Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556354/Gau-19244.inp" -scrdir="/scratch/webmo-13362/556354/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19245. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C10H18O isoborneol ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 C 6 B6 5 A5 1 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 6 B9 5 A8 1 D7 0 H 6 B10 5 A9 1 D8 0 H 5 B11 1 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 4 B13 3 A12 2 D11 0 O 3 B14 2 A13 1 D12 0 H 15 B15 3 A14 2 D13 0 H 3 B16 2 A15 1 D14 0 C 2 B17 1 A16 5 D15 0 H 18 B18 2 A17 1 D16 0 H 18 B19 2 A18 1 D17 0 H 18 B20 2 A19 1 D18 0 C 1 B21 2 A20 3 D19 0 H 22 B22 1 A21 2 D20 0 H 22 B23 1 A22 2 D21 0 H 22 B24 1 A23 2 D22 0 C 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 26 B27 1 A26 2 D25 0 H 26 B28 1 A27 2 D26 0 Variables: B1 1.55164 B2 1.5522 B3 1.54197 B4 1.54663 B5 1.5453 B6 1.54208 B7 1.11445 B8 1.11516 B9 1.11521 B10 1.11526 B11 1.11621 B12 1.11431 B13 1.11522 B14 1.40783 B15 0.94214 B16 1.11725 B17 1.52828 B18 1.1129 B19 1.11309 B20 1.11356 B21 1.54446 B22 1.11357 B23 1.11376 B24 1.1099 B25 1.54228 B26 1.1137 B27 1.11342 B28 1.1084 A1 104.85563 A2 102.87668 A3 91.33197 A4 103.59391 A5 102.49518 A6 111.61655 A7 112.44442 A8 111.29636 A9 112.15486 A10 114.78727 A11 112.60843 A12 112.24977 A13 112.46691 A14 107.27673 A15 112.10892 A16 116.36054 A17 111.56317 A18 111.2663 A19 110.4627 A20 115.5285 A21 110.81311 A22 110.44545 A23 115.62343 A24 116.45491 A25 110.42056 A26 110.88927 A27 115.61701 D1 -31.66831 D2 52.65389 D3 55.83956 D4 -35.42196 D5 118.40798 D6 -122.6799 D7 84.19285 D8 -156.20955 D9 -179.96848 D10 115.15264 D11 -124.66935 D12 88.82685 D13 171.89581 D14 -152.09016 D15 -179.73333 D16 -59.68817 D17 60.40916 D18 -179.85572 D19 170.2509 D20 71.63294 D21 -169.24636 D22 -49.10806 D23 -65.29594 D24 172.70649 D25 -68.1085 D26 53.10037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5516 estimate D2E/DX2 ! ! R2 R(1,5) 1.5466 estimate D2E/DX2 ! ! R3 R(1,22) 1.5445 estimate D2E/DX2 ! ! R4 R(1,26) 1.5423 estimate D2E/DX2 ! ! R5 R(2,3) 1.5522 estimate D2E/DX2 ! ! R6 R(2,7) 1.5516 estimate D2E/DX2 ! ! R7 R(2,18) 1.5283 estimate D2E/DX2 ! ! R8 R(3,4) 1.542 estimate D2E/DX2 ! ! R9 R(3,15) 1.4078 estimate D2E/DX2 ! ! R10 R(3,17) 1.1173 estimate D2E/DX2 ! ! R11 R(4,5) 1.5456 estimate D2E/DX2 ! ! R12 R(4,13) 1.1143 estimate D2E/DX2 ! ! R13 R(4,14) 1.1152 estimate D2E/DX2 ! ! R14 R(5,6) 1.5453 estimate D2E/DX2 ! ! R15 R(5,12) 1.1162 estimate D2E/DX2 ! ! R16 R(6,7) 1.5421 estimate D2E/DX2 ! ! R17 R(6,10) 1.1152 estimate D2E/DX2 ! ! R18 R(6,11) 1.1153 estimate D2E/DX2 ! ! R19 R(7,8) 1.1144 estimate D2E/DX2 ! ! R20 R(7,9) 1.1152 estimate D2E/DX2 ! ! R21 R(15,16) 0.9421 estimate D2E/DX2 ! ! R22 R(18,19) 1.1129 estimate D2E/DX2 ! ! R23 R(18,20) 1.1131 estimate D2E/DX2 ! ! R24 R(18,21) 1.1136 estimate D2E/DX2 ! ! R25 R(22,23) 1.1136 estimate D2E/DX2 ! ! R26 R(22,24) 1.1138 estimate D2E/DX2 ! ! R27 R(22,25) 1.1099 estimate D2E/DX2 ! ! R28 R(26,27) 1.1137 estimate D2E/DX2 ! ! R29 R(26,28) 1.1134 estimate D2E/DX2 ! ! R30 R(26,29) 1.1084 estimate D2E/DX2 ! ! A1 A(2,1,5) 91.332 estimate D2E/DX2 ! ! A2 A(2,1,22) 115.5285 estimate D2E/DX2 ! ! A3 A(2,1,26) 116.4549 estimate D2E/DX2 ! ! A4 A(5,1,22) 114.0725 estimate D2E/DX2 ! ! A5 A(5,1,26) 114.1514 estimate D2E/DX2 ! ! A6 A(22,1,26) 105.3701 estimate D2E/DX2 ! ! A7 A(1,2,3) 104.8556 estimate D2E/DX2 ! ! A8 A(1,2,7) 102.6132 estimate D2E/DX2 ! ! A9 A(1,2,18) 116.3605 estimate D2E/DX2 ! ! A10 A(3,2,7) 104.5094 estimate D2E/DX2 ! ! A11 A(3,2,18) 114.503 estimate D2E/DX2 ! ! A12 A(7,2,18) 112.6238 estimate D2E/DX2 ! ! A13 A(2,3,4) 102.8767 estimate D2E/DX2 ! ! A14 A(2,3,15) 112.4669 estimate D2E/DX2 ! ! A15 A(2,3,17) 112.1089 estimate D2E/DX2 ! ! A16 A(4,3,15) 111.8386 estimate D2E/DX2 ! ! A17 A(4,3,17) 111.929 estimate D2E/DX2 ! ! A18 A(15,3,17) 105.8027 estimate D2E/DX2 ! ! A19 A(3,4,5) 102.1494 estimate D2E/DX2 ! ! A20 A(3,4,13) 112.6084 estimate D2E/DX2 ! ! A21 A(3,4,14) 112.2498 estimate D2E/DX2 ! ! A22 A(5,4,13) 111.3074 estimate D2E/DX2 ! ! A23 A(5,4,14) 112.1623 estimate D2E/DX2 ! ! A24 A(13,4,14) 106.4957 estimate D2E/DX2 ! ! A25 A(1,5,4) 103.9355 estimate D2E/DX2 ! ! A26 A(1,5,6) 103.5939 estimate D2E/DX2 ! ! A27 A(1,5,12) 114.7873 estimate D2E/DX2 ! ! A28 A(4,5,6) 106.8178 estimate D2E/DX2 ! ! A29 A(4,5,12) 113.2992 estimate D2E/DX2 ! ! A30 A(6,5,12) 113.4133 estimate D2E/DX2 ! ! A31 A(5,6,7) 102.4952 estimate D2E/DX2 ! ! A32 A(5,6,10) 111.2964 estimate D2E/DX2 ! ! A33 A(5,6,11) 112.1549 estimate D2E/DX2 ! ! A34 A(7,6,10) 111.7734 estimate D2E/DX2 ! ! A35 A(7,6,11) 112.4109 estimate D2E/DX2 ! ! A36 A(10,6,11) 106.8124 estimate D2E/DX2 ! ! A37 A(2,7,6) 102.6356 estimate D2E/DX2 ! ! A38 A(2,7,8) 111.6969 estimate D2E/DX2 ! ! A39 A(2,7,9) 112.6683 estimate D2E/DX2 ! ! A40 A(6,7,8) 111.6166 estimate D2E/DX2 ! ! A41 A(6,7,9) 112.4444 estimate D2E/DX2 ! ! A42 A(8,7,9) 105.9483 estimate D2E/DX2 ! ! A43 A(3,15,16) 107.2767 estimate D2E/DX2 ! ! A44 A(2,18,19) 111.5632 estimate D2E/DX2 ! ! A45 A(2,18,20) 111.2663 estimate D2E/DX2 ! ! A46 A(2,18,21) 110.4627 estimate D2E/DX2 ! ! A47 A(19,18,20) 107.5365 estimate D2E/DX2 ! ! A48 A(19,18,21) 108.022 estimate D2E/DX2 ! ! A49 A(20,18,21) 107.8334 estimate D2E/DX2 ! ! A50 A(1,22,23) 110.8131 estimate D2E/DX2 ! ! A51 A(1,22,24) 110.4454 estimate D2E/DX2 ! ! A52 A(1,22,25) 115.6234 estimate D2E/DX2 ! ! A53 A(23,22,24) 107.5849 estimate D2E/DX2 ! ! A54 A(23,22,25) 106.0904 estimate D2E/DX2 ! ! A55 A(24,22,25) 105.8506 estimate D2E/DX2 ! ! A56 A(1,26,27) 110.4206 estimate D2E/DX2 ! ! A57 A(1,26,28) 110.8893 estimate D2E/DX2 ! ! A58 A(1,26,29) 115.617 estimate D2E/DX2 ! ! A59 A(27,26,28) 107.6103 estimate D2E/DX2 ! ! A60 A(27,26,29) 105.4636 estimate D2E/DX2 ! ! A61 A(28,26,29) 106.4008 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 52.6539 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -56.3097 estimate D2E/DX2 ! ! D3 D(5,1,2,18) -179.7333 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 170.2509 estimate D2E/DX2 ! ! D5 D(22,1,2,7) 61.2873 estimate D2E/DX2 ! ! D6 D(22,1,2,18) -62.1363 estimate D2E/DX2 ! ! D7 D(26,1,2,3) -65.2959 estimate D2E/DX2 ! ! D8 D(26,1,2,7) -174.2595 estimate D2E/DX2 ! ! D9 D(26,1,2,18) 62.3168 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -55.6725 estimate D2E/DX2 ! ! D11 D(2,1,5,6) 55.8396 estimate D2E/DX2 ! ! D12 D(2,1,5,12) -179.9685 estimate D2E/DX2 ! ! D13 D(22,1,5,4) -174.523 estimate D2E/DX2 ! ! D14 D(22,1,5,6) -63.0109 estimate D2E/DX2 ! ! D15 D(22,1,5,12) 61.181 estimate D2E/DX2 ! ! D16 D(26,1,5,4) 64.2473 estimate D2E/DX2 ! ! D17 D(26,1,5,6) 175.7594 estimate D2E/DX2 ! ! D18 D(26,1,5,12) -60.0487 estimate D2E/DX2 ! ! D19 D(2,1,22,23) 71.6329 estimate D2E/DX2 ! ! D20 D(2,1,22,24) -169.2464 estimate D2E/DX2 ! ! D21 D(2,1,22,25) -49.1081 estimate D2E/DX2 ! ! D22 D(5,1,22,23) 175.6124 estimate D2E/DX2 ! ! D23 D(5,1,22,24) -65.2669 estimate D2E/DX2 ! ! D24 D(5,1,22,25) 54.8714 estimate D2E/DX2 ! ! D25 D(26,1,22,23) -58.4043 estimate D2E/DX2 ! ! D26 D(26,1,22,24) 60.7164 estimate D2E/DX2 ! ! D27 D(26,1,22,25) -179.1454 estimate D2E/DX2 ! ! D28 D(2,1,26,27) 172.7065 estimate D2E/DX2 ! ! D29 D(2,1,26,28) -68.1085 estimate D2E/DX2 ! ! D30 D(2,1,26,29) 53.1004 estimate D2E/DX2 ! ! D31 D(5,1,26,27) 68.1356 estimate D2E/DX2 ! ! D32 D(5,1,26,28) -172.6794 estimate D2E/DX2 ! ! D33 D(5,1,26,29) -51.4705 estimate D2E/DX2 ! ! D34 D(22,1,26,27) -57.799 estimate D2E/DX2 ! ! D35 D(22,1,26,28) 61.386 estimate D2E/DX2 ! ! D36 D(22,1,26,29) -177.4051 estimate D2E/DX2 ! ! D37 D(1,2,3,4) -31.6683 estimate D2E/DX2 ! ! D38 D(1,2,3,15) 88.8268 estimate D2E/DX2 ! ! D39 D(1,2,3,17) -152.0902 estimate D2E/DX2 ! ! D40 D(7,2,3,4) 75.9099 estimate D2E/DX2 ! ! D41 D(7,2,3,15) -163.595 estimate D2E/DX2 ! ! D42 D(7,2,3,17) -44.512 estimate D2E/DX2 ! ! D43 D(18,2,3,4) -160.4046 estimate D2E/DX2 ! ! D44 D(18,2,3,15) -39.9095 estimate D2E/DX2 ! ! D45 D(18,2,3,17) 79.1735 estimate D2E/DX2 ! ! D46 D(1,2,7,6) 37.4763 estimate D2E/DX2 ! ! D47 D(1,2,7,8) -82.2279 estimate D2E/DX2 ! ! D48 D(1,2,7,9) 158.6509 estimate D2E/DX2 ! ! D49 D(3,2,7,6) -71.7494 estimate D2E/DX2 ! ! D50 D(3,2,7,8) 168.5465 estimate D2E/DX2 ! ! D51 D(3,2,7,9) 49.4252 estimate D2E/DX2 ! ! D52 D(18,2,7,6) 163.363 estimate D2E/DX2 ! ! D53 D(18,2,7,8) 43.6588 estimate D2E/DX2 ! ! D54 D(18,2,7,9) -75.4624 estimate D2E/DX2 ! ! D55 D(1,2,18,19) -59.6882 estimate D2E/DX2 ! ! D56 D(1,2,18,20) 60.4092 estimate D2E/DX2 ! ! D57 D(1,2,18,21) -179.8557 estimate D2E/DX2 ! ! D58 D(3,2,18,19) 63.0174 estimate D2E/DX2 ! ! D59 D(3,2,18,20) -176.8852 estimate D2E/DX2 ! ! D60 D(3,2,18,21) -57.1501 estimate D2E/DX2 ! ! D61 D(7,2,18,19) -177.7578 estimate D2E/DX2 ! ! D62 D(7,2,18,20) -57.6604 estimate D2E/DX2 ! ! D63 D(7,2,18,21) 62.0747 estimate D2E/DX2 ! ! D64 D(2,3,4,5) -4.3385 estimate D2E/DX2 ! ! D65 D(2,3,4,13) 115.1526 estimate D2E/DX2 ! ! D66 D(2,3,4,14) -124.6693 estimate D2E/DX2 ! ! D67 D(15,3,4,5) -125.2644 estimate D2E/DX2 ! ! D68 D(15,3,4,13) -5.7732 estimate D2E/DX2 ! ! D69 D(15,3,4,14) 114.4048 estimate D2E/DX2 ! ! D70 D(17,3,4,5) 116.2069 estimate D2E/DX2 ! ! D71 D(17,3,4,13) -124.3019 estimate D2E/DX2 ! ! D72 D(17,3,4,14) -4.1239 estimate D2E/DX2 ! ! D73 D(2,3,15,16) 171.8958 estimate D2E/DX2 ! ! D74 D(4,3,15,16) -72.9201 estimate D2E/DX2 ! ! D75 D(17,3,15,16) 49.1905 estimate D2E/DX2 ! ! D76 D(3,4,5,1) 39.2845 estimate D2E/DX2 ! ! D77 D(3,4,5,6) -69.8621 estimate D2E/DX2 ! ! D78 D(3,4,5,12) 164.5367 estimate D2E/DX2 ! ! D79 D(13,4,5,1) -81.1172 estimate D2E/DX2 ! ! D80 D(13,4,5,6) 169.7362 estimate D2E/DX2 ! ! D81 D(13,4,5,12) 44.135 estimate D2E/DX2 ! ! D82 D(14,4,5,1) 159.6762 estimate D2E/DX2 ! ! D83 D(14,4,5,6) 50.5296 estimate D2E/DX2 ! ! D84 D(14,4,5,12) -75.0716 estimate D2E/DX2 ! ! D85 D(1,5,6,7) -35.422 estimate D2E/DX2 ! ! D86 D(1,5,6,10) 84.1928 estimate D2E/DX2 ! ! D87 D(1,5,6,11) -156.2095 estimate D2E/DX2 ! ! D88 D(4,5,6,7) 73.964 estimate D2E/DX2 ! ! D89 D(4,5,6,10) -166.4212 estimate D2E/DX2 ! ! D90 D(4,5,6,11) -46.8235 estimate D2E/DX2 ! ! D91 D(12,5,6,7) -160.5037 estimate D2E/DX2 ! ! D92 D(12,5,6,10) -40.8888 estimate D2E/DX2 ! ! D93 D(12,5,6,11) 78.7088 estimate D2E/DX2 ! ! D94 D(5,6,7,2) -1.352 estimate D2E/DX2 ! ! D95 D(5,6,7,8) 118.408 estimate D2E/DX2 ! ! D96 D(5,6,7,9) -122.6799 estimate D2E/DX2 ! ! D97 D(10,6,7,2) -120.6334 estimate D2E/DX2 ! ! D98 D(10,6,7,8) -0.8734 estimate D2E/DX2 ! ! D99 D(10,6,7,9) 118.0387 estimate D2E/DX2 ! ! D100 D(11,6,7,2) 119.2589 estimate D2E/DX2 ! ! D101 D(11,6,7,8) -120.9811 estimate D2E/DX2 ! ! D102 D(11,6,7,9) -2.069 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 174 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.551642 3 6 0 1.500320 0.000000 1.949603 4 6 0 2.160477 -0.789177 0.801099 5 6 0 0.937974 -1.229213 -0.035952 6 6 0 0.182077 -2.287423 0.798776 7 6 0 -0.492048 -1.431968 1.890461 8 1 0 -1.602938 -1.507720 1.843777 9 1 0 -0.206048 -1.752422 2.919589 10 1 0 -0.567594 -2.832544 0.178666 11 1 0 0.868726 -3.056190 1.224591 12 1 0 1.207936 -1.582080 -1.059933 13 1 0 2.859927 -0.164771 0.198957 14 1 0 2.751695 -1.659117 1.171756 15 8 0 2.027169 1.300704 2.061792 16 1 0 2.893118 1.221523 2.424401 17 1 0 1.672248 -0.484511 2.941539 18 6 0 -0.835755 1.084749 2.230227 19 1 0 -0.493191 2.104131 1.943782 20 1 0 -1.909871 1.000954 1.950529 21 1 0 -0.763839 0.995713 3.337890 22 6 0 -1.373548 -0.235996 -0.665600 23 1 0 -2.032029 0.653220 -0.540149 24 1 0 -1.251106 -0.412533 -1.758440 25 1 0 -1.950564 -1.102730 -0.281289 26 6 0 0.577071 1.254409 -0.687075 27 1 0 0.650089 1.096087 -1.787048 28 1 0 -0.079057 2.137682 -0.516700 29 1 0 1.594208 1.553018 -0.363318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551642 0.000000 3 C 2.460063 1.552203 0.000000 4 C 2.435615 2.419458 1.541969 0.000000 5 C 1.546626 2.216126 2.402004 1.545574 0.000000 6 C 2.429712 2.415008 2.880013 2.481696 1.545302 7 C 2.422083 1.551593 2.454294 2.938670 2.407725 8 H 2.870913 2.219904 3.451757 3.970740 3.172882 9 H 3.411369 2.232648 2.631264 3.319079 3.212126 10 H 2.894372 3.198520 3.928841 3.464844 2.209856 11 H 3.405085 3.194049 3.203881 2.643353 2.220722 12 H 2.255115 3.283659 3.412590 2.235949 1.116214 13 H 2.871571 3.167979 2.222711 1.114311 2.209553 14 H 3.420162 3.235554 2.218931 1.115223 2.221027 15 O 3.170525 2.462010 1.407830 2.444324 3.462276 16 H 3.967363 3.259442 1.912443 2.686035 3.985227 17 H 3.418160 2.227774 1.117250 2.216455 3.155819 18 C 2.617075 1.528282 2.590884 3.812010 3.692710 19 H 2.906698 2.196447 2.898533 4.088877 4.132646 20 H 2.907590 2.192858 3.554056 4.592765 4.126739 21 H 3.566006 2.183019 2.836407 4.262953 4.385119 22 C 1.544458 2.618872 3.892826 3.866077 2.593467 23 H 2.201726 2.988549 4.370703 4.632123 3.552279 24 H 2.197171 3.562596 4.635742 4.281588 2.902758 25 H 2.258282 2.894883 4.254585 4.262692 2.901696 26 C 1.542279 2.630287 3.062352 2.982965 2.592796 27 H 2.194895 3.573637 3.985833 3.540340 2.925106 28 H 2.200662 2.975563 3.625847 3.913900 3.549853 29 H 2.255075 2.936058 2.787523 2.676267 2.877260 6 7 8 9 10 6 C 0.000000 7 C 1.542085 0.000000 8 H 2.210484 1.114448 0.000000 9 H 2.221423 1.115164 1.780043 0.000000 10 H 1.115212 2.213044 2.366366 2.968171 0.000000 11 H 1.115262 2.221078 2.981656 2.393318 1.790807 12 H 2.237118 3.408417 4.042039 4.226697 2.500059 13 H 3.469340 3.962665 4.942278 4.395758 4.343423 14 H 2.671483 3.330166 4.408782 3.436841 3.657983 15 O 4.227793 3.720658 4.594828 3.878743 5.230936 16 H 4.722829 4.334219 5.291542 4.323702 5.784057 17 H 3.172151 2.585849 3.602621 2.266291 4.261880 18 C 3.802181 2.562702 2.731082 2.986853 4.430124 19 H 4.588330 3.536501 3.779816 3.988440 5.243275 20 H 4.064013 2.816547 2.529634 3.379818 4.431355 21 H 4.256858 2.839463 3.033749 2.835198 4.967369 22 C 2.961877 2.956491 2.822565 4.064011 2.846824 23 H 3.916933 3.553507 3.246056 4.592505 3.848611 24 H 3.479738 3.863922 3.781426 4.977088 3.174274 25 H 2.667994 2.636696 2.191065 3.702844 2.261951 26 C 3.861133 3.873413 4.334399 4.760498 4.331622 27 H 4.284118 4.606475 5.003882 5.567712 4.558610 28 H 4.623876 4.325204 4.602502 5.192025 5.042355 29 H 4.253653 4.282771 4.945819 4.994431 4.919379 11 12 13 14 15 11 H 0.000000 12 H 2.739912 0.000000 13 H 3.657474 2.514487 0.000000 14 H 2.345246 2.714694 1.786372 0.000000 15 O 4.585348 4.327442 2.512222 3.174530 0.000000 16 H 4.882268 4.779185 2.622120 3.144393 0.942138 17 H 3.194855 4.175168 3.005757 2.382654 2.021612 18 C 4.589547 4.702532 4.398344 4.638854 2.875994 19 H 5.385255 5.050177 4.408598 5.028653 2.647950 20 H 4.970715 5.045361 5.213242 5.423344 3.950001 21 H 4.852754 5.465689 4.932677 4.909098 3.084019 22 C 4.068674 2.937941 4.321440 4.734848 4.622227 23 H 5.028758 3.970405 5.014641 5.582252 4.864814 24 H 4.514541 2.811163 4.559976 5.114923 5.317559 25 H 3.745941 3.288189 4.924554 4.952994 5.204698 26 C 4.724489 2.929621 2.830292 4.083244 3.108247 27 H 5.134119 2.830631 3.227595 4.556581 4.092895 28 H 5.559379 3.973422 3.801458 5.027895 3.432979 29 H 4.928750 3.234705 2.206580 3.743534 2.476344 16 17 18 19 20 16 H 0.000000 17 H 2.160673 0.000000 18 C 3.736430 3.042798 0.000000 19 H 3.532292 3.519334 1.112897 0.000000 20 H 4.831346 4.002534 1.113093 1.795557 0.000000 21 H 3.776082 2.877964 1.113560 1.801493 1.799496 22 C 5.465977 4.727587 3.227910 3.613876 2.943097 23 H 5.776556 5.209438 3.048323 3.262373 2.517800 24 H 6.110719 5.535429 4.280635 4.540317 4.023477 25 H 6.015328 4.888106 3.512204 4.166393 3.067271 26 C 3.878974 4.170143 3.245846 2.964608 3.634017 27 H 4.773177 5.089464 4.283266 4.030178 4.531217 28 H 4.280566 4.679998 3.037576 2.495316 3.275858 29 H 3.093288 3.883259 3.584756 3.159695 4.235237 21 22 23 24 25 21 H 0.000000 22 C 4.232822 0.000000 23 H 4.094483 1.113571 0.000000 24 H 5.309723 1.113758 1.797193 0.000000 25 H 4.348589 1.109896 1.776796 1.774144 0.000000 26 C 4.250330 2.454931 2.681496 2.696062 3.479900 27 H 5.317354 2.669681 2.990760 2.427199 3.723641 28 H 4.078098 2.707809 2.453218 3.069074 3.749430 29 H 4.423790 3.478437 3.740388 3.729017 4.430026 26 27 28 29 26 C 0.000000 27 H 1.113705 0.000000 28 H 1.113420 1.797320 0.000000 29 H 1.108401 1.768376 1.779094 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708487 -0.542387 -0.465532 2 6 0 -0.161243 -0.159043 0.760930 3 6 0 -1.415595 0.529699 0.159624 4 6 0 -0.861110 1.204556 -1.111117 5 6 0 0.651638 0.906312 -1.004136 6 6 0 1.192101 1.752104 0.170809 7 6 0 0.648452 0.999024 1.401801 8 1 0 1.473208 0.617398 2.046885 9 1 0 0.023023 1.649586 2.056933 10 1 0 2.306769 1.786582 0.165962 11 1 0 0.836508 2.808260 0.127246 12 1 0 1.203016 1.072029 -1.960406 13 1 0 -1.292778 0.778141 -2.045741 14 1 0 -1.073459 2.299117 -1.134887 15 8 0 -2.441384 -0.387015 -0.139338 16 1 0 -3.203297 0.113462 -0.377319 17 1 0 -1.865994 1.271453 0.863321 18 6 0 -0.468143 -1.280827 1.752424 19 1 0 -1.013880 -2.119440 1.265146 20 1 0 0.465659 -1.698426 2.191286 21 1 0 -1.097322 -0.900029 2.588571 22 6 0 2.134717 -1.038389 -0.141184 23 1 0 2.106318 -2.053922 0.314806 24 1 0 2.744652 -1.103876 -1.070779 25 1 0 2.716251 -0.403031 0.558821 26 6 0 0.117564 -1.595807 -1.424564 27 1 0 0.757058 -1.698635 -2.330551 28 1 0 0.065112 -2.594053 -0.934199 29 1 0 -0.900985 -1.379961 -1.804723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3927977 1.1622476 1.0837001 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.8374303540 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.29D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.106018516 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0100 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13434 -10.22765 -10.18660 -10.18446 -10.17926 Alpha occ. eigenvalues -- -10.17645 -10.17615 -10.17428 -10.17280 -10.16624 Alpha occ. eigenvalues -- -10.16477 -1.02317 -0.87205 -0.75254 -0.74303 Alpha occ. eigenvalues -- -0.72809 -0.66272 -0.65464 -0.62496 -0.59636 Alpha occ. eigenvalues -- -0.53082 -0.51381 -0.49944 -0.46854 -0.46175 Alpha occ. eigenvalues -- -0.43915 -0.42256 -0.40477 -0.39294 -0.38414 Alpha occ. eigenvalues -- -0.37951 -0.37552 -0.36340 -0.36018 -0.35128 Alpha occ. eigenvalues -- -0.32997 -0.32636 -0.31899 -0.30511 -0.29811 Alpha occ. eigenvalues -- -0.29099 -0.27585 -0.25342 Alpha virt. eigenvalues -- 0.07101 0.07788 0.10086 0.10796 0.12445 Alpha virt. eigenvalues -- 0.13783 0.14237 0.14621 0.15938 0.16663 Alpha virt. eigenvalues -- 0.16943 0.17859 0.18493 0.19103 0.19654 Alpha virt. eigenvalues -- 0.20537 0.21202 0.21785 0.22780 0.23866 Alpha virt. eigenvalues -- 0.24280 0.25299 0.26245 0.26940 0.27973 Alpha virt. eigenvalues -- 0.28216 0.31094 0.32383 0.33766 0.34219 Alpha virt. eigenvalues -- 0.50514 0.51768 0.52302 0.53442 0.54108 Alpha virt. eigenvalues -- 0.56553 0.57394 0.58711 0.61469 0.62426 Alpha virt. eigenvalues -- 0.63579 0.66142 0.66745 0.67233 0.67775 Alpha virt. eigenvalues -- 0.70929 0.72768 0.72962 0.75121 0.76728 Alpha virt. eigenvalues -- 0.78607 0.80690 0.82996 0.83672 0.84232 Alpha virt. eigenvalues -- 0.84993 0.86097 0.87749 0.88347 0.89029 Alpha virt. eigenvalues -- 0.89646 0.90191 0.90736 0.91116 0.91970 Alpha virt. eigenvalues -- 0.93121 0.94052 0.95307 0.96516 0.96858 Alpha virt. eigenvalues -- 0.97297 0.98574 0.99446 1.00257 1.01158 Alpha virt. eigenvalues -- 1.02521 1.03786 1.04620 1.13521 1.19192 Alpha virt. eigenvalues -- 1.24537 1.29568 1.31374 1.33727 1.36165 Alpha virt. eigenvalues -- 1.37287 1.43381 1.45325 1.53040 1.57832 Alpha virt. eigenvalues -- 1.63038 1.65374 1.68249 1.69611 1.72487 Alpha virt. eigenvalues -- 1.74304 1.76082 1.77215 1.78435 1.80011 Alpha virt. eigenvalues -- 1.82133 1.84437 1.87579 1.88014 1.90721 Alpha virt. eigenvalues -- 1.93296 1.94550 1.95197 1.98913 1.99865 Alpha virt. eigenvalues -- 2.06400 2.06687 2.07473 2.08191 2.12241 Alpha virt. eigenvalues -- 2.14096 2.14715 2.16870 2.17536 2.19584 Alpha virt. eigenvalues -- 2.20139 2.23765 2.25682 2.27790 2.29856 Alpha virt. eigenvalues -- 2.33129 2.35023 2.37401 2.38574 2.40586 Alpha virt. eigenvalues -- 2.43567 2.45696 2.48885 2.50017 2.52885 Alpha virt. eigenvalues -- 2.57620 2.63287 2.69794 2.71842 2.73899 Alpha virt. eigenvalues -- 2.76679 2.80101 2.83674 2.86266 2.89582 Alpha virt. eigenvalues -- 2.91622 3.07407 3.90627 4.15172 4.29234 Alpha virt. eigenvalues -- 4.29726 4.30242 4.35444 4.41315 4.62048 Alpha virt. eigenvalues -- 4.64465 4.80843 4.90582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898205 0.363931 -0.053214 -0.072231 0.370667 -0.059696 2 C 0.363931 4.911014 0.386802 -0.074643 -0.034021 -0.066595 3 C -0.053214 0.386802 4.849085 0.329849 -0.062515 -0.017872 4 C -0.072231 -0.074643 0.329849 5.248538 0.358954 -0.034172 5 C 0.370667 -0.034021 -0.062515 0.358954 5.007104 0.380702 6 C -0.059696 -0.066595 -0.017872 -0.034172 0.380702 5.106157 7 C -0.067948 0.379328 -0.036812 -0.012453 -0.072353 0.336576 8 H -0.002598 -0.031348 0.004820 -0.000369 0.002092 -0.030543 9 H 0.005777 -0.028900 -0.009757 0.000395 0.002492 -0.030147 10 H -0.001655 0.001428 0.000052 0.004809 -0.031245 0.363632 11 H 0.004702 0.001425 0.000807 -0.009666 -0.030857 0.362565 12 H -0.037895 0.006859 0.006207 -0.036620 0.352909 -0.038475 13 H -0.001479 -0.000888 -0.026225 0.353519 -0.025253 0.004785 14 H 0.005240 0.003577 -0.023766 0.341448 -0.025872 -0.009486 15 O 0.000252 -0.046475 0.226005 -0.050827 0.001885 0.000004 16 H -0.000047 0.007313 -0.019896 -0.002609 -0.000120 0.000008 17 H 0.006688 -0.047229 0.366167 -0.054234 0.003629 0.000277 18 C -0.048961 0.362017 -0.051596 0.008933 0.005534 0.007520 19 H -0.005497 -0.024018 -0.006073 0.000127 0.000205 -0.000239 20 H -0.006333 -0.026620 0.005050 -0.000172 0.000269 -0.000004 21 H 0.005105 -0.027727 -0.004018 -0.000099 -0.000201 -0.000076 22 C 0.374012 -0.045338 0.005291 0.005515 -0.047892 -0.005817 23 H -0.028594 -0.005193 -0.000031 -0.000171 0.004881 0.000087 24 H -0.028085 0.004750 -0.000114 -0.000014 -0.004818 -0.000460 25 H -0.025594 -0.005688 0.000070 0.000011 -0.004966 0.001666 26 C 0.378621 -0.042462 -0.008409 -0.001057 -0.049859 0.005220 27 H -0.030734 0.004462 0.000158 -0.000849 -0.004361 -0.000011 28 H -0.028157 -0.006048 -0.000161 -0.000014 0.004926 -0.000173 29 H -0.021704 -0.004567 -0.001134 0.000332 -0.005088 0.000027 7 8 9 10 11 12 1 C -0.067948 -0.002598 0.005777 -0.001655 0.004702 -0.037895 2 C 0.379328 -0.031348 -0.028900 0.001428 0.001425 0.006859 3 C -0.036812 0.004820 -0.009757 0.000052 0.000807 0.006207 4 C -0.012453 -0.000369 0.000395 0.004809 -0.009666 -0.036620 5 C -0.072353 0.002092 0.002492 -0.031245 -0.030857 0.352909 6 C 0.336576 -0.030543 -0.030147 0.363632 0.362565 -0.038475 7 C 5.154911 0.363674 0.358197 -0.029412 -0.029188 0.006750 8 H 0.363674 0.600610 -0.036173 -0.012517 0.003949 -0.000182 9 H 0.358197 -0.036173 0.604716 0.003787 -0.008092 -0.000123 10 H -0.029412 -0.012517 0.003787 0.604148 -0.035847 -0.003392 11 H -0.029188 0.003949 -0.008092 -0.035847 0.606817 0.001017 12 H 0.006750 -0.000182 -0.000123 -0.003392 0.001017 0.643892 13 H 0.000072 0.000017 -0.000004 -0.000197 0.000206 -0.003657 14 H -0.000116 0.000026 -0.000139 0.000157 0.006149 0.000465 15 O 0.002128 -0.000061 0.000079 0.000003 -0.000006 -0.000114 16 H -0.000298 0.000006 -0.000024 -0.000001 0.000000 0.000005 17 H -0.006898 0.000247 0.007960 0.000010 -0.000080 -0.000186 18 C -0.052260 -0.005091 0.000044 -0.000152 -0.000134 -0.000271 19 H 0.005076 0.000021 -0.000138 0.000004 0.000004 0.000001 20 H -0.006054 0.004619 -0.000175 -0.000029 0.000001 0.000003 21 H -0.003991 -0.000145 0.002264 0.000002 -0.000006 0.000004 22 C -0.010056 0.000463 0.000313 0.001315 0.000214 -0.002092 23 H -0.000285 0.000148 -0.000012 -0.000040 -0.000001 -0.000088 24 H 0.000180 -0.000036 -0.000002 0.000272 -0.000013 0.002852 25 H 0.002428 0.002416 -0.000034 0.001678 -0.000025 -0.000123 26 C 0.006255 -0.000033 -0.000139 -0.000011 -0.000141 -0.001696 27 H -0.000143 0.000001 0.000003 -0.000006 -0.000000 0.002563 28 H -0.000013 -0.000003 -0.000001 0.000000 0.000003 -0.000091 29 H 0.000056 0.000002 0.000001 -0.000001 -0.000001 -0.000325 13 14 15 16 17 18 1 C -0.001479 0.005240 0.000252 -0.000047 0.006688 -0.048961 2 C -0.000888 0.003577 -0.046475 0.007313 -0.047229 0.362017 3 C -0.026225 -0.023766 0.226005 -0.019896 0.366167 -0.051596 4 C 0.353519 0.341448 -0.050827 -0.002609 -0.054234 0.008933 5 C -0.025253 -0.025872 0.001885 -0.000120 0.003629 0.005534 6 C 0.004785 -0.009486 0.000004 0.000008 0.000277 0.007520 7 C 0.000072 -0.000116 0.002128 -0.000298 -0.006898 -0.052260 8 H 0.000017 0.000026 -0.000061 0.000006 0.000247 -0.005091 9 H -0.000004 -0.000139 0.000079 -0.000024 0.007960 0.000044 10 H -0.000197 0.000157 0.000003 -0.000001 0.000010 -0.000152 11 H 0.000206 0.006149 -0.000006 0.000000 -0.000080 -0.000134 12 H -0.003657 0.000465 -0.000114 0.000005 -0.000186 -0.000271 13 H 0.586388 -0.034640 -0.003042 0.002245 0.004169 -0.000174 14 H -0.034640 0.616432 0.003028 0.000225 -0.005663 -0.000167 15 O -0.003042 0.003028 8.291470 0.235241 -0.044447 0.003374 16 H 0.002245 0.000225 0.235241 0.393575 -0.006920 -0.000080 17 H 0.004169 -0.005663 -0.044447 -0.006920 0.672665 -0.001848 18 C -0.000174 -0.000167 0.003374 -0.000080 -0.001848 5.154485 19 H -0.000006 -0.000002 0.005339 -0.000229 0.000054 0.365382 20 H 0.000005 0.000003 0.000160 0.000002 -0.000125 0.361539 21 H 0.000003 -0.000005 0.000102 -0.000075 0.002326 0.362707 22 C -0.000032 -0.000135 -0.000044 0.000006 -0.000180 -0.002879 23 H -0.000001 0.000003 -0.000001 0.000000 -0.000001 0.001776 24 H -0.000002 -0.000001 0.000000 -0.000000 0.000003 -0.000002 25 H -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000165 26 C -0.000624 0.000240 -0.004805 0.000082 -0.000015 -0.003448 27 H 0.000518 -0.000019 0.000213 -0.000011 0.000012 -0.000028 28 H -0.000075 0.000000 -0.000081 0.000004 -0.000007 0.002079 29 H 0.003640 0.000033 0.012723 -0.000024 0.000263 -0.000243 19 20 21 22 23 24 1 C -0.005497 -0.006333 0.005105 0.374012 -0.028594 -0.028085 2 C -0.024018 -0.026620 -0.027727 -0.045338 -0.005193 0.004750 3 C -0.006073 0.005050 -0.004018 0.005291 -0.000031 -0.000114 4 C 0.000127 -0.000172 -0.000099 0.005515 -0.000171 -0.000014 5 C 0.000205 0.000269 -0.000201 -0.047892 0.004881 -0.004818 6 C -0.000239 -0.000004 -0.000076 -0.005817 0.000087 -0.000460 7 C 0.005076 -0.006054 -0.003991 -0.010056 -0.000285 0.000180 8 H 0.000021 0.004619 -0.000145 0.000463 0.000148 -0.000036 9 H -0.000138 -0.000175 0.002264 0.000313 -0.000012 -0.000002 10 H 0.000004 -0.000029 0.000002 0.001315 -0.000040 0.000272 11 H 0.000004 0.000001 -0.000006 0.000214 -0.000001 -0.000013 12 H 0.000001 0.000003 0.000004 -0.002092 -0.000088 0.002852 13 H -0.000006 0.000005 0.000003 -0.000032 -0.000001 -0.000002 14 H -0.000002 0.000003 -0.000005 -0.000135 0.000003 -0.000001 15 O 0.005339 0.000160 0.000102 -0.000044 -0.000001 0.000000 16 H -0.000229 0.000002 -0.000075 0.000006 0.000000 -0.000000 17 H 0.000054 -0.000125 0.002326 -0.000180 -0.000001 0.000003 18 C 0.365382 0.361539 0.362707 -0.002879 0.001776 -0.000002 19 H 0.556816 -0.031907 -0.027641 -0.000279 0.000150 -0.000011 20 H -0.031907 0.595533 -0.031768 0.002015 0.002189 -0.000040 21 H -0.027641 -0.031768 0.589891 -0.000031 -0.000076 0.000002 22 C -0.000279 0.002015 -0.000031 5.177157 0.365147 0.364810 23 H 0.000150 0.002189 -0.000076 0.365147 0.581129 -0.030598 24 H -0.000011 -0.000040 0.000002 0.364810 -0.030598 0.584310 25 H 0.000020 0.000131 -0.000014 0.361663 -0.031687 -0.031795 26 C 0.002165 -0.000220 0.000010 -0.071959 -0.004974 -0.004681 27 H -0.000057 -0.000016 0.000002 -0.006269 -0.000322 0.004701 28 H 0.002380 0.000088 -0.000083 -0.004745 0.004598 -0.000280 29 H 0.000182 0.000006 -0.000005 0.004985 0.000008 0.000008 25 26 27 28 29 1 C -0.025594 0.378621 -0.030734 -0.028157 -0.021704 2 C -0.005688 -0.042462 0.004462 -0.006048 -0.004567 3 C 0.000070 -0.008409 0.000158 -0.000161 -0.001134 4 C 0.000011 -0.001057 -0.000849 -0.000014 0.000332 5 C -0.004966 -0.049859 -0.004361 0.004926 -0.005088 6 C 0.001666 0.005220 -0.000011 -0.000173 0.000027 7 C 0.002428 0.006255 -0.000143 -0.000013 0.000056 8 H 0.002416 -0.000033 0.000001 -0.000003 0.000002 9 H -0.000034 -0.000139 0.000003 -0.000001 0.000001 10 H 0.001678 -0.000011 -0.000006 0.000000 -0.000001 11 H -0.000025 -0.000141 -0.000000 0.000003 -0.000001 12 H -0.000123 -0.001696 0.002563 -0.000091 -0.000325 13 H -0.000001 -0.000624 0.000518 -0.000075 0.003640 14 H -0.000000 0.000240 -0.000019 0.000000 0.000033 15 O 0.000000 -0.004805 0.000213 -0.000081 0.012723 16 H -0.000000 0.000082 -0.000011 0.000004 -0.000024 17 H 0.000000 -0.000015 0.000012 -0.000007 0.000263 18 C -0.000165 -0.003448 -0.000028 0.002079 -0.000243 19 H 0.000020 0.002165 -0.000057 0.002380 0.000182 20 H 0.000131 -0.000220 -0.000016 0.000088 0.000006 21 H -0.000014 0.000010 0.000002 -0.000083 -0.000005 22 C 0.361663 -0.071959 -0.006269 -0.004745 0.004985 23 H -0.031687 -0.004974 -0.000322 0.004598 0.000008 24 H -0.031795 -0.004681 0.004701 -0.000280 0.000008 25 H 0.584347 0.005475 0.000048 -0.000017 -0.000166 26 C 0.005475 5.178275 0.358235 0.364887 0.359853 27 H 0.000048 0.358235 0.606236 -0.031995 -0.030916 28 H -0.000017 0.364887 -0.031995 0.582846 -0.028115 29 H -0.000166 0.359853 -0.030916 -0.028115 0.547152 Mulliken charges: 1 1 C 0.107223 2 C 0.084854 3 C 0.141231 4 C -0.302233 5 C -0.096829 6 C -0.275462 7 C -0.287349 8 H 0.135988 9 H 0.127834 10 H 0.133206 11 H 0.126194 12 H 0.101805 13 H 0.140735 14 H 0.122986 15 O -0.632101 16 H 0.391620 17 H 0.103362 18 C -0.467891 19 H 0.158172 20 H 0.131850 21 H 0.133544 22 C -0.465157 23 H 0.141959 24 H 0.139066 25 H 0.140323 26 C -0.464783 27 H 0.128584 28 H 0.138248 29 H 0.163018 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107223 2 C 0.084854 3 C 0.244593 4 C -0.038512 5 C 0.004976 6 C -0.016062 7 C -0.023526 15 O -0.240481 18 C -0.044324 22 C -0.043809 26 C -0.034933 Electronic spatial extent (au): = 1531.3290 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3727 Y= 1.3337 Z= -0.1852 Tot= 1.3971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0197 YY= -70.7024 ZZ= -70.0953 XY= -4.1373 XZ= 1.2875 YZ= 0.0837 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9195 YY= -1.7633 ZZ= -1.1562 XY= -4.1373 XZ= 1.2875 YZ= 0.0837 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.3638 YYY= -1.4809 ZZZ= -2.8977 XYY= -4.6277 XXY= 10.1027 XXZ= -4.8101 XZZ= -4.2758 YZZ= 0.3032 YYZ= 1.0711 XYZ= -0.3814 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -700.1615 YYYY= -674.0390 ZZZZ= -587.3368 XXXY= -20.2879 XXXZ= 21.5987 YYYX= -0.9179 YYYZ= -1.6455 ZZZX= 1.0275 ZZZY= 3.3768 XXYY= -252.2678 XXZZ= -223.8453 YYZZ= -217.3281 XXYZ= 0.0231 YYXZ= 0.9765 ZZXY= -1.9709 N-N= 7.158374303540D+02 E-N=-2.515181772359D+03 KE= 4.624729713806D+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 0.004348888 -0.001570532 -0.007511337 2 6 -0.017160942 0.014939760 0.021349006 3 6 0.008268336 -0.003960301 0.008796993 4 6 0.012166915 -0.013824431 -0.008928554 5 6 0.011807224 -0.016867318 -0.023408661 6 6 -0.001354453 -0.019420128 -0.007749962 7 6 -0.009284304 -0.005636097 0.011176166 8 1 0.011888769 0.002864827 0.000586462 9 1 -0.002444744 0.005765583 -0.010270102 10 1 0.008595985 0.005085386 0.006976356 11 1 -0.006781111 0.008007206 -0.006207840 12 1 -0.002345203 0.002916856 0.010828658 13 1 -0.008518000 -0.003378047 0.009710857 14 1 -0.006481053 0.007441754 -0.005272902 15 8 -0.025260079 0.021293010 -0.009648079 16 1 0.025837902 -0.001341739 0.009874578 17 1 -0.008322767 -0.001692581 -0.009926126 18 6 -0.002272695 0.009327731 0.005173085 19 1 -0.002562693 -0.010625816 0.004781782 20 1 0.010018652 -0.000509411 0.002964246 21 1 -0.001555159 0.002423919 -0.010076163 22 6 -0.012848747 -0.003823316 -0.003208003 23 1 0.007303306 -0.007495516 -0.002321267 24 1 0.000063934 0.003687031 0.010144141 25 1 0.007371919 0.007397998 -0.001429776 26 6 0.009373694 0.011957181 -0.005240495 27 1 -0.004200806 0.000436051 0.009395387 28 1 0.005383188 -0.008901627 -0.002426791 29 1 -0.011035955 -0.004497435 0.001868342 ------------------------------------------------------------------- Cartesian Forces: Max 0.025837902 RMS 0.009631682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027661140 RMS 0.004778870 Search for a local minimum. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00296 0.00392 0.00659 Eigenvalues --- 0.01588 0.01763 0.02239 0.02641 0.02885 Eigenvalues --- 0.03527 0.03597 0.04088 0.04287 0.04405 Eigenvalues --- 0.04537 0.04932 0.04935 0.05016 0.05074 Eigenvalues --- 0.05248 0.05433 0.05436 0.05474 0.05570 Eigenvalues --- 0.05637 0.05925 0.06027 0.06636 0.06671 Eigenvalues --- 0.06716 0.06789 0.07599 0.07976 0.08746 Eigenvalues --- 0.09101 0.10250 0.11135 0.11606 0.13589 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16903 0.21504 0.23526 0.25016 0.25358 Eigenvalues --- 0.25623 0.27770 0.27850 0.28128 0.28146 Eigenvalues --- 0.28318 0.29583 0.31844 0.31951 0.32049 Eigenvalues --- 0.32053 0.32054 0.32059 0.32134 0.32148 Eigenvalues --- 0.32205 0.32211 0.32225 0.32226 0.32241 Eigenvalues --- 0.32275 0.32295 0.32611 0.32770 0.44347 Eigenvalues --- 0.59500 RFO step: Lambda=-1.64128127D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03455824 RMS(Int)= 0.00053606 Iteration 2 RMS(Cart)= 0.00058677 RMS(Int)= 0.00026814 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00026814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93218 0.00908 0.00000 0.03462 0.03455 2.96673 R2 2.92270 0.00817 0.00000 0.02698 0.02689 2.94959 R3 2.91860 -0.00302 0.00000 -0.01014 -0.01014 2.90846 R4 2.91449 -0.00260 0.00000 -0.00868 -0.00868 2.90580 R5 2.93324 -0.00074 0.00000 -0.00132 -0.00147 2.93177 R6 2.93209 0.00187 0.00000 0.00748 0.00761 2.93969 R7 2.88803 -0.00028 0.00000 -0.00090 -0.00090 2.88713 R8 2.91390 0.01260 0.00000 0.04273 0.04278 2.95668 R9 2.66041 0.01867 0.00000 0.04059 0.04059 2.70101 R10 2.11130 -0.00936 0.00000 -0.02795 -0.02795 2.08335 R11 2.92071 -0.00039 0.00000 -0.00204 -0.00189 2.91882 R12 2.10574 -0.01249 0.00000 -0.03696 -0.03696 2.06878 R13 2.10747 -0.01099 0.00000 -0.03263 -0.03263 2.07484 R14 2.92020 0.00137 0.00000 0.00237 0.00227 2.92247 R15 2.10934 -0.01142 0.00000 -0.03401 -0.03401 2.07533 R16 2.91412 0.01235 0.00000 0.03843 0.03849 2.95261 R17 2.10745 -0.01214 0.00000 -0.03604 -0.03604 2.07140 R18 2.10754 -0.01206 0.00000 -0.03581 -0.03581 2.07173 R19 2.10600 -0.01207 0.00000 -0.03574 -0.03574 2.07027 R20 2.10736 -0.01176 0.00000 -0.03490 -0.03490 2.07246 R21 1.78038 0.02766 0.00000 0.04524 0.04524 1.82562 R22 2.10307 -0.01175 0.00000 -0.03463 -0.03463 2.06844 R23 2.10344 -0.01037 0.00000 -0.03059 -0.03059 2.07286 R24 2.10432 -0.01032 0.00000 -0.03047 -0.03047 2.07386 R25 2.10434 -0.01057 0.00000 -0.03120 -0.03120 2.07314 R26 2.10470 -0.01053 0.00000 -0.03111 -0.03111 2.07359 R27 2.09740 -0.01010 0.00000 -0.02950 -0.02950 2.06790 R28 2.10460 -0.00962 0.00000 -0.02840 -0.02840 2.07619 R29 2.10406 -0.01061 0.00000 -0.03131 -0.03131 2.07275 R30 2.09457 -0.01079 0.00000 -0.03137 -0.03137 2.06321 A1 1.59404 0.00470 0.00000 0.04137 0.04145 1.63549 A2 2.01635 -0.00185 0.00000 -0.01456 -0.01453 2.00182 A3 2.03252 -0.00358 0.00000 -0.02745 -0.02757 2.00495 A4 1.99094 -0.00303 0.00000 -0.01333 -0.01324 1.97770 A5 1.99232 -0.00105 0.00000 -0.00217 -0.00182 1.99050 A6 1.83906 0.00410 0.00000 0.01515 0.01481 1.85387 A7 1.83008 -0.00365 0.00000 -0.03870 -0.03863 1.79145 A8 1.79094 -0.00411 0.00000 -0.02388 -0.02443 1.76651 A9 2.03087 0.00499 0.00000 0.03483 0.03468 2.06556 A10 1.82403 0.00094 0.00000 0.00554 0.00486 1.82889 A11 1.99845 -0.00105 0.00000 -0.00730 -0.00694 1.99152 A12 1.96566 0.00202 0.00000 0.02294 0.02303 1.98869 A13 1.79554 0.00099 0.00000 0.00904 0.00887 1.80441 A14 1.96292 -0.00469 0.00000 -0.03342 -0.03316 1.92976 A15 1.95667 -0.00323 0.00000 -0.05184 -0.05210 1.90457 A16 1.95195 0.00467 0.00000 0.03709 0.03698 1.98893 A17 1.95353 -0.00201 0.00000 -0.01543 -0.01637 1.93716 A18 1.84661 0.00399 0.00000 0.05100 0.05001 1.89662 A19 1.78284 0.00244 0.00000 0.02297 0.02286 1.80570 A20 1.96539 -0.00418 0.00000 -0.04587 -0.04559 1.91980 A21 1.95913 0.00129 0.00000 0.01780 0.01763 1.97675 A22 1.94268 0.00085 0.00000 0.00728 0.00729 1.94997 A23 1.95760 -0.00167 0.00000 -0.00993 -0.01000 1.94760 A24 1.85870 0.00115 0.00000 0.00694 0.00702 1.86572 A25 1.81402 -0.00396 0.00000 -0.03200 -0.03224 1.78178 A26 1.80805 -0.00137 0.00000 -0.01491 -0.01504 1.79301 A27 2.00342 0.00217 0.00000 0.01950 0.01964 2.02305 A28 1.86432 0.00130 0.00000 0.00037 -0.00010 1.86422 A29 1.97744 0.00127 0.00000 0.01284 0.01298 1.99042 A30 1.97944 0.00009 0.00000 0.00835 0.00839 1.98783 A31 1.78888 -0.00082 0.00000 0.00318 0.00294 1.79182 A32 1.94249 0.00075 0.00000 0.00668 0.00691 1.94940 A33 1.95747 -0.00085 0.00000 -0.01481 -0.01496 1.94251 A34 1.95081 0.00093 0.00000 0.00661 0.00651 1.95733 A35 1.96194 0.00066 0.00000 0.00543 0.00561 1.96755 A36 1.86423 -0.00061 0.00000 -0.00649 -0.00654 1.85769 A37 1.79133 0.00395 0.00000 0.02796 0.02806 1.81939 A38 1.94948 -0.00220 0.00000 -0.02200 -0.02244 1.92704 A39 1.96643 -0.00263 0.00000 -0.02019 -0.02033 1.94611 A40 1.94808 -0.00010 0.00000 0.00199 0.00242 1.95049 A41 1.96253 -0.00024 0.00000 0.00959 0.00956 1.97208 A42 1.84915 0.00109 0.00000 0.00208 0.00168 1.85083 A43 1.87233 0.00187 0.00000 0.01059 0.01059 1.88293 A44 1.94714 0.00035 0.00000 0.00276 0.00276 1.94991 A45 1.94196 -0.00148 0.00000 -0.00721 -0.00720 1.93477 A46 1.92794 0.00246 0.00000 0.01195 0.01196 1.93990 A47 1.87687 0.00117 0.00000 0.01030 0.01030 1.88717 A48 1.88534 -0.00183 0.00000 -0.01259 -0.01260 1.87274 A49 1.88205 -0.00075 0.00000 -0.00577 -0.00574 1.87631 A50 1.93405 -0.00003 0.00000 -0.00130 -0.00132 1.93273 A51 1.92764 -0.00129 0.00000 -0.00876 -0.00880 1.91883 A52 2.01801 -0.00343 0.00000 -0.01679 -0.01680 2.00121 A53 1.87771 -0.00011 0.00000 -0.00596 -0.00601 1.87171 A54 1.85163 0.00231 0.00000 0.01579 0.01580 1.86743 A55 1.84744 0.00294 0.00000 0.01886 0.01883 1.86627 A56 1.92720 -0.00164 0.00000 -0.00621 -0.00619 1.92101 A57 1.93538 0.00036 0.00000 -0.00332 -0.00345 1.93193 A58 2.01790 -0.00530 0.00000 -0.02767 -0.02773 1.99016 A59 1.87815 -0.00006 0.00000 -0.00517 -0.00521 1.87294 A60 1.84069 0.00515 0.00000 0.03876 0.03883 1.87952 A61 1.85704 0.00204 0.00000 0.00666 0.00647 1.86351 D1 0.91898 0.00076 0.00000 0.01567 0.01592 0.93490 D2 -0.98279 0.00240 0.00000 0.03088 0.03051 -0.95228 D3 -3.13694 -0.00008 0.00000 -0.00116 -0.00127 -3.13821 D4 2.97144 -0.00062 0.00000 0.01923 0.01938 2.99082 D5 1.06967 0.00102 0.00000 0.03443 0.03397 1.10364 D6 -1.08448 -0.00145 0.00000 0.00239 0.00219 -1.08229 D7 -1.13963 0.00031 0.00000 0.00233 0.00292 -1.13671 D8 -3.04140 0.00195 0.00000 0.01753 0.01751 -3.02389 D9 1.08763 -0.00053 0.00000 -0.01451 -0.01427 1.07337 D10 -0.97167 0.00059 0.00000 0.00836 0.00808 -0.96359 D11 0.97458 0.00009 0.00000 -0.00808 -0.00805 0.96653 D12 -3.14104 0.00054 0.00000 0.00346 0.00346 -3.13758 D13 -3.04600 0.00104 0.00000 0.00679 0.00660 -3.03940 D14 -1.09975 0.00055 0.00000 -0.00965 -0.00953 -1.10928 D15 1.06781 0.00099 0.00000 0.00189 0.00198 1.06979 D16 1.12133 -0.00127 0.00000 -0.00138 -0.00146 1.11986 D17 3.06758 -0.00176 0.00000 -0.01783 -0.01760 3.04998 D18 -1.04805 -0.00132 0.00000 -0.00628 -0.00608 -1.05413 D19 1.25023 -0.00139 0.00000 -0.01642 -0.01651 1.23372 D20 -2.95391 -0.00238 0.00000 -0.03030 -0.03037 -2.98427 D21 -0.85710 -0.00193 0.00000 -0.02413 -0.02419 -0.88129 D22 3.06501 0.00159 0.00000 0.01884 0.01879 3.08380 D23 -1.13912 0.00061 0.00000 0.00496 0.00493 -1.13419 D24 0.95769 0.00105 0.00000 0.01113 0.01111 0.96879 D25 -1.01935 0.00131 0.00000 0.01860 0.01869 -1.00066 D26 1.05970 0.00033 0.00000 0.00472 0.00483 1.06453 D27 -3.12668 0.00078 0.00000 0.01089 0.01101 -3.11567 D28 3.01430 0.00224 0.00000 0.01934 0.01930 3.03360 D29 -1.18872 0.00134 0.00000 0.00677 0.00672 -1.18200 D30 0.92678 0.00044 0.00000 -0.00738 -0.00733 0.91945 D31 1.18919 -0.00092 0.00000 -0.01533 -0.01532 1.17387 D32 -3.01382 -0.00182 0.00000 -0.02791 -0.02790 -3.04172 D33 -0.89833 -0.00272 0.00000 -0.04206 -0.04194 -0.94027 D34 -1.00878 0.00057 0.00000 -0.00821 -0.00827 -1.01706 D35 1.07139 -0.00033 0.00000 -0.02079 -0.02085 1.05053 D36 -3.09630 -0.00123 0.00000 -0.03493 -0.03490 -3.13120 D37 -0.55272 0.00018 0.00000 -0.01752 -0.01701 -0.56973 D38 1.55032 0.00399 0.00000 0.01539 0.01537 1.56570 D39 -2.65447 0.00360 0.00000 0.02150 0.02211 -2.63236 D40 1.32488 -0.00527 0.00000 -0.05540 -0.05526 1.26962 D41 -2.85527 -0.00146 0.00000 -0.02250 -0.02287 -2.87814 D42 -0.77688 -0.00185 0.00000 -0.01639 -0.01614 -0.79302 D43 -2.79959 -0.00269 0.00000 -0.02701 -0.02697 -2.82656 D44 -0.69655 0.00111 0.00000 0.00590 0.00542 -0.69113 D45 1.38184 0.00073 0.00000 0.01201 0.01216 1.39399 D46 0.65408 -0.00297 0.00000 -0.04129 -0.04089 0.61319 D47 -1.43515 -0.00410 0.00000 -0.04935 -0.04891 -1.48406 D48 2.76898 -0.00215 0.00000 -0.02273 -0.02267 2.74631 D49 -1.25226 0.00212 0.00000 0.00724 0.00763 -1.24463 D50 2.94169 0.00100 0.00000 -0.00082 -0.00039 2.94130 D51 0.86263 0.00294 0.00000 0.02580 0.02585 0.88849 D52 2.85122 0.00155 0.00000 -0.00142 -0.00146 2.84976 D53 0.76199 0.00042 0.00000 -0.00948 -0.00948 0.75251 D54 -1.31707 0.00237 0.00000 0.01713 0.01676 -1.30030 D55 -1.04176 -0.00002 0.00000 0.00152 0.00176 -1.03999 D56 1.05434 0.00070 0.00000 0.01157 0.01181 1.06615 D57 -3.13907 0.00041 0.00000 0.00753 0.00776 -3.13131 D58 1.09986 -0.00179 0.00000 -0.02949 -0.02939 1.07047 D59 -3.08723 -0.00107 0.00000 -0.01944 -0.01934 -3.10657 D60 -0.99746 -0.00136 0.00000 -0.02348 -0.02340 -1.02085 D61 -3.10246 0.00022 0.00000 -0.01018 -0.01051 -3.11296 D62 -1.00636 0.00093 0.00000 -0.00013 -0.00046 -1.00682 D63 1.08341 0.00064 0.00000 -0.00417 -0.00451 1.07890 D64 -0.07572 0.00103 0.00000 0.03065 0.03137 -0.04435 D65 2.00979 0.00149 0.00000 0.03093 0.03117 2.04096 D66 -2.17589 0.00092 0.00000 0.01994 0.02011 -2.15578 D67 -2.18628 0.00366 0.00000 0.04619 0.04650 -2.13978 D68 -0.10076 0.00411 0.00000 0.04647 0.04629 -0.05447 D69 1.99674 0.00354 0.00000 0.03548 0.03523 2.03198 D70 2.02819 -0.00323 0.00000 -0.03333 -0.03275 1.99545 D71 -2.16948 -0.00277 0.00000 -0.03305 -0.03295 -2.20243 D72 -0.07198 -0.00334 0.00000 -0.04405 -0.04401 -0.11599 D73 3.00015 -0.00135 0.00000 -0.00736 -0.00762 2.99253 D74 -1.27270 -0.00009 0.00000 0.00663 0.00542 -1.26727 D75 0.85854 0.00279 0.00000 0.04262 0.04408 0.90261 D76 0.68564 -0.00259 0.00000 -0.03861 -0.03828 0.64736 D77 -1.21932 0.00006 0.00000 -0.00925 -0.00898 -1.22830 D78 2.87171 -0.00189 0.00000 -0.02897 -0.02878 2.84293 D79 -1.41576 0.00051 0.00000 -0.00149 -0.00134 -1.41710 D80 2.96246 0.00315 0.00000 0.02788 0.02796 2.99042 D81 0.77030 0.00120 0.00000 0.00815 0.00816 0.77846 D82 2.78688 -0.00041 0.00000 -0.00861 -0.00848 2.77840 D83 0.88191 0.00224 0.00000 0.02076 0.02083 0.90273 D84 -1.31025 0.00029 0.00000 0.00103 0.00102 -1.30923 D85 -0.61823 0.00117 0.00000 0.00402 0.00417 -0.61406 D86 1.46944 0.00215 0.00000 0.01679 0.01692 1.48636 D87 -2.72637 0.00132 0.00000 0.00304 0.00321 -2.72316 D88 1.29092 -0.00329 0.00000 -0.03728 -0.03728 1.25364 D89 -2.90460 -0.00231 0.00000 -0.02451 -0.02453 -2.92913 D90 -0.81723 -0.00315 0.00000 -0.03825 -0.03824 -0.85547 D91 -2.80132 -0.00063 0.00000 -0.01482 -0.01473 -2.81605 D92 -0.71364 0.00035 0.00000 -0.00205 -0.00198 -0.71563 D93 1.37373 -0.00048 0.00000 -0.01579 -0.01570 1.35803 D94 -0.02360 0.00055 0.00000 0.01889 0.01935 -0.00425 D95 2.06661 0.00021 0.00000 0.01025 0.01055 2.07715 D96 -2.14117 0.00138 0.00000 0.02082 0.02099 -2.12017 D97 -2.10545 -0.00030 0.00000 0.00602 0.00627 -2.09918 D98 -0.01524 -0.00064 0.00000 -0.00263 -0.00254 -0.01778 D99 2.06016 0.00053 0.00000 0.00794 0.00791 2.06808 D100 2.08146 -0.00064 0.00000 0.00590 0.00611 2.08757 D101 -2.11152 -0.00098 0.00000 -0.00275 -0.00270 -2.11421 D102 -0.03611 0.00019 0.00000 0.00782 0.00775 -0.02836 Item Value Threshold Converged? Maximum Force 0.027661 0.000450 NO RMS Force 0.004779 0.000300 NO Maximum Displacement 0.214072 0.001800 NO RMS Displacement 0.034606 0.001200 NO Predicted change in Energy=-9.040796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009997 -0.015960 -0.003239 2 6 0 -0.016289 0.010683 1.566240 3 6 0 1.491610 0.023606 1.930923 4 6 0 2.148712 -0.814178 0.784478 5 6 0 0.942167 -1.266250 -0.067337 6 6 0 0.169205 -2.311019 0.770912 7 6 0 -0.489606 -1.436386 1.885476 8 1 0 -1.583095 -1.496127 1.855223 9 1 0 -0.197297 -1.740853 2.897700 10 1 0 -0.576208 -2.842758 0.168303 11 1 0 0.843576 -3.075019 1.175175 12 1 0 1.210315 -1.613849 -1.073991 13 1 0 2.837896 -0.186791 0.210113 14 1 0 2.728102 -1.671603 1.151412 15 8 0 1.975302 1.365667 2.019506 16 1 0 2.871991 1.334805 2.377701 17 1 0 1.631032 -0.466982 2.908318 18 6 0 -0.835318 1.098104 2.259702 19 1 0 -0.490243 2.100617 1.987707 20 1 0 -1.896163 1.018141 1.992456 21 1 0 -0.762614 1.012948 3.351412 22 6 0 -1.360554 -0.243407 -0.665556 23 1 0 -2.001339 0.638895 -0.545236 24 1 0 -1.232861 -0.408143 -1.742873 25 1 0 -1.919270 -1.099989 -0.276243 26 6 0 0.601840 1.241287 -0.661667 27 1 0 0.683879 1.095061 -1.747472 28 1 0 -0.049857 2.108115 -0.497384 29 1 0 1.590540 1.515181 -0.288187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569925 0.000000 3 C 2.436744 1.551425 0.000000 4 C 2.414901 2.445153 1.564609 0.000000 5 C 1.560857 2.284244 2.441036 1.544573 0.000000 6 C 2.427334 2.461149 2.923158 2.481766 1.546504 7 C 2.415462 1.555619 2.461475 2.925758 2.427426 8 H 2.860545 2.192914 3.430616 3.941818 3.182142 9 H 3.381372 2.207585 2.626858 3.290622 3.211709 10 H 2.892032 3.226432 3.949524 3.452534 2.201446 11 H 3.382507 3.227051 3.254624 2.639588 2.196634 12 H 2.267272 3.333839 3.433642 2.230240 1.098218 13 H 2.841077 3.166141 2.194981 1.094754 2.199091 14 H 3.385626 3.245590 2.238366 1.097958 2.199823 15 O 3.140511 2.451095 1.429312 2.511392 3.514152 16 H 3.960359 3.279318 1.955583 2.771213 4.058068 17 H 3.362787 2.177844 1.102459 2.213421 3.157196 18 C 2.660188 1.527803 2.584035 3.838951 3.763607 19 H 2.948560 2.184054 2.871401 4.111919 4.196522 20 H 2.947136 2.174985 3.531273 4.601914 4.185368 21 H 3.592946 2.179076 2.842202 4.289913 4.448468 22 C 1.539093 2.617732 3.866243 3.839703 2.589710 23 H 2.183591 2.965368 4.325580 4.593744 3.538672 24 H 2.173668 3.550449 4.594118 4.241156 2.876546 25 H 2.229736 2.872225 4.215228 4.213703 2.873866 26 C 1.537685 2.619168 2.999327 2.951115 2.599383 27 H 2.175048 3.556233 3.915486 3.493093 2.909529 28 H 2.181618 2.942599 3.552178 3.875135 3.543359 29 H 2.218942 2.878248 2.675637 2.624515 2.864528 6 7 8 9 10 6 C 0.000000 7 C 1.562455 0.000000 8 H 2.215927 1.095537 0.000000 9 H 2.232183 1.096696 1.751310 0.000000 10 H 1.096140 2.221275 2.381792 2.967722 0.000000 11 H 1.096312 2.228681 2.973903 2.414645 1.755996 12 H 2.230162 3.417553 4.049357 4.215666 2.499035 13 H 3.456697 3.929454 4.895499 4.341732 4.325739 14 H 2.664880 3.308749 4.371792 3.407679 3.640957 15 O 4.282405 3.734332 4.569359 3.891257 5.258136 16 H 4.814442 4.384304 5.304239 4.376140 5.850089 17 H 3.178980 2.546185 3.535359 2.228374 4.245456 18 C 3.853269 2.585189 2.729983 2.978891 4.468946 19 H 4.623634 3.538481 3.761442 3.958636 5.268261 20 H 4.103806 2.830999 2.537398 3.364173 4.469492 21 H 4.309991 2.867532 3.034342 2.847605 5.003338 22 C 2.945950 2.947797 2.823678 4.036372 2.840271 23 H 3.891722 3.535603 3.239669 4.557585 3.829105 24 H 3.450484 3.843777 3.775270 4.937958 3.164038 25 H 2.631512 2.613452 2.193875 3.667399 2.244700 26 C 3.854651 3.853457 4.313017 4.711781 4.330827 27 H 4.267145 4.580787 4.983256 5.513303 4.556801 28 H 4.602750 4.293587 4.569041 5.134480 5.023079 29 H 4.216834 4.214685 4.871770 4.893669 4.888232 11 12 13 14 15 11 H 0.000000 12 H 2.707077 0.000000 13 H 3.640127 2.516832 0.000000 14 H 2.349804 2.694334 1.761467 0.000000 15 O 4.659763 4.362620 2.535369 3.247353 0.000000 16 H 5.000708 4.834243 2.648557 3.250073 0.966078 17 H 3.228889 4.165465 2.969064 2.396120 2.065698 18 C 4.627077 4.759498 4.398213 4.647316 2.833526 19 H 5.406153 5.105209 4.412323 5.028596 2.572951 20 H 4.992803 5.097124 5.199993 5.415340 3.887126 21 H 4.901768 5.511507 4.926541 4.922592 3.065055 22 C 4.032927 2.941818 4.289171 4.696618 4.574561 23 H 4.984628 3.958429 4.966942 5.530337 4.787460 24 H 4.465291 2.805395 4.520422 5.065812 5.253019 25 H 3.693329 3.270284 4.868378 4.895203 5.149526 26 C 4.697118 2.948229 2.792732 4.036480 3.015055 27 H 5.094795 2.840582 3.180420 4.498534 3.991381 28 H 5.519108 3.971590 3.755830 4.972107 3.314699 29 H 4.875379 3.248521 2.168157 3.677239 2.344321 16 17 18 19 20 16 H 0.000000 17 H 2.251215 0.000000 18 C 3.716731 2.992170 0.000000 19 H 3.470329 3.455416 1.094573 0.000000 20 H 4.794161 3.935162 1.096908 1.774369 0.000000 21 H 3.776514 2.848871 1.097437 1.765475 1.769667 22 C 5.446705 4.666063 3.260776 3.645778 2.990553 23 H 5.725137 5.132652 3.072158 3.291784 2.568029 24 H 6.071804 5.462501 4.295046 4.556598 4.053015 25 H 5.993982 4.811109 3.526696 4.172705 3.103870 26 C 3.794745 4.089280 3.258884 2.991702 3.651600 27 H 4.675720 5.001345 4.285489 4.042433 4.544183 28 H 4.171488 4.588607 3.039505 2.523821 3.285755 29 H 2.963377 3.761416 3.542666 3.138804 4.195888 21 22 23 24 25 21 H 0.000000 22 C 4.251116 0.000000 23 H 4.105877 1.097060 0.000000 24 H 5.309648 1.097294 1.766686 0.000000 25 H 4.354565 1.094285 1.761480 1.760912 0.000000 26 C 4.244842 2.460756 2.674505 2.693650 3.462098 27 H 5.300726 2.672405 2.977223 2.435886 3.709333 28 H 4.064559 2.697381 2.443190 3.046686 3.719616 29 H 4.363055 3.456009 3.706150 3.713069 4.376988 26 27 28 29 26 C 0.000000 27 H 1.098673 0.000000 28 H 1.096854 1.768436 0.000000 29 H 1.091803 1.768629 1.756769 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641089 -0.566331 -0.510189 2 6 0 -0.204448 -0.212047 0.764257 3 6 0 -1.340831 0.670069 0.183374 4 6 0 -0.649788 1.413053 -1.007606 5 6 0 0.814077 0.925750 -0.934506 6 6 0 1.437094 1.568677 0.326513 7 6 0 0.743238 0.787032 1.487918 8 1 0 1.469780 0.246296 2.104314 9 1 0 0.190583 1.440413 2.173781 10 1 0 2.526977 1.453028 0.343896 11 1 0 1.238847 2.646285 0.363388 12 1 0 1.389977 1.099740 -1.853282 13 1 0 -1.124741 1.129018 -1.952185 14 1 0 -0.715767 2.506509 -0.933348 15 8 0 -2.454875 -0.137182 -0.204164 16 1 0 -3.184835 0.453689 -0.430740 17 1 0 -1.673775 1.384165 0.954497 18 6 0 -0.693752 -1.355771 1.651195 19 1 0 -1.333494 -2.051417 1.099019 20 1 0 0.151999 -1.921638 2.060714 21 1 0 -1.278878 -0.976996 2.498854 22 6 0 1.975731 -1.275648 -0.219660 23 1 0 1.802629 -2.300871 0.130332 24 1 0 2.572047 -1.341956 -1.138390 25 1 0 2.600856 -0.782634 0.531083 26 6 0 -0.088406 -1.432943 -1.550043 27 1 0 0.530133 -1.540625 -2.451651 28 1 0 -0.269630 -2.440521 -1.156300 29 1 0 -1.057718 -1.036064 -1.858192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3932139 1.1588095 1.0865960 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.8050843464 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.37D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556354/Gau-19245.