448 5.26011 R24 4.88796 -0.00081 0.04738 -0.01328 0.03400 4.92196 R25 4.65151 -0.00058 0.01329 0.08279 0.09550 4.74701 R26 5.17235 0.00262 0.07684 0.09759 0.17480 5.34715 R27 2.01972 0.00251 0.00084 0.00462 0.00562 2.02534 R28 2.02318 0.00242 0.00419 0.00307 0.00733 2.03051 R29 2.60185 0.00248 0.02347 -0.01369 0.01001 2.61185 R30 2.59654 0.00298 0.02396 -0.01188 0.01234 2.60888 R31 2.03321 0.00005 0.00036 -0.00001 0.00036 2.03356 R32 2.02225 0.00231 0.00293 0.00449 0.00749 2.02974 R33 2.01959 0.00212 0.00021 0.00446 0.00490 2.02450 A1 2.02879 -0.00037 -0.01115 -0.00279 -0.01691 2.01188 A2 2.08063 0.00114 -0.00596 0.01026 0.00121 2.08184 A3 2.12140 -0.00222 0.00163 -0.02176 -0.02288 2.09852 A4 2.12984 -0.00173 0.00731 -0.01783 -0.01248 2.11737 A5 2.06934 0.00070 -0.00576 0.00454 -0.00227 2.06706 A6 2.06898 0.00067 -0.00536 0.00376 -0.00265 2.06633 A7 2.12177 -0.00237 0.00155 -0.02319 -0.02395 2.09782 A8 2.07644 0.00127 -0.00471 0.01110 0.00372 2.08016 A9 2.02955 -0.00042 -0.01119 -0.00365 -0.01736 2.01219 A10 2.02783 -0.00042 -0.01101 -0.00274 -0.01589 2.01194 A11 2.07820 0.00114 -0.00530 0.01086 0.00317 2.08136 A12 2.11915 -0.00222 0.00163 -0.02099 -0.02135 2.09780 A13 2.12901 -0.00171 0.00720 -0.01749 -0.01224 2.11677 A14 2.06860 0.00074 -0.00531 0.00444 -0.00193 2.06666 A15 2.07049 0.00061 -0.00570 0.00360 -0.00312 2.06737 A16 2.12502 -0.00242 0.00139 -0.02428 -0.02599 2.09903 A17 2.07786 0.00132 -0.00532 0.01096 0.00220 2.08006 A18 2.03066 -0.00035 -0.01104 -0.00370 -0.01811 2.01254 D1 0.34973 0.00412 0.05471 0.06845 0.12264 0.47237 D2 -2.98003 0.00198 0.02618 0.00986 0.03561 -2.94442 D3 3.13647 -0.00065 -0.01028 0.02132 0.01146 -3.13526 D4 -0.19330 -0.00280 -0.03882 -0.03727 -0.07557 -0.26887 D5 -3.12494 0.00051 0.00579 -0.02485 -0.01942 3.13882 D6 -0.34791 -0.00436 -0.05084 -0.07530 -0.12575 -0.47367 D7 0.20479 0.00265 0.03434 0.03365 0.06753 0.27232 D8 2.98181 -0.00222 -0.02229 -0.01681 -0.03880 2.94302 D9 -0.35952 -0.00421 -0.05188 -0.06608 -0.11753 -0.47706 D10 2.97049 -0.00206 -0.02337 -0.00811 -0.03112 2.93937 D11 -3.12813 0.00049 0.00439 -0.02586 -0.02176 3.13330 D12 0.20188 0.00264 0.03290 0.03210 0.06465 0.26654 D13 3.13438 -0.00067 -0.01166 0.01888 0.00772 -3.14109 D14 0.33827 0.00426 0.05334 0.07669 0.12956 0.46783 D15 -0.19583 -0.00281 -0.04016 -0.03906 -0.07861 -0.27444 D16 -2.99193 0.00213 0.02483 0.01875 0.04323 -2.94870 Item Value Threshold Converged? Maximum Force 0.003702 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.108965 0.001800 NO RMS Displacement 0.031758 0.001200 NO Predicted change in Energy=-2.676365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.640892 0.600598 -0.001931 2 1 0 -1.696085 -0.462482 0.121080 3 1 0 -2.565173 1.127815 0.144823 4 6 0 -0.435085 1.241963 0.199769 5 6 0 0.767135 0.587402 0.010311 6 1 0 -0.429364 2.316648 0.255549 7 1 0 1.695248 1.104813 0.170042 8 1 0 0.808467 -0.476048 0.135394 9 6 0 0.779603 0.480755 -2.187081 10 1 0 0.836503 1.543577 -2.312957 11 1 0 1.703172 -0.048628 -2.333114 12 6 0 -0.428290 -0.159687 -2.389866 13 6 0 -1.628186 0.495995 -2.199413 14 1 0 -0.434745 -1.234242 -2.447446 15 1 0 -2.557464 -0.017721 -2.361306 16 1 0 -1.666434 1.560076 -2.317691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071595 0.000000 3 H 1.074146 1.812435 0.000000 4 C 1.380581 2.121662 2.133852 0.000000 5 C 2.408094 2.679922 3.378522 1.381910 0.000000 6 H 2.116347 3.057160 2.446888 1.076146 2.117083 7 H 3.378408 3.736302 4.260557 2.134950 1.074533 8 H 2.679065 2.504631 3.735494 2.121822 1.071579 9 C 3.263133 3.513735 4.128436 2.784234 2.200014 10 H 3.516751 4.045097 4.217219 2.832261 2.513296 11 H 4.127792 4.212991 5.073751 3.557142 2.602372 12 C 2.784002 2.829106 3.556484 2.944636 2.783529 13 C 2.200006 2.511568 2.602419 2.781373 3.260183 14 H 3.286635 2.963768 4.103401 3.624823 3.286864 15 H 2.605585 2.664963 2.755540 3.556741 4.128402 16 H 2.506790 3.168474 2.656795 2.820465 3.505416 6 7 8 9 10 6 H 0.000000 7 H 2.447414 0.000000 8 H 3.057093 1.812926 0.000000 9 C 3.286114 2.604588 2.512010 0.000000 10 H 2.966021 2.663689 3.173971 1.071761 0.000000 11 H 4.104073 2.756134 2.660210 1.074500 1.812908 12 C 3.623597 3.558300 2.829592 1.382133 2.122905 13 C 3.283106 4.126764 3.511904 2.407868 2.680487 14 H 4.462626 4.106006 2.965046 2.117462 3.057848 15 H 4.101953 5.074777 4.215812 3.378587 3.736174 16 H 2.953694 4.206778 4.035909 2.676768 2.502995 11 12 13 14 15 11 H 0.000000 12 C 2.135107 0.000000 13 C 3.378229 1.380558 0.000000 14 H 2.447333 1.076116 2.116493 0.000000 15 H 4.260841 2.134093 1.074091 2.448118 0.000000 16 H 3.733953 2.120329 1.071318 3.056486 1.812535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075462 -1.199724 0.256506 2 1 0 -0.897308 -1.248838 1.312046 3 1 0 -1.370870 -2.124969 -0.202238 4 6 0 -1.438574 0.005000 -0.311644 5 6 0 -1.064411 1.208344 0.255490 6 1 0 -1.792040 0.006308 -1.328084 7 1 0 -1.354830 2.135558 -0.203372 8 1 0 -0.887376 1.255772 1.311279 9 6 0 1.075450 1.200189 -0.255379 10 1 0 0.900133 1.250984 -1.311483 11 1 0 1.370763 2.124740 0.205650 12 6 0 1.439328 -0.006635 0.311596 13 6 0 1.063916 -1.207651 -0.256353 14 1 0 1.794481 -0.008695 1.327415 15 1 0 1.355372 -2.136067 0.198365 16 1 0 0.880196 -1.251932 -1.310871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5815616 3.6640011 2.3395908 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9523963257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615043272 A.U. after 12 cycles Convg = 0.2994D-08 -V/T = 2.0021 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 -0.000099812 0.000696044 -0.011037376 2 1 -0.000938266 -0.000858638 0.000426977 3 1 -0.000101268 -0.000068697 -0.000524417 4 6 0.000561593 -0.000602953 -0.000044551 5 6 -0.000131016 0.001168318 -0.011380785 6 1 -0.000027597 -0.000320702 0.000660311 7 1 -0.000123972 -0.000231552 -0.000649718 8 1 0.001026642 -0.000909140 0.000421212 9 6 -0.000300107 -0.001238263 0.011642226 10 1 0.000925622 0.000742149 -0.000315950 11 1 -0.000125857 0.000234030 0.000431229 12 6 0.000689555 0.000701122 0.000163648 13 6 -0.000096249 -0.000720845 0.010827049 14 1 0.000002125 0.000316856 -0.000654461 15 1 -0.000152314 0.000039720 0.000740628 16 1 -0.001109079 0.001052552 -0.000706021 ------------------------------------------------------------------- Cartesian Forces: Max 0.011642226 RMS 0.003293608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003423043 RMS 0.001204621 Search for a local minimum. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.77D-03 DEPred=-2.68D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 5.33D-01 DXNew= 1.4270D+00 1.5998D+00 Trust test= 1.03D+00 RLast= 5.33D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01559 0.01989 0.02047 0.02081 0.02227 Eigenvalues --- 0.02281 0.02325 0.02336 0.02369 0.02461 Eigenvalues --- 0.02552 0.02641 0.02781 0.02984 0.10491 Eigenvalues --- 0.10714 0.13881 0.14530 0.15038 0.15071 Eigenvalues --- 0.15269 0.15367 0.15649 0.15660 0.16026 Eigenvalues --- 0.17192 0.32386 0.32469 0.33008 0.33148 Eigenvalues --- 0.33255 0.33422 0.35169 0.35528 0.36526 Eigenvalues --- 0.36530 0.41911 0.43613 0.44676 0.53372 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.34248073D-04 EMin= 1.55852193D-02 Quartic linear search produced a step of 0.04527. Iteration 1 RMS(Cart)= 0.01246340 RMS(Int)= 0.00008878 Iteration 2 RMS(Cart)= 0.00007188 RMS(Int)= 0.00004857 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004857 Iteration 1 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000934 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00001027 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001183 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00001324 Iteration 5 RMS(Cart)= 0.00000084 RMS(Int)= 0.00001434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02502 0.00169 0.00022 0.00275 0.00298 2.02801 R2 2.02984 0.00066 0.00028 0.00038 0.00065 2.03049 R3 2.60892 0.00171 0.00057 0.00168 0.00231 2.61123 R4 5.26100 -0.00126 0.00265 0.00509 0.00767 5.26867 R5 4.15741 -0.00336 0.00000 0.00000 0.00000 4.15741 R6 4.92384 -0.00132 0.00227 -0.01614 -0.01385 4.90999 R7 4.73715 -0.00170 0.00469 -0.00030 0.00435 4.74150 R8 5.34624 0.00052 0.00734 0.01574 0.02307 5.36931 R9 4.74618 -0.00177 0.00399 -0.00460 -0.00064 4.74553 R10 4.91786 -0.00122 0.00170 -0.01017 -0.00845 4.90941 R11 2.61143 0.00130 0.00043 0.00055 0.00104 2.61247 R12 2.03362 -0.00029 0.00002 -0.00082 -0.00080 2.03282 R13 5.26144 -0.00136 0.00263 0.00628 0.00883 5.27027 R14 5.35220 0.00047 0.00719 0.01551 0.02269 5.37489 R15 5.56456 -0.00156 0.00574 0.00025 0.00594 5.57050 R16 5.25603 -0.00125 0.00317 0.00664 0.00974 5.26578 R17 5.32991 0.00070 0.00864 0.02307 0.03169 5.36159 R18 2.03057 0.00040 0.00040 -0.00029 0.00009 2.03066 R19 2.02499 0.00182 0.00025 0.00303 0.00329 2.02829 R20 4.15742 -0.00342 0.00000 0.00000 0.00000 4.15742 R21 4.74944 -0.00199 0.00394 -0.00803 -0.00413 4.74531 R22 4.91777 -0.00121 0.00090 -0.00686 -0.00592 4.91185 R23 5.26011 -0.00140 0.00292 0.00660 0.00944 5.26955 R24 4.92196 -0.00130 0.00154 -0.01214 -0.01057 4.91139 R25 4.74701 -0.00197 0.00432 -0.00711 -0.00282 4.74419 R26 5.34715 0.00054 0.00791 0.01779 0.02570 5.37285 R27 2.02534 0.00168 0.00025 0.00260 0.00287 2.02821 R28 2.03051 0.00039 0.00033 -0.00041 -0.00010 2.03041 R29 2.61185 0.00106 0.00045 -0.00002 0.00049 2.61235 R30 2.60888 0.00181 0.00056 0.00196 0.00258 2.61145 R31 2.03356 -0.00028 0.00002 -0.00080 -0.00079 2.03278 R32 2.02974 0.00074 0.00034 0.00068 0.00101 2.03074 R33 2.02450 0.00182 0.00022 0.00314 0.00338 2.02788 A1 2.01188 -0.00042 -0.00077 -0.00310 -0.00395 2.00793 A2 2.08184 0.00028 0.00005 0.00681 0.00678 2.08862 A3 2.09852 -0.00049 -0.00104 -0.00075 -0.00185 2.09667 A4 2.11737 0.00082 -0.00056 0.01027 0.00959 2.12696 A5 2.06706 -0.00048 -0.00010 -0.00466 -0.00479 2.06227 A6 2.06633 -0.00041 -0.00012 -0.00432 -0.00447 2.06186 A7 2.09782 -0.00050 -0.00108 -0.00039 -0.00153 2.09629 A8 2.08016 0.00033 0.00017 0.00772 0.00781 2.08797 A9 2.01219 -0.00050 -0.00079 -0.00333 -0.00420 2.00799 A10 2.01194 -0.00044 -0.00072 -0.00334 -0.00412 2.00782 A11 2.08136 0.00022 0.00014 0.00663 0.00670 2.08807 A12 2.09780 -0.00051 -0.00097 -0.00071 -0.00172 2.09607 A13 2.11677 0.00086 -0.00055 0.01051 0.00985 2.12663 A14 2.06666 -0.00047 -0.00009 -0.00476 -0.00488 2.06178 A15 2.06737 -0.00045 -0.00014 -0.00459 -0.00475 2.06262 A16 2.09903 -0.00050 -0.00118 -0.00069 -0.00196 2.09707 A17 2.08006 0.00041 0.00010 0.00802 0.00801 2.08807 A18 2.01254 -0.00049 -0.00082 -0.00332 -0.00425 2.00829 D1 0.47237 0.00145 0.00555 0.00785 0.01344 0.48581 D2 -2.94442 0.00112 0.00161 0.01243 0.01403 -2.93039 D3 -3.13526 -0.00019 0.00052 0.01421 0.01479 -3.12047 D4 -0.26887 -0.00052 -0.00342 0.01879 0.01538 -0.25348 D5 3.13882 0.00016 -0.00088 -0.01667 -0.01761 3.12121 D6 -0.47367 -0.00156 -0.00569 -0.00800 -0.01373 -0.48740 D7 0.27232 0.00050 0.00306 -0.02120 -0.01816 0.25416 D8 2.94302 -0.00122 -0.00176 -0.01253 -0.01428 2.92874 D9 -0.47706 -0.00156 -0.00532 -0.00675 -0.01211 -0.48917 D10 2.93937 -0.00122 -0.00141 -0.01080 -0.01220 2.92717 D11 3.13330 0.00029 -0.00099 -0.01206 -0.01310 3.12019 D12 0.26654 0.00064 0.00293 -0.01612 -0.01320 0.25334 D13 -3.14109 -0.00004 0.00035 0.01915 0.01955 -3.12154 D14 0.46783 0.00149 0.00587 0.01037 0.01628 0.48411 D15 -0.27444 -0.00040 -0.00356 0.02318 0.01963 -0.25481 D16 -2.94870 0.00114 0.00196 0.01440 0.01635 -2.93235 Item Value Threshold Converged? Maximum Force 0.001140 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.037855 0.001800 NO RMS Displacement 0.012488 0.001200 NO Predicted change in Energy=-1.250699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644872 0.602229 -0.002624 2 1 0 -1.714571 -0.461592 0.120376 3 1 0 -2.565819 1.137667 0.137680 4 6 0 -0.435056 1.236903 0.204522 5 6 0 0.771165 0.589839 0.010777 6 1 0 -0.429833 2.310564 0.270879 7 1 0 1.695671 1.116235 0.162165 8 1 0 0.828499 -0.474600 0.136095 9 6 0 0.783734 0.477756 -2.186344 10 1 0 0.855875 1.541263 -2.311571 11 1 0 1.703180 -0.060101 -2.326948 12 6 0 -0.427934 -0.154425 -2.394240 13 6 0 -1.632097 0.495164 -2.199986 14 1 0 -0.434936 -1.228006 -2.461344 