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996979 -0.044186 0.007469 0.063433 Ang= -8.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.114058367 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0097 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 -0.001256191 0.000654703 -0.004896917 2 6 -0.002161905 0.001066804 0.001604517 3 6 0.002590278 -0.002636669 0.002363249 4 6 0.002598497 -0.001850944 -0.000415791 5 6 -0.000580125 0.001162436 0.001154906 6 6 -0.000173125 -0.001178332 0.000135600 7 6 -0.000341010 -0.001666898 0.000809331 8 1 0.000423226 0.000031114 -0.000607960 9 1 0.000851205 -0.000161186 -0.000433305 10 1 -0.000247219 0.001099157 0.000879448 11 1 -0.000283154 0.000322223 0.000475282 12 1 -0.000435919 0.001384893 0.001585851 13 1 -0.000343669 0.000755064 0.000653568 14 1 -0.000706888 0.000962812 0.001118969 15 8 -0.002825564 0.000375718 -0.000749802 16 1 0.003018312 -0.000992782 0.000657066 17 1 0.000312132 0.001208829 -0.000741254 18 6 0.000024823 -0.000162853 -0.001907453 19 1 0.000592821 -0.000963134 0.000339266 20 1 0.000052681 -0.000373280 0.000065490 21 1 0.000263235 -0.000534707 -0.000356845 22 6 -0.003238175 -0.001060421 -0.000026367 23 1 0.000443874 0.000117919 -0.000305725 24 1 0.000077919 0.000689081 -0.000006280 25 1 0.001125128 0.000388782 0.000354072 26 6 0.003766463 0.002258337 -0.002469948 27 1 -0.001078389 -0.000118167 0.000262696 28 1 -0.000427099 -0.000495330 -0.000267299 29 1 -0.002042161 -0.000283170 0.000725633 ------------------------------------------------------------------- Cartesian Forces: Max 0.004896917 RMS 0.001344191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003103678 RMS 0.000756579 Search for a local minimum. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.04D-03 DEPred=-9.04D-03 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5712D-01 Trust test= 8.89D-01 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00294 0.00392 0.00644 Eigenvalues --- 0.01587 0.01715 0.02199 0.02605 0.02928 Eigenvalues --- 0.03522 0.03744 0.04124 0.04153 0.04258 Eigenvalues --- 0.04562 0.05033 0.05079 0.05088 0.05133 Eigenvalues --- 0.05271 0.05443 0.05514 0.05527 0.05543 Eigenvalues --- 0.05629 0.05918 0.06163 0.06727 0.06776 Eigenvalues --- 0.06847 0.07049 0.07528 0.08173 0.09013 Eigenvalues --- 0.09111 0.10509 0.11262 0.11860 0.14087 Eigenvalues --- 0.15753 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16139 Eigenvalues --- 0.17187 0.21353 0.23728 0.25033 0.25381 Eigenvalues --- 0.25698 0.27174 0.27861 0.28098 0.28247 Eigenvalues --- 0.28794 0.29405 0.31210 0.31869 0.32038 Eigenvalues --- 0.32053 0.32054 0.32085 0.32136 0.32170 Eigenvalues --- 0.32207 0.32216 0.32225 0.32235 0.32261 Eigenvalues --- 0.32273 0.32445 0.32591 0.32827 0.44415 Eigenvalues --- 0.58344 RFO step: Lambda=-9.09297260D-04 EMin= 2.29972505D-03 Quartic linear search produced a step of -0.01987. Iteration 1 RMS(Cart)= 0.02400119 RMS(Int)= 0.00043756 Iteration 2 RMS(Cart)= 0.00047174 RMS(Int)= 0.00003220 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00003219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96673 0.00271 -0.00069 0.01457 0.01391 2.98063 R2 2.94959 0.00042 -0.00053 0.00358 0.00308 2.95267 R3 2.90846 0.00139 0.00020 0.00412 0.00432 2.91278 R4 2.90580 0.00195 0.00017 0.00610 0.00627 2.91208 R5 2.93177 0.00310 0.00003 0.00964 0.00966 2.94143 R6 2.93969 0.00043 -0.00015 0.00356 0.00341 2.94310 R7 2.88713 -0.00279 0.00002 -0.00928 -0.00926 2.87787 R8 2.95668 -0.00114 -0.00085 -0.00412 -0.00502 2.95166 R9 2.70101 -0.00052 -0.00081 0.00168 0.00088 2.70189 R10 2.08335 -0.00116 0.00056 -0.00550 -0.00494 2.07840 R11 2.91882 0.00161 0.00004 0.00524 0.00526 2.92409 R12 2.06878 -0.00013 0.00073 -0.00297 -0.00224 2.06655 R13 2.07484 -0.00075 0.00065 -0.00457 -0.00392 2.07092 R14 2.92247 0.00095 -0.00005 0.00264 0.00259 2.92506 R15 2.07533 -0.00200 0.00068 -0.00849 -0.00781 2.06752 R16 2.95261 -0.00205 -0.00076 -0.00301 -0.00375 2.94886 R17 2.07140 -0.00085 0.00072 -0.00511 -0.00439 2.06701 R18 2.07173 -0.00022 0.00071 -0.00319 -0.00247 2.06926 R19 2.07027 -0.00041 0.00071 -0.00374 -0.00303 2.06724 R20 2.07246 -0.00013 0.00069 -0.00283 -0.00214 2.07032 R21 1.82562 0.00308 -0.00090 0.00820 0.00730 1.83293 R22 2.06844 -0.00078 0.00069 -0.00478 -0.00409 2.06435 R23 2.07286 -0.00004 0.00061 -0.00226 -0.00165 2.07120 R24 2.07386 -0.00030 0.00061 -0.00303 -0.00242 2.07143 R25 2.07314 -0.00020 0.00062 -0.00278 -0.00216 2.07098 R26 2.07359 -0.00009 0.00062 -0.00244 -0.00183 2.07176 R27 2.06790 -0.00075 0.00059 -0.00432 -0.00373 2.06417 R28 2.07619 -0.00032 0.00056 -0.00297 -0.00241 2.07379 R29 2.07275 -0.00018 0.00062 -0.00273 -0.00211 2.07065 R30 2.06321 -0.00167 0.00062 -0.00718 -0.00655 2.05665 A1 1.63549 -0.00165 -0.00082 -0.01136 -0.01225 1.62324 A2 2.00182 0.00016 0.00029 -0.00809 -0.00784 1.99398 A3 2.00495 0.00105 0.00055 0.00848 0.00910 2.01405 A4 1.97770 0.00095 0.00026 0.00093 0.00109 1.97879 A5 1.99050 0.00057 0.00004 0.00840 0.00848 1.99898 A6 1.85387 -0.00095 -0.00029 0.00103 0.00073 1.85460 A7 1.79145 0.00069 0.00077 0.01161 0.01240 1.80385 A8 1.76651 0.00047 0.00049 0.00029 0.00078 1.76728 A9 2.06556 -0.00084 -0.00069 -0.00193 -0.00262 2.06294 A10 1.82889 -0.00094 -0.00010 -0.01031 -0.01040 1.81849 A11 1.99152 0.00041 0.00014 0.00025 0.00032 1.99184 A12 1.98869 0.00019 -0.00046 -0.00015 -0.00060 1.98809 A13 1.80441 -0.00027 -0.00018 -0.00158 -0.00179 1.80262 A14 1.92976 0.00082 0.00066 0.00335 0.00400 1.93376 A15 1.90457 0.00018 0.00104 0.00194 0.00301 1.90757 A16 1.98893 -0.00058 -0.00073 -0.00264 -0.00336 1.98557 A17 1.93716 0.00031 0.00033 0.00137 0.00173 1.93889 A18 1.89662 -0.00040 -0.00099 -0.00208 -0.00307 1.89355 A19 1.80570 -0.00008 -0.00045 -0.00139 -0.00188 1.80382 A20 1.91980 -0.00033 0.00091 -0.01039 -0.00951 1.91029 A21 1.97675 -0.00090 -0.00035 -0.00911 -0.00941 1.96735 A22 1.94997 0.00031 -0.00014 0.00578 0.00563 1.95560 A23 1.94760 0.00062 0.00020 0.00713 0.00729 1.95489 A24 1.86572 0.00035 -0.00014 0.00742 0.00717 1.87289 A25 1.78178 0.00161 0.00064 0.01812 0.01883 1.80061 A26 1.79301 0.00041 0.00030 -0.00342 -0.00325 1.78977 A27 2.02305 -0.00121 -0.00039 -0.00879 -0.00917 2.01389 A28 1.86422 -0.00103 0.00000 -0.00188 -0.00186 1.86236 A29 1.99042 -0.00004 -0.00026 -0.00352 -0.00379 1.98663 A30 1.98783 0.00037 -0.00017 0.00119 0.00103 1.98886 A31 1.79182 0.00036 -0.00006 -0.00257 -0.00272 1.78910 A32 1.94940 0.00013 -0.00014 0.00376 0.00359 1.95300 A33 1.94251 0.00013 0.00030 0.00323 0.00357 1.94608 A34 1.95733 -0.00060 -0.00013 -0.00745 -0.00753 1.94980 A35 1.96755 -0.00043 -0.00011 -0.00270 -0.00280 1.96475 A36 1.85769 0.00039 0.00013 0.00549 0.00557 1.86326 A37 1.81939 -0.00011 -0.00056 -0.00025 -0.00090 1.81848 A38 1.92704 0.00003 0.00045 -0.00154 -0.00104 1.92600 A39 1.94611 0.00011 0.00040 -0.00049 -0.00008 1.94602 A40 1.95049 -0.00019 -0.00005 -0.00206 -0.00210 1.94839 A41 1.97208 -0.00024 -0.00019 -0.00358 -0.00373 1.96836 A42 1.85083 0.00039 -0.00003 0.00756 0.00751 1.85834 A43 1.88293 -0.00156 -0.00021 -0.00877 -0.00898 1.87395 A44 1.94991 -0.00061 -0.00005 -0.00311 -0.00318 1.94673 A45 1.93477 -0.00000 0.00014 0.00078 0.00093 1.93569 A46 1.93990 -0.00083 -0.00024 -0.00595 -0.00621 1.93370 A47 1.88717 0.00069 -0.00020 0.00813 0.00793 1.89509 A48 1.87274 0.00051 0.00025 -0.00024 -0.00001 1.87273 A49 1.87631 0.00034 0.00011 0.00085 0.00096 1.87727 A50 1.93273 -0.00010 0.00003 -0.00144 -0.00141 1.93132 A51 1.91883 0.00005 0.00017 -0.00054 -0.00036 1.91847 A52 2.00121 -0.00121 0.00033 -0.00765 -0.00732 1.99389 A53 1.87171 -0.00017 0.00012 -0.00336 -0.00325 1.86846 A54 1.86743 0.00077 -0.00031 0.00622 0.00591 1.87333 A55 1.86627 0.00076 -0.00037 0.00730 0.00693 1.87320 A56 1.92101 -0.00041 0.00012 -0.00147 -0.00137 1.91964 A57 1.93193 -0.00060 0.00007 -0.00736 -0.00732 1.92461 A58 1.99016 -0.00058 0.00055 -0.00348 -0.00294 1.98722 A59 1.87294 0.00006 0.00010 -0.00416 -0.00409 1.86885 A60 1.87952 0.00121 -0.00077 0.01639 0.01562 1.89513 A61 1.86351 0.00042 -0.00013 0.00058 0.00043 1.86394 D1 0.93490 -0.00072 -0.00032 -0.01188 -0.01220 0.92271 D2 -0.95228 -0.00006 -0.00061 -0.00429 -0.00488 -0.95716 D3 -3.13821 -0.00016 0.00003 -0.00311 -0.00309 -3.14130 D4 2.99082 -0.00050 -0.00039 -0.01967 -0.02000 2.97082 D5 1.10364 0.00016 -0.00067 -0.01207 -0.01269 1.09095 D6 -1.08229 0.00006 -0.00004 -0.01090 -0.01090 -1.09319 D7 -1.13671 -0.00079 -0.00006 -0.01791 -0.01797 -1.15467 D8 -3.02389 -0.00013 -0.00035 -0.01032 -0.01065 -3.03454 D9 1.07337 -0.00023 0.00028 -0.00915 -0.00886 1.06450 D10 -0.96359 0.00034 -0.00016 0.01408 0.01388 -0.94971 D11 0.96653 -0.00011 0.00016 0.01683 0.01693 0.98347 D12 -3.13758 -0.00007 -0.00007 0.01038 0.01029 -3.12729 D13 -3.03940 0.00074 -0.00013 0.02896 0.02882 -3.01058 D14 -1.10928 0.00028 0.00019 0.03171 0.03188 -1.07741 D15 1.06979 0.00032 -0.00004 0.02526 0.02523 1.09502 D16 1.11986 0.00083 0.00003 0.02027 0.02026 1.14013 D17 3.04998 0.00037 0.00035 0.02302 0.02332 3.07330 D18 -1.05413 0.00041 0.00012 0.01657 0.01667 -1.03746 D19 1.23372 0.00076 0.00033 -0.00420 -0.00384 1.22988 D20 -2.98427 0.00051 0.00060 -0.00958 -0.00894 -2.99321 D21 -0.88129 0.00070 0.00048 -0.00578 -0.00527 -0.88655 D22 3.08380 -0.00062 -0.00037 -0.02248 -0.02288 3.06093 D23 -1.13419 -0.00087 -0.00010 -0.02785 -0.02797 -1.16217 D24 0.96879 -0.00069 -0.00022 -0.02405 -0.02430 0.94449 D25 -1.00066 0.00003 -0.00037 -0.01033 -0.01071 -1.01137 D26 1.06453 -0.00022 -0.00010 -0.01571 -0.01581 1.04872 D27 -3.11567 -0.00003 -0.00022 -0.01191 -0.01213 -3.12780 D28 3.03360 -0.00013 -0.00038 -0.04540 -0.04578 2.98782 D29 -1.18200 -0.00069 -0.00013 -0.05604 -0.05616 -1.23816 D30 0.91945 -0.00099 0.00015 -0.06316 -0.06299 0.85646 D31 1.17387 0.00096 0.00030 -0.04142 -0.04115 1.13273 D32 -3.04172 0.00040 0.00055 -0.05206 -0.05152 -3.09325 D33 -0.94027 0.00010 0.00083 -0.05918 -0.05836 -0.99863 D34 -1.01706 0.00007 0.00016 -0.04907 -0.04891 -1.06596 D35 1.05053 -0.00048 0.00041 -0.05971 -0.05929 0.99125 D36 -3.13120 -0.00079 0.00069 -0.06683 -0.06612 3.08586 D37 -0.56973 -0.00005 0.00034 -0.00163 -0.00123 -0.57096 D38 1.56570 -0.00048 -0.00031 -0.00397 -0.00422 1.56147 D39 -2.63236 -0.00035 -0.00044 -0.00327 -0.00366 -2.63602 D40 1.26962 0.00040 0.00110 -0.00057 0.00049 1.27010 D41 -2.87814 -0.00003 0.00045 -0.00291 -0.00250 -2.88064 D42 -0.79302 0.00010 0.00032 -0.00221 -0.00194 -0.79495 D43 -2.82656 0.00022 0.00054 -0.00818 -0.00764 -2.83419 D44 -0.69113 -0.00021 -0.00011 -0.01051 -0.01062 -0.70176 D45 1.39399 -0.00008 -0.00024 -0.00982 -0.01006 1.38393 D46 0.61319 0.00034 0.00081 -0.00788 -0.00709 0.60610 D47 -1.48406 0.00061 0.00097 -0.00452 -0.00355 -1.48761 D48 2.74631 0.00003 0.00045 -0.01262 -0.01219 2.73412 D49 -1.24463 -0.00030 -0.00015 -0.01750 -0.01766 -1.26229 D50 2.94130 -0.00003 0.00001 -0.01414 -0.01413 2.92717 D51 0.88849 -0.00061 -0.00051 -0.02224 -0.02277 0.86572 D52 2.84976 -0.00026 0.00003 -0.01017 -0.01016 2.83961 D53 0.75251 0.00001 0.00019 -0.00681 -0.00663 0.74589 D54 -1.30030 -0.00056 -0.00033 -0.01492 -0.01526 -1.31557 D55 -1.03999 -0.00054 -0.00004 -0.03261 -0.03264 -1.07263 D56 1.06615 -0.00008 -0.00023 -0.02383 -0.02407 1.04208 D57 -3.13131 -0.00020 -0.00015 -0.02616 -0.02632 3.12555 D58 1.07047 0.00011 0.00058 -0.01757 -0.01698 1.05349 D59 -3.10657 0.00056 0.00038 -0.00880 -0.00841 -3.11499 D60 -1.02085 0.00045 0.00046 -0.01112 -0.01066 -1.03151 D61 -3.11296 -0.00068 0.00021 -0.03133 -0.03111 3.13911 D62 -1.00682 -0.00023 0.00001 -0.02255 -0.02254 -1.02936 D63 1.07890 -0.00034 0.00009 -0.02487 -0.02479 1.05411 D64 -0.04435 0.00013 -0.00062 0.00740 0.00673 -0.03762 D65 2.04096 0.00029 -0.00062 0.00839 0.00773 2.04869 D66 -2.15578 -0.00009 -0.00040 0.00454 0.00412 -2.15166 D67 -2.13978 -0.00038 -0.00092 0.00576 0.00482 -2.13496 D68 -0.05447 -0.00022 -0.00092 0.00675 0.00581 -0.04865 D69 2.03198 -0.00060 -0.00070 0.00290 0.00221 2.03419 D70 1.99545 0.00034 0.00065 0.00942 0.01004 2.00549 D71 -2.20243 0.00050 0.00065 0.01041 0.01104 -2.19138 D72 -0.11599 0.00012 0.00087 0.00656 0.00744 -0.10855 D73 2.99253 0.00054 0.00015 0.02204 0.02222 3.01475 D74 -1.26727 0.00038 -0.00011 0.02063 0.02052 -1.24676 D75 0.90261 0.00007 -0.00088 0.01894 0.01804 0.92065 D76 0.64736 0.00060 0.00076 -0.00664 -0.00597 0.64139 D77 -1.22830 -0.00014 0.00018 -0.00926 -0.00909 -1.23739 D78 2.84293 0.00021 0.00057 -0.00685 -0.00631 2.83662 D79 -1.41710 0.00089 0.00003 0.00363 0.00362 -1.41348 D80 2.99042 0.00015 -0.00056 0.00101 0.00051 2.99093 D81 0.77846 0.00050 -0.00016 0.00342 0.00329 0.78175 D82 2.77840 -0.00020 0.00017 -0.01464 -0.01457 2.76383 D83 0.90273 -0.00094 -0.00041 -0.01726 -0.01768 0.88505 D84 -1.30923 -0.00059 -0.00002 -0.01485 -0.01490 -1.32412 D85 -0.61406 -0.00092 -0.00008 -0.02623 -0.02636 -0.64041 D86 1.48636 -0.00135 -0.00034 -0.03472 -0.03511 1.45125 D87 -2.72316 -0.00068 -0.00006 -0.02313 -0.02321 -2.74637 D88 1.25364 0.00067 0.00074 -0.00833 -0.00759 1.24605 D89 -2.92913 0.00024 0.00049 -0.01681 -0.01635 -2.94547 D90 -0.85547 0.00091 0.00076 -0.00522 -0.00444 -0.85991 D91 -2.81605 0.00008 0.00029 -0.01353 -0.01324 -2.82929 D92 -0.71563 -0.00035 0.00004 -0.02201 -0.02200 -0.73762 D93 1.35803 0.00032 0.00031 -0.01042 -0.01009 1.34794 D94 -0.00425 0.00002 -0.00038 0.01891 0.01848 0.01423 D95 2.07715 -0.00011 -0.00021 0.01586 0.01562 2.09278 D96 -2.12017 0.00010 -0.00042 0.02165 0.02122 -2.09895 D97 -2.09918 -0.00005 -0.00012 0.01967 0.01953 -2.07965 D98 -0.01778 -0.00018 0.00005 0.01663 0.01667 -0.00111 D99 2.06808 0.00002 -0.00016 0.02242 0.02227 2.09035 D100 2.08757 0.00018 -0.00012 0.01984 0.01968 2.10725 D101 -2.11421 0.00005 0.00005 0.01679 0.01683 -2.09739 D102 -0.02836 0.00025 -0.00015 0.02258 0.02243 -0.00593 Item Value Threshold Converged? Maximum Force 0.003104 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.134602 0.001800 NO RMS Displacement 0.024012 0.001200 NO Predicted change in Energy=-4.821947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009960 -0.008000 -0.013727 2 6 0 -0.011151 0.016513 1.563225 3 6 0 1.498356 0.018361 1.942956 4 6 0 2.156197 -0.822742 0.803006 5 6 0 0.949560 -1.255403 -0.063684 6 6 0 0.162323 -2.302570 0.760708 7 6 0 -0.483687 -1.432515 1.883534 8 1 0 -1.575850 -1.490351 1.860504 9 1 0 -0.177306 -1.741728 2.888909 10 1 0 -0.594679 -2.811624 0.157178 11 1 0 0.823426 -3.079384 1.158871 12 1 0 1.224971 -1.595341 -1.066485 13 1 0 2.857749 -0.195448 0.246028 14 1 0 2.718721 -1.683239 1.182573 15 8 0 1.997269 1.355170 2.033991 16 1 0 2.900643 1.303921 2.383391 17 1 0 1.627917 -0.469635 2.920057 18 6 0 -0.828376 1.099358 2.255194 19 1 0 -0.463057 2.098287 2.006119 20 1 0 -1.885028 1.033163 1.971655 21 1 0 -0.771083 0.993608 3.344731 22 6 0 -1.367041 -0.253231 -0.661473 23 1 0 -2.017077 0.619214 -0.529850 24 1 0 -1.250108 -0.407196 -1.740619 25 1 0 -1.901138 -1.119761 -0.265231 26 6 0 0.584866 1.253473 -0.686681 27 1 0 0.703699 1.082732 -1.764185 28 1 0 -0.106506 2.095323 -0.568612 29 1 0 1.541877 1.572843 -0.278508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577283 0.000000 3 C 2.458582 1.556538 0.000000 4 C 2.436636 2.445339 1.561952 0.000000 5 C 1.562485 2.277623 2.439314 1.547359 0.000000 6 C 2.426523 2.460136 2.927356 2.483387 1.547876 7 C 2.423330 1.557424 2.457044 2.916908 2.424298 8 H 2.867908 2.192555 3.425456 3.936010 3.183613 9 H 3.386175 2.208270 2.607793 3.262018 3.197522 10 H 2.873170 3.211826 3.946975 3.455440 2.203470 11 H 3.386756 3.231810 3.265936 2.644872 2.199422 12 H 2.259249 3.322867 3.425713 2.226901 1.094084 13 H 2.865749 3.163941 2.184772 1.093571 2.204680 14 H 3.402198 3.238249 2.227760 1.095883 2.205931 15 O 3.162400 2.459141 1.429776 2.506767 3.508992 16 H 3.977858 3.287649 1.952705 2.752183 4.042900 17 H 3.382009 2.182631 1.099843 2.210355 3.159163 18 C 2.660273 1.522902 2.584517 3.835492 3.752752 19 H 2.956344 2.175812 2.859585 4.103704 4.186503 20 H 2.935428 2.170669 3.532412 4.598002 4.173131 21 H 3.590610 2.169326 2.840147 4.281175 4.431247 22 C 1.541377 2.619251 3.881663 3.857752 2.593904 23 H 2.183726 2.961072 4.339823 4.612153 3.540118 24 H 2.174692 3.553861 4.615612 4.271489 2.893113 25 H 2.225211 2.864685 4.210460 4.206105 2.861031 26 C 1.541006 2.635789 3.045481 2.999820 2.610668 27 H 2.176023 3.566439 3.937925 3.511560 2.901556 28 H 2.178400 2.979139 3.632812 3.939069 3.549308 29 H 2.217193 2.868108 2.711681 2.699239 2.897579 6 7 8 9 10 6 C 0.000000 7 C 1.560469 0.000000 8 H 2.211446 1.093935 0.000000 9 H 2.226911 1.095565 1.754062 0.000000 10 H 1.093817 2.212366 2.368496 2.963314 0.000000 11 H 1.095003 2.223929 2.962066 2.404958 1.756732 12 H 2.228907 3.413009 4.052516 4.199161 2.507553 13 H 3.459794 3.921346 4.892862 4.311306 4.332613 14 H 2.663965 3.287800 4.352026 3.361841 3.647370 15 O 4.285713 3.734831 4.571024 3.879489 5.253836 16 H 4.810225 4.380825 5.302862 4.359506 5.840463 17 H 3.189107 2.541730 3.525427 2.208623 4.249511 18 C 3.845528 2.582116 2.724168 2.982827 4.444329 19 H 4.616243 3.532990 3.760032 3.950530 5.248156 20 H 4.096968 2.837444 2.544812 3.384921 4.442939 21 H 4.291061 2.846711 3.003437 2.835913 4.967031 22 C 2.925977 2.940762 2.816813 4.029430 2.795015 23 H 3.866800 3.519275 3.218499 4.543866 3.777019 24 H 3.441517 3.843587 3.774575 4.936032 3.132490 25 H 2.590262 2.593100 2.182177 3.647881 2.178913 26 C 3.862501 3.868119 4.322663 4.726202 4.316068 27 H 4.257751 4.587178 4.995545 5.514076 4.532487 28 H 4.602262 4.312878 4.573470 5.165503 4.984296 29 H 4.242872 4.220132 4.866082 4.896377 4.896759 11 12 13 14 15 11 H 0.000000 12 H 2.704779 0.000000 13 H 3.645385 2.519594 0.000000 14 H 2.354129 2.701347 1.763510 0.000000 15 O 4.670011 4.349127 2.518264 3.236871 0.000000 16 H 5.002763 4.807831 2.611181 3.224622 0.969944 17 H 3.249580 4.161982 2.956027 2.383598 2.061904 18 C 4.625176 4.744596 4.393266 4.634141 2.845811 19 H 5.401958 5.092468 4.403056 5.010178 2.570254 20 H 4.990930 5.080494 5.194344 5.403332 3.896126 21 H 4.889755 5.490511 4.917747 4.900936 3.084240 22 C 4.012348 2.946833 4.321545 4.705197 4.601201 23 H 4.959825 3.962715 5.002958 5.537280 4.819738 24 H 4.455016 2.827041 4.567942 5.091654 5.281956 25 H 3.645742 3.262015 4.874705 4.874089 5.158418 26 C 4.715572 2.944440 2.852248 4.083103 3.067129 27 H 5.087416 2.816130 3.211640 4.516004 4.021652 28 H 5.534126 3.954960 3.833807 5.032503 3.427424 29 H 4.921935 3.280051 2.265726 3.757898 2.366942 16 17 18 19 20 16 H 0.000000 17 H 2.247964 0.000000 18 C 3.736825 2.989508 0.000000 19 H 3.476755 3.435358 1.092409 0.000000 20 H 4.810974 3.936832 1.096033 1.776986 0.000000 21 H 3.808154 2.841941 1.096155 1.762691 1.768552 22 C 5.468916 4.673752 3.259847 3.669179 2.975984 23 H 5.756714 5.135507 3.065945 3.321712 2.538960 24 H 6.096237 5.478031 4.291164 4.575472 4.032212 25 H 5.995542 4.798224 3.525316 4.193202 3.104674 26 C 3.845869 4.131056 3.267359 3.010487 3.635335 27 H 4.698709 5.020572 4.301505 4.075275 4.545378 28 H 4.287607 4.664552 3.080085 2.599303 3.277847 29 H 3.000711 3.796043 3.501705 3.084700 4.134993 21 22 23 24 25 21 H 0.000000 22 C 4.237858 0.000000 23 H 4.087181 1.095916 0.000000 24 H 5.296461 1.096328 1.762874 0.000000 25 H 4.333033 1.092311 1.762811 1.763055 0.000000 26 C 4.261269 2.465914 2.682720 2.689932 3.462669 27 H 5.318266 2.699766 3.023418 2.457194 3.725993 28 H 4.119428 2.667072 2.414680 2.990656 3.694524 29 H 4.337414 3.455866 3.693066 3.722029 4.370887 26 27 28 29 26 C 0.000000 27 H 1.097401 0.000000 28 H 1.095740 1.763850 0.000000 29 H 1.088335 1.774820 1.753371 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668066 -0.565923 -0.499003 2 6 0 -0.202398 -0.200936 0.764682 3 6 0 -1.372440 0.633294 0.166457 4 6 0 -0.707255 1.371768 -1.038483 5 6 0 0.771640 0.923395 -0.960049 6 6 0 1.381934 1.617998 0.281316 7 6 0 0.703060 0.856870 1.462365 8 1 0 1.441128 0.363612 2.101620 9 1 0 0.120123 1.517535 2.113494 10 1 0 2.470989 1.519987 0.309427 11 1 0 1.161141 2.690473 0.290222 12 1 0 1.333706 1.090478 -1.883729 13 1 0 -1.184147 1.052633 -1.969410 14 1 0 -0.809967 2.461052 -0.976277 15 8 0 -2.461211 -0.214684 -0.207403 16 1 0 -3.200615 0.358914 -0.462468 17 1 0 -1.730904 1.349320 0.920422 18 6 0 -0.649407 -1.331763 1.681548 19 1 0 -1.283152 -2.048679 1.154523 20 1 0 0.214433 -1.866012 2.093433 21 1 0 -1.230298 -0.941949 2.525448 22 6 0 2.033209 -1.199321 -0.165783 23 1 0 1.902859 -2.213200 0.229299 24 1 0 2.637788 -1.284332 -1.076383 25 1 0 2.621522 -0.638746 0.564139 26 6 0 -0.006540 -1.505509 -1.517228 27 1 0 0.604977 -1.575177 -2.425788 28 1 0 -0.086625 -2.517535 -1.104874 29 1 0 -1.012491 -1.200129 -1.798793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3911873 1.1553828 1.0797525 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 714.9620387796 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.38D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556354/Gau-19245.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999719 0.014616 0.002014 -0.018566 Ang= 2.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.114376674 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0097 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 0.001257723 0.000031363 -0.000049699 2 6 -0.000419196 0.000285707 0.001136287 3 6 -0.000240101 -0.000498029 -0.000786570 4 6 -0.001066114 0.000827796 -0.000534425 5 6 -0.000993590 -0.000236412 0.000561022 6 6 0.001077609 0.000194588 0.000689655 7 6 -0.000056020 -0.000272829 -0.000658246 8 1 -0.000607105 -0.000190185 0.000103575 9 1 0.000327527 -0.000018295 0.000302641 10 1 -0.000172568 -0.000094003 -0.000336768 11 1 0.000295746 -0.000354410 0.000252622 12 1 0.000346868 -0.000203450 -0.000826835 13 1 0.000148288 0.000828213 -0.000681967 14 1 -0.000118618 -0.000457687 0.000078770 15 8 0.000163266 0.000113979 0.000151389 16 1 -0.000253320 -0.000073621 -0.000695049 17 1 -0.000191370 0.000414576 0.000547562 18 6 0.000118528 -0.000419894 -0.000605997 19 1 0.000357430 0.000639920 -0.000171412 20 1 -0.000423609 0.000099916 -0.000086008 21 1 -0.000139375 -0.000144397 0.000744648 22 6 -0.000427780 -0.000331451 0.000406351 23 1 -0.000038352 0.000485286 0.000148829 24 1 0.000106919 0.000029775 -0.000596237 25 1 -0.000109059 0.000096046 -0.000141525 26 6 0.000481129 -0.000608643 0.000236792 27 1 0.000037741 -0.000211490 -0.000232467 28 1 -0.000694281 0.000381841 0.000056852 29 1 0.001231684 -0.000314210 0.000986211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257723 RMS 0.000492984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001361403 RMS 0.000388261 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.18D-04 DEPred=-4.82D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 8.4853D-01 7.0380D-01 Trust test= 6.60D-01 RLast= 2.35D-01 DXMaxT set to 7.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00223 0.00230 0.00295 0.00382 0.00652 Eigenvalues --- 0.01515 0.02182 0.02260 0.02693 0.02930 Eigenvalues --- 0.03532 0.03662 0.04103 0.04241 0.04309 Eigenvalues --- 0.04557 0.05055 0.05078 0.05107 0.05174 Eigenvalues --- 0.05269 0.05455 0.05532 0.05585 0.05611 Eigenvalues --- 0.05666 0.05925 0.06166 0.06694 0.06770 Eigenvalues --- 0.06878 0.07026 0.07606 0.08160 0.08921 Eigenvalues --- 0.09062 0.10509 0.11151 0.11914 0.14233 Eigenvalues --- 0.14973 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16285 Eigenvalues --- 0.17255 0.21920 0.23424 0.25319 0.25449 Eigenvalues --- 0.25728 0.27492 0.28004 0.28116 0.28338 Eigenvalues --- 0.29048 0.29889 0.31580 0.31914 0.32046 Eigenvalues --- 0.32054 0.32054 0.32108 0.32137 0.32175 Eigenvalues --- 0.32207 0.32217 0.32234 0.32236 0.32269 Eigenvalues --- 0.32314 0.32540 0.32724 0.33742 0.44404 Eigenvalues --- 0.58085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.52293998D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.27939 -0.27939 Iteration 1 RMS(Cart)= 0.01999231 RMS(Int)= 0.00017481 Iteration 2 RMS(Cart)= 0.00022910 RMS(Int)= 0.00001787 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98063 -0.00024 0.00389 -0.00015 0.00375 2.98439 R2 2.95267 -0.00076 0.00086 -0.00155 -0.00066 2.95201 R3 2.91278 0.00045 0.00121 0.00133 0.00254 2.91532 R4 2.91208 -0.00068 0.00175 -0.00166 0.00009 2.91217 R5 2.94143 -0.00087 0.00270 -0.00088 0.00182 2.94325 R6 2.94310 0.00066 0.00095 0.00127 0.00222 2.94532 R7 2.87787 0.00012 -0.00259 0.00005 -0.00254 2.87533 R8 2.95166 -0.00038 -0.00140 0.00187 0.00045 2.95211 R9 2.70189 -0.00003 0.00024 -0.00000 0.00024 2.70213 R10 2.07840 0.00028 -0.00138 0.00052 -0.00086 2.07754 R11 2.92409 -0.00114 0.00147 -0.00279 -0.00132 2.92276 R12 2.06655 0.00092 -0.00062 0.00209 0.00147 2.06802 R13 2.07092 0.00033 -0.00110 0.00065 -0.00045 2.07047 R14 2.92506 0.00002 0.00072 -0.00082 -0.00010 2.92497 R15 2.06752 0.00091 -0.00218 0.00193 -0.00025 2.06727 R16 2.94886 0.00063 -0.00105 -0.00178 -0.00284 2.94602 R17 2.06701 0.00035 -0.00123 0.00069 -0.00054 2.06648 R18 2.06926 0.00052 -0.00069 0.00115 0.00046 2.06972 R19 2.06724 0.00061 -0.00085 0.00135 0.00051 2.06774 R20 2.07032 0.00037 -0.00060 0.00081 0.00021 2.07053 R21 1.83293 -0.00048 0.00204 -0.00039 0.00165 1.83458 R22 2.06435 0.00074 -0.00114 0.00162 0.00048 2.06483 R23 2.07120 0.00043 -0.00046 0.00094 0.00048 2.07168 R24 2.07143 0.00075 -0.00068 0.00168 0.00100 2.07244 R25 2.07098 0.00043 -0.00060 0.00093 0.00033 2.07131 R26 2.07176 0.00059 -0.00051 0.00134 0.00083 2.07259 R27 2.06417 -0.00007 -0.00104 -0.00030 -0.00134 2.06283 R28 2.07379 0.00026 -0.00067 0.00054 -0.00013 2.07366 R29 2.07065 0.00074 -0.00059 0.00167 0.00108 2.07173 R30 2.05665 0.00136 -0.00183 0.00297 0.00114 2.05779 A1 1.62324 0.00051 -0.00342 0.00217 -0.00135 1.62190 A2 1.99398 -0.00023 -0.00219 0.00424 0.00205 1.99603 A3 2.01405 -0.00050 0.00254 -0.00900 -0.00646 2.00759 A4 1.97879 0.00003 0.00030 0.00804 0.00834 1.98713 A5 1.99898 -0.00063 0.00237 -0.00999 -0.00764 1.99134 A6 1.85460 0.00071 0.00020 0.00407 0.00428 1.85888 A7 1.80385 -0.00066 0.00346 -0.01336 -0.00991 1.79394 A8 1.76728 -0.00000 0.00022 0.00765 0.00785 1.77513 A9 2.06294 0.00018 -0.00073 -0.00064 -0.00138 2.06155 A10 1.81849 0.00018 -0.00290 0.00394 0.00107 1.81956 A11 1.99184 0.00001 0.00009 0.00054 0.00058 1.99242 A12 1.98809 0.00023 -0.00017 0.00204 0.00186 1.98995 A13 1.80262 -0.00001 -0.00050 0.00013 -0.00040 1.80222 A14 1.93376 -0.00014 0.00112 -0.00318 -0.00207 1.93169 A15 1.90757 0.00010 0.00084 0.00226 0.00310 1.91067 A16 1.98557 -0.00036 -0.00094 -0.00491 -0.00586 1.97972 A17 1.93889 0.00035 0.00048 0.00561 0.00610 1.94499 A18 1.89355 0.00007 -0.00086 0.00028 -0.00057 1.89298 A19 1.80382 0.00040 -0.00052 0.00062 0.00007 1.80389 A20 1.91029 -0.00009 -0.00266 -0.00158 -0.00425 1.90605 A21 1.96735 -0.00012 -0.00263 0.00075 -0.00185 1.96550 A22 1.95560 -0.00027 0.00157 -0.00265 -0.00108 1.95452 A23 1.95489 -0.00026 0.00204 -0.00068 0.00135 1.95625 A24 1.87289 0.00031 0.00200 0.00327 0.00523 1.87812 A25 1.80061 -0.00078 0.00526 -0.01311 -0.00786 1.79276 A26 1.78977 0.00042 -0.00091 0.01203 0.01109 1.80085 A27 2.01389 0.00016 -0.00256 0.00034 -0.00226 2.01163 A28 1.86236 0.00015 -0.00052 0.00006 -0.00041 1.86195 A29 1.98663 -0.00008 -0.00106 -0.00116 -0.00224 1.98439 A30 1.98886 0.00010 0.00029 0.00174 0.00201 1.99086 A31 1.78910 -0.00005 -0.00076 0.00067 -0.00013 1.78897 A32 1.95300 -0.00015 0.00100 -0.00173 -0.00073 1.95226 A33 1.94608 0.00012 0.00100 0.00088 0.00189 1.94797 A34 1.94980 -0.00001 -0.00210 -0.00034 -0.00243 1.94737 A35 1.96475 0.00008 -0.00078 0.00010 -0.00066 1.96410 A36 1.86326 0.00002 0.00156 0.00038 0.00192 1.86517 A37 1.81848 -0.00011 -0.00025 0.00110 0.00079 1.81927 A38 1.92600 0.00025 -0.00029 0.00243 0.00215 1.92815 A39 1.94602 -0.00015 -0.00002 -0.00273 -0.00274 1.94328 A40 1.94839 0.00006 -0.00059 0.00101 0.00042 1.94881 A41 1.96836 -0.00003 -0.00104 -0.00209 -0.00310 1.96526 A42 1.85834 -0.00000 0.00210 0.00034 0.00243 1.86078 A43 1.87395 -0.00011 -0.00251 -0.00077 -0.00328 1.87067 A44 1.94673 -0.00017 -0.00089 -0.00086 -0.00176 1.94497 A45 1.93569 0.00017 0.00026 0.00080 0.00106 1.93675 A46 1.93370 0.00007 -0.00173 0.00017 -0.00157 1.93213 A47 1.89509 -0.00001 0.00221 0.00016 0.00238 1.89747 A48 1.87273 0.00006 -0.00000 0.00033 0.00032 1.87305 A49 1.87727 -0.00013 0.00027 -0.00060 -0.00033 1.87693 A50 1.93132 -0.00046 -0.00040 -0.00271 -0.00311 1.92821 A51 1.91847 -0.00008 -0.00010 -0.00040 -0.00051 1.91796 A52 1.99389 0.00040 -0.00204 0.00216 0.00012 1.99401 A53 1.86846 0.00013 -0.00091 -0.00045 -0.00136 1.86709 A54 1.87333 0.00006 0.00165 0.00054 0.00219 1.87552 A55 1.87320 -0.00005 0.00194 0.00082 0.00275 1.87595 A56 1.91964 0.00003 -0.00038 0.00004 -0.00035 1.91930 A57 1.92461 -0.00007 -0.00205 -0.00005 -0.00211 1.92250 A58 1.98722 -0.00115 -0.00082 -0.00598 -0.00681 1.98041 A59 1.86885 0.00014 -0.00114 0.00143 0.00028 1.86913 A60 1.89513 0.00049 0.00436 0.00192 0.00629 1.90142 A61 1.86394 0.00065 0.00012 0.00315 0.00325 1.86719 D1 0.92271 0.00040 -0.00341 0.01761 0.01418 0.93689 D2 -0.95716 0.00039 -0.00136 0.01482 0.01347 -0.94370 D3 -3.14130 -0.00002 -0.00086 0.00650 0.00564 -3.13566 D4 2.97082 0.00063 -0.00559 0.02913 0.02353 2.99435 D5 1.09095 0.00063 -0.00354 0.02634 0.02282 1.11377 D6 -1.09319 0.00022 -0.00305 0.01802 0.01499 -1.07820 D7 -1.15467 0.00100 -0.00502 0.03081 0.02577 -1.12890 D8 -3.03454 0.00100 -0.00298 0.02802 0.02506 -3.00948 D9 1.06450 0.00059 -0.00248 0.01970 0.01723 1.08174 D10 -0.94971 -0.00045 0.00388 -0.01791 -0.01404 -0.96374 D11 0.98347 -0.00040 0.00473 -0.01810 -0.01340 0.97007 D12 -3.12729 0.00013 0.00287 -0.00696 -0.00410 -3.13139 D13 -3.01058 -0.00047 0.00805 -0.02615 -0.01809 -3.02867 D14 -1.07741 -0.00041 0.00891 -0.02634 -0.01746 -1.09486 D15 1.09502 0.00012 0.00705 -0.01519 -0.00815 1.08687 D16 1.14013 -0.00095 0.00566 -0.03023 -0.02455 1.11558 D17 3.07330 -0.00090 0.00652 -0.03042 -0.02391 3.04939 D18 -1.03746 -0.00037 0.00466 -0.01927 -0.01461 -1.05206 D19 1.22988 -0.00021 -0.00107 -0.00951 -0.01057 1.21932 D20 -2.99321 -0.00038 -0.00250 -0.01197 -0.01445 -3.00766 D21 -0.88655 -0.00022 -0.00147 -0.00972 -0.01117 -0.89772 D22 3.06093 0.00031 -0.00639 0.00024 -0.00618 3.05475 D23 -1.16217 0.00014 -0.00782 -0.00222 -0.01006 -1.17223 D24 0.94449 0.00029 -0.00679 0.00003 -0.00678 0.93770 D25 -1.01137 0.00005 -0.00299 -0.00403 -0.00701 -1.01838 D26 1.04872 -0.00012 -0.00442 -0.00649 -0.01089 1.03783 D27 -3.12780 0.00003 -0.00339 -0.00424 -0.00762 -3.13542 D28 2.98782 -0.00012 -0.01279 -0.01912 -0.03191 2.95591 D29 -1.23816 0.00003 -0.01569 -0.01738 -0.03306 -1.27122 D30 0.85646 0.00003 -0.01760 -0.01743 -0.03502 0.82144 D31 1.13273 -0.00006 -0.01150 -0.01006 -0.02157 1.11115 D32 -3.09325 0.00009 -0.01439 -0.00832 -0.02273 -3.11597 D33 -0.99863 0.00009 -0.01631 -0.00837 -0.02468 -1.02331 D34 -1.06596 -0.00021 -0.01366 -0.01675 -0.03041 -1.09638 D35 0.99125 -0.00006 -0.01656 -0.01500 -0.03157 0.95968 D36 3.08586 -0.00005 -0.01847 -0.01506 -0.03352 3.05234 D37 -0.57096 0.00016 -0.00034 -0.00808 -0.00837 -0.57933 D38 1.56147 -0.00034 -0.00118 -0.01548 -0.01662 1.54486 D39 -2.63602 -0.00029 -0.00102 -0.01565 -0.01664 -2.65266 D40 1.27010 0.00000 0.00014 -0.00297 -0.00283 1.26728 D41 -2.88064 -0.00051 -0.00070 -0.01036 -0.01108 -2.89172 D42 -0.79495 -0.00045 -0.00054 -0.01054 -0.01109 -0.80605 D43 -2.83419 0.00043 -0.00213 0.00277 0.00065 -2.83354 D44 -0.70176 -0.00008 -0.00297 -0.00462 -0.00760 -0.70935 D45 1.38393 -0.00002 -0.00281 -0.00480 -0.00761 1.37632 D46 0.60610 -0.00022 -0.00198 -0.00314 -0.00515 0.60095 D47 -1.48761 -0.00035 -0.00099 -0.00618 -0.00719 -1.49481 D48 2.73412 -0.00041 -0.00341 -0.00645 -0.00988 2.72424 D49 -1.26229 0.00044 -0.00493 0.00755 0.00259 -1.25970 D50 2.92717 0.00030 -0.00395 0.00450 0.00055 2.92772 D51 0.86572 0.00024 -0.00636 0.00423 -0.00214 0.86358 D52 2.83961 0.00015 -0.00284 0.00278 -0.00007 2.83954 D53 0.74589 0.00001 -0.00185 -0.00027 -0.00211 0.74378 D54 -1.31557 -0.00005 -0.00426 -0.00054 -0.00479 -1.32036 D55 -1.07263 0.00031 -0.00912 -0.00339 -0.01250 -1.08514 D56 1.04208 0.00030 -0.00673 -0.00322 -0.00995 1.03213 D57 3.12555 0.00030 -0.00735 -0.00335 -0.01070 3.11485 D58 1.05349 -0.00046 -0.00474 -0.02246 -0.02721 1.02628 D59 -3.11499 -0.00047 -0.00235 -0.02229 -0.02465 -3.13964 D60 -1.03151 -0.00047 -0.00298 -0.02242 -0.02541 -1.05692 D61 3.13911 -0.00003 -0.00869 -0.01523 -0.02391 3.11521 D62 -1.02936 -0.00004 -0.00630 -0.01506 -0.02135 -1.05071 D63 1.05411 -0.00004 -0.00692 -0.01519 -0.02211 1.03201 D64 -0.03762 -0.00024 0.00188 -0.00027 0.00160 -0.03602 D65 2.04869 -0.00037 0.00216 -0.00376 -0.00161 2.04707 D66 -2.15166 -0.00012 0.00115 -0.00024 0.00091 -2.15075 D67 -2.13496 0.00013 0.00135 0.00609 0.00744 -2.12752 D68 -0.04865 0.00000 0.00162 0.00260 0.00422 -0.04443 D69 2.03419 0.00025 0.00062 0.00613 0.00674 2.04093 D70 2.00549 0.00004 0.00281 0.00503 0.00785 2.01334 D71 -2.19138 -0.00009 0.00309 0.00154 0.00463 -2.18675 D72 -0.10855 0.00016 0.00208 0.00507 0.00716 -0.10139 D73 3.01475 0.00046 0.00621 0.01825 0.02446 3.03920 D74 -1.24676 0.00013 0.00573 0.01316 0.01888 -1.22787 D75 0.92065 0.00039 0.00504 0.01721 0.02226 0.94291 D76 0.64139 0.00030 -0.00167 0.00861 0.00689 0.64827 D77 -1.23739 0.00009 -0.00254 0.00047 -0.00208 -1.23947 D78 2.83662 -0.00010 -0.00176 -0.00102 -0.00280 2.83382 D79 -1.41348 0.00030 0.00101 0.01138 0.01238 -1.40110 D80 2.99093 0.00008 0.00014 0.00325 0.00341 2.99434 D81 0.78175 -0.00010 0.00092 0.00176 0.00269 0.78445 D82 2.76383 0.00027 -0.00407 0.00953 0.00542 2.76925 D83 0.88505 0.00006 -0.00494 0.00140 -0.00355 0.88151 D84 -1.32412 -0.00013 -0.00416 -0.00010 -0.00426 -1.32839 D85 -0.64041 0.00058 -0.00736 0.01436 0.00703 -0.63338 D86 1.45125 0.00046 -0.00981 0.01351 0.00372 1.45497 D87 -2.74637 0.00046 -0.00648 0.01341 0.00695 -2.73941 D88 1.24605 -0.00006 -0.00212 0.00469 0.00258 1.24863 D89 -2.94547 -0.00018 -0.00457 0.00385 -0.00073 -2.94620 D90 -0.85991 -0.00019 -0.00124 0.00375 0.00251 -0.85740 D91 -2.82929 0.00002 -0.00370 0.00446 0.00075 -2.82854 D92 -0.73762 -0.00010 -0.00615 0.00361 -0.00255 -0.74018 D93 1.34794 -0.00010 -0.00282 0.00351 0.00068 1.34862 D94 0.01423 -0.00032 0.00516 -0.00726 -0.00210 0.01214 D95 2.09278 -0.00007 0.00436 -0.00320 0.00115 2.09393 D96 -2.09895 -0.00005 0.00593 -0.00350 0.00242 -2.09653 D97 -2.07965 -0.00011 0.00546 -0.00544 0.00002 -2.07963 D98 -0.00111 0.00015 0.00466 -0.00138 0.00327 0.00216 D99 2.09035 0.00017 0.00622 -0.00169 0.00454 2.09489 D100 2.10725 -0.00018 0.00550 -0.00576 -0.00026 2.10699 D101 -2.09739 0.00008 0.00470 -0.00170 0.00299 -2.09440 D102 -0.00593 0.00010 0.00627 -0.00200 0.00426 -0.00167 Item Value Threshold Converged? Maximum Force 0.001361 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.108343 0.001800 NO RMS Displacement 0.020014 0.001200 NO Predicted change in Energy=-1.797809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005870 -0.011202 -0.013059 2 6 0 -0.019565 0.009082 1.565876 3 6 0 1.493541 0.023614 1.934804 4 6 0 2.148531 -0.819463 0.794344 5 6 0 0.939161 -1.262946 -0.061750 6 6 0 0.165553 -2.312656 0.772157 7 6 0 -0.480484 -1.443325 1.893442 8 1 0 -1.572489 -1.510951 1.878185 9 1 0 -0.161843 -1.745982 2.897122 10 1 0 -0.592503 -2.827995 0.175844 11 1 0 0.833973 -3.083149 1.171055 12 1 0 1.211857 -1.603126 -1.065067 13 1 0 2.839771 -0.186059 0.229912 14 1 0 2.718408 -1.673825 1.176109 15 8 0 1.983665 1.365145 2.003378 16 1 0 2.898183 1.320200 2.326058 17 1 0 1.635897 -0.449630 2.916855 18 6 0 -0.839182 1.089372 2.256049 19 1 0 -0.464336 2.087906 2.018711 20 1 0 -1.893494 1.030189 1.961486 21 1 0 -0.793462 0.973978 3.345689 22 6 0 -1.372464 -0.234776 -0.668952 23 1 0 -2.011921 0.644007 -0.526665 24 1 0 -1.253157 -0.372266 -1.750506 25 1 0 -1.915905 -1.100688 -0.286247 26 6 0 0.605307 1.246504 -0.671620 27 1 0 0.757622 1.071462 -1.744139 28 1 0 -0.089509 2.089353 -0.578166 29 1 0 1.548422 1.561023 -0.227329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579270 0.000000 3 C 2.451235 1.557501 0.000000 4 C 2.428206 2.445892 1.562191 0.000000 5 C 1.562135 2.277362 2.439017 1.546658 0.000000 6 C 2.436956 2.460635 2.928047 2.482402 1.547825 7 C 2.433569 1.558599 2.459755 2.917009 2.422953 8 H 2.883967 2.195361 3.429086 3.936859 3.183275 9 H 3.392159 2.207421 2.607262 3.258518 3.193815 10 H 2.885837 3.210833 3.946795 3.453985 2.202686 11 H 3.394811 3.232074 3.266545 2.644664 2.200912 12 H 2.257287 3.322269 3.424158 2.224611 1.093951 13 H 2.849668 3.162069 2.182419 1.094347 2.203876 14 H 3.396513 3.237374 2.226481 1.095645 2.206091 15 O 3.141978 2.458302 1.429905 2.502290 3.501800 16 H 3.950896 3.287881 1.951214 2.736108 4.026418 17 H 3.381362 2.185433 1.099386 2.214638 3.165282 18 C 2.659743 1.521558 2.584693 3.834927 3.750746 19 H 2.958959 2.173566 2.846335 4.096211 4.186446 20 H 2.931025 2.170433 3.533541 4.595803 4.168439 21 H 3.590363 2.167413 2.850293 4.287321 4.429047 22 C 1.542720 2.623787 3.880760 3.857526 2.601814 23 H 2.182790 2.958266 4.328046 4.603930 3.544221 24 H 2.175830 3.558871 4.613305 4.271737 2.907141 25 H 2.225945 2.873683 4.221546 4.215022 2.868472 26 C 1.541055 2.632122 3.012950 2.966279 2.603985 27 H 2.175760 3.562144 3.895406 3.457474 2.883202 28 H 2.177332 2.988200 3.617782 3.918395 3.544398 29 H 2.212978 2.843007 2.653575 2.659071 2.893685 6 7 8 9 10 6 C 0.000000 7 C 1.558968 0.000000 8 H 2.210615 1.094203 0.000000 9 H 2.223462 1.095677 1.755960 0.000000 10 H 1.093532 2.209072 2.364940 2.959995 0.000000 11 H 1.095246 2.222310 2.960219 2.399786 1.757948 12 H 2.230151 3.412085 4.052630 4.195997 2.509159 13 H 3.459463 3.920732 4.892870 4.307789 4.331657 14 H 2.662396 3.286428 4.351004 3.356030 3.646199 15 O 4.283416 3.737863 4.575350 3.883438 5.249661 16 H 4.804115 4.386299 5.310642 4.369364 5.832310 17 H 3.198829 2.552229 3.535390 2.216480 4.258583 18 C 3.845156 2.583544 2.728039 2.984794 4.442282 19 H 4.616882 3.533489 3.768225 3.944845 5.251540 20 H 4.102291 2.849473 2.562689 3.403110 4.445973 21 H 4.283076 2.837310 2.989201 2.828133 4.954119 22 C 2.959709 2.970199 2.855965 4.057860 2.836689 23 H 3.894893 3.543892 3.258872 4.566963 3.816159 24 H 3.484492 3.875893 3.816540 4.967747 3.190282 25 H 2.630885 2.632276 2.229578 3.691474 2.224525 26 C 3.865940 3.872165 4.341412 4.720106 4.330645 27 H 4.258468 4.592282 5.021903 5.506788 4.551367 28 H 4.611520 4.329148 4.603812 5.176162 5.000185 29 H 4.232811 4.200028 4.859043 4.860399 4.899958 11 12 13 14 15 11 H 0.000000 12 H 2.708044 0.000000 13 H 3.647205 2.516973 0.000000 14 H 2.353150 2.701400 1.767333 0.000000 15 O 4.669247 4.338395 2.506856 3.234124 0.000000 16 H 4.998448 4.784272 2.581871 3.212303 0.970817 17 H 3.259804 4.167261 2.956086 2.387610 2.061260 18 C 4.624564 4.741953 4.389380 4.632276 2.847519 19 H 5.398512 5.093429 4.391792 4.999046 2.552514 20 H 4.998340 5.073221 5.184728 5.403531 3.891827 21 H 4.882403 5.487945 4.924849 4.904200 3.109220 22 C 4.045642 2.950932 4.307349 4.712786 4.578722 23 H 4.987290 3.966387 4.979994 5.536046 4.783918 24 H 4.498946 2.839215 4.550691 5.102202 5.252358 25 H 3.689947 3.262192 4.870259 4.893244 5.150667 26 C 4.711012 2.939914 2.803182 4.050632 3.011571 27 H 5.075922 2.796586 3.132664 4.461965 3.953899 28 H 5.537813 3.945254 3.796205 5.012324 3.389233 29 H 4.902474 3.290429 2.220123 3.715205 2.281197 16 17 18 19 20 16 H 0.000000 17 H 2.252711 0.000000 18 C 3.745141 2.988513 0.000000 19 H 3.462711 3.414196 1.092662 0.000000 20 H 4.814269 3.944515 1.096286 1.778914 0.000000 21 H 3.845486 2.848218 1.096687 1.763528 1.768969 22 C 5.443020 4.685554 3.254749 3.666481 2.964930 23 H 5.718775 5.134243 3.052403 3.310408 2.520725 24 H 6.059410 5.489707 4.284886 4.569648 4.019427 25 H 5.988346 4.826908 3.524056 4.193688 3.097329 26 C 3.774756 4.100749 3.268407 3.014958 3.636488 27 H 4.605473 4.980960 4.307159 4.084774 4.556510 28 H 4.237030 4.651735 3.097540 2.623789 3.290292 29 H 2.898212 3.733132 3.477108 3.061617 4.113330 21 22 23 24 25 21 H 0.000000 22 C 4.232455 0.000000 23 H 4.072917 1.096089 0.000000 24 H 5.291021 1.096767 1.762476 0.000000 25 H 4.330714 1.091602 1.763798 1.764621 0.000000 26 C 4.262581 2.470987 2.689590 2.690409 3.466170 27 H 5.321816 2.720212 3.055378 2.475404 3.740513 28 H 4.139596 2.656274 2.405690 2.964460 3.687452 29 H 4.312251 3.457095 3.688708 3.729145 4.369181 26 27 28 29 26 C 0.000000 27 H 1.097332 0.000000 28 H 1.096311 1.764434 0.000000 29 H 1.088937 1.779255 1.756428 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650544 -0.582682 -0.499532 2 6 0 -0.188960 -0.184370 0.777446 3 6 0 -1.355865 0.653226 0.175304 4 6 0 -0.692636 1.364663 -1.047163 5 6 0 0.780690 0.899630 -0.975009 6 6 0 1.410989 1.608570 0.248057 7 6 0 0.737701 0.874706 1.447435 8 1 0 1.477452 0.385357 2.088206 9 1 0 0.167047 1.554216 2.090186 10 1 0 2.498620 1.496807 0.267538 11 1 0 1.202053 2.683691 0.243020 12 1 0 1.333416 1.043749 -1.907989 13 1 0 -1.182833 1.031491 -1.967108 14 1 0 -0.783077 2.455540 -0.999768 15 8 0 -2.451176 -0.192578 -0.184613 16 1 0 -3.179844 0.385010 -0.463757 17 1 0 -1.707920 1.380327 0.920978 18 6 0 -0.638895 -1.295111 1.714971 19 1 0 -1.306321 -1.997799 1.210310 20 1 0 0.221566 -1.848405 2.109075 21 1 0 -1.186386 -0.882092 2.570768 22 6 0 2.001696 -1.258701 -0.187487 23 1 0 1.842503 -2.262267 0.223515 24 1 0 2.580843 -1.379055 -1.111068 25 1 0 2.624654 -0.709628 0.521058 26 6 0 -0.078693 -1.502088 -1.498411 27 1 0 0.495562 -1.572648 -2.430822 28 1 0 -0.156578 -2.516651 -1.090375 29 1 0 -1.090775 -1.174070 -1.730524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3873997 1.1588475 1.0845450 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.3097498608 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.37D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556354/Gau-19245.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999916 0.005985 -0.007289 0.008921 Ang= 1.