15 1 0 -2.558355 -0.028073 -2.351922 16 1 0 -1.686242 1.560010 -2.321350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073174 0.000000 3 H 1.074488 1.811782 0.000000 4 C 1.381801 2.128174 2.134120 0.000000 5 C 2.416105 2.701185 3.384033 1.382461 0.000000 6 H 2.114126 3.059093 2.440464 1.075722 2.114460 7 H 3.383872 3.757797 4.261615 2.134562 1.074581 8 H 2.701179 2.543152 3.757766 2.128496 1.073323 9 C 3.268371 3.527727 4.129900 2.788905 2.200014 10 H 3.530830 4.066078 4.227258 2.844268 2.511113 11 H 4.129239 4.222749 5.072809 3.558456 2.599237 12 C 2.788062 2.841316 3.556778 2.947780 2.788525 13 C 2.200006 2.511228 2.597948 2.786529 3.266819 14 H 3.295301 2.981633 4.109987 3.630787 3.297063 15 H 2.598256 2.648050 2.749023 3.555836 4.129148 16 H 2.509093 3.170127 2.645536 2.837233 3.524045 6 7 8 9 10 6 H 0.000000 7 H 2.440494 0.000000 8 H 3.059199 1.812021 0.000000 9 C 3.296949 2.598995 2.510519 0.000000 10 H 2.985618 2.646748 3.171045 1.073282 0.000000 11 H 4.113210 2.753090 2.646405 1.074449 1.811775 12 C 3.630293 3.558016 2.843191 1.382394 2.128464 13 C 3.293370 4.127896 3.528775 2.415932 2.701255 14 H 4.470631 4.113119 2.985060 2.114333 3.058999 15 H 4.108395 5.072161 4.226156 3.384204 3.757847 16 H 2.976834 4.219256 4.062339 2.700052 2.542205 11 12 13 14 15 11 H 0.000000 12 C 2.134262 0.000000 13 C 3.383565 1.381922 0.000000 14 H 2.440001 1.075699 2.114430 0.000000 15 H 4.261729 2.134584 1.074624 2.441458 0.000000 16 H 3.756724 2.127896 1.073107 3.059150 1.812050 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073923 -1.204832 0.255427 2 1 0 -0.895418 -1.267882 1.311771 3 1 0 -1.364512 -2.127319 -0.212654 4 6 0 -1.441736 0.003395 -0.305175 5 6 0 -1.066697 1.211261 0.253039 6 1 0 -1.805252 0.003567 -1.317615 7 1 0 -1.352697 2.134277 -0.217034 8 1 0 -0.889370 1.275262 1.309675 9 6 0 1.074342 1.205314 -0.252902 10 1 0 0.898080 1.270788 -1.309585 11 1 0 1.365884 2.126310 0.217428 12 6 0 1.442166 -0.004785 0.305110 13 6 0 1.065948 -1.210602 -0.255401 14 1 0 1.806365 -0.006743 1.317278 15 1 0 1.351580 -2.135391 0.211499 16 1 0 0.884732 -1.271381 -1.311349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613563 3.6609110 2.3291261 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6634601872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615175180 A.U. after 11 cycles Convg = 0.2337D-08 -V/T = 2.0022 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 0.000586198 -0.000612254 -0.011111962 2 1 -0.000150018 0.000248648 0.000125486 3 1 0.000226167 -0.000042643 -0.000040390 4 6 0.000317358 -0.000856276 -0.000418586 5 6 -0.000642990 -0.000663492 -0.011275456 6 1 -0.000018331 0.000158259 0.000108039 7 1 -0.000278874 -0.000090705 -0.000080004 8 1 0.000176734 0.000349414 0.000143769 9 6 -0.000796629 0.000719196 0.011259820 10 1 0.000159715 -0.000311782 -0.000079019 11 1 -0.000179258 0.000046687 0.000073664 12 6 0.000112444 0.000873170 0.000521275 13 6 0.000436046 0.000481954 0.011089221 14 1 -0.000058154 -0.000168051 -0.000116725 15 1 0.000328511 0.000091445 0.000062202 16 1 -0.000218916 -0.000223571 -0.000261335 ------------------------------------------------------------------- Cartesian Forces: Max 0.011275456 RMS 0.003248483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003148906 RMS 0.001018313 Search for a local minimum. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.32D-04 DEPred=-1.25D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 8.92D-02 DXNew= 2.4000D+00 2.6765D-01 Trust test= 1.05D+00 RLast= 8.92D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01402 0.01989 0.02047 0.02077 0.02227 Eigenvalues --- 0.02269 0.02306 0.02323 0.02367 0.02457 Eigenvalues --- 0.02567 0.02631 0.02784 0.03182 0.09585 Eigenvalues --- 0.10636 0.13839 0.14494 0.15042 0.15075 Eigenvalues --- 0.15272 0.15296 0.15654 0.15668 0.16017 Eigenvalues --- 0.17201 0.32428 0.32605 0.33049 0.33093 Eigenvalues --- 0.33433 0.33864 0.35581 0.36037 0.36526 Eigenvalues --- 0.36914 0.41806 0.43618 0.44674 0.54716 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.01682077D-06. DIIS coeffs: 1.08413 -0.08413 Iteration 1 RMS(Cart)= 0.00279013 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02801 0.00048 0.00025 -0.00084 -0.00059 2.02741 R2 2.03049 0.00038 0.00005 -0.00059 -0.00054 2.02995 R3 2.61123 0.00061 0.00019 -0.00101 -0.00081 2.61042 R4 5.26867 -0.00165 0.00065 -0.00288 -0.00224 5.26643 R5 4.15741 -0.00311 0.00000 0.00000 0.00000 4.15741 R6 4.90999 -0.00112 -0.00117 -0.00011 -0.00127 4.90872 R7 4.74150 -0.00128 0.00037 0.00514 0.00550 4.74700 R8 5.36931 -0.00028 0.00194 0.00418 0.00612 5.37543 R9 4.74553 -0.00131 -0.00005 0.00326 0.00321 4.74874 R10 4.90941 -0.00110 -0.00071 -0.00061 -0.00132 4.90809 R11 2.61247 0.00044 0.00009 -0.00150 -0.00141 2.61106 R12 2.03282 0.00016 -0.00007 0.00051 0.00044 2.03326 R13 5.27027 -0.00173 0.00074 -0.00438 -0.00365 5.26662 R14 5.37489 -0.00034 0.00191 0.00139 0.00330 5.37818 R15 5.57050 -0.00081 0.00050 -0.00561 -0.00512 5.56538 R16 5.26578 -0.00159 0.00082 -0.00072 0.00010 5.26588 R17 5.36159 -0.00018 0.00267 0.00850 0.01116 5.37276 R18 2.03066 0.00034 0.00001 -0.00075 -0.00075 2.02992 R19 2.02829 0.00038 0.00028 -0.00121 -0.00093 2.02735 R20 4.15742 -0.00315 0.00000 0.00000 0.00000 4.15742 R21 4.74531 -0.00130 -0.00035 0.00537 0.00502 4.75034 R22 4.91185 -0.00115 -0.00050 -0.00288 -0.00338 4.90847 R23 5.26955 -0.00170 0.00079 -0.00332 -0.00253 5.26702 R24 4.91139 -0.00116 -0.00089 -0.00173 -0.00262 4.90877 R25 4.74419 -0.00129 -0.00024 0.00614 0.00591 4.75010 R26 5.37285 -0.00030 0.00216 0.00320 0.00536 5.37821 R27 2.02821 0.00043 0.00024 -0.00107 -0.00082 2.02738 R28 2.03041 0.00044 -0.00001 -0.00039 -0.00040 2.03001 R29 2.61235 0.00052 0.00004 -0.00127 -0.00122 2.61113 R30 2.61145 0.00053 0.00022 -0.00122 -0.00100 2.61046 R31 2.03278 0.00018 -0.00007 0.00054 0.00047 2.03325 R32 2.03074 0.00028 0.00008 -0.00095 -0.00087 2.02988 R33 2.02788 0.00048 0.00028 -0.00084 -0.00055 2.02733 A1 2.00793 -0.00001 -0.00033 -0.00057 -0.00090 2.00703 A2 2.08862 -0.00017 0.00057 0.00099 0.00156 