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.114441798 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0097 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 -0.000247764 -0.001206464 0.001136745 2 6 0.000826817 0.000209051 0.000077638 3 6 -0.000961870 -0.000301179 -0.001057828 4 6 -0.000557441 0.000614564 0.000285751 5 6 -0.000015989 0.000070214 0.000079189 6 6 0.000207928 0.001153991 -0.000260434 7 6 0.000131336 0.000790687 -0.000926431 8 1 -0.000519453 -0.000016471 0.000050103 9 1 -0.000078312 0.000153982 0.000419535 10 1 -0.000354433 -0.000306944 -0.000608907 11 1 0.000259019 -0.000216247 -0.000125876 12 1 0.000316653 -0.000474016 -0.000900368 13 1 0.000208481 -0.000222714 -0.000346643 14 1 0.000216918 -0.000492991 -0.000144811 15 8 0.001445990 0.000187987 0.001973375 16 1 -0.000942107 0.000235017 -0.000728129 17 1 -0.000089392 -0.000077516 0.000585790 18 6 0.000063885 -0.000180740 0.000166044 19 1 -0.000001548 0.000562547 -0.000173331 20 1 -0.000208060 0.000157963 -0.000047368 21 1 -0.000227980 0.000042321 0.000532963 22 6 0.001317853 0.000164941 0.000551728 23 1 -0.000150961 0.000188454 0.000236924 24 1 0.000019024 -0.000203741 -0.000285162 25 1 -0.000295812 -0.000787672 0.000313645 26 6 -0.000314038 -0.000357751 -0.000077150 27 1 0.000117912 -0.000127476 -0.000357470 28 1 -0.000217090 0.000316535 0.000017911 29 1 0.000050437 0.000123668 -0.000387434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973375 RMS 0.000533360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001140620 RMS 0.000331077 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.51D-05 DEPred=-1.80D-04 R= 3.62D-01 Trust test= 3.62D-01 RLast= 1.51D-01 DXMaxT set to 7.04D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00200 0.00231 0.00331 0.00364 0.00649 Eigenvalues --- 0.01349 0.02186 0.02595 0.02899 0.03163 Eigenvalues --- 0.03555 0.03721 0.04158 0.04264 0.04488 Eigenvalues --- 0.04843 0.05036 0.05079 0.05164 0.05214 Eigenvalues --- 0.05413 0.05467 0.05550 0.05599 0.05626 Eigenvalues --- 0.05933 0.05994 0.06385 0.06692 0.06745 Eigenvalues --- 0.06906 0.07164 0.07782 0.08254 0.08767 Eigenvalues --- 0.09113 0.10486 0.11116 0.11761 0.14228 Eigenvalues --- 0.14883 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.16193 0.16394 Eigenvalues --- 0.17290 0.22235 0.23157 0.25298 0.25703 Eigenvalues --- 0.25839 0.27755 0.27991 0.28136 0.28850 Eigenvalues --- 0.29153 0.30398 0.31782 0.31996 0.32048 Eigenvalues --- 0.32053 0.32065 0.32135 0.32166 0.32184 Eigenvalues --- 0.32207 0.32216 0.32234 0.32251 0.32275 Eigenvalues --- 0.32379 0.32570 0.33342 0.33536 0.44527 Eigenvalues --- 0.58391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.69857836D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76176 0.36696 -0.12872 Iteration 1 RMS(Cart)= 0.01043254 RMS(Int)= 0.00004166 Iteration 2 RMS(Cart)= 0.00005529 RMS(Int)= 0.00000991 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98439 -0.00004 0.00090 -0.00110 -0.00022 2.98417 R2 2.95201 -0.00061 0.00055 -0.00249 -0.00193 2.95008 R3 2.91532 -0.00105 -0.00005 -0.00153 -0.00158 2.91374 R4 2.91217 0.00017 0.00079 -0.00086 -0.00007 2.91210 R5 2.94325 -0.00011 0.00081 -0.00159 -0.00079 2.94246 R6 2.94532 -0.00074 -0.00009 -0.00098 -0.00107 2.94425 R7 2.87533 0.00083 -0.00059 0.00199 0.00141 2.87673 R8 2.95211 0.00090 -0.00075 0.00127 0.00052 2.95264 R9 2.70213 0.00063 0.00005 0.00064 0.00069 2.70282 R10 2.07754 0.00055 -0.00043 0.00132 0.00089 2.07843 R11 2.92276 -0.00008 0.00099 -0.00188 -0.00088 2.92188 R12 2.06802 0.00018 -0.00064 0.00121 0.00057 2.06859 R13 2.07047 0.00045 -0.00040 0.00115 0.00075 2.07122 R14 2.92497 -0.00098 0.00036 -0.00128 -0.00092 2.92405 R15 2.06727 0.00105 -0.00095 0.00282 0.00187 2.06914 R16 2.94602 0.00026 0.00019 0.00186 0.00205 2.94807 R17 2.06648 0.00072 -0.00044 0.00159 0.00115 2.06763 R18 2.06972 0.00026 -0.00043 0.00097 0.00055 2.07026 R19 2.06774 0.00052 -0.00051 0.00146 0.00095 2.06870 R20 2.07053 0.00032 -0.00033 0.00089 0.00057 2.07110 R21 1.83458 -0.00114 0.00055 -0.00153 -0.00098 1.83360 R22 2.06483 0.00055 -0.00064 0.00169 0.00105 2.06588 R23 2.07168 0.00021 -0.00033 0.00075 0.00042 2.07210 R24 2.07244 0.00051 -0.00055 0.00155 0.00100 2.07343 R25 2.07131 0.00027 -0.00036 0.00088 0.00052 2.07183 R26 2.07259 0.00031 -0.00043 0.00107 0.00064 2.07323 R27 2.06283 0.00088 -0.00016 0.00137 0.00121 2.06404 R28 2.07366 0.00039 -0.00028 0.00091 0.00063 2.07429 R29 2.07173 0.00038 -0.00053 0.00133 0.00080 2.07252 R30 2.05779 -0.00008 -0.00111 0.00151 0.00039 2.05819 A1 1.62190 0.00047 -0.00126 0.00419 0.00294 1.62484 A2 1.99603 -0.00041 -0.00150 -0.00178 -0.00327 1.99276 A3 2.00759 0.00022 0.00271 0.00086 0.00358 2.01117 A4 1.98713 -0.00032 -0.00185 -0.00129 -0.00314 1.98399 A5 1.99134 -0.00021 0.00291 -0.00317 -0.00026 1.99107 A6 1.85888 0.00022 -0.00093 0.00112 0.00018 1.85907 A7 1.79394 0.00020 0.00396 0.00010 0.00403 1.79797 A8 1.77513 -0.00059 -0.00177 -0.00454 -0.00631 1.76882 A9 2.06155 0.00030 -0.00001 0.00080 0.00080 2.06235 A10 1.81956 0.00013 -0.00159 0.00046 -0.00115 1.81842 A11 1.99242 -0.00010 -0.00010 0.00108 0.00100 1.99343 A12 1.98995 0.00003 -0.00052 0.00152 0.00100 1.99094 A13 1.80222 -0.00026 -0.00014 0.00070 0.00053 1.80275 A14 1.93169 0.00029 0.00101 0.00044 0.00145 1.93314 A15 1.91067 -0.00003 -0.00035 -0.00098 -0.00131 1.90936 A16 1.97972 0.00031 0.00096 0.00125 0.00223 1.98195 A17 1.94499 0.00019 -0.00123 0.00126 0.00003 1.94502 A18 1.89298 -0.00047 -0.00026 -0.00254 -0.00281 1.89016 A19 1.80389 0.00013 -0.00026 0.00091 0.00062 1.80451 A20 1.90605 0.00020 -0.00021 0.00241 0.00220 1.90825 A21 1.96550 0.00012 -0.00077 0.00117 0.00040 1.96590 A22 1.95452 -0.00001 0.00098 -0.00126 -0.00027 1.95425 A23 1.95625 -0.00036 0.00062 -0.00315 -0.00253 1.95371 A24 1.87812 -0.00006 -0.00032 0.00007 -0.00028 1.87784 A25 1.79276 0.00003 0.00430 -0.00483 -0.00053 1.79223 A26 1.80085 -0.00039 -0.00306 -0.00039 -0.00345 1.79740 A27 2.01163 0.00023 -0.00064 0.00208 0.00145 2.01308 A28 1.86195 0.00007 -0.00014 0.00133 0.00115 1.86310 A29 1.98439 0.00019 0.00005 0.00040 0.00047 1.98486 A30 1.99086 -0.00016 -0.00035 0.00086 0.00052 1.99139 A31 1.78897 0.00014 -0.00032 0.00153 0.00119 1.79016 A32 1.95226 -0.00022 0.00064 -0.00268 -0.00206 1.95021 A33 1.94797 -0.00011 0.00001 -0.00028 -0.00026 1.94771 A34 1.94737 0.00007 -0.00039 0.00061 0.00024 1.94761 A35 1.96410 0.00010 -0.00020 0.00145 0.00124 1.96533 A36 1.86517 0.00001 0.00026 -0.00061 -0.00036 1.86482 A37 1.81927 0.00008 -0.00030 0.00019 -0.00014 1.81913 A38 1.92815 0.00001 -0.00065 0.00130 0.00067 1.92882 A39 1.94328 -0.00019 0.00064 -0.00212 -0.00148 1.94179 A40 1.94881 -0.00003 -0.00037 0.00108 0.00072 1.94953 A41 1.96526 0.00018 0.00026 0.00042 0.00069 1.96594 A42 1.86078 -0.00005 0.00039 -0.00082 -0.00043 1.86034 A43 1.87067 0.00038 -0.00037 0.00147 0.00110 1.87176 A44 1.94497 0.00010 0.00001 0.00019 0.00020 1.94517 A45 1.93675 0.00007 -0.00013 0.00019 0.00005 1.93680 A46 1.93213 0.00031 -0.00042 0.00170 0.00127 1.93340 A47 1.89747 -0.00020 0.00045 -0.00155 -0.00110 1.89637 A48 1.87305 -0.00010 -0.00008 0.00030 0.00022 1.87327 A49 1.87693 -0.00020 0.00020 -0.00091 -0.00071 1.87623 A50 1.92821 -0.00007 0.00056 -0.00101 -0.00046 1.92776 A51 1.91796 0.00011 0.00007 0.00029 0.00036 1.91833 A52 1.99401 -0.00022 -0.00097 0.00043 -0.00054 1.99347 A53 1.86709 0.00012 -0.00009 0.00102 0.00092 1.86802 A54 1.87552 0.00010 0.00024 -0.00012 0.00012 1.87564 A55 1.87595 -0.00002 0.00024 -0.00055 -0.00031 1.87564 A56 1.91930 -0.00020 -0.00009 -0.00076 -0.00085 1.91844 A57 1.92250 0.00001 -0.00044 0.00074 0.00029 1.92279 A58 1.98041 0.00050 0.00124 -0.00064 0.00060 1.98101 A59 1.86913 0.00004 -0.00059 0.00075 0.00015 1.86928 A60 1.90142 -0.00023 0.00051 -0.00130 -0.00079 1.90063 A61 1.86719 -0.00015 -0.00072 0.00133 0.00061 1.86780 D1 0.93689 -0.00026 -0.00495 -0.00450 -0.00946 0.92743 D2 -0.94370 -0.00028 -0.00384 -0.00363 -0.00747 -0.95117 D3 -3.13566 -0.00003 -0.00174 -0.00245 -0.00420 -3.13987 D4 2.99435 -0.00050 -0.00818 -0.00424 -0.01242 2.98193 D5 1.11377 -0.00051 -0.00707 -0.00337 -0.01043 1.10334 D6 -1.07820 -0.00027 -0.00498 -0.00219 -0.00716 -1.08536 D7 -1.12890 -0.00035 -0.00845 -0.00347 -0.01193 -1.14083 D8 -3.00948 -0.00037 -0.00734 -0.00260 -0.00994 -3.01943 D9 1.08174 -0.00012 -0.00525 -0.00142 -0.00668 1.07506 D10 -0.96374 0.00033 0.00513 -0.00308 0.00204 -0.96170 D11 0.97007 0.00028 0.00537 -0.00341 0.00197 0.97204 D12 -3.13139 -0.00007 0.00230 -0.00132 0.00097 -3.13042 D13 -3.02867 0.00064 0.00802 -0.00290 0.00512 -3.02355 D14 -1.09486 0.00059 0.00826 -0.00323 0.00505 -1.08981 D15 1.08687 0.00024 0.00519 -0.00114 0.00405 1.09092 D16 1.11558 0.00077 0.00846 -0.00082 0.00763 1.12321 D17 3.04939 0.00072 0.00870 -0.00114 0.00756 3.05695 D18 -1.05206 0.00037 0.00563 0.00094 0.00656 -1.04550 D19 1.21932 -0.00010 0.00202 -0.00762 -0.00560 1.21372 D20 -3.00766 0.00007 0.00229 -0.00681 -0.00452 -3.01218 D21 -0.89772 -0.00003 0.00198 -0.00701 -0.00503 -0.90275 D22 3.05475 0.00005 -0.00147 -0.00422 -0.00569 3.04906 D23 -1.17223 0.00023 -0.00120 -0.00340 -0.00460 -1.17683 D24 0.93770 0.00012 -0.00151 -0.00360 -0.00512 0.93259 D25 -1.01838 -0.00028 0.00029 -0.00836 -0.00807 -1.02645 D26 1.03783 -0.00010 0.00056 -0.00755 -0.00699 1.03084 D27 -3.13542 -0.00020 0.00025 -0.00775 -0.00750 3.14026 D28 2.95591 0.00028 0.00171 0.00179 0.00348 2.95939 D29 -1.27122 0.00022 0.00065 0.00269 0.00333 -1.26789 D30 0.82144 0.00037 0.00023 0.00449 0.00472 0.82616 D31 1.11115 -0.00031 -0.00016 -0.00204 -0.00219 1.10897 D32 -3.11597 -0.00037 -0.00122 -0.00114 -0.00235 -3.11832 D33 -1.02331 -0.00022 -0.00163 0.00066 -0.00096 -1.02427 D34 -1.09638 0.00008 0.00095 0.00098 0.00193 -1.09445 D35 0.95968 0.00002 -0.00011 0.00188 0.00177 0.96145 D36 3.05234 0.00017 -0.00053 0.00369 0.00316 3.05550 D37 -0.57933 0.00047 0.00184 0.01294 0.01476 -0.56457 D38 1.54486 0.00083 0.00342 0.01505 0.01846 1.56332 D39 -2.65266 0.00041 0.00349 0.01156 0.01505 -2.63760 D40 1.26728 -0.00005 0.00074 0.00821 0.00893 1.27621 D41 -2.89172 0.00031 0.00232 0.01033 0.01263 -2.87909 D42 -0.80605 -0.00012 0.00239 0.00684 0.00922 -0.79682 D43 -2.83354 0.00001 -0.00114 0.01113 0.00998 -2.82356 D44 -0.70935 0.00037 0.00044 0.01325 0.01368 -0.69567 D45 1.37632 -0.00005 0.00052 0.00976 0.01027 1.38659 D46 0.60095 0.00000 0.00032 0.00828 0.00858 0.60954 D47 -1.49481 -0.00001 0.00126 0.00623 0.00748 -1.48733 D48 2.72424 0.00016 0.00078 0.00775 0.00852 2.73276 D49 -1.25970 -0.00005 -0.00289 0.00953 0.00665 -1.25305 D50 2.92772 -0.00007 -0.00195 0.00748 0.00554 2.93327 D51 0.86358 0.00011 -0.00242 0.00900 0.00659 0.87018 D52 2.83954 -0.00003 -0.00129 0.00690 0.00560 2.84514 D53 0.74378 -0.00005 -0.00035 0.00484 0.00449 0.74827 D54 -1.32036 0.00013 -0.00082 0.00637 0.00554 -1.31482 D55 -1.08514 -0.00025 -0.00122 -0.00740 -0.00862 -1.09375 D56 1.03213 -0.00039 -0.00073 -0.00912 -0.00984 1.02229 D57 3.11485 -0.00040 -0.00084 -0.00903 -0.00987 3.10498 D58 1.02628 0.00018 0.00430 -0.00563 -0.00133 1.02495 D59 -3.13964 0.00004 0.00479 -0.00735 -0.00256 3.14099 D60 -1.05692 0.00004 0.00468 -0.00726 -0.00258 -1.05950 D61 3.11521 0.00030 0.00169 -0.00302 -0.00133 3.11388 D62 -1.05071 0.00016 0.00218 -0.00474 -0.00256 -1.05327 D63 1.03201 0.00015 0.00208 -0.00465 -0.00258 1.02943 D64 -0.03602 -0.00011 0.00048 -0.01353 -0.01306 -0.04907 D65 2.04707 0.00004 0.00138 -0.01338 -0.01200 2.03507 D66 -2.15075 0.00018 0.00031 -0.01093 -0.01061 -2.16136 D67 -2.12752 -0.00045 -0.00115 -0.01515 -0.01631 -2.14384 D68 -0.04443 -0.00030 -0.00026 -0.01500 -0.01526 -0.05969 D69 2.04093 -0.00016 -0.00132 -0.01255 -0.01386 2.02707 D70 2.01334 -0.00020 -0.00058 -0.01369 -0.01428 1.99906 D71 -2.18675 -0.00005 0.00032 -0.01354 -0.01323 -2.19999 D72 -0.10139 0.00009 -0.00075 -0.01109 -0.01184 -0.11323 D73 3.03920 0.00014 -0.00297 0.00974 0.00679 3.04599 D74 -1.22787 0.00019 -0.00186 0.01169 0.00981 -1.21806 D75 0.94291 0.00030 -0.00298 0.01228 0.00929 0.95220 D76 0.64827 -0.00018 -0.00241 0.00951 0.00710 0.65537 D77 -1.23947 0.00021 -0.00067 0.01137 0.01070 -1.22877 D78 2.83382 0.00023 -0.00015 0.00895 0.00881 2.84263 D79 -1.40110 -0.00049 -0.00248 0.00675 0.00427 -1.39683 D80 2.99434 -0.00009 -0.00075 0.00861 0.00788 3.00221 D81 0.78445 -0.00007 -0.00022 0.00619 0.00598 0.79042 D82 2.76925 -0.00015 -0.00317 0.00981 0.00664 2.77589 D83 0.88151 0.00025 -0.00143 0.01167 0.01024 0.89175 D84 -1.32839 0.00026 -0.00090 0.00926 0.00834 -1.32004 D85 -0.63338 0.00003 -0.00507 0.01094 0.00585 -0.62753 D86 1.45497 0.00010 -0.00540 0.01126 0.00584 1.46081 D87 -2.73941 -0.00012 -0.00464 0.00846 0.00381 -2.73561 D88 1.24863 -0.00006 -0.00159 0.00593 0.00432 1.25295 D89 -2.94620 -0.00000 -0.00193 0.00626 0.00431 -2.94189 D90 -0.85740 -0.00021 -0.00117 0.00345 0.00228 -0.85513 D91 -2.82854 0.00013 -0.00188 0.00809 0.00619 -2.82234 D92 -0.74018 0.00019 -0.00222 0.00841 0.00618 -0.73400 D93 1.34862 -0.00002 -0.00146 0.00561 0.00415 1.35277 D94 0.01214 -0.00011 0.00288 -0.01179 -0.00893 0.00320 D95 2.09393 -0.00007 0.00174 -0.00957 -0.00785 2.08608 D96 -2.09653 -0.00002 0.00216 -0.00956 -0.00742 -2.10395 D97 -2.07963 0.00003 0.00251 -0.00981 -0.00732 -2.08695 D98 0.00216 0.00007 0.00137 -0.00760 -0.00623 -0.00407 D99 2.09489 0.00012 0.00178 -0.00759 -0.00580 2.08908 D100 2.10699 -0.00010 0.00260 -0.01047 -0.00790 2.09910 D101 -2.09440 -0.00006 0.00145 -0.00826 -0.00681 -2.10121 D102 -0.00167 -0.00002 0.00187 -0.00825 -0.00638 -0.00805 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.052789 0.001800 NO RMS Displacement 0.010428 0.001200 NO Predicted change in Energy=-8.521808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006971 -0.011052 -0.012795 2 6 0 -0.017277 0.013317 1.565983 3 6 0 1.494236 0.017986 1.939901 4 6 0 2.150826 -0.813911 0.791796 5 6 0 0.942388 -1.259854 -0.063493 6 6 0 0.168261 -2.308168 0.770787 7 6 0 -0.485782 -1.437343 1.887771 8 1 0 -1.578320 -1.501856 1.863650 9 1 0 -0.176559 -1.740640 2.894528 10 1 0 -0.585885 -2.826646 0.171125 11 1 0 0.837087 -3.076746 1.173476 12 1 0 1.215194 -1.600586 -1.067673 13 1 0 2.837790 -0.174607 0.228210 14 1 0 2.725556 -1.668930 1.165879 15 8 0 1.989760 1.356559 2.031312 16 1 0 2.904657 1.303446 2.350093 17 1 0 1.630314 -0.468096 2.917089 18 6 0 -0.834384 1.097036 2.255399 19 1 0 -0.452527 2.094598 2.022635 20 1 0 -1.887551 1.045619 1.954517 21 1 0 -0.796545 0.978745 3.345561 22 6 0 -1.372081 -0.243720 -0.662019 23 1 0 -2.017242 0.630397 -0.514709 24 1 0 -1.257273 -0.379536 -1.744615 25 1 0 -1.907201 -1.114702 -0.277277 26 6 0 0.598979 1.245489 -0.680155 27 1 0 0.746031 1.065105 -1.752866 28 1 0 -0.098162 2.087022 -0.587216 29 1 0 1.544184 1.564869 -0.243322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579153 0.000000 3 C 2.454755 1.557084 0.000000 4 C 2.426533 2.446292 1.562468 0.000000 5 C 1.561116 2.279718 2.439466 1.546191 0.000000 6 C 2.432439 2.460905 2.921648 2.482702 1.547339 7 C 2.426781 1.558031 2.457880 2.922590 2.424583 8 H 2.873446 2.195725 3.428751 3.940643 3.182202 9 H 3.387873 2.206074 2.606843 3.270631 3.198919 10 H 2.883206 3.214705 3.943019 3.453392 2.201249 11 H 3.390400 3.229936 3.255244 2.644240 2.200516 12 H 2.258138 3.325629 3.426826 2.225284 1.094942 13 H 2.845764 3.158538 2.184517 1.094650 2.203498 14 H 3.395370 3.242402 2.227317 1.096042 2.204174 15 O 3.159143 2.459477 1.430272 2.504652 3.511526 16 H 3.963298 3.288915 1.951910 2.734914 4.030683 17 H 3.380584 2.184445 1.099858 2.215263 3.159745 18 C 2.660910 1.522302 2.585800 3.834753 3.753546 19 H 2.964435 2.174788 2.847639 4.092901 4.189280 20 H 2.928495 2.171297 3.534505 4.595461 4.170866 21 H 3.592198 2.169379 2.854228 4.292123 4.433605 22 C 1.541886 2.620221 3.879981 3.853514 2.597601 23 H 2.181929 2.951259 4.327891 4.600628 3.540629 24 H 2.175613 3.556962 4.615677 4.270504 2.905106 25 H 2.225320 2.870862 4.215286 4.207253 2.861281 26 C 1.541018 2.634987 3.028686 2.969175 2.602873 27 H 2.175355 3.564219 3.910601 3.461136 2.880621 28 H 2.177826 2.990495 3.633588 3.921102 3.543814 29 H 2.213524 2.849396 2.676155 2.664222 2.893710 6 7 8 9 10 6 C 0.000000 7 C 1.560052 0.000000 8 H 2.212472 1.094707 0.000000 9 H 2.225144 1.095977 1.756320 0.000000 10 H 1.094143 2.210668 2.367411 2.960385 0.000000 11 H 1.095535 2.224374 2.964930 2.403056 1.758439 12 H 2.230847 3.413886 4.050447 4.201860 2.506338 13 H 3.460182 3.923618 4.892676 4.318334 4.331064 14 H 2.665423 3.299614 4.363272 3.378704 3.646297 15 O 4.282173 3.735612 4.574914 3.876947 5.252946 16 H 4.798524 4.384147 5.310690 4.365405 5.830046 17 H 3.182778 2.544955 3.531816 2.210128 4.244362 18 C 3.847699 2.584522 2.731510 2.982218 4.449857 19 H 4.619183 3.534672 3.771891 3.942766 5.259706 20 H 4.107976 2.852107 2.567782 3.402109 4.457494 21 H 4.285336 2.838874 2.993428 2.825396 4.960082 22 C 2.947462 2.951558 2.829213 4.039687 2.825551 23 H 3.881248 3.520345 3.224243 4.542337 3.803984 24 H 3.475488 3.861137 3.792393 4.954007 3.179492 25 H 2.613492 2.609974 2.200368 3.667051 2.208549 26 C 3.862542 3.868920 4.331221 4.721947 4.325605 27 H 4.252249 4.586268 5.007103 5.506509 4.541087 28 H 4.607912 4.323998 4.591040 5.174909 4.995707 29 H 4.233438 4.204236 4.857382 4.871698 4.898404 11 12 13 14 15 11 H 0.000000 12 H 2.710122 0.000000 13 H 3.649486 2.519037 0.000000 14 H 2.355486 2.697149 1.767716 0.000000 15 O 4.660335 4.352972 2.512927 3.231711 0.000000 16 H 4.984511 4.792578 2.586793 3.204600 0.970298 17 H 3.236425 4.163313 2.962128 2.389204 2.059894 18 C 4.624373 4.745602 4.383085 4.637973 2.844882 19 H 5.396941 5.097615 4.381260 4.999838 2.551380 20 H 5.002756 5.075732 5.176672 5.410312 3.890517 21 H 4.881978 5.493329 4.925087 4.915932 3.103785 22 C 4.034291 2.949514 4.303522 4.707766 4.595313 23 H 4.973939 3.966320 4.977078 5.532216 4.802666 24 H 4.491830 2.839420 4.550118 5.098670 5.273980 25 H 3.672249 3.257323 4.863562 4.883882 5.159750 26 C 4.708965 2.937692 2.802512 4.052654 3.049371 27 H 5.072149 2.792045 3.136401 4.462347 3.993972 28 H 5.535271 3.943881 3.794694 5.015367 3.427781 29 H 4.904272 3.287536 2.218454 3.720073 2.327207 16 17 18 19 20 16 H 0.000000 17 H 2.254728 0.000000 18 C 3.745931 2.993694 0.000000 19 H 3.464655 3.421355 1.093217 0.000000 20 H 4.815414 3.948829 1.096510 1.778846 0.000000 21 H 3.846463 2.857723 1.097213 1.764542 1.769115 22 C 5.455001 4.677043 3.255469 3.677048 2.962156 23 H 5.734560 5.127240 3.048017 3.321195 2.507251 24 H 6.076242 5.484294 4.284765 4.578332 4.013962 25 H 5.992036 4.809998 3.529472 4.207764 3.106168 26 C 3.808137 4.115846 3.270175 3.021875 3.628261 27 H 4.642278 4.994110 4.308703 4.092775 4.547617 28 H 4.273020 4.668662 3.098798 2.633810 3.278237 29 H 2.940243 3.758797 3.481387 3.066272 4.108152 21 22 23 24 25 21 H 0.000000 22 C 4.229227 0.000000 23 H 4.063635 1.096364 0.000000 24 H 5.288391 1.097105 1.763572 0.000000 25 H 4.329091 1.092241 1.764612 1.765207 0.000000 26 C 4.269078 2.470455 2.692643 2.686904 3.466086 27 H 5.327378 2.718339 3.059033 2.469875 3.737454 28 H 4.145208 2.657221 2.410370 2.960915 3.690491 29 H 4.324653 3.457007 3.691970 3.725956 4.369589 26 27 28 29 26 C 0.000000 27 H 1.097666 0.000000 28 H 1.096733 1.765139 0.000000 29 H 1.089146 1.779195 1.757329 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662755 -0.568298 -0.502600 2 6 0 -0.196453 -0.200480 0.770269 3 6 0 -1.363522 0.640655 0.174493 4 6 0 -0.699876 1.366341 -1.039698 5 6 0 0.778319 0.920046 -0.959284 6 6 0 1.387910 1.617640 0.280078 7 6 0 0.718353 0.853010 1.463630 8 1 0 1.461042 0.358169 2.097609 9 1 0 0.138334 1.513452 2.118275 10 1 0 2.477590 1.521843 0.303973 11 1 0 1.163149 2.689820 0.290547 12 1 0 1.338962 1.083892 -1.885423 13 1 0 -1.178273 1.033684 -1.966376 14 1 0 -0.802004 2.456339 -0.986942 15 8 0 -2.459675 -0.201646 -0.192462 16 1 0 -3.185959 0.377356 -0.473081 17 1 0 -1.717508 1.359429 0.927983 18 6 0 -0.645452 -1.331169 1.685336 19 1 0 -1.306191 -2.028897 1.164066 20 1 0 0.216049 -1.887475 2.073503 21 1 0 -1.199601 -0.937905 2.546811 22 6 0 2.020420 -1.224142 -0.180072 23 1 0 1.872425 -2.232828 0.223245 24 1 0 2.612281 -1.328734 -1.097896 25 1 0 2.626480 -0.669073 0.539358 26 6 0 -0.035941 -1.486880 -1.523760 27 1 0 0.554389 -1.535958 -2.447866 28 1 0 -0.103439 -2.508091 -1.129558 29 1 0 -1.049417 -1.172201 -1.768878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3895104 1.1560774 1.0827867 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.1309391331 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.37D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556354/Gau-19245.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.006992 0.004378 -0.005398 Ang= -1.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.114526772 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0097 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 -0.000082779 -0.000376404 0.000420990 2 6 0.000302999 -0.000259065 -0.000245974 3 6 -0.000307769 0.000188148 -0.000795841 4 6 -0.000194439 0.000021828 0.000479291 5 6 -0.000033272 0.000341873 0.000295722 6 6 -0.000085241 0.000480745 -0.000156753 7 6 0.000286927 0.000223394 -0.000084789 8 1 -0.000087843 -0.000035040 0.000049095 9 1 -0.000128473 -0.000031788 0.000190027 10 1 -0.000103099 -0.000236586 -0.000216161 11 1 0.000076893 -0.000069622 0.000000809 12 1 0.000093515 -0.000204286 -0.000295228 13 1 0.000018930 -0.000170097 -0.000126916 14 1 0.000247438 -0.000189304 -0.000068506 15 8 0.000554159 0.000125672 0.000643129 16 1 -0.000521180 0.000085909 -0.000612555 17 1 -0.000089916 -0.000176320 0.000220461 18 6 0.000080359 -0.000085389 0.000092277 19 1 -0.000021583 0.000179823 -0.000082049 20 1 -0.000069696 0.000081369 -0.000019983 21 1 -0.000093739 0.000020820 0.000134807 22 6 0.000531578 0.000229104 0.000118892 23 1 -0.000134854 0.000044577 0.000064084 24 1 -0.000038996 -0.000100352 -0.000079290 25 1 -0.000127729 -0.000184778 -0.000064170 26 6 -0.000490618 -0.000186485 0.000294509 27 1 0.000195546 0.000005000 -0.000091552 28 1 0.000006771 0.000137740 -0.000007046 29 1 0.000216113 0.000139514 -0.000057279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795841 RMS 0.000244038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697478 RMS 0.000113345 Search for a local minimum. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.50D-05 DEPred=-8.52D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 1.1837D+00 2.4983D-01 Trust test= 9.97D-01 RLast= 8.33D-02 DXMaxT set to 7.04D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00189 0.00232 0.00360 0.00385 0.00690 Eigenvalues --- 0.01177 0.02186 0.02596 0.02912 0.03192 Eigenvalues --- 0.03550 0.03732 0.04227 0.04297 0.04572 Eigenvalues --- 0.04960 0.05078 0.05084 0.05156 0.05225 Eigenvalues --- 0.05400 0.05463 0.05566 0.05588 0.05627 Eigenvalues --- 0.05934 0.06014 0.06309 0.06706 0.06801 Eigenvalues --- 0.06878 0.07068 0.07897 0.08346 0.09085 Eigenvalues --- 0.09540 0.10522 0.11206 0.12104 0.14235 Eigenvalues --- 0.15425 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.16142 0.16398 Eigenvalues --- 0.17525 0.21974 0.23733 0.25344 0.25681 Eigenvalues --- 0.26023 0.27500 0.28009 0.28140 0.28947 Eigenvalues --- 0.29142 0.30133 0.31235 0.31882 0.32049 Eigenvalues --- 0.32054 0.32057 0.32137 0.32152 0.32174 Eigenvalues --- 0.32207 0.32217 0.32234 0.32250 0.32270 Eigenvalues --- 0.32397 0.32467 0.32602 0.33478 0.44397 Eigenvalues --- 0.58392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.43898707D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16295 -0.03115 0.05376 -0.18556 Iteration 1 RMS(Cart)= 0.00627469 RMS(Int)= 0.00004192 Iteration 2 RMS(Cart)= 0.00004196 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98417 -0.00036 0.00304 -0.00415 -0.00112 2.98305 R2 2.95008 -0.00014 0.00017 -0.00143 -0.00125 2.94883 R3 2.91374 -0.00022 0.00088 -0.00183 -0.00095 2.91279 R4 2.91210 -0.00001 0.00117 -0.00097 0.00020 2.91230 R5 2.94246 -0.00027 0.00190 -0.00269 -0.00079 2.94167 R6 2.94425 -0.00014 0.00075 -0.00106 -0.00031 2.94394 R7 2.87673 0.00025 -0.00182 0.00267 0.00084 2.87758 R8 2.95264 -0.00008 -0.00079 0.00040 -0.00038 2.95225 R9 2.70282 0.00021 0.00031 0.00033 0.00063 2.70346 R10 2.07843 0.00026 -0.00089 0.00196 0.00107 2.07950 R11 2.92188 -0.00012 0.00066 -0.00144 -0.00078 2.92110 R12 2.06859 -0.00002 -0.00013 0.00053 0.00040 2.06899 R13 2.07122 0.00025 -0.00066 0.00175 0.00108 2.07230 R14 2.92405 -0.00022 0.00032 -0.00162 -0.00130 2.92275 R15 2.06914 0.00036 -0.00118 0.00293 0.00175 2.07089 R16 2.94807 0.00009 -0.00074 0.00143 0.00069 2.94876 R17 2.06763 0.00030 -0.00070 0.00208 0.00138 2.06901 R18 2.07026 0.00010 -0.00031 0.00096 0.00065 2.07091 R19 2.06870 0.00009 -0.00034 0.00111 0.00077 2.06946 R20 2.07110 0.00015 -0.00028 0.00108 0.00080 2.07190 R21 1.83360 -0.00070 0.00141 -0.00280 -0.00138 1.83221 R22 2.06588 0.00017 -0.00053 0.00156 0.00103 2.06691 R23 2.07210 0.00007 -0.00017 0.00070 0.00052 2.07263 R24 2.07343 0.00013 -0.00015 0.00112 0.00096 2.07440 R25 2.07183 0.00012 -0.00027 0.00098 0.00070 2.07253 R26 2.07323 0.00009 -0.00013 0.00082 0.00070 2.07393 R27 2.06404 0.00019 -0.00067 0.00159 0.00092 2.06495 R28 2.07429 0.00011 -0.00036 0.00101 0.00064 2.07493 R29 2.07252 0.00010 -0.00012 0.00094 0.00082 2.07334 R30 2.05819 0.00021 -0.00100 0.00186 0.00086 2.05905 A1 1.62484 0.00010 -0.00197 0.00328 0.00131 1.62614 A2 1.99276 0.00005 -0.00172 0.00137 -0.00035 1.99241 A3 2.01117 -0.00014 0.00142 -0.00195 -0.00053 2.01064 A4 1.98399 -0.00010 0.00079 -0.00199 -0.00122 1.98277 A5 1.99107 0.00003 0.00052 -0.00014 0.00038 1.99146 A6 1.85907 0.00005 0.00073 -0.00035 0.00038 1.85945 A7 1.79797 -0.00008 0.00165 -0.00281 -0.00116 1.79681 A8 1.76882 0.00001 0.00015 -0.00145 -0.00130 1.76753 A9 2.06235 0.00001 -0.00054 0.00010 -0.00044 2.06191 A10 1.81842 0.00008 -0.00197 0.00342 0.00145 1.81986 A11 1.99343 0.00003 0.00030 0.00014 0.00044 1.99386 A12 1.99094 -0.00005 0.00030 0.00062 0.00092 1.99186 A13 1.80275 0.00013 -0.00030 0.00108 0.00077 1.80352 A14 1.93314 -0.00008 0.00071 -0.00049 0.00022 1.93336 A15 1.90936 -0.00005 0.00075 -0.00125 -0.00050 1.90886 A16 1.98195 0.00001 -0.00103 0.00120 0.00017 1.98211 A17 1.94502 -0.00011 0.00113 -0.00136 -0.00023 1.94479 A18 1.89016 0.00009 -0.00110 0.00069 -0.00041 1.88975 A19 1.80451 -0.00012 -0.00024 0.00021 -0.00003 1.80448 A20 1.90825 0.00009 -0.00196 0.00318 0.00122 1.90947 A21 1.96590 0.00016 -0.00192 0.00352 0.00160 1.96750 A22 1.95425 -0.00011 0.00086 -0.00293 -0.00209 1.95216 A23 1.95371 0.00007 0.00112 -0.00108 0.00003 1.95374 A24 1.87784 -0.00009 0.00197 -0.00263 -0.00068 1.87716 A25 1.79223 0.00000 0.00237 -0.00115 0.00122 1.79345 A26 1.79740 -0.00010 0.00030 -0.00215 -0.00186 1.79554 A27 2.01308 0.00010 -0.00176 0.00269 0.00093 2.01401 A28 1.86310 0.00010 -0.00021 0.00019 -0.00003 1.86307 A29 1.98486 -0.00006 -0.00092 0.00090 -0.00002 1.98483 A30 1.99139 -0.00004 0.00054 -0.00083 -0.00029 1.99110 A31 1.79016 0.00002 -0.00033 0.00053 0.00020 1.79036 A32 1.95021 -0.00000 0.00024 -0.00074 -0.00052 1.94969 A33 1.94771 -0.00006 0.00087 -0.00150 -0.00063 1.94708 A34 1.94761 0.00009 -0.00168 0.00298 0.00130 1.94891 A35 1.96533 -0.00001 -0.00040 0.00038 -0.00002 1.96531 A36 1.86482 -0.00003 0.00123 -0.00153 -0.00031 1.86451 A37 1.81913 -0.00008 -0.00009 0.00010 0.00001 1.81914 A38 1.92882 0.00000 0.00020 -0.00017 0.00004 1.92886 A39 1.94179 0.00007 -0.00062 0.00074 0.00012 1.94191 A40 1.94953 0.00000 -0.00022 -0.00026 -0.00047 1.94905 A41 1.96594 0.00009 -0.00099 0.00222 0.00123 1.96717 A42 1.86034 -0.00008 0.00164 -0.00253 -0.00089 1.85945 A43 1.87176 0.00013 -0.00192 0.00247 0.00055 1.87231 A44 1.94517 0.00002 -0.00079 0.00067 -0.00012 1.94506 A45 1.93680 0.00004 0.00032 -0.00009 0.00023 1.93703 A46 1.93340 0.00012 -0.00115 0.00230 0.00114 1.93454 A47 1.89637 -0.00009 0.00161 -0.00267 -0.00107 1.89531 A48 1.87327 -0.00003 0.00007 0.00041 0.00048 1.87374 A49 1.87623 -0.00008 0.00002 -0.00074 -0.00072 1.87551 A50 1.92776 0.00005 -0.00075 0.00082 0.00007 1.92783 A51 1.91833 0.00004 -0.00008 0.00037 0.00029 1.91862 A52 1.99347 0.00010 -0.00143 0.00151 0.00008 1.99355 A53 1.86802 -0.00000 -0.00063 0.00118 0.00054 1.86856 A54 1.87564 -0.00007 0.00140 -0.00135 0.00005 1.87570 A55 1.87564 -0.00013 0.00160 -0.00264 -0.00104 1.87460 A56 1.91844 0.00006 -0.00044 0.00032 -0.00012 1.91832 A57 1.92279 0.00011 -0.00159 0.00231 0.00071 1.92349 A58 1.98101 0.00015 -0.00135 0.00157 0.00022 1.98123 A59 1.86928 -0.00003 -0.00070 0.00101 0.00030 1.86958 A60 1.90063 -0.00018 0.00360 -0.00472 -0.00112 1.89951 A61 1.86780 -0.00012 0.00061 -0.00058 0.00001 1.86781 D1 0.92743 0.00001 -0.00194 0.00202 0.00008 0.92751 D2 -0.95117 -0.00006 -0.00035 -0.00038 -0.00074 -0.95190 D3 -3.13987 -0.00001 -0.00052 -0.00010 -0.00062 -3.14049 D4 2.98193 -0.00003 -0.00263 0.00192 -0.00071 2.98123 D5 1.10334 -0.00010 -0.00105 -0.00049 -0.00152 1.10182 D6 -1.08536 -0.00005 -0.00121 -0.00020 -0.00141 -1.08677 D7 -1.14083 -0.00004 -0.00188 0.00095 -0.00093 -1.14176 D8 -3.01943 -0.00011 -0.00029 -0.00146 -0.00175 -3.02117 D9 1.07506 -0.00006 -0.00046 -0.00117 -0.00163 1.07343 D10 -0.96170 0.00000 0.00106 0.00128 0.00234 -0.95937 D11 0.97204 0.00008 0.00170 0.00039 0.00209 0.97413 D12 -3.13042 0.00001 0.00153 -0.00060 0.00092 -3.12949 D13 -3.02355 -0.00008 0.00380 -0.00140 0.00240 -3.02115 D14 -1.08981 -0.00001 0.00444 -0.00229 0.00216 -1.08765 D15 1.09092 -0.00007 0.00427 -0.00328 0.00099 1.09191 D16 1.12321 -0.00010 0.00177 0.00080 0.00256 1.12577 D17 3.05695 -0.00002 0.00241 -0.00009 0.00232 3.05927 D18 -1.04550 -0.00008 0.00224 -0.00109 0.00115 -1.04435 D19 1.21372 -0.00010 -0.00302 -0.01055 -0.01357 1.20015 D20 -3.01218 -0.00005 -0.00430 -0.00838 -0.01268 -3.02486 D21 -0.90275 -0.00012 -0.00327 -0.01048 -0.01375 -0.91650 D22 3.04906 -0.00000 -0.00599 -0.00687 -0.01286 3.03620 D23 -1.17683 0.00005 -0.00727 -0.00470 -0.01197 -1.18881 D24 0.93259 -0.00002 -0.00624 -0.00680 -0.01304 0.91955 D25 -1.02645 0.00001 -0.00423 -0.00870 -0.01292 -1.03937 D26 1.03084 0.00006 -0.00551 -0.00653 -0.01203 1.01881 D27 3.14026 -0.00001 -0.00448 -0.00863 -0.01310 3.12716 D28 2.95939 -0.00005 -0.01213 -0.00054 -0.01267 2.94672 D29 -1.26789 0.00002 -0.01424 0.00229 -0.01195 -1.27985 D30 0.82616 0.00004 -0.01554 0.00425 -0.01128 0.81488 D31 1.10897 -0.00011 -0.01083 -0.00340 -0.01424 1.09473 D32 -3.11832 -0.00005 -0.01294 -0.00057 -0.01351 -3.13183 D33 -1.02427 -0.00002 -0.01424 0.00139 -0.01284 -1.03711 D34 -1.09445 -0.00004 -0.01277 -0.00045 -0.01322 -1.10766 D35 0.96145 0.00002 -0.01487 0.00237 -0.01249 0.94896 D36 3.05550 0.00005 -0.01617 0.00434 -0.01182 3.04368 D37 -0.56457 -0.00008 0.00107 -0.00405 -0.00297 -0.56754 D38 1.56332 -0.00003 0.00003 -0.00224 -0.00220 1.56112 D39 -2.63760 0.00000 -0.00042 -0.00247 -0.00288 -2.64049 D40 1.27621 -0.00007 0.00117 -0.00547 -0.00430 1.27191 D41 -2.87909 -0.00002 0.00013 -0.00366 -0.00353 -2.88262 D42 -0.79682 0.00001 -0.00032 -0.00389 -0.00421 -0.80103 D43 -2.82356 -0.00005 0.00030 -0.00210 -0.00181 -2.82536 D44 -0.69567 0.00000 -0.00074 -0.00029 -0.00103 -0.69671 D45 1.38659 0.00003 -0.00120 -0.00052 -0.00172 1.38488 D46 0.60954 -0.00006 -0.00059 -0.00094 -0.00154 0.60800 D47 -1.48733 -0.00002 -0.00039 -0.00061 -0.00100 -1.48834 D48 2.73276 0.00004 -0.00218 0.00218 0.00000 2.73277 D49 -1.25305 0.00000 -0.00185 0.00156 -0.00029 -1.25334 D50 2.93327 0.00005 -0.00165 0.00189 0.00025 2.93352 D51 0.87018 0.00010 -0.00343 0.00469 0.00126 0.87143 D52 2.84514 -0.00007 -0.00098 -0.00149 -0.00247 2.84267 D53 0.74827 -0.00002 -0.00078 -0.00116 -0.00193 0.74634 D54 -1.31482 0.00003 -0.00256 0.00164 -0.00092 -1.31575 D55 -1.09375 0.00006 -0.00911 0.00352 -0.00558 -1.09934 D56 1.02229 -0.00001 -0.00738 0.00052 -0.00686 1.01542 D57 3.10498 -0.00000 -0.00790 0.00103 -0.00687 3.09812 D58 1.02495 -0.00002 -0.00695 -0.00026 -0.00721 1.01774 D59 3.14099 -0.00009 -0.00523 -0.00326 -0.00849 3.13250 D60 -1.05950 -0.00008 -0.00575 -0.00274 -0.00849 -1.06800 D61 3.11388 0.00008 -0.00914 0.00492 -0.00422 3.10966 D62 -1.05327 0.00001 -0.00741 0.00192 -0.00550 -1.05877 D63 1.02943 0.00002 -0.00793 0.00243 -0.00550 1.02392 D64 -0.04907 0.00011 -0.00067 0.00556 0.00489 -0.04418 D65 2.03507 -0.00003 -0.00073 0.00377 0.00303 2.03810 D66 -2.16136 0.00002 -0.00084 0.00487 0.00403 -2.15732 D67 -2.14384 0.00012 -0.00078 0.00483 0.00405 -2.13979 D68 -0.05969 -0.00002 -0.00085 0.00304 0.00218 -0.05751 D69 2.02707 0.00003 -0.00096 0.00414 0.00318 2.03025 D70 1.99906 0.00007 0.00057 0.00406 0.00464 2.00370 D71 -2.19999 -0.00007 0.00050 0.00227 0.00278 -2.19721 D72 -0.11323 -0.00002 0.00039 0.00338 0.00378 -0.10945 D73 3.04599 0.00018 0.00845 0.01279 0.02125 3.06724 D74 -1.21806 0.00029 0.00790 0.01458 0.02247 -1.19559 D75 0.95220 0.00023 0.00780 0.01418 0.02198 0.97419 D76 0.65537 -0.00015 0.00096 -0.00597 -0.00501 0.65036 D77 -1.22877 -0.00008 -0.00022 -0.00322 -0.00344 -1.23220 D78 2.84263 -0.00006 -0.00010 -0.00291 -0.00301 2.83961 D79 -1.39683 -0.00014 0.00300 -0.00844 -0.00543 -1.40226 D80 3.00221 -0.00007 0.00183 -0.00569 -0.00386 2.99836 D81 0.79042 -0.00005 0.00194 -0.00538 -0.00344 0.78699 D82 2.77589 0.00000 -0.00091 -0.00218 -0.00310 2.77279 D83 0.89175 0.00008 -0.00208 0.00056 -0.00152 0.89022 D84 -1.32004 0.00009 -0.00197 0.00087 -0.00110 -1.32114 D85 -0.62753 -0.00004 -0.00301 0.00103 -0.00199 -0.62952 D86 1.46081 0.00008 -0.00507 0.00449 -0.00058 1.46023 D87 -2.73561 -0.00001 -0.00277 0.00101 -0.00176 -2.73737 D88 1.25295 -0.00004 -0.00036 -0.00101 -0.00138 1.25157 D89 -2.94189 0.00007 -0.00243 0.00245 0.00002 -2.94187 D90 -0.85513 -0.00001 -0.00012 -0.00104 -0.00116 -0.85628 D91 -2.82234 -0.00007 -0.00135 -0.00029 -0.00164 -2.82398 D92 -0.73400 0.00005 -0.00341 0.00317 -0.00024 -0.73424 D93 1.35277 -0.00003 -0.00111 -0.00031 -0.00142 1.35135 D94 0.00320 0.00010 0.00170 0.00044 0.00213 0.00533 D95 2.08608 0.00005 0.00177 0.00017 0.00194 2.08802 D96 -2.10395 0.00002 0.00305 -0.00173 0.00131 -2.10263 D97 -2.08695 0.00005 0.00243 -0.00043 0.00200 -2.08496 D98 -0.00407 0.00000 0.00251 -0.00070 0.00180 -0.00227 D99 2.08908 -0.00003 0.00378 -0.00260 0.00118 2.09026 D100 2.09910 0.00004 0.00233 -0.00084 0.00149 2.10058 D101 -2.10121 -0.00001 0.00241 -0.00111 0.00129 -2.09991 D102 -0.00805 -0.00004 0.00368 -0.00301 0.00067 -0.00738 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.042869 0.001800 NO RMS Displacement 0.006276 0.001200 NO Predicted change in Energy=-1.727970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007640 -0.011259 -0.010620 2 6 0 -0.017216 0.013509 1.567550 3 6 0 1.494180 0.019012 1.940189 4 6 0 2.150701 -0.816380 0.794862 5 6 0 0.943173 -1.259090 -0.062644 6 6 0 0.166606 -2.307000 0.768596 7 6 0 -0.486338 -1.437177 1.887513 8 1 0 -1.579314 -1.501185 1.863469 9 1 0 -0.177935 -1.741776 2.894590 10 1 0 -0.587785 -2.823509 0.166217 11 1 0 0.834277 -3.077755 1.169974 12 1 0 1.217241 -1.599413 -1.067628 13 1 0 2.840240 -0.180500 0.230140 14 1 0 2.723014 -1.673294 1.169991 15 8 0 1.990228 1.357984 2.028098 16 1 0 2.910908 1.304881 2.327408 17 1 0 1.630443 -0.464436 2.919294 18 6 0 -0.834803 1.098123 2.255976 19 1 0 -0.448878 2.095639 2.027189 20 1 0 -1.886766 1.051301 1.949182 21 1 0 -0.804126 0.977310 3.346599 22 6 0 -1.370660 -0.245729 -0.659595 23 1 0 -2.021815 0.622355 -0.500676 24 1 0 -1.257335 -0.368952 -1.744225 25 1 0 -1.899179 -1.125351 -0.284120 26 6 0 0.598263 1.246358 -0.677420 27 1 0 0.758291 1.061862 -1.747921 28 1 0 -0.105118 2.084427 -0.595749 29 1 0 1.537509 1.573840 -0.232665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578560 0.000000 3 C 2.452830 1.556666 0.000000 4 C 2.426877 2.446554 1.562265 0.000000 5 C 1.560452 2.280216 2.438953 1.545778 0.000000 6 C 2.429583 2.461073 2.923254 2.481787 1.546651 7 C 2.424905 1.557864 2.458803 2.921172 2.424526 8 H 2.872370 2.195909 3.429760 3.940036 3.182995 9 H 3.386646 2.206330 2.609066 3.269214 3.199235 10 H 2.880027 3.215270 3.944805 3.452979 2.200822 11 H 3.388293 3.230948 3.258630 2.643387 2.199715 12 H 2.258901 3.327096 3.426800 2.225614 1.095868 13 H 2.847847 3.160911 2.185394 1.094860 2.201804 14 H 3.395506 3.242255 2.228708 1.096616 2.204266 15 O 3.156240 2.459583 1.430607 2.504892 3.509501 16 H 3.953172 3.289215 1.952054 2.725135 4.019735 17 H 3.379831 2.184130 1.100425 2.215343 3.161608 18 C 2.660431 1.522749 2.586188 3.835806 3.754151 19 H 2.966495 2.175515 2.845246 4.093445 4.190395 20 H 2.925513 2.172066 3.535039 4.595848 4.170599 21 H 3.592652 2.170980 2.859814 4.296474 4.435930 22 C 1.541380 2.619005 3.877663 3.852410 2.595587 23 H 2.181813 2.943921 4.322508 4.599812 3.538766 24 H 2.175659 3.556969 4.614787 4.273390 2.909003 25 H 2.225300 2.875321 4.215685 4.202522 2.854103 26 C 1.541123 2.634127 3.026702 2.971964 2.602726 27 H 2.175611 3.562697 3.902721 3.454323 2.874223 28 H 2.178759 2.996046 3.640698 3.929021 3.544322 29 H 2.214123 2.844745 2.672202 2.673007 2.899591 6 7 8 9 10 6 C 0.000000 7 C 1.560418 0.000000 8 H 2.212764 1.095113 0.000000 9 H 2.226665 1.096402 1.756405 0.000000 10 H 1.094874 2.212481 2.369037 2.963469 0.000000 11 H 1.095880 2.224946 2.965119 2.404936 1.759099 12 H 2.230747 3.414874 4.052370 4.203089 2.505774 13 H 3.458359 3.923294 4.893304 4.318131 4.329080 14 H 2.664192 3.297048 4.361257 3.375565 3.645812 15 O 4.282995 3.737119 4.576415 3.880754 5.253345 16 H 4.796537 4.387900 5.315199 4.375474 5.827110 17 H 3.188003 2.547853 3.534424 2.214145 4.250317 18 C 3.848374 2.585525 2.732171 2.984013 4.450541 19 H 4.620184 3.535774 3.773835 3.943546 5.261229 20 H 4.109538 2.856138 2.572364 3.408106 4.458752 21 H 4.286620 2.838955 2.990573 2.826633 4.960631 22 C 2.941386 2.947767 2.825872 4.036456 2.817766 23 H 3.870576 3.507536 3.208490 4.529553 3.791461 24 H 3.478204 3.863297 3.794875 4.956648 3.181656 25 H 2.602301 2.609472 2.203566 3.666996 2.192327 26 C 3.860524 3.867377 4.329775 4.721302 4.322298 27 H 4.246431 4.583741 5.007569 5.503619 4.535632 28 H 4.606506 4.325924 4.591037 5.179537 4.990130 29 H 4.235895 4.202062 4.854290 4.869885 4.900271 11 12 13 14 15 11 H 0.000000 12 H 2.709063 0.000000 13 H 3.647089 2.516275 0.000000 14 H 2.353686 2.698101 1.767908 0.000000 15 O 4.663516 4.350543 2.514380 3.234497 0.000000 16 H 4.985936 4.778044 2.570969 3.200695 0.969566 17 H 3.243985 4.165869 2.962394 2.390630 2.060313 18 C 4.626358 4.746992 4.386893 4.638769 2.846095 19 H 5.398640 5.099731 4.385030 5.000055 2.548209 20 H 5.006031 5.075656 5.178515 5.411158 3.889905 21 H 4.885244 5.496438 4.932975 4.919760 3.113161 22 C 4.028577 2.948929 4.304365 4.705687 4.592510 23 H 4.963784 3.968523 4.981791 5.529425 4.799202 24 H 4.494998 2.845231 4.552334 5.102660 5.268718 25 H 3.660335 3.248183 4.859968 4.876407 5.161471 26 C 4.708134 2.938335 2.808211 4.056090 3.044643 27 H 5.065206 2.784927 3.129010 4.455943 3.982924 28 H 5.536097 3.942332 3.806195 5.023608 3.435516 29 H 4.909100 3.296857 2.233608 3.730516 2.315729 16 17 18 19 20 16 H 0.000000 17 H 2.262831 0.000000 18 C 3.752094 2.993162 0.000000 19 H 3.464620 3.416637 1.093764 0.000000 20 H 4.819236 3.950865 1.096786 1.778833 0.000000 21 H 3.866204 2.861528 1.097723 1.765702 1.769282 22 C 5.445952 4.675777 3.254786 3.681099 2.958778 23 H 5.726750 5.120185 3.038829 3.321867 2.490790 24 H 6.062521 5.486054 4.281641 4.577267 4.006814 25 H 5.988576 4.812162 3.539607 4.221410 3.118590 26 C 3.792195 4.114434 3.268098 3.022035 3.621112 27 H 4.615314 4.987297 4.309346 4.096024 4.545878 28 H 4.271879 4.675939 3.104444 2.645393 3.273880 29 H 2.917625 3.754737 3.470952 3.053678 4.093795 21 22 23 24 25 21 H 0.000000 22 C 4.226863 0.000000 23 H 4.050961 1.096736 0.000000 24 H 5.285292 1.097474 1.764521 0.000000 25 H 4.336178 1.092725 1.765337 1.765223 0.000000 26 C 4.269873 2.470486 2.699154 2.681519 3.466541 27 H 5.329394 2.725194 3.078600 2.471839 3.740155 28 H 4.154086 2.652414 2.412555 2.943751 3.690318 29 H 4.318592 3.456956 3.694041 3.724299 4.370252 26 27 28 29 26 C 0.000000 27 H 1.098008 0.000000 28 H 1.097167 1.765960 0.000000 29 H 1.089602 1.779130 1.758054 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658047 -0.566613 -0.506800 2 6 0 -0.195861 -0.204207 0.770445 3 6 0 -1.360986 0.643958 0.181965 4 6 0 -0.697352 1.378173 -1.026833 5 6 0 0.778185 0.923001 -0.955830 6 6 0 1.396709 1.608268 0.285124 7 6 0 0.726197 0.840741 1.466743 8 1 0 1.468638 0.338550 2.095916 9 1 0 0.151512 1.500065 2.127899 10 1 0 2.486622 1.505752 0.303241 11 1 0 1.178712 2.682102 0.302696 12 1 0 1.336391 1.090539 -1.883873 13 1 0 -1.178618 1.056919 -1.956295 14 1 0 -0.793169 2.468820 -0.964597 15 8 0 -2.459970 -0.192829 -0.190403 16 1 0 -3.177901 0.388674 -0.484494 17 1 0 -1.712823 1.357788 0.941960 18 6 0 -0.646383 -1.340054 1.679097 19 1 0 -1.315882 -2.028948 1.156111 20 1 0 0.213935 -1.906700 2.055534 21 1 0 -1.191045 -0.951422 2.549330 22 6 0 2.014431 -1.227663 -0.192017 23 1 0 1.864490 -2.233368 0.218964 24 1 0 2.598564 -1.340497 -1.114247 25 1 0 2.630104 -0.671221 0.518875 26 6 0 -0.046883 -1.477643 -1.530597 27 1 0 0.533613 -1.512766 -2.461946 28 1 0 -0.105246 -2.504101 -1.147515 29 1 0 -1.064766 -1.165317 -1.762113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3903205 1.1565807 1.0831566 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.2275306349 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.37D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556354/Gau-19245.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.003116 -0.001278 0.001880 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.114542584 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0097 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 -0.000050721 0.000187476 -0.000009601 2 6 0.000200133 -0.000143953 -0.000436837 3 6 0.000030798 -0.000024662 0.000060400 4 6 0.000114141 0.000122640 0.000154290 5 6 -0.000050068 -0.000051044 -0.000124286 6 6 -0.000069604 -0.000269064 0.000035325 7 6 0.000051556 0.000011018 0.000221690 8 1 0.000163591 0.000048677 0.000029068 9 1 -0.000075429 -0.000051543 -0.000105005 10 1 0.000178790 -0.000026015 0.000196735 11 1 -0.000107382 0.000037846 -0.000022017 12 1 -0.000094188 0.000043724 0.000229920 13 1 0.000008040 -0.000071195 0.000024602 14 1 -0.000011823 0.000147360 -0.000066685 15 8 -0.000264317 0.000001279 0.000378599 16 1 0.000126159 -0.000045699 -0.000275477 17 1 -0.000060041 -0.000061831 -0.000031085 18 6 0.000032516 0.000107127 0.000171167 19 1 -0.000085267 -0.000171780 0.000018292 20 1 0.000108060 -0.000000754 0.000033201 21 1 0.000011610 0.000022612 -0.000206540 22 6 -0.000012714 0.000155862 -0.000138583 23 1 0.000009306 -0.000133805 -0.000069045 24 1 -0.000049990 -0.000001898 0.000147184 25 1 -0.000023863 0.000194626 -0.000150934 26 6 -0.000205452 0.000033969 -0.000002667 27 1 0.000025608 0.000073295 0.000063842 28 1 0.000165039 -0.000097887 -0.000014337 29 1 -0.000064491 -0.000036381 -0.000111216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436837 RMS 0.000128563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247981 RMS 0.000082848 Search for a local minimum. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.58D-05 DEPred=-1.73D-05 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 1.1837D+00 2.1779D-01 Trust test= 9.15D-01 RLast= 7.26D-02 DXMaxT set to 7.04D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00154 0.00232 0.00354 0.00425 0.00706 Eigenvalues --- 0.00803 0.02195 0.02600 0.02912 0.03357 Eigenvalues --- 0.03571 0.03730 0.04263 0.04370 0.04594 Eigenvalues --- 0.05014 0.05065 0.05100 0.05150 0.05285 Eigenvalues --- 0.05405 0.05458 0.05576 0.05580 0.05630 Eigenvalues --- 0.05975 0.06049 0.06385 0.06729 0.06771 Eigenvalues --- 0.06883 0.07103 0.07884 0.08344 0.09090 Eigenvalues --- 0.09670 0.10536 0.11223 0.12542 0.14451 Eigenvalues --- 0.15394 0.15960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16053 0.16314 0.16475 Eigenvalues --- 0.17658 0.22721 0.23921 0.25291 0.25747 Eigenvalues --- 0.25968 0.27934 0.28018 0.28140 0.29017 Eigenvalues --- 0.29156 0.30419 0.31728 0.32039 0.32053 Eigenvalues --- 0.32056 0.32102 0.32137 0.32164 0.32207 Eigenvalues --- 0.32213 0.32234 0.32249 0.32271 0.32314 Eigenvalues --- 0.32423 0.32611 0.33470 0.37892 0.44905 Eigenvalues --- 0.58420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.20072439D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31101 0.13770 -0.29953 -0.20272 0.05353 Iteration 1 RMS(Cart)= 0.00341278 RMS(Int)= 0.00002671 Iteration 2 RMS(Cart)= 0.00002783 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98305 0.00006 -0.00063 0.00109 0.00046 2.98351 R2 2.94883 0.00016 -0.00152 0.00115 -0.00037 2.94846 R3 2.91279 0.00012 -0.00086 0.00075 -0.00011 2.91268 R4 2.91230 -0.00002 -0.00029 0.00050 0.00021 2.91251 R5 2.94167 -0.00013 -0.00085 0.00062 -0.00023 2.94144 R6 2.94394 0.00003 -0.00043 0.00014 -0.00029 2.94365 R7 2.87758 -0.00006 0.00101 -0.00102 -0.00001 2.87757 R8 2.95225 -0.00017 0.00045 -0.00068 -0.00023 2.95203 R9 2.70346 -0.00008 0.00050 -0.00004 0.00046 2.70391 R10 2.07950 -0.00001 0.00087 -0.00060 0.00027 2.07977 R11 2.92110 0.00012 -0.00112 0.00104 -0.00008 2.92102 R12 2.06899 -0.00005 0.00072 -0.00071 0.00001 2.06900 R13 2.07230 -0.00014 0.00082 -0.00081 0.00000 2.07231 R14 2.92275 0.00020 -0.00097 0.00106 0.00009 2.92284 R15 2.07089 -0.00025 0.00177 -0.00165 0.00011 2.07100 R16 2.94876 -0.00007 0.00091 -0.00085 0.00006 2.94883 R17 2.06901 -0.00022 0.00110 -0.00110 0.00000 2.06902 R18 2.07091 -0.00010 0.00065 -0.00069 -0.00004 2.07087 R19 2.06946 -0.00017 0.00090 -0.00099 -0.00009 2.06938 R20 2.07190 -0.00010 0.00065 -0.00063 0.00002 2.07192 R21 1.83221 0.00004 -0.00101 0.00081 -0.00021 1.83201 R22 2.06691 -0.00019 0.00108 -0.00112 -0.00004 2.06688 R23 2.07263 -0.00011 0.00051 -0.00060 -0.00009 2.07253 R24 2.07440 -0.00021 0.00103 -0.00104 -0.00001 2.07438 R25 2.07253 -0.00012 0.00062 -0.00066 -0.00004 2.07249 R26 2.07393 -0.00015 0.00073 -0.00078 -0.00005 2.07387 R27 2.06495 -0.00020 0.00083 -0.00097 -0.00015 2.06481 R28 2.07493 -0.00007 0.00059 -0.00057 0.00003 2.07496 R29 2.07334 -0.00018 0.00089 -0.00092 -0.00004 2.07331 R30 2.05905 -0.00011 0.00097 -0.00103 -0.00007 2.05898 A1 1.62614 -0.00017 0.00218 -0.00236 -0.00019 1.62595 A2 1.99241 0.00014 -0.00085 0.00137 0.00052 1.99294 A3 2.01064 0.00009 -0.00001 0.00002 0.00002 2.01065 A4 1.98277 0.00013 -0.00060 0.00135 0.00076 1.98353 A5 1.99146 0.00008 -0.00159 0.00109 -0.00051 1.99095 A6 1.85945 -0.00023 0.00080 -0.00130 -0.00050 1.85895 A7 1.79681 0.00010 -0.00070 0.00112 0.00042 1.79723 A8 1.76753 0.00012 -0.00210 0.00220 0.00010 1.76762 A9 2.06191 -0.00007 0.00016 -0.00028 -0.00012 2.06179 A10 1.81986 -0.00006 0.00065 -0.00145 -0.00080 1.81907 A11 1.99386 -0.00005 0.00065 -0.00071 -0.00006 1.99380 A12 1.99186 -0.00001 0.00104 -0.00064 0.00039 1.99226 A13 1.80352 0.00001 0.00051 -0.00033 0.00017 1.80370 A14 1.93336 -0.00009 0.00020 -0.00033 -0.00014 1.93322 A15 1.90886 0.00004 -0.00044 0.00030 -0.00014 1.90873 A16 1.98211 0.00007 0.00036 0.00030 0.00066 1.98278 A17 1.94479 -0.00005 0.00076 -0.00104 -0.00028 1.94451 A18 1.88975 0.00001 -0.00131 0.00102 -0.00029 1.88947 A19 1.80448 -0.00002 0.00038 -0.00068 -0.00032 1.80416 A20 1.90947 0.00005 0.00124 -0.00061 0.00063 1.91010 A21 1.96750 -0.00002 0.00091 -0.00062 0.00029 1.96779 A22 1.95216 0.00002 -0.00123 0.00081 -0.00041 1.95175 A23 1.95374 0.00001 -0.00132 0.00128 -0.00004 1.95371 A24 1.87716 -0.00004 0.00006 -0.00019 -0.00014 1.87702 A25 1.79345 -0.00002 -0.00204 0.00115 -0.00090 1.79256 A26 1.79554 0.00014 -0.00030 0.00134 0.00104 1.79658 A27 2.01401 -0.00006 0.00109 -0.00096 0.00013 2.01414 A28 1.86307 -0.00005 0.00054 -0.00044 0.00011 1.86318 A29 1.98483 0.00002 0.00007 -0.00029 -0.00022 1.98462 A30 1.99110 -0.00002 0.00039 -0.00051 -0.00012 1.99097 A31 1.79036 -0.00012 0.00072 -0.00058 0.00013 1.79049 A32 1.94969 0.00006 -0.00139 0.00159 0.00020 1.94989 A33 1.94708 0.00008 -0.00022 0.00029 0.00007 1.94715 A34 1.94891 0.00004 0.00055 -0.00022 0.00034 1.94925 A35 1.96531 0.00000 0.00060 -0.00077 -0.00017 1.96514 A36 1.86451 -0.00007 -0.00027 -0.00026 -0.00053 1.86398 A37 1.81914 0.00006 0.00011 -0.00034 -0.00024 1.81890 A38 1.92886 -0.00003 0.00069 -0.00065 0.00005 1.92891 A39 1.94191 0.00002 -0.00103 0.00113 0.00010 1.94201 A40 1.94905 0.00002 0.00035 -0.00015 0.00020 1.94925 A41 1.96717 -0.00006 0.00043 -0.00029 0.00014 1.96731 A42 1.85945 -0.00001 -0.00051 0.00028 -0.00023 1.85923 A43 1.87231 -0.00005 0.00065 -0.00091 -0.00026 1.87205 A44 1.94506 0.00001 -0.00004 -0.00016 -0.00019 1.94486 A45 1.93703 -0.00001 0.00020 -0.00008 0.00013 1.93716 A46 1.93454 -0.00001 0.00102 -0.00061 0.00042 1.93495 A47 1.89531 -0.00001 -0.00089 0.00063 -0.00026 1.89505 A48 1.87374 0.00001 0.00029 -0.00001 0.00028 1.87403 A49 1.87551 0.00001 -0.00064 0.00026 -0.00039 1.87512 A50 1.92783 0.00008 -0.00057 0.00068 0.00011 1.92794 A51 1.91862 -0.00001 0.00020 -0.00020 -0.00000 1.91862 A52 1.99355 0.00019 0.00019 0.00032 0.00051 1.99406 A53 1.86856 -0.00006 0.00055 -0.00075 -0.00020 1.86836 A54 1.87570 -0.00013 0.00008 -0.00009 -0.00001 1.87569 A55 1.87460 -0.00010 -0.00042 -0.00005 -0.00048 1.87412 A56 1.91832 0.00008 -0.00040 0.00044 0.00004 1.91836 A57 1.92349 0.00007 0.00043 -0.00007 0.00036 1.92385 A58 1.98123 0.00002 -0.00052 0.00015 -0.00037 1.98086 A59 1.86958 -0.00005 0.00042 -0.00049 -0.00007 1.86951 A60 1.89951 -0.00008 -0.00060 0.00051 -0.00010 1.89941 A61 1.86781 -0.00004 0.00074 -0.00059 0.00015 1.86796 D1 0.92751 0.00005 -0.00145 0.00045 -0.00100 0.92650 D2 -0.95190 0.00005 -0.00131 0.00100 -0.00031 -0.95221 D3 -3.14049 0.00001 -0.00107 0.00026 -0.00081 -3.14130 D4 2.98123 0.00015 -0.00121 0.00113 -0.00009 2.98114 D5 1.10182 0.00014 -0.00107 0.00168 0.00061 1.10243 D6 -1.08677 0.00011 -0.00083 0.00094 0.00010 -1.08666 D7 -1.14176 0.00003 -0.00084 0.00052 -0.00032 -1.14208 D8 -3.02117 0.00003 -0.00070 0.00108 0.00038 -3.02079 D9 1.07343 -0.00001 -0.00046 0.00033 -0.00013 1.07330 D10 -0.95937 -0.00002 -0.00119 -0.00049 -0.00168 -0.96105 D11 0.97413 -0.00004 -0.00137 -0.00015 -0.00152 0.97262 D12 -3.12949 0.00000 -0.00044 -0.00039 -0.00083 -3.13032 D13 -3.02115 -0.00013 -0.00120 -0.00120 -0.00240 -3.02355 D14 -1.08765 -0.00015 -0.00137 -0.00086 -0.00223 -1.08989 D15 1.09191 -0.00010 -0.00044 -0.00110 -0.00154 1.09036 D16 1.12577 0.00001 -0.00053 -0.00140 -0.00193 1.12385 D17 3.05927 -0.00000 -0.00070 -0.00106 -0.00176 3.05751 D18 -1.04435 0.00004 0.00023 -0.00130 -0.00107 -1.04543 D19 1.20015 0.00006 -0.00810 0.00259 -0.00551 1.19463 D20 -3.02486 0.00003 -0.00765 0.00196 -0.00569 -3.03054 D21 -0.91650 0.00003 -0.00792 0.00196 -0.00595 -0.92246 D22 3.03620 0.00000 -0.00625 0.00125 -0.00500 3.03119 D23 -1.18881 -0.00002 -0.00579 0.00062 -0.00518 -1.19398 D24 0.91955 -0.00002 -0.00606 0.00062 -0.00544 0.91410 D25 -1.03937 0.00001 -0.00811 0.00260 -0.00551 -1.04489 D26 1.01881 -0.00001 -0.00766 0.00197 -0.00569 1.01312 D27 3.12716 -0.00001 -0.00793 0.00198 -0.00595 3.12121 D28 2.94672 -0.00006 -0.00469 -0.00002 -0.00471 2.94201 D29 -1.27985 -0.00004 -0.00415 -0.00041 -0.00456 -1.28440 D30 0.81488 -0.00003 -0.00324 -0.00111 -0.00436 0.81052 D31 1.09473 0.00005 -0.00643 0.00225 -0.00417 1.09056 D32 -3.13183 0.00008 -0.00589 0.00187 -0.00402 -3.13585 D33 -1.03711 0.00008 -0.00498 0.00116 -0.00382 -1.04093 D34 -1.10766 0.00000 -0.00516 0.00074 -0.00442 -1.11208 D35 0.94896 0.00003 -0.00463 0.00036 -0.00427 0.94469 D36 3.04368 0.00004 -0.00372 -0.00034 -0.00406 3.03962 D37 -0.56754 -0.00004 0.00452 -0.00100 0.00352 -0.56402 D38 1.56112 -0.00000 0.00535 -0.00101 0.00434 1.56545 D39 -2.64049 -0.00002 0.00357 0.00024 0.00381 -2.63667 D40 1.27191 0.00009 0.00222 0.00129 0.00351 1.27542 D41 -2.88262 0.00014 0.00305 0.00128 0.00433 -2.87828 D42 -0.80103 0.00012 0.00128 0.00253 0.00381 -0.79722 D43 -2.82536 0.00000 0.00442 -0.00103 0.00339 -2.82197 D44 -0.69671 0.00005 0.00525 -0.00104 0.00421 -0.69250 D45 1.38488 0.00003 0.00348 0.00021 0.00369 1.38856 D46 0.60800 0.00007 0.00298 -0.00091 0.00207 0.61007 D47 -1.48834 0.00003 0.00216 -0.00020 0.00195 -1.48638 D48 2.73277 0.00004 0.00300 -0.00086 0.00214 2.73491 D49 -1.25334 -0.00006 0.00423 -0.00241 0.00181 -1.25152 D50 2.93352 -0.00010 0.00340 -0.00171 0.00170 2.93521 D51 0.87143 -0.00009 0.00425 -0.00236 0.00189 0.87332 D52 2.84267 0.00006 0.00228 -0.00005 0.00222 2.84489 D53 0.74634 0.00002 0.00145 0.00065 0.00211 0.74844 D54 -1.31575 0.00003 0.00230 -0.00000 0.00230 -1.31345 D55 -1.09934 0.00004 -0.00572 0.00230 -0.00342 -1.10276 D56 1.01542 0.00003 -0.00675 0.00294 -0.00380 1.01162 D57 3.09812 0.00003 -0.00675 0.00282 -0.00393 3.09419 