2.09018 A3 2.09667 -0.00069 -0.00016 -0.00121 -0.00136 2.09530 A4 2.12696 -0.00026 0.00081 0.00078 0.00158 2.12854 A5 2.06227 0.00004 -0.00040 -0.00039 -0.00079 2.06148 A6 2.06186 0.00008 -0.00038 -0.00013 -0.00050 2.06136 A7 2.09629 -0.00071 -0.00013 -0.00115 -0.00128 2.09501 A8 2.08797 -0.00014 0.00066 0.00138 0.00204 2.09001 A9 2.00799 -0.00004 -0.00035 -0.00073 -0.00109 2.00691 A10 2.00782 -0.00005 -0.00035 -0.00067 -0.00101 2.00680 A11 2.08807 -0.00013 0.00056 0.00149 0.00205 2.09012 A12 2.09607 -0.00069 -0.00015 -0.00097 -0.00112 2.09496 A13 2.12663 -0.00025 0.00083 0.00092 0.00175 2.12838 A14 2.06178 0.00011 -0.00041 0.00007 -0.00034 2.06144 A15 2.06262 0.00000 -0.00040 -0.00068 -0.00108 2.06154 A16 2.09707 -0.00072 -0.00016 -0.00141 -0.00158 2.09550 A17 2.08807 -0.00014 0.00067 0.00118 0.00185 2.08992 A18 2.00829 -0.00002 -0.00036 -0.00073 -0.00109 2.00721 D1 0.48581 0.00165 0.00113 0.00198 0.00312 0.48893 D2 -2.93039 0.00110 0.00118 0.00303 0.00422 -2.92617 D3 -3.12047 -0.00046 0.00124 -0.00007 0.00118 -3.11929 D4 -0.25348 -0.00102 0.00129 0.00098 0.00228 -0.25121 D5 3.12121 0.00048 -0.00148 -0.00027 -0.00176 3.11945 D6 -0.48740 -0.00169 -0.00116 -0.00166 -0.00282 -0.49022 D7 0.25416 0.00104 -0.00153 -0.00129 -0.00281 0.25135 D8 2.92874 -0.00113 -0.00120 -0.00267 -0.00388 2.92486 D9 -0.48917 -0.00167 -0.00102 -0.00065 -0.00167 -0.49084 D10 2.92717 -0.00110 -0.00103 -0.00185 -0.00288 2.92428 D11 3.12019 0.00046 -0.00110 -0.00012 -0.00122 3.11897 D12 0.25334 0.00102 -0.00111 -0.00132 -0.00243 0.25091 D13 -3.12154 -0.00048 0.00164 0.00018 0.00183 -3.11971 D14 0.48411 0.00167 0.00137 0.00268 0.00406 0.48817 D15 -0.25481 -0.00102 0.00165 0.00150 0.00315 -0.25167 D16 -2.93235 0.00112 0.00138 0.00400 0.00538 -2.92697 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.009578 0.001800 NO RMS Displacement 0.002791 0.001200 NO Predicted change in Energy=-8.928264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644767 0.602397 -0.002915 2 1 0 -1.718559 -0.460580 0.122253 3 1 0 -2.563777 1.140744 0.136778 4 6 0 -0.434243 1.234772 0.204265 5 6 0 0.771290 0.587854 0.011062 6 1 0 -0.428176 2.308591 0.271749 7 1 0 1.694785 1.115440 0.161674 8 1 0 0.831048 -0.475736 0.138206 9 6 0 0.783369 0.479766 -2.186262 10 1 0 0.857911 1.542517 -2.312761 11 1 0 1.702005 -0.059283 -2.325972 12 6 0 -0.427724 -0.152247 -2.393731 13 6 0 -1.632623 0.495087 -2.200269 14 1 0 -0.434162 -1.226034 -2.461592 15 1 0 -2.556656 -0.031443 -2.351137 16 1 0 -1.691310 1.558988 -2.325185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072861 0.000000 3 H 1.074203 1.810757 0.000000 4 C 1.381373 2.128476 2.132677 0.000000 5 C 2.416141 2.703872 3.382922 1.381716 0.000000 6 H 2.113441 3.058716 2.437802 1.075954 2.113672 7 H 3.382738 3.759829 4.258711 2.132795 1.074186 8 H 2.704061 2.549702 3.760033 2.128652 1.072828 9 C 3.267704 3.531732 4.127565 2.786976 2.200014 10 H 3.533074 4.071840 4.227246 2.846013 2.513769 11 H 4.127384 4.225529 5.069724 3.555310 2.597449 12 C 2.786877 2.844556 3.555000 2.945072 2.787187 13 C 2.200006 2.512925 2.597251 2.786581 3.267627 14 H 3.294513 2.985272 4.109553 3.627997 3.295045 15 H 2.597583 2.646549 2.750235 3.554999 4.127800 16 H 2.512005 3.173223 2.645258 2.843141 3.530658 6 7 8 9 10 6 H 0.000000 7 H 2.437763 0.000000 8 H 3.058750 1.810644 0.000000 9 C 3.294580 2.597607 2.513644 0.000000 10 H 2.986734 2.646806 3.175107 1.072845 0.000000 11 H 4.110067 2.751074 2.646539 1.074236 1.810644 12 C 3.627741 3.555583 2.846025 1.381749 2.128764 13 C 3.293989 4.127379 3.532795 2.416081 2.704167 14 H 4.468194 4.110528 2.987080 2.113750 3.058835 15 H 4.109224 5.069942 4.227382 3.382940 3.760065 16 H 2.983535 4.224553 4.070711 2.703342 2.549304 11 12 13 14 15 11 H 0.000000 12 C 2.132833 0.000000 13 C 3.382731 1.381395 0.000000 14 H 2.437808 1.075949 2.113494 0.000000 15 H 4.258826 2.132782 1.074166 2.438080 0.000000 16 H 3.759440 2.128303 1.072815 3.058656 1.810792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070592 -1.207787 0.253914 2 1 0 -0.895623 -1.274316 1.310318 3 1 0 -1.358165 -2.129222 -0.217436 4 6 0 -1.440488 0.000063 -0.305074 5 6 0 -1.070169 1.208354 0.253528 6 1 0 -1.803802 -0.000041 -1.317832 7 1 0 -1.357761 2.129489 -0.218359 8 1 0 -0.896386 1.275386 1.310063 9 6 0 1.070620 1.207917 -0.253504 10 1 0 0.896995 1.275189 -1.310068 11 1 0 1.358403 2.128982 0.218517 12 6 0 1.440690 -0.000506 0.305059 13 6 0 1.070010 -1.208164 -0.253876 14 1 0 1.804356 -0.000774 1.317685 15 1 0 1.357552 -2.129844 0.216930 16 1 0 0.894004 -1.274113 -1.310098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611514 3.6631969 2.3297688 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7034047536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615184233 A.U. after 11 cycles Convg = 0.1797D-08 -V/T = 2.0022 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 0.000237009 -0.000475550 -0.011152451 2 1 -0.000004453 -0.000041493 -0.000034204 3 1 -0.000016552 0.000045019 0.000011373 4 6 0.000097072 -0.000221906 -0.000061212 5 6 -0.000225218 -0.000357028 -0.011323468 6 1 0.000000031 0.000017873 -0.000029858 7 1 0.000034087 0.000050482 0.000008567 8 1 -0.000002528 -0.000081018 -0.000078190 9 6 -0.000302461 0.000323067 0.011304341 10 1 -0.000017186 0.000067583 0.000094310 11 1 0.000002821 -0.000032809 -0.000019918 12 6 0.000088688 0.000245622 0.000100422 13 6 0.000177918 0.000470415 0.011174559 14 1 0.000002200 -0.000017685 0.000028903 15 1 -0.000034918 -0.000057890 -0.000001040 16 1 -0.000036509 0.000065319 -0.000022135 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323468 RMS 0.003247939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003308508 RMS 0.001048769 Search for a local minimum. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -9.05D-06 DEPred=-8.93D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 2.37D-02 DXNew= 2.4000D+00 7.1182D-02 Trust test= 1.01D+00 RLast= 2.37D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01501 0.01981 0.02034 0.02051 0.02228 Eigenvalues --- 0.02295 0.02321 0.02334 0.02370 0.02474 Eigenvalues --- 0.02563 0.02632 0.02795 0.03216 0.08755 Eigenvalues --- 0.10654 0.13832 0.14494 0.15056 0.15085 Eigenvalues --- 0.15294 0.15397 0.15658 0.15674 0.16021 Eigenvalues --- 0.17230 0.32436 0.32710 0.33029 0.33045 Eigenvalues --- 0.33413 0.34320 0.35584 0.36271 0.36526 Eigenvalues --- 0.37405 0.41738 0.43619 0.44681 0.50638 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.77633852D-06. DIIS coeffs: 1.01570 -0.00718 -0.00852 Iteration 1 RMS(Cart)= 0.00052494 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02741 0.00078 0.00002 0.00007 0.00009 2.02750 R2 2.02995 0.00064 0.00000 0.00006 0.00006 2.03001 R3 2.61042 0.00104 0.00001 -0.00031 -0.00030 2.61012 R4 5.26643 -0.00149 0.00003 -0.00052 -0.00049 5.26594 R5 4.15741 -0.00327 0.00000 0.00000 0.00000 4.15740 R6 4.90872 -0.00111 -0.00014 -0.00045 -0.00059 4.90813 R7 4.74700 -0.00132 0.00012 0.00062 0.00074 4.74774 R8 5.37543 -0.00038 0.00029 -0.00081 -0.00052 5.37491 R9 4.74874 -0.00134 0.00004 -0.00045 -0.00041 4.74833 R10 4.90809 -0.00110 -0.00009 0.00008 -0.00001 4.90808 R11 2.61106 0.00095 -0.00001 -0.00054 -0.00055 2.61051 R12 2.03326 0.00002 0.00000 0.00007 0.00007 2.03333 R13 5.26662 -0.00150 0.00002 -0.00011 -0.00009 5.26653 R14 5.37818 -0.00039 0.00025 -0.00160 -0.00136 5.37683 R15 5.56538 -0.00060 -0.00003 -0.00088 -0.00091 5.56447 R16 5.26588 -0.00149 0.00008 -0.00050 -0.00042 5.26545 R17 5.37276 -0.00035 0.00045 0.00049 0.00094 5.37370 R18 2.02992 0.00067 -0.00001 0.00012 0.00011 2.03003 R19 2.02735 0.00085 0.00001 0.00021 0.00022 2.02757 R20 4.15742 -0.00331 0.00000 0.00000 0.00000 4.15742 R21 4.75034 -0.00141 0.00004 -0.00202 -0.00197 4.74836 R22 4.90847 -0.00111 -0.00010 0.00050 0.00040 4.90886 R23 5.26702 -0.00152 0.00004 -0.00054 -0.00050 5.26652 R24 4.90877 -0.00112 -0.00013 0.00003 -0.00010 4.90866 R25 4.75010 -0.00140 0.00007 -0.00169 -0.00162 4.74848 R26 5.37821 -0.00039 0.00030 -0.00158 -0.00128 5.37693 R27 2.02738 0.00084 0.00001 0.00018 0.00019 2.02757 R28 2.03001 0.00063 -0.00001 0.00003 0.00002 2.03004 R29 2.61113 0.00093 -0.00001 -0.00058 -0.00059 2.61053 R30 2.61046 0.00102 0.00001 -0.00034 -0.00034 2.61012 R31 2.03325 0.00002 0.00000 0.00007 0.00007 2.03332 R32 2.02988 0.00067 -0.00001 0.00012 0.00011 2.02999 R33 2.02733 0.00080 0.00002 0.00011 0.00013 2.02746 A1 2.00703 0.00004 -0.00005 0.00013 0.00008 2.00711 A2 2.09018 -0.00032 0.00008 0.00026 0.00034 2.09052 A3 2.09530 -0.00057 -0.00004 -0.00020 -0.00024 2.09507 A4 2.12854 -0.00027 0.00011 0.00026 0.00037 2.12891 A5 2.06148 0.00007 -0.00005 -0.00017 -0.00022 2.06126 A6 2.06136 0.00007 -0.00005 -0.00016 -0.00020 2.06115 A7 2.09501 -0.00057 -0.00003 -0.00009 -0.00013 2.09488 A8 2.09001 -0.00034 0.00010 0.00031 0.00041 2.09042 A9 2.00691 0.00004 -0.00005 0.00018 0.00013 2.00704 A10 2.00680 0.00005 -0.00005 0.00025 0.00020 2.00700 A11 2.09012 -0.00035 0.00009 0.00023 0.00032 2.09044 A12 2.09496 -0.00057 -0.00003 -0.00004 -0.00008 2.09488 A13 2.12838 -0.00026 0.00011 0.00034 0.00045 2.12883 A14 2.06144 0.00006 -0.00005 -0.00021 -0.00026 2.06118 A15 2.06154 0.00007 -0.00006 -0.00017 -0.00023 2.06131 A16 2.09550 -0.00058 -0.00004 -0.00033 -0.00038 2.09512 A17 2.08992 -0.00030 0.00010 0.00039 0.00048 2.09041 A18 2.00721 0.00003 -0.00005 0.00002 -0.00003 2.00718 D1 0.48893 0.00156 0.00016 -0.00041 -0.00024 0.48869 D2 -2.92617 0.00101 0.00019 -0.00070 -0.00051 -2.92669 D3 -3.11929 -0.00051 0.00014 0.00008 0.00022 -3.11907 D4 -0.25121 -0.00106 0.00017 -0.00022 -0.00005 -0.25126 D5 3.11945 0.00051 -0.00018 -0.00015 -0.00033 3.11912 D6 -0.49022 -0.00157 -0.00016 0.00087 0.00071 -0.48952 D7 0.25135 0.00106 -0.00020 0.00014 -0.00006 0.25130 D8 2.92486 -0.00103 -0.00018 0.00116 0.00098 2.92584 D9 -0.49084 -0.00157 -0.00013 0.00131 0.00118 -0.48966 D10 2.92428 -0.00102 -0.00015 0.00157 0.00142 2.92570 D11 3.11897 0.00053 -0.00013 0.00019 0.00006 3.11903 D12 0.25091 0.00107 -0.00015 0.00045 0.00030 0.25120 D13 -3.11971 -0.00050 0.00020 0.00032 0.00051 -3.11920 D14 0.48817 0.00157 0.00020 0.00013 0.00034 0.48851 D15 -0.25167 -0.00105 0.00022 0.00006 0.00027 -0.25140 D16 -2.92697 0.00103 0.00022 -0.00012 0.00010 -2.92687 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001986 0.001800 NO RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-6.738399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644717 0.602310 -0.002904 2 1 0 -1.718906 -0.460733 0.121855 3 1 0 -2.563555 1.141015 0.136788 4 6 0 -0.434253 1.234471 0.204232 5 6 0 0.771193 0.588014 0.011042 6 1 0 -0.428274 2.308337 0.271547 7 1 0 1.694530 1.116044 0.161489 8 1 0 0.831502 -0.475762 0.137353 9 6 0 0.783365 0.479539 -2.186260 10 1 0 0.858369 1.542483 -2.311710 11 1 0 1.701766 -0.059912 -2.326062 12 6 0 -0.427695 -0.151903 -2.393565 13 6 0 -1.632493 0.495289 -2.200269 14 1 0 -0.434281 -1.225748 -2.461091 15 1 0 -2.556327 -0.031804 -2.350817 16 1 0 -1.691815 1.559192 -2.325465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072907 0.000000 3 H 1.074235 1.810870 0.000000 4 C 1.381215 2.128575 2.132419 0.000000 5 C 2.415992 2.704208 3.382627 1.381422 0.000000 6 H 2.113194 3.058740 2.437259 1.075991 2.113314 7 H 3.382532 3.760232 4.258231 2.132504 1.074245 8 H 2.704362 2.550499 3.760370 2.128733 1.072945 9 C 3.267674 3.531694 4.127466 2.786927 2.200012 10 H 3.532698 4.071543 4.226806 2.845296 2.512726 11 H 4.127293 4.225393 5.069597 3.555332 2.597659 12 C 2.786618 2.844281 3.554747 2.944592 2.786924 13 C 2.200004 2.512708 2.597244 2.786358 3.267446 14 H 3.293878 2.984479 4.109057 3.627206 3.294594 15 H 2.597273 2.645630 2.750224 3.554563 4.127341 16 H 2.512396 3.173359 2.645278 2.843637 3.531127 6 7 8 9 10 6 H 0.000000 7 H 2.437206 0.000000 8 H 3.058799 1.810868 0.000000 9 C 3.294447 2.597553 2.512786 0.000000 10 H 2.985833 2.645322 3.173633 1.072946 0.000000 11 H 4.110139 2.751515 2.645506 1.074249 1.810854 12 C 3.627065 3.555254 2.845349 1.381434 2.128757 13 C 3.293503 4.127024 3.532519 2.415950 2.704336 14 H 4.467338 4.110202 2.986068 2.113339 3.058818 15 H 4.108730 5.069420 4.226757 3.382616 3.760327 16 H 2.983660 4.224767 4.071074 2.703986 