D58 1.01774 0.00007 -0.00599 0.00301 -0.00298 1.01475 D59 3.13250 0.00006 -0.00702 0.00366 -0.00336 3.12913 D60 -1.06800 0.00006 -0.00702 0.00353 -0.00349 -1.07149 D61 3.10966 -0.00006 -0.00381 0.00002 -0.00379 3.10586 D62 -1.05877 -0.00007 -0.00484 0.00066 -0.00417 -1.06294 D63 1.02392 -0.00007 -0.00484 0.00054 -0.00430 1.01962 D64 -0.04418 -0.00007 -0.00446 0.00004 -0.00442 -0.04860 D65 2.03810 -0.00003 -0.00510 0.00032 -0.00478 2.03332 D66 -2.15732 -0.00006 -0.00359 -0.00074 -0.00433 -2.16166 D67 -2.13979 0.00000 -0.00521 0.00049 -0.00472 -2.14451 D68 -0.05751 0.00004 -0.00585 0.00078 -0.00507 -0.06259 D69 2.03025 0.00001 -0.00434 -0.00028 -0.00463 2.02562 D70 2.00370 -0.00003 -0.00433 -0.00028 -0.00462 1.99908 D71 -2.19721 0.00001 -0.00497 0.00000 -0.00497 -2.20218 D72 -0.10945 -0.00002 -0.00347 -0.00106 -0.00453 -0.11398 D73 3.06724 0.00018 0.01211 0.00802 0.02014 3.08738 D74 -1.19559 0.00018 0.01311 0.00758 0.02069 -1.17490 D75 0.97419 0.00017 0.01336 0.00721 0.02057 0.99475 D76 0.65036 0.00012 0.00297 0.00104 0.00401 0.65437 D77 -1.23220 -0.00001 0.00391 -0.00073 0.00318 -1.22902 D78 2.83961 0.00004 0.00293 0.00048 0.00341 2.84302 D79 -1.40226 0.00006 0.00188 0.00177 0.00365 -1.39862 D80 2.99836 -0.00007 0.00282 0.00000 0.00282 3.00118 D81 0.78699 -0.00002 0.00184 0.00121 0.00305 0.79004 D82 2.77279 0.00009 0.00360 0.00054 0.00414 2.77693 D83 0.89022 -0.00004 0.00454 -0.00122 0.00331 0.89354 D84 -1.32114 0.00001 0.00356 -0.00002 0.00354 -1.31760 D85 -0.62952 -0.00001 0.00447 -0.00194 0.00253 -0.62699 D86 1.46023 0.00000 0.00487 -0.00177 0.00311 1.46334 D87 -2.73737 0.00001 0.00344 -0.00082 0.00262 -2.73475 D88 1.25157 0.00000 0.00230 -0.00031 0.00199 1.25356 D89 -2.94187 0.00002 0.00271 -0.00014 0.00257 -2.93930 D90 -0.85628 0.00003 0.00127 0.00081 0.00208 -0.85420 D91 -2.82398 -0.00003 0.00309 -0.00139 0.00170 -2.82228 D92 -0.73424 -0.00001 0.00350 -0.00121 0.00228 -0.73196 D93 1.35135 -0.00000 0.00206 -0.00027 0.00179 1.35314 D94 0.00533 -0.00002 -0.00465 0.00173 -0.00292 0.00241 D95 2.08802 -0.00001 -0.00358 0.00068 -0.00291 2.08511 D96 -2.10263 -0.00005 -0.00369 0.00073 -0.00296 -2.10560 D97 -2.08496 -0.00005 -0.00371 0.00030 -0.00340 -2.08836 D98 -0.00227 -0.00004 -0.00264 -0.00075 -0.00339 -0.00566 D99 2.09026 -0.00008 -0.00275 -0.00069 -0.00344 2.08682 D100 2.10058 0.00001 -0.00417 0.00133 -0.00284 2.09774 D101 -2.09991 0.00002 -0.00311 0.00028 -0.00283 -2.10274 D102 -0.00738 -0.00002 -0.00322 0.00033 -0.00289 -0.01027 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.020209 0.001800 NO RMS Displacement 0.003410 0.001200 NO Predicted change in Energy=-9.954687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007034 -0.011581 -0.010401 2 6 0 -0.017901 0.013333 1.568010 3 6 0 1.493202 0.017397 1.941351 4 6 0 2.150354 -0.814151 0.793754 5 6 0 0.942491 -1.259243 -0.061966 6 6 0 0.168030 -2.307357 0.771070 7 6 0 -0.487391 -1.437022 1.888187 8 1 0 -1.580264 -1.501229 1.862192 9 1 0 -0.181016 -1.740843 2.896131 10 1 0 -0.584631 -2.827295 0.169475 11 1 0 0.837276 -3.075763 1.174265 12 1 0 1.216164 -1.600413 -1.066836 13 1 0 2.836748 -0.175671 0.228122 14 1 0 2.726070 -1.669901 1.166332 15 8 0 1.989019 1.356323 2.035002 16 1 0 2.914999 1.301121 2.316713 17 1 0 1.628845 -0.469693 2.918895 18 6 0 -0.834724 1.098707 2.256133 19 1 0 -0.445740 2.095591 2.029882 20 1 0 -1.885905 1.055204 1.946362 21 1 0 -0.807824 0.976080 3.346647 22 6 0 -1.371046 -0.244823 -0.660149 23 1 0 -2.023483 0.621454 -0.496845 24 1 0 -1.257850 -0.362347 -1.745398 25 1 0 -1.898401 -1.127119 -0.289568 26 6 0 0.598563 1.245674 -0.677335 27 1 0 0.763035 1.059408 -1.746871 28 1 0 -0.105954 2.083179 -0.600055 29 1 0 1.535746 1.574776 -0.229526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578805 0.000000 3 C 2.453339 1.556545 0.000000 4 C 2.425820 2.446535 1.562146 0.000000 5 C 1.560256 2.280049 2.438518 1.545735 0.000000 6 C 2.430474 2.460749 2.920637 2.481892 1.546700 7 C 2.425072 1.557711 2.457826 2.922918 2.424719 8 H 2.871440 2.195773 3.429094 3.940957 3.182016 9 H 3.387276 2.206274 2.608835 3.273230 3.200710 10 H 2.882823 3.216559 3.943249 3.452915 2.201012 11 H 3.388502 3.229377 3.253660 2.642698 2.199792 12 H 2.258857 3.327087 3.426842 2.225469 1.095928 13 H 2.844485 3.159121 2.185759 1.094866 2.201474 14 H 3.395273 3.244072 2.228810 1.096618 2.204203 15 O 3.159604 2.459560 1.430848 2.505530 3.511934 16 H 3.949039 3.289508 1.952012 2.716332 4.013025 17 H 3.379484 2.184028 1.100568 2.215141 3.159114 18 C 2.660539 1.522743 2.586031 3.835135 3.753931 19 H 2.967816 2.175355 2.843629 4.090760 4.190218 20 H 2.924068 2.172115 3.534888 4.595039 4.170116 21 H 3.592942 2.171268 2.861582 4.298023 4.436091 22 C 1.541323 2.619606 3.878205 3.852041 2.596020 23 H 2.181826 2.942074 4.321662 4.598644 3.538805 24 H 2.175588 3.557708 4.615692 4.274023 2.912021 25 H 2.225543 2.878803 4.217806 4.202850 2.853055 26 C 1.541233 2.634439 3.027633 2.969013 2.602225 27 H 2.175749 3.562664 3.901527 3.448137 2.871803 28 H 2.179101 2.998754 3.644654 3.927868 3.544088 29 H 2.213935 2.843073 2.672068 2.670546 2.900292 6 7 8 9 10 6 C 0.000000 7 C 1.560452 0.000000 8 H 2.212899 1.095066 0.000000 9 H 2.226804 1.096415 1.756229 0.000000 10 H 1.094876 2.212756 2.369605 2.962759 0.000000 11 H 1.095857 2.224836 2.965956 2.404943 1.758738 12 H 2.230751 3.414814 4.050808 4.204395 2.505307 13 H 3.458458 3.923865 4.892574 4.321450 4.329017 14 H 2.665736 3.301763 4.365453 3.383547 3.646098 15 O 4.282064 3.735898 4.575506 3.878535 5.254192 16 H 4.791238 4.388316 5.316686 4.378879 5.822531 17 H 3.181845 2.544905 3.532573 2.211772 4.244653 18 C 3.848662 2.585719 2.733256 2.983282 4.453109 19 H 4.620311 3.535699 3.775233 3.941915 5.264525 20 H 4.111785 2.858394 2.576015 3.409778 4.463681 21 H 4.285655 2.837753 2.989537 2.824451 4.960837 22 C 2.944689 2.948932 2.825691 4.037496 2.824162 23 H 3.871470 3.505037 3.204260 4.526304 3.795807 24 H 3.485515 3.866713 3.796802 4.960203 3.193107 25 H 2.605389 2.613351 2.207088 3.670797 2.197114 26 C 3.860993 3.867565 4.329199 4.721937 4.325057 27 H 4.246077 4.583598 5.007319 5.503645 4.538177 28 H 4.607805 4.327662 4.591757 5.181901 4.993403 29 H 4.235894 4.201038 4.852486 4.869326 4.902391 11 12 13 14 15 11 H 0.000000 12 H 2.709750 0.000000 13 H 3.647412 2.516565 0.000000 14 H 2.354582 2.696606 1.767826 0.000000 15 O 4.659481 4.354422 2.516041 3.233552 0.000000 16 H 4.977875 4.770047 2.559150 3.191558 0.969457 17 H 3.234488 4.163518 2.964075 2.390790 2.060419 18 C 4.625172 4.746947 4.383670 4.640270 2.844080 19 H 5.396398 5.100199 4.379463 4.998503 2.544523 20 H 5.007668 5.074889 5.174056 5.413405 3.887618 21 H 4.882932 5.496696 4.933014 4.923758 3.112448 22 C 4.031871 2.949012 4.301085 4.706722 4.595382 23 H 4.964470 3.969495 4.978236 5.529441 4.801089 24 H 4.502956 2.848508 4.549215 5.104849 5.271376 25 H 3.663870 3.244790 4.857457 4.878523 5.165573 26 C 4.707465 2.938257 2.801704 4.052896 3.049981 27 H 5.063417 2.782520 3.118702 4.448526 3.986698 28 H 5.536477 3.941412 3.801023 5.022558 3.443945 29 H 4.907750 3.299250 2.228477 3.727361 2.319755 16 17 18 19 20 16 H 0.000000 17 H 2.269934 0.000000 18 C 3.755671 2.994713 0.000000 19 H 3.465260 3.416861 1.093744 0.000000 20 H 4.821444 3.952797 1.096738 1.778611 0.000000 21 H 3.876317 2.865413 1.097716 1.765865 1.768987 22 C 5.442594 4.675411 3.255367 3.683747 2.957879 23 H 5.724218 5.118339 3.036414 3.323658 2.485222 24 H 6.056447 5.486362 4.280883 4.577524 4.004123 25 H 5.988144 4.813305 3.544898 4.227993 3.124431 26 C 3.785932 4.115439 3.268202 3.023566 3.618377 27 H 4.604573 4.985695 4.310269 4.098619 4.544984 28 H 4.271453 4.680780 3.107749 2.651826 3.272492 29 H 2.908704 3.755141 3.467603 3.049994 4.088049 21 22 23 24 25 21 H 0.000000 22 C 4.226373 0.000000 23 H 4.046729 1.096712 0.000000 24 H 5.284206 1.097447 1.764353 0.000000 25 H 4.339914 1.092648 1.765252 1.764829 0.000000 26 C 4.271187 2.470067 2.701361 2.678201 3.466315 27 H 5.330897 2.726955 3.085296 2.470904 3.740036 28 H 4.158695 2.650219 2.413341 2.935860 3.689889 29 H 4.317380 3.456272 3.694374 3.722163 4.370035 26 27 28 29 26 C 0.000000 27 H 1.098023 0.000000 28 H 1.097147 1.765910 0.000000 29 H 1.089566 1.779051 1.758108 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660602 -0.565880 -0.505546 2 6 0 -0.196161 -0.204174 0.770287 3 6 0 -1.361443 0.642419 0.180176 4 6 0 -0.698650 1.373476 -1.030840 5 6 0 0.778214 0.923523 -0.955261 6 6 0 1.391256 1.612730 0.286292 7 6 0 0.722693 0.842772 1.467477 8 1 0 1.466247 0.342305 2.096628 9 1 0 0.146075 1.500080 2.128977 10 1 0 2.481694 1.516278 0.306187 11 1 0 1.167844 2.685444 0.302875 12 1 0 1.338183 1.091906 -1.882159 13 1 0 -1.176770 1.046533 -1.959948 14 1 0 -0.798120 2.464086 -0.973856 15 8 0 -2.461153 -0.195484 -0.188447 16 1 0 -3.172407 0.384346 -0.501116 17 1 0 -1.712625 1.358518 0.938545 18 6 0 -0.646597 -1.340457 1.678426 19 1 0 -1.316903 -2.028422 1.155291 20 1 0 0.213552 -1.908195 2.053460 21 1 0 -1.189921 -0.952577 2.549821 22 6 0 2.017401 -1.225095 -0.188984 23 1 0 1.868218 -2.228791 0.227090 24 1 0 2.600482 -1.342501 -1.111276 25 1 0 2.634262 -0.665265 0.518090 26 6 0 -0.041247 -1.478442 -1.530258 27 1 0 0.538385 -1.509279 -2.462315 28 1 0 -0.094767 -2.505889 -1.149180 29 1 0 -1.060622 -1.169928 -1.760146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3900177 1.1563554 1.0830580 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.2005111595 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.37D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556354/Gau-19245.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000405 0.000580 -0.000928 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.114554036 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0097 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 -0.000101126 0.000242510 0.000032358 2 6 0.000120527 -0.000170829 -0.000407319 3 6 0.000198877 0.000213786 0.000139334 4 6 0.000139069 -0.000039762 0.000181991 5 6 0.000110829 -0.000049169 -0.000222438 6 6 -0.000188493 -0.000221868 0.000017320 7 6 -0.000031656 -0.000001935 0.000193546 8 1 0.000119157 0.000035454 -0.000024969 9 1 -0.000059609 -0.000040027 -0.000127194 10 1 0.000123158 0.000028254 0.000178978 11 1 -0.000062703 0.000050416 -0.000022961 12 1 -0.000103178 0.000062087 0.000255826 13 1 0.000018073 -0.000068904 0.000025962 14 1 -0.000017645 0.000162199 -0.000023720 15 8 -0.000410722 -0.000177047 0.000137372 16 1 0.000247263 -0.000044769 -0.000162204 17 1 -0.000034150 -0.000019847 -0.000093200 18 6 -0.000019651 0.000114276 0.000172531 19 1 -0.000079180 -0.000162159 0.000030938 20 1 0.000073873 -0.000033699 0.000009671 21 1 0.000071636 0.000026099 -0.000213187 22 6 -0.000018257 0.000091699 -0.000138774 23 1 0.000007472 -0.000117442 -0.000060388 24 1 -0.000019756 -0.000002384 0.000132361 25 1 -0.000018801 0.000105312 -0.000047685 26 6 -0.000178472 0.000024287 0.000041487 27 1 0.000020086 0.000070324 0.000072690 28 1 0.000154218 -0.000105208 0.000016368 29 1 -0.000060839 0.000028346 -0.000094695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410722 RMS 0.000129331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279676 RMS 0.000068953 Search for a local minimum. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.15D-05 DEPred=-9.95D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 1.1837D+00 1.4918D-01 Trust test= 1.15D+00 RLast= 4.97D-02 DXMaxT set to 7.04D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00159 0.00233 0.00346 0.00415 0.00535 Eigenvalues --- 0.00808 0.02211 0.02612 0.02922 0.03332 Eigenvalues --- 0.03575 0.03743 0.04251 0.04394 0.04620 Eigenvalues --- 0.05027 0.05071 0.05098 0.05179 0.05334 Eigenvalues --- 0.05408 0.05469 0.05578 0.05592 0.05631 Eigenvalues --- 0.05974 0.06030 0.06378 0.06729 0.06767 Eigenvalues --- 0.06908 0.07208 0.07886 0.08377 0.09113 Eigenvalues --- 0.09978 0.10546 0.11263 0.12367 0.14614 Eigenvalues --- 0.15344 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16036 0.16088 0.16340 0.16507 Eigenvalues --- 0.17849 0.22944 0.23885 0.25412 0.25725 Eigenvalues --- 0.25978 0.27911 0.28012 0.28219 0.28998 Eigenvalues --- 0.29174 0.30445 0.31800 0.32045 0.32056 Eigenvalues --- 0.32068 0.32103 0.32140 0.32171 0.32209 Eigenvalues --- 0.32214 0.32234 0.32249 0.32278 0.32316 Eigenvalues --- 0.32448 0.32729 0.33449 0.36543 0.46207 Eigenvalues --- 0.59451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.63136953D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83951 -0.46086 -0.29414 -0.07833 -0.08833 RFO-DIIS coefs: 0.08214 Iteration 1 RMS(Cart)= 0.00413369 RMS(Int)= 0.00006202 Iteration 2 RMS(Cart)= 0.00006350 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98351 -0.00009 -0.00117 0.00113 -0.00004 2.98347 R2 2.94846 0.00017 -0.00121 0.00115 -0.00006 2.94840 R3 2.91268 0.00008 -0.00092 0.00070 -0.00022 2.91246 R4 2.91251 -0.00002 -0.00027 0.00045 0.00018 2.91268 R5 2.94144 0.00003 -0.00134 0.00131 -0.00003 2.94142 R6 2.94365 0.00002 -0.00072 0.00035 -0.00037 2.94328 R7 2.87757 -0.00006 0.00117 -0.00119 -0.00002 2.87755 R8 2.95203 -0.00014 0.00012 -0.00064 -0.00051 2.95152 R9 2.70391 -0.00027 0.00061 -0.00051 0.00010 2.70401 R10 2.07977 -0.00008 0.00111 -0.00095 0.00016 2.07993 R11 2.92102 0.00014 -0.00088 0.00094 0.00006 2.92107 R12 2.06900 -0.00004 0.00040 -0.00036 0.00004 2.06903 R13 2.07231 -0.00014 0.00080 -0.00098 -0.00019 2.07212 R14 2.92284 0.00019 -0.00071 0.00100 0.00029 2.92313 R15 2.07100 -0.00028 0.00156 -0.00177 -0.00021 2.07079 R16 2.94883 -0.00011 0.00078 -0.00083 -0.00005 2.94878 R17 2.06902 -0.00020 0.00098 -0.00118 -0.00020 2.06882 R18 2.07087 -0.00008 0.00046 -0.00057 -0.00011 2.07076 R19 2.06938 -0.00012 0.00055 -0.00069 -0.00014 2.06924 R20 2.07192 -0.00012 0.00055 -0.00073 -0.00018 2.07175 R21 1.83201 0.00019 -0.00137 0.00138 0.00001 1.83202 R22 2.06688 -0.00018 0.00079 -0.00103 -0.00024 2.06664 R23 2.07253 -0.00007 0.00029 -0.00042 -0.00013 2.07241 R24 2.07438 -0.00021 0.00064 -0.00093 -0.00029 2.07409 R25 2.07249 -0.00011 0.00045 -0.00062 -0.00017 2.07232 R26 2.07387 -0.00013 0.00043 -0.00062 -0.00019 2.07368 R27 2.06481 -0.00009 0.00063 -0.00068 -0.00006 2.06475 R28 2.07496 -0.00008 0.00052 -0.00059 -0.00007 2.07489 R29 2.07331 -0.00018 0.00053 -0.00079 -0.00026 2.07304 R30 2.05898 -0.00008 0.00085 -0.00094 -0.00009 2.05889 A1 1.62595 -0.00011 0.00158 -0.00182 -0.00024 1.62571 A2 1.99294 0.00009 0.00069 -0.00016 0.00052 1.99346 A3 2.01065 0.00002 -0.00067 0.00030 -0.00037 2.01028 A4 1.98353 0.00004 -0.00013 0.00039 0.00027 1.98380 A5 1.99095 0.00009 -0.00105 0.00118 0.00013 1.99108 A6 1.85895 -0.00011 -0.00029 0.00003 -0.00026 1.85869 A7 1.79723 0.00005 -0.00083 0.00114 0.00031 1.79754 A8 1.76762 0.00009 -0.00096 0.00072 -0.00024 1.76738 A9 2.06179 -0.00005 0.00001 -0.00019 -0.00018 2.06161 A10 1.81907 0.00001 0.00064 -0.00033 0.00031 1.81938 A11 1.99380 -0.00002 0.00018 -0.00039 -0.00021 1.99359 A12 1.99226 -0.00005 0.00082 -0.00074 0.00008 1.99234 A13 1.80370 0.00003 0.00063 -0.00035 0.00027 1.80396 A14 1.93322 -0.00006 -0.00025 -0.00008 -0.00033 1.93289 A15 1.90873 0.00003 -0.00064 0.00067 0.00003 1.90876 A16 1.98278 0.00003 0.00105 -0.00047 0.00058 1.98336 A17 1.94451 -0.00007 -0.00043 -0.00009 -0.00051 1.94399 A18 1.88947 0.00004 -0.00038 0.00034 -0.00005 1.88942 A19 1.80416 -0.00005 -0.00007 -0.00031 -0.00039 1.80377 A20 1.91010 0.00004 0.00193 -0.00096 0.00097 1.91107 A21 1.96779 -0.00002 0.00165 -0.00144 0.00021 1.96801 A22 1.95175 0.00001 -0.00163 0.00087 -0.00075 1.95099 A23 1.95371 0.00007 -0.00082 0.00121 0.00039 1.95410 A24 1.87702 -0.00004 -0.00095 0.00054 -0.00041 1.87662 A25 1.79256 0.00000 -0.00193 0.00146 -0.00047 1.79208 A26 1.79658 0.00002 0.00021 0.00039 0.00060 1.79718 A27 2.01414 -0.00001 0.00132 -0.00102 0.00029 2.01443 A28 1.86318 0.00001 0.00033 -0.00029 0.00004 1.86322 A29 1.98462 -0.00001 0.00014 -0.00024 -0.00010 1.98452 A30 1.99097 -0.00001 -0.00024 -0.00008 -0.00032 1.99065 A31 1.79049 -0.00006 0.00051 -0.00041 0.00009 1.79058 A32 1.94989 0.00006 -0.00050 0.00103 0.00054 1.95043 A33 1.94715 0.00003 -0.00048 0.00037 -0.00011 1.94703 A34 1.94925 0.00001 0.00140 -0.00116 0.00025 1.94950 A35 1.96514 0.00000 0.00018 -0.00032 -0.00014 1.96500 A36 1.86398 -0.00003 -0.00104 0.00047 -0.00057 1.86341 A37 1.81890 0.00003 -0.00013 -0.00013 -0.00026 1.81864 A38 1.92891 -0.00003 0.00021 -0.00045 -0.00024 1.92867 A39 1.94201 0.00004 -0.00001 0.00055 0.00054 1.94255 A40 1.94925 0.00001 0.00022 -0.00037 -0.00015 1.94910 A41 1.96731 -0.00005 0.00093 -0.00070 0.00023 1.96754 A42 1.85923 0.00001 -0.00116 0.00106 -0.00011 1.85912 A43 1.87205 -0.00005 0.00080 -0.00120 -0.00040 1.87165 A44 1.94486 0.00003 0.00006 -0.00017 -0.00011 1.94475 A45 1.93716 -0.00004 0.00013 -0.00012 0.00000 1.93717 A46 1.93495 -0.00006 0.00139 -0.00115 0.00024 1.93520 A47 1.89505 0.00001 -0.00135 0.00114 -0.00021 1.89483 A48 1.87403 0.00000 0.00044 -0.00020 0.00024 1.87427 A49 1.87512 0.00006 -0.00074 0.00057 -0.00017 1.87495 A50 1.92794 0.00009 0.00018 0.00027 0.00045 1.92839 A51 1.91862 -0.00002 0.00017 -0.00027 -0.00010 1.91852 A52 1.99406 0.00007 0.00102 -0.00060 0.00041 1.99448 A53 1.86836 -0.00004 0.00038 -0.00054 -0.00016 1.86820 A54 1.87569 -0.00009 -0.00045 0.00032 -0.00012 1.87557 A55 1.87412 -0.00003 -0.00137 0.00084 -0.00054 1.87359 A56 1.91836 0.00007 0.00003 0.00030 0.00033 1.91869 A57 1.92385 0.00001 0.00118 -0.00097 0.00021 1.92406 A58 1.98086 0.00008 0.00002 -0.00009 -0.00006 1.98080 A59 1.86951 -0.00003 0.00041 -0.00044 -0.00003 1.86947 A60 1.89941 -0.00008 -0.00182 0.00155 -0.00027 1.89914 A61 1.86796 -0.00007 0.00017 -0.00036 -0.00019 1.86777 D1 0.92650 0.00004 -0.00052 -0.00024 -0.00076 0.92574 D2 -0.95221 -0.00001 -0.00068 -0.00042 -0.00111 -0.95331 D3 -3.14130 0.00002 -0.00098 0.00008 -0.00090 3.14098 D4 2.98114 0.00005 0.00040 -0.00082 -0.00043 2.98071 D5 1.10243 0.00000 0.00024 -0.00101 -0.00077 1.10166 D6 -1.08666 0.00003 -0.00006 -0.00051 -0.00057 -1.08723 D7 -1.14208 -0.00001 0.00001 -0.00066 -0.00066 -1.14274 D8 -3.02079 -0.00006 -0.00015 -0.00085 -0.00100 -3.02179 D9 1.07330 -0.00003 -0.00045 -0.00035 -0.00080 1.07250 D10 -0.96105 -0.00002 -0.00158 0.00044 -0.00113 -0.96218 D11 0.97262 -0.00000 -0.00179 0.00074 -0.00105 0.97157 D12 -3.13032 -0.00001 -0.00113 0.00030 -0.00084 -3.13116 D13 -3.02355 -0.00009 -0.00315 0.00147 -0.00167 -3.02522 D14 -1.08989 -0.00006 -0.00336 0.00177 -0.00159 -1.09148 D15 1.09036 -0.00007 -0.00270 0.00133 -0.00138 1.08898 D16 1.12385 -0.00004 -0.00182 0.00017 -0.00165 1.12220 D17 3.05751 -0.00001 -0.00203 0.00047 -0.00156 3.05595 D18 -1.04543 -0.00002 -0.00137 0.00002 -0.00135 -1.04678 D19 1.19463 0.00003 -0.00999 0.00577 -0.00422 1.19042 D20 -3.03054 0.00003 -0.00931 0.00511 -0.00420 -3.03475 D21 -0.92246 0.00002 -0.01027 0.00557 -0.00469 -0.92715 D22 3.03119 -0.00002 -0.00771 0.00365 -0.00406 3.02713 D23 -1.19398 -0.00002 -0.00703 0.00298 -0.00405 -1.19803 D24 0.91410 -0.00003 -0.00799 0.00345 -0.00453 0.90957 D25 -1.04489 0.00003 -0.00937 0.00547 -0.00390 -1.04878 D26 1.01312 0.00003 -0.00869 0.00480 -0.00389 1.00924 D27 3.12121 0.00002 -0.00964 0.00527 -0.00437 3.11684 D28 2.94201 -0.00003 -0.00490 0.00032 -0.00458 2.93743 D29 -1.28440 -0.00001 -0.00366 -0.00062 -0.00429 -1.28869 D30 0.81052 -0.00003 -0.00257 -0.00185 -0.00442 0.80609 D31 1.09056 0.00004 -0.00583 0.00170 -0.00413 1.08643 D32 -3.13585 0.00005 -0.00460 0.00075 -0.00384 -3.13969 D33 -1.04093 0.00003 -0.00351 -0.00047 -0.00398 -1.04490 D34 -1.11208 0.00001 -0.00472 0.00035 -0.00437 -1.11645 D35 0.94469 0.00003 -0.00349 -0.00059 -0.00408 0.94061 D36 3.03962 0.00001 -0.00240 -0.00182 -0.00422 3.03540 D37 -0.56402 -0.00008 0.00312 -0.00085 0.00227 -0.56175 D38 1.56545 -0.00006 0.00461 -0.00166 0.00295 1.56841 D39 -2.63667 -0.00003 0.00358 -0.00087 0.00271 -2.63397 D40 1.27542 0.00003 0.00202 0.00019 0.00221 1.27763 D41 -2.87828 0.00005 0.00351 -0.00062 0.00289 -2.87540 D42 -0.79722 0.00009 0.00247 0.00017 0.00264 -0.79458 D43 -2.82197 -0.00004 0.00364 -0.00123 0.00240 -2.81957 D44 -0.69250 -0.00002 0.00513 -0.00204 0.00308 -0.68941 D45 1.38856 0.00001 0.00409 -0.00125 0.00284 1.39140 D46 0.61007 0.00006 0.00243 0.00041 0.00284 0.61291 D47 -1.48638 0.00005 0.00214 0.00116 0.00330 -1.48309 D48 2.73491 0.00003 0.00346 -0.00021 0.00325 2.73816 D49 -1.25152 -0.00003 0.00344 -0.00095 0.00250 -1.24903 D50 2.93521 -0.00004 0.00315 -0.00020 0.00295 2.93817 D51 0.87332 -0.00006 0.00447 -0.00157 0.00290 0.87622 D52 2.84489 0.00003 0.00224 0.00025 0.00249 2.84738 D53 0.74844 0.00002 0.00195 0.00100 0.00294 0.75139 D54 -1.31345 0.00000 0.00327 -0.00037 0.00290 -1.31055 D55 -1.10276 0.00002 -0.00311 0.00188 -0.00123 -1.10399 D56 1.01162 0.00003 -0.00470 0.00313 -0.00157 1.01005 D57 3.09419 0.00003 -0.00464 0.00301 -0.00163 3.09256 D58 1.01475 0.00003 -0.00412 0.00299 -0.00114 1.01361 D59 3.12913 0.00004 -0.00571 0.00424 -0.00148 3.12766 D60 -1.07149 0.00005 -0.00565 0.00412 -0.00153 -1.07302 D61 3.10586 -0.00002 -0.00249 0.00167 -0.00082 3.10504 D62 -1.06294 -0.00001 -0.00408 0.00292 -0.00116 -1.06410 D63 1.01962 -0.00000 -0.00401 0.00280 -0.00121 1.01841 D64 -0.04860 -0.00000 -0.00351 0.00057 -0.00294 -0.05154 D65 2.03332 -0.00001 -0.00452 0.00096 -0.00357 2.02975 D66 -2.16166 -0.00004 -0.00334 0.00006 -0.00328 -2.16494 D67 -2.14451 0.00004 -0.00416 0.00114 -0.00302 -2.14753 D68 -0.06259 0.00004 -0.00517 0.00153 -0.00365 -0.06623 D69 2.02562 0.00000 -0.00399 0.00063 -0.00336 2.02226 D70 1.99908 0.00001 -0.00410 0.00111 -0.00299 1.99608 D71 -2.20218 0.00001 -0.00512 0.00150 -0.00362 -2.20580 D72 -0.11398 -0.00003 -0.00394 0.00061 -0.00333 -0.11731 D73 3.08738 0.00014 0.02385 0.00798 0.03183 3.11921 D74 -1.17490 0.00015 0.02514 0.00718 0.03232 -1.14258 D75 0.99475 0.00011 0.02503 0.00699 0.03202 1.02678 D76 0.65437 0.00002 0.00260 0.00004 0.00263 0.65701 D77 -1.22902 -0.00000 0.00301 -0.00086 0.00215 -1.22687 D78 2.84302 0.00000 0.00297 -0.00036 0.00261 2.84563 D79 -1.39862 0.00001 0.00115 0.00093 0.00207 -1.39654 D80 3.00118 -0.00002 0.00155 0.00003 0.00159 3.00276 D81 0.79004 -0.00001 0.00151 0.00054 0.00205 0.79208 D82 2.77693 0.00001 0.00410 -0.00124 0.00285 2.77979 D83 0.89354 -0.00002 0.00450 -0.00213 0.00237 0.89591 D84 -1.31760 -0.00001 0.00446 -0.00163 0.00283 -1.31477 D85 -0.62699 -0.00002 0.00408 -0.00144 0.00264 -0.62434 D86 1.46334 -0.00002 0.00579 -0.00255 0.00325 1.46658 D87 -2.73475 0.00000 0.00381 -0.00100 0.00281 -2.73194 D88 1.25356 -0.00000 0.00215 0.00022 0.00237 1.25593 D89 -2.93930 -0.00001 0.00386 -0.00089 0.00297 -2.93633 D90 -0.85420 0.00002 0.00188 0.00066 0.00253 -0.85167 D91 -2.82228 -0.00001 0.00242 -0.00038 0.00204 -2.82024 D92 -0.73196 -0.00001 0.00414 -0.00149 0.00265 -0.72931 D93 1.35314 0.00001 0.00215 0.00005 0.00221 1.35535 D94 0.00241 0.00002 -0.00393 0.00062 -0.00332 -0.00091 D95 2.08511 0.00000 -0.00365 -0.00019 -0.00384 2.08127 D96 -2.10560 -0.00002 -0.00434 0.00041 -0.00393 -2.10953 D97 -2.08836 -0.00002 -0.00432 0.00020 -0.00412 -2.09248 D98 -0.00566 -0.00004 -0.00404 -0.00061 -0.00464 -0.01030 D99 2.08682 -0.00006 -0.00474 -0.00000 -0.00473 2.08208 D100 2.09774 0.00002 -0.00411 0.00064 -0.00347 2.09427 D101 -2.10274 -0.00000 -0.00383 -0.00016 -0.00399 -2.10673 D102 -0.01027 -0.00002 -0.00452 0.00044 -0.00408 -0.01435 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.041566 0.001800 NO RMS Displacement 0.004131 0.001200 NO Predicted change in Energy=-7.780299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006789 -0.011637 -0.009637 2 6 0 -0.018573 0.012950 1.568752 3 6 0 1.492297 0.015960 1.942987 4 6 0 2.150304 -0.812676 0.794142 5 6 0 0.942386 -1.259172 -0.060823 6 6 0 0.169028 -2.307604 0.773125 7 6 0 -0.489555 -1.436902 1.888058 8 1 0 -1.582293 -1.500521 1.858290 9 1 0 -0.186974 -1.740792 2.897025 10 1 0 -0.581516 -2.830786 0.171886 11 1 0 0.839464 -3.073765 1.178448 12 1 0 1.216000 -1.601001 -1.065365 13 1 0 2.834632 -0.172677 0.227687 14 1 0 2.728466 -1.667365 1.165070 15 8 0 1.987560 1.354838 2.040949 16 1 0 2.921481 1.297832 2.294717 17 1 0 1.627414 -0.473940 2.919294 18 6 0 -0.834797 1.098914 2.256633 19 1 0 -0.444140 2.095273 2.031573 20 1 0 -1.885510 1.057287 1.945255 21 1 0 -0.809934 0.975445 3.346946 22 6 0 -1.370722 -0.244376 -0.660494 23 1 0 -2.024849 0.619912 -0.494039 24 1 0 -1.257078 -0.357300 -1.746081 25 1 0 -1.896877 -1.129140 -0.294207 26 6 0 0.598619 1.246067 -0.675674 27 1 0 0.768035 1.059180 -1.744293 28 1 0 -0.107517 2.082366 -0.602206 29 1 0 1.533307 1.577423 -0.224443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578784 0.000000 3 C 2.453616 1.556531 0.000000 4 C 2.425361 2.446570 1.561875 0.000000 5 C 1.560226 2.279749 2.437954 1.545765 0.000000 6 C 2.431153 2.460323 2.918658 2.482077 1.546856 7 C 2.424662 1.557514 2.457958 2.924921 2.424908 8 H 2.868991 2.195369 3.429284 3.941805 3.180448 9 H 3.387655 2.206418 2.610807 3.278167 3.202542 10 H 2.885594 3.217914 3.942265 3.452942 2.201454 11 H 3.388439 3.227441 3.249170 2.641688 2.199803 12 H 2.258944 3.326797 3.426526 2.225342 1.095817 13 H 2.842350 3.158115 2.186253 1.094886 2.200979 14 H 3.395423 3.245404 2.228644 1.096519 2.204432 15 O 3.161584 2.459310 1.430901 2.505819 3.513245 16 H 3.939567 3.289661 1.951789 2.701978 4.000458 17 H 3.379169 2.184101 1.100652 2.214594 3.157048 18 C 2.660371 1.522734 2.585832 3.834564 3.753606 19 H 2.967987 2.175174 2.842741 4.088831 4.189616 20 H 2.923182 2.172060 3.534677 4.594519 4.169811 21 H 3.592773 2.171319 2.862164 4.298510 4.435880 22 C 1.541207 2.619935 3.878500 3.851825 2.596129 23 H 2.181983 2.940858 4.321361 4.598218 3.538801 24 H 2.175335 3.557962 4.616016 4.274383 2.913951 25 H 2.225699 2.881494 4.219335 4.202894 2.851804 26 C 1.541326 2.634189 3.028070 2.967575 2.602391 27 H 2.176046 3.562249 3.899859 3.443568 2.870406 28 H 2.179232 3.000576 3.647938 3.927953 3.544189 29 H 2.213936 2.841031 2.671629 2.670351 2.902109 6 7 8 9 10 6 C 0.000000 7 C 1.560426 0.000000 8 H 2.212712 1.094994 0.000000 9 H 2.226873 1.096320 1.756023 0.000000 10 H 1.094770 2.212830 2.369625 2.961440 0.000000 11 H 1.095798 2.224670 2.966849 2.404973 1.758234 12 H 2.230579 3.414462 4.048246 4.205759 2.504839 13 H 3.458448 3.924961 4.891959 4.326020 4.328825 14 H 2.667256 3.306280 4.369330 3.391880 3.646360 15 O 4.281112 3.735410 4.574964 3.878710 5.254807 16 H 4.784393 4.390821 5.320266 4.388451 5.815745 17 H 3.177303 2.544071 3.532961 2.213010 4.240559 18 C 3.848744 2.585615 2.733951 2.982232 4.455655 19 H 4.620064 3.535381 3.775600 3.940880 5.267197 20 H 4.113089 2.858835 2.577185 3.408832 4.467924 21 H 4.285013 2.837325 2.990492 2.822845 4.961912 22 C 2.946694 2.948507 2.822577 4.036888 2.829350 23 H 3.871582 3.501713 3.197740 4.522170 3.799208 24 H 3.490539 3.868023 3.795288 4.961613 3.202049 25 H 2.606902 2.614872 2.206838 3.671764 2.200685 26 C 3.861625 3.867191 4.326788 4.722569 4.328025 27 H 4.246345 4.583223 5.005469 5.503973 4.541461 28 H 4.608672 4.328119 4.589781 5.183384 4.996294 29 H 4.236725 4.200094 4.849586 4.869649 4.905289 11 12 13 14 15 11 H 0.000000 12 H 2.710260 0.000000 13 H 3.647047 2.516359 0.000000 14 H 2.355095 2.695700 1.767499 0.000000 15 O 4.655594 4.356773 2.517688 3.232618 0.000000 16 H 4.969076 4.754161 2.538219 3.178955 0.969462 17 H 3.226530 4.161374 2.965280 2.390373 2.060492 18 C 4.623514 4.746681 4.381583 4.641191 2.842132 19 H 5.393924 5.099954 4.375837 4.997370 2.541948 20 H 5.007900 5.074415 5.171323 5.414905 3.885661 21 H 4.880471 5.496451 4.932629 4.925983 3.110554 22 C 4.033866 2.948810 4.298722 4.707540 4.597101 23 H 4.964347 3.970134 4.976307 5.529763 4.802677 24 H 4.508607 2.850663 4.546640 5.106431 5.272636 25 H 3.665766 3.241502 4.855344 4.879854 5.168361 26 C 4.707092 2.939186 2.797972 4.051256 3.053036 27 H 5.062485 2.781759 3.110788 4.443167 3.987821 28 H 5.536532 3.941245 3.798708 5.022604 3.450350 29 H 4.907451 3.303061 2.227267 3.726634 2.321183 16 17 18 19 20 16 H 0.000000 17 H 2.281202 0.000000 18 C 3.761734 2.995909 0.000000 19 H 3.468799 3.417637 1.093616 0.000000 20 H 4.825676 3.953990 1.096671 1.778317 0.000000 21 H 3.890319 2.867799 1.097563 1.765794 1.768700 22 C 5.434583 4.675083 3.255960 3.685070 2.957915 23 H 5.718646 5.117262 3.035105 3.324762 2.482109 24 H 6.043829 5.486312 4.280258 4.576752 4.002742 25 H 5.984087 4.814198 3.549511 4.232793 3.129821 26 C 3.771153 4.115900 3.267225 3.022860 3.616048 27 H 4.583437 4.983777 4.310228 4.098783 4.544675 28 H 4.264094 4.684619 3.109514 2.655235 3.271330 29 H 2.889873 3.755001 3.463038 3.044351 4.082455 21 22 23 24 25 21 H 0.000000 22 C 4.226349 0.000000 23 H 4.044204 1.096623 0.000000 24 H 5.283472 1.097345 1.764093 0.000000 25 H 4.343814 1.092617 1.765076 1.764374 0.000000 26 C 4.270683 2.469808 2.703265 2.675849 3.466212 27 H 5.330827 2.729132 3.091326 2.471337 3.740755 28 H 4.161066 2.648172 2.413842 2.929490 3.689233 29 H 4.313697 3.455789 3.694588 3.720859 4.369956 26 27 28 29 26 C 0.000000 27 H 1.097987 0.000000 28 H 1.097006 1.765748 0.000000 29 H 1.089518 1.778809 1.757833 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661266 -0.565222 -0.505768 2 6 0 -0.195557 -0.204535 0.770287 3 6 0 -1.361281 0.642114 0.181166 4 6 0 -0.700427 1.371751 -1.031416 5 6 0 0.777227 0.924450 -0.954920 6 6 0 1.388430 1.614973 0.287003 7 6 0 0.723386 0.841707 1.467978 8 1 0 1.468945 0.340410 2.093962 9 1 0 0.147962 1.496753 2.132599 10 1 0 2.479186 1.523347 0.306451 11 1 0 1.160895 2.686744 0.304544 12 1 0 1.337402 1.094153 -1.881321 13 1 0 -1.177178 1.042087 -1.960289 14 1 0 -0.802135 2.462190 -0.977079 15 8 0 -2.462142 -0.195868 -0.184033 16 1 0 -3.162719 0.381884 -0.523518 17 1 0 -1.710684 1.359477 0.939283 18 6 0 -0.645670 -1.341684 1.677485 19 1 0 -1.316695 -2.028569 1.154121 20 1 0 0.214490 -1.910447 2.050744 21 1 0 -1.187614 -0.954869 2.550019 22 6 0 2.018583 -1.223684 -0.190431 23 1 0 1.870696 -2.226019 0.229135 24 1 0 2.599293 -1.344023 -1.113718 25 1 0 2.637753 -0.661879 0.513001 26 6 0 -0.040523 -1.478185 -1.530306 27 1 0 0.535977 -1.505065 -2.464384 28 1 0 -0.089400 -2.506529 -1.151433 29 1 0 -1.061654 -1.172810 -1.756327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3899584 1.1563906 1.0830731 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.2159243140 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.37D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556354/Gau-19245.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000137 -0.000170 -0.000392 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.114562705 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0097 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 -0.000046458 0.000308991 0.000054378 2 6 -0.000000917 -0.000165203 -0.000337691 3 6 0.000241235 0.000303383 0.000207366 4 6 0.000077876 -0.000097624 0.000082880 5 6 0.000182365 -0.000074309 -0.000229563 6 6 -0.000209002 -0.000145537 0.000042828 7 6 -0.000014890 -0.000010823 0.000186883 8 1 0.000074355 0.000034766 -0.000027490 9 1 0.000000424 -0.000029952 -0.000080371 10 1 0.000042118 0.000060706 0.000099574 11 1 -0.000007915 0.000043348 -0.000005812 12 1 -0.000079237 0.000065447 0.000180620 13 1 0.000032170 -0.000025087 0.000014918 14 1 -0.000029864 0.000105492 0.000023398 15 8 -0.000428905 -0.000290771 -0.000027610 16 1 0.000273451 -0.000024995 -0.000025123 17 1 -0.000016432 -0.000001736 -0.000083527 18 6 -0.000068909 0.000078362 0.000117672 19 1 -0.000045697 -0.000082637 0.000028481 20 1 0.000027089 -0.000050329 -0.000010952 21 1 0.000105037 0.000019006 -0.000128832 22 6 -0.000055048 -0.000019464 -0.000154359 23 1 0.000002334 -0.000054104 -0.000034269 24 1 0.000007893 0.000003987 0.000062529 25 1 0.000000441 0.000059072 0.000013058 26 6 -0.000083033 -0.000033204 0.000015156 27 1 -0.000007583 0.000047414 0.000039416 28 1 0.000080514 -0.000061387 0.000039156 29 1 -0.000053411 0.000037189 -0.000062714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428905 RMS 0.000118919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353674 RMS 0.000055682 Search for a local minimum. Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.67D-06 DEPred=-7.78D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-02 DXNew= 1.1837D+00 1.8857D-01 Trust test= 1.11D+00 RLast= 6.29D-02 DXMaxT set to 7.04D-01 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00181 0.00234 0.00326 0.00387 0.00480 Eigenvalues --- 0.00796 0.02206 0.02612 0.02925 0.03313 Eigenvalues --- 0.03576 0.03748 0.04279 0.04400 0.04613 Eigenvalues --- 0.05044 0.05069 0.05108 0.05186 0.05313 Eigenvalues --- 0.05407 0.05481 0.05577 0.05588 0.05627 Eigenvalues --- 0.05977 0.06052 0.06363 0.06733 0.06765 Eigenvalues --- 0.06909 0.07205 0.07897 0.08414 0.09097 Eigenvalues --- 0.09867 0.10584 0.11209 0.12264 0.14606 Eigenvalues --- 0.15281 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16026 0.16170 0.16303 0.16511 Eigenvalues --- 0.17858 0.22944 0.23647 0.25463 0.25709 Eigenvalues --- 0.26018 0.27922 0.28060 0.28206 0.29010 Eigenvalues --- 0.29154 0.30440 0.31782 0.32043 0.32056 Eigenvalues --- 0.32063 0.32100 0.32141 0.32172 0.32208 Eigenvalues --- 0.32213 0.32234 0.32250 0.32277 0.32329 Eigenvalues --- 0.32538 0.32717 0.33437 0.34389 0.45952 Eigenvalues --- 0.59530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-6.50341081D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65995 -0.18048 -0.68449 -0.35598 0.27487 RFO-DIIS coefs: 0.26458 0.02155 Iteration 1 RMS(Cart)= 0.00359928 RMS(Int)= 0.00001988 Iteration 2 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98347 -0.00005 -0.00082 0.00034 -0.00049 2.98298 R2 2.94840 0.00015 0.00125 -0.00059 0.00065 2.94905 R3 2.91246 0.00009 0.00006 0.00011 0.00017 2.91263 R4 2.91268 -0.00004 0.00005 -0.00034 -0.00029 2.91239 R5 2.94142 0.00009 -0.00025 0.00037 0.00011 2.94153 R6 2.94328 -0.00001 -0.00043 0.00002 -0.00041 2.94287 R7 2.87755 -0.00003 -0.00005 0.00016 0.00010 2.87765 R8 2.95152 -0.00006 -0.00068 0.00040 -0.00028 2.95124 R9 2.70401 -0.00035 -0.00032 -0.00078 -0.00110 2.70291 R10 2.07993 -0.00007 -0.00013 -0.00002 -0.00015 2.07978 R11 2.92107 0.00010 0.00092 -0.00044 0.00048 2.92156 R12 2.06903 -0.00000 -0.00074 0.00090 0.00016 2.06919 R13 2.07212 -0.00009 -0.00055 0.00020 -0.00035 2.07177 R14 2.92313 0.00016 0.00099 -0.00018 0.00081 2.92395 R15 2.07079 -0.00021 -0.00125 0.00057 -0.00069 2.07011 R16 2.94878 -0.00010 -0.00040 0.00004 -0.00036 2.94842 R17 2.06882 -0.00011 -0.00081 0.00042 -0.00039 2.06842 R18 2.07076 -0.00004 -0.00061 0.00052 -0.00009 2.07066 R19 2.06924 -0.00007 -0.00090 0.00070 -0.00021 2.06903 R20 2.07175 -0.00007 -0.00060 0.00034 -0.00027 2.07148 R21 1.83202 0.00026 0.00011 0.00040 0.00051 1.83253 R22 2.06664 -0.00010 -0.00103 0.00070 -0.00032 2.06631 R23 2.07241 -0.00002 -0.00057 0.00053 -0.00004 2.07237 R24 2.07409 -0.00013 -0.00119 0.00069 -0.00050 2.07360 R25 2.07232 -0.00005 -0.00062 0.00043 -0.00018 2.07214 R26 2.07368 -0.00006 -0.00085 0.00064 -0.00021 2.07347 R27 2.06475 -0.00004 -0.00051 0.00048 -0.00003 2.06472 R28 2.07489 -0.00005 -0.00043 0.00029 -0.00014 2.07476 R29 2.07304 -0.00010 -0.00107 0.00070 -0.00037 2.07267 R30 2.05889 -0.00006 -0.00068 0.00054 -0.00013 2.05876 A1 1.62571 -0.00007 -0.00152 0.00106 -0.00045 1.62526 A2 1.99346 0.00007 0.00208 -0.00112 0.00096 1.99442 A3 2.01028 0.00001 -0.00049 0.00037 -0.00012 2.01016 A4 1.98380 -0.00001 0.00015 -0.00096 -0.00082 1.98298 A5 1.99108 0.00008 0.00192 -0.00105 0.00087 1.99195 A6 1.85869 -0.00007 -0.00183 0.00143 -0.00040 1.85829 A7 1.79754 0.00004 0.00095 -0.00057 0.00039 1.79793 A8 1.76738 0.00008 0.00143 -0.00054 0.00089 1.76827 A9 2.06161 -0.00003 -0.00008 0.00027 0.00019 2.06180 A10 1.81938 -0.00001 0.00009 -0.00010 -0.00001 1.81937 A11 1.99359 0.00000 -0.00099 0.00060 -0.00040 1.99319 A12 1.99234 -0.00006 -0.00102 0.00015 -0.00087 1.99147 A13 1.80396 0.00001 -0.00004 -0.00023 -0.00025 1.80371 A14 1.93289 -0.00003 -0.00064 0.00041 -0.00023 1.93266 A15 1.90876 0.00001 -0.00016 0.00024 0.00008 1.90884 A16 1.98336 0.00002 0.00117 -0.00069 0.00047 1.98383 A17 1.94399 -0.00005 -0.00223 0.00168 -0.00055 1.94345 A18 1.88942 0.00003 0.00172 -0.00130 0.00042 1.88984 A19 1.80377 -0.00003 -0.00073 0.00076 0.00005 1.80382 A20 1.91107 0.00002 0.00088 -0.00011 0.00077 1.91184 A21 1.96801 -0.00003 0.00046 -0.00108 -0.00063 1.96737 A22 1.95099 0.00000 0.00007 -0.00020 -0.00014 1.95086 A23 1.95410 0.00006 0.00111 -0.00068 0.00043 1.95453 A24 1.87662 -0.00002 -0.00169 0.00124 -0.00044 1.87617 A25 1.79208 0.00003 0.00114 -0.00094 0.00021 1.79229 A26 1.79718 -0.00002 0.00011 -0.00061 -0.00049 1.79669 A27 2.01443 -0.00001 0.00009 -0.00002 0.00008 2.01451 A28 1.86322 -0.00001 -0.00040 0.00038 -0.00003 1.86319 A29 1.98452 -0.00000 0.00030 0.00010 0.00040 1.98492 A30 1.99065 0.00002 -0.00110 0.00090 -0.00020 1.99044 A31 1.79058 -0.00001 -0.00049 0.00054 0.00007 1.79065 A32 1.95043 0.00004 0.00184 -0.00121 0.00064 1.95106 A33 1.94703 -0.00001 -0.00039 -0.00011 -0.00050 1.94653 A34 1.94950 -0.00001 0.00078 -0.00095 -0.00018 1.94932 A35 1.96500 -0.00001 -0.00061 0.00051 -0.00011 1.96489 A36 1.86341 0.00001 -0.00103 0.00111 0.00009 1.86350 A37 1.81864 0.00001 -0.00042 0.00015 -0.00025 1.81839 A38 1.92867 -0.00003 -0.00112 0.00047 -0.00066 1.92801 A39 1.94255 0.00004 0.00200 -0.00114 0.00086 1.94340 A40 1.94910 -0.00000 -0.00039 0.00020 -0.00019 1.94891 A41 1.96754 -0.00003 0.00055 -0.00065 -0.00011 1.96743 A42 1.85912 0.00002 -0.00061 0.00094 0.00032 1.85944 A43 1.87165 -0.00001 0.00002 -0.00008 -0.00006 1.87159 A44 1.94475 0.00004 0.00032 0.00004 0.00036 1.94511 A45 1.93717 -0.00005 -0.00034 0.00000 -0.00033 1.93683 A46 1.93520 -0.00008 -0.00000 -0.00061 -0.00062 1.93458 A47 1.89483 0.00002 -0.00028 0.00046 0.00017 1.89501 A48 1.87427 -0.00000 -0.00002 -0.00023 -0.00025 1.87402 A49 1.87495 0.00008 0.00032 0.00037 0.00069 1.87565 A50 1.92839 0.00006 0.00151 -0.00098 0.00053 1.92892 A51 1.91852 -0.00003 -0.00018 -0.00007 -0.00025 1.91827 A52 1.99448 -0.00000 0.00093 -0.00083 0.00010 1.99458 A53 1.86820 -0.00001 -0.00037 0.00035 -0.00002 1.86818 A54 1.87557 -0.00003 -0.00092 0.00054 -0.00037 1.87520 A55 1.87359 0.00002 -0.00113 0.00112 -0.00001 1.87358 A56 1.91869 0.00005 0.00087 -0.00024 0.00063 1.91932 A57 1.92406 -0.00003 0.00077 -0.00116 -0.00039 1.92367 A58 1.98080 0.00008 0.00141 -0.00071 0.00070 1.98150 A59 1.86947 -0.00001 -0.00019 0.00024 0.00005 1.86953 A60 1.89914 -0.00005 -0.00169 0.00131 -0.00038 1.89876 A61 1.86777 -0.00005 -0.00133 0.00065 -0.00068 1.86709 D1 0.92574 0.00002 0.00051 -0.00011 0.00041 0.92615 D2 -0.95331 -0.00001 -0.00028 0.00033 0.00004 -0.95327 D3 3.14098 0.00003 -0.00005 0.00039 0.00035 3.14133 D4 2.98071 -0.00001 0.00049 -0.00097 -0.00048 2.98024 D5 1.10166 -0.00004 -0.00031 -0.00053 -0.00084 1.10081 D6 -1.08723 -0.00000 -0.00007 -0.00047 -0.00054 -1.08777 D7 -1.14274 -0.00004 -0.00069 0.00039 -0.00030 -1.14303 D8 -3.02179 -0.00006 -0.00148 0.00082 -0.00066 -3.02246 D9 1.07250 -0.00003 -0.00125 0.00089 -0.00036 1.07214 D10 -0.96218 -0.00001 0.00054 -0.00018 0.00036 -0.96182 D11 0.97157 -0.00001 0.00051 -0.00029 0.00023 0.97180 D12 -3.13116 -0.00002 -0.00073 0.00039 -0.00034 -3.13150 D13 -3.02522 -0.00005 -0.00106 0.00081 -0.00026 -3.02548 D14 -1.09148 -0.00005 -0.00109 0.00071 -0.00038 -1.09186 D15 1.08898 -0.00005 -0.00234 0.00138 -0.00095 1.08803 D16 1.12220 -0.00001 -0.00023 0.00049 0.00025 1.12245 D17 3.05595 -0.00001 -0.00025 0.00038 0.00013 3.05607 D18 -1.04678 -0.00002 -0.00150 0.00105 -0.00045 -1.04723 D19 1.19042 0.00003 0.00360 0.00176 0.00536 1.19577 D20 -3.03475 0.00003 0.00396 0.00155 0.00550 -3.02925 D21 -0.92715 0.00003 0.00300 0.00237 0.00537 -0.92178 D22 3.02713 -0.00002 0.00301 0.00186 0.00488 3.03201 D23 -1.19803 -0.00002 0.00337 0.00165 0.00502 -1.19301 D24 0.90957 -0.00002 0.00241 0.00247 0.00489 0.91446 D25 -1.04878 0.00002 0.00420 0.00093 0.00512 -1.04366 D26 1.00924 0.00002 0.00456 0.00072 0.00527 1.01451 D27 3.11684 0.00002 0.00360 0.00154 0.00514 3.12197 D28 2.93743 -0.00001 0.00548 0.00165 0.00713 2.94455 D29 -1.28869 -0.00000 0.00624 0.00110 0.00734 -1.28136 D30 0.80609 -0.00003 0.00603 0.00063 0.00666 0.81276 D31 1.08643 0.00003 0.00648 0.00075 0.00722 1.09365 D32 -3.13969 0.00003 0.00724 0.00020 0.00743 -3.13226 D33 -1.04490 0.00000 0.00704 -0.00027 0.00676 -1.03814 D34 -1.11645 0.00004 0.00638 0.00162 0.00799 -1.10846 D35 0.94061 0.00004 0.00714 0.00107 0.00820 0.94882 D36 3.03540 0.00001 0.00693 0.00060 0.00753 3.04293 D37 -0.56175 -0.00007 -0.00207 0.00103 -0.00104 -0.56279 D38 1.56841 -0.00005 -0.00103 0.00029 -0.00074 1.56766 D39 -2.63397 -0.00003 0.00060 -0.00091 -0.00031 -2.63428 D40 1.27763 0.00003 -0.00019 0.00023 0.00004 1.27767 D41 -2.87540 0.00004 0.00084 -0.00051 0.00034 -2.87506 D42 -0.79458 0.00007 0.00247 -0.00171 0.00077 -0.79381 D43 -2.81957 -0.00006 -0.00204 0.00072 -0.00132 -2.82089 D44 -0.68941 -0.00004 -0.00101 -0.00002 -0.00102 -0.69044 D45 1.39140 -0.00001 0.00062 -0.00122 -0.00059 1.39081 D46 0.61291 0.00002 -0.00001 -0.00077 -0.00077 0.61214 D47 -1.48309 0.00003 0.00126 -0.00134 -0.00007 -1.48316 D48 2.73816 0.00001 0.00148 -0.00208 -0.00060 2.73756 D49 -1.24903 -0.00004 -0.00152 0.00004 -0.00148 -1.25050 D50 2.93817 -0.00003 -0.00025 -0.00052 -0.00078 2.93739 D51 0.87622 -0.00005 -0.00003 -0.00127 -0.00130 0.87492 D52 2.84738 -0.00000 0.00031 -0.00073 -0.00042 2.84696 D53 0.75139 0.00001 0.00158 -0.00129 0.00028 0.75167 D54 -1.31055 -0.00001 0.00180 -0.00204 -0.00024 -1.31080 D55 -1.10399 0.00001 0.00780 -0.00012 0.00768 -1.09631 D56 1.01005 0.00003 0.00743 0.00049 0.00792 1.01796 D57 3.09256 0.00004 0.00762 0.00055 0.00816 3.10072 D58 1.01361 0.00003 0.00820 -0.00016 0.00804 1.02165 D59 3.12766 0.00005 0.00783 0.00045 0.00828 3.13593 D60 -1.07302 0.00006 0.00801 0.00051 0.00853 -1.06449 D61 3.10504 -0.00002 0.00676 0.00028 0.00704 3.11208 D62 -1.06410 -0.00000 0.00639 0.00089 0.00728 -1.05682 D63 1.01841 0.00001 0.00657 0.00095 0.00752 1.02594 D64 -0.05154 0.00002 0.00165 -0.00079 0.00087 -0.05067 D65 2.02975 0.00002 0.00176 -0.00067 0.00110 2.03086 D66 -2.16494 -0.00002 0.00053 0.00012 0.00066 -2.16428 D67 -2.14753 0.00003 0.00183 -0.00077 0.00106 -2.14647 D68 -0.06623 0.00003 0.00194 -0.00065 0.00129 -0.06494 D69 2.02226 -0.00000 0.00071 0.00014 0.00085 2.02311 D70 1.99608 0.00001 0.00041 0.00016 0.00058 1.99666 D71 -2.20580 0.00001 0.00052 0.00028 0.00080 -2.20500 D72 -0.11731 -0.00002 -0.00071 0.00107 0.00036 -0.11695 D73 3.11921 0.00006 0.01502 0.00259 0.01761 3.13681 D74 -1.14258 0.00007 0.01529 0.00214 0.01744 -1.12514 D75 1.02678 0.00004 0.01452 0.00286 0.01738 1.04415 D76 0.65701 -0.00001 -0.00114 0.00041 -0.00072 0.65629 D77 -1.22687 0.00001 -0.00157 0.00132 -0.00025 -1.22713 D78 2.84563 -0.00001 -0.00003 -0.00022 -0.00025 2.84539 D79 -1.39654 -0.00001 -0.00179 0.00019 -0.00159 -1.39813 D80 3.00276 0.00001 -0.00222 0.00110 -0.00112 3.00164 D81 0.79208 -0.00001 -0.00068 -0.00043 -0.00111 0.79097 D82 2.77979 -0.00003 -0.00046 -0.00078 -0.00122 2.77857 D83 0.89591 -0.00001 -0.00088 0.00013 -0.00075 0.89515 D84 -1.31477 -0.00003 0.00065 -0.00140 -0.00075 -1.31552 D85 -0.62434 -0.00003 -0.00136 0.00021 -0.00116 -0.62550 D86 1.46658 -0.00004 0.00017 -0.00118 -0.00101 1.46557 D87 -2.73194 -0.00001 -0.00015 -0.00066 -0.00082 -2.73275 D88 1.25593 -0.00002 -0.00020 -0.00094 -0.00113 1.25480 D89 -2.93633 -0.00002 0.00133 -0.00233 -0.00099 -2.93732 D90 -0.85167 0.00001 0.00101 -0.00180 -0.00079 -0.85246 D91 -2.82024 -0.00001 -0.00090 0.00013 -0.00077 -2.82101 D92 -0.72931 -0.00002 0.00062 -0.00126 -0.00063 -0.72994 D93 1.35535 0.00001 0.00030 -0.00074 -0.00043 1.35492 D94 -0.00091 0.00004 0.00119 0.00022 0.00142 0.00051 D95 2.08127 0.00001 -0.00059 0.00097 0.00039 2.08166 D96 -2.10953 0.00001 -0.00127 0.00187 0.00060 -2.10893 D97 -2.09248 0.00001 -0.00108 0.00179 0.00071 -2.09177 D98 -0.01030 -0.00002 -0.00286 0.00254 -0.00032 -0.01062 D99 2.08208 -0.00002 -0.00354 0.00343 -0.00011 2.08197 D100 2.09427 0.00002 0.00012 0.00067 0.00080 2.09508 D101 -2.10673 -0.00002 -0.00165 0.00142 -0.00023 -2.10696 D102 -0.01435 -0.00002 -0.00234 0.00232 -0.00002 -0.01436 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.025474 0.001800 NO RMS Displacement 0.003600 0.001200 NO Predicted change in Energy=-2.294908D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007230 -0.011008 -0.009390 2 6 0 -0.018858 0.012640 1.568742 3 6 0 1.491749 0.016001 1.944278 4 6 0 2.150432 -0.813004 0.796287 5 6 0 0.943021 -1.258845 -0.060197 6 6 0 0.168076 -2.307337 0.773000 7 6 0 -0.489855 -1.436924 1.888279 8 1 0 -1.582518 -1.499811 1.858227 9 1 0 -0.187394 -1.741581 2.896896 10 1 0 -0.582802 -2.829650 0.171802 11 1 0 0.838014 -3.074037 1.177989 12 1 0 1.217038 -1.600600 -1.064257 13 1 0 2.836217 -0.174116 0.230179 14 1 0 2.727548 -1.667616 1.168471 15 8 0 1.986164 1.354561 2.042364 16 1 0 2.924282 1.297551 2.281237 17 1 0 1.626264 -0.474086 2.920485 18 6 0 -0.835682 1.097883 2.257170 19 1 0 -0.450297 2.094942 2.027010 20 1 0 -1.887762 1.050807 1.951309 21 1 0 -0.803974 0.977977 3.347438 22 6 0 -1.369247 -0.244475 -0.662387 23 1 0 -2.022896 0.621050 -0.501195 24 1 0 -1.253087 -0.362061 -1.747099 25 1 0 -1.897532 -1.126970 -0.293749 26 6 0 0.598492 1.247424 -0.674198 27 1 0 0.762011 1.064452 -1.744338 28 1 0 -0.105285 2.084812 -0.593734 29 1 0 1.536099 1.575817 -0.227047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578525 0.000000 3 C 2.453843 1.556590 0.000000 4 C 2.426031 2.446261 1.561728 0.000000 5 C 1.560571 2.279326 2.438084 1.546021 0.000000 6 C 2.431282 2.459764 2.919230 2.482601 1.547285 7 C 2.425175 1.557297 2.457820 2.924523 2.425160 8 H 2.869116 2.194616 3.428733 3.941362 3.180685 9 H 3.388106 2.206736 2.610766 3.277231 3.202385 10 H 2.885431 3.216844 3.942482 3.453608 2.202132 11 H 3.388542 3.227149 3.250062 2.642047 2.199785 12 H 2.259023 3.326059 3.426390 2.225568 1.095453 13 H 2.843794 3.158810 2.186749 1.094968 2.201169 14 H 3.395856 3.244414 2.227923 1.096333 2.204826 15 O 3.160799 2.458695 1.430318 2.505599 3.512663 16 H 3.933001 3.289487 1.951426 2.694135 3.992853 17 H 3.379331 2.184156 1.100572 2.214009 3.157077 18 C 2.660345 1.522789 2.585596 3.834389 3.753417 19 H 2.965009 2.175347 2.846117 4.090797 4.188754 20 H 2.926224 2.171854 3.534398 4.595093 4.170609 21 H 3.592274 2.170723 2.857376 4.294705 4.434787 22 C 1.541299 2.620610 3.879156 3.852154 2.595797 23 H 2.182379 2.944651 4.324251 4.599633 3.539088 24 H 2.175149 3.557882 4.615552 4.272716 2.910799 25 H 2.225837 2.880451 4.219286 4.203899 2.853187 26 C 1.541172 2.633742 3.028321 2.969210 2.603284 27 H 2.176316 3.562663 3.903544 3.450699 2.875205 28 H 2.178665 2.996277 3.643076 3.926545 3.544524 29 H 2.214233 2.843638 2.673882 2.670408 2.900844 6 7 8 9 10 6 C 0.000000 7 C 1.560236 0.000000 8 H 2.212328 1.094884 0.000000 9 H 2.226516 1.096178 1.756034 0.000000 10 H 1.094562 2.212378 2.368952 2.960807 0.000000 11 H 1.095748 2.224384 2.966460 2.404484 1.758083 12 H 2.230540 3.414343 4.048281 4.205120 2.505559 13 H 3.458939 3.925140 4.892159 4.325569 4.329544 14 H 2.667684 3.304999 4.368133 3.389663 3.647203 15 O 4.280914 3.734541 4.573492 3.878231 5.254161 16 H 4.781911 4.391822 5.321224 4.392936 5.812327 17 H 3.177863 2.543711 3.532249 2.212794 4.240744 18 C 3.847832 2.584748 2.732203 2.981959 4.454012 19 H 4.618981 3.534811 3.772620 3.942680 5.264120 20 H 4.109989 2.854282 2.570504 3.403354 4.464024 21 H 4.285545 2.838937 2.993879 2.824739 4.963023 22 C 2.946031 2.949773 2.823978 4.038143 2.827984 23 H 3.872903 3.506430 3.202945 4.527484 3.799226 24 H 3.486360 3.867018 3.794915 4.960390 3.196945 25 H 2.607289 2.615124 2.206636 3.671857 2.200993 26 C 3.862120 3.867365 4.326347 4.722762 4.328245 27 H 4.249554 4.584752 5.005071 5.506019 4.543583 28 H 4.608000 4.325611 4.587358 5.180012 4.996600 29 H 4.236799 4.201869 4.851147 4.871815 4.904790 11 12 13 14 15 11 H 0.000000 12 H 2.709676 0.000000 13 H 3.647012 2.516378 0.000000 14 H 2.355515 2.696517 1.767128 0.000000 15 O 4.655950 4.356102 2.518622 3.232165 0.000000 16 H 4.967943 4.744080 2.525945 3.173196 0.969731 17 H 3.227596 4.161089 2.965082 2.388911 2.060236 18 C 4.622857 4.746298 4.382866 4.640028 2.841626 19 H 5.394342 5.098330 4.379315 4.999263 2.546515 20 H 5.004220 5.075764 5.174814 5.413294 3.886883 21 H 4.880722 5.495143 4.929057 4.921250 3.103208 22 C 4.033040 2.947787 4.299715 4.707558 4.596888 23 H 4.965695 3.968619 4.977767 5.531048 4.804195 24 H 4.503739 2.846361 4.546136 5.103967 5.272529 25 H 3.666101 3.243232 4.857037 4.880753 5.167060 26 C 4.707760 2.940407 2.801087 4.052872 3.052346 27 H 5.066840 2.787842 3.120112 4.451066 3.990216 28 H 5.535571 3.943627 3.799213 5.021058 3.443318 29 H 4.907402 3.300356 2.227471 3.726510 2.324163 16 17 18 19 20 16 H 0.000000 17 H 2.287397 0.000000 18 C 3.765339 2.995371 0.000000 19 H 3.476816 3.422033 1.093446 0.000000 20 H 4.829649 3.951326 1.096649 1.778273 0.000000 21 H 3.890862 2.863011 1.097300 1.765285 1.768920 22 C 5.429288 4.675765 3.257366 3.681059 2.962773 23 H 5.716131 5.120896 3.040629 3.322235 2.493537 24 H 6.035911 5.485395 4.282503 4.574411 4.009642 25 H 5.979862 4.814010 3.547490 4.226243 3.127794 26 C 3.761171 4.116024 3.266823 3.019067 3.621243 27 H 4.575479 4.987444 4.308806 4.093246 4.547449 28 H 4.250120 4.679311 3.104056 2.643376 3.274697 29 H 2.880273 3.757284 3.467723 3.048939 4.091906 21 22 23 24 25 21 H 0.000000 22 C 4.229967 0.000000 23 H 4.052794 1.096527 0.000000 24 H 5.286938 1.097233 1.763913 0.000000 25 H 4.345677 1.092601 1.764744 1.764263 0.000000 26 C 4.267677 2.469393 2.700731 2.677668 3.465924 27 H 5.327848 2.725100 3.081836 2.468920 3.738945 28 H 4.152841 2.651018 2.414207 2.938518 3.690215 29 H 4.313965 3.456012 3.695021 3.720953 4.370278 26 27 28 29 26 C 0.000000 27 H 1.097915 0.000000 28 H 1.096811 1.765567 0.000000 29 H 1.089446 1.778449 1.757179 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660837 -0.566554 -0.504804 2 6 0 -0.195233 -0.202662 0.770526 3 6 0 -1.361655 0.642368 0.180308 4 6 0 -0.701288 1.370130 -1.033476 5 6 0 0.776552 0.922528 -0.957163 6 6 0 1.388809 1.615084 0.283643 7 6 0 0.723128 0.845129 1.466173 8 1 0 1.468304 0.344744 2.093149 9 1 0 0.148142 1.502130 2.129005 10 1 0 2.479287 1.522768 0.303706 11 1 0 1.161924 2.686979 0.298726 12 1 0 1.336375 1.090413 -1.883678 13 1 0 -1.178274 1.039983 -1.962155 14 1 0 -0.803212 2.460409 -0.980085 15 8 0 -2.461670 -0.196732 -0.182580 16 1 0 -3.156790 0.378493 -0.537970 17 1 0 -1.710798 1.361274 0.936966 18 6 0 -0.644944 -1.337324 1.681125 19 1 0 -1.310005 -2.030002 1.158139 20 1 0 0.216042 -1.899881 2.061747 21 1 0 -1.193429 -0.948105 2.548154 22 6 0 2.019069 -1.223522 -0.189842 23 1 0 1.873095 -2.227009 0.227383 24 1 0 2.600497 -1.340589 -1.112965 25 1 0 2.636824 -0.662358 0.515318 26 6 0 -0.041286 -1.482565 -1.526154 27 1 0 0.537882 -1.518110 -2.458205 28 1 0 -0.096031 -2.508000 -1.140821 29 1 0 -1.060412 -1.174960 -1.757788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3899617 1.1565091 1.0831430 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.2357654198 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.37D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556354/Gau-19245.