2.550276 11 12 13 14 15 11 H 0.000000 12 C 2.132515 0.000000 13 C 3.382507 1.381217 0.000000 14 H 2.437233 1.075986 2.113223 0.000000 15 H 4.258257 2.132446 1.074226 2.437363 0.000000 16 H 3.760038 2.128493 1.072885 3.058705 1.810882 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070834 -1.207504 0.254014 2 1 0 -0.895491 -1.274444 1.310377 3 1 0 -1.358699 -2.128718 -0.217663 4 6 0 -1.440350 0.000354 -0.304817 5 6 0 -1.069918 1.208488 0.253323 6 1 0 -1.803495 0.000216 -1.317676 7 1 0 -1.357262 2.129512 -0.219064 8 1 0 -0.895287 1.276055 1.309803 9 6 0 1.070968 1.207661 -0.253289 10 1 0 0.896321 1.275413 -1.309755 11 1 0 1.359144 2.128441 0.219078 12 6 0 1.440445 -0.000799 0.304810 13 6 0 1.069709 -1.208289 -0.254013 14 1 0 1.803784 -0.001269 1.317593 15 1 0 1.356887 -2.129815 0.217451 16 1 0 0.893976 -1.274862 -1.310312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617090 3.6638353 2.3300549 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7199570519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615184934 A.U. after 9 cycles Convg = 0.7984D-08 -V/T = 2.0022 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 0.000047728 -0.000552062 -0.011244986 2 1 0.000010471 0.000000279 -0.000005074 3 1 -0.000010911 0.000008929 0.000013007 4 6 0.000083269 -0.000019646 -0.000016324 5 6 0.000019134 -0.000564292 -0.011305913 6 1 -0.000003660 -0.000000165 -0.000000153 7 1 0.000009147 0.000002904 0.000004466 8 1 -0.000016291 0.000023022 -0.000016876 9 6 -0.000108797 0.000557570 0.011304268 10 1 -0.000020368 -0.000024257 0.000017029 11 1 0.000006943 -0.000002811 -0.000000786 12 6 0.000081882 0.000026713 0.000034887 13 6 -0.000075789 0.000543689 0.011241733 14 1 -0.000003993 -0.000001367 0.000000349 15 1 -0.000015643 -0.000010665 -0.000013647 16 1 -0.000003121 0.000012161 -0.000011980 ------------------------------------------------------------------- Cartesian Forces: Max 0.011305913 RMS 0.003258663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003330667 RMS 0.001058431 Search for a local minimum. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -7.01D-07 DEPred=-6.74D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.71D-03 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01484 0.01710 0.02003 0.02053 0.02229 Eigenvalues --- 0.02319 0.02323 0.02350 0.02376 0.02510 Eigenvalues --- 0.02631 0.02682 0.02845 0.03264 0.09210 Eigenvalues --- 0.10661 0.13814 0.14494 0.15058 0.15086 Eigenvalues --- 0.15303 0.15331 0.15659 0.15677 0.16021 Eigenvalues --- 0.17267 0.32411 0.32624 0.32793 0.33044 Eigenvalues --- 0.33410 0.34333 0.35578 0.36447 0.36527 Eigenvalues --- 0.37845 0.40603 0.43606 0.44687 0.51374 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.39811019D-06. DIIS coeffs: 1.08206 -0.07006 -0.02001 0.00800 Iteration 1 RMS(Cart)= 0.00043133 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02750 0.00074 -0.00002 0.00004 0.00002 2.02752 R2 2.03001 0.00064 -0.00001 0.00004 0.00003 2.03004 R3 2.61012 0.00120 -0.00005 0.00006 0.00001 2.61012 R4 5.26594 -0.00145 -0.00013 0.00010 -0.00003 5.26592 R5 4.15740 -0.00332 0.00000 0.00000 0.00000 4.15740 R6 4.90813 -0.00114 0.00005 0.00036 0.00041 4.90854 R7 4.74774 -0.00133 0.00009 -0.00025 -0.00016 4.74758 R8 5.37491 -0.00036 -0.00015 0.00006 -0.00009 5.37482 R9 4.74833 -0.00134 0.00001 -0.00051 -0.00050 4.74783 R10 4.90808 -0.00114 0.00005 0.00038 0.00043 4.90851 R11 2.61051 0.00115 -0.00007 -0.00009 -0.00016 2.61035 R12 2.03333 0.00000 0.00002 -0.00001 0.00001 2.03333 R13 5.26653 -0.00148 -0.00012 -0.00038 -0.00050 5.26603 R14 5.37683 -0.00038 -0.00025 -0.00081 -0.00106 5.37577 R15 5.56447 -0.00058 -0.00018 -0.00010 -0.00028 5.56419 R16 5.26545 -0.00145 -0.00011 0.00044 0.00032 5.26578 R17 5.37370 -0.00034 -0.00004 0.00074 0.00069 5.37439 R18 2.03003 0.00064 0.00000 0.00003 0.00003 2.03006 R19 2.02757 0.00072 -0.00002 -0.00003 -0.00005 2.02752 R20 4.15742 -0.00333 0.00000 0.00000 0.00000 4.15742 R21 4.74836 -0.00134 -0.00007 0.00008 0.00001 4.74837 R22 4.90886 -0.00115 0.00004 -0.00015 -0.00011 4.90875 R23 5.26652 -0.00148 -0.00015 -0.00026 -0.00040 5.26612 R24 4.90866 -0.00115 0.00004 0.00001 0.00006 4.90872 R25 4.74848 -0.00134 -0.00004 0.00000 -0.00004 4.74844 R26 5.37693 -0.00038 -0.00025 -0.00075 -0.00099 5.37594 R27 2.02757 0.00072 -0.00002 -0.00004 -0.00006 2.02751 R28 2.03004 0.00064 0.00000 0.00003 0.00003 2.03006 R29 2.61053 0.00114 -0.00007 -0.00012 -0.00019 2.61035 R30 2.61012 0.00120 -0.00006 0.00008 0.00002 2.61014 R31 2.03332 0.00000 0.00002 -0.00001 0.00001 2.03333 R32 2.02999 0.00064 -0.00001 0.00006 0.00005 2.03004 R33 2.02746 0.00075 -0.00002 0.00007 0.00005 2.02751 A1 2.00711 0.00003 0.00003 0.00002 0.00004 2.00715 A2 2.09052 -0.00037 -0.00001 -0.00008 -0.00008 2.09043 A3 2.09507 -0.00054 -0.00002 0.00001 -0.00002 2.09505 A4 2.12891 -0.00029 -0.00003 0.00004 0.00002 2.12892 A5 2.06126 0.00008 0.00001 -0.00002 -0.00001 2.06125 A6 2.06115 0.00009 0.00001 0.00002 0.00004 2.06119 A7 2.09488 -0.00054 -0.00001 0.00007 0.00006 2.09494 A8 2.09042 -0.00038 0.00000 -0.00003 -0.00003 2.09039 A9 2.00704 0.00003 0.00003 0.00002 0.00005 2.00709 A10 2.00700 0.00003 0.00004 0.00004 0.00008 2.00708 A11 2.09044 -0.00038 0.00000 -0.00006 -0.00006 2.09038 A12 2.09488 -0.00054 -0.00001 0.00007 0.00006 2.09494 A13 2.12883 -0.00028 -0.00002 0.00008 0.00006 2.12889 A14 2.06118 0.00008 0.00001 0.00000 0.00001 2.06119 A15 2.06131 0.00008 0.00001 -0.00004 -0.00003 2.06128 A16 2.09512 -0.00054 -0.00003 -0.00001 -0.00004 2.09508 A17 2.09041 -0.00037 0.00000 0.00000 0.00000 2.09040 A18 2.00718 0.00003 0.00002 -0.00002 0.00000 2.00718 D1 0.48869 0.00154 -0.00009 0.00000 -0.00009 0.48860 D2 -2.92669 0.00105 -0.00010 0.00020 0.00010 -2.92659 D3 -3.11907 -0.00057 -0.00009 -0.00013 -0.00022 -3.11928 D4 -0.25126 -0.00106 -0.00010 0.00007 -0.00003 -0.25129 D5 3.11912 0.00057 0.00009 0.00009 0.00018 3.11930 D6 -0.48952 -0.00156 0.00013 0.00025 0.00038 -0.48913 D7 0.25130 0.00107 0.00011 -0.00011 0.00000 0.25129 D8 2.92584 -0.00106 0.00015 0.00006 0.00020 2.92605 D9 -0.48966 -0.00156 0.00017 0.00029 0.00046 -0.48920 D10 2.92570 -0.00106 0.00018 0.00012 0.00030 2.92600 D11 3.11903 0.00057 0.00010 0.00014 0.00024 3.11927 D12 0.25120 0.00107 0.00010 -0.00002 0.00008 0.25128 D13 -3.11920 -0.00057 -0.00009 0.00001 -0.00009 -3.11929 D14 0.48851 0.00155 -0.00005 0.00008 0.00003 0.48854 D15 -0.25140 -0.00106 -0.00010 0.00017 0.00008 -0.25132 D16 -2.92687 0.00105 -0.00006 0.00025 0.00019 -2.92667 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001173 0.001800 YES RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-1.501977D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 -DE/DX = 0.0007 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0006 ! ! R3 R(1,4) 1.3812 -DE/DX = 0.0012 ! ! R4 R(1,12) 2.7866 -DE/DX = -0.0015 ! ! R5 R(1,13) 2.2 -DE/DX = -0.0033 ! ! R6 R(1,15) 2.5973 -DE/DX = -0.0011 ! ! R7 R(1,16) 2.5124 -DE/DX = -0.0013 ! ! R8 R(2,12) 2.8443 -DE/DX = -0.0004 ! ! R9 R(2,13) 2.5127 -DE/DX = -0.0013 ! ! R10 R(3,13) 2.5972 -DE/DX = -0.0011 ! ! R11 R(4,5) 1.3814 -DE/DX = 0.0011 ! ! R12 R(4,6) 1.076 -DE/DX = 0.0 ! ! R13 R(4,9) 2.7869 -DE/DX = -0.0015 ! ! R14 R(4,10) 2.8453 -DE/DX = -0.0004 ! ! R15 R(4,12) 2.9446 -DE/DX = -0.0006 ! ! R16 R(4,13) 2.7864 -DE/DX = -0.0014 ! ! R17 R(4,16) 2.8436 -DE/DX = -0.0003 ! ! R18 R(5,7) 1.0742 -DE/DX = 0.0006 ! ! R19 R(5,8) 1.0729 -DE/DX = 0.0007 ! ! R20 R(5,9) 2.2 -DE/DX = -0.0033 ! ! R21 R(5,10) 2.5127 -DE/DX = -0.0013 ! ! R22 R(5,11) 2.5977 -DE/DX = -0.0012 ! ! R23 R(5,12) 2.7869 -DE/DX = -0.0015 ! ! R24 R(7,9) 2.5976 -DE/DX = -0.0012 ! ! R25 R(8,9) 2.5128 -DE/DX = -0.0013 ! ! R26 R(8,12) 2.8453 -DE/DX = -0.0004 ! ! R27 R(9,10) 1.0729 -DE/DX = 0.0007 ! ! R28 R(9,11) 1.0742 -DE/DX = 0.0006 ! ! R29 R(9,12) 1.3814 -DE/DX = 0.0011 ! ! R30 R(12,13) 1.3812 -DE/DX = 0.0012 ! ! R31 R(12,14) 1.076 -DE/DX = 0.0 ! ! R32 R(13,15) 1.0742 -DE/DX = 0.0006 ! ! R33 R(13,16) 1.0729 -DE/DX = 0.0007 ! ! A1 A(2,1,3) 114.9989 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7778 -DE/DX = -0.0004 ! ! A3 A(3,1,4) 120.0385 -DE/DX = -0.0005 ! ! A4 A(1,4,5) 121.9774 -DE/DX = -0.0003 ! ! A5 A(1,4,6) 118.1014 -DE/DX = 0.0001 ! ! A6 A(5,4,6) 118.0953 -DE/DX = 0.0001 ! ! A7 A(4,5,7) 120.028 -DE/DX = -0.0005 ! ! A8 A(4,5,8) 119.772 -DE/DX = -0.0004 ! ! A9 A(7,5,8) 114.9947 -DE/DX = 0.0 ! ! A10 A(10,9,11) 114.9928 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.7732 -DE/DX = -0.0004 ! ! A12 A(11,9,12) 120.0277 -DE/DX = -0.0005 ! ! A13 A(9,12,13) 121.9727 -DE/DX = -0.0003 ! ! A14 A(9,12,14) 118.097 -DE/DX = 0.0001 ! ! A15 A(13,12,14) 118.1043 -DE/DX = 0.0001 ! ! A16 A(12,13,15) 120.0416 -DE/DX = -0.0005 ! ! A17 A(12,13,16) 119.7715 -DE/DX = -0.0004 ! ! A18 A(15,13,16) 115.0027 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 27.9998 -DE/DX = 0.0015 ! ! D2 D(2,1,4,6) -167.6869 -DE/DX = 0.001 ! ! D3 D(3,1,4,5) -178.7093 -DE/DX = -0.0006 ! ! D4 D(3,1,4,6) -14.3961 -DE/DX = -0.0011 ! ! D5 D(1,4,5,7) 178.7124 -DE/DX = 0.0006 ! ! D6 D(1,4,5,8) -28.0473 -DE/DX = -0.0016 ! ! D7 D(6,4,5,7) 14.3982 -DE/DX = 0.0011 ! ! D8 D(6,4,5,8) 167.6385 -DE/DX = -0.0011 ! ! D9 D(10,9,12,13) -28.0554 -DE/DX = -0.0016 ! ! D10 D(10,9,12,14) 167.6303 -DE/DX = -0.0011 ! ! D11 D(11,9,12,13) 178.7073 -DE/DX = 0.0006 ! ! D12 D(11,9,12,14) 14.3929 -DE/DX = 0.0011 ! ! D13 D(9,12,13,15) -178.7172 -DE/DX = -0.0006 ! ! D14 D(9,12,13,16) 27.9896 -DE/DX = 0.0015 ! ! D15 D(14,12,13,15) -14.4039 -DE/DX = -0.0011 ! ! D16 D(14,12,13,16) -167.6971 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644717 0.602310 -0.002904 2 1 0 -1.718906 -0.460733 0.121855 3 1 0 -2.563555 1.141015 0.136788 4 6 0 -0.434253 1.234471 0.204232 5 6 0 0.771193 0.588014 0.011042 6 1 0 -0.428274 2.308337 0.271547 7 1 0 1.694530 1.116044 0.161489 8 1 0 0.831502 -0.475762 0.137353 9 6 0 0.783365 0.479539 -2.186260 10 1 0 0.858369 1.542483 -2.311710 11 1 0 1.701766 -0.059912 -2.326062 12 6 0 -0.427695 -0.151903 -2.393565 13 6 0 -1.632493 0.495289 -2.200269 14 1 0 -0.434281 -1.225748 -2.461091 15 1 0 -2.556327 -0.031804 -2.350817 16 1 0 -1.691815 1.559192 -2.325465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072907 0.000000 3 H 1.074235 1.810870 0.000000 4 C 1.381215 2.128575 2.132419 0.000000 5 C 2.415992 2.704208 3.382627 1.381422 0.000000 6 H 2.113194 3.058740 2.437259 1.075991 2.113314 7 H 3.382532 3.760232 4.258231 2.132504 1.074245 8 H 2.704362 2.550499 3.760370 2.128733 1.072945 9 C 3.267674 3.531694 4.127466 2.786927 2.200012 10 H 3.532698 4.071543 4.226806 2.845296 2.512726 11 H 4.127293 4.225393 5.069597 3.555332 2.597659 12 C 2.786618 2.844281 3.554747 2.944592 2.786924 13 C 2.200004 2.512708 2.597244 2.786358 3.267446 14 H 3.293878 2.984479 4.109057 3.627206 3.294594 15 H 2.597273 2.645630 2.750224 3.554563 4.127341 16 H 2.512396 3.173359 2.645278 2.843637 3.531127 6 7 8 9 10 6 H 0.000000 7 H 2.437206 0.000000 8 H 3.058799 1.810868 0.000000 9 C 3.294447 2.597553 2.512786 0.000000 10 H 2.985833 2.645322 3.173633 1.072946 0.000000 11 H 4.110139 2.751515 2.645506 1.074249 1.810854 12 C 3.627065 3.555254 2.845349 1.381434 2.128757 13 C 3.293503 4.127024 3.532519 2.415950 2.704336 14 H 4.467338 4.110202 2.986068 2.113339 3.058818 15 H 4.108730 5.069420 4.226757 3.382616 3.760327 16 H 2.983660 4.224767 4.071074 2.703986 2.550276 11 12 13 14 15 11 H 0.000000 12 C 2.132515 0.000000 13 C 3.382507 1.381217 0.000000 14 H 2.437233 1.075986 2.113223 0.000000 15 H 4.258257 2.132446 1.074226 2.437363 0.000000 16 H 3.760038 2.128493 1.072885 3.058705 1.810882 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070834 -1.207504 0.254014 2 1 0 -0.895491 -1.274444 1.310377 3 1 0 -1.358699 -2.128718 -0.217663 4 6 0 -1.440350 0.000354 -0.304817 5 6 0 -1.069918 1.208488 0.253323 6 1 0 -1.803495 0.000216 -1.317676 7 1 0 -1.357262 2.129512 -0.219064 8 1 0 -0.895287 1.276055 1.309803 9 6 0 1.070968 1.207661 -0.253289 10 1 0 0.896321 1.275413 -1.309755 11 1 0 1.359144 2.128441 0.219078 12 6 0 1.440445 -0.000799 0.304810 13 6 0 1.069709 -1.208289 -0.254013 14 1 0 1.803784 -0.001269 1.317593 15 1 0 1.356887 -2.129815 0.217451 16 1 0 0.893976 -1.274862 -1.310312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617090 3.6638353 2.3300549 ********************************************************************** 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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65312 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52960 -0.51245 -0.50423 -0.49622 Alpha occ. eigenvalues -- -0.47969 -0.30272 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16894 0.28179 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31970 0.32723 0.32984 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38746 0.41750 0.53952 0.53997 Alpha virt. eigenvalues -- 0.58236 0.58631 0.87531 0.88082 0.88580 Alpha virt. eigenvalues -- 0.93209 0.98206 0.99650 1.06221 1.07157 Alpha virt. eigenvalues -- 1.07220 1.08350 1.11643 1.13240 1.18319 Alpha virt. eigenvalues -- 1.24299 1.30015 1.30330 1.31630 1.33880 Alpha virt. eigenvalues -- 1.34740 1.38112 1.40394 1.41094 1.43296 Alpha virt. eigenvalues -- 1.46203 1.51037 1.60784 1.64796 1.65631 Alpha virt. eigenvalues -- 1.75797 1.86355 1.97257 2.23369 2.26210 Alpha virt. eigenvalues -- 2.66228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304221 0.397107 0.389709 0.441378 -0.106004 -0.040913 2 H 0.397107 0.469670 -0.023620 -0.051649 0.000587 0.002195 3 H 0.389709 -0.023620 0.470934 -0.046114 0.003064 -0.002139 4 C 0.441378 -0.051649 -0.046114 5.272732 0.441229 0.405896 5 C -0.106004 0.000587 0.003064 0.441229 5.304026 -0.040898 6 H -0.040913 0.002195 -0.002139 0.405896 -0.040898 0.464222 7 H 0.003066 -0.000016 -0.000058 -0.046115 0.389700 -0.002140 8 H 0.000588 0.001811 -0.000016 -0.051645 0.397086 0.002194 9 C -0.016856 0.000323 0.000124 -0.036267 0.096548 0.000134 10 H 0.000321 0.000002 -0.000005 -0.003738 -0.011852 0.000265 11 H 0.000124 -0.000005 0.000000 0.000512 -0.006577 -0.000007 12 C -0.036292 -0.003745 0.000513 -0.038464 -0.036270 0.000026 13 C 0.096258 -0.011849 -0.006581 -0.036324 -0.016863 0.000130 14 H 0.000129 0.000266 -0.000007 0.000026 0.000135 0.000003 15 H -0.006580 -0.000246 -0.000047 0.000513 0.000124 -0.000007 16 H -0.011863 0.000524 -0.000246 -0.003752 0.000323 0.000267 7 8 9 10 11 12 1 C 0.003066 0.000588 -0.016856 0.000321 0.000124 -0.036292 2 H -0.000016 0.001811 0.000323 0.000002 -0.000005 -0.003745 3 H -0.000058 -0.000016 0.000124 -0.000005 0.000000 0.000513 4 C -0.046115 -0.051645 -0.036267 -0.003738 0.000512 -0.038464 5 C 0.389700 0.397086 0.096548 -0.011852 -0.006577 -0.036270 6 H -0.002140 0.002194 0.000134 0.000265 -0.000007 0.000026 7 H 0.470997 -0.023629 -0.006582 -0.000246 -0.000047 0.000512 8 H -0.023629 0.469728 -0.011848 0.000523 -0.000245 -0.003736 9 C -0.006582 -0.011848 5.304013 0.397086 0.389698 0.441230 10 H -0.000246 0.000523 0.397086 0.469731 -0.023633 -0.051641 11 H -0.000047 -0.000245 0.389698 -0.023633 0.471000 -0.046113 12 C 0.000512 -0.003736 0.441230 -0.051641 -0.046113 5.272717 13 C 0.000124 0.000322 -0.106016 0.000587 0.003066 0.441378 14 H -0.000007 0.000264 -0.040893 0.002194 -0.002140 0.405894 15 H 0.000000 -0.000005 0.003064 -0.000016 -0.000058 -0.046105 16 H -0.000005 0.000002 0.000588 0.001812 -0.000016 -0.051665 13 14 15 16 1 C 0.096258 0.000129 -0.006580 -0.011863 2 H -0.011849 0.000266 -0.000246 0.000524 3 H -0.006581 -0.000007 -0.000047 -0.000246 4 C -0.036324 0.000026 0.000513 -0.003752 5 C -0.016863 0.000135 0.000124 0.000323 6 H 0.000130 0.000003 -0.000007 0.000267 7 H 0.000124 -0.000007 0.000000 -0.000005 8 H 0.000322 0.000264 -0.000005 0.000002 9 C -0.106016 -0.040893 0.003064 0.000588 10 H 0.000587 0.002194 -0.000016 0.001812 11 H 0.003066 -0.002140 -0.000058 -0.000016 12 C 0.441378 0.405894 -0.046105 -0.051665 13 C 5.304231 -0.040907 0.389712 0.397117 14 H -0.040907 0.464210 -0.002138 0.002195 15 H 0.389712 -0.002138 0.470912 -0.023615 16 H 0.397117 0.002195 -0.023615 0.469682 Mulliken atomic charges: 1 1 C -0.414393 2 H 0.218645 3 H 0.214491 4 C -0.248218 5 C -0.414357 6 H 0.210773 7 H 0.214448 8 H 0.218607 9 C -0.414346 10 H 0.218610 11 H 0.214443 12 C -0.248239 13 C -0.414385 14 H 0.210776 15 H 0.214493 16 H 0.218652 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018743 4 C -0.037445 5 C 0.018698 9 C 0.018707 12 C -0.037462 13 C 0.018760 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0009 Z= -0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9771 YY= -35.6211 ZZ= -36.6085 XY= 0.0040 XZ= 1.9060 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2415 YY= 3.1144 ZZ= 2.1271 XY= 0.0040 XZ= 1.9060 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0091 ZZZ= 0.0002 XYY= 0.0001 XXY= 0.0028 XXZ= 0.0019 XZZ= -0.0010 YZZ= 0.0021 YYZ= 0.0000 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9150 YYYY= -307.7673 ZZZZ= -87.0870 XXXY= 0.0286 XXXZ= 13.5708 YYYX= 0.0081 YYYZ= -0.0059 ZZZX= 2.5955 ZZZY= -0.0024 XXYY= -116.4201 XXZZ= -78.7499 YYZZ= -68.7577 XXYZ= -0.0030 YYXZ= 4.1296 ZZXY= 0.0024 N-N= 2.277199570519D+02 E-N=-9.937126059928D+02 KE= 2.311157831744D+02 1|1|UNPC-CH-LAPTOP-19|FOpt|RHF|3-21G|C6H10|PB307|18-Mar-2010|0||# opt= modredundant hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1 .6447169815,0.6023098126,-0.0029039399|H,-1.718905662,-0.460733056,0.1 218545033|H,-2.5635553482,1.1410145525,0.1367882978|C,-0.4342531892,1. 2344705469,0.2042316216|C,0.7711928752,0.588014428,0.0110423855|H,-0.4 282738322,2.308337428,0.2715467912|H,1.6945304114,1.1160438241,0.16148 90782|H,0.8315022758,-0.4757615825,0.1373533166|C,0.7833649518,0.47953 93922,-2.1862595808|H,0.8583694023,1.5424833433,-2.3117101194|H,1.7017 655606,-0.0599118028,-2.3260618176|C,-0.4276949883,-0.1519028747,-2.39 35650471|C,-1.6324932101,0.4952892908,-2.2002690771|H,-0.4342814159,-1 .2257482016,-2.4610910848|H,-2.5563269778,-0.0318040014,-2.3508166178| H,-1.691814692,1.5591919006,-2.3254652798||Version=IA32W-G09RevA.02|St ate=1-A|HF=-231.6151849|RMSD=7.984e-009|RMSF=3.259e-003|Dipole=-0.0003 492,0.0000303,0.0000227|Quadrupole=2.315302,1.9149005,-4.2302025,-0.00 08622,0.035992,-0.2648099|PG=C01 [X(C6H10)]||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 18 23:34:15 2010.