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001132 -0.000075 -0.000061 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.114568046 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0097 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 0.000075133 0.000078364 0.000014390 2 6 -0.000028771 0.000018085 -0.000017756 3 6 0.000070300 0.000134028 0.000015931 4 6 -0.000007211 -0.000057580 -0.000060888 5 6 0.000000795 -0.000031859 0.000027770 6 6 0.000074871 -0.000051921 0.000057495 7 6 -0.000062058 -0.000014285 -0.000049346 8 1 -0.000003065 -0.000019752 0.000009390 9 1 0.000023963 0.000014310 -0.000001953 10 1 0.000002055 0.000024346 -0.000033013 11 1 0.000000610 -0.000002220 0.000003873 12 1 0.000006614 0.000003231 -0.000019360 13 1 -0.000007044 -0.000003706 0.000012162 14 1 -0.000001915 -0.000027775 0.000014629 15 8 -0.000077404 -0.000080134 -0.000003468 16 1 0.000041197 0.000015536 -0.000010725 17 1 -0.000018760 -0.000013285 0.000011782 18 6 -0.000033428 -0.000010606 -0.000020262 19 1 0.000006248 0.000031965 0.000002224 20 1 0.000003260 -0.000007402 -0.000006515 21 1 0.000023197 0.000005450 0.000025565 22 6 -0.000075065 -0.000048939 -0.000023073 23 1 -0.000002630 0.000023384 0.000006291 24 1 0.000011028 0.000002681 -0.000006180 25 1 0.000015689 0.000033070 0.000023575 26 6 0.000023509 -0.000025603 0.000009188 27 1 -0.000022552 -0.000013400 0.000006243 28 1 -0.000016866 0.000027728 0.000008429 29 1 -0.000021701 -0.000003711 0.000003600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134028 RMS 0.000034279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074715 RMS 0.000015165 Search for a local minimum. Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.34D-06 DEPred=-2.29D-06 R= 2.33D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 1.1837D+00 1.4260D-01 Trust test= 2.33D+00 RLast= 4.75D-02 DXMaxT set to 7.04D-01 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00186 0.00231 0.00257 0.00366 0.00465 Eigenvalues --- 0.00794 0.02207 0.02612 0.02922 0.03339 Eigenvalues --- 0.03604 0.03776 0.04358 0.04399 0.04616 Eigenvalues --- 0.05054 0.05075 0.05122 0.05180 0.05284 Eigenvalues --- 0.05405 0.05471 0.05576 0.05583 0.05630 Eigenvalues --- 0.05987 0.06054 0.06380 0.06733 0.06771 Eigenvalues --- 0.06896 0.07122 0.07886 0.08403 0.09109 Eigenvalues --- 0.09845 0.10556 0.11235 0.12342 0.14629 Eigenvalues --- 0.15360 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16028 0.16124 0.16301 0.16517 Eigenvalues --- 0.17799 0.23031 0.23489 0.25455 0.25796 Eigenvalues --- 0.26002 0.27831 0.28015 0.28186 0.28941 Eigenvalues --- 0.29183 0.30414 0.31748 0.32025 0.32056 Eigenvalues --- 0.32060 0.32098 0.32140 0.32175 0.32207 Eigenvalues --- 0.32211 0.32234 0.32249 0.32270 0.32336 Eigenvalues --- 0.32561 0.32730 0.33429 0.34762 0.44318 Eigenvalues --- 0.58633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.52585530D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15648 0.07888 -0.48376 0.18071 0.03131 RFO-DIIS coefs: 0.03243 0.01079 -0.00683 Iteration 1 RMS(Cart)= 0.00112342 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98298 -0.00003 -0.00004 -0.00018 -0.00022 2.98276 R2 2.94905 0.00007 0.00036 -0.00005 0.00031 2.94936 R3 2.91263 0.00004 0.00014 0.00002 0.00016 2.91280 R4 2.91239 -0.00004 -0.00002 -0.00013 -0.00015 2.91224 R5 2.94153 0.00001 0.00021 -0.00016 0.00005 2.94158 R6 2.94287 0.00004 -0.00000 0.00014 0.00013 2.94300 R7 2.87765 0.00001 -0.00015 0.00023 0.00009 2.87774 R8 2.95124 0.00004 -0.00014 0.00031 0.00017 2.95141 R9 2.70291 -0.00007 -0.00033 0.00005 -0.00027 2.70263 R10 2.07978 0.00001 -0.00019 0.00026 0.00007 2.07985 R11 2.92156 -0.00003 0.00024 -0.00030 -0.00006 2.92149 R12 2.06919 -0.00001 -0.00004 0.00003 -0.00001 2.06918 R13 2.07177 0.00003 -0.00023 0.00029 0.00006 2.07183 R14 2.92395 -0.00001 0.00031 -0.00035 -0.00004 2.92391 R15 2.07011 0.00002 -0.00042 0.00044 0.00002 2.07013 R16 2.94842 0.00001 -0.00022 0.00024 0.00003 2.94844 R17 2.06842 0.00001 -0.00027 0.00027 0.00000 2.06842 R18 2.07066 0.00000 -0.00011 0.00013 0.00001 2.07068 R19 2.06903 0.00000 -0.00015 0.00015 -0.00001 2.06903 R20 2.07148 0.00000 -0.00018 0.00018 -0.00000 2.07148 R21 1.83253 0.00004 0.00031 -0.00021 0.00009 1.83262 R22 2.06631 0.00003 -0.00024 0.00032 0.00008 2.06640 R23 2.07237 -0.00000 -0.00008 0.00008 0.00000 2.07237 R24 2.07360 0.00003 -0.00027 0.00031 0.00005 2.07364 R25 2.07214 0.00002 -0.00014 0.00020 0.00006 2.07220 R26 2.07347 0.00001 -0.00015 0.00017 0.00002 2.07349 R27 2.06472 -0.00003 -0.00011 0.00002 -0.00009 2.06463 R28 2.07476 -0.00001 -0.00013 0.00011 -0.00002 2.07474 R29 2.07267 0.00003 -0.00021 0.00029 0.00008 2.07275 R30 2.05876 -0.00002 -0.00015 0.00007 -0.00008 2.05868 A1 1.62526 -0.00000 -0.00035 0.00032 -0.00003 1.62523 A2 1.99442 -0.00002 0.00023 -0.00038 -0.00016 1.99427 A3 2.01016 0.00001 -0.00012 0.00022 0.00010 2.01026 A4 1.98298 0.00001 -0.00008 0.00018 0.00010 1.98308 A5 1.99195 0.00001 0.00036 -0.00013 0.00023 1.99218 A6 1.85829 -0.00000 -0.00004 -0.00016 -0.00020 1.85809 A7 1.79793 0.00000 0.00009 -0.00011 -0.00003 1.79791 A8 1.76827 -0.00000 0.00035 -0.00024 0.00011 1.76838 A9 2.06180 -0.00001 0.00001 0.00002 0.00003 2.06183 A10 1.81937 -0.00001 0.00014 -0.00020 -0.00006 1.81930 A11 1.99319 0.00000 -0.00016 0.00014 -0.00002 1.99317 A12 1.99147 0.00001 -0.00032 0.00030 -0.00003 1.99144 A13 1.80371 -0.00001 -0.00010 0.00004 -0.00006 1.80365 A14 1.93266 -0.00001 -0.00011 0.00000 -0.00011 1.93255 A15 1.90884 -0.00000 0.00014 -0.00034 -0.00020 1.90864 A16 1.98383 0.00002 -0.00005 0.00031 0.00027 1.98410 A17 1.94345 -0.00001 -0.00013 0.00004 -0.00009 1.94336 A18 1.88984 0.00001 0.00024 -0.00008 0.00016 1.89000 A19 1.80382 0.00000 -0.00004 0.00007 0.00003 1.80385 A20 1.91184 -0.00001 -0.00002 0.00012 0.00010 1.91194 A21 1.96737 0.00001 -0.00030 0.00018 -0.00012 1.96725 A22 1.95086 0.00000 0.00010 -0.00007 0.00003 1.95089 A23 1.95453 -0.00001 0.00030 -0.00037 -0.00007 1.95446 A24 1.87617 0.00001 -0.00005 0.00008 0.00003 1.87621 A25 1.79229 -0.00000 0.00024 -0.00006 0.00018 1.79247 A26 1.79669 0.00001 -0.00001 0.00014 0.00013 1.79682 A27 2.01451 0.00000 -0.00012 0.00010 -0.00002 2.01449 A28 1.86319 -0.00001 -0.00007 -0.00032 -0.00039 1.86280 A29 1.98492 -0.00000 0.00006 -0.00003 0.00003 1.98495 A30 1.99044 -0.00000 -0.00008 0.00012 0.00005 1.99049 A31 1.79065 -0.00000 -0.00008 -0.00005 -0.00013 1.79052 A32 1.95106 -0.00002 0.00031 -0.00062 -0.00031 1.95075 A33 1.94653 0.00000 -0.00005 0.00013 0.00008 1.94661 A34 1.94932 -0.00000 -0.00019 0.00028 0.00009 1.94941 A35 1.96489 0.00001 -0.00007 0.00016 0.00009 1.96498 A36 1.86350 0.00001 0.00007 0.00009 0.00016 1.86366 A37 1.81839 0.00001 -0.00005 0.00016 0.00011 1.81850 A38 1.92801 0.00001 -0.00021 0.00041 0.00019 1.92820 A39 1.94340 -0.00001 0.00029 -0.00053 -0.00024 1.94317 A40 1.94891 0.00000 -0.00012 0.00019 0.00007 1.94898 A41 1.96743 -0.00001 -0.00012 -0.00006 -0.00018 1.96725 A42 1.85944 0.00000 0.00020 -0.00015 0.00005 1.85949 A43 1.87159 0.00003 -0.00016 0.00037 0.00021 1.87179 A44 1.94511 0.00002 0.00006 0.00006 0.00013 1.94524 A45 1.93683 -0.00001 -0.00010 0.00001 -0.00009 1.93675 A46 1.93458 -0.00001 -0.00030 0.00019 -0.00012 1.93446 A47 1.89501 0.00000 0.00020 -0.00018 0.00002 1.89503 A48 1.87402 -0.00001 -0.00009 -0.00003 -0.00012 1.87390 A49 1.87565 0.00002 0.00025 -0.00006 0.00019 1.87583 A50 1.92892 -0.00001 0.00018 -0.00027 -0.00009 1.92883 A51 1.91827 -0.00001 -0.00010 0.00009 -0.00001 1.91826 A52 1.99458 -0.00002 -0.00005 -0.00004 -0.00009 1.99449 A53 1.86818 0.00001 -0.00008 0.00013 0.00005 1.86823 A54 1.87520 0.00001 -0.00006 0.00000 -0.00006 1.87514 A55 1.87358 0.00002 0.00011 0.00010 0.00021 1.87379 A56 1.91932 -0.00003 0.00020 -0.00028 -0.00009 1.91923 A57 1.92367 0.00001 -0.00020 0.00018 -0.00002 1.92365 A58 1.98150 -0.00000 0.00016 -0.00009 0.00007 1.98157 A59 1.86953 0.00001 -0.00004 0.00006 0.00002 1.86955 A60 1.89876 0.00002 0.00009 0.00004 0.00013 1.89888 A61 1.86709 -0.00000 -0.00022 0.00011 -0.00011 1.86699 D1 0.92615 0.00000 0.00033 -0.00011 0.00023 0.92638 D2 -0.95327 0.00001 0.00006 0.00021 0.00027 -0.95300 D3 3.14133 0.00000 0.00019 -0.00000 0.00019 3.14152 D4 2.98024 0.00001 0.00012 0.00016 0.00028 2.98052 D5 1.10081 0.00002 -0.00016 0.00048 0.00032 1.10113 D6 -1.08777 0.00001 -0.00002 0.00027 0.00024 -1.08753 D7 -1.14303 -0.00001 0.00015 -0.00021 -0.00005 -1.14309 D8 -3.02246 0.00000 -0.00013 0.00011 -0.00001 -3.02247 D9 1.07214 -0.00001 0.00001 -0.00010 -0.00009 1.07205 D10 -0.96182 -0.00000 0.00013 0.00016 0.00028 -0.96154 D11 0.97180 -0.00001 0.00012 -0.00016 -0.00003 0.97177 D12 -3.13150 -0.00000 -0.00006 0.00017 0.00011 -3.13139 D13 -3.02548 0.00001 0.00008 0.00036 0.00045 -3.02503 D14 -1.09186 0.00001 0.00008 0.00005 0.00013 -1.09173 D15 1.08803 0.00001 -0.00010 0.00038 0.00028 1.08831 D16 1.12245 0.00001 -0.00008 0.00054 0.00045 1.12291 D17 3.05607 -0.00000 -0.00009 0.00023 0.00014 3.05621 D18 -1.04723 0.00001 -0.00027 0.00055 0.00029 -1.04694 D19 1.19577 0.00000 0.00235 0.00034 0.00269 1.19847 D20 -3.02925 0.00000 0.00230 0.00039 0.00270 -3.02655 D21 -0.92178 0.00001 0.00234 0.00057 0.00290 -0.91887 D22 3.03201 -0.00000 0.00200 0.00063 0.00263 3.03464 D23 -1.19301 -0.00000 0.00195 0.00068 0.00263 -1.19038 D24 0.91446 0.00001 0.00198 0.00086 0.00284 0.91730 D25 -1.04366 0.00001 0.00238 0.00046 0.00284 -1.04082 D26 1.01451 0.00001 0.00233 0.00052 0.00284 1.01735 D27 3.12197 0.00002 0.00236 0.00069 0.00305 3.12502 D28 2.94455 0.00001 0.00175 0.00049 0.00225 2.94680 D29 -1.28136 0.00001 0.00171 0.00049 0.00220 -1.27916 D30 0.81276 0.00001 0.00138 0.00071 0.00209 0.81485 D31 1.09365 0.00001 0.00204 0.00004 0.00208 1.09573 D32 -3.13226 0.00000 0.00200 0.00004 0.00203 -3.13022 D33 -1.03814 0.00000 0.00167 0.00025 0.00193 -1.03622 D34 -1.10846 -0.00001 0.00193 0.00001 0.00194 -1.10651 D35 0.94882 -0.00001 0.00188 0.00002 0.00190 0.95072 D36 3.04293 -0.00001 0.00156 0.00023 0.00179 3.04472 D37 -0.56279 -0.00002 -0.00081 0.00006 -0.00075 -0.56354 D38 1.56766 -0.00000 -0.00099 0.00045 -0.00053 1.56713 D39 -2.63428 -0.00000 -0.00067 0.00015 -0.00052 -2.63480 D40 1.27767 -0.00002 -0.00037 -0.00029 -0.00066 1.27701 D41 -2.87506 -0.00001 -0.00054 0.00010 -0.00044 -2.87550 D42 -0.79381 -0.00001 -0.00022 -0.00021 -0.00043 -0.79424 D43 -2.82089 -0.00001 -0.00078 0.00003 -0.00075 -2.82164 D44 -0.69044 0.00000 -0.00095 0.00042 -0.00053 -0.69096 D45 1.39081 0.00000 -0.00064 0.00011 -0.00052 1.39029 D46 0.61214 0.00002 -0.00020 0.00001 -0.00019 0.61195 D47 -1.48316 0.00000 0.00008 -0.00051 -0.00043 -1.48358 D48 2.73756 0.00000 -0.00022 -0.00024 -0.00046 2.73710 D49 -1.25050 0.00001 -0.00045 0.00027 -0.00018 -1.25068 D50 2.93739 0.00000 -0.00017 -0.00025 -0.00042 2.93697 D51 0.87492 0.00000 -0.00046 0.00001 -0.00045 0.87447 D52 2.84696 0.00001 -0.00014 0.00005 -0.00009 2.84688 D53 0.75167 -0.00000 0.00014 -0.00047 -0.00033 0.75134 D54 -1.31080 -0.00000 -0.00015 -0.00021 -0.00036 -1.31116 D55 -1.09631 0.00000 0.00228 -0.00063 0.00165 -1.09466 D56 1.01796 0.00000 0.00251 -0.00081 0.00170 1.01967 D57 3.10072 0.00001 0.00256 -0.00076 0.00180 3.10253 D58 1.02165 0.00000 0.00226 -0.00065 0.00162 1.02327 D59 3.13593 0.00000 0.00249 -0.00083 0.00167 3.13760 D60 -1.06449 0.00001 0.00254 -0.00077 0.00177 -1.06273 D61 3.11208 -0.00000 0.00207 -0.00057 0.00149 3.11358 D62 -1.05682 0.00000 0.00230 -0.00075 0.00154 -1.05528 D63 1.02594 0.00001 0.00234 -0.00070 0.00164 1.02758 D64 -0.05067 0.00000 0.00073 0.00012 0.00084 -0.04983 D65 2.03086 0.00000 0.00081 0.00013 0.00094 2.03180 D66 -2.16428 0.00000 0.00055 0.00043 0.00097 -2.16331 D67 -2.14647 0.00001 0.00095 -0.00008 0.00088 -2.14559 D68 -0.06494 0.00001 0.00103 -0.00006 0.00097 -0.06397 D69 2.02311 0.00001 0.00077 0.00024 0.00100 2.02411 D70 1.99666 -0.00001 0.00078 -0.00024 0.00053 1.99719 D71 -2.20500 -0.00001 0.00086 -0.00023 0.00063 -2.20437 D72 -0.11695 -0.00001 0.00059 0.00007 0.00066 -0.11629 D73 3.13681 0.00001 0.00361 0.00006 0.00368 3.14049 D74 -1.12514 0.00000 0.00338 0.00031 0.00369 -1.12145 D75 1.04415 0.00002 0.00336 0.00053 0.00389 1.04804 D76 0.65629 -0.00001 -0.00048 -0.00030 -0.00077 0.65552 D77 -1.22713 -0.00002 -0.00053 -0.00032 -0.00086 -1.22798 D78 2.84539 -0.00001 -0.00042 -0.00022 -0.00064 2.84474 D79 -1.39813 0.00000 -0.00048 -0.00044 -0.00092 -1.39905 D80 3.00164 -0.00001 -0.00054 -0.00047 -0.00101 3.00064 D81 0.79097 0.00000 -0.00042 -0.00037 -0.00079 0.79018 D82 2.77857 -0.00001 -0.00070 -0.00023 -0.00093 2.77763 D83 0.89515 -0.00002 -0.00076 -0.00026 -0.00102 0.89414 D84 -1.31552 -0.00000 -0.00065 -0.00016 -0.00080 -1.31632 D85 -0.62550 0.00003 -0.00047 0.00042 -0.00006 -0.62556 D86 1.46557 0.00001 -0.00059 0.00042 -0.00018 1.46539 D87 -2.73275 0.00001 -0.00032 0.00019 -0.00013 -2.73289 D88 1.25480 0.00003 -0.00024 0.00030 0.00007 1.25486 D89 -2.93732 0.00001 -0.00036 0.00030 -0.00006 -2.93737 D90 -0.85246 0.00001 -0.00009 0.00008 -0.00001 -0.85247 D91 -2.82101 0.00001 -0.00027 0.00011 -0.00016 -2.82117 D92 -0.72994 -0.00000 -0.00039 0.00011 -0.00028 -0.73022 D93 1.35492 -0.00000 -0.00012 -0.00011 -0.00023 1.35468 D94 0.00051 -0.00001 0.00048 -0.00027 0.00022 0.00073 D95 2.08166 0.00000 0.00014 0.00041 0.00055 2.08221 D96 -2.10893 0.00000 0.00022 0.00031 0.00053 -2.10840 D97 -2.09177 0.00001 0.00025 0.00036 0.00062 -2.09116 D98 -0.01062 0.00003 -0.00010 0.00104 0.00094 -0.00968 D99 2.08197 0.00003 -0.00001 0.00094 0.00093 2.08290 D100 2.09508 -0.00001 0.00034 -0.00006 0.00028 2.09535 D101 -2.10696 0.00001 -0.00001 0.00061 0.00061 -2.10635 D102 -0.01436 0.00001 0.00008 0.00051 0.00059 -0.01378 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006172 0.001800 NO RMS Displacement 0.001123 0.001200 YES Predicted change in Energy=-4.082230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007441 -0.010797 -0.009328 2 6 0 -0.018990 0.012570 1.568688 3 6 0 1.491572 0.016166 1.944515 4 6 0 2.150438 -0.813528 0.797007 5 6 0 0.943306 -1.258785 -0.060112 6 6 0 0.168318 -2.307489 0.772739 7 6 0 -0.489723 -1.437190 1.888060 8 1 0 -1.582370 -1.500437 1.858283 9 1 0 -0.186859 -1.741778 2.896576 10 1 0 -0.582449 -2.829437 0.171085 11 1 0 0.838172 -3.074329 1.177620 12 1 0 1.217634 -1.600317 -1.064174 13 1 0 2.837059 -0.175298 0.231178 14 1 0 2.726674 -1.668502 1.169823 15 8 0 1.985679 1.354714 2.042191 16 1 0 2.924653 1.298090 2.277971 17 1 0 1.625724 -0.473634 2.920957 18 6 0 -0.836153 1.097577 2.257185 19 1 0 -0.451984 2.094924 2.026029 20 1 0 -1.888478 1.049225 1.952366 21 1 0 -0.803070 0.978438 3.347521 22 6 0 -1.369092 -0.244064 -0.662485 23 1 0 -2.021703 0.622690 -0.503497 24 1 0 -1.252557 -0.364238 -1.746882 25 1 0 -1.898624 -1.124945 -0.291915 26 6 0 0.598470 1.247770 -0.673898 27 1 0 0.760045 1.065603 -1.744461 28 1 0 -0.104633 2.085592 -0.591500 29 1 0 1.536947 1.575203 -0.227967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578410 0.000000 3 C 2.453747 1.556617 0.000000 4 C 2.426313 2.446292 1.561817 0.000000 5 C 1.560737 2.279330 2.438160 1.545987 0.000000 6 C 2.431523 2.459937 2.919492 2.482199 1.547264 7 C 2.425253 1.557367 2.457836 2.924004 2.425031 8 H 2.869581 2.194814 3.428795 3.941067 3.180829 9 H 3.387968 2.206627 2.610348 3.276095 3.201962 10 H 2.885351 3.216797 3.942597 3.453164 2.201892 11 H 3.388833 3.227477 3.250572 2.641616 2.199826 12 H 2.259168 3.326049 3.426408 2.225569 1.095463 13 H 2.844582 3.159310 2.186897 1.094965 2.201158 14 H 3.395970 3.244035 2.227943 1.096366 2.204769 15 O 3.160186 2.458506 1.430172 2.505773 3.512349 16 H 3.931291 3.289480 1.951472 2.692878 3.991238 17 H 3.379294 2.184058 1.100608 2.214049 3.157361 18 C 2.660305 1.522834 2.585636 3.834601 3.753502 19 H 2.964424 2.175510 2.846979 4.091722 4.188817 20 H 2.926841 2.171831 3.534404 4.595383 4.170849 21 H 3.592206 2.170698 2.856532 4.294121 4.434745 22 C 1.541386 2.620452 3.879119 3.852467 2.596093 23 H 2.182414 2.945684 4.324781 4.600086 3.539466 24 H 2.175226 3.557622 4.615340 4.272424 2.909849 25 H 2.225818 2.879029 4.218671 4.204478 2.854507 26 C 1.541091 2.633661 3.028295 2.970037 2.603549 27 H 2.176174 3.562685 3.904484 3.453026 2.876351 28 H 2.178607 2.995191 3.641671 3.926601 3.544772 29 H 2.214178 2.844420 2.674384 2.670763 2.900357 6 7 8 9 10 6 C 0.000000 7 C 1.560250 0.000000 8 H 2.212384 1.094881 0.000000 9 H 2.226401 1.096177 1.756061 0.000000 10 H 1.094563 2.212455 2.369118 2.961047 0.000000 11 H 1.095754 2.224467 2.966388 2.404410 1.758195 12 H 2.230562 3.414288 4.048549 4.204777 2.505374 13 H 3.458570 3.924934 4.892322 4.324614 4.329100 14 H 2.666677 3.303721 4.366930 3.387583 3.646305 15 O 4.280892 3.734447 4.573475 3.877906 5.253898 16 H 4.781559 4.392237 5.321761 4.393742 5.811645 17 H 3.178348 2.543704 3.532063 2.212293 4.241183 18 C 3.847988 2.584823 2.732332 2.982003 4.453944 19 H 4.619172 3.535009 3.772602 3.943149 5.263760 20 H 4.109678 2.853578 2.569694 3.402461 4.463484 21 H 4.286072 2.839625 2.994989 2.825357 4.963701 22 C 2.946390 2.949935 2.824575 4.038284 2.828038 23 H 3.874392 3.508506 3.206039 4.529664 3.800486 24 H 3.484766 3.865999 3.794329 4.959338 3.194502 25 H 2.608475 2.614343 2.205529 3.671117 2.202720 26 C 3.862338 3.867403 4.326736 4.722544 4.328069 27 H 4.250198 4.584877 5.005120 5.506109 4.543450 28 H 4.608124 4.325102 4.587455 5.179015 4.996734 29 H 4.236726 4.202317 4.852023 4.872026 4.904277 11 12 13 14 15 11 H 0.000000 12 H 2.709676 0.000000 13 H 3.646325 2.516179 0.000000 14 H 2.354326 2.696774 1.767172 0.000000 15 O 4.656252 4.355640 2.519038 3.232635 0.000000 16 H 4.968121 4.741794 2.523471 3.172988 0.969779 17 H 3.228479 4.161396 2.965003 2.388779 2.060256 18 C 4.623162 4.746377 4.383765 4.639750 2.841668 19 H 5.394949 5.098214 4.381005 5.000033 2.547621 20 H 5.003853 5.076171 5.176161 5.412766 3.887221 21 H 4.881298 5.495113 4.928817 4.920137 3.102030 22 C 4.033410 2.948207 4.300590 4.707618 4.596286 23 H 4.967191 3.968554 4.978363 5.531423 4.803696 24 H 4.502049 2.845316 4.546799 5.103190 5.272385 25 H 3.667380 3.245523 4.858205 4.881138 5.165711 26 C 4.708091 2.940625 2.802778 4.053788 3.051709 27 H 5.067909 2.789141 3.123615 4.453763 3.990551 28 H 5.535653 3.944329 3.800259 5.021132 3.440918 29 H 4.907352 3.299262 2.228308 3.727047 2.324563 16 17 18 19 20 16 H 0.000000 17 H 2.289029 0.000000 18 C 3.766205 2.995019 0.000000 19 H 3.478520 3.422756 1.093490 0.000000 20 H 4.830547 3.950555 1.096650 1.778322 0.000000 21 H 3.891277 2.861733 1.097325 1.765260 1.769062 22 C 5.427777 4.675754 3.257068 3.679682 2.963073 23 H 5.714820 5.121771 3.041777 3.321143 2.496185 24 H 6.034224 5.484997 4.282855 4.574194 4.010824 25 H 5.978245 4.813292 3.544906 4.222936 3.124726 26 C 3.758616 4.116001 3.266795 3.018399 3.622374 27 H 4.573788 4.988464 4.308368 4.092079 4.547688 28 H 4.246245 4.677727 3.102628 2.640492 3.275273 29 H 2.877889 3.757836 3.469251 3.050648 4.094391 21 22 23 24 25 21 H 0.000000 22 C 4.230252 0.000000 23 H 4.054869 1.096559 0.000000 24 H 5.287510 1.097242 1.763978 0.000000 25 H 4.343956 1.092555 1.764694 1.764371 0.000000 26 C 4.267161 2.469211 2.699086 2.678837 3.465713 27 H 5.327213 2.723807 3.078032 2.468809 3.738571 28 H 4.150842 2.651640 2.413086 2.941820 3.689946 29 H 4.314617 3.455951 3.694210 3.721541 4.370130 26 27 28 29 26 C 0.000000 27 H 1.097905 0.000000 28 H 1.096854 1.765605 0.000000 29 H 1.089406 1.778489 1.757111 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660389 -0.566715 -0.505034 2 6 0 -0.195078 -0.202694 0.770522 3 6 0 -1.361591 0.642526 0.180686 4 6 0 -0.701127 1.371020 -1.032721 5 6 0 0.776458 0.922548 -0.957278 6 6 0 1.389293 1.614912 0.283323 7 6 0 0.723610 0.845065 1.465939 8 1 0 1.468741 0.344820 2.093074 9 1 0 0.148586 1.502267 2.128538 10 1 0 2.479729 1.521968 0.302838 11 1 0 1.162859 2.686908 0.298493 12 1 0 1.335945 1.090347 -1.884023 13 1 0 -1.178575 1.042102 -1.961594 14 1 0 -0.802370 2.461337 -0.978162 15 8 0 -2.461407 -0.196521 -0.182352 16 1 0 -3.155480 0.378233 -0.540669 17 1 0 -1.710567 1.361091 0.937799 18 6 0 -0.644700 -1.337284 1.681331 19 1 0 -1.308804 -2.030850 1.158215 20 1 0 0.216460 -1.898885 2.062970 21 1 0 -1.194366 -0.947942 2.547588 22 6 0 2.018494 -1.224273 -0.190332 23 1 0 1.872171 -2.228818 0.224300 24 1 0 2.600842 -1.338987 -1.113182 25 1 0 2.635286 -0.664796 0.516937 26 6 0 -0.042077 -1.482634 -1.526109 27 1 0 0.538048 -1.519982 -2.457481 28 1 0 -0.098765 -2.507626 -1.139760 29 1 0 -1.060506 -1.173837 -1.759032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3897879 1.1567008 1.0831299 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.2355024904 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.37D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556354/Gau-19245.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000039 -0.000078 0.000112 Ang= -0.02 deg. 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. SCF Done: E(RB3LYP) = -467.114568453 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0097 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 0.000030811 0.000011882 0.000016097 2 6 -0.000006335 0.000022434 0.000004305 3 6 0.000015750 0.000038467 0.000031890 4 6 0.000008366 0.000021018 -0.000047695 5 6 -0.000004250 -0.000016859 0.000023317 6 6 0.000012749 0.000003505 -0.000002986 7 6 -0.000034352 -0.000017711 -0.000019513 8 1 0.000001157 -0.000012913 0.000011412 9 1 0.000006545 0.000008718 0.000003248 10 1 -0.000016103 0.000010610 -0.000009283 11 1 -0.000010976 0.000004263 -0.000003327 12 1 0.000004970 0.000002781 -0.000011854 13 1 0.000005869 0.000009938 0.000009335 14 1 -0.000008590 -0.000001931 -0.000001677 15 8 -0.000009651 -0.000034172 -0.000012319 16 1 -0.000003728 0.000004411 -0.000004525 17 1 0.000004246 0.000001919 0.000005476 18 6 -0.000005379 -0.000015905 -0.000010735 19 1 0.000004710 0.000003554 0.000000112 20 1 0.000002895 0.000002285 0.000001271 21 1 0.000000793 0.000003814 0.000007423 22 6 -0.000031761 -0.000032502 -0.000011982 23 1 0.000011243 0.000003623 0.000006712 24 1 -0.000000897 0.000000588 0.000000112 25 1 0.000003633 -0.000003566 0.000013052 26 6 0.000022236 -0.000011319 -0.000006362 27 1 -0.000009692 -0.000005811 0.000001831 28 1 -0.000000324 0.000002311 0.000002153 29 1 0.000006062 -0.000003433 0.000004512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047695 RMS 0.000014124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034403 RMS 0.000008347 Search for a local minimum. Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.07D-07 DEPred=-4.08D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.41D-02 DXMaxT set to 7.04D-01 ITU= 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00140 0.00217 0.00247 0.00370 0.00448 Eigenvalues --- 0.00850 0.02207 0.02612 0.02919 0.03351 Eigenvalues --- 0.03590 0.03860 0.04385 0.04487 0.04795 Eigenvalues --- 0.05039 0.05086 0.05153 0.05174 0.05378 Eigenvalues --- 0.05405 0.05467 0.05571 0.05579 0.05631 Eigenvalues --- 0.05999 0.06094 0.06323 0.06752 0.06853 Eigenvalues --- 0.06902 0.07116 0.07885 0.08407 0.09164 Eigenvalues --- 0.09944 0.10557 0.11287 0.12494 0.14774 Eigenvalues --- 0.15437 0.15932 0.16000 0.16000 0.16002 Eigenvalues --- 0.16015 0.16086 0.16105 0.16287 0.16439 Eigenvalues --- 0.17832 0.23156 0.24692 0.25527 0.25720 Eigenvalues --- 0.26021 0.27898 0.27972 0.28182 0.28888 Eigenvalues --- 0.29101 0.30429 0.31755 0.32028 0.32055 Eigenvalues --- 0.32072 0.32133 0.32151 0.32178 0.32207 Eigenvalues --- 0.32219 0.32239 0.32269 0.32272 0.32371 Eigenvalues --- 0.32505 0.32842 0.33463 0.35780 0.43594 Eigenvalues --- 0.58546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.01352588D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30023 -0.13858 -0.37969 0.31536 -0.06777 RFO-DIIS coefs: 0.00095 -0.01093 -0.01659 -0.00298 Iteration 1 RMS(Cart)= 0.00064358 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98276 -0.00001 -0.00002 -0.00006 -0.00007 2.98269 R2 2.94936 -0.00003 0.00008 -0.00011 -0.00004 2.94933 R3 2.91280 0.00002 0.00010 0.00001 0.00011 2.91291 R4 2.91224 -0.00001 -0.00009 0.00003 -0.00005 2.91219 R5 2.94158 0.00001 0.00003 0.00000 0.00004 2.94161 R6 2.94300 0.00002 0.00004 0.00011 0.00015 2.94315 R7 2.87774 -0.00001 0.00004 -0.00007 -0.00003 2.87771 R8 2.95141 0.00002 0.00009 -0.00001 0.00009 2.95149 R9 2.70263 -0.00003 -0.00019 0.00004 -0.00015 2.70248 R10 2.07985 0.00001 0.00002 0.00000 0.00002 2.07987 R11 2.92149 0.00000 -0.00002 0.00006 0.00004 2.92153 R12 2.06918 0.00000 0.00007 -0.00007 -0.00000 2.06918 R13 2.07183 -0.00000 0.00004 -0.00005 -0.00001 2.07182 R14 2.92391 -0.00001 0.00000 -0.00005 -0.00004 2.92386 R15 2.07013 0.00001 0.00003 -0.00002 0.00001 2.07014 R16 2.94844 0.00000 -0.00002 -0.00000 -0.00002 2.94843 R17 2.06842 0.00001 0.00003 -0.00002 0.00001 2.06844 R18 2.07068 -0.00001 0.00005 -0.00009 -0.00004 2.07063 R19 2.06903 -0.00000 0.00004 -0.00005 -0.00001 2.06902 R20 2.07148 0.00000 0.00004 -0.00005 -0.00001 2.07147 R21 1.83262 -0.00001 0.00007 -0.00006 0.00001 1.83263 R22 2.06640 0.00000 0.00008 -0.00007 0.00001 2.06641 R23 2.07237 -0.00000 0.00005 -0.00006 -0.00002 2.07235 R24 2.07364 0.00001 0.00007 -0.00005 0.00001 2.07366 R25 2.07220 -0.00000 0.00006 -0.00007 -0.00001 2.07219 R26 2.07349 0.00000 0.00006 -0.00007 -0.00001 2.07348 R27 2.06463 0.00000 -0.00001 -0.00001 -0.00001 2.06462 R28 2.07474 -0.00000 0.00002 -0.00004 -0.00002 2.07472 R29 2.07275 0.00000 0.00008 -0.00007 0.00001 2.07276 R30 2.05868 0.00001 0.00001 -0.00002 -0.00001 2.05867 A1 1.62523 0.00002 0.00002 0.00001 0.00002 1.62526 A2 1.99427 -0.00002 -0.00005 -0.00018 -0.00023 1.99404 A3 2.01026 -0.00000 0.00009 0.00006 0.00015 2.01041 A4 1.98308 -0.00001 -0.00005 0.00003 -0.00002 1.98305 A5 1.99218 -0.00002 0.00001 -0.00014 -0.00013 1.99205 A6 1.85809 0.00003 -0.00001 0.00019 0.00017 1.85826 A7 1.79791 -0.00001 -0.00004 -0.00000 -0.00004 1.79786 A8 1.76838 -0.00001 0.00017 -0.00018 -0.00002 1.76836 A9 2.06183 0.00001 0.00004 -0.00006 -0.00002 2.06181 A10 1.81930 0.00002 -0.00017 0.00030 0.00013 1.81943 A11 1.99317 -0.00001 0.00003 -0.00004 -0.00001 1.99316 A12 1.99144 -0.00000 -0.00004 0.00001 -0.00002 1.99142 A13 1.80365 -0.00001 -0.00007 -0.00002 -0.00009 1.80356 A14 1.93255 -0.00000 0.00001 -0.00013 -0.00012 1.93243 A15 1.90864 0.00000 -0.00005 0.00015 0.00010 1.90874 A16 1.98410 -0.00000 0.00004 -0.00010 -0.00005 1.98404 A17 1.94336 0.00001 0.00009 -0.00003 0.00006 1.94342 A18 1.89000 0.00000 -0.00002 0.00013 0.00011 1.89011 A19 1.80385 0.00000 0.00009 -0.00002 0.00006 1.80391 A20 1.91194 -0.00000 -0.00001 -0.00010 -0.00011 1.91183 A21 1.96725 -0.00000 -0.00016 0.00010 -0.00006 1.96719 A22 1.95089 0.00001 0.00004 0.00013 0.00017 1.95105 A23 1.95446 -0.00000 -0.00007 -0.00001 -0.00008 1.95438 A24 1.87621 0.00000 0.00011 -0.00008 0.00002 1.87623 A25 1.79247 -0.00001 0.00003 -0.00004 -0.00001 1.79246 A26 1.79682 -0.00001 -0.00002 -0.00010 -0.00012 1.79670 A27 2.01449 0.00000 -0.00004 -0.00004 -0.00009 2.01440 A28 1.86280 0.00002 -0.00010 0.00035 0.00025 1.86306 A29 1.98495 -0.00000 0.00003 -0.00008 -0.00004 1.98491 A30 1.99049 -0.00000 0.00009 -0.00007 0.00002 1.99051 A31 1.79052 0.00001 -0.00000 -0.00004 -0.00004 1.79048 A32 1.95075 -0.00000 -0.00017 0.00001 -0.00016 1.95059 A33 1.94661 -0.00000 -0.00001 0.00015 0.00015 1.94675 A34 1.94941 -0.00001 -0.00005 -0.00007 -0.00012 1.94929 A35 1.96498 -0.00000 0.00004 0.00003 0.00007 1.96505 A36 1.86366 0.00001 0.00017 -0.00008 0.00009 1.86375 A37 1.81850 -0.00001 0.00004 -0.00001 0.00003 1.81853 A38 1.92820 0.00001 0.00007 0.00015 0.00022 1.92842 A39 1.94317 -0.00000 -0.00014 -0.00003 -0.00017 1.94300 A40 1.94898 -0.00000 0.00005 -0.00003 0.00002 1.94900 A41 1.96725 0.00001 -0.00012 0.00006 -0.00006 1.96719 A42 1.85949 -0.00000 0.00010 -0.00013 -0.00003 1.85946 A43 1.87179 0.00001 0.00007 0.00000 0.00007 1.87187 A44 1.94524 -0.00000 0.00006 -0.00007 -0.00001 1.94522 A45 1.93675 0.00000 -0.00004 0.00004 0.00001 1.93675 A46 1.93446 0.00001 -0.00012 0.00012 0.00000 1.93446 A47 1.89503 0.00000 0.00006 -0.00005 0.00001 1.89504 A48 1.87390 -0.00000 -0.00007 0.00002 -0.00006 1.87384 A49 1.87583 -0.00000 0.00012 -0.00007 0.00005 1.87589 A50 1.92883 -0.00002 -0.00010 -0.00004 -0.00015 1.92868 A51 1.91826 0.00001 -0.00001 0.00008 0.00007 1.91833 A52 1.99449 -0.00001 -0.00008 -0.00002 -0.00010 1.99438 A53 1.86823 0.00001 0.00004 0.00001 0.00005 1.86828 A54 1.87514 0.00001 0.00001 -0.00000 0.00001 1.87515 A55 1.87379 0.00001 0.00017 -0.00003 0.00014 1.87393 A56 1.91923 -0.00001 -0.00003 -0.00006 -0.00010 1.91914 A57 1.92365 0.00000 -0.00012 0.00015 0.00003 1.92368 A58 1.98157 -0.00001 -0.00000 -0.00000 -0.00001 1.98157 A59 1.86955 0.00000 0.00002 -0.00001 0.00001 1.86956 A60 1.89888 0.00001 0.00014 -0.00006 0.00007 1.89896 A61 1.86699 0.00000 -0.00000 -0.00001 -0.00001 1.86697 D1 0.92638 0.00001 0.00016 0.00005 0.00021 0.92659 D2 -0.95300 -0.00001 0.00030 -0.00021 0.00009 -0.95292 D3 3.14152 -0.00000 0.00019 -0.00005 0.00014 -3.14152 D4 2.98052 -0.00000 0.00009 0.00003 0.00012 2.98064 D5 1.10113 -0.00001 0.00023 -0.00023 0.00000 1.10114 D6 -1.08753 -0.00001 0.00012 -0.00006 0.00006 -1.08747 D7 -1.14309 0.00002 0.00011 0.00019 0.00029 -1.14279 D8 -3.02247 0.00001 0.00025 -0.00007 0.00017 -3.02230 D9 1.07205 0.00001 0.00014 0.00009 0.00023 1.07228 D10 -0.96154 -0.00001 0.00012 -0.00007 0.00005 -0.96149 D11 0.97177 0.00001 0.00002 0.00026 0.00028 0.97205 D12 -3.13139 -0.00000 0.00009 0.00008 0.00017 -3.13122 D13 -3.02503 0.00001 0.00018 0.00012 0.00030 -3.02473 D14 -1.09173 0.00002 0.00008 0.00046 0.00054 -1.09119 D15 1.08831 0.00001 0.00015 0.00027 0.00042 1.08873 D16 1.12291 -0.00001 0.00024 -0.00005 0.00019 1.12310 D17 3.05621 0.00001 0.00013 0.00029 0.00042 3.05664 D18 -1.04694 0.00000 0.00020 0.00011 0.00031 -1.04663 D19 1.19847 -0.00000 0.00127 0.00009 0.00136 1.19982 D20 -3.02655 -0.00000 0.00124 0.00013 0.00137 -3.02518 D21 -0.91887 0.00000 0.00139 0.00014 0.00153 -0.91734 D22 3.03464 0.00000 0.00123 0.00001 0.00124 3.03587 D23 -1.19038 0.00001 0.00121 0.00005 0.00125 -1.18913 D24 0.91730 0.00001 0.00135 0.00006 0.00141 0.91871 D25 -1.04082 -0.00001 0.00120 -0.00001 0.00119 -1.03963 D26 1.01735 -0.00001 0.00117 0.00003 0.00120 1.01855 D27 3.12502 -0.00000 0.00132 0.00004 0.00136 3.12638 D28 2.94680 0.00001 0.00134 0.00030 0.00163 2.94843 D29 -1.27916 0.00001 0.00127 0.00034 0.00161 -1.27755 D30 0.81485 0.00001 0.00118 0.00043 0.00161 0.81646 D31 1.09573 -0.00000 0.00125 0.00034 0.00159 1.09733 D32 -3.13022 -0.00000 0.00119 0.00038 0.00157 -3.12865 D33 -1.03622 -0.00000 0.00110 0.00047 0.00157 -1.03464 D34 -1.10651 0.00000 0.00133 0.00025 0.00158 -1.10493 D35 0.95072 0.00000 0.00126 0.00029 0.00156 0.95227 D36 3.04472 0.00000 0.00117 0.00038 0.00156 3.04628 D37 -0.56354 0.00001 -0.00035 0.00003 -0.00032 -0.56386 D38 1.56713 0.00000 -0.00034 -0.00016 -0.00050 1.56663 D39 -2.63480 0.00000 -0.00039 0.00001 -0.00038 -2.63519 D40 1.27701 0.00000 -0.00024 -0.00007 -0.00031 1.27670 D41 -2.87550 -0.00001 -0.00023 -0.00027 -0.00050 -2.87599 D42 -0.79424 -0.00001 -0.00028 -0.00010 -0.00038 -0.79462 D43 -2.82164 0.00001 -0.00039 0.00014 -0.00025 -2.82189 D44 -0.69096 -0.00000 -0.00038 -0.00006 -0.00044 -0.69140 D45 1.39029 0.00000 -0.00043 0.00011 -0.00032 1.38997 D46 0.61195 -0.00001 -0.00050 0.00011 -0.00039 0.61156 D47 -1.48358 -0.00001 -0.00062 0.00008 -0.00055 -1.48413 D48 2.73710 -0.00000 -0.00070 0.00016 -0.00054 2.73656 D49 -1.25068 0.00000 -0.00047 0.00009 -0.00038 -1.25106 D50 2.93697 0.00000 -0.00058 0.00005 -0.00053 2.93644 D51 0.87447 0.00000 -0.00067 0.00014 -0.00052 0.87395 D52 2.84688 -0.00000 -0.00035 -0.00009 -0.00044 2.84643 D53 0.75134 -0.00000 -0.00047 -0.00012 -0.00060 0.75075 D54 -1.31116 0.00000 -0.00055 -0.00004 -0.00059 -1.31175 D55 -1.09466 -0.00000 0.00090 -0.00062 0.00028 -1.09438 D56 1.01967 -0.00000 0.00099 -0.00070 0.00029 1.01996 D57 3.10253 0.00000 0.00104 -0.00068 0.00036 3.10289 D58 1.02327 -0.00001 0.00091 -0.00071 0.00019 1.02346 D59 3.13760 -0.00001 0.00100 -0.00079 0.00020 3.13780 D60 -1.06273 -0.00001 0.00104 -0.00077 0.00027 -1.06245 D61 3.11358 0.00001 0.00067 -0.00033 0.00034 3.11392 D62 -1.05528 0.00001 0.00076 -0.00041 0.00035 -1.05493 D63 1.02758 0.00001 0.00081 -0.00039 0.00042 1.02800 D64 -0.04983 -0.00001 0.00040 -0.00006 0.00034 -0.04949 D65 2.03180 0.00000 0.00049 0.00003 0.00052 2.03232 D66 -2.16331 -0.00000 0.00052 -0.00008 0.00043 -2.16287 D67 -2.14559 0.00000 0.00042 0.00016 0.00058 -2.14501 D68 -0.06397 0.00001 0.00050 0.00025 0.00076 -0.06321 D69 2.02411 0.00001 0.00053 0.00014 0.00067 2.02478 D70 1.99719 -0.00000 0.00034 0.00009 0.00043 1.99762 D71 -2.20437 0.00001 0.00043 0.00018 0.00061 -2.20376 D72 -0.11629 0.00000 0.00046 0.00007 0.00052 -0.11577 D73 3.14049 0.00001 0.00035 0.00020 0.00055 3.14104 D74 -1.12145 -0.00000 0.00029 0.00002 0.00031 -1.12114 D75 1.04804 0.00000 0.00042 0.00002 0.00043 1.04847 D76 0.65552 0.00001 -0.00035 0.00008 -0.00026 0.65525 D77 -1.22798 0.00001 -0.00030 0.00009 -0.00021 -1.22820 D78 2.84474 0.00000 -0.00036 -0.00004 -0.00041 2.84434 D79 -1.39905 0.00001 -0.00041 0.00015 -0.00025 -1.39930 D80 3.00064 0.00001 -0.00036 0.00016 -0.00020 3.00043 D81 0.79018 0.00000 -0.00042 0.00003 -0.00040 0.78978 D82 2.77763 -0.00000 -0.00052 0.00018 -0.00035 2.77729 D83 0.89414 0.00001 -0.00048 0.00018 -0.00030 0.89384 D84 -1.31632 -0.00001 -0.00054 0.00005 -0.00049 -1.31681 D85 -0.62556 0.00000 -0.00035 -0.00011 -0.00047 -0.62603 D86 1.46539 -0.00000 -0.00049 -0.00022 -0.00071 1.46468 D87 -2.73289 -0.00000 -0.00040 -0.00020 -0.00060 -2.73349 D88 1.25486 -0.00001 -0.00037 -0.00007 -0.00044 1.25442 D89 -2.93737 -0.00001 -0.00051 -0.00018 -0.00068 -2.93806 D90 -0.85247 -0.00001 -0.00041 -0.00016 -0.00057 -0.85304 D91 -2.82117 0.00001 -0.00034 0.00005 -0.00028 -2.82146 D92 -0.73022 0.00000 -0.00048 -0.00005 -0.00053 -0.73075 D93 1.35468 0.00000 -0.00038 -0.00004 -0.00042 1.35427 D94 0.00073 0.00000 0.00054 -0.00001 0.00052 0.00125 D95 2.08221 0.00001 0.00067 0.00014 0.00081 2.08301 D96 -2.10840 0.00000 0.00075 -0.00000 0.00074 -2.10766 D97 -2.09116 0.00000 0.00076 0.00003 0.00079 -2.09036 D98 -0.00968 0.00001 0.00089 0.00019 0.00108 -0.00860 D99 2.08290 0.00001 0.00097 0.00004 0.00101 2.08391 D100 2.09535 0.00000 0.00055 0.00016 0.00071 2.09606 D101 -2.10635 0.00001 0.00068 0.00032 0.00099 -2.10536 D102 -0.01378 0.00001 0.00076 0.00017 0.00093 -0.01285 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002698 0.001800 NO RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-9.291043D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007612 -0.010745 -0.009250 2 6 0 -0.019010 0.012519 1.568726 3 6 0 1.491541 0.016424 1.944670 4 6 0 2.150498 -0.813506 0.797323 5 6 0 0.943488 -1.258702 -0.060038 6 6 0 0.168103 -2.307479 0.772310 7 6 0 -0.489663 -1.437386 1.887940 8 1 0 -1.582305 -1.500843 1.858619 9 1 0 -0.186343 -1.742059 2.896288 10 1 0 -0.582939 -2.828645 0.170306 11 1 0 0.837511 -3.074857 1.176844 12 1 0 1.218007 -1.599978 -1.064141 13 1 0 2.837431 -0.175396 0.231738 14 1 0 2.726436 -1.668567 1.170380 15 8 0 1.985323 1.355048 2.041765 16 1 0 2.924425 1.298798 2.277150 17 1 0 1.625790 -0.473043 2.921276 18 6 0 -0.836421 1.097356 2.257160 19 1 0 -0.452536 2.094787 2.025864 20 1 0 -1.888749 1.048675 1.952434 21 1 0 -0.803160 0.978388 3.347517 22 6 0 -1.369023 -0.244130 -0.662290 23 1 0 -2.021109 0.623198 -0.504311 24 1 0 -1.252517 -0.365666 -1.746533 25 1 0 -1.899002 -1.124236 -0.290540 26 6 0 0.598769 1.247707 -0.673860 27 1 0 0.758798 1.065915 -1.744706 28 1 0 -0.103561 2.086051 -0.590140 29 1 0 1.538054 1.574163 -0.228927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578372 0.000000 3 C 2.453688 1.556635 0.000000 4 C 2.426304 2.446252 1.561862 0.000000 5 C 1.560718 2.279315 2.438269 1.546008 0.000000 6 C 2.431374 2.460017 2.920007 2.482433 1.547242 7 C 2.425266 1.557446 2.458038 2.923888 2.424967 8 H 2.870045 2.195038 3.428998 3.941142 3.181117 9 H 3.387804 2.206573 2.610198 3.275468 3.201564 10 H 2.884710 3.216490 3.942873 3.453348 2.201762 11 H 3.388855 3.227862 3.251665 2.642287 2.199893 12 H 2.259096 3.326010 3.426443 2.225562 1.095469 13 H 2.844831 3.159447 2.186858 1.094965 2.201296 14 H 3.395867 3.243795 2.227933 1.096360 2.204727 15 O 3.159651 2.458353 1.430092 2.505703 3.512077 16 H 3.930691 3.289406 1.951457 2.692709 3.990910 17 H 3.379379 2.184155 1.100618 2.214139 3.157694 18 C 2.660243 1.522818 2.585628 3.834607 3.753464 19 H 2.964235 2.175490 2.847037 4.091854 4.188765 20 H 2.926902 2.171813 3.534397 4.595380 4.170802 21 H 3.592161 2.170689 2.856398 4.294004 4.434724 22 C 1.541445 2.620273 3.879040 3.852491 2.596106 23 H 2.182355 2.945982 4.324857 4.600073 3.539457 24 H 2.175326 3.557457 4.615281 4.272268 2.909333 25 H 2.225794 2.878098 4.218180 4.204575 2.854989 26 C 1.541063 2.633730 3.028168 2.969991 2.603401 27 H 2.176071 3.562788 3.905104 3.454123 2.876814 28 H 2.178610 2.994559 3.640463 3.925973 3.544670 29 H 2.214146 2.845125 2.674554 2.670064 2.899509 6 7 8 9 10 6 C 0.000000 7 C 1.560239 0.000000 8 H 2.212387 1.094876 0.000000 9 H 2.226346 1.096173 1.756033 0.000000 10 H 1.094571 2.212366 2.369006 2.961238 0.000000 11 H 1.095731 2.224491 2.966116 2.404395 1.758243 12 H 2.230562 3.414286 4.048962 4.204448 2.505372 13 H 3.458802 3.924943 4.892608 4.324057 4.329253 14 H 2.666784 3.303275 4.366583 3.386509 3.646627 15 O 4.281111 3.734556 4.573579 3.877940 5.253724 16 H 4.781955 4.392515 5.322009 4.393976 5.811728 17 H 3.179318 2.544186 3.532349 2.212432 4.242072 18 C 3.847954 2.584857 2.732364 2.982174 4.453391 19 H 4.619149 3.535060 3.772651 3.943334 5.263105 20 H 4.109392 2.853436 2.569581 3.402534 4.462592 21 H 4.286253 2.839826 2.995074 2.825757 4.963533 22 C 2.945885 2.949712 2.824853 4.038068 2.826811 23 H 3.874439 3.509159 3.207419 4.530439 3.799823 24 H 3.483298 3.865219 3.794009 4.958525 3.192001 25 H 2.608186 2.613441 2.204771 3.670256 2.202138 26 C 3.862154 3.867458 4.327246 4.722400 4.327320 27 H 4.250186 4.584897 5.005293 5.506072 4.542590 28 H 4.607947 4.324877 4.587909 5.178461 4.996230 29 H 4.236318 4.202640 4.852849 4.872150 4.903337 11 12 13 14 15 11 H 0.000000 12 H 2.709624 0.000000 13 H 3.646887 2.516201 0.000000 14 H 2.354937 2.696877 1.767182 0.000000 15 O 4.657212 4.355181 2.518839 3.232772 0.000000 16 H 4.969381 4.741201 2.522802 3.173231 0.969786 17 H 3.230149 4.161708 2.964841 2.388794 2.060272 18 C 4.623472 4.746296 4.383996 4.639545 2.841661 19 H 5.395394 5.098051 4.381381 5.000055 2.547670 20 H 5.003753 5.076122 5.176477 5.412480 3.887193 21 H 4.881846 5.495071 4.928813 4.919791 3.102015 22 C 4.032892 2.948310 4.300960 4.707492 4.595750 23 H 4.967253 3.968348 4.978446 5.531361 4.803083 24 H 4.500452 2.844762 4.547244 5.102744 5.272160 25 H 3.666967 3.246618 4.858690 4.881112 5.164734 26 C 4.708149 2.940253 2.803023 4.053745 3.051012 27 H 5.068298 2.789449 3.125364 4.454966 3.990655 28 H 5.535596 3.944366 3.799876 5.020505 3.438710 29 H 4.907173 3.297754 2.227453 3.726341 2.324673 16 17 18 19 20 16 H 0.000000 17 H 2.289273 0.000000 18 C 3.766291 2.994944 0.000000 19 H 3.478594 3.422711 1.093496 0.000000 20 H 4.830595 3.950476 1.096641 1.778327 0.000000 21 H 3.891432 2.861491 1.097332 1.765233 1.769095 22 C 5.427212 4.675815 3.256752 3.679218 2.962809 23 H 5.714129 5.122135 3.042044 3.320810 2.496828 24 H 6.033847 5.484945 4.282888 4.574361 4.010923 25 H 5.977422 4.812897 3.543349 4.221386 3.122912 26 C 3.757626 4.115915 3.266995 3.018492 3.622814 27 H 4.573784 4.989134 4.308206 4.091834 4.547378 28 H 4.243798 4.676501 3.101889 2.639193 3.275321 29 H 2.877199 3.757995 3.470750 3.052471 4.096028 21 22 23 24 25 21 H 0.000000 22 C 4.230047 0.000000 23 H 4.055384 1.096554 0.000000 24 H 5.287508 1.097236 1.764001 0.000000 25 H 4.342506 1.092548 1.764690 1.764450 0.000000 26 C 4.267248 2.469396 2.698614 2.679713 3.465820 27 H 5.327110 2.723135 3.076111 2.468768 3.738349 28 H 4.149879 2.652610 2.413357 2.944191 3.690434 29 H 4.315922 3.456166 3.694294 3.722009 4.370183 26 27 28 29 26 C 0.000000 27 H 1.097893 0.000000 28 H 1.096857 1.765605 0.000000 29 H 1.089401 1.778522 1.757101 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659813 -0.566833 -0.505350 2 6 0 -0.194963 -0.202692 0.770588 3 6 0 -1.361460 0.642952 0.181280 4 6 0 -0.700984 1.371664 -1.032047 5 6 0 0.776433 0.922443 -0.957340 6 6 0 1.390469 1.614015 0.283082 7 6 0 0.724500 0.844626 1.465821 8 1 0 1.469422 0.344204 2.093055 9 1 0 0.149795 1.502216 2.128304 10 1 0 2.480802 1.519691 0.302097 11 1 0 1.165299 2.686248 0.298568 12 1 0 1.335524 1.090042 -1.884368 13 1 0 -1.179084 1.043467 -1.960840 14 1 0 -0.801604 2.462001 -0.976867 15 8 0 -2.461275 -0.195888 -0.181927 16 1 0 -3.155245 0.378913 -0.540389 17 1 0 -1.710247 1.361340 0.938661 18 6 0 -0.644592 -1.337253 1.681400 19 1 0 -1.308939 -2.030655 1.158360 20 1 0 0.216536 -1.899033 2.062822 21 1 0 -1.194078 -0.947877 2.547765 22 6 0 2.017760 -1.225004 -0.190956 23 1 0 1.870980 -2.230031 0.222333 24 1 0 2.600502 -1.338650 -1.113683 25 1 0 2.634206 -0.666522 0.517389 26 6 0 -0.043331 -1.482076 -1.526523 27 1 0 0.537473 -1.520661 -2.457408 28 1 0 -0.101890 -2.506833 -1.139819 29 1 0 -1.061111 -1.171800 -1.760292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3898574 1.1567110 1.0832093 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.2444671196 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.37D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556354/Gau-19245.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 -0.000142 0.000212 Ang= -0.03 deg. 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. SCF Done: E(RB3LYP) = -467.114568512 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0097 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 0.000009087 -0.000007330 0.000004285 2 6 -0.000008059 0.000010059 0.000007597 3 6 -0.000021706 -0.000012419 0.000003277 4 6 -0.000004687 -0.000000424 -0.000005204 5 6 -0.000007141 -0.000001402 -0.000002583 6 6 0.000019617 0.000019444 -0.000005224 7 6 0.000009295 -0.000003796 0.000004413 8 1 0.000001519 0.000003081 0.000010823 9 1 0.000004112 0.000001891 0.000008479 10 1 0.000000265 0.000000740 -0.000005268 11 1 -0.000000372 -0.000003841 0.000002669 12 1 0.000004319 -0.000003625 -0.000007828 13 1 0.000001698 -0.000004900 -0.000004583 14 1 -0.000000656 -0.000004203 -0.000001212 15 8 0.000013398 0.000000953 0.000006763 16 1 -0.000010874 0.000001586 -0.000002372 17 1 0.000002649 0.000002019 0.000001829 18 6 0.000003892 -0.000004308 0.000000426 19 1 0.000002120 0.000001652 -0.000000947 20 1 -0.000002180 0.000003666 0.000002317 21 1 -0.000005577 0.000000476 0.000003597 22 6 0.000001799 0.000005553 -0.000002712 23 1 0.000002551 0.000001860 0.000001588 24 1 -0.000002645 -0.000001409 -0.000002255 25 1 -0.000001080 0.000001679 -0.000002411 26 6 -0.000009742 -0.000006266 -0.000007351 27 1 -0.000000628 -0.000003181 -0.000004669 28 1 0.000000683 0.000001262 -0.000000212 29 1 -0.000001657 0.000001185 -0.000003232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021706 RMS 0.000006119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023863 RMS 0.000004594 Search for a local minimum. Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -5.93D-08 DEPred=-9.29D-08 R= 6.38D-01 Trust test= 6.38D-01 RLast= 7.65D-03 DXMaxT set to 7.04D-01 ITU= 0 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00126 0.00233 0.00247 0.00372 0.00416 Eigenvalues --- 0.00853 0.02209 0.02612 0.02917 0.03340 Eigenvalues --- 0.03586 0.03879 0.04355 0.04483 0.04831 Eigenvalues --- 0.05029 0.05082 0.05179 0.05265 0.05390 Eigenvalues --- 0.05453 0.05473 0.05569 0.05597 0.05651 Eigenvalues --- 0.05993 0.06213 0.06305 0.06766 0.06861 Eigenvalues --- 0.06924 0.07231 0.07867 0.08414 0.09273 Eigenvalues --- 0.09565 0.10559 0.11315 0.12419 0.14921 Eigenvalues --- 0.15380 0.15858 0.16000 0.16000 0.16001 Eigenvalues --- 0.16036 0.16088 0.16140 0.16284 0.16461 Eigenvalues --- 0.17870 0.23930 0.24992 0.25526 0.25700 Eigenvalues --- 0.26018 0.27920 0.27969 0.28256 0.29043 Eigenvalues --- 0.29131 0.30584 0.31731 0.32040 0.32069 Eigenvalues --- 0.32115 0.32131 0.32154 0.32178 0.32211 Eigenvalues --- 0.32230 0.32238 0.32269 0.32281 0.32347 Eigenvalues --- 0.32464 0.32932 0.33490 0.34834 0.43739 Eigenvalues --- 0.58693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.90090270D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23197 -0.02469 -0.23209 -0.09126 0.23544 RFO-DIIS coefs: -0.09596 -0.02335 0.00152 -0.00158 0.00000 Iteration 1 RMS(Cart)= 0.00022203 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98269 0.00002 -0.00001 0.00006 0.00005 2.98274 R2 2.94933 0.00000 -0.00003 -0.00000 -0.00003 2.94930 R3 2.91291 -0.00000 0.00005 -0.00004 0.00001 2.91292 R4 2.91219 -0.00000 -0.00003 0.00001 -0.00001 2.91217 R5 2.94161 -0.00001 -0.00002 -0.00001 -0.00004 2.94158 R6 2.94315 -0.00001 0.00008 -0.00005 0.00003 2.94317 R7 2.87771 0.00000 0.00002 -0.00002 0.00000 2.87771 R8 2.95149 0.00001 0.00009 -0.00002 0.00006 2.95155 R9 2.70248 0.00000 -0.00001 -0.00001 -0.00002 2.70247 R10 2.07987 0.00000 0.00006 -0.00005 0.00000 2.07987 R11 2.92153 -0.00001 -0.00005 0.00004 -0.00001 2.92152 R12 2.06918 0.00000 0.00000 -0.00000 0.00000 2.06918 R13 2.07182 0.00000 0.00007 -0.00006 0.00001 2.07183 R14 2.92386 -0.00002 -0.00009 0.00001 -0.00008 2.92378 R15 2.07014 0.00001 0.00010 -0.00007 0.00003 2.07017 R16 2.94843 0.00001 0.00003 -0.00000 0.00003 2.94845 R17 2.06844 0.00000 0.00007 -0.00006 0.00001 2.06845 R18 2.07063 0.00000 0.00002 -0.00001 0.00001 2.07064 R19 2.06902 -0.00000 0.00003 -0.00002 0.00000 2.06902 R20 2.07147 0.00001 0.00005 -0.00002 0.00002 2.07149 R21 1.83263 -0.00001 -0.00005 0.00002 -0.00002 1.83261 R22 2.06641 0.00000 0.00008 -0.00007 0.00001 2.06642 R23 2.07235 0.00000 0.00001 -0.00001 0.00001 2.07236 R24 2.07366 0.00000 0.00008 -0.00007 0.00001 2.07367 R25 2.07219 -0.00000 0.00005 -0.00005 0.00000 2.07219 R26 2.07348 0.00000 0.00004 -0.00003 0.00001 2.07348 R27 2.06462 -0.00000 -0.00001 0.00001 -0.00000 2.06461 R28 2.07472 0.00000 0.00002 -0.00001 0.00001 2.07473 R29 2.07276 0.00000 0.00007 -0.00007 0.00000 2.07276 R30 2.05867 -0.00000 0.00001 -0.00001 0.00000 2.05867 A1 1.62526 -0.00000 0.00005 -0.00001 0.00004 1.62529 A2 1.99404 0.00000 -0.00011 0.00008 -0.00004 1.99400 A3 2.01041 0.00001 0.00008 0.00004 0.00012 2.01053 A4 1.98305 0.00001 0.00008 -0.00002 0.00006 1.98311 A5 1.99205 -0.00000 -0.00008 0.00002 -0.00007 1.99199 A6 1.85826 -0.00001 -0.00001 -0.00008 -0.00009 1.85817 A7 1.79786 0.00000 -0.00005 0.00004 -0.00002 1.79784 A8 1.76836 0.00000 0.00002 0.00003 0.00005 1.76841 A9 2.06181 -0.00000 -0.00001 0.00004 0.00003 2.06184 A10 1.81943 -0.00001 -0.00008 -0.00006 -0.00014 1.81929 A11 1.99316 0.00000 0.00003 0.00001 0.00004 1.99319 A12 1.99142 0.00000 0.00007 -0.00005 0.00002 1.99144 A13 1.80356 0.00000 -0.00002 0.00001 -0.00001 1.80355 A14 1.93243 0.00000 -0.00002 0.00002 0.00000 1.93243 A15 1.90874 -0.00000 -0.00005 0.00007 0.00003 1.90877 A16 1.98404 0.00000 0.00004 -0.00004 0.00000 1.98405 A17 1.94342 0.00000 0.00004 -0.00002 0.00002 1.94343 A18 1.89011 -0.00000 0.00001 -0.00004 -0.00003 1.89008 A19 1.80391 0.00000 0.00003 0.00001 0.00003 1.80394 A20 1.91183 0.00000 -0.00004 0.00008 0.00004 1.91187 A21 1.96719 -0.00000 0.00002 -0.00004 -0.00002 1.96717 A22 1.95105 -0.00000 0.00004 -0.00002 0.00002 1.95107 A23 1.95438 -0.00000 -0.00009 0.00003 -0.00006 1.95432 A24 1.87623 -0.00000 0.00005 -0.00005 -0.00001 1.87622 A25 1.79246 0.00000 -0.00001 0.00002 0.00002 1.79248 A26 1.79670 0.00000 0.00004 -0.00007 -0.00003 1.79668 A27 2.01440 -0.00000 -0.00003 0.00005 0.00002 2.01442 A28 1.86306 -0.00001 -0.00001 -0.00003 -0.00004 1.86302 A29 1.98491 0.00000 -0.00003 0.00002 -0.00001 1.98490 A30 1.99051 0.00000 0.00004 -0.00001 0.00003 1.99054 A31 1.79048 0.00001 -0.00003 0.00005 0.00003 1.79051 A32 1.95059 -0.00001 -0.00017 0.00008 -0.00009 1.95051 A33 1.94675 -0.00000 0.00007 -0.00002 0.00005 1.94681 A34 1.94929 0.00000 0.00003 -0.00003 0.00000 1.94929 A35 1.96505 -0.00000 0.00003 -0.00004 -0.00000 1.96505 A36 1.86375 0.00000 0.00005 -0.00005 0.00001 1.86376 A37 1.81853 -0.00001 0.00004 -0.00004 0.00000 1.81853 A38 1.92842 -0.00000 0.00014 -0.00009 0.00005 1.92847 A39 1.94300 -0.00000 -0.00016 0.00008 -0.00008 1.94292 A40 1.94900 0.00000 0.00005 0.00003 0.00008 1.94908 A41 1.96719 0.00000 -0.00003 0.00002 -0.00001 1.96718 A42 1.85946 -0.00000 -0.00004 -0.00000 -0.00004 1.85942 A43 1.87187 0.00000 0.00008 -0.00007 0.00001 1.87188 A44 1.94522 -0.00000 -0.00000 -0.00002 -0.00003 1.94520 A45 1.93675 0.00000 0.00001 0.00002 0.00003 1.93678 A46 1.93446 0.00001 0.00004 0.00000 0.00004 1.93450 A47 1.89504 -0.00000 -0.00003 0.00001 -0.00001 1.89503 A48 1.87384 -0.00000 -0.00002 0.00002 0.00000 1.87384 A49 1.87589 -0.00001 -0.00001 -0.00003 -0.00004 1.87585 A50 1.92868 -0.00001 -0.00011 0.00004 -0.00007 1.92861 A51 1.91833 0.00000 0.00004 -0.00001 0.00003 1.91836 A52 1.99438 0.00001 -0.00003 0.00005 0.00002 1.99440 A53 1.86828 0.00000 0.00003 -0.00003 0.00000 1.86828 A54 1.87515 0.00000 0.00002 -0.00001 0.00001 1.87516 A55 1.87393 -0.00000 0.00006 -0.00005 0.00001 1.87394 A56 1.91914 -0.00000 -0.00009 0.00004 -0.00005 1.91909 A57 1.92368 0.00000 0.00004 -0.00002 0.00003 1.92371 A58 1.98157 0.00000 -0.00005 0.00007 0.00002 1.98159 A59 1.86956 0.00000 0.00001 -0.00000 0.00001 1.86956 A60 1.89896 -0.00000 0.00006 -0.00005 0.00000 1.89896 A61 1.86697 -0.00000 0.00004 -0.00005 -0.00001 1.86696 D1 0.92659 -0.00001 0.00008 -0.00006 0.00002 0.92661 D2 -0.95292 0.00001 0.00017 -0.00001 0.00016 -0.95276 D3 -3.14152 -0.00000 0.00007 0.00000 0.00007 -3.14145 D4 2.98064 0.00000 0.00016 -0.00006 0.00009 2.98073 D5 1.10114 0.00001 0.00025 -0.00002 0.00023 1.10137 D6 -1.08747 0.00001 0.00015 -0.00000 0.00014 -1.08733 D7 -1.14279 -0.00001 0.00012 -0.00008 0.00004 -1.14275 D8 -3.02230 0.00000 0.00021 -0.00004 0.00018 -3.02212 D9 1.07228 -0.00000 0.00011 -0.00002 0.00009 1.07237 D10 -0.96149 0.00000 0.00002 0.00005 0.00008 -0.96141 D11 0.97205 -0.00001 0.00002 0.00001 0.00003 0.97208 D12 -3.13122 -0.00000 0.00008 -0.00002 0.00006 -3.13116 D13 -3.02473 0.00000 0.00011 -0.00002 0.00008 -3.02465 D14 -1.09119 -0.00001 0.00010 -0.00007 0.00004 -1.09115 D15 1.08873 -0.00000 0.00017 -0.00010 0.00007 1.08879 D16 1.12310 0.00001 0.00011 0.00010 0.00021 1.12331 D17 3.05664 0.00000 0.00011 0.00005 0.00017 3.05680 D18 -1.04663 0.00001 0.00017 0.00002 0.00020 -1.04644 D19 1.19982 0.00000 0.00024 0.00010 0.00034 1.20016 D20 -3.02518 0.00000 0.00023 0.00009 0.00032 -3.02487 D21 -0.91734 0.00000 0.00032 0.00005 0.00037 -0.91698 D22 3.03587 0.00000 0.00027 0.00012 0.00040 3.03627 D23 -1.18913 0.00000 0.00027 0.00011 0.00037 -1.18876 D24 0.91871 0.00000 0.00035 0.00007 0.00043 0.91913 D25 -1.03963 -0.00000 0.00022 0.00006 0.00028 -1.03935 D26 1.01855 -0.00000 0.00021 0.00005 0.00026 1.01881 D27 3.12638 -0.00000 0.00030 0.00001 0.00031 3.12670 D28 2.94843 0.00000 0.00029 -0.00005 0.00024 2.94867 D29 -1.27755 0.00000 0.00027 -0.00003 0.00023 -1.27731 D30 0.81646 0.00000 0.00032 -0.00006 0.00025 0.81672 D31 1.09733 -0.00000 0.00024 -0.00007 0.00016 1.09749 D32 -3.12865 -0.00000 0.00022 -0.00006 0.00016 -3.12849 D33 -1.03464 -0.00000 0.00026 -0.00009 0.00018 -1.03446 D34 -1.10493 0.00000 0.00019 0.00001 0.00020 -1.10473 D35 0.95227 0.00000 0.00017 0.00003 0.00020 0.95247 D36 3.04628 0.00000 0.00022 -0.00000 0.00022 3.04650 D37 -0.56386 0.00000 -0.00013 0.00005 -0.00008 -0.56394 D38 1.56663 0.00000 -0.00011 0.00002 -0.00008 1.56654 D39 -2.63519 0.00000 -0.00014 0.00004 -0.00011 -2.63529 D40 1.27670 0.00000 -0.00015 0.00008 -0.00008 1.27663 D41 -2.87599 0.00000 -0.00013 0.00005 -0.00008 -2.87607 D42 -0.79462 0.00000 -0.00016 0.00006 -0.00010 -0.79472 D43 -2.82189 0.00000 -0.00010 -0.00003 -0.00013 -2.82202 D44 -0.69140 0.00000 -0.00008 -0.00005 -0.00013 -0.69153 D45 1.38997 -0.00000 -0.00011 -0.00004 -0.00015 1.38982 D46 0.61156 -0.00000 -0.00024 -0.00007 -0.00031 0.61125 D47 -1.48413 -0.00001 -0.00040 -0.00004 -0.00043 -1.48456 D48 2.73656 -0.00000 -0.00034 -0.00002 -0.00037 2.73620 D49 -1.25106 -0.00000 -0.00016 -0.00010 -0.00026 -1.25132 D50 2.93644 -0.00000 -0.00032 -0.00007 -0.00039 2.93605 D51 0.87395 -0.00000 -0.00027 -0.00005 -0.00032 0.87363 D52 2.84643 -0.00000 -0.00019 -0.00003 -0.00022 2.84621 D53 0.75075 -0.00000 -0.00035 0.00000 -0.00035 0.75040 D54 -1.31175 0.00000 -0.00030 0.00002 -0.00028 -1.31203 D55 -1.09438 0.00000 -0.00020 -0.00011 -0.00031 -1.09469 D56 1.01996 -0.00000 -0.00022 -0.00010 -0.00032 1.01964 D57 3.10289 -0.00000 -0.00020 -0.00011 -0.00032 3.10257 D58 1.02346 0.00000 -0.00026 -0.00002 -0.00028 1.02318 D59 3.13780 0.00000 -0.00028 -0.00001 -0.00029 3.13751 D60 -1.06245 0.00000 -0.00026 -0.00003 -0.00029 -1.06274 D61 3.11392 -0.00001 -0.00028 -0.00014 -0.00042 3.11350 D62 -1.05493 -0.00001 -0.00030 -0.00013 -0.00043 -1.05536 D63 1.02800 -0.00001 -0.00028 -0.00015 -0.00043 1.02757 D64 -0.04949 -0.00000 0.00016 -0.00002 0.00014 -0.04935 D65 2.03232 0.00000 0.00020 -0.00000 0.00020 2.03251 D66 -2.16287 0.00000 0.00024 -0.00004 0.00020 -2.16267 D67 -2.14501 -0.00000 0.00018 -0.00004 0.00014 -2.14487 D68 -0.06321 -0.00000 0.00022 -0.00002 0.00020 -0.06301 D69 2.02478 0.00000 0.00026 -0.00006 0.00021 2.02499 D70 1.99762 0.00000 0.00011 0.00006 0.00017 1.99779 D71 -2.20376 0.00000 0.00015 0.00008 0.00023 -2.20353 D72 -0.11577 0.00000 0.00019 0.00004 0.00024 -0.11553 D73 3.14104 -0.00000 -0.00030 0.00004 -0.00027 3.14077 D74 -1.12114 -0.00000 -0.00032 0.00004 -0.00028 -1.12142 D75 1.04847 -0.00000 -0.00024 -0.00004 -0.00028 1.04819 D76 0.65525 0.00000 -0.00014 0.00000 -0.00014 0.65512 D77 -1.22820 0.00000 -0.00017 0.00007 -0.00010 -1.22830 D78 2.84434 0.00000 -0.00019 0.00009 -0.00010 2.84423 D79 -1.39930 -0.00000 -0.00012 -0.00009 -0.00021 -1.39951 D80 3.00043 -0.00000 -0.00016 -0.00002 -0.00018 3.00026 D81 0.78978 -0.00000 -0.00018 0.00000 -0.00018 0.78960 D82 2.77729 0.00000 -0.00014 -0.00003 -0.00017 2.77712 D83 0.89384 -0.00000 -0.00018 0.00005 -0.00014 0.89371 D84 -1.31681 0.00000 -0.00020 0.00006 -0.00014 -1.31695 D85 -0.62603 -0.00000 -0.00013 -0.00009 -0.00022 -0.62624 D86 1.46468 0.00000 -0.00019 -0.00005 -0.00024 1.46444 D87 -2.73349 -0.00000 -0.00019 -0.00007 -0.00026 -2.73374 D88 1.25442 0.00000 -0.00013 -0.00010 -0.00022 1.25420 D89 -2.93806 0.00000 -0.00018 -0.00006 -0.00025 -2.93830 D90 -0.85304 0.00000 -0.00018 -0.00008 -0.00026 -0.85330 D91 -2.82146 -0.00000 -0.00015 -0.00009 -0.00024 -2.82170 D92 -0.73075 -0.00000 -0.00021 -0.00006 -0.00027 -0.73102 D93 1.35427 -0.00000 -0.00021 -0.00007 -0.00028 1.35398 D94 0.00125 -0.00000 0.00021 0.00009 0.00031 0.00156 D95 2.08301 -0.00000 0.00044 -0.00003 0.00041 2.08343 D96 -2.10766 0.00000 0.00040 0.00001 0.00041 -2.10725 D97 -2.09036 0.00000 0.00041 -0.00002 0.00039 -2.08997 D98 -0.00860 0.00000 0.00064 -0.00014 0.00050 -0.00810 D99 2.08391 0.00000 0.00060 -0.00010 0.00050 2.08441 D100 2.09606 0.00000 0.00030 0.00009 0.00038 2.09645 D101 -2.10536 0.00000 0.00052 -0.00003 0.00049 -2.10487 D102 -0.01285 0.00000 0.00049 0.00000 0.00049 -0.01236 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001160 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-2.285098D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5784 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5607 -DE/DX = 0.0 ! ! R3 R(1,22) 1.5414 -DE/DX = 0.0 ! ! R4 R(1,26) 1.5411 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5566 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5574 -DE/DX = 0.0 ! ! R7 R(2,18) 1.5228 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5619 -DE/DX = 0.0 ! ! R9 R(3,15) 1.4301 -DE/DX = 0.0 ! ! R10 R(3,17) 1.1006 -DE/DX = 0.0 ! ! R11 R(4,5) 1.546 -DE/DX = 0.0 ! ! R12 R(4,13) 1.095 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5472 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0955 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5602 -DE/DX = 0.0 ! ! R17 R(6,10) 1.0946 -DE/DX = 0.0 ! ! R18 R(6,11) 1.0957 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0949 -DE/DX = 0.0 ! ! R20 R(7,9) 1.0962 -DE/DX = 0.0 ! ! R21 R(15,16) 0.9698 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0935 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0966 -DE/DX = 0.0 ! ! R24 R(18,21) 1.0973 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0966 -DE/DX = 0.0 ! ! R26 R(22,24) 1.0972 -DE/DX = 0.0 ! ! R27 R(22,25) 1.0925 -DE/DX = 0.0 ! ! R28 R(26,27) 1.0979 -DE/DX = 0.0 ! ! R29 R(26,28) 1.0969 -DE/DX = 0.0 ! ! R30 R(26,29) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,5) 93.1203 -DE/DX = 0.0 ! ! A2 A(2,1,22) 114.2498 -DE/DX = 0.0 ! ! A3 A(2,1,26) 115.1882 -DE/DX = 0.0 ! ! A4 A(5,1,22) 113.6206 -DE/DX = 0.0 ! ! A5 A(5,1,26) 114.1362 -DE/DX = 0.0 ! ! A6 A(22,1,26) 106.4705 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.0099 -DE/DX = 0.0 ! ! A8 A(1,2,7) 101.3197 -DE/DX = 0.0 ! ! A9 A(1,2,18) 118.133 -DE/DX = 0.0 ! ! A10 A(3,2,7) 104.2459 -DE/DX = 0.0 ! ! A11 A(3,2,18) 114.1995 -DE/DX = 0.0 ! ! A12 A(7,2,18) 114.0999 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.3364 -DE/DX = 0.0 ! ! A14 A(2,3,15) 110.7201 -DE/DX = 0.0 ! ! A15 A(2,3,17) 109.3628 -DE/DX = 0.0 ! ! A16 A(4,3,15) 113.6774 -DE/DX = 0.0 ! ! A17 A(4,3,17) 111.3496 -DE/DX = 0.0 ! ! A18 A(15,3,17) 108.2953 -DE/DX = 0.0 ! ! A19 A(3,4,5) 103.3564 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.54 -DE/DX = 0.0 ! ! A21 A(3,4,14) 112.7117 -DE/DX = 0.0 ! ! A22 A(5,4,13) 111.7871 -DE/DX = 0.0 ! ! A23 A(5,4,14) 111.9776 -DE/DX = 0.0 ! ! A24 A(13,4,14) 107.5 -DE/DX = 0.0 ! ! A25 A(1,5,4) 102.7005 -DE/DX = 0.0 ! ! A26 A(1,5,6) 102.9435 -DE/DX = 0.0 ! ! A27 A(1,5,12) 115.4167 -DE/DX = 0.0 ! ! A28 A(4,5,6) 106.7452 -DE/DX = 0.0 ! ! A29 A(4,5,12) 113.7268 -DE/DX = 0.0 ! ! A30 A(6,5,12) 114.048 -DE/DX = 0.0 ! ! A31 A(5,6,7) 102.587 -DE/DX = 0.0 ! ! A32 A(5,6,10) 111.7607 -DE/DX = 0.0 ! ! A33 A(5,6,11) 111.5407 -DE/DX = 0.0 ! ! A34 A(7,6,10) 111.6861 -DE/DX = 0.0 ! ! A35 A(7,6,11) 112.5891 -DE/DX = 0.0 ! ! A36 A(10,6,11) 106.7851 -DE/DX = 0.0 ! ! A37 A(2,7,6) 104.194 -DE/DX = 0.0 ! ! A38 A(2,7,8) 110.4901 -DE/DX = 0.0 ! ! A39 A(2,7,9) 111.3257 -DE/DX = 0.0 ! ! A40 A(6,7,8) 111.6694 -DE/DX = 0.0 ! ! A41 A(6,7,9) 112.7118 -DE/DX = 0.0 ! ! A42 A(8,7,9) 106.5391 -DE/DX = 0.0 ! ! A43 A(3,15,16) 107.25 -DE/DX = 0.0 ! ! A44 A(2,18,19) 111.453 -DE/DX = 0.0 ! ! A45 A(2,18,20) 110.9677 -DE/DX = 0.0 ! ! A46 A(2,18,21) 110.8364 -DE/DX = 0.0 ! ! A47 A(19,18,20) 108.5778 -DE/DX = 0.0 ! ! A48 A(19,18,21) 107.3631 -DE/DX = 0.0 ! ! A49 A(20,18,21) 107.4804 -DE/DX = 0.0 ! ! A50 A(1,22,23) 110.5054 -DE/DX = 0.0 ! ! A51 A(1,22,24) 109.9122 -DE/DX = 0.0 ! ! A52 A(1,22,25) 114.2698 -DE/DX = 0.0 ! ! A53 A(23,22,24) 107.0446 -DE/DX = 0.0 ! ! A54 A(23,22,25) 107.438 -DE/DX = 0.0 ! ! A55 A(24,22,25) 107.3681 -DE/DX = 0.0 ! ! A56 A(1,26,27) 109.9585 -DE/DX = 0.0 ! ! A57 A(1,26,28) 110.2188 -DE/DX = 0.0 ! ! A58 A(1,26,29) 113.5355 -DE/DX = 0.0 ! ! A59 A(27,26,28) 107.1177 -DE/DX = 0.0 ! ! A60 A(27,26,29) 108.8023 -DE/DX = 0.0 ! ! A61 A(28,26,29) 106.9697 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 53.0896 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -54.5981 -DE/DX = 0.0 ! ! D3 D(5,1,2,18) -179.9961 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 170.7781 -DE/DX = 0.0 ! ! D5 D(22,1,2,7) 63.0904 -DE/DX = 0.0 ! ! D6 D(22,1,2,18) -62.3076 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -65.4772 -DE/DX = 0.0 ! ! D8 D(26,1,2,7) -173.1649 -DE/DX = 0.0 ! ! D9 D(26,1,2,18) 61.4371 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -55.0893 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 55.6942 -DE/DX = 0.0 ! ! D12 D(2,1,5,12) -179.4057 -DE/DX = 0.0 ! ! D13 D(22,1,5,4) -173.3041 -DE/DX = 0.0 ! ! D14 D(22,1,5,6) -62.5206 -DE/DX = 0.0 ! ! D15 D(22,1,5,12) 62.3794 -DE/DX = 0.0 ! ! D16 D(26,1,5,4) 64.3488 -DE/DX = 0.0 ! ! D17 D(26,1,5,6) 175.1323 -DE/DX = 0.0 ! ! D18 D(26,1,5,12) -59.9676 -DE/DX = 0.0 ! ! D19 D(2,1,22,23) 68.7448 -DE/DX = 0.0 ! ! D20 D(2,1,22,24) -173.3302 -DE/DX = 0.0 ! ! D21 D(2,1,22,25) -52.56 -DE/DX = 0.0 ! ! D22 D(5,1,22,23) 173.9428 -DE/DX = 0.0 ! ! D23 D(5,1,22,24) -68.1322 -DE/DX = 0.0 ! ! D24 D(5,1,22,25) 52.638 -DE/DX = 0.0 ! ! D25 D(26,1,22,23) -59.5666 -DE/DX = 0.0 ! ! D26 D(26,1,22,24) 58.3584 -DE/DX = 0.0 ! ! D27 D(26,1,22,25) 179.1287 -DE/DX = 0.0 ! ! D28 D(2,1,26,27) 168.9328 -DE/DX = 0.0 ! ! D29 D(2,1,26,28) -73.198 -DE/DX = 0.0 ! ! D30 D(2,1,26,29) 46.7799 -DE/DX = 0.0 ! ! D31 D(5,1,26,27) 62.8723 -DE/DX = 0.0 ! ! D32 D(5,1,26,28) -179.2585 -DE/DX = 0.0 ! ! D33 D(5,1,26,29) -59.2806 -DE/DX = 0.0 ! ! D34 D(22,1,26,27) -63.3081 -DE/DX = 0.0 ! ! D35 D(22,1,26,28) 54.5611 -DE/DX = 0.0 ! ! D36 D(22,1,26,29) 174.5391 -DE/DX = 0.0 ! ! D37 D(1,2,3,4) -32.307 -DE/DX = 0.0 ! ! D38 D(1,2,3,15) 89.7613 -DE/DX = 0.0 ! ! D39 D(1,2,3,17) -150.985 -DE/DX = 0.0 ! ! D40 D(7,2,3,4) 73.1496 -DE/DX = 0.0 ! ! D41 D(7,2,3,15) -164.7821 -DE/DX = 0.0 ! ! D42 D(7,2,3,17) -45.5284 -DE/DX = 0.0 ! ! D43 D(18,2,3,4) -161.6826 -DE/DX = 0.0 ! ! D44 D(18,2,3,15) -39.6144 -DE/DX = 0.0 ! ! D45 D(18,2,3,17) 79.6393 -DE/DX = 0.0 ! ! D46 D(1,2,7,6) 35.0396 -DE/DX = 0.0 ! ! D47 D(1,2,7,8) -85.0344 -DE/DX = 0.0 ! ! D48 D(1,2,7,9) 156.7935 -DE/DX = 0.0 ! ! D49 D(3,2,7,6) -71.6803 -DE/DX = 0.0 ! ! D50 D(3,2,7,8) 168.2457 -DE/DX = 0.0 ! ! D51 D(3,2,7,9) 50.0736 -DE/DX = 0.0 ! ! D52 D(18,2,7,6) 163.0886 -DE/DX = 0.0 ! ! D53 D(18,2,7,8) 43.0146 -DE/DX = 0.0 ! ! D54 D(18,2,7,9) -75.1575 -DE/DX = 0.0 ! ! D55 D(1,2,18,19) -62.7035 -DE/DX = 0.0 ! ! D56 D(1,2,18,20) 58.4393 -DE/DX = 0.0 ! ! D57 D(1,2,18,21) 177.7825 -DE/DX = 0.0 ! ! D58 D(3,2,18,19) 58.64 -DE/DX = 0.0 ! ! D59 D(3,2,18,20) 179.7828 -DE/DX = 0.0 ! ! D60 D(3,2,18,21) -60.874 -DE/DX = 0.0 ! ! D61 D(7,2,18,19) 178.4142 -DE/DX = 0.0 ! ! D62 D(7,2,18,20) -60.443 -DE/DX = 0.0 ! ! D63 D(7,2,18,21) 58.9002 -DE/DX = 0.0 ! ! D64 D(2,3,4,5) -2.8353 -DE/DX = 0.0 ! ! D65 D(2,3,4,13) 116.4431 -DE/DX = 0.0 ! ! D66 D(2,3,4,14) -123.9235 -DE/DX = 0.0 ! ! D67 D(15,3,4,5) -122.9002 -DE/DX = 0.0 ! ! D68 D(15,3,4,13) -3.6217 -DE/DX = 0.0 ! ! D69 D(15,3,4,14) 116.0116 -DE/DX = 0.0 ! ! D70 D(17,3,4,5) 114.4553 -DE/DX = 0.0 ! ! D71 D(17,3,4,13) -126.2662 -DE/DX = 0.0 ! ! D72 D(17,3,4,14) -6.6329 -DE/DX = 0.0 ! ! D73 D(2,3,15,16) 179.9682 -DE/DX = 0.0 ! ! D74 D(4,3,15,16) -64.2365 -DE/DX = 0.0 ! ! D75 D(17,3,15,16) 60.0731 -DE/DX = 0.0 ! ! D76 D(3,4,5,1) 37.5431 -DE/DX = 0.0 ! ! D77 D(3,4,5,6) -70.3705 -DE/DX = 0.0 ! ! D78 D(3,4,5,12) 162.9684 -DE/DX = 0.0 ! ! D79 D(13,4,5,1) -80.1742 -DE/DX = 0.0 ! ! D80 D(13,4,5,6) 171.9122 -DE/DX = 0.0 ! ! D81 D(13,4,5,12) 45.2511 -DE/DX = 0.0 ! ! D82 D(14,4,5,1) 159.1269 -DE/DX = 0.0 ! ! D83 D(14,4,5,6) 51.2133 -DE/DX = 0.0 ! ! D84 D(14,4,5,12) -75.4478 -DE/DX = 0.0 ! ! D85 D(1,5,6,7) -35.8687 -DE/DX = 0.0 ! ! D86 D(1,5,6,10) 83.9201 -DE/DX = 0.0 ! ! D87 D(1,5,6,11) -156.6172 -DE/DX = 0.0 ! ! D88 D(4,5,6,7) 71.873 -DE/DX = 0.0 ! ! D89 D(4,5,6,10) -168.3382 -DE/DX = 0.0 ! ! D90 D(4,5,6,11) -48.8756 -DE/DX = 0.0 ! ! D91 D(12,5,6,7) -161.6577 -DE/DX = 0.0 ! ! D92 D(12,5,6,10) -41.869 -DE/DX = 0.0 ! ! D93 D(12,5,6,11) 77.5937 -DE/DX = 0.0 ! ! D94 D(5,6,7,2) 0.0717 -DE/DX = 0.0 ! ! D95 D(5,6,7,8) 119.348 -DE/DX = 0.0 ! ! D96 D(5,6,7,9) -120.76 -DE/DX = 0.0 ! ! D97 D(10,6,7,2) -119.7689 -DE/DX = 0.0 ! ! D98 D(10,6,7,8) -0.4926 -DE/DX = 0.0 ! ! D99 D(10,6,7,9) 119.3994 -DE/DX = 0.0 ! ! D100 D(11,6,7,2) 120.0955 -DE/DX = 0.0 ! ! D101 D(11,6,7,8) -120.6282 -DE/DX = 0.0 ! ! D102 D(11,6,7,9) -0.7362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007612 -0.010745 -0.009250 2 6 0 -0.019010 0.012519 1.568726 3 6 0 1.491541 0.016424 1.944670 4 6 0 2.150498 -0.813506 0.797323 5 6 0 0.943488 -1.258702 -0.060038 6 6 0 0.168103 -2.307479 0.772310 7 6 0 -0.489663 -1.437386 1.887940 8 1 0 -1.582305 -1.500843 1.858619 9 1 0 -0.186343 -1.742059 2.896288 10 1 0 -0.582939 -2.828645 0.170306 11 1 0 0.837511 -3.074857 1.176844 12 1 0 1.218007 -1.599978 -1.064141 13 1 0 2.837431 -0.175396 0.231738 14 1 0 2.726436 -1.668567 1.170380 15 8 0 1.985323 1.355048 2.041765 16 1 0 2.924425 1.298798 2.277150 17 1 0 1.625790 -0.473043 2.921276 18 6 0 -0.836421 1.097356 2.257160 19 1 0 -0.452536 2.094787 2.025864 20 1 0 -1.888749 1.048675 1.952434 21 1 0 -0.803160 0.978388 3.347517 22 6 0 -1.369023 -0.244130 -0.662290 23 1 0 -2.021109 0.623198 -0.504311 24 1 0 -1.252517 -0.365666 -1.746533 25 1 0 -1.899002 -1.124236 -0.290540 26 6 0 0.598769 1.247707 -0.673860 27 1 0 0.758798 1.065915 -1.744706 28 1 0 -0.103561 2.086051 -0.590140 29 1 0 1.538054 1.574163 -0.228927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578372 0.000000 3 C 2.453688 1.556635 0.000000 4 C 2.426304 2.446252 1.561862 0.000000 5 C 1.560718 2.279315 2.438269 1.546008 0.000000 6 C 2.431374 2.460017 2.920007 2.482433 1.547242 7 C 2.425266 1.557446 2.458038 2.923888 2.424967 8 H 2.870045 2.195038 3.428998 3.941142 3.181117 9 H 3.387804 2.206573 2.610198 3.275468 3.201564 10 H 2.884710 3.216490 3.942873 3.453348 2.201762 11 H 3.388855 3.227862 3.251665 2.642287 2.199893 12 H 2.259096 3.326010 3.426443 2.225562 1.095469 13 H 2.844831 3.159447 2.186858 1.094965 2.201296 14 H 3.395867 3.243795 2.227933 1.096360 2.204727 15 O 3.159651 2.458353 1.430092 2.505703 3.512077 16 H 3.930691 3.289406 1.951457 2.692709 3.990910 17 H 3.379379 2.184155 1.100618 2.214139 3.157694 18 C 2.660243 1.522818 2.585628 3.834607 3.753464 19 H 2.964235 2.175490 2.847037 4.091854 4.188765 20 H 2.926902 2.171813 3.534397 4.595380 4.170802 21 H 3.592161 2.170689 2.856398 4.294004 4.434724 22 C 1.541445 2.620273 3.879040 3.852491 2.596106 23 H 2.182355 2.945982 4.324857 4.600073 3.539457 24 H 2.175326 3.557457 4.615281 4.272268 2.909333 25 H 2.225794 2.878098 4.218180 4.204575 2.854989 26 C 1.541063 2.633730 3.028168 2.969991 2.603401 27 H 2.176071 3.562788 3.905104 3.454123 2.876814 28 H 2.178610 2.994559 3.640463 3.925973 3.544670 29 H 2.214146 2.845125 2.674554 2.670064 2.899509 6 7 8 9 10 6 C 0.000000 7 C 1.560239 0.000000 8 H 2.212387 1.094876 0.000000 9 H 2.226346 1.096173 1.756033 0.000000 10 H 1.094571 2.212366 2.369006 2.961238 0.000000 11 H 1.095731 2.224491 2.966116 2.404395 1.758243 12 H 2.230562 3.414286 4.048962 4.204448 2.505372 13 H 3.458802 3.924943 4.892608 4.324057 4.329253 14 H 2.666784 3.303275 4.366583 3.386509 3.646627 15 O 4.281111 3.734556 4.573579 3.877940 5.253724 16 H 4.781955 4.392515 5.322009 4.393976 5.811728 17 H 3.179318 2.544186 3.532349 2.212432 4.242072 18 C 3.847954 2.584857 2.732364 2.982174 4.453391 19 H 4.619149 3.535060 3.772651 3.943334 5.263105 20 H 4.109392 2.853436 2.569581 3.402534 4.462592 21 H 4.286253 2.839826 2.995074 2.825757 4.963533 22 C 2.945885 2.949712 2.824853 4.038068 2.826811 23 H 3.874439 3.509159 3.207419 4.530439 3.799823 24 H 3.483298 3.865219 3.794009 4.958525 3.192001 25 H 2.608186 2.613441 2.204771 3.670256 2.202138 26 C 3.862154 3.867458 4.327246 4.722400 4.327320 27 H 4.250186 4.584897 5.005293 5.506072 4.542590 28 H 4.607947 4.324877 4.587909 5.178461 4.996230 29 H 4.236318 4.202640 4.852849 4.872150 4.903337 11 12 13 14 15 11 H 0.000000 12 H 2.709624 0.000000 13 H 3.646887 2.516201 0.000000 14 H 2.354937 2.696877 1.767182 0.000000 15 O 4.657212 4.355181 2.518839 3.232772 0.000000 16 H 4.969381 4.741201 2.522802 3.173231 0.969786 17 H 3.230149 4.161708 2.964841 2.388794 2.060272 18 C 4.623472 4.746296 4.383996 4.639545 2.841661 19 H 5.395394 5.098051 4.381381 5.000055 2.547670 20 H 5.003753 5.076122 5.176477 5.412480 3.887193 21 H 4.881846 5.495071 4.928813 4.919791 3.102015 22 C 4.032892 2.948310 4.300960 4.707492 4.595750 23 H 4.967253 3.968348 4.978446 5.531361 4.803083 24 H 4.500452 2.844762 4.547244 5.102744 5.272160 25 H 3.666967 3.246618 4.858690 4.881112 5.164734 26 C 4.708149 2.940253 2.803023 4.053745 3.051012 27 H 5.068298 2.789449 3.125364 4.454966 3.990655 28 H 5.535596 3.944366 3.799876 5.020505 3.438710 29 H 4.907173 3.297754 2.227453 3.726341 2.324673 16 17 18 19 20 16 H 0.000000 17 H 2.289273 0.000000 18 C 3.766291 2.994944 0.000000 19 H 3.478594 3.422711 1.093496 0.000000 20 H 4.830595 3.950476 1.096641 1.778327 0.000000 21 H 3.891432 2.861491 1.097332 1.765233 1.769095 22 C 5.427212 4.675815 3.256752 3.679218 2.962809 23 H 5.714129 5.122135 3.042044 3.320810 2.496828 24 H 6.033847 5.484945 4.282888 4.574361 4.010923 25 H 5.977422 4.812897 3.543349 4.221386 3.122912 26 C 3.757626 4.115915 3.266995 3.018492 3.622814 27 H 4.573784 4.989134 4.308206 4.091834 4.547378 28 H 4.243798 4.676501 3.101889 2.639193 3.275321 29 H 2.877199 3.757995 3.470750 3.052471 4.096028 21 22 23 24 25 21 H 0.000000 22 C 4.230047 0.000000 23 H 4.055384 1.096554 0.000000 24 H 5.287508 1.097236 1.764001 0.000000 25 H 4.342506 1.092548 1.764690 1.764450 0.000000 26 C 4.267248 2.469396 2.698614 2.679713 3.465820 27 H 5.327110 2.723135 3.076111 2.468768 3.738349 28 H 4.149879 2.652610 2.413357 2.944191 3.690434 29 H 4.315922 3.456166 3.694294 3.722009 4.370183 26 27 28 29 26 C 0.000000 27 H 1.097893 0.000000 28 H 1.096857 1.765605 0.000000 29 H 1.089401 1.778522 1.757101 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659813 -0.566833 -0.505350 2 6 0 -0.194963 -0.202692 0.770588 3 6 0 -1.361460 0.642952 0.181280 4 6 0 -0.700984 1.371664 -1.032047 5 6 0 0.776433 0.922443 -0.957340 6 6 0 1.390469 1.614015 0.283082 7 6 0 0.724500 0.844626 1.465821 8 1 0 1.469422 0.344204 2.093055 9 1 0 0.149795 1.502216 2.128304 10 1 0 2.480802 1.519691 0.302097 11 1 0 1.165299 2.686248 0.298568 12 1 0 1.335524 1.090042 -1.884368 13 1 0 -1.179084 1.043467 -1.960840 14 1 0 -0.801604 2.462001 -0.976867 15 8 0 -2.461275 -0.195888 -0.181927 16 1 0 -3.155245 0.378913 -0.540389 17 1 0 -1.710247 1.361340 0.938661 18 6 0 -0.644592 -1.337253 1.681400 19 1 0 -1.308939 -2.030655 1.158360 20 1 0 0.216536 -1.899033 2.062822 21 1 0 -1.194078 -0.947877 2.547765 22 6 0 2.017760 -1.225004 -0.190956 23 1 0 1.870980 -2.230031 0.222333 24 1 0 2.600502 -1.338650 -1.113683 25 1 0 2.634206 -0.666522 0.517389 26 6 0 -0.043331 -1.482076 -1.526523 27 1 0 0.537473 -1.520661 -2.457408 28 1 0 -0.101890 -2.506833 -1.139819 29 1 0 -1.061111 -1.171800 -1.760292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3898574 1.1567110 1.0832093 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13966 -10.22651 -10.18463 -10.18359 -10.17862 Alpha occ. eigenvalues -- -10.17399 -10.17394 -10.17336 -10.16537 -10.16173 Alpha occ. eigenvalues -- -10.15663 -1.01207 -0.86501 -0.75133 -0.74543 Alpha occ. eigenvalues -- -0.72686 -0.66530 -0.65921 -0.62204 -0.59932 Alpha occ. eigenvalues -- -0.53371 -0.50735 -0.49734 -0.46838 -0.46158 Alpha occ. eigenvalues -- -0.44107 -0.42283 -0.40719 -0.39292 -0.38485 Alpha occ. eigenvalues -- -0.38112 -0.37618 -0.36523 -0.36381 -0.35361 Alpha occ. eigenvalues -- -0.33341 -0.32957 -0.31793 -0.30383 -0.29727 Alpha occ. eigenvalues -- -0.29025 -0.27314 -0.25640 Alpha virt. eigenvalues -- 0.07388 0.08240 0.10056 0.11319 0.12977 Alpha virt. eigenvalues -- 0.14234 0.14718 0.14818 0.16475 0.16945 Alpha virt. eigenvalues -- 0.17486 0.18091 0.18998 0.19452 0.19921 Alpha virt. eigenvalues -- 0.20616 0.21189 0.21876 0.22811 0.24230 Alpha virt. eigenvalues -- 0.24457 0.25672 0.26072 0.26851 0.27800 Alpha virt. eigenvalues -- 0.28510 0.30734 0.31538 0.33385 0.33854 Alpha virt. eigenvalues -- 0.50628 0.51430 0.51930 0.53172 0.53878 Alpha virt. eigenvalues -- 0.56693 0.57147 0.58617 0.61014 0.62258 Alpha virt. eigenvalues -- 0.63164 0.66215 0.66801 0.67204 0.67566 Alpha virt. eigenvalues -- 0.70612 0.72785 0.73260 0.74820 0.77293 Alpha virt. eigenvalues -- 0.78756 0.80232 0.83821 0.84434 0.85204 Alpha virt. eigenvalues -- 0.86299 0.87244 0.88267 0.89555 0.89955 Alpha virt. eigenvalues -- 0.90139 0.91080 0.91521 0.92019 0.92285 Alpha virt. eigenvalues -- 0.93847 0.94180 0.95725 0.96822 0.97289 Alpha virt. eigenvalues -- 0.98309 0.98793 1.00065 1.01044 1.02421 Alpha virt. eigenvalues -- 1.02913 1.03668 1.05709 1.14541 1.18610 Alpha virt. eigenvalues -- 1.24647 1.28475 1.31894 1.34654 1.35900 Alpha virt. eigenvalues -- 1.37185 1.43347 1.46691 1.52532 1.57626 Alpha virt. eigenvalues -- 1.62605 1.65573 1.66954 1.68817 1.71821 Alpha virt. eigenvalues -- 1.74160 1.76587 1.77504 1.77975 1.80512 Alpha virt. eigenvalues -- 1.82514 1.84584 1.87939 1.88780 1.90975 Alpha virt. eigenvalues -- 1.93151 1.94240 1.95038 1.98765 1.99881 Alpha virt. eigenvalues -- 2.04651 2.06104 2.07301 2.08523 2.12883 Alpha virt. eigenvalues -- 2.13822 2.15854 2.16627 2.17779 2.19451 Alpha virt. eigenvalues -- 2.20859 2.24112 2.27369 2.28564 2.31147 Alpha virt. eigenvalues -- 2.33551 2.35303 2.38144 2.39403 2.41403 Alpha virt. eigenvalues -- 2.44382 2.47459 2.47718 2.49387 2.53031 Alpha virt. eigenvalues -- 2.54871 2.61688 2.68700 2.70934 2.73393 Alpha virt. eigenvalues -- 2.76676 2.78255 2.82891 2.85063 2.88154 Alpha virt. eigenvalues -- 2.91035 3.06309 3.89588 4.15410 4.29562 Alpha virt. eigenvalues -- 4.30056 4.31673 4.35588 4.41514 4.60590 Alpha virt. eigenvalues -- 4.64185 4.80569 4.88764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902173 0.363590 -0.054046 -0.074500 0.373838 -0.058756 2 C 0.363590 4.899750 0.385457 -0.065390 -0.028205 -0.061307 3 C -0.054046 0.385457 4.856813 0.334953 -0.058510 -0.016093 4 C -0.074500 -0.065390 0.334953 5.233192 0.361128 -0.034677 5 C 0.373838 -0.028205 -0.058510 0.361128 4.991544 0.380331 6 C -0.058756 -0.061307 -0.016093 -0.034677 0.380331 5.091240 7 C -0.069613 0.376611 -0.037002 -0.012831 -0.067497 0.343324 8 H -0.002842 -0.032457 0.005043 -0.000295 0.002133 -0.029601 9 H 0.006203 -0.030306 -0.010652 0.000195 0.002170 -0.029385 10 H -0.002084 0.001238 0.000062 0.004940 -0.030964 0.366577 11 H 0.004910 0.001429 0.000564 -0.009557 -0.031649 0.363731 12 H -0.035364 0.006049 0.005682 -0.036756 0.356847 -0.039012 13 H -0.001831 -0.001095 -0.028187 0.350920 -0.023567 0.004819 14 H 0.005482 0.003350 -0.023076 0.345662 -0.028583 -0.009017 15 O 0.000431 -0.045037 0.222142 -0.043185 0.001392 0.000017 16 H -0.000010 0.006992 -0.020086 -0.004075 -0.000092 0.000007 17 H 0.007450 -0.050901 0.363049 -0.055669 0.003483 0.000279 18 C -0.044605 0.370991 -0.053332 0.008342 0.004553 0.006648 19 H -0.004751 -0.023611 -0.007204 0.000171 0.000167 -0.000214 20 H -0.006384 -0.027784 0.005282 -0.000164 0.000247 -0.000032 21 H 0.004923 -0.027505 -0.003821 -0.000117 -0.000160 -0.000059 22 C 0.376248 -0.045595 0.005393 0.005871 -0.050264 -0.005974 23 H -0.028133 -0.005691 -0.000008 -0.000187 0.005129 0.000090 24 H -0.029448 0.004909 -0.000134 -0.000028 -0.004415 -0.000509 25 H -0.027224 -0.005864 0.000090 0.000042 -0.006052 0.002321 26 C 0.380978 -0.044544 -0.007030 -0.000825 -0.050199 0.005243 27 H -0.030992 0.004665 0.000147 -0.000993 -0.005183 0.000013 28 H -0.028939 -0.005173 -0.000255 -0.000028 0.005071 -0.000183 29 H -0.023138 -0.006684 -0.001643 -0.000222 -0.004275 0.000004 7 8 9 10 11 12 1 C -0.069613 -0.002842 0.006203 -0.002084 0.004910 -0.035364 2 C 0.376611 -0.032457 -0.030306 0.001238 0.001429 0.006049 3 C -0.037002 0.005043 -0.010652 0.000062 0.000564 0.005682 4 C -0.012831 -0.000295 0.000195 0.004940 -0.009557 -0.036756 5 C -0.067497 0.002133 0.002170 -0.030964 -0.031649 0.356847 6 C 0.343324 -0.029601 -0.029385 0.366577 0.363731 -0.039012 7 C 5.151442 0.365179 0.357827 -0.029272 -0.028365 0.006521 8 H 0.365179 0.595704 -0.036460 -0.011855 0.003803 -0.000182 9 H 0.357827 -0.036460 0.602826 0.003781 -0.007291 -0.000126 10 H -0.029272 -0.011855 0.003781 0.597873 -0.037770 -0.003099 11 H -0.028365 0.003803 -0.007291 -0.037770 0.604176 0.000991 12 H 0.006521 -0.000182 -0.000126 -0.003099 0.000991 0.632270 13 H 0.000135 0.000017 -0.000004 -0.000204 0.000189 -0.003780 14 H -0.000315 0.000025 -0.000109 0.000136 0.006238 0.000628 15 O 0.002164 -0.000065 0.000081 0.000003 -0.000005 -0.000103 16 H -0.000275 0.000006 -0.000020 -0.000001 0.000000 0.000003 17 H -0.007492 0.000201 0.009311 0.000007 -0.000075 -0.000191 18 C -0.050786 -0.004678 0.000121 -0.000127 -0.000117 -0.000221 19 H 0.005058 -0.000002 -0.000158 0.000004 0.000004 0.000001 20 H -0.005128 0.004395 -0.000223 -0.000025 0.000002 0.000002 21 H -0.004612 -0.000125 0.002516 0.000002 -0.000006 0.000003 22 C -0.010013 0.000790 0.000304 0.000854 0.000297 -0.001747 23 H -0.000337 0.000197 -0.000013 -0.000050 -0.000002 -0.000091 24 H 0.000160 -0.000041 -0.000001 0.000292 -0.000014 0.002504 25 H 0.002703 0.002083 -0.000055 0.002003 -0.000050 -0.000112 26 C 0.006364 -0.000050 -0.000159 -0.000014 -0.000153 -0.001813 27 H -0.000153 0.000001 0.000004 -0.000005 -0.000001 0.002740 28 H -0.000020 -0.000002 -0.000001 0.000000 0.000003 -0.000088 29 H 0.000123 0.000002 0.000000 -0.000000 0.000001 -0.000349 13 14 15 16 17 18 1 C -0.001831 0.005482 0.000431 -0.000010 0.007450 -0.044605 2 C -0.001095 0.003350 -0.045037 0.006992 -0.050901 0.370991 3 C -0.028187 -0.023076 0.222142 -0.020086 0.363049 -0.053332 4 C 0.350920 0.345662 -0.043185 -0.004075 -0.055669 0.008342 5 C -0.023567 -0.028583 0.001392 -0.000092 0.003483 0.004553 6 C 0.004819 -0.009017 0.000017 0.000007 0.000279 0.006648 7 C 0.000135 -0.000315 0.002164 -0.000275 -0.007492 -0.050786 8 H 0.000017 0.000025 -0.000065 0.000006 0.000201 -0.004678 9 H -0.000004 -0.000109 0.000081 -0.000020 0.009311 0.000121 10 H -0.000204 0.000136 0.000003 -0.000001 0.000007 -0.000127 11 H 0.000189 0.006238 -0.000005 0.000000 -0.000075 -0.000117 12 H -0.003780 0.000628 -0.000103 0.000003 -0.000191 -0.000221 13 H 0.589149 -0.034590 -0.002441 0.003043 0.004451 -0.000198 14 H -0.034590 0.608416 0.002476 0.000328 -0.005108 -0.000155 15 O -0.002441 0.002476 8.292900 0.227000 -0.041363 0.000872 16 H 0.003043 0.000328 0.227000 0.404285 -0.004636 0.000014 17 H 0.004451 -0.005108 -0.041363 -0.004636 0.668236 -0.002370 18 C -0.000198 -0.000155 0.000872 0.000014 -0.002370 5.143278 19 H -0.000009 -0.000003 0.007097 -0.000295 0.000135 0.368278 20 H 0.000005 0.000003 0.000178 0.000002 -0.000170 0.363114 21 H 0.000003 -0.000004 -0.000047 -0.000065 0.002590 0.365409 22 C -0.000041 -0.000150 -0.000057 0.000007 -0.000222 -0.002989 23 H -0.000001 0.000004 -0.000001 0.000000 -0.000002 0.001700 24 H -0.000003 -0.000001 0.000000 -0.000000 0.000004 0.000010 25 H -0.000002 -0.000001 0.000000 -0.000000 0.000001 -0.000132 26 C -0.000197 0.000215 -0.010534 0.000240 -0.000067 -0.002362 27 H 0.000635 -0.000020 0.000299 -0.000019 0.000015 -0.000044 28 H -0.000068 0.000000 0.000052 0.000003 -0.000005 0.001865 29 H 0.003265 0.000038 0.019581 -0.000192 0.000412 -0.000382 19 20 21 22 23 24 1 C -0.004751 -0.006384 0.004923 0.376248 -0.028133 -0.029448 2 C -0.023611 -0.027784 -0.027505 -0.045595 -0.005691 0.004909 3 C -0.007204 0.005282 -0.003821 0.005393 -0.000008 -0.000134 4 C 0.000171 -0.000164 -0.000117 0.005871 -0.000187 -0.000028 5 C 0.000167 0.000247 -0.000160 -0.050264 0.005129 -0.004415 6 C -0.000214 -0.000032 -0.000059 -0.005974 0.000090 -0.000509 7 C 0.005058 -0.005128 -0.004612 -0.010013 -0.000337 0.000160 8 H -0.000002 0.004395 -0.000125 0.000790 0.000197 -0.000041 9 H -0.000158 -0.000223 0.002516 0.000304 -0.000013 -0.000001 10 H 0.000004 -0.000025 0.000002 0.000854 -0.000050 0.000292 11 H 0.000004 0.000002 -0.000006 0.000297 -0.000002 -0.000014 12 H 0.000001 0.000002 0.000003 -0.001747 -0.000091 0.002504 13 H -0.000009 0.000005 0.000003 -0.000041 -0.000001 -0.000003 14 H -0.000003 0.000003 -0.000004 -0.000150 0.000004 -0.000001 15 O 0.007097 0.000178 -0.000047 -0.000057 -0.000001 0.000000 16 H -0.000295 0.000002 -0.000065 0.000007 0.000000 -0.000000 17 H 0.000135 -0.000170 0.002590 -0.000222 -0.000002 0.000004 18 C 0.368278 0.363114 0.365409 -0.002989 0.001700 0.000010 19 H 0.545295 -0.030639 -0.029412 -0.000230 0.000118 -0.000009 20 H -0.030639 0.591244 -0.033157 0.002010 0.002654 -0.000068 21 H -0.029412 -0.033157 0.586723 -0.000040 -0.000087 0.000002 22 C -0.000230 0.002010 -0.000040 5.169883 0.366736 0.366693 23 H 0.000118 0.002654 -0.000087 0.366736 0.578815 -0.032293 24 H -0.000009 -0.000068 0.000002 0.366693 -0.032293 0.584482 25 H 0.000015 0.000101 -0.000015 0.364978 -0.030987 -0.031048 26 C 0.002124 -0.000251 -0.000031 -0.070040 -0.005175 -0.004431 27 H -0.000048 -0.000015 0.000002 -0.005297 -0.000317 0.004704 28 H 0.001546 0.000093 -0.000057 -0.005872 0.005092 -0.000354 29 H 0.000293 0.000007 -0.000007 0.005090 -0.000011 0.000017 25 26 27 28 29 1 C -0.027224 0.380978 -0.030992 -0.028939 -0.023138 2 C -0.005864 -0.044544 0.004665 -0.005173 -0.006684 3 C 0.000090 -0.007030 0.000147 -0.000255 -0.001643 4 C 0.000042 -0.000825 -0.000993 -0.000028 -0.000222 5 C -0.006052 -0.050199 -0.005183 0.005071 -0.004275 6 C 0.002321 0.005243 0.000013 -0.000183 0.000004 7 C 0.002703 0.006364 -0.000153 -0.000020 0.000123 8 H 0.002083 -0.000050 0.000001 -0.000002 0.000002 9 H -0.000055 -0.000159 0.000004 -0.000001 0.000000 10 H 0.002003 -0.000014 -0.000005 0.000000 -0.000000 11 H -0.000050 -0.000153 -0.000001 0.000003 0.000001 12 H -0.000112 -0.001813 0.002740 -0.000088 -0.000349 13 H -0.000002 -0.000197 0.000635 -0.000068 0.003265 14 H -0.000001 0.000215 -0.000020 0.000000 0.000038 15 O 0.000000 -0.010534 0.000299 0.000052 0.019581 16 H -0.000000 0.000240 -0.000019 0.000003 -0.000192 17 H 0.000001 -0.000067 0.000015 -0.000005 0.000412 18 C -0.000132 -0.002362 -0.000044 0.001865 -0.000382 19 H 0.000015 0.002124 -0.000048 0.001546 0.000293 20 H 0.000101 -0.000251 -0.000015 0.000093 0.000007 21 H -0.000015 -0.000031 0.000002 -0.000057 -0.000007 22 C 0.364978 -0.070040 -0.005297 -0.005872 0.005090 23 H -0.030987 -0.005175 -0.000317 0.005092 -0.000011 24 H -0.031048 -0.004431 0.004704 -0.000354 0.000017 25 H 0.579726 0.005779 -0.000050 0.000034 -0.000185 26 C 0.005779 5.180183 0.359003 0.367486 0.359102 27 H -0.000050 0.359003 0.603521 -0.033873 -0.027057 28 H 0.000034 0.367486 -0.033873 0.583672 -0.027870 29 H -0.000185 0.359102 -0.027057 -0.027870 0.535160 Mulliken charges: 1 1 C 0.096436 2 C 0.082119 3 C 0.136403 4 C -0.305916 5 C -0.098419 6 C -0.279827 7 C -0.293901 8 H 0.139079 9 H 0.129623 10 H 0.137696 11 H 0.128718 12 H 0.108791 13 H 0.139585 14 H 0.128131 15 O -0.633848 16 H 0.387837 17 H 0.108648 18 C -0.472696 19 H 0.166278 20 H 0.134702 21 H 0.137153 22 C -0.466622 23 H 0.142849 24 H 0.139018 25 H 0.141900 26 C -0.468845 27 H 0.128318 28 H 0.137869 29 H 0.168922 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096436 2 C 0.082119 3 C 0.245051 4 C -0.038200 5 C 0.010372 6 C -0.013413 7 C -0.025199 15 O -0.246011 18 C -0.034564 22 C -0.042855 26 C -0.033737 Electronic spatial extent (au): = 1531.0896 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1989 Y= 1.4071 Z= -0.2586 Tot= 1.4445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0400 YY= -69.7212 ZZ= -69.6387 XY= -4.1324 XZ= 1.6037 YZ= -0.4892 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7600 YY= -0.9212 ZZ= -0.8388 XY= -4.1324 XZ= 1.6037 YZ= -0.4892 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.2452 YYY= -0.0727 ZZZ= -2.1550 XYY= -5.8800 XXY= 11.4842 XXZ= -7.0624 XZZ= -4.6956 YZZ= 1.0077 YYZ= 0.8247 XYZ= 0.5690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -718.8709 YYYY= -667.2734 ZZZZ= -586.8474 XXXY= -28.3041 XXXZ= 29.2888 YYYX= -1.1371 YYYZ= -1.3540 ZZZX= 0.2326 ZZZY= 0.0241 XXYY= -247.0016 XXZZ= -221.6000 YYZZ= -216.0208 XXYZ= -3.8564 YYXZ= 0.6325 ZZXY= -3.9647 N-N= 7.152444671196D+02 E-N=-2.514189472330D+03 KE= 4.626326519463D+02 B after Tr= 0.007130 0.003016 0.005327 Rot= 0.999999 -0.000798 -0.000359 0.001100 Ang= -0.16 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 C,6,B6,5,A5,1,D4,0 H,7,B7,6,A6,5,D5,0 H,7,B8,6,A7,5,D6,0 H,6,B9,5,A8,1,D7,0 H,6,B10,5,A9,1,D8,0 H,5,B11,1,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,4,B13,3,A12,2,D11,0 O,3,B14,2,A13,1,D12,0 H,15,B15,3,A14,2,D13,0 H,3,B16,2,A15,1,D14,0 C,2,B17,1,A16,5,D15,0 H,18,B18,2,A17,1,D16,0 H,18,B19,2,A18,1,D17,0 H,18,B20,2,A19,1,D18,0 C,1,B21,2,A20,3,D19,0 H,22,B22,1,A21,2,D20,0 H,22,B23,1,A22,2,D21,0 H,22,B24,1,A23,2,D22,0 C,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,26,B27,1,A26,2,D25,0 H,26,B28,1,A27,2,D26,0 Variables: B1=1.57837193 B2=1.55663548 B3=1.56186171 B4=1.56071797 B5=1.54724216 B6=1.56023936 B7=1.09487566 B8=1.09617265 B9=1.09457069 B10=1.09573054 B11=1.09546925 B12=1.09496467 B13=1.09636026 B14=1.43009234 B15=0.96978572 B16=1.10061826 B17=1.52281777 B18=1.09349581 B19=1.09664056 B20=1.09733191 B21=1.54144452 B22=1.09655414 B23=1.0972365 B24=1.09254809 B25=1.54106274 B26=1.09789269 B27=1.09685746 B28=1.08940121 A1=103.00990998 A2=103.33638642 A3=93.12029222 A4=102.94345746 A5=102.58704003 A6=111.66936904 A7=112.71179138 A8=111.76070488 A9=111.54072732 A10=115.41674381 A11=109.53996205 A12=112.71166676 A13=110.72007113 A14=107.25000643 A15=109.36275494 A16=118.13297364 A17=111.45301791 A18=110.96766892 A19=110.83644164 A20=114.2498327 A21=110.5053747 A22=109.91220277 A23=114.26983695 A24=115.18819881 A25=109.95853187 A26=110.21876414 A27=113.53546527 D1=-32.30701038 D2=53.08964228 D3=55.69422135 D4=-35.86865052 D5=119.34796725 D6=-120.75998689 D7=83.92010176 D8=-156.61723842 D9=-179.40574619 D10=116.44314952 D11=-123.92354428 D12=89.7612558 D13=179.96816928 D14=-150.98504267 D15=-179.99609746 D16=-62.70347759 D17=58.43931639 D18=177.78250291 D19=170.77812592 D20=68.74480531 D21=-173.33018846 D22=-52.55996532 D23=-65.4771845 D24=168.93278204 D25=-73.19802216 D26=46.77989932 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-31G(d)\C10H18O1\BESSELMAN\24-Dec-2 020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H18O isoborneo l\\0,1\C,0.0076116375,-0.0107445275,-0.0092502165\C,-0.0190101909,0.01 25193971,1.568725703\C,1.4915410382,0.0164237086,1.9446695253\C,2.1504 984332,-0.8135058131,0.7973229595\C,0.943487922,-1.2587015765,-0.06003 77097\C,0.1681026657,-2.3074788687,0.7723097008\C,-0.4896629022,-1.437 3860752,1.8879395014\H,-1.5823047791,-1.5008425962,1.8586186808\H,-0.1 863433631,-1.7420588858,2.896287763\H,-0.5829388005,-2.8286445848,0.17 03063666\H,0.8375111775,-3.0748570452,1.1768444825\H,1.2180069916,-1.5 999776692,-1.0641406911\H,2.8374308303,-0.175395613,0.23173753\H,2.726 435968,-1.6685672132,1.170380309\O,1.9853225516,1.3550484939,2.0417653 874\H,2.9244254664,1.2987983132,2.2771501145\H,1.6257900923,-0.4730426 1,2.9212761363\C,-0.8364213007,1.0973563344,2.2571600531\H,-0.45253625 09,2.0947867717,2.0258639787\H,-1.8887485829,1.0486749286,1.9524340748 \H,-0.8031602468,0.9783883353,3.3475167094\C,-1.3690226824,-0.24413000 14,-0.6622895634\H,-2.0211086259,0.6231979427,-0.5043113012\H,-1.25251 704,-0.3656660382,-1.7465327819\H,-1.8990016378,-1.1242356908,-0.29054 01821\C,0.5987688329,1.2477074033,-0.6738600751\H,0.7587976517,1.06591 54068,-1.7447059084\H,-0.1035613917,2.0860507149,-0.5901401007\H,1.538 053676,1.5741632594,-0.2289268626\\Version=ES64L-G16RevC.01\State=1-A\ HF=-467.1145685\RMSD=6.117e-09\RMSF=6.119e-06\Dipole=0.3861012,-0.4047 341,0.1003532\Quadrupole=3.1970128,-2.7977934,-0.3992195,0.2321929,1.6 709865,-0.5729404\PG=C01 [X(C10H18O1)]\\@ The archive entry for this job was punched. THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 1 hours 12 minutes 24.0 seconds. Elapsed time: 0 days 0 hours 6 minutes 4.7 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:52:50 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556354/Gau-19245.chk" ------------------ C10H18O isoborneol ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0076116375,-0.0107445275,-0.0092502165 C,0,-0.0190101909,0.0125193971,1.568725703 C,0,1.4915410382,0.0164237086,1.9446695253 C,0,2.1504984332,-0.8135058131,0.7973229595 C,0,0.943487922,-1.2587015765,-0.0600377097 C,0,0.1681026657,-2.3074788687,0.7723097008 C,0,-0.4896629022,-1.4373860752,1.8879395014 H,0,-1.5823047791,-1.5008425962,1.8586186808 H,0,-0.1863433631,-1.7420588858,2.896287763 H,0,-0.5829388005,-2.8286445848,0.1703063666 H,0,0.8375111775,-3.0748570452,1.1768444825 H,0,1.2180069916,-1.5999776692,-1.0641406911 H,0,2.8374308303,-0.175395613,0.23173753 H,0,2.726435968,-1.6685672132,1.170380309 O,0,1.9853225516,1.3550484939,2.0417653874 H,0,2.9244254664,1.2987983132,2.2771501145 H,0,1.6257900923,-0.47304261,2.9212761363 C,0,-0.8364213007,1.0973563344,2.2571600531 H,0,-0.4525362509,2.0947867717,2.0258639787 H,0,-1.8887485829,1.0486749286,1.9524340748 H,0,-0.8031602468,0.9783883353,3.3475167094 C,0,-1.3690226824,-0.2441300014,-0.6622895634 H,0,-2.0211086259,0.6231979427,-0.5043113012 H,0,-1.25251704,-0.3656660382,-1.7465327819 H,0,-1.8990016378,-1.1242356908,-0.2905401821 C,0,0.5987688329,1.2477074033,-0.6738600751 H,0,0.7587976517,1.0659154068,-1.7447059084 H,0,-0.1035613917,2.0860507149,-0.5901401007 H,0,1.538053676,1.5741632594,-0.2289268626 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5784 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5607 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.5414 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.5411 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5566 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5574 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.5228 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5619 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.4301 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.1006 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.546 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.095 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5472 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.5602 calculate D2E/DX2 analytically ! ! R17 R(6,10) 1.0946 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.0957 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(7,9) 1.0962 calculate D2E/DX2 analytically ! ! R21 R(15,16) 0.9698 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.0935 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.0966 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.0973 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0966 calculate D2E/DX2 analytically ! ! R26 R(22,24) 1.0972 calculate D2E/DX2 analytically ! ! R27 R(22,25) 1.0925 calculate D2E/DX2 analytically ! ! R28 R(26,27) 1.0979 calculate D2E/DX2 analytically ! ! R29 R(26,28) 1.0969 calculate D2E/DX2 analytically ! ! R30 R(26,29) 1.0894 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 93.1203 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 114.2498 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 115.1882 calculate D2E/DX2 analytically ! ! A4 A(5,1,22) 113.6206 calculate D2E/DX2 analytically ! ! A5 A(5,1,26) 114.1362 calculate D2E/DX2 analytically ! ! A6 A(22,1,26) 106.4705 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 103.0099 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 101.3197 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 118.133 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 104.2459 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 114.1995 calculate D2E/DX2 analytically ! ! A12 A(7,2,18) 114.0999 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 103.3364 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 110.7201 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 109.3628 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 113.6774 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 111.3496 calculate D2E/DX2 analytically ! ! A18 A(15,3,17) 108.2953 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 103.3564 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 109.54 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 112.7117 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 111.7871 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 111.9776 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 107.5 calculate D2E/DX2 analytically ! ! A25 A(1,5,4) 102.7005 calculate D2E/DX2 analytically ! ! A26 A(1,5,6) 102.9435 calculate D2E/DX2 analytically ! ! A27 A(1,5,12) 115.4167 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 106.7452 calculate D2E/DX2 analytically ! ! A29 A(4,5,12) 113.7268 calculate D2E/DX2 analytically ! ! A30 A(6,5,12) 114.048 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 102.587 calculate D2E/DX2 analytically ! ! A32 A(5,6,10) 111.7607 calculate D2E/DX2 analytically ! ! A33 A(5,6,11) 111.5407 calculate D2E/DX2 analytically ! ! A34 A(7,6,10) 111.6861 calculate D2E/DX2 analytically ! ! A35 A(7,6,11) 112.5891 calculate D2E/DX2 analytically ! ! A36 A(10,6,11) 106.7851 calculate D2E/DX2 analytically ! ! A37 A(2,7,6) 104.194 calculate D2E/DX2 analytically ! ! A38 A(2,7,8) 110.4901 calculate D2E/DX2 analytically ! ! A39 A(2,7,9) 111.3257 calculate D2E/DX2 analytically ! ! A40 A(6,7,8) 111.6694 calculate D2E/DX2 analytically ! ! A41 A(6,7,9) 112.7118 calculate D2E/DX2 analytically ! ! A42 A(8,7,9) 106.5391 calculate D2E/DX2 analytically ! ! A43 A(3,15,16) 107.25 calculate D2E/DX2 analytically ! ! A44 A(2,18,19) 111.453 calculate D2E/DX2 analytically ! ! A45 A(2,18,20) 110.9677 calculate D2E/DX2 analytically ! ! A46 A(2,18,21) 110.8364 calculate D2E/DX2 analytically ! ! A47 A(19,18,20) 108.5778 calculate D2E/DX2 analytically ! ! A48 A(19,18,21) 107.3631 calculate D2E/DX2 analytically ! ! A49 A(20,18,21) 107.4804 calculate D2E/DX2 analytically ! ! A50 A(1,22,23) 110.5054 calculate D2E/DX2 analytically ! ! A51 A(1,22,24) 109.9122 calculate D2E/DX2 analytically ! ! A52 A(1,22,25) 114.2698 calculate D2E/DX2 analytically ! ! A53 A(23,22,24) 107.0446 calculate D2E/DX2 analytically ! ! A54 A(23,22,25) 107.438 calculate D2E/DX2 analytically ! ! A55 A(24,22,25) 107.3681 calculate D2E/DX2 analytically ! ! A56 A(1,26,27) 109.9585 calculate D2E/DX2 analytically ! ! A57 A(1,26,28) 110.2188 calculate D2E/DX2 analytically ! ! A58 A(1,26,29) 113.5355 calculate D2E/DX2 analytically ! ! A59 A(27,26,28) 107.1177 calculate D2E/DX2 analytically ! ! A60 A(27,26,29) 108.8023 calculate D2E/DX2 analytically ! ! A61 A(28,26,29) 106.9697 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 53.0896 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) -54.5981 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,18) -179.9961 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 170.7781 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,7) 63.0904 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,18) -62.3076 calculate D2E/DX2 analytically ! ! D7 D(26,1,2,3) -65.4772 calculate D2E/DX2 analytically ! ! D8 D(26,1,2,7) -173.1649 calculate D2E/DX2 analytically ! ! D9 D(26,1,2,18) 61.4371 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -55.0893 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) 55.6942 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,12) -179.4057 calculate D2E/DX2 analytically ! ! D13 D(22,1,5,4) -173.3041 calculate D2E/DX2 analytically ! ! D14 D(22,1,5,6) -62.5206 calculate D2E/DX2 analytically ! ! D15 D(22,1,5,12) 62.3794 calculate D2E/DX2 analytically ! ! D16 D(26,1,5,4) 64.3488 calculate D2E/DX2 analytically ! ! D17 D(26,1,5,6) 175.1323 calculate D2E/DX2 analytically ! ! D18 D(26,1,5,12) -59.9676 calculate D2E/DX2 analytically ! ! D19 D(2,1,22,23) 68.7448 calculate D2E/DX2 analytically ! ! D20 D(2,1,22,24) -173.3302 calculate D2E/DX2 analytically ! ! D21 D(2,1,22,25) -52.56 calculate D2E/DX2 analytically ! ! D22 D(5,1,22,23) 173.9428 calculate D2E/DX2 analytically ! ! D23 D(5,1,22,24) -68.1322 calculate D2E/DX2 analytically ! ! D24 D(5,1,22,25) 52.638 calculate D2E/DX2 analytically ! ! D25 D(26,1,22,23) -59.5666 calculate D2E/DX2 analytically ! ! D26 D(26,1,22,24) 58.3584 calculate D2E/DX2 analytically ! ! D27 D(26,1,22,25) 179.1287 calculate D2E/DX2 analytically ! ! D28 D(2,1,26,27) 168.9328 calculate D2E/DX2 analytically ! ! D29 D(2,1,26,28) -73.198 calculate D2E/DX2 analytically ! ! D30 D(2,1,26,29) 46.7799 calculate D2E/DX2 analytically ! ! D31 D(5,1,26,27) 62.8723 calculate D2E/DX2 analytically ! ! D32 D(5,1,26,28) -179.2585 calculate D2E/DX2 analytically ! ! D33 D(5,1,26,29) -59.2806 calculate D2E/DX2 analytically ! ! D34 D(22,1,26,27) -63.3081 calculate D2E/DX2 analytically ! ! D35 D(22,1,26,28) 54.5611 calculate D2E/DX2 analytically ! ! D36 D(22,1,26,29) 174.5391 calculate D2E/DX2 analytically ! ! D37 D(1,2,3,4) -32.307 calculate D2E/DX2 analytically ! ! D38 D(1,2,3,15) 89.7613 calculate D2E/DX2 analytically ! ! D39 D(1,2,3,17) -150.985 calculate D2E/DX2 analytically ! ! D40 D(7,2,3,4) 73.1496 calculate D2E/DX2 analytically ! ! D41 D(7,2,3,15) -164.7821 calculate D2E/DX2 analytically ! ! D42 D(7,2,3,17) -45.5284 calculate D2E/DX2 analytically ! ! D43 D(18,2,3,4) -161.6826 calculate D2E/DX2 analytically ! ! D44 D(18,2,3,15) -39.6144 calculate D2E/DX2 analytically ! ! D45 D(18,2,3,17) 79.6393 calculate D2E/DX2 analytically ! ! D46 D(1,2,7,6) 35.0396 calculate D2E/DX2 analytically ! ! D47 D(1,2,7,8) -85.0344 calculate D2E/DX2 analytically ! ! D48 D(1,2,7,9) 156.7935 calculate D2E/DX2 analytically ! ! D49 D(3,2,7,6) -71.6803 calculate D2E/DX2 analytically ! ! D50 D(3,2,7,8) 168.2457 calculate D2E/DX2 analytically ! ! D51 D(3,2,7,9) 50.0736 calculate D2E/DX2 analytically ! ! D52 D(18,2,7,6) 163.0886 calculate D2E/DX2 analytically ! ! D53 D(18,2,7,8) 43.0146 calculate D2E/DX2 analytically ! ! D54 D(18,2,7,9) -75.1575 calculate D2E/DX2 analytically ! ! D55 D(1,2,18,19) -62.7035 calculate D2E/DX2 analytically ! ! D56 D(1,2,18,20) 58.4393 calculate D2E/DX2 analytically ! ! D57 D(1,2,18,21) 177.7825 calculate D2E/DX2 analytically ! ! D58 D(3,2,18,19) 58.64 calculate D2E/DX2 analytically ! ! D59 D(3,2,18,20) 179.7828 calculate D2E/DX2 analytically ! ! D60 D(3,2,18,21) -60.874 calculate D2E/DX2 analytically ! ! D61 D(7,2,18,19) 178.4142 calculate D2E/DX2 analytically ! ! D62 D(7,2,18,20) -60.443 calculate D2E/DX2 analytically ! ! D63 D(7,2,18,21) 58.9002 calculate D2E/DX2 analytically ! ! D64 D(2,3,4,5) -2.8353 calculate D2E/DX2 analytically ! ! D65 D(2,3,4,13) 116.4431 calculate D2E/DX2 analytically ! ! D66 D(2,3,4,14) -123.9235 calculate D2E/DX2 analytically ! ! D67 D(15,3,4,5) -122.9002 calculate D2E/DX2 analytically ! ! D68 D(15,3,4,13) -3.6217 calculate D2E/DX2 analytically ! ! D69 D(15,3,4,14) 116.0116 calculate D2E/DX2 analytically ! ! D70 D(17,3,4,5) 114.4553 calculate D2E/DX2 analytically ! ! D71 D(17,3,4,13) -126.2662 calculate D2E/DX2 analytically ! ! D72 D(17,3,4,14) -6.6329 calculate D2E/DX2 analytically ! ! D73 D(2,3,15,16) 179.9682 calculate D2E/DX2 analytically ! ! D74 D(4,3,15,16) -64.2365 calculate D2E/DX2 analytically ! ! D75 D(17,3,15,16) 60.0731 calculate D2E/DX2 analytically ! ! D76 D(3,4,5,1) 37.5431 calculate D2E/DX2 analytically ! ! D77 D(3,4,5,6) -70.3705 calculate D2E/DX2 analytically ! ! D78 D(3,4,5,12) 162.9684 calculate D2E/DX2 analytically ! ! D79 D(13,4,5,1) -80.1742 calculate D2E/DX2 analytically ! ! D80 D(13,4,5,6) 171.9122 calculate D2E/DX2 analytically ! ! D81 D(13,4,5,12) 45.2511 calculate D2E/DX2 analytically ! ! D82 D(14,4,5,1) 159.1269 calculate D2E/DX2 analytically ! ! D83 D(14,4,5,6) 51.2133 calculate D2E/DX2 analytically ! ! D84 D(14,4,5,12) -75.4478 calculate D2E/DX2 analytically ! ! D85 D(1,5,6,7) -35.8687 calculate D2E/DX2 analytically ! ! D86 D(1,5,6,10) 83.9201 calculate D2E/DX2 analytically ! ! D87 D(1,5,6,11) -156.6172 calculate D2E/DX2 analytically ! ! D88 D(4,5,6,7) 71.873 calculate D2E/DX2 analytically ! ! D89 D(4,5,6,10) -168.3382 calculate D2E/DX2 analytically ! ! D90 D(4,5,6,11) -48.8756 calculate D2E/DX2 analytically ! ! D91 D(12,5,6,7) -161.6577 calculate D2E/DX2 analytically ! ! D92 D(12,5,6,10) -41.869 calculate D2E/DX2 analytically ! ! D93 D(12,5,6,11) 77.5937 calculate D2E/DX2 analytically ! ! D94 D(5,6,7,2) 0.0717 calculate D2E/DX2 analytically ! ! D95 D(5,6,7,8) 119.348 calculate D2E/DX2 analytically ! ! D96 D(5,6,7,9) -120.76 calculate D2E/DX2 analytically ! ! D97 D(10,6,7,2) -119.7689 calculate D2E/DX2 analytically ! ! D98 D(10,6,7,8) -0.4926 calculate D2E/DX2 analytically ! ! D99 D(10,6,7,9) 119.3994 calculate D2E/DX2 analytically ! ! D100 D(11,6,7,2) 120.0955 calculate D2E/DX2 analytically ! ! D101 D(11,6,7,8) -120.6282 calculate D2E/DX2 analytically ! ! D102 D(11,6,7,9) -0.7362 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007612 -0.010745 -0.009250 2 6 0 -0.019010 0.012519 1.568726 3 6 0 1.491541 0.016424 1.944670 4 6 0 2.150498 -0.813506 0.797323 5 6 0 0.943488 -1.258702 -0.060038 6 6 0 0.168103 -2.307479 0.772310 7 6 0 -0.489663 -1.437386 1.887940 8 1 0 -1.582305 -1.500843 1.858619 9 1 0 -0.186343 -1.742059 2.896288 10 1 0 -0.582939 -2.828645 0.170306 11 1 0 0.837511 -3.074857 1.176844 12 1 0 1.218007 -1.599978 -1.064141 13 1 0 2.837431 -0.175396 0.231738 14 1 0 2.726436 -1.668567 1.170380 15 8 0 1.985323 1.355048 2.041765 16 1 0 2.924425 1.298798 2.277150 17 1 0 1.625790 -0.473043 2.921276 18 6 0 -0.836421 1.097356 2.257160 19 1 0 -0.452536 2.094787 2.025864 20 1 0 -1.888749 1.048675 1.952434 21 1 0 -0.803160 0.978388 3.347517 22 6 0 -1.369023 -0.244130 -0.662290 23 1 0 -2.021109 0.623198 -0.504311 24 1 0 -1.252517 -0.365666 -1.746533 25 1 0 -1.899002 -1.124236 -0.290540 26 6 0 0.598769 1.247707 -0.673860 27 1 0 0.758798 1.065915 -1.744706 28 1 0 -0.103561 2.086051 -0.590140 29 1 0 1.538054 1.574163 -0.228927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578372 0.000000 3 C 2.453688 1.556635 0.000000 4 C 2.426304 2.446252 1.561862 0.000000 5 C 1.560718 2.279315 2.438269 1.546008 0.000000 6 C 2.431374 2.460017 2.920007 2.482433 1.547242 7 C 2.425266 1.557446 2.458038 2.923888 2.424967 8 H 2.870045 2.195038 3.428998 3.941142 3.181117 9 H 3.387804 2.206573 2.610198 3.275468 3.201564 10 H 2.884710 3.216490 3.942873 3.453348 2.201762 11 H 3.388855 3.227862 3.251665 2.642287 2.199893 12 H 2.259096 3.326010 3.426443 2.225562 1.095469 13 H 2.844831 3.159447 2.186858 1.094965 2.201296 14 H 3.395867 3.243795 2.227933 1.096360 2.204727 15 O 3.159651 2.458353 1.430092 2.505703 3.512077 16 H 3.930691 3.289406 1.951457 2.692709 3.990910 17 H 3.379379 2.184155 1.100618 2.214139 3.157694 18 C 2.660243 1.522818 2.585628 3.834607 3.753464 19 H 2.964235 2.175490 2.847037 4.091854 4.188765 20 H 2.926902 2.171813 3.534397 4.595380 4.170802 21 H 3.592161 2.170689 2.856398 4.294004 4.434724 22 C 1.541445 2.620273 3.879040 3.852491 2.596106 23 H 2.182355 2.945982 4.324857 4.600073 3.539457 24 H 2.175326 3.557457 4.615281 4.272268 2.909333 25 H 2.225794 2.878098 4.218180 4.204575 2.854989 26 C 1.541063 2.633730 3.028168 2.969991 2.603401 27 H 2.176071 3.562788 3.905104 3.454123 2.876814 28 H 2.178610 2.994559 3.640463 3.925973 3.544670 29 H 2.214146 2.845125 2.674554 2.670064 2.899509 6 7 8 9 10 6 C 0.000000 7 C 1.560239 0.000000 8 H 2.212387 1.094876 0.000000 9 H 2.226346 1.096173 1.756033 0.000000 10 H 1.094571 2.212366 2.369006 2.961238 0.000000 11 H 1.095731 2.224491 2.966116 2.404395 1.758243 12 H 2.230562 3.414286 4.048962 4.204448 2.505372 13 H 3.458802 3.924943 4.892608 4.324057 4.329253 14 H 2.666784 3.303275 4.366583 3.386509 3.646627 15 O 4.281111 3.734556 4.573579 3.877940 5.253724 16 H 4.781955 4.392515 5.322009 4.393976 5.811728 17 H 3.179318 2.544186 3.532349 2.212432 4.242072 18 C 3.847954 2.584857 2.732364 2.982174 4.453391 19 H 4.619149 3.535060 3.772651 3.943334 5.263105 20 H 4.109392 2.853436 2.569581 3.402534 4.462592 21 H 4.286253 2.839826 2.995074 2.825757 4.963533 22 C 2.945885 2.949712 2.824853 4.038068 2.826811 23 H 3.874439 3.509159 3.207419 4.530439 3.799823 24 H 3.483298 3.865219 3.794009 4.958525 3.192001 25 H 2.608186 2.613441 2.204771 3.670256 2.202138 26 C 3.862154 3.867458 4.327246 4.722400 4.327320 27 H 4.250186 4.584897 5.005293 5.506072 4.542590 28 H 4.607947 4.324877 4.587909 5.178461 4.996230 29 H 4.236318 4.202640 4.852849 4.872150 4.903337 11 12 13 14 15 11 H 0.000000 12 H 2.709624 0.000000 13 H 3.646887 2.516201 0.000000 14 H 2.354937 2.696877 1.767182 0.000000 15 O 4.657212 4.355181 2.518839 3.232772 0.000000 16 H 4.969381 4.741201 2.522802 3.173231 0.969786 17 H 3.230149 4.161708 2.964841 2.388794 2.060272 18 C 4.623472 4.746296 4.383996 4.639545 2.841661 19 H 5.395394 5.098051 4.381381 5.000055 2.547670 20 H 5.003753 5.076122 5.176477 5.412480 3.887193 21 H 4.881846 5.495071 4.928813 4.919791 3.102015 22 C 4.032892 2.948310 4.300960 4.707492 4.595750 23 H 4.967253 3.968348 4.978446 5.531361 4.803083 24 H 4.500452 2.844762 4.547244 5.102744 5.272160 25 H 3.666967 3.246618 4.858690 4.881112 5.164734 26 C 4.708149 2.940253 2.803023 4.053745 3.051012 27 H 5.068298 2.789449 3.125364 4.454966 3.990655 28 H 5.535596 3.944366 3.799876 5.020505 3.438710 29 H 4.907173 3.297754 2.227453 3.726341 2.324673 16 17 18 19 20 16 H 0.000000 17 H 2.289273 0.000000 18 C 3.766291 2.994944 0.000000 19 H 3.478594 3.422711 1.093496 0.000000 20 H 4.830595 3.950476 1.096641 1.778327 0.000000 21 H 3.891432 2.861491 1.097332 1.765233 1.769095 22 C 5.427212 4.675815 3.256752 3.679218 2.962809 23 H 5.714129 5.122135 3.042044 3.320810 2.496828 24 H 6.033847 5.484945 4.282888 4.574361 4.010923 25 H 5.977422 4.812897 3.543349 4.221386 3.122912 26 C 3.757626 4.115915 3.266995 3.018492 3.622814 27 H 4.573784 4.989134 4.308206 4.091834 4.547378 28 H 4.243798 4.676501 3.101889 2.639193 3.275321 29 H 2.877199 3.757995 3.470750 3.052471 4.096028 21 22 23 24 25 21 H 0.000000 22 C 4.230047 0.000000 23 H 4.055384 1.096554 0.000000 24 H 5.287508 1.097236 1.764001 0.000000 25 H 4.342506 1.092548 1.764690 1.764450 0.000000 26 C 4.267248 2.469396 2.698614 2.679713 3.465820 27 H 5.327110 2.723135 3.076111 2.468768 3.738349 28 H 4.149879 2.652610 2.413357 2.944191 3.690434 29 H 4.315922 3.456166 3.694294 3.722009 4.370183 26 27 28 29 26 C 0.000000 27 H 1.097893 0.000000 28 H 1.096857 1.765605 0.000000 29 H 1.089401 1.778522 1.757101 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659813 -0.566833 -0.505350 2 6 0 -0.194963 -0.202692 0.770588 3 6 0 -1.361460 0.642952 0.181280 4 6 0 -0.700984 1.371664 -1.032047 5 6 0 0.776433 0.922443 -0.957340 6 6 0 1.390469 1.614015 0.283082 7 6 0 0.724500 0.844626 1.465821 8 1 0 1.469422 0.344204 2.093055 9 1 0 0.149795 1.502216 2.128304 10 1 0 2.480802 1.519691 0.302097 11 1 0 1.165299 2.686248 0.298568 12 1 0 1.335524 1.090042 -1.884368 13 1 0 -1.179084 1.043467 -1.960840 14 1 0 -0.801604 2.462001 -0.976867 15 8 0 -2.461275 -0.195888 -0.181927 16 1 0 -3.155245 0.378913 -0.540389 17 1 0 -1.710247 1.361340 0.938661 18 6 0 -0.644592 -1.337253 1.681400 19 1 0 -1.308939 -2.030655 1.158360 20 1 0 0.216536 -1.899033 2.062822 21 1 0 -1.194078 -0.947877 2.547765 22 6 0 2.017760 -1.225004 -0.190956 23 1 0 1.870980 -2.230031 0.222333 24 1 0 2.600502 -1.338650 -1.113683 25 1 0 2.634206 -0.666522 0.517389 26 6 0 -0.043331 -1.482076 -1.526523 27 1 0 0.537473 -1.520661 -2.457408 28 1 0 -0.101890 -2.506833 -1.139819 29 1 0 -1.061111 -1.171800 -1.760292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3898574 1.1567110 1.0832093 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.2444671196 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.37D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556354/Gau-19245.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -467.114568512 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 201 NOA= 43 NOB= 43 NVA= 158 NVB= 158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=218440814. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.55D-15 1.11D-09 XBig12= 6.49D+01 1.45D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.55D-15 1.11D-09 XBig12= 4.16D+00 2.49D-01. 87 vectors produced by pass 2 Test12= 7.55D-15 1.11D-09 XBig12= 2.42D-02 1.46D-02. 87 vectors produced by pass 3 Test12= 7.55D-15 1.11D-09 XBig12= 3.80D-05 6.75D-04. 87 vectors produced by pass 4 Test12= 7.55D-15 1.11D-09 XBig12= 3.68D-08 1.99D-05. 37 vectors produced by pass 5 Test12= 7.55D-15 1.11D-09 XBig12= 2.35D-11 3.58D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 1.11D-09 XBig12= 1.63D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 475 with 90 vectors. Isotropic polarizability for W= 0.000000 101.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13966 -10.22651 -10.18463 -10.18359 -10.17862 Alpha occ. eigenvalues -- -10.17399 -10.17394 -10.17336 -10.16537 -10.16173 Alpha occ. eigenvalues -- -10.15663 -1.01207 -0.86501 -0.75133 -0.74543 Alpha occ. eigenvalues -- -0.72686 -0.66530 -0.65921 -0.62204 -0.59932 Alpha occ. eigenvalues -- -0.53371 -0.50735 -0.49734 -0.46838 -0.46158 Alpha occ. eigenvalues -- -0.44107 -0.42283 -0.40719 -0.39292 -0.38485 Alpha occ. eigenvalues -- -0.38112 -0.37618 -0.36523 -0.36381 -0.35361 Alpha occ. eigenvalues -- -0.33341 -0.32957 -0.31793 -0.30383 -0.29727 Alpha occ. eigenvalues -- -0.29025 -0.27314 -0.25640 Alpha virt. eigenvalues -- 0.07388 0.08240 0.10056 0.11319 0.12977 Alpha virt. eigenvalues -- 0.14234 0.14718 0.14818 0.16475 0.16945 Alpha virt. eigenvalues -- 0.17486 0.18091 0.18998 0.19452 0.19921 Alpha virt. eigenvalues -- 0.20616 0.21189 0.21876 0.22811 0.24230 Alpha virt. eigenvalues -- 0.24457 0.25672 0.26072 0.26851 0.27800 Alpha virt. eigenvalues -- 0.28510 0.30734 0.31538 0.33385 0.33854 Alpha virt. eigenvalues -- 0.50628 0.51430 0.51930 0.53172 0.53878 Alpha virt. eigenvalues -- 0.56693 0.57147 0.58617 0.61014 0.62258 Alpha virt. eigenvalues -- 0.63164 0.66215 0.66801 0.67204 0.67566 Alpha virt. eigenvalues -- 0.70612 0.72785 0.73260 0.74820 0.77293 Alpha virt. eigenvalues -- 0.78756 0.80232 0.83821 0.84434 0.85204 Alpha virt. eigenvalues -- 0.86299 0.87244 0.88267 0.89555 0.89955 Alpha virt. eigenvalues -- 0.90139 0.91080 0.91521 0.92019 0.92285 Alpha virt. eigenvalues -- 0.93847 0.94180 0.95725 0.96822 0.97289 Alpha virt. eigenvalues -- 0.98309 0.98793 1.00065 1.01044 1.02421 Alpha virt. eigenvalues -- 1.02913 1.03668 1.05709 1.14541 1.18610 Alpha virt. eigenvalues -- 1.24647 1.28475 1.31894 1.34654 1.35900 Alpha virt. eigenvalues -- 1.37185 1.43347 1.46691 1.52532 1.57626 Alpha virt. eigenvalues -- 1.62605 1.65573 1.66954 1.68817 1.71821 Alpha virt. eigenvalues -- 1.74160 1.76587 1.77504 1.77975 1.80512 Alpha virt. eigenvalues -- 1.82514 1.84584 1.87939 1.88780 1.90975 Alpha virt. eigenvalues -- 1.93151 1.94240 1.95038 1.98765 1.99881 Alpha virt. eigenvalues -- 2.04651 2.06104 2.07301 2.08523 2.12883 Alpha virt. eigenvalues -- 2.13822 2.15854 2.16627 2.17779 2.19451 Alpha virt. eigenvalues -- 2.20859 2.24112 2.27369 2.28564 2.31147 Alpha virt. eigenvalues -- 2.33551 2.35303 2.38144 2.39403 2.41403 Alpha virt. eigenvalues -- 2.44382 2.47459 2.47718 2.49387 2.53031 Alpha virt. eigenvalues -- 2.54871 2.61688 2.68700 2.70934 2.73393 Alpha virt. eigenvalues -- 2.76676 2.78255 2.82891 2.85063 2.88154 Alpha virt. eigenvalues -- 2.91035 3.06309 3.89588 4.15410 4.29562 Alpha virt. eigenvalues -- 4.30056 4.31673 4.35588 4.41514 4.60590 Alpha virt. eigenvalues -- 4.64185 4.80569 4.88764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902172 0.363590 -0.054046 -0.074500 0.373838 -0.058756 2 C 0.363590 4.899751 0.385457 -0.065390 -0.028205 -0.061307 3 C -0.054046 0.385457 4.856813 0.334953 -0.058510 -0.016093 4 C -0.074500 -0.065390 0.334953 5.233192 0.361128 -0.034676 5 C 0.373838 -0.028205 -0.058510 0.361128 4.991544 0.380331 6 C -0.058756 -0.061307 -0.016093 -0.034676 0.380331 5.091240 7 C -0.069613 0.376611 -0.037002 -0.012831 -0.067497 0.343324 8 H -0.002842 -0.032457 0.005043 -0.000295 0.002133 -0.029601 9 H 0.006203 -0.030306 -0.010652 0.000195 0.002170 -0.029385 10 H -0.002084 0.001238 0.000062 0.004940 -0.030964 0.366577 11 H 0.004910 0.001429 0.000564 -0.009557 -0.031649 0.363731 12 H -0.035364 0.006049 0.005682 -0.036756 0.356847 -0.039012 13 H -0.001831 -0.001095 -0.028187 0.350920 -0.023567 0.004819 14 H 0.005482 0.003350 -0.023076 0.345662 -0.028582 -0.009017 15 O 0.000431 -0.045037 0.222142 -0.043185 0.001392 0.000017 16 H -0.000010 0.006992 -0.020086 -0.004075 -0.000092 0.000007 17 H 0.007450 -0.050901 0.363049 -0.055669 0.003483 0.000279 18 C -0.044605 0.370991 -0.053332 0.008342 0.004553 0.006648 19 H -0.004751 -0.023611 -0.007204 0.000171 0.000167 -0.000214 20 H -0.006384 -0.027784 0.005282 -0.000164 0.000247 -0.000032 21 H 0.004923 -0.027505 -0.003821 -0.000117 -0.000160 -0.000059 22 C 0.376248 -0.045595 0.005393 0.005871 -0.050264 -0.005974 23 H -0.028133 -0.005691 -0.000008 -0.000187 0.005129 0.000090 24 H -0.029448 0.004909 -0.000134 -0.000028 -0.004415 -0.000509 25 H -0.027224 -0.005864 0.000090 0.000042 -0.006052 0.002321 26 C 0.380978 -0.044544 -0.007030 -0.000825 -0.050199 0.005243 27 H -0.030992 0.004665 0.000147 -0.000993 -0.005183 0.000013 28 H -0.028939 -0.005173 -0.000255 -0.000028 0.005071 -0.000183 29 H -0.023138 -0.006684 -0.001643 -0.000222 -0.004275 0.000004 7 8 9 10 11 12 1 C -0.069613 -0.002842 0.006203 -0.002084 0.004910 -0.035364 2 C 0.376611 -0.032457 -0.030306 0.001238 0.001429 0.006049 3 C -0.037002 0.005043 -0.010652 0.000062 0.000564 0.005682 4 C -0.012831 -0.000295 0.000195 0.004940 -0.009557 -0.036756 5 C -0.067497 0.002133 0.002170 -0.030964 -0.031649 0.356847 6 C 0.343324 -0.029601 -0.029385 0.366577 0.363731 -0.039012 7 C 5.151442 0.365179 0.357827 -0.029272 -0.028365 0.006521 8 H 0.365179 0.595704 -0.036460 -0.011855 0.003803 -0.000182 9 H 0.357827 -0.036460 0.602826 0.003781 -0.007291 -0.000126 10 H -0.029272 -0.011855 0.003781 0.597873 -0.037770 -0.003099 11 H -0.028365 0.003803 -0.007291 -0.037770 0.604176 0.000991 12 H 0.006521 -0.000182 -0.000126 -0.003099 0.000991 0.632270 13 H 0.000135 0.000017 -0.000004 -0.000204 0.000189 -0.003780 14 H -0.000315 0.000025 -0.000109 0.000136 0.006238 0.000628 15 O 0.002164 -0.000065 0.000081 0.000003 -0.000005 -0.000103 16 H -0.000275 0.000006 -0.000020 -0.000001 0.000000 0.000003 17 H -0.007492 0.000201 0.009311 0.000007 -0.000075 -0.000191 18 C -0.050786 -0.004678 0.000121 -0.000127 -0.000117 -0.000221 19 H 0.005058 -0.000002 -0.000158 0.000004 0.000004 0.000001 20 H -0.005128 0.004395 -0.000223 -0.000025 0.000002 0.000002 21 H -0.004612 -0.000125 0.002516 0.000002 -0.000006 0.000003 22 C -0.010013 0.000790 0.000304 0.000854 0.000297 -0.001747 23 H -0.000337 0.000197 -0.000013 -0.000050 -0.000002 -0.000091 24 H 0.000160 -0.000041 -0.000001 0.000292 -0.000014 0.002504 25 H 0.002703 0.002083 -0.000055 0.002003 -0.000050 -0.000112 26 C 0.006364 -0.000050 -0.000159 -0.000014 -0.000153 -0.001813 27 H -0.000153 0.000001 0.000004 -0.000005 -0.000001 0.002740 28 H -0.000020 -0.000002 -0.000001 0.000000 0.000003 -0.000088 29 H 0.000123 0.000002 0.000000 -0.000000 0.000001 -0.000349 13 14 15 16 17 18 1 C -0.001831 0.005482 0.000431 -0.000010 0.007450 -0.044605 2 C -0.001095 0.003350 -0.045037 0.006992 -0.050901 0.370991 3 C -0.028187 -0.023076 0.222142 -0.020086 0.363049 -0.053332 4 C 0.350920 0.345662 -0.043185 -0.004075 -0.055669 0.008342 5 C -0.023567 -0.028582 0.001392 -0.000092 0.003483 0.004553 6 C 0.004819 -0.009017 0.000017 0.000007 0.000279 0.006648 7 C 0.000135 -0.000315 0.002164 -0.000275 -0.007492 -0.050786 8 H 0.000017 0.000025 -0.000065 0.000006 0.000201 -0.004678 9 H -0.000004 -0.000109 0.000081 -0.000020 0.009311 0.000121 10 H -0.000204 0.000136 0.000003 -0.000001 0.000007 -0.000127 11 H 0.000189 0.006238 -0.000005 0.000000 -0.000075 -0.000117 12 H -0.003780 0.000628 -0.000103 0.000003 -0.000191 -0.000221 13 H 0.589149 -0.034590 -0.002441 0.003043 0.004451 -0.000198 14 H -0.034590 0.608416 0.002476 0.000328 -0.005108 -0.000155 15 O -0.002441 0.002476 8.292901 0.227000 -0.041363 0.000872 16 H 0.003043 0.000328 0.227000 0.404285 -0.004636 0.000014 17 H 0.004451 -0.005108 -0.041363 -0.004636 0.668236 -0.002370 18 C -0.000198 -0.000155 0.000872 0.000014 -0.002370 5.143278 19 H -0.000009 -0.000003 0.007097 -0.000295 0.000135 0.368278 20 H 0.000005 0.000003 0.000178 0.000002 -0.000170 0.363114 21 H 0.000003 -0.000004 -0.000047 -0.000065 0.002590 0.365409 22 C -0.000041 -0.000150 -0.000057 0.000007 -0.000222 -0.002989 23 H -0.000001 0.000004 -0.000001 0.000000 -0.000002 0.001700 24 H -0.000003 -0.000001 0.000000 -0.000000 0.000004 0.000010 25 H -0.000002 -0.000001 0.000000 -0.000000 0.000001 -0.000132 26 C -0.000197 0.000215 -0.010534 0.000240 -0.000067 -0.002362 27 H 0.000635 -0.000020 0.000299 -0.000019 0.000015 -0.000044 28 H -0.000068 0.000000 0.000052 0.000003 -0.000005 0.001865 29 H 0.003265 0.000038 0.019581 -0.000192 0.000412 -0.000382 19 20 21 22 23 24 1 C -0.004751 -0.006384 0.004923 0.376248 -0.028133 -0.029448 2 C -0.023611 -0.027784 -0.027505 -0.045595 -0.005691 0.004909 3 C -0.007204 0.005282 -0.003821 0.005393 -0.000008 -0.000134 4 C 0.000171 -0.000164 -0.000117 0.005871 -0.000187 -0.000028 5 C 0.000167 0.000247 -0.000160 -0.050264 0.005129 -0.004415 6 C -0.000214 -0.000032 -0.000059 -0.005974 0.000090 -0.000509 7 C 0.005058 -0.005128 -0.004612 -0.010013 -0.000337 0.000160 8 H -0.000002 0.004395 -0.000125 0.000790 0.000197 -0.000041 9 H -0.000158 -0.000223 0.002516 0.000304 -0.000013 -0.000001 10 H 0.000004 -0.000025 0.000002 0.000854 -0.000050 0.000292 11 H 0.000004 0.000002 -0.000006 0.000297 -0.000002 -0.000014 12 H 0.000001 0.000002 0.000003 -0.001747 -0.000091 0.002504 13 H -0.000009 0.000005 0.000003 -0.000041 -0.000001 -0.000003 14 H -0.000003 0.000003 -0.000004 -0.000150 0.000004 -0.000001 15 O 0.007097 0.000178 -0.000047 -0.000057 -0.000001 0.000000 16 H -0.000295 0.000002 -0.000065 0.000007 0.000000 -0.000000 17 H 0.000135 -0.000170 0.002590 -0.000222 -0.000002 0.000004 18 C 0.368278 0.363114 0.365409 -0.002989 0.001700 0.000010 19 H 0.545295 -0.030639 -0.029412 -0.000230 0.000118 -0.000009 20 H -0.030639 0.591244 -0.033157 0.002010 0.002654 -0.000068 21 H -0.029412 -0.033157 0.586723 -0.000040 -0.000087 0.000002 22 C -0.000230 0.002010 -0.000040 5.169883 0.366736 0.366693 23 H 0.000118 0.002654 -0.000087 0.366736 0.578815 -0.032293 24 H -0.000009 -0.000068 0.000002 0.366693 -0.032293 0.584482 25 H 0.000015 0.000101 -0.000015 0.364978 -0.030987 -0.031048 26 C 0.002124 -0.000251 -0.000031 -0.070039 -0.005175 -0.004431 27 H -0.000048 -0.000015 0.000002 -0.005297 -0.000317 0.004704 28 H 0.001546 0.000093 -0.000057 -0.005872 0.005092 -0.000354 29 H 0.000293 0.000007 -0.000007 0.005090 -0.000011 0.000017 25 26 27 28 29 1 C -0.027224 0.380978 -0.030992 -0.028939 -0.023138 2 C -0.005864 -0.044544 0.004665 -0.005173 -0.006684 3 C 0.000090 -0.007030 0.000147 -0.000255 -0.001643 4 C 0.000042 -0.000825 -0.000993 -0.000028 -0.000222 5 C -0.006052 -0.050199 -0.005183 0.005071 -0.004275 6 C 0.002321 0.005243 0.000013 -0.000183 0.000004 7 C 0.002703 0.006364 -0.000153 -0.000020 0.000123 8 H 0.002083 -0.000050 0.000001 -0.000002 0.000002 9 H -0.000055 -0.000159 0.000004 -0.000001 0.000000 10 H 0.002003 -0.000014 -0.000005 0.000000 -0.000000 11 H -0.000050 -0.000153 -0.000001 0.000003 0.000001 12 H -0.000112 -0.001813 0.002740 -0.000088 -0.000349 13 H -0.000002 -0.000197 0.000635 -0.000068 0.003265 14 H -0.000001 0.000215 -0.000020 0.000000 0.000038 15 O 0.000000 -0.010534 0.000299 0.000052 0.019581 16 H -0.000000 0.000240 -0.000019 0.000003 -0.000192 17 H 0.000001 -0.000067 0.000015 -0.000005 0.000412 18 C -0.000132 -0.002362 -0.000044 0.001865 -0.000382 19 H 0.000015 0.002124 -0.000048 0.001546 0.000293 20 H 0.000101 -0.000251 -0.000015 0.000093 0.000007 21 H -0.000015 -0.000031 0.000002 -0.000057 -0.000007 22 C 0.364978 -0.070039 -0.005297 -0.005872 0.005090 23 H -0.030987 -0.005175 -0.000317 0.005092 -0.000011 24 H -0.031048 -0.004431 0.004704 -0.000354 0.000017 25 H 0.579726 0.005779 -0.000050 0.000034 -0.000185 26 C 0.005779 5.180183 0.359003 0.367486 0.359102 27 H -0.000050 0.359003 0.603521 -0.033873 -0.027057 28 H 0.000034 0.367486 -0.033873 0.583672 -0.027870 29 H -0.000185 0.359102 -0.027057 -0.027870 0.535160 Mulliken charges: 1 1 C 0.096437 2 C 0.082118 3 C 0.136403 4 C -0.305916 5 C -0.098418 6 C -0.279826 7 C -0.293901 8 H 0.139079 9 H 0.129623 10 H 0.137696 11 H 0.128718 12 H 0.108791 13 H 0.139585 14 H 0.128131 15 O -0.633849 16 H 0.387837 17 H 0.108648 18 C -0.472697 19 H 0.166278 20 H 0.134702 21 H 0.137153 22 C -0.466622 23 H 0.142849 24 H 0.139018 25 H 0.141900 26 C -0.468845 27 H 0.128318 28 H 0.137869 29 H 0.168922 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096437 2 C 0.082118 3 C 0.245051 4 C -0.038200 5 C 0.010372 6 C -0.013413 7 C -0.025199 15 O -0.246011 18 C -0.034563 22 C -0.042855 26 C -0.033737 APT charges: 1 1 C 0.075696 2 C 0.042915 3 C 0.468438 4 C 0.006801 5 C 0.084891 6 C 0.075436 7 C 0.063111 8 H -0.035630 9 H -0.046577 10 H -0.044434 11 H -0.050968 12 H -0.064212 13 H -0.032547 14 H -0.050977 15 O -0.576011 16 H 0.223066 17 H -0.105122 18 C 0.057772 19 H 0.000253 20 H -0.028176 21 H -0.029517 22 C 0.049983 23 H -0.026266 24 H -0.030929 25 H -0.016924 26 C 0.034889 27 H -0.040475 28 H -0.027770 29 H 0.023283 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.075696 2 C 0.042915 3 C 0.363316 4 C -0.076723 5 C 0.020679 6 C -0.019966 7 C -0.019095 15 O -0.352945 18 C 0.000333 22 C -0.024136 26 C -0.010073 Electronic spatial extent (au): = 1531.0896 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1989 Y= 1.4071 Z= -0.2586 Tot= 1.4445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0400 YY= -69.7212 ZZ= -69.6387 XY= -4.1324 XZ= 1.6037 YZ= -0.4892 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7600 YY= -0.9212 ZZ= -0.8388 XY= -4.1324 XZ= 1.6037 YZ= -0.4892 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.2453 YYY= -0.0727 ZZZ= -2.1550 XYY= -5.8800 XXY= 11.4842 XXZ= -7.0624 XZZ= -4.6956 YZZ= 1.0077 YYZ= 0.8247 XYZ= 0.5690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -718.8709 YYYY= -667.2734 ZZZZ= -586.8473 XXXY= -28.3041 XXXZ= 29.2888 YYYX= -1.1371 YYYZ= -1.3540 ZZZX= 0.2326 ZZZY= 0.0241 XXYY= -247.0016 XXZZ= -221.6000 YYZZ= -216.0208 XXYZ= -3.8564 YYXZ= 0.6325 ZZXY= -3.9647 N-N= 7.152444671196D+02 E-N=-2.514189479051D+03 KE= 4.626326546532D+02 Exact polarizability: 103.006 -1.434 102.124 0.206 0.568 98.659 Approx polarizability: 145.355 -1.368 144.601 0.911 1.429 141.257 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.1404 -6.1406 -1.7603 -0.0010 -0.0005 -0.0003 Low frequencies --- 125.2066 186.5663 212.3370 Diagonal vibrational polarizability: 19.1633739 2.7622473 32.4704441 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 125.2064 186.5652 212.3357 Red. masses -- 1.8853 1.4545 1.2854 Frc consts -- 0.0174 0.0298 0.0341 IR Inten -- 0.8073 0.6963 0.1485 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 2 6 0.01 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 3 6 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 4 6 0.01 -0.07 -0.08 -0.00 -0.01 -0.02 0.00 -0.03 -0.03 5 6 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 6 6 -0.07 0.03 0.03 -0.02 -0.01 0.00 0.02 -0.01 -0.02 7 6 0.01 -0.06 0.02 -0.01 -0.02 0.00 -0.03 0.03 -0.01 8 1 0.06 -0.09 -0.07 -0.01 -0.02 0.01 -0.05 0.07 0.05 9 1 0.04 -0.12 0.10 -0.01 -0.02 0.01 -0.06 0.06 -0.06 10 1 -0.06 0.17 0.04 -0.01 -0.01 -0.00 0.01 -0.07 -0.01 11 1 -0.20 0.01 0.04 -0.02 -0.01 0.01 0.07 -0.00 -0.04 12 1 0.06 0.00 0.03 0.00 -0.00 -0.00 0.01 -0.03 -0.01 13 1 0.04 -0.21 -0.05 -0.01 -0.03 -0.01 0.01 -0.07 -0.02 14 1 -0.05 -0.07 -0.22 -0.00 -0.00 -0.04 -0.01 -0.03 -0.06 15 8 -0.06 0.11 0.10 -0.04 0.07 0.03 -0.04 0.02 0.08 16 1 -0.02 0.15 0.07 -0.01 0.11 0.03 -0.07 0.04 0.17 17 1 0.13 0.10 -0.03 0.05 0.04 0.01 0.04 0.03 -0.01 18 6 -0.05 -0.04 -0.07 -0.02 -0.04 -0.06 0.02 -0.01 -0.01 19 1 -0.03 -0.02 -0.13 -0.12 0.06 -0.06 0.33 -0.23 -0.12 20 1 -0.07 -0.06 -0.04 -0.03 -0.15 -0.18 0.05 0.24 0.28 21 1 -0.09 -0.07 -0.09 0.09 -0.07 0.02 -0.33 -0.06 -0.21 22 6 0.06 0.04 -0.00 0.06 0.07 -0.03 -0.01 -0.03 0.04 23 1 0.09 0.14 0.26 0.15 -0.07 -0.35 -0.04 -0.15 -0.26 24 1 -0.07 -0.20 -0.05 0.18 0.44 0.01 0.16 0.26 0.11 25 1 0.16 0.20 -0.22 -0.10 -0.06 0.22 -0.16 -0.20 0.31 26 6 0.04 -0.03 0.03 0.02 -0.08 0.07 0.03 0.04 -0.06 27 1 -0.15 0.21 -0.10 0.16 -0.40 0.18 0.01 0.17 -0.08 28 1 0.34 -0.09 -0.09 -0.25 0.02 0.30 0.10 -0.00 -0.17 29 1 -0.08 -0.22 0.28 0.11 0.06 -0.17 0.01 0.01 -0.01 4 5 6 A A A Frequencies -- 218.5941 231.9950 246.7612 Red. masses -- 1.1534 1.8669 2.2206 Frc consts -- 0.0325 0.0592 0.0797 IR Inten -- 0.5317 0.1225 1.1393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 0.00 0.03 2 6 -0.01 -0.01 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 3 6 -0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.03 -0.00 -0.00 4 6 0.00 -0.03 -0.01 -0.02 -0.00 -0.01 0.02 0.03 0.04 5 6 0.00 -0.02 0.01 -0.00 0.01 -0.02 0.00 -0.01 0.00 6 6 0.01 -0.01 -0.00 -0.00 0.03 -0.04 0.04 -0.02 -0.01 7 6 -0.02 0.01 -0.00 -0.01 0.03 -0.03 -0.06 0.07 -0.00 8 1 -0.03 0.03 0.03 -0.00 0.05 -0.01 -0.11 0.13 0.10 9 1 -0.04 0.02 -0.04 -0.02 0.03 -0.05 -0.11 0.13 -0.11 10 1 0.00 -0.04 0.00 -0.00 0.03 -0.03 0.03 -0.13 0.01 11 1 0.03 -0.01 -0.01 -0.01 0.02 -0.04 0.15 -0.00 -0.05 12 1 0.01 -0.03 0.00 -0.02 0.02 -0.03 -0.01 -0.03 -0.01 13 1 0.02 -0.06 -0.01 -0.03 -0.01 0.00 0.01 0.08 0.03 14 1 -0.01 -0.03 -0.04 -0.02 -0.00 -0.02 0.05 0.03 0.08 15 8 -0.03 0.01 0.01 -0.03 0.02 0.07 -0.05 0.07 -0.12 16 1 0.00 0.01 -0.04 -0.08 0.03 0.17 -0.01 0.14 -0.07 17 1 0.00 0.01 -0.02 0.03 0.03 0.01 -0.05 -0.03 0.01 18 6 0.01 0.02 0.05 0.09 -0.07 -0.09 0.17 -0.11 -0.06 19 1 -0.33 0.23 0.21 -0.05 0.04 -0.07 0.25 -0.16 -0.10 20 1 -0.01 -0.22 -0.28 0.12 -0.17 -0.32 0.27 -0.03 -0.16 21 1 0.39 0.09 0.27 0.26 -0.16 0.07 0.15 -0.29 0.01 22 6 0.00 -0.00 0.01 -0.07 -0.06 0.16 -0.01 0.01 0.03 23 1 0.01 -0.09 -0.19 -0.22 0.05 0.37 0.00 0.01 0.03 24 1 0.10 0.20 0.05 -0.04 -0.34 0.22 -0.01 0.02 0.03 25 1 -0.10 -0.11 0.18 -0.04 0.01 0.07 -0.02 0.02 0.03 26 6 0.04 0.03 -0.06 0.06 0.03 -0.06 -0.08 -0.05 0.12 27 1 -0.06 0.29 -0.13 0.24 -0.14 0.06 -0.31 0.13 -0.03 28 1 0.25 -0.05 -0.23 -0.19 0.08 0.02 0.22 -0.09 0.06 29 1 -0.04 -0.09 0.11 0.15 0.17 -0.29 -0.20 -0.21 0.41 7 8 9 A A A Frequencies -- 262.7721 264.4635 282.9826 Red. masses -- 1.1141 2.3804 2.6829 Frc consts -- 0.0453 0.0981 0.1266 IR Inten -- 100.2580 3.8114 4.6435 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.04 -0.02 2 6 0.00 -0.00 -0.01 -0.02 -0.02 -0.01 -0.02 -0.07 -0.01 3 6 0.00 -0.02 -0.03 -0.03 0.00 0.07 -0.03 -0.02 0.00 4 6 0.02 -0.01 -0.02 -0.05 0.08 0.12 -0.01 -0.01 0.03 5 6 0.02 0.00 0.01 -0.07 -0.01 -0.04 -0.01 -0.02 0.01 6 6 -0.00 0.01 0.02 0.09 -0.09 -0.09 -0.05 -0.01 0.02 7 6 -0.01 0.00 0.01 0.04 -0.02 -0.06 -0.03 -0.06 -0.01 8 1 -0.02 -0.00 0.01 0.01 -0.03 -0.03 -0.01 -0.09 -0.05 9 1 -0.03 -0.01 0.01 0.08 0.04 -0.09 -0.02 -0.11 0.03 10 1 -0.00 0.02 0.04 0.08 -0.23 -0.16 -0.05 0.06 0.04 11 1 -0.01 0.01 0.02 0.23 -0.06 -0.06 -0.12 -0.02 0.04 12 1 0.04 0.00 0.02 -0.16 -0.02 -0.10 -0.01 0.01 0.02 13 1 0.02 -0.02 -0.01 -0.15 0.21 0.13 -0.02 0.00 0.03 14 1 0.01 -0.00 -0.02 0.03 0.09 0.24 0.01 -0.01 0.04 15 8 0.00 -0.02 -0.05 -0.02 0.02 -0.02 -0.13 0.15 -0.09 16 1 -0.39 0.10 0.89 -0.12 0.07 0.25 -0.01 0.28 -0.10 17 1 -0.01 -0.03 -0.03 -0.04 -0.08 0.13 0.03 -0.03 0.04 18 6 -0.00 0.02 0.01 -0.11 0.01 -0.02 0.13 0.03 0.19 19 1 -0.05 0.04 0.05 -0.10 0.04 -0.07 0.21 -0.19 0.37 20 1 -0.01 -0.01 -0.01 -0.17 -0.03 0.06 0.23 0.24 0.28 21 1 0.05 0.05 0.03 -0.17 0.05 -0.07 0.11 0.14 0.13 22 6 0.01 -0.01 -0.02 0.04 0.11 0.07 0.03 0.00 -0.03 23 1 0.02 -0.01 -0.01 0.09 0.15 0.20 0.07 0.05 0.09 24 1 -0.01 -0.01 -0.03 0.04 0.02 0.09 -0.03 -0.10 -0.06 25 1 0.03 -0.00 -0.04 0.02 0.22 -0.00 0.08 0.09 -0.15 26 6 -0.02 0.01 0.02 0.13 -0.09 -0.03 0.09 -0.02 -0.09 27 1 -0.04 -0.01 0.01 0.11 0.07 -0.05 0.24 -0.13 0.02 28 1 -0.04 0.02 0.02 0.33 -0.12 -0.09 -0.09 0.00 -0.04 29 1 -0.02 0.04 0.02 0.07 -0.23 0.01 0.16 0.07 -0.29 10 11 12 A A A Frequencies -- 336.2572 386.3032 398.8288 Red. masses -- 1.9982 2.7671 2.6146 Frc consts -- 0.1331 0.2433 0.2450 IR Inten -- 4.4078 0.8905 0.9734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 -0.06 0.05 -0.04 0.01 -0.02 0.08 2 6 0.01 0.00 0.01 -0.06 0.03 -0.06 0.01 -0.04 0.06 3 6 0.03 0.04 0.02 -0.04 0.04 -0.09 0.00 -0.06 0.01 4 6 -0.03 0.03 0.01 0.01 0.01 -0.11 0.01 -0.10 -0.00 5 6 -0.05 0.01 -0.02 0.01 0.04 0.00 0.00 -0.09 -0.01 6 6 -0.10 0.07 -0.03 0.09 -0.13 0.08 0.02 -0.02 -0.09 7 6 0.12 -0.10 -0.01 0.03 -0.15 0.01 0.09 -0.00 -0.02 8 1 0.24 -0.20 -0.24 -0.04 -0.32 -0.04 0.13 -0.00 -0.07 9 1 0.26 -0.20 0.21 0.12 -0.15 0.09 0.16 0.03 0.01 10 1 -0.07 0.31 -0.09 0.08 -0.25 0.02 0.03 0.05 -0.13 11 1 -0.34 0.02 0.03 0.22 -0.10 0.20 -0.04 -0.03 -0.12 12 1 -0.04 0.00 -0.02 0.07 0.05 0.04 -0.03 -0.19 -0.05 13 1 -0.09 0.02 0.04 0.11 -0.06 -0.14 -0.01 -0.09 0.01 14 1 0.00 0.04 -0.01 -0.06 0.01 -0.18 0.02 -0.10 -0.02 15 8 0.08 0.02 -0.10 -0.01 -0.07 0.06 -0.04 0.01 -0.07 16 1 0.01 0.04 0.07 -0.07 -0.18 -0.01 0.02 0.09 -0.07 17 1 -0.01 -0.00 0.04 -0.03 0.10 -0.14 -0.01 -0.04 -0.01 18 6 0.03 -0.00 0.01 0.09 0.05 0.02 -0.04 -0.07 0.03 19 1 0.07 -0.04 0.00 0.12 -0.09 0.16 -0.04 -0.02 -0.05 20 1 0.04 0.03 0.03 0.20 0.20 -0.01 -0.09 -0.13 0.04 21 1 0.00 -0.02 -0.00 0.14 0.06 0.04 -0.09 -0.10 0.01 22 6 -0.07 -0.02 0.10 -0.06 0.17 0.08 0.08 0.12 0.08 23 1 -0.13 -0.10 -0.11 0.01 0.19 0.16 0.23 0.13 0.16 24 1 0.11 0.16 0.19 0.03 0.15 0.13 0.08 0.14 0.08 25 1 -0.21 -0.14 0.32 -0.15 0.27 0.07 0.01 0.26 0.02 26 6 -0.01 -0.04 0.01 -0.06 -0.00 -0.00 -0.11 0.20 -0.00 27 1 -0.08 0.06 -0.03 -0.09 -0.04 -0.02 -0.09 0.19 0.01 28 1 0.13 -0.06 -0.03 -0.03 0.02 0.06 -0.38 0.16 -0.14 29 1 -0.06 -0.13 0.10 -0.08 -0.03 0.02 -0.03 0.46 0.00 13 14 15 A A A Frequencies -- 419.2193 433.8297 489.5875 Red. masses -- 3.3453 2.2517 2.0376 Frc consts -- 0.3464 0.2497 0.2878 IR Inten -- 3.8225 0.4016 1.6196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.07 0.02 -0.05 0.05 0.09 -0.01 -0.04 0.08 2 6 -0.05 0.01 0.08 -0.04 0.09 0.10 -0.08 0.06 0.01 3 6 0.08 0.12 0.05 -0.07 0.05 0.01 -0.09 0.04 -0.07 4 6 0.07 0.02 -0.03 -0.06 -0.08 -0.05 0.09 0.11 0.00 5 6 -0.02 -0.13 -0.01 -0.05 0.00 0.04 0.05 -0.10 0.00 6 6 -0.09 -0.05 -0.01 0.07 -0.02 -0.00 -0.03 0.02 -0.03 7 6 -0.10 0.05 0.05 0.10 0.02 0.06 0.01 -0.02 -0.03 8 1 -0.10 0.18 0.16 0.12 -0.09 -0.05 0.06 -0.16 -0.19 9 1 -0.18 0.10 -0.07 0.26 0.08 0.14 0.16 -0.04 0.13 10 1 -0.09 0.02 0.06 0.06 -0.14 -0.11 -0.01 0.21 0.04 11 1 -0.14 -0.06 -0.13 0.18 -0.00 0.02 -0.21 -0.02 -0.10 12 1 0.06 -0.23 0.02 -0.05 -0.06 0.03 0.08 -0.20 0.00 13 1 -0.04 -0.00 0.03 0.02 -0.32 -0.00 0.04 0.46 -0.10 14 1 0.20 0.03 -0.10 -0.17 -0.08 -0.29 0.32 0.11 0.28 15 8 0.21 0.04 0.02 -0.02 0.00 -0.08 -0.08 -0.07 0.06 16 1 0.06 -0.05 0.17 -0.07 -0.00 0.02 -0.13 -0.17 -0.02 17 1 0.04 0.16 -0.01 -0.13 0.10 -0.06 -0.11 0.07 -0.12 18 6 0.02 -0.08 0.03 0.01 -0.03 -0.01 0.02 0.01 -0.02 19 1 0.08 -0.10 -0.01 0.08 -0.00 -0.14 0.07 -0.03 -0.03 20 1 0.10 -0.02 -0.06 0.06 -0.02 -0.10 0.11 0.07 -0.12 21 1 0.02 -0.22 0.10 -0.03 -0.22 0.05 0.04 -0.12 0.05 22 6 -0.06 0.11 -0.04 -0.06 -0.03 -0.08 0.04 -0.03 -0.02 23 1 0.16 0.13 0.07 -0.06 -0.05 -0.14 0.14 -0.07 -0.08 24 1 -0.13 0.14 -0.09 -0.23 -0.01 -0.19 -0.07 0.07 -0.10 25 1 -0.09 0.29 -0.16 0.11 -0.13 -0.15 0.11 -0.04 -0.07 26 6 -0.01 -0.06 -0.12 0.11 0.02 0.02 0.04 0.01 0.03 27 1 0.15 0.06 -0.03 0.29 0.08 0.13 0.08 0.11 0.05 28 1 -0.03 -0.10 -0.23 0.14 0.01 -0.01 0.04 -0.02 -0.07 29 1 0.02 -0.06 -0.27 0.13 -0.07 -0.17 0.05 0.04 0.01 16 17 18 A A A Frequencies -- 530.0829 582.6560 628.5461 Red. masses -- 3.5691 3.7675 3.4913 Frc consts -- 0.5909 0.7536 0.8127 IR Inten -- 1.5286 0.3729 0.1158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 -0.06 0.03 -0.12 -0.02 0.03 -0.07 -0.05 2 6 0.01 0.00 0.01 0.02 0.14 -0.03 0.06 0.00 0.11 3 6 -0.02 -0.09 0.03 -0.07 0.06 0.07 -0.01 0.03 -0.11 4 6 0.13 -0.08 0.09 -0.08 -0.07 0.09 -0.07 0.13 -0.14 5 6 0.15 0.00 0.08 -0.04 -0.10 0.07 -0.08 0.08 -0.01 6 6 0.12 0.16 0.04 -0.03 -0.05 0.08 0.01 0.03 0.04 7 6 0.10 0.10 -0.01 0.01 0.03 0.09 0.12 0.09 0.15 8 1 0.09 0.08 -0.01 -0.03 -0.08 0.06 0.16 0.20 0.20 9 1 0.09 0.08 -0.00 0.04 0.01 0.12 0.09 0.14 0.09 10 1 0.14 0.41 0.13 -0.02 0.00 0.06 0.00 -0.08 -0.13 11 1 -0.14 0.11 -0.06 -0.06 -0.06 0.01 0.13 0.06 0.07 12 1 0.10 -0.02 0.05 -0.09 0.02 0.06 0.01 0.16 0.06 13 1 0.26 -0.16 0.05 -0.10 -0.17 0.14 -0.03 0.30 -0.23 14 1 0.01 -0.09 0.04 -0.03 -0.06 -0.07 -0.03 0.13 0.04 15 8 -0.12 -0.04 -0.01 -0.00 -0.00 -0.04 -0.06 -0.02 0.00 16 1 -0.04 0.05 -0.02 -0.03 -0.02 -0.02 -0.07 -0.04 -0.02 17 1 -0.05 -0.08 0.01 -0.12 0.01 0.10 -0.03 0.10 -0.18 18 6 -0.02 -0.00 -0.02 0.09 0.23 -0.18 -0.03 -0.11 0.10 19 1 -0.02 0.06 -0.10 0.13 0.24 -0.25 -0.01 -0.04 -0.02 20 1 -0.08 -0.07 0.02 0.12 0.23 -0.24 -0.07 -0.19 0.09 21 1 -0.07 -0.02 -0.04 0.07 0.12 -0.15 -0.08 -0.21 0.12 22 6 -0.14 0.10 -0.02 0.15 -0.06 0.04 0.11 -0.05 0.03 23 1 -0.00 0.09 0.02 0.30 -0.06 0.09 0.10 -0.02 0.11 24 1 -0.07 0.17 0.02 0.19 -0.01 0.05 0.24 -0.11 0.11 25 1 -0.27 0.23 -0.02 0.07 0.07 0.01 0.00 0.02 0.07 26 6 -0.06 -0.14 -0.12 -0.09 -0.07 -0.11 -0.08 -0.12 -0.13 27 1 0.01 -0.17 -0.07 -0.11 -0.03 -0.13 -0.11 -0.11 -0.15 28 1 0.03 -0.11 -0.03 -0.22 -0.10 -0.22 -0.13 -0.13 -0.16 29 1 -0.08 -0.27 -0.21 -0.05 0.09 -0.06 -0.07 -0.04 -0.08 19 20 21 A A A Frequencies -- 651.6261 727.3637 797.8561 Red. masses -- 3.0022 3.3345 1.5752 Frc consts -- 0.7511 1.0394 0.5908 IR Inten -- 4.8423 1.0020 3.1074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.04 -0.12 -0.14 0.21 -0.00 -0.01 -0.01 2 6 0.18 -0.01 0.01 0.02 -0.09 -0.11 0.06 -0.05 -0.04 3 6 0.10 -0.13 -0.08 0.06 -0.04 -0.09 -0.08 0.10 0.04 4 6 -0.02 0.00 -0.05 -0.09 0.07 -0.04 -0.04 0.07 -0.02 5 6 -0.07 -0.09 -0.02 -0.08 0.07 0.13 0.01 -0.05 0.01 6 6 -0.08 -0.09 0.03 0.09 0.13 0.03 0.06 -0.02 0.02 7 6 0.06 0.01 0.14 0.01 -0.01 -0.13 0.07 -0.04 0.01 8 1 0.06 0.15 0.25 -0.03 0.02 -0.06 -0.11 0.20 0.41 9 1 -0.09 0.01 0.01 -0.13 -0.11 -0.15 -0.20 0.11 -0.38 10 1 -0.08 -0.07 -0.07 0.08 -0.02 -0.04 0.10 0.39 -0.03 11 1 -0.07 -0.09 0.00 0.20 0.15 0.13 -0.35 -0.11 0.07 12 1 0.05 -0.14 0.04 -0.08 -0.11 0.10 -0.00 -0.11 -0.01 13 1 -0.10 0.36 -0.14 0.06 -0.00 -0.10 -0.03 -0.12 0.04 14 1 0.12 -0.01 0.32 -0.25 0.06 -0.03 0.00 0.09 -0.27 15 8 -0.07 0.01 -0.00 0.05 0.03 0.03 -0.02 -0.02 -0.01 16 1 0.08 0.20 0.00 0.06 0.04 0.01 -0.11 -0.15 -0.04 17 1 0.16 -0.13 -0.07 0.19 -0.09 0.01 -0.10 0.02 0.10 18 6 0.06 0.10 -0.08 0.02 0.01 -0.05 0.01 -0.02 -0.01 19 1 -0.01 0.21 -0.14 -0.01 -0.02 0.03 -0.05 -0.03 0.07 20 1 -0.08 -0.03 0.04 0.02 0.04 -0.02 -0.05 -0.04 0.11 21 1 0.02 0.23 -0.17 0.05 0.11 -0.07 0.02 0.14 -0.07 22 6 -0.14 0.06 -0.03 0.01 -0.04 0.04 -0.01 -0.01 -0.01 23 1 -0.17 0.07 -0.03 0.36 -0.11 -0.00 -0.01 -0.00 0.00 24 1 -0.15 0.04 -0.03 -0.22 0.18 -0.13 0.00 -0.01 -0.00 25 1 -0.13 0.04 -0.03 0.09 0.06 -0.10 -0.04 0.02 -0.00 26 6 0.04 0.03 0.05 -0.03 -0.04 0.02 0.03 0.03 0.03 27 1 0.16 0.13 0.12 0.16 0.21 0.13 0.02 0.02 0.03 28 1 0.09 -0.00 -0.02 -0.11 -0.14 -0.26 0.02 0.04 0.04 29 1 0.05 -0.02 -0.07 0.02 0.04 -0.13 0.03 0.04 0.05 22 23 24 A A A Frequencies -- 855.2147 864.5785 879.9795 Red. masses -- 2.0647 2.9220 1.8632 Frc consts -- 0.8897 1.2869 0.8501 IR Inten -- 0.6711 6.3315 1.1953 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.04 0.01 -0.07 0.02 -0.00 -0.02 2 6 -0.09 0.04 -0.01 -0.03 -0.06 -0.08 0.02 -0.06 -0.08 3 6 0.03 -0.05 -0.08 -0.04 0.06 -0.14 -0.04 0.05 0.04 4 6 -0.13 -0.10 0.02 0.03 -0.09 0.08 -0.07 0.01 -0.04 5 6 0.01 -0.04 -0.07 -0.14 -0.08 0.25 0.02 -0.12 -0.03 6 6 0.14 0.05 0.05 -0.04 -0.00 -0.02 0.06 0.12 0.04 7 6 0.01 -0.01 0.05 0.08 0.06 -0.02 -0.03 0.05 0.09 8 1 -0.20 -0.12 0.20 0.12 0.14 -0.00 0.13 -0.06 -0.19 9 1 0.01 0.13 -0.09 0.06 0.07 -0.05 -0.00 -0.23 0.40 10 1 0.17 0.38 0.08 -0.05 -0.09 -0.28 0.03 -0.18 0.20 11 1 -0.21 -0.03 0.12 0.03 0.01 -0.17 0.35 0.19 -0.19 12 1 -0.10 -0.09 -0.15 -0.23 0.10 0.24 0.04 -0.32 -0.06 13 1 -0.26 0.24 -0.04 0.27 0.08 -0.09 -0.25 0.05 0.03 14 1 -0.12 -0.12 0.41 0.18 -0.09 0.17 0.12 0.03 -0.08 15 8 0.07 0.05 0.02 0.06 0.04 0.02 0.01 -0.00 -0.01 16 1 0.08 0.08 0.04 -0.09 -0.15 0.01 -0.05 -0.08 -0.03 17 1 0.08 0.06 -0.16 0.04 0.17 -0.20 -0.02 -0.03 0.13 18 6 -0.05 -0.00 0.01 -0.02 -0.03 -0.02 0.00 -0.05 -0.02 19 1 0.04 -0.13 0.08 -0.05 -0.16 0.19 -0.10 -0.10 0.18 20 1 0.13 0.15 -0.14 0.04 0.08 0.01 -0.05 -0.02 0.14 21 1 0.03 -0.15 0.13 0.08 0.10 -0.02 0.07 0.22 -0.10 22 6 -0.00 -0.00 -0.01 -0.01 0.02 -0.03 -0.03 0.02 -0.01 23 1 -0.02 -0.00 -0.01 -0.18 0.07 0.02 -0.06 0.03 0.00 24 1 0.02 -0.01 0.00 0.10 -0.09 0.06 0.00 -0.00 0.01 25 1 -0.02 0.01 -0.00 -0.07 -0.01 0.04 -0.05 0.02 0.00 26 6 0.01 0.01 0.00 0.04 0.04 -0.01 0.02 0.01 0.00 27 1 -0.04 -0.02 -0.03 -0.12 -0.17 -0.09 -0.04 -0.04 -0.03 28 1 0.01 0.02 0.04 0.05 0.12 0.21 -0.00 0.03 0.05 29 1 0.01 0.02 0.04 -0.01 0.00 0.14 0.01 0.04 0.07 25 26 27 A A A Frequencies -- 924.4060 936.3694 957.3038 Red. masses -- 2.0647 2.3080 1.9692 Frc consts -- 1.0395 1.1923 1.0632 IR Inten -- 6.0016 4.0844 1.8247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 0.01 0.01 -0.05 -0.03 0.14 0.03 2 6 -0.10 -0.03 -0.08 -0.05 0.02 -0.01 0.02 0.00 0.04 3 6 0.06 -0.06 0.02 0.05 -0.10 0.04 0.02 -0.04 0.00 4 6 0.06 0.06 0.01 -0.10 0.13 -0.09 0.03 0.03 -0.02 5 6 -0.00 0.04 -0.03 0.03 -0.09 0.11 -0.08 -0.06 0.06 6 6 -0.01 -0.03 -0.09 -0.01 -0.09 0.08 0.07 0.06 -0.05 7 6 0.03 0.04 0.18 0.03 0.11 -0.11 -0.06 -0.08 0.02 8 1 0.02 0.00 0.16 0.03 -0.05 -0.24 -0.15 -0.13 0.08 9 1 0.10 0.15 0.13 0.26 0.19 0.00 -0.14 -0.11 -0.02 10 1 0.00 0.09 -0.22 -0.00 0.07 0.17 0.07 0.10 -0.10 11 1 -0.09 -0.04 -0.17 -0.16 -0.13 -0.08 -0.03 0.04 -0.06 12 1 -0.01 0.04 -0.03 0.29 -0.20 0.25 -0.13 -0.44 -0.04 13 1 0.12 -0.19 0.07 -0.07 -0.06 -0.03 0.12 -0.03 -0.05 14 1 -0.09 0.06 -0.18 -0.19 0.13 -0.19 0.05 0.04 -0.08 15 8 -0.02 -0.02 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.08 0.10 0.01 0.15 0.19 0.02 0.05 0.07 0.01 17 1 0.08 -0.17 0.13 0.10 -0.26 0.22 0.02 -0.05 0.01 18 6 -0.06 -0.01 -0.07 -0.03 0.01 0.02 0.02 0.03 0.01 19 1 -0.06 -0.36 0.38 0.05 -0.02 -0.04 0.03 0.12 -0.12 20 1 0.20 0.35 -0.12 0.06 0.06 -0.12 -0.04 -0.06 0.01 21 1 0.20 0.17 0.01 -0.03 -0.17 0.10 -0.04 -0.02 -0.01 22 6 0.03 -0.02 0.03 0.01 0.01 -0.02 0.10 0.04 0.02 23 1 0.09 -0.05 -0.03 -0.11 0.05 0.02 -0.32 0.06 -0.07 24 1 -0.06 0.03 -0.04 0.12 -0.08 0.06 0.05 -0.19 0.02 25 1 0.11 -0.04 -0.02 -0.05 -0.00 0.04 0.31 -0.29 0.11 26 6 -0.02 0.00 -0.00 0.02 0.03 -0.01 -0.07 -0.01 -0.08 27 1 0.03 0.02 0.03 -0.07 -0.12 -0.06 0.00 -0.14 -0.03 28 1 0.01 -0.00 -0.01 0.05 0.09 0.15 0.11 0.06 0.13 29 1 -0.02 -0.05 -0.05 -0.01 -0.02 0.07 -0.13 -0.26 -0.19 28 29 30 A A A Frequencies -- 966.6114 972.9603 984.6949 Red. masses -- 1.5035 1.8139 1.8826 Frc consts -- 0.8277 1.0117 1.0755 IR Inten -- 0.9574 1.5641 5.7741 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.07 0.10 -0.09 -0.01 -0.01 -0.02 -0.03 2 6 -0.01 -0.01 -0.02 0.00 0.01 0.03 -0.05 -0.00 0.00 3 6 -0.02 0.01 0.03 0.06 -0.00 -0.03 0.00 -0.03 0.14 4 6 -0.01 -0.03 -0.02 0.02 0.07 0.02 0.08 -0.04 -0.11 5 6 0.03 0.01 -0.01 -0.05 -0.01 0.03 -0.09 -0.00 -0.01 6 6 -0.03 -0.03 0.03 0.05 0.05 -0.06 -0.02 0.10 0.06 7 6 0.04 0.02 -0.03 -0.05 -0.05 0.05 0.07 -0.04 -0.04 8 1 0.03 0.07 0.02 -0.09 -0.11 0.05 -0.03 0.10 0.19 9 1 0.04 0.10 -0.11 -0.09 -0.11 0.08 -0.11 0.00 -0.23 10 1 -0.03 -0.03 -0.01 0.05 0.07 -0.07 -0.04 -0.17 -0.21 11 1 -0.03 -0.03 0.11 0.00 0.04 -0.12 0.22 0.15 0.35 12 1 0.13 0.03 0.05 -0.19 0.01 -0.06 0.00 -0.06 0.03 13 1 -0.10 0.09 -0.02 0.14 -0.16 0.04 -0.12 0.18 -0.08 14 1 0.06 -0.03 0.08 -0.06 0.08 -0.23 0.45 -0.02 -0.01 15 8 0.01 0.01 -0.00 -0.03 -0.02 0.00 -0.02 -0.02 -0.02 16 1 -0.01 -0.01 -0.00 0.01 0.03 -0.00 0.09 0.12 0.02 17 1 -0.03 0.01 0.02 0.05 -0.07 0.03 -0.03 -0.07 0.15 18 6 -0.00 -0.02 -0.02 -0.02 0.05 0.03 -0.05 0.04 -0.01 19 1 -0.04 -0.06 0.08 0.10 0.06 -0.14 0.08 -0.08 -0.00 20 1 -0.01 0.01 0.05 0.07 0.05 -0.16 0.14 0.20 -0.20 21 1 0.03 0.10 -0.04 -0.05 -0.24 0.13 0.02 -0.16 0.12 22 6 -0.02 0.08 0.07 -0.08 0.05 -0.04 -0.00 -0.02 -0.01 23 1 -0.22 -0.00 -0.21 -0.23 0.08 -0.03 0.09 -0.02 0.04 24 1 -0.42 0.06 -0.18 -0.03 -0.05 0.01 0.04 0.01 0.01 25 1 0.43 -0.29 -0.02 -0.11 0.01 0.02 -0.08 0.07 -0.02 26 6 0.01 -0.08 -0.06 0.08 -0.05 0.02 0.03 0.03 -0.00 27 1 -0.22 -0.10 -0.20 -0.19 -0.01 -0.15 -0.06 -0.09 -0.05 28 1 -0.24 -0.10 -0.14 -0.29 -0.10 -0.19 0.04 0.07 0.12 29 1 0.04 0.19 0.17 0.15 0.40 0.33 0.00 0.01 0.09 31 32 33 A A A Frequencies -- 1013.7267 1034.9075 1047.7216 Red. masses -- 1.7324 2.0525 1.4579 Frc consts -- 1.0489 1.2952 0.9429 IR Inten -- 0.5429 19.0676 0.5719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.00 -0.01 0.02 0.01 0.01 0.00 0.02 2 6 -0.00 0.01 -0.03 0.03 -0.00 -0.00 0.00 -0.01 0.02 3 6 0.03 0.01 -0.02 0.14 0.10 -0.10 -0.03 0.02 0.02 4 6 0.07 -0.01 0.03 -0.02 0.02 0.12 -0.04 -0.02 -0.00 5 6 -0.10 -0.03 -0.08 0.03 -0.05 -0.05 0.10 0.02 0.04 6 6 0.01 -0.02 0.12 -0.06 0.02 0.05 -0.03 0.03 -0.05 7 6 0.02 0.08 -0.06 0.06 -0.01 -0.04 0.02 -0.06 -0.01 8 1 -0.00 -0.04 -0.13 0.18 0.26 0.04 0.09 0.16 0.10 9 1 0.16 0.13 0.01 -0.16 -0.13 -0.12 -0.13 -0.10 -0.10 10 1 0.01 0.05 0.21 -0.08 -0.19 0.20 -0.04 -0.12 -0.08 11 1 -0.06 -0.03 0.26 0.14 0.06 0.10 0.11 0.06 -0.12 12 1 -0.29 -0.00 -0.19 -0.01 -0.22 -0.10 0.36 -0.05 0.19 13 1 0.06 -0.10 0.07 -0.20 -0.22 0.30 -0.11 0.07 -0.00 14 1 0.15 0.01 -0.14 -0.16 0.02 -0.07 -0.13 -0.04 0.15 15 8 -0.02 -0.01 0.00 -0.08 -0.06 -0.01 0.00 0.00 -0.01 16 1 -0.01 -0.02 -0.01 -0.07 -0.05 -0.03 -0.02 -0.03 -0.01 17 1 0.04 -0.02 0.01 0.09 0.09 -0.13 -0.03 0.04 0.00 18 6 -0.01 -0.03 -0.01 -0.06 0.02 0.02 -0.04 0.02 -0.02 19 1 -0.04 -0.08 0.09 0.09 -0.11 0.00 0.04 -0.12 0.07 20 1 -0.00 0.01 0.03 0.14 0.16 -0.19 0.12 0.19 -0.13 21 1 0.03 0.06 -0.01 0.01 -0.23 0.17 0.06 -0.05 0.08 22 6 0.05 0.04 -0.04 0.00 0.00 0.03 0.03 0.05 -0.07 23 1 -0.33 0.11 -0.00 0.04 -0.03 -0.03 -0.33 0.14 0.03 24 1 0.20 -0.21 0.09 -0.11 0.04 -0.05 0.26 -0.22 0.11 25 1 0.02 -0.14 0.12 0.11 -0.04 -0.02 -0.08 -0.08 0.13 26 6 -0.03 -0.04 0.06 -0.00 0.03 -0.04 -0.04 -0.05 0.05 27 1 0.17 0.30 0.17 -0.04 -0.15 -0.05 0.15 0.23 0.15 28 1 -0.09 -0.17 -0.30 0.09 0.11 0.19 -0.06 -0.15 -0.25 29 1 0.05 0.09 -0.13 -0.06 -0.13 0.00 0.03 0.04 -0.15 34 35 36 A A A Frequencies -- 1104.2451 1118.0752 1137.5264 Red. masses -- 1.8371 1.3030 1.6792 Frc consts -- 1.3198 0.9597 1.2802 IR Inten -- 44.1836 3.7103 30.6470 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.01 0.00 -0.01 0.05 -0.01 0.00 0.00 2 6 0.03 0.06 -0.05 -0.05 0.01 0.06 0.03 0.01 0.12 3 6 0.15 0.10 0.02 0.05 0.02 -0.02 0.07 0.05 0.09 4 6 -0.03 -0.04 -0.02 0.02 0.01 0.02 -0.03 -0.01 -0.05 5 6 -0.01 -0.02 0.08 0.01 0.02 -0.00 -0.03 0.02 0.04 6 6 0.04 0.00 -0.02 -0.03 0.03 -0.02 0.05 -0.03 -0.01 7 6 -0.06 0.01 -0.01 -0.02 -0.01 -0.01 -0.04 -0.02 -0.05 8 1 -0.25 -0.30 -0.03 -0.14 -0.15 0.02 0.16 0.18 -0.13 9 1 0.06 0.06 0.03 0.21 0.25 -0.06 -0.04 -0.09 0.01 10 1 0.06 0.10 -0.31 -0.03 -0.06 -0.23 0.05 0.09 0.39 11 1 -0.07 -0.02 -0.12 0.04 0.04 0.36 -0.09 -0.06 -0.14 12 1 0.12 0.40 0.23 0.18 -0.36 0.04 -0.23 0.03 -0.08 13 1 -0.39 0.07 0.13 -0.16 -0.08 0.15 0.20 0.15 -0.23 14 1 0.33 -0.01 -0.01 -0.17 -0.01 0.06 -0.07 -0.03 0.15 15 8 -0.07 -0.07 -0.03 -0.02 -0.01 -0.00 -0.04 -0.05 -0.03 16 1 0.02 0.07 -0.01 -0.01 -0.01 -0.01 0.14 0.22 0.05 17 1 0.13 0.06 0.04 -0.01 0.10 -0.13 -0.06 0.27 -0.18 18 6 -0.00 -0.05 0.03 0.05 -0.03 -0.05 -0.03 -0.03 -0.08 19 1 -0.04 -0.02 0.04 -0.12 0.04 0.08 -0.09 -0.19 0.23 20 1 -0.04 -0.07 0.07 -0.08 -0.07 0.19 0.08 0.22 0.04 21 1 -0.01 -0.00 0.00 0.05 0.29 -0.19 0.17 0.25 -0.08 22 6 -0.02 -0.00 0.01 -0.00 -0.01 -0.05 -0.00 -0.01 -0.01 23 1 0.04 -0.02 -0.02 -0.02 0.04 0.08 0.04 -0.01 0.03 24 1 -0.07 0.06 -0.03 0.18 -0.07 0.07 0.05 0.00 0.02 25 1 0.02 0.02 -0.03 -0.19 0.08 0.03 -0.04 0.03 -0.00 26 6 -0.04 -0.01 0.01 0.03 -0.01 -0.03 0.02 -0.01 -0.02 27 1 0.13 0.11 0.11 -0.11 -0.11 -0.11 -0.06 -0.06 -0.06 28 1 0.05 -0.05 -0.07 -0.06 0.02 0.04 -0.03 0.01 0.02 29 1 -0.02 -0.07 -0.14 0.02 0.05 0.12 0.02 0.05 0.08 37 38 39 A A A Frequencies -- 1162.4613 1177.4226 1202.2385 Red. masses -- 2.2085 2.0199 1.6889 Frc consts -- 1.7583 1.6499 1.4382 IR Inten -- 1.1946 4.3030 2.9475 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.04 0.12 0.03 0.04 -0.08 -0.01 -0.06 0.03 2 6 0.10 0.02 0.06 -0.01 0.17 0.02 -0.10 -0.09 0.13 3 6 -0.07 -0.02 -0.05 -0.03 -0.08 -0.04 -0.00 -0.05 -0.06 4 6 -0.05 0.02 0.01 -0.01 0.06 0.04 -0.00 0.03 -0.01 5 6 0.03 -0.01 0.01 0.01 -0.11 0.01 0.01 -0.03 -0.02 6 6 -0.01 -0.01 -0.04 -0.05 0.07 0.02 0.03 0.03 0.01 7 6 -0.04 -0.02 -0.02 0.06 -0.07 -0.03 0.00 -0.04 -0.01 8 1 -0.00 -0.03 -0.08 -0.11 -0.06 0.17 0.13 0.17 0.01 9 1 0.16 0.15 -0.02 -0.15 -0.07 -0.20 0.05 0.04 -0.05 10 1 -0.02 -0.03 0.05 -0.07 -0.17 0.01 0.04 0.03 0.14 11 1 -0.01 -0.02 0.33 0.16 0.11 -0.11 0.04 0.04 -0.17 12 1 -0.23 -0.03 -0.15 0.00 0.11 0.04 -0.04 0.58 0.06 13 1 0.04 -0.00 -0.03 0.09 -0.13 0.05 -0.39 -0.08 0.22 14 1 0.31 0.06 -0.22 -0.03 0.07 -0.18 0.26 0.07 -0.23 15 8 0.02 0.03 0.01 0.02 -0.00 0.03 0.01 0.02 0.02 16 1 -0.06 -0.10 -0.02 0.32 0.40 0.09 -0.01 -0.03 -0.01 17 1 0.00 -0.23 0.19 -0.27 -0.01 -0.22 -0.04 -0.04 -0.08 18 6 -0.06 -0.01 -0.03 0.00 -0.08 -0.01 0.04 0.03 -0.05 19 1 0.01 -0.21 0.16 -0.13 -0.10 0.19 -0.03 0.11 -0.05 20 1 0.11 0.21 -0.08 -0.07 -0.05 0.19 0.01 0.04 0.02 21 1 0.13 0.00 0.09 0.05 0.14 -0.07 0.03 0.18 -0.13 22 6 -0.08 -0.01 -0.03 -0.01 -0.02 0.03 0.01 0.04 -0.01 23 1 0.06 0.02 0.07 0.12 -0.06 -0.02 -0.14 0.05 -0.03 24 1 0.00 0.11 0.01 -0.09 0.10 -0.04 0.01 -0.08 0.00 25 1 -0.23 0.18 -0.05 0.04 0.04 -0.07 0.05 -0.08 0.06 26 6 -0.08 -0.01 -0.05 -0.01 -0.02 0.04 -0.00 0.03 -0.01 27 1 0.07 -0.08 0.03 0.03 0.14 0.05 -0.00 -0.07 -0.01 28 1 0.11 -0.01 0.00 -0.04 -0.08 -0.13 0.07 0.07 0.10 29 1 -0.11 -0.23 -0.22 0.05 0.08 -0.05 -0.04 -0.09 -0.01 40 41 42 A A A Frequencies -- 1228.0299 1235.5274 1249.6345 Red. masses -- 1.5562 2.0025 1.8771 Frc consts -- 1.3827 1.8011 1.7270 IR Inten -- 3.2341 1.1871 7.1442 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 0.05 0.15 -0.14 -0.06 0.15 0.12 2 6 -0.11 -0.04 -0.02 -0.03 -0.12 0.06 -0.05 0.05 -0.06 3 6 0.06 0.05 0.03 0.01 -0.03 -0.01 0.01 -0.00 -0.04 4 6 -0.05 0.00 -0.02 0.01 0.01 0.00 -0.01 -0.04 -0.00 5 6 0.06 -0.03 0.03 -0.04 0.02 0.04 0.01 0.06 0.02 6 6 -0.07 0.05 -0.02 0.03 -0.00 0.02 -0.01 -0.04 -0.00 7 6 0.04 -0.06 0.03 -0.05 -0.03 -0.00 0.05 -0.02 0.00 8 1 -0.05 -0.00 0.18 0.23 0.25 -0.11 0.09 0.11 0.06 9 1 0.28 0.39 -0.20 0.15 0.14 0.01 -0.16 -0.14 -0.06 10 1 -0.09 -0.16 0.30 0.04 0.05 -0.07 -0.01 -0.00 0.26 11 1 0.15 0.10 -0.12 -0.04 -0.02 -0.02 -0.04 -0.04 -0.32 12 1 -0.31 0.01 -0.19 0.09 -0.36 0.06 -0.13 -0.04 -0.07 13 1 0.27 0.09 -0.21 -0.20 -0.06 0.14 -0.21 0.01 0.08 14 1 -0.08 -0.01 0.07 0.12 0.03 -0.09 0.35 -0.00 -0.09 15 8 -0.02 -0.02 -0.02 0.00 0.01 0.00 -0.00 -0.01 0.01 16 1 -0.03 -0.03 -0.00 -0.09 -0.13 -0.04 0.05 0.06 0.01 17 1 0.24 -0.03 0.18 -0.00 0.15 -0.19 0.07 -0.20 0.17 18 6 0.05 0.01 0.02 0.00 0.05 -0.01 0.02 -0.02 0.03 19 1 -0.00 0.17 -0.12 0.05 0.07 -0.10 -0.02 0.06 -0.03 20 1 -0.06 -0.13 0.04 0.05 0.06 -0.09 -0.06 -0.11 0.05 21 1 -0.08 0.02 -0.07 -0.01 0.01 -0.00 -0.07 -0.02 -0.02 22 6 -0.01 0.01 0.01 -0.03 -0.06 0.05 0.01 -0.06 -0.06 23 1 -0.02 -0.00 -0.02 0.29 -0.13 -0.01 0.13 0.02 0.18 24 1 -0.04 0.02 -0.02 -0.10 0.19 -0.03 0.27 0.00 0.10 25 1 0.01 0.01 -0.02 0.04 0.12 -0.15 -0.22 0.11 0.01 26 6 -0.03 -0.00 0.02 -0.01 -0.06 0.06 0.05 -0.06 -0.03 27 1 0.08 0.06 0.08 0.03 0.23 0.07 -0.20 -0.04 -0.17 28 1 0.05 -0.03 -0.05 -0.10 -0.17 -0.25 -0.22 -0.07 -0.09 29 1 -0.01 -0.03 -0.09 0.09 0.15 -0.10 0.06 0.11 0.13 43 44 45 A A A Frequencies -- 1259.4730 1274.9155 1294.4829 Red. masses -- 1.4024 2.1079 1.3342 Frc consts -- 1.3107 2.0187 1.3173 IR Inten -- 30.5563 1.1262 1.3584 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.03 0.18 0.02 0.11 -0.03 -0.03 0.01 2 6 -0.07 -0.04 -0.08 -0.06 -0.04 -0.03 0.10 -0.06 -0.04 3 6 -0.01 0.02 0.01 -0.01 -0.01 0.07 -0.04 -0.00 -0.00 4 6 -0.03 0.01 0.01 0.09 0.03 -0.03 0.01 -0.01 0.01 5 6 0.05 0.02 0.02 -0.11 -0.01 -0.06 -0.02 0.08 0.01 6 6 0.01 -0.04 -0.02 0.01 -0.01 0.09 -0.03 0.01 -0.01 7 6 -0.01 0.03 0.03 0.07 0.02 -0.03 0.00 -0.02 0.02 8 1 0.24 0.24 -0.09 -0.14 -0.13 0.09 -0.23 -0.29 0.07 9 1 -0.08 -0.12 0.11 -0.15 -0.17 -0.04 0.30 0.36 -0.10 10 1 0.02 0.05 -0.15 0.01 0.03 -0.00 -0.04 -0.04 0.34 11 1 -0.05 -0.06 0.29 -0.00 -0.01 -0.55 0.05 0.04 -0.30 12 1 -0.13 -0.10 -0.11 0.08 0.01 0.05 0.06 -0.16 0.02 13 1 -0.02 0.00 0.00 -0.07 -0.06 0.08 -0.16 -0.01 0.10 14 1 0.13 0.03 -0.08 -0.43 -0.02 0.19 0.20 0.01 -0.10 15 8 0.01 -0.05 0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.01 16 1 0.38 0.48 0.11 -0.03 -0.04 -0.01 0.16 0.20 0.04 17 1 -0.26 0.17 -0.24 -0.07 0.26 -0.22 -0.26 0.16 -0.26 18 6 0.03 0.02 0.03 0.01 0.01 0.00 -0.03 0.02 0.01 19 1 0.02 0.11 -0.10 0.01 0.04 -0.04 0.09 -0.07 -0.02 20 1 -0.05 -0.13 -0.01 -0.01 -0.03 -0.02 0.03 0.02 -0.10 21 1 -0.10 -0.06 -0.03 -0.04 -0.00 -0.02 0.02 -0.08 0.08 22 6 -0.01 0.02 -0.01 -0.04 -0.02 -0.02 0.01 0.01 0.00 23 1 -0.08 0.03 -0.00 -0.00 0.02 0.06 -0.03 0.01 -0.01 24 1 -0.01 -0.02 -0.01 0.00 0.08 -0.00 -0.01 -0.04 0.00 25 1 -0.04 0.00 0.02 -0.17 0.13 -0.03 0.02 -0.03 0.02 26 6 -0.03 0.01 0.00 -0.05 0.01 -0.03 0.01 0.01 -0.00 27 1 0.05 -0.01 0.05 0.04 -0.08 0.03 -0.01 -0.03 -0.01 28 1 0.06 -0.00 -0.00 0.08 -0.01 -0.03 0.00 0.03 0.04 29 1 -0.03 -0.07 -0.08 -0.07 -0.16 -0.15 -0.00 -0.00 0.04 46 47 48 A A A Frequencies -- 1312.4174 1328.1359 1344.3349 Red. masses -- 1.8526 1.4944 1.4951 Frc consts -- 1.8801 1.5531 1.5920 IR Inten -- 0.3670 6.5582 2.2180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.05 0.03 -0.02 -0.03 0.03 -0.01 0.02 2 6 0.01 -0.13 0.04 -0.05 0.01 0.00 -0.02 0.04 -0.03 3 6 0.01 0.01 0.02 0.03 -0.06 0.04 -0.00 0.03 -0.02 4 6 -0.11 0.02 0.07 -0.03 0.01 0.01 -0.02 -0.02 0.06 5 6 0.04 -0.08 -0.08 -0.02 0.03 0.04 -0.13 -0.00 -0.08 6 6 -0.02 0.02 0.04 -0.01 -0.02 -0.12 0.05 0.02 -0.03 7 6 0.02 0.06 -0.02 0.08 0.07 0.01 -0.04 -0.06 0.02 8 1 -0.24 -0.28 0.03 -0.19 -0.22 0.11 0.21 0.27 -0.01 9 1 -0.03 -0.06 0.05 -0.27 -0.28 0.05 0.15 0.15 -0.02 10 1 -0.01 -0.02 -0.28 -0.02 -0.00 0.53 0.05 0.08 0.28 11 1 0.05 0.03 0.05 -0.01 -0.03 0.32 0.01 0.02 0.04 12 1 0.16 0.27 0.05 0.12 -0.09 0.10 0.61 0.03 0.37 13 1 0.50 0.03 -0.24 -0.02 -0.02 0.02 0.31 -0.02 -0.10 14 1 0.20 0.06 -0.20 0.23 0.04 -0.11 0.12 -0.01 -0.04 15 8 -0.00 -0.01 -0.01 -0.00 0.02 -0.01 -0.00 -0.02 0.00 16 1 0.04 0.06 0.03 -0.17 -0.22 -0.05 0.08 0.10 0.03 17 1 0.08 0.26 -0.19 0.17 0.24 -0.19 0.09 -0.08 0.12 18 6 -0.01 0.03 -0.00 0.01 -0.00 -0.01 0.01 -0.01 0.01 19 1 0.07 0.02 -0.09 -0.04 0.02 0.03 -0.02 0.03 -0.00 20 1 0.06 0.07 -0.12 -0.02 -0.03 0.03 -0.03 -0.06 0.03 21 1 0.01 0.02 0.01 -0.03 0.01 -0.03 -0.03 -0.02 -0.01 22 6 0.01 -0.03 -0.02 -0.01 0.01 0.01 -0.00 -0.00 -0.00 23 1 0.05 0.01 0.07 -0.01 -0.01 -0.03 -0.02 -0.00 0.00 24 1 0.09 0.02 0.03 -0.03 0.00 -0.01 -0.02 0.01 -0.01 25 1 -0.07 0.04 0.00 0.02 -0.00 -0.01 -0.04 0.03 -0.00 26 6 0.02 -0.02 -0.01 -0.01 0.00 0.01 -0.00 0.01 -0.01 27 1 -0.08 0.00 -0.07 0.03 0.02 0.04 -0.00 -0.04 -0.00 28 1 -0.09 -0.02 -0.01 0.04 -0.02 -0.03 0.01 0.02 0.01 29 1 0.02 0.05 0.05 -0.00 -0.01 -0.05 -0.02 -0.05 -0.02 49 50 51 A A A Frequencies -- 1356.3685 1372.5775 1432.1384 Red. masses -- 1.6938 1.6348 1.2361 Frc consts -- 1.8359 1.8146 1.4937 IR Inten -- 1.1818 15.5624 2.3359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.03 -0.03 -0.01 0.04 0.02 0.00 0.02 2 6 0.04 -0.05 -0.05 0.04 0.09 -0.09 -0.01 0.01 -0.01 3 6 -0.02 0.02 0.01 -0.01 -0.12 0.09 0.02 -0.01 0.01 4 6 0.08 0.03 -0.05 -0.01 0.04 0.00 -0.00 -0.00 0.00 5 6 -0.02 -0.13 0.03 0.02 -0.03 0.01 -0.01 -0.00 -0.01 6 6 0.01 0.03 -0.10 0.00 0.01 0.02 0.01 0.00 -0.00 7 6 -0.01 0.00 0.03 -0.05 -0.06 0.02 0.00 -0.00 0.01 8 1 0.01 -0.02 -0.01 0.24 0.26 -0.07 0.03 0.00 -0.03 9 1 0.10 0.11 0.02 0.15 0.19 -0.06 -0.02 0.02 -0.04 10 1 0.00 -0.04 0.33 0.01 -0.01 -0.14 0.00 -0.02 0.01 11 1 0.01 0.02 0.46 0.01 0.01 -0.03 -0.04 -0.01 -0.00 12 1 -0.06 0.46 0.12 -0.11 0.11 -0.05 0.02 0.01 0.01 13 1 -0.18 -0.07 0.11 -0.04 -0.03 0.04 0.02 0.02 -0.02 14 1 -0.41 -0.04 0.22 0.07 0.06 -0.12 -0.02 -0.00 -0.03 15 8 0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.00 0.01 0.00 16 1 0.06 0.07 0.01 -0.18 -0.22 -0.05 -0.03 -0.04 -0.01 17 1 -0.14 0.01 -0.03 0.40 0.54 -0.34 -0.11 -0.02 -0.04 18 6 -0.02 0.02 0.02 -0.01 -0.01 0.02 -0.00 -0.02 0.02 19 1 0.08 -0.02 -0.05 0.01 -0.04 0.04 -0.01 0.05 -0.05 20 1 0.01 -0.02 -0.09 -0.03 -0.05 0.01 0.06 0.03 -0.06 21 1 -0.02 -0.07 0.05 -0.03 -0.07 0.03 -0.04 0.07 -0.05 22 6 0.01 -0.03 -0.01 0.01 0.00 -0.02 -0.09 0.04 -0.02 23 1 0.01 0.01 0.08 -0.05 0.04 0.04 0.42 -0.05 -0.02 24 1 0.04 0.07 -0.00 0.02 -0.02 -0.00 0.30 -0.22 0.24 25 1 -0.07 0.06 -0.01 -0.04 -0.01 0.04 0.26 -0.27 -0.05 26 6 0.01 -0.03 -0.01 0.01 0.00 -0.02 -0.04 -0.05 -0.06 27 1 -0.04 0.06 -0.04 -0.02 -0.01 -0.03 0.27 0.25 0.13 28 1 -0.08 -0.01 0.01 -0.01 0.03 0.06 0.12 0.10 0.33 29 1 0.03 0.06 0.04 -0.01 -0.00 0.04 -0.00 0.26 0.25 52 53 54 A A A Frequencies -- 1436.3774 1445.5947 1457.4221 Red. masses -- 1.2913 1.2736 1.2325 Frc consts -- 1.5697 1.5682 1.5425 IR Inten -- 2.7483 0.8323 9.7878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 2 6 0.01 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.02 3 6 0.04 -0.01 0.02 -0.10 0.02 -0.03 -0.06 0.01 -0.03 4 6 -0.01 0.00 -0.00 0.03 0.00 0.00 0.02 -0.01 0.01 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 7 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 8 1 0.03 0.02 -0.01 -0.06 -0.03 0.04 -0.06 0.01 0.07 9 1 0.01 0.02 -0.01 -0.00 -0.03 0.04 0.01 -0.07 0.07 10 1 -0.00 0.01 0.01 -0.00 -0.03 0.02 -0.00 0.02 0.01 11 1 0.01 0.00 0.01 -0.03 -0.01 0.02 0.02 -0.00 -0.02 12 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.06 -0.01 13 1 0.04 -0.02 -0.02 -0.12 0.01 0.07 -0.09 0.07 0.04 14 1 0.03 0.00 0.02 -0.09 -0.00 -0.00 -0.05 -0.01 -0.08 15 8 -0.00 0.02 0.00 0.01 -0.04 -0.01 0.01 -0.02 -0.00 16 1 -0.09 -0.11 -0.02 0.20 0.24 0.05 0.13 0.15 0.03 17 1 -0.26 -0.07 -0.07 0.61 0.18 0.16 0.37 0.09 0.11 18 6 -0.04 -0.10 0.09 -0.01 -0.02 0.01 -0.01 -0.04 0.02 19 1 0.01 0.27 -0.45 0.04 0.03 -0.11 -0.01 0.11 -0.16 20 1 0.35 0.29 -0.25 0.07 0.06 -0.07 0.13 0.14 -0.06 21 1 0.03 0.48 -0.15 0.04 0.14 -0.03 0.04 0.17 -0.05 22 6 0.01 0.00 0.00 -0.05 0.03 -0.00 0.06 -0.03 0.01 23 1 -0.03 -0.00 -0.02 0.28 -0.05 -0.06 -0.28 0.03 0.02 24 1 -0.02 -0.02 -0.01 0.15 -0.17 0.14 -0.20 0.16 -0.17 25 1 -0.03 0.02 0.01 0.17 -0.16 -0.03 -0.18 0.19 0.03 26 6 0.01 0.02 0.02 0.02 0.03 0.04 -0.03 -0.05 -0.05 27 1 -0.08 -0.13 -0.03 -0.18 -0.15 -0.08 0.21 0.28 0.10 28 1 -0.03 -0.04 -0.14 -0.02 -0.06 -0.19 0.11 0.10 0.34 29 1 -0.01 -0.10 -0.07 0.01 -0.13 -0.18 0.02 0.27 0.19 55 56 57 A A A Frequencies -- 1512.0156 1514.1455 1520.6379 Red. masses -- 1.0636 1.0619 1.0527 Frc consts -- 1.4326 1.4344 1.4342 IR Inten -- 0.4004 1.5273 1.4273 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.01 0.01 2 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.02 3 6 0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 4 6 0.01 -0.02 0.02 -0.02 0.02 -0.03 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.02 0.02 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 7 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 0.00 0.00 0.02 8 1 -0.08 0.11 0.17 -0.05 0.04 0.08 0.06 -0.08 -0.11 9 1 0.14 -0.06 0.17 0.06 -0.03 0.08 -0.07 0.06 -0.11 10 1 -0.02 -0.27 0.01 0.01 0.13 -0.01 0.01 0.09 0.01 11 1 -0.27 -0.05 -0.01 0.13 0.02 -0.01 0.09 0.02 0.00 12 1 0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.00 0.01 0.00 13 1 -0.05 0.27 -0.06 0.07 -0.30 0.06 0.01 -0.01 0.00 14 1 -0.14 -0.01 -0.25 0.15 0.01 0.28 0.00 0.00 0.01 15 8 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.03 -0.03 -0.01 0.00 0.00 -0.00 0.01 0.01 0.00 17 1 -0.09 -0.03 -0.02 0.01 0.00 0.01 -0.01 0.02 -0.02 18 6 0.01 0.00 0.00 0.01 0.00 0.01 -0.00 -0.03 -0.04 19 1 -0.03 0.00 0.05 -0.08 -0.02 0.14 -0.24 0.31 -0.16 20 1 0.01 -0.01 -0.03 0.06 -0.03 -0.17 0.04 0.38 0.47 21 1 -0.06 -0.02 -0.03 -0.20 -0.00 -0.13 0.22 -0.26 0.23 22 6 0.01 0.02 -0.02 0.01 0.02 0.02 -0.01 0.00 -0.00 23 1 0.22 0.04 0.14 0.09 -0.13 -0.30 -0.01 0.01 0.02 24 1 -0.23 -0.16 -0.14 -0.10 -0.34 -0.01 0.05 0.03 0.03 25 1 -0.19 -0.18 0.31 -0.15 0.15 0.04 0.05 -0.03 -0.03 26 6 0.00 -0.02 0.02 0.03 -0.02 -0.00 0.01 -0.02 0.01 27 1 -0.24 0.12 -0.14 -0.13 0.35 -0.11 -0.20 0.21 -0.13 28 1 0.12 0.03 0.12 -0.27 0.10 0.24 -0.03 0.06 0.18 29 1 0.11 0.10 -0.30 0.00 -0.17 -0.15 0.07 -0.01 -0.24 58 59 60 A A A Frequencies -- 1525.1920 1529.4741 1535.4329 Red. masses -- 1.0682 1.0550 1.0597 Frc consts -- 1.4640 1.4541 1.4720 IR Inten -- 7.5724 5.6094 0.2030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.03 -0.01 2 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.01 0.00 0.02 3 6 0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 4 6 0.03 -0.03 0.04 -0.00 0.00 -0.00 -0.01 0.01 -0.01 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 6 6 -0.01 -0.01 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.02 8 1 0.10 -0.12 -0.20 0.10 -0.09 -0.18 0.06 -0.11 -0.15 9 1 -0.14 0.08 -0.19 -0.15 0.05 -0.17 -0.11 0.06 -0.15 10 1 0.01 0.15 0.01 0.01 0.18 -0.00 0.00 0.02 -0.01 11 1 0.15 0.02 0.01 0.17 0.03 0.00 0.01 0.01 -0.01 12 1 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 13 1 -0.10 0.44 -0.09 0.02 -0.02 -0.00 0.04 -0.17 0.03 14 1 -0.23 -0.02 -0.40 0.01 -0.00 0.02 0.09 0.01 0.16 15 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 17 1 -0.02 -0.01 0.00 -0.00 -0.02 0.02 0.04 0.00 0.03 18 6 0.02 0.00 0.01 -0.04 0.02 0.01 0.02 0.00 0.02 19 1 -0.08 -0.02 0.16 0.45 -0.27 -0.23 -0.11 -0.01 0.18 20 1 0.06 -0.05 -0.19 -0.21 -0.28 0.00 0.11 -0.04 -0.26 21 1 -0.23 -0.00 -0.14 0.35 0.27 0.12 -0.29 0.03 -0.19 22 6 -0.00 -0.00 0.02 0.01 0.01 -0.01 -0.01 -0.02 -0.03 23 1 -0.13 -0.09 -0.25 0.06 0.01 0.02 -0.08 0.19 0.43 24 1 0.12 -0.05 0.10 -0.08 -0.06 -0.05 0.05 0.40 -0.03 25 1 0.05 0.22 -0.20 -0.07 -0.05 0.10 0.16 -0.26 0.04 26 6 0.01 -0.01 0.01 -0.00 -0.02 0.01 0.00 -0.01 0.01 27 1 -0.12 0.06 -0.08 -0.15 0.13 -0.09 -0.15 0.13 -0.09 28 1 0.00 0.02 0.06 0.09 0.03 0.14 0.05 0.04 0.13 29 1 0.04 -0.01 -0.14 0.08 0.10 -0.20 0.07 0.05 -0.21 61 62 63 A A A Frequencies -- 1541.6887 1551.9185 1559.0892 Red. masses -- 1.0616 1.0774 1.0673 Frc consts -- 1.4866 1.5289 1.5286 IR Inten -- 0.3297 8.3618 3.7570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.02 2 6 0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 3 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 5 6 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 -0.03 -0.03 -0.00 -0.02 -0.03 -0.00 0.03 0.03 0.00 7 6 -0.00 -0.00 0.01 -0.01 -0.01 -0.05 0.00 0.00 0.02 8 1 0.03 -0.05 -0.08 -0.17 0.23 0.37 0.05 -0.06 -0.10 9 1 -0.04 0.03 -0.07 0.27 -0.14 0.35 -0.07 0.05 -0.10 10 1 0.02 0.36 0.00 0.01 0.27 -0.01 -0.02 -0.36 -0.00 11 1 0.35 0.06 0.01 0.27 0.05 0.01 -0.35 -0.06 -0.02 12 1 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.01 0.02 -0.00 13 1 0.00 -0.07 0.02 0.00 -0.00 -0.00 0.06 -0.22 0.04 14 1 0.01 -0.00 0.06 0.00 -0.00 -0.00 0.12 0.01 0.19 15 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 0.01 0.01 -0.00 -0.02 -0.03 -0.01 0.00 0.00 -0.00 17 1 0.02 0.00 0.01 -0.07 -0.02 -0.03 0.01 0.00 0.00 18 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.17 0.09 0.11 0.05 -0.04 -0.01 -0.01 -0.00 0.02 20 1 0.07 0.09 -0.01 -0.03 -0.05 -0.00 0.00 -0.00 -0.01 21 1 -0.14 -0.10 -0.05 0.03 0.02 0.01 -0.02 -0.01 -0.01 22 6 0.02 0.02 -0.01 -0.02 -0.01 0.00 0.01 -0.00 0.02 23 1 0.19 -0.01 0.01 -0.14 0.01 -0.00 -0.13 -0.10 -0.27 24 1 -0.20 -0.22 -0.11 0.22 0.18 0.12 0.08 -0.09 0.07 25 1 -0.20 -0.09 0.25 0.21 0.04 -0.23 -0.00 0.25 -0.18 26 6 -0.03 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 27 1 0.04 -0.30 0.05 -0.16 -0.03 -0.09 -0.13 -0.13 -0.06 28 1 0.37 -0.09 -0.18 0.24 -0.00 0.05 0.41 -0.03 0.00 29 1 0.07 0.31 0.04 0.11 0.21 -0.20 0.14 0.36 -0.17 64 65 66 A A A Frequencies -- 2997.2259 3041.1602 3044.4038 Red. masses -- 1.0855 1.0430 1.0388 Frc consts -- 5.7454 5.6836 5.6729 IR Inten -- 50.8362 16.8230 24.2218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.03 -0.05 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 8 1 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.05 0.03 -0.04 9 1 0.05 -0.05 -0.05 0.00 -0.00 -0.00 0.05 -0.05 -0.05 10 1 0.00 -0.00 0.00 -0.01 0.00 0.00 0.02 -0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.03 0.00 12 1 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.01 13 1 -0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 14 1 0.01 -0.12 -0.01 -0.00 0.03 0.00 0.00 -0.01 -0.00 15 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 -0.32 0.64 0.68 0.00 -0.01 -0.01 -0.01 0.01 0.01 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.04 19 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.22 -0.22 -0.18 20 1 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.47 -0.30 0.19 21 1 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.32 0.24 0.50 22 6 0.00 -0.00 0.00 -0.02 0.02 0.01 0.01 -0.01 -0.00 23 1 0.00 0.00 -0.00 -0.05 -0.26 0.11 0.03 0.18 -0.07 24 1 0.00 -0.00 0.00 0.17 -0.03 -0.28 -0.10 0.02 0.16 25 1 -0.00 -0.00 -0.00 0.08 0.09 0.10 -0.05 -0.05 -0.06 26 6 0.00 -0.00 -0.00 0.01 -0.04 -0.04 0.00 -0.00 -0.00 27 1 -0.01 -0.00 0.01 -0.36 0.01 0.57 -0.05 0.00 0.07 28 1 0.00 0.01 -0.00 0.03 0.48 -0.20 0.00 0.06 -0.03 29 1 0.00 -0.00 0.00 0.22 -0.08 0.04 0.03 -0.01 0.01 67 68 69 A A A Frequencies -- 3049.5417 3057.8477 3058.7225 Red. masses -- 1.0414 1.0614 1.0621 Frc consts -- 5.7062 5.8474 5.8545 IR Inten -- 52.8439 32.9319 34.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 4 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.05 0.04 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 6 6 -0.00 0.00 0.00 -0.02 -0.04 -0.00 -0.00 0.01 -0.00 7 6 -0.00 -0.00 -0.01 -0.00 0.02 0.05 -0.00 0.00 0.01 8 1 0.07 -0.05 0.06 -0.28 0.19 -0.21 -0.08 0.06 -0.06 9 1 -0.07 0.07 0.07 0.34 -0.38 -0.36 0.09 -0.10 -0.10 10 1 0.02 -0.00 0.00 0.33 -0.05 0.01 0.01 0.00 0.00 11 1 0.00 -0.00 -0.00 -0.12 0.51 0.01 0.02 -0.07 0.00 12 1 0.03 0.01 -0.05 -0.03 -0.01 0.04 -0.09 -0.03 0.16 13 1 -0.02 -0.01 -0.03 0.02 0.02 0.05 -0.23 -0.19 -0.46 14 1 -0.00 0.05 0.00 0.01 -0.12 -0.01 -0.06 0.77 0.06 15 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 0.03 -0.05 -0.05 -0.03 0.05 0.06 18 6 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 19 1 0.07 0.07 0.06 0.04 0.04 0.03 0.00 0.00 0.00 20 1 -0.13 0.08 -0.05 -0.07 0.05 -0.03 -0.00 0.00 -0.00 21 1 0.11 -0.08 -0.17 0.05 -0.03 -0.07 0.00 -0.00 -0.00 22 6 0.03 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 1 0.08 0.46 -0.20 0.01 0.04 -0.02 0.00 0.00 -0.00 24 1 -0.30 0.05 0.50 -0.03 0.00 0.05 0.00 0.00 -0.00 25 1 -0.16 -0.17 -0.20 -0.01 -0.01 -0.02 0.00 -0.00 0.00 26 6 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 -0.18 0.01 0.29 -0.02 0.00 0.04 0.02 -0.00 -0.03 28 1 0.01 0.23 -0.09 0.00 0.02 -0.01 -0.00 -0.02 0.01 29 1 0.11 -0.04 0.02 0.01 -0.00 0.00 0.01 -0.00 0.00 70 71 72 A A A Frequencies -- 3067.1848 3086.0224 3090.4052 Red. masses -- 1.0635 1.0886 1.1010 Frc consts -- 5.8948 6.1080 6.1955 IR Inten -- 45.0663 34.2028 14.5175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.01 -0.00 0.02 -0.00 -0.00 -0.01 -0.00 5 6 0.01 0.00 -0.02 0.04 0.01 -0.06 -0.02 -0.00 0.03 6 6 -0.03 -0.04 -0.00 -0.01 0.03 0.00 -0.05 0.02 -0.00 7 6 0.00 -0.01 -0.04 0.02 -0.01 0.01 0.05 -0.04 0.01 8 1 0.24 -0.17 0.19 -0.21 0.14 -0.17 -0.40 0.27 -0.33 9 1 -0.25 0.28 0.27 -0.02 0.03 0.03 -0.21 0.25 0.25 10 1 0.46 -0.06 0.01 0.09 -0.01 -0.00 0.52 -0.05 0.01 11 1 -0.13 0.54 0.01 0.08 -0.37 -0.01 0.04 -0.20 -0.00 12 1 -0.17 -0.05 0.28 -0.42 -0.12 0.70 0.19 0.06 -0.32 13 1 -0.05 -0.03 -0.09 0.03 0.02 0.05 0.01 0.01 0.03 14 1 -0.00 0.04 0.00 0.02 -0.22 -0.01 -0.01 0.09 0.01 15 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 -0.02 0.03 0.03 0.01 -0.02 -0.02 -0.02 0.03 0.03 18 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 19 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.04 -0.03 0.02 0.02 -0.01 0.01 0.05 -0.03 0.02 21 1 -0.02 0.02 0.03 0.03 -0.02 -0.05 0.03 -0.02 -0.05 22 6 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 -0.01 -0.04 0.02 0.01 0.05 -0.02 -0.01 -0.05 0.02 24 1 0.04 -0.01 -0.06 -0.02 0.00 0.02 -0.01 0.00 0.02 25 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 26 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 27 1 0.01 -0.00 -0.02 0.00 0.00 0.00 0.02 -0.00 -0.04 28 1 -0.00 0.00 -0.00 0.00 0.08 -0.03 0.00 0.03 -0.01 29 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 73 74 75 A A A Frequencies -- 3092.1952 3098.4126 3101.7970 Red. masses -- 1.1007 1.1013 1.1041 Frc consts -- 6.2010 6.2291 6.2586 IR Inten -- 7.0795 42.4567 23.3235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.06 -0.05 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.02 0.01 0.00 7 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.00 8 1 0.04 -0.03 0.03 0.01 -0.01 0.01 0.15 -0.10 0.12 9 1 0.02 -0.02 -0.03 0.00 0.00 -0.00 0.08 -0.09 -0.10 10 1 -0.03 0.00 -0.00 0.13 -0.01 0.00 0.24 -0.02 0.00 11 1 -0.00 0.02 0.00 0.02 -0.09 -0.00 0.03 -0.15 -0.00 12 1 0.01 0.00 -0.01 -0.02 -0.01 0.04 -0.03 -0.01 0.04 13 1 0.01 0.01 0.02 0.02 0.01 0.04 0.31 0.22 0.61 14 1 -0.00 0.02 0.00 -0.00 0.02 0.00 -0.04 0.46 0.02 15 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.03 0.03 18 6 0.01 -0.00 0.00 0.06 -0.05 -0.02 0.01 -0.00 -0.00 19 1 -0.02 -0.02 -0.02 0.06 0.04 0.03 -0.00 -0.00 -0.00 20 1 -0.06 0.04 -0.02 -0.46 0.29 -0.21 -0.04 0.03 -0.02 21 1 -0.02 0.02 0.04 -0.29 0.21 0.47 -0.02 0.01 0.03 22 6 0.02 0.02 -0.03 0.02 0.02 -0.03 -0.01 -0.01 0.03 23 1 -0.05 -0.29 0.11 -0.04 -0.29 0.12 0.03 0.18 -0.07 24 1 -0.15 0.03 0.25 -0.15 0.04 0.25 0.11 -0.02 -0.18 25 1 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.05 -0.05 -0.05 26 6 -0.03 -0.05 0.06 0.01 0.02 -0.02 0.00 -0.01 0.01 27 1 0.29 -0.03 -0.45 -0.10 0.01 0.15 0.02 -0.00 -0.04 28 1 0.03 0.66 -0.25 -0.01 -0.21 0.08 0.01 0.08 -0.03 29 1 0.01 -0.02 0.02 -0.00 0.01 -0.01 -0.05 0.01 -0.01 76 77 78 A A A Frequencies -- 3102.9346 3109.0122 3136.5703 Red. masses -- 1.1004 1.1043 1.0992 Frc consts -- 6.2426 6.2891 6.3713 IR Inten -- 34.6265 88.1482 12.9995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.01 0.02 0.02 0.01 0.03 0.02 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.05 0.04 -0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 0.00 -0.04 0.03 -0.00 -0.00 0.00 0.00 8 1 -0.04 0.02 -0.03 0.30 -0.20 0.25 0.01 -0.00 0.01 9 1 -0.01 0.02 0.02 0.18 -0.20 -0.21 0.00 -0.00 -0.00 10 1 0.03 -0.00 0.00 0.54 -0.05 0.01 -0.01 0.00 -0.00 11 1 0.01 -0.04 -0.00 0.08 -0.41 -0.01 -0.00 0.00 0.00 12 1 0.04 0.01 -0.07 0.06 0.02 -0.10 -0.00 -0.00 0.00 13 1 -0.11 -0.08 -0.22 -0.13 -0.09 -0.25 0.00 0.00 0.01 14 1 0.02 -0.17 -0.01 0.02 -0.23 -0.01 -0.00 0.00 0.00 15 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 17 1 0.01 -0.01 -0.01 0.02 -0.04 -0.04 -0.00 0.00 0.00 18 6 0.03 -0.03 -0.01 -0.01 0.01 0.00 -0.06 -0.04 -0.06 19 1 0.05 0.03 0.03 -0.02 -0.02 -0.01 0.55 0.58 0.44 20 1 -0.29 0.18 -0.13 0.09 -0.06 0.04 0.25 -0.17 0.10 21 1 -0.16 0.12 0.27 0.05 -0.04 -0.08 -0.12 0.07 0.15 22 6 -0.02 -0.03 0.05 0.01 0.01 0.00 0.00 0.01 0.00 23 1 0.08 0.50 -0.20 -0.01 -0.09 0.04 -0.01 -0.04 0.02 24 1 0.25 -0.06 -0.41 0.01 0.00 -0.01 0.01 0.00 -0.01 25 1 -0.03 -0.03 -0.02 -0.07 -0.07 -0.08 -0.04 -0.04 -0.05 26 6 -0.01 -0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 0.11 -0.01 -0.17 -0.00 0.00 0.00 0.01 -0.00 -0.01 28 1 0.01 0.23 -0.09 -0.00 -0.03 0.01 0.00 0.03 -0.01 29 1 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3140.7547 3179.4903 3739.0967 Red. masses -- 1.0964 1.0938 1.0663 Frc consts -- 6.3721 6.5147 8.7837 IR Inten -- 37.4953 8.6163 13.4266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.08 -0.05 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.02 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.12 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.01 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 0.00 0.01 0.03 0.02 0.06 -0.00 -0.00 0.00 14 1 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.04 -0.02 16 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.72 -0.58 0.37 17 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 19 1 0.05 0.05 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.04 -0.06 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 0.03 0.23 -0.11 0.00 0.00 0.00 0.00 -0.00 0.00 24 1 -0.12 0.01 0.17 0.00 0.00 -0.00 0.00 0.00 0.00 25 1 0.50 0.48 0.60 0.01 0.01 0.01 0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.08 0.04 -0.01 0.00 -0.00 0.00 27 1 0.00 -0.00 0.00 0.09 0.00 -0.15 0.00 -0.00 -0.00 28 1 0.00 0.02 -0.01 -0.02 -0.15 0.06 0.00 -0.00 0.00 29 1 -0.01 0.00 -0.00 0.90 -0.29 0.20 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 154.13577 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1298.508146 1560.235189 1666.105662 X 0.999134 -0.041231 0.005619 Y 0.041164 0.999086 0.011562 Z -0.006091 -0.011321 0.999917 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06670 0.05551 0.05199 Rotational constants (GHZ): 1.38986 1.15671 1.08321 Zero-point vibrational energy 698404.3 (Joules/Mol) 166.92263 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 180.14 268.43 305.50 314.51 333.79 (Kelvin) 355.03 378.07 380.50 407.15 483.80 555.80 573.83 603.16 624.18 704.41 762.67 838.31 904.34 937.54 1046.51 1147.94 1230.46 1243.94 1266.09 1330.01 1347.23 1377.35 1390.74 1399.87 1416.76 1458.53 1489.00 1507.44 1588.76 1608.66 1636.65 1672.52 1694.05 1729.75 1766.86 1777.65 1797.95 1812.10 1834.32 1862.47 1888.28 1910.89 1934.20 1951.51 1974.83 2060.53 2066.63 2079.89 2096.91 2175.45 2178.52 2187.86 2194.41 2200.57 2209.15 2218.15 2232.86 2243.18 4312.34 4375.55 4380.22 4387.61 4399.56 4400.82 4412.99 4440.10 4446.40 4448.98 4457.92 4462.79 4464.43 4473.18 4512.83 4518.85 4574.58 5379.73 Zero-point correction= 0.266008 (Hartree/Particle) Thermal correction to Energy= 0.277066 Thermal correction to Enthalpy= 0.278010 Thermal correction to Gibbs Free Energy= 0.231248 Sum of electronic and zero-point Energies= -466.848560 Sum of electronic and thermal Energies= -466.837503 Sum of electronic and thermal Enthalpies= -466.836558 Sum of electronic and thermal Free Energies= -466.883321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 173.861 45.702 98.419 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.008 Rotational 0.889 2.981 29.602 Vibrational 172.084 39.741 27.809 Vibration 1 0.610 1.928 3.018 Vibration 2 0.632 1.858 2.262 Vibration 3 0.643 1.822 2.023 Vibration 4 0.646 1.813 1.971 Vibration 5 0.653 1.792 1.863 Vibration 6 0.661 1.768 1.754 Vibration 7 0.670 1.741 1.643 Vibration 8 0.671 1.738 1.632 Vibration 9 0.682 1.705 1.516 Vibration 10 0.717 1.603 1.230 Vibration 11 0.755 1.499 1.014 Vibration 12 0.765 1.473 0.967 Vibration 13 0.782 1.428 0.895 Vibration 14 0.795 1.397 0.846 Vibration 15 0.845 1.273 0.685 Vibration 16 0.885 1.183 0.587 Vibration 17 0.939 1.069 0.480 Q Log10(Q) Ln(Q) Total Bot 0.429957-106 -106.366575 -244.918089 Total V=0 0.974024D+16 15.988570 36.815042 Vib (Bot) 0.869165-120 -120.060898 -276.450433 Vib (Bot) 1 0.163015D+01 0.212229 0.488675 Vib (Bot) 2 0.107409D+01 0.031041 0.071475 Vib (Bot) 3 0.934507D+00 -0.029418 -0.067736 Vib (Bot) 4 0.905421D+00 -0.043149 -0.099355 Vib (Bot) 5 0.848232D+00 -0.071485 -0.164601 Vib (Bot) 6 0.792140D+00 -0.101198 -0.233018 Vib (Bot) 7 0.738151D+00 -0.131855 -0.303607 Vib (Bot) 8 0.732812D+00 -0.135007 -0.310866 Vib (Bot) 9 0.678338D+00 -0.168554 -0.388110 Vib (Bot) 10 0.553512D+00 -0.256873 -0.591472 Vib (Bot) 11 0.465967D+00 -0.331645 -0.763641 Vib (Bot) 12 0.447282D+00 -0.349419 -0.804567 Vib (Bot) 13 0.419098D+00 -0.377685 -0.869651 Vib (Bot) 14 0.400426D+00 -0.397478 -0.915226 Vib (Bot) 15 0.338786D+00 -0.470075 -1.082387 Vib (Bot) 16 0.301682D+00 -0.520451 -1.198383 Vib (Bot) 17 0.260834D+00 -0.583636 -1.343872 Vib (V=0) 0.196900D+03 2.294246 5.282697 Vib (V=0) 1 0.220511D+01 0.343430 0.790778 Vib (V=0) 2 0.168477D+01 0.226540 0.521627 Vib (V=0) 3 0.155986D+01 0.193086 0.444596 Vib (V=0) 4 0.153431D+01 0.185912 0.428078 Vib (V=0) 5 0.148463D+01 0.171619 0.395166 Vib (V=0) 6 0.143674D+01 0.157379 0.362378 Vib (V=0) 7 0.139155D+01 0.143500 0.330420 Vib (V=0) 8 0.138714D+01 0.142120 0.327243 Vib (V=0) 9 0.134270D+01 0.127979 0.294682 Vib (V=0) 10 0.124591D+01 0.095485 0.219863 Vib (V=0) 11 0.118347D+01 0.073156 0.168447 Vib (V=0) 12 0.117087D+01 0.068507 0.157743 Vib (V=0) 13 0.115241D+01 0.061608 0.141858 Vib (V=0) 14 0.114058D+01 0.057125 0.131536 Vib (V=0) 15 0.110397D+01 0.042956 0.098910 Vib (V=0) 16 0.108396D+01 0.035014 0.080623 Vib (V=0) 17 0.106395D+01 0.026919 0.061984 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.752158D+08 7.876309 18.135872 Rotational 0.657679D+06 5.818014 13.396473 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009098 -0.000007335 0.000004207 2 6 -0.000008037 0.000010043 0.000007560 3 6 -0.000021677 -0.000012539 0.000003296 4 6 -0.000004722 -0.000000466 -0.000005189 5 6 -0.000007151 -0.000001409 -0.000002539 6 6 0.000019681 0.000019473 -0.000005220 7 6 0.000009330 -0.000003879 0.000004446 8 1 0.000001494 0.000003095 0.000010822 9 1 0.000004101 0.000001912 0.000008455 10 1 0.000000248 0.000000735 -0.000005272 11 1 -0.000000400 -0.000003822 0.000002662 12 1 0.000004317 -0.000003620 -0.000007824 13 1 0.000001715 -0.000004881 -0.000004593 14 1 -0.000000672 -0.000004163 -0.000001222 15 8 0.000013442 0.000000976 0.000006794 16 1 -0.000010897 0.000001605 -0.000002385 17 1 0.000002640 0.000002057 0.000001803 18 6 0.000003840 -0.000004256 0.000000468 19 1 0.000002131 0.000001659 -0.000000955 20 1 -0.000002181 0.000003660 0.000002310 21 1 -0.000005571 0.000000469 0.000003601 22 6 0.000001833 0.000005588 -0.000002713 23 1 0.000002545 0.000001859 0.000001588 24 1 -0.000002650 -0.000001411 -0.000002248 25 1 -0.000001096 0.000001659 -0.000002402 26 6 -0.000009790 -0.000006302 -0.000007353 27 1 -0.000000626 -0.000003176 -0.000004660 28 1 0.000000684 0.000001270 -0.000000210 29 1 -0.000001629 0.000001197 -0.000003226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021677 RMS 0.000006127 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023878 RMS 0.000004596 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00114 0.00223 0.00252 0.00257 0.00417 Eigenvalues --- 0.00801 0.01910 0.02183 0.02351 0.02787 Eigenvalues --- 0.03131 0.03579 0.04024 0.04117 0.04189 Eigenvalues --- 0.04344 0.04496 0.04585 0.04662 0.04704 Eigenvalues --- 0.04731 0.04783 0.05034 0.05188 0.05417 Eigenvalues --- 0.05659 0.05712 0.05886 0.06081 0.06137 Eigenvalues --- 0.06356 0.06813 0.07709 0.08327 0.08559 Eigenvalues --- 0.08880 0.10125 0.10195 0.11458 0.12228 Eigenvalues --- 0.12402 0.12621 0.12937 0.14919 0.15088 Eigenvalues --- 0.15234 0.15371 0.15604 0.16562 0.16969 Eigenvalues --- 0.19161 0.19792 0.21312 0.21514 0.23047 Eigenvalues --- 0.24408 0.24725 0.25343 0.26871 0.27857 Eigenvalues --- 0.29675 0.30812 0.31166 0.33091 0.33198 Eigenvalues --- 0.33225 0.33378 0.33441 0.33501 0.33690 Eigenvalues --- 0.33776 0.33870 0.34011 0.34065 0.34091 Eigenvalues --- 0.34238 0.34944 0.35189 0.35806 0.36373 Eigenvalues --- 0.50321 Angle between quadratic step and forces= 77.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027502 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98269 0.00002 0.00000 0.00006 0.00006 2.98275 R2 2.94933 0.00000 0.00000 -0.00004 -0.00004 2.94929 R3 2.91291 -0.00000 0.00000 0.00001 0.00001 2.91291 R4 2.91219 -0.00000 0.00000 -0.00001 -0.00001 2.91218 R5 2.94161 -0.00001 0.00000 -0.00006 -0.00006 2.94155 R6 2.94315 -0.00001 0.00000 0.00004 0.00004 2.94318 R7 2.87771 0.00000 0.00000 -0.00000 -0.00000 2.87771 R8 2.95149 0.00001 0.00000 0.00005 0.00005 2.95154 R9 2.70248 0.00000 0.00000 0.00001 0.00001 2.70250 R10 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 R11 2.92153 -0.00001 0.00000 0.00000 0.00000 2.92153 R12 2.06918 0.00000 0.00000 -0.00000 -0.00000 2.06918 R13 2.07182 0.00000 0.00000 0.00001 0.00001 2.07183 R14 2.92386 -0.00002 0.00000 -0.00009 -0.00009 2.92377 R15 2.07014 0.00001 0.00000 0.00003 0.00003 2.07016 R16 2.94843 0.00001 0.00000 0.00002 0.00002 2.94845 R17 2.06844 0.00000 0.00000 0.00001 0.00001 2.06845 R18 2.07063 0.00000 0.00000 0.00001 0.00001 2.07064 R19 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 R20 2.07147 0.00001 0.00000 0.00002 0.00002 2.07149 R21 1.83263 -0.00001 0.00000 -0.00002 -0.00002 1.83260 R22 2.06641 0.00000 0.00000 0.00001 0.00001 2.06641 R23 2.07235 0.00000 0.00000 0.00001 0.00001 2.07236 R24 2.07366 0.00000 0.00000 0.00001 0.00001 2.07367 R25 2.07219 -0.00000 0.00000 -0.00000 -0.00000 2.07218 R26 2.07348 0.00000 0.00000 0.00001 0.00001 2.07348 R27 2.06462 -0.00000 0.00000 0.00000 0.00000 2.06462 R28 2.07472 0.00000 0.00000 0.00001 0.00001 2.07473 R29 2.07276 0.00000 0.00000 -0.00000 -0.00000 2.07276 R30 2.05867 -0.00000 0.00000 0.00000 0.00000 2.05867 A1 1.62526 -0.00000 0.00000 0.00003 0.00003 1.62528 A2 1.99404 0.00000 0.00000 -0.00004 -0.00004 1.99399 A3 2.01041 0.00001 0.00000 0.00013 0.00013 2.01054 A4 1.98305 0.00001 0.00000 0.00007 0.00007 1.98312 A5 1.99205 -0.00000 0.00000 -0.00007 -0.00007 1.99198 A6 1.85826 -0.00001 0.00000 -0.00009 -0.00009 1.85817 A7 1.79786 0.00000 0.00000 -0.00001 -0.00001 1.79785 A8 1.76836 0.00000 0.00000 0.00004 0.00004 1.76841 A9 2.06181 -0.00000 0.00000 0.00002 0.00002 2.06183 A10 1.81943 -0.00001 0.00000 -0.00013 -0.00013 1.81931 A11 1.99316 0.00000 0.00000 0.00004 0.00004 1.99320 A12 1.99142 0.00000 0.00000 0.00002 0.00002 1.99144 A13 1.80356 0.00000 0.00000 -0.00001 -0.00001 1.80355 A14 1.93243 0.00000 0.00000 0.00000 0.00000 1.93243 A15 1.90874 -0.00000 0.00000 0.00004 0.00004 1.90878 A16 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 A17 1.94342 0.00000 0.00000 0.00000 0.00000 1.94342 A18 1.89011 -0.00000 0.00000 -0.00003 -0.00003 1.89008 A19 1.80391 0.00000 0.00000 0.00003 0.00003 1.80394 A20 1.91183 0.00000 0.00000 0.00005 0.00005 1.91189 A21 1.96719 -0.00000 0.00000 -0.00002 -0.00002 1.96717 A22 1.95105 -0.00000 0.00000 0.00002 0.00002 1.95108 A23 1.95438 -0.00000 0.00000 -0.00007 -0.00007 1.95431 A24 1.87623 -0.00000 0.00000 -0.00002 -0.00002 1.87621 A25 1.79246 0.00000 0.00000 0.00002 0.00002 1.79249 A26 1.79670 0.00000 0.00000 -0.00002 -0.00002 1.79669 A27 2.01440 -0.00000 0.00000 0.00002 0.00002 2.01442 A28 1.86306 -0.00001 0.00000 -0.00004 -0.00004 1.86302 A29 1.98491 0.00000 0.00000 -0.00001 -0.00001 1.98489 A30 1.99051 0.00000 0.00000 0.00002 0.00002 1.99053 A31 1.79048 0.00001 0.00000 0.00002 0.00002 1.79050 A32 1.95059 -0.00001 0.00000 -0.00008 -0.00008 1.95052 A33 1.94675 -0.00000 0.00000 0.00008 0.00008 1.94683 A34 1.94929 0.00000 0.00000 -0.00001 -0.00001 1.94928 A35 1.96505 -0.00000 0.00000 -0.00000 -0.00000 1.96505 A36 1.86375 0.00000 0.00000 -0.00001 -0.00001 1.86375 A37 1.81853 -0.00001 0.00000 0.00001 0.00001 1.81854 A38 1.92842 -0.00000 0.00000 0.00005 0.00005 1.92846 A39 1.94300 -0.00000 0.00000 -0.00009 -0.00009 1.94291 A40 1.94900 0.00000 0.00000 0.00009 0.00009 1.94909 A41 1.96719 0.00000 0.00000 -0.00001 -0.00001 1.96718 A42 1.85946 -0.00000 0.00000 -0.00004 -0.00004 1.85942 A43 1.87187 0.00000 0.00000 0.00001 0.00001 1.87187 A44 1.94522 -0.00000 0.00000 -0.00003 -0.00003 1.94520 A45 1.93675 0.00000 0.00000 0.00003 0.00003 1.93678 A46 1.93446 0.00001 0.00000 0.00004 0.00004 1.93450 A47 1.89504 -0.00000 0.00000 -0.00001 -0.00001 1.89503 A48 1.87384 -0.00000 0.00000 0.00002 0.00002 1.87386 A49 1.87589 -0.00001 0.00000 -0.00005 -0.00005 1.87583 A50 1.92868 -0.00001 0.00000 -0.00006 -0.00006 1.92862 A51 1.91833 0.00000 0.00000 0.00004 0.00004 1.91837 A52 1.99438 0.00001 0.00000 0.00003 0.00003 1.99441 A53 1.86828 0.00000 0.00000 0.00000 0.00000 1.86828 A54 1.87515 0.00000 0.00000 -0.00000 -0.00000 1.87514 A55 1.87393 -0.00000 0.00000 -0.00000 -0.00000 1.87393 A56 1.91914 -0.00000 0.00000 -0.00005 -0.00005 1.91908 A57 1.92368 0.00000 0.00000 0.00004 0.00004 1.92372 A58 1.98157 0.00000 0.00000 0.00003 0.00003 1.98160 A59 1.86956 0.00000 0.00000 0.00002 0.00002 1.86957 A60 1.89896 -0.00000 0.00000 -0.00002 -0.00002 1.89894 A61 1.86697 -0.00000 0.00000 -0.00002 -0.00002 1.86696 D1 0.92659 -0.00001 0.00000 0.00003 0.00003 0.92662 D2 -0.95292 0.00001 0.00000 0.00016 0.00016 -0.95276 D3 -3.14152 -0.00000 0.00000 0.00009 0.00009 -3.14144 D4 2.98064 0.00000 0.00000 0.00011 0.00011 2.98075 D5 1.10114 0.00001 0.00000 0.00024 0.00024 1.10138 D6 -1.08747 0.00001 0.00000 0.00017 0.00017 -1.08730 D7 -1.14279 -0.00001 0.00000 0.00005 0.00005 -1.14274 D8 -3.02230 0.00000 0.00000 0.00018 0.00018 -3.02212 D9 1.07228 -0.00000 0.00000 0.00011 0.00011 1.07239 D10 -0.96149 0.00000 0.00000 0.00009 0.00009 -0.96140 D11 0.97205 -0.00001 0.00000 0.00005 0.00005 0.97210 D12 -3.13122 -0.00000 0.00000 0.00008 0.00008 -3.13114 D13 -3.02473 0.00000 0.00000 0.00010 0.00010 -3.02463 D14 -1.09119 -0.00001 0.00000 0.00006 0.00006 -1.09113 D15 1.08873 -0.00000 0.00000 0.00009 0.00009 1.08882 D16 1.12310 0.00001 0.00000 0.00023 0.00023 1.12333 D17 3.05664 0.00000 0.00000 0.00019 0.00019 3.05682 D18 -1.04663 0.00001 0.00000 0.00022 0.00022 -1.04642 D19 1.19982 0.00000 0.00000 0.00044 0.00044 1.20027 D20 -3.02518 0.00000 0.00000 0.00043 0.00043 -3.02475 D21 -0.91734 0.00000 0.00000 0.00047 0.00047 -0.91687 D22 3.03587 0.00000 0.00000 0.00050 0.00050 3.03637 D23 -1.18913 0.00000 0.00000 0.00048 0.00048 -1.18865 D24 0.91871 0.00000 0.00000 0.00053 0.00053 0.91923 D25 -1.03963 -0.00000 0.00000 0.00038 0.00038 -1.03925 D26 1.01855 -0.00000 0.00000 0.00037 0.00037 1.01892 D27 3.12638 -0.00000 0.00000 0.00041 0.00041 3.12680 D28 2.94843 0.00000 0.00000 0.00035 0.00035 2.94878 D29 -1.27755 0.00000 0.00000 0.00036 0.00036 -1.27718 D30 0.81646 0.00000 0.00000 0.00039 0.00039 0.81685 D31 1.09733 -0.00000 0.00000 0.00028 0.00028 1.09761 D32 -3.12865 -0.00000 0.00000 0.00029 0.00029 -3.12836 D33 -1.03464 -0.00000 0.00000 0.00032 0.00032 -1.03432 D34 -1.10493 0.00000 0.00000 0.00031 0.00031 -1.10463 D35 0.95227 0.00000 0.00000 0.00032 0.00032 0.95259 D36 3.04628 0.00000 0.00000 0.00035 0.00035 3.04663 D37 -0.56386 0.00000 0.00000 -0.00011 -0.00011 -0.56397 D38 1.56663 0.00000 0.00000 -0.00011 -0.00011 1.56652 D39 -2.63519 0.00000 0.00000 -0.00012 -0.00012 -2.63531 D40 1.27670 0.00000 0.00000 -0.00010 -0.00010 1.27660 D41 -2.87599 0.00000 0.00000 -0.00011 -0.00011 -2.87610 D42 -0.79462 0.00000 0.00000 -0.00012 -0.00012 -0.79474 D43 -2.82189 0.00000 0.00000 -0.00015 -0.00015 -2.82204 D44 -0.69140 0.00000 0.00000 -0.00015 -0.00015 -0.69155 D45 1.38997 -0.00000 0.00000 -0.00017 -0.00017 1.38980 D46 0.61156 -0.00000 0.00000 -0.00031 -0.00031 0.61125 D47 -1.48413 -0.00001 0.00000 -0.00044 -0.00044 -1.48457 D48 2.73656 -0.00000 0.00000 -0.00036 -0.00036 2.73620 D49 -1.25106 -0.00000 0.00000 -0.00027 -0.00027 -1.25133 D50 2.93644 -0.00000 0.00000 -0.00040 -0.00040 2.93604 D51 0.87395 -0.00000 0.00000 -0.00032 -0.00032 0.87363 D52 2.84643 -0.00000 0.00000 -0.00024 -0.00024 2.84619 D53 0.75075 -0.00000 0.00000 -0.00037 -0.00037 0.75038 D54 -1.31175 0.00000 0.00000 -0.00029 -0.00029 -1.31204 D55 -1.09438 0.00000 0.00000 -0.00055 -0.00055 -1.09493 D56 1.01996 -0.00000 0.00000 -0.00056 -0.00056 1.01939 D57 3.10289 -0.00000 0.00000 -0.00059 -0.00059 3.10230 D58 1.02346 0.00000 0.00000 -0.00052 -0.00052 1.02294 D59 3.13780 0.00000 0.00000 -0.00053 -0.00053 3.13727 D60 -1.06245 0.00000 0.00000 -0.00055 -0.00055 -1.06300 D61 3.11392 -0.00001 0.00000 -0.00064 -0.00064 3.11327 D62 -1.05493 -0.00001 0.00000 -0.00066 -0.00066 -1.05559 D63 1.02800 -0.00001 0.00000 -0.00068 -0.00068 1.02732 D64 -0.04949 -0.00000 0.00000 0.00017 0.00017 -0.04932 D65 2.03232 0.00000 0.00000 0.00024 0.00024 2.03255 D66 -2.16287 0.00000 0.00000 0.00024 0.00024 -2.16263 D67 -2.14501 -0.00000 0.00000 0.00017 0.00017 -2.14484 D68 -0.06321 -0.00000 0.00000 0.00024 0.00024 -0.06297 D69 2.02478 0.00000 0.00000 0.00024 0.00024 2.02503 D70 1.99762 0.00000 0.00000 0.00021 0.00021 1.99783 D71 -2.20376 0.00000 0.00000 0.00028 0.00028 -2.20348 D72 -0.11577 0.00000 0.00000 0.00029 0.00029 -0.11548 D73 3.14104 -0.00000 0.00000 -0.00031 -0.00031 3.14073 D74 -1.12114 -0.00000 0.00000 -0.00032 -0.00032 -1.12146 D75 1.04847 -0.00000 0.00000 -0.00034 -0.00034 1.04813 D76 0.65525 0.00000 0.00000 -0.00016 -0.00016 0.65510 D77 -1.22820 0.00000 0.00000 -0.00013 -0.00013 -1.22833 D78 2.84434 0.00000 0.00000 -0.00012 -0.00012 2.84422 D79 -1.39930 -0.00000 0.00000 -0.00025 -0.00025 -1.39955 D80 3.00043 -0.00000 0.00000 -0.00022 -0.00022 3.00021 D81 0.78978 -0.00000 0.00000 -0.00021 -0.00021 0.78957 D82 2.77729 0.00000 0.00000 -0.00019 -0.00019 2.77709 D83 0.89384 -0.00000 0.00000 -0.00017 -0.00017 0.89367 D84 -1.31681 0.00000 0.00000 -0.00016 -0.00016 -1.31697 D85 -0.62603 -0.00000 0.00000 -0.00023 -0.00023 -0.62626 D86 1.46468 0.00000 0.00000 -0.00027 -0.00027 1.46441 D87 -2.73349 -0.00000 0.00000 -0.00027 -0.00027 -2.73376 D88 1.25442 0.00000 0.00000 -0.00023 -0.00023 1.25419 D89 -2.93806 0.00000 0.00000 -0.00026 -0.00026 -2.93832 D90 -0.85304 0.00000 0.00000 -0.00027 -0.00027 -0.85331 D91 -2.82146 -0.00000 0.00000 -0.00026 -0.00026 -2.82172 D92 -0.73075 -0.00000 0.00000 -0.00030 -0.00030 -0.73105 D93 1.35427 -0.00000 0.00000 -0.00030 -0.00030 1.35396 D94 0.00125 -0.00000 0.00000 0.00031 0.00031 0.00156 D95 2.08301 -0.00000 0.00000 0.00042 0.00042 2.08343 D96 -2.10766 0.00000 0.00000 0.00042 0.00042 -2.10724 D97 -2.09036 0.00000 0.00000 0.00039 0.00039 -2.08997 D98 -0.00860 0.00000 0.00000 0.00050 0.00050 -0.00810 D99 2.08391 0.00000 0.00000 0.00050 0.00050 2.08441 D100 2.09606 0.00000 0.00000 0.00041 0.00041 2.09647 D101 -2.10536 0.00000 0.00000 0.00051 0.00051 -2.10485 D102 -0.01285 0.00000 0.00000 0.00052 0.00052 -0.01233 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001217 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-2.353870D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5784 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5607 -DE/DX = 0.0 ! ! R3 R(1,22) 1.5414 -DE/DX = 0.0 ! ! R4 R(1,26) 1.5411 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5566 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5574 -DE/DX = 0.0 ! ! R7 R(2,18) 1.5228 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5619 -DE/DX = 0.0 ! ! R9 R(3,15) 1.4301 -DE/DX = 0.0 ! ! R10 R(3,17) 1.1006 -DE/DX = 0.0 ! ! R11 R(4,5) 1.546 -DE/DX = 0.0 ! ! R12 R(4,13) 1.095 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5472 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0955 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5602 -DE/DX = 0.0 ! ! R17 R(6,10) 1.0946 -DE/DX = 0.0 ! ! R18 R(6,11) 1.0957 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0949 -DE/DX = 0.0 ! ! R20 R(7,9) 1.0962 -DE/DX = 0.0 ! ! R21 R(15,16) 0.9698 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0935 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0966 -DE/DX = 0.0 ! ! R24 R(18,21) 1.0973 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0966 -DE/DX = 0.0 ! ! R26 R(22,24) 1.0972 -DE/DX = 0.0 ! ! R27 R(22,25) 1.0925 -DE/DX = 0.0 ! ! R28 R(26,27) 1.0979 -DE/DX = 0.0 ! ! R29 R(26,28) 1.0969 -DE/DX = 0.0 ! ! R30 R(26,29) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,5) 93.1203 -DE/DX = 0.0 ! ! A2 A(2,1,22) 114.2498 -DE/DX = 0.0 ! ! A3 A(2,1,26) 115.1882 -DE/DX = 0.0 ! ! A4 A(5,1,22) 113.6206 -DE/DX = 0.0 ! ! A5 A(5,1,26) 114.1362 -DE/DX = 0.0 ! ! A6 A(22,1,26) 106.4705 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.0099 -DE/DX = 0.0 ! ! A8 A(1,2,7) 101.3197 -DE/DX = 0.0 ! ! A9 A(1,2,18) 118.133 -DE/DX = 0.0 ! ! A10 A(3,2,7) 104.2459 -DE/DX = 0.0 ! ! A11 A(3,2,18) 114.1995 -DE/DX = 0.0 ! ! A12 A(7,2,18) 114.0999 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.3364 -DE/DX = 0.0 ! ! A14 A(2,3,15) 110.7201 -DE/DX = 0.0 ! ! A15 A(2,3,17) 109.3628 -DE/DX = 0.0 ! ! A16 A(4,3,15) 113.6774 -DE/DX = 0.0 ! ! A17 A(4,3,17) 111.3496 -DE/DX = 0.0 ! ! A18 A(15,3,17) 108.2953 -DE/DX = 0.0 ! ! A19 A(3,4,5) 103.3564 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.54 -DE/DX = 0.0 ! ! A21 A(3,4,14) 112.7117 -DE/DX = 0.0 ! ! A22 A(5,4,13) 111.7871 -DE/DX = 0.0 ! ! A23 A(5,4,14) 111.9776 -DE/DX = 0.0 ! ! A24 A(13,4,14) 107.5 -DE/DX = 0.0 ! ! A25 A(1,5,4) 102.7005 -DE/DX = 0.0 ! ! A26 A(1,5,6) 102.9435 -DE/DX = 0.0 ! ! A27 A(1,5,12) 115.4167 -DE/DX = 0.0 ! ! A28 A(4,5,6) 106.7452 -DE/DX = 0.0 ! ! A29 A(4,5,12) 113.7268 -DE/DX = 0.0 ! ! A30 A(6,5,12) 114.048 -DE/DX = 0.0 ! ! A31 A(5,6,7) 102.587 -DE/DX = 0.0 ! ! A32 A(5,6,10) 111.7607 -DE/DX = 0.0 ! ! A33 A(5,6,11) 111.5407 -DE/DX = 0.0 ! ! A34 A(7,6,10) 111.6861 -DE/DX = 0.0 ! ! A35 A(7,6,11) 112.5891 -DE/DX = 0.0 ! ! A36 A(10,6,11) 106.7851 -DE/DX = 0.0 ! ! A37 A(2,7,6) 104.194 -DE/DX = 0.0 ! ! A38 A(2,7,8) 110.4901 -DE/DX = 0.0 ! ! A39 A(2,7,9) 111.3257 -DE/DX = 0.0 ! ! A40 A(6,7,8) 111.6694 -DE/DX = 0.0 ! ! A41 A(6,7,9) 112.7118 -DE/DX = 0.0 ! ! A42 A(8,7,9) 106.5391 -DE/DX = 0.0 ! ! A43 A(3,15,16) 107.25 -DE/DX = 0.0 ! ! A44 A(2,18,19) 111.453 -DE/DX = 0.0 ! ! A45 A(2,18,20) 110.9677 -DE/DX = 0.0 ! ! A46 A(2,18,21) 110.8364 -DE/DX = 0.0 ! ! A47 A(19,18,20) 108.5778 -DE/DX = 0.0 ! ! A48 A(19,18,21) 107.3631 -DE/DX = 0.0 ! ! A49 A(20,18,21) 107.4804 -DE/DX = 0.0 ! ! A50 A(1,22,23) 110.5054 -DE/DX = 0.0 ! ! A51 A(1,22,24) 109.9122 -DE/DX = 0.0 ! ! A52 A(1,22,25) 114.2698 -DE/DX = 0.0 ! ! A53 A(23,22,24) 107.0446 -DE/DX = 0.0 ! ! A54 A(23,22,25) 107.438 -DE/DX = 0.0 ! ! A55 A(24,22,25) 107.3681 -DE/DX = 0.0 ! ! A56 A(1,26,27) 109.9585 -DE/DX = 0.0 ! ! A57 A(1,26,28) 110.2188 -DE/DX = 0.0 ! ! A58 A(1,26,29) 113.5355 -DE/DX = 0.0 ! ! A59 A(27,26,28) 107.1177 -DE/DX = 0.0 ! ! A60 A(27,26,29) 108.8023 -DE/DX = 0.0 ! ! A61 A(28,26,29) 106.9697 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 53.0896 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -54.5981 -DE/DX = 0.0 ! ! D3 D(5,1,2,18) -179.9961 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 170.7781 -DE/DX = 0.0 ! ! D5 D(22,1,2,7) 63.0904 -DE/DX = 0.0 ! ! D6 D(22,1,2,18) -62.3076 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -65.4772 -DE/DX = 0.0 ! ! D8 D(26,1,2,7) -173.1649 -DE/DX = 0.0 ! ! D9 D(26,1,2,18) 61.4371 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -55.0893 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 55.6942 -DE/DX = 0.0 ! ! D12 D(2,1,5,12) -179.4057 -DE/DX = 0.0 ! ! D13 D(22,1,5,4) -173.3041 -DE/DX = 0.0 ! ! D14 D(22,1,5,6) -62.5206 -DE/DX = 0.0 ! ! D15 D(22,1,5,12) 62.3794 -DE/DX = 0.0 ! ! D16 D(26,1,5,4) 64.3488 -DE/DX = 0.0 ! ! D17 D(26,1,5,6) 175.1323 -DE/DX = 0.0 ! ! D18 D(26,1,5,12) -59.9676 -DE/DX = 0.0 ! ! D19 D(2,1,22,23) 68.7448 -DE/DX = 0.0 ! ! D20 D(2,1,22,24) -173.3302 -DE/DX = 0.0 ! ! D21 D(2,1,22,25) -52.56 -DE/DX = 0.0 ! ! D22 D(5,1,22,23) 173.9428 -DE/DX = 0.0 ! ! D23 D(5,1,22,24) -68.1322 -DE/DX = 0.0 ! ! D24 D(5,1,22,25) 52.638 -DE/DX = 0.0 ! ! D25 D(26,1,22,23) -59.5666 -DE/DX = 0.0 ! ! D26 D(26,1,22,24) 58.3584 -DE/DX = 0.0 ! ! D27 D(26,1,22,25) 179.1287 -DE/DX = 0.0 ! ! D28 D(2,1,26,27) 168.9328 -DE/DX = 0.0 ! ! D29 D(2,1,26,28) -73.198 -DE/DX = 0.0 ! ! D30 D(2,1,26,29) 46.7799 -DE/DX = 0.0 ! ! D31 D(5,1,26,27) 62.8723 -DE/DX = 0.0 ! ! D32 D(5,1,26,28) -179.2585 -DE/DX = 0.0 ! ! D33 D(5,1,26,29) -59.2806 -DE/DX = 0.0 ! ! D34 D(22,1,26,27) -63.3081 -DE/DX = 0.0 ! ! D35 D(22,1,26,28) 54.5611 -DE/DX = 0.0 ! ! D36 D(22,1,26,29) 174.5391 -DE/DX = 0.0 ! ! D37 D(1,2,3,4) -32.307 -DE/DX = 0.0 ! ! D38 D(1,2,3,15) 89.7613 -DE/DX = 0.0 ! ! D39 D(1,2,3,17) -150.985 -DE/DX = 0.0 ! ! D40 D(7,2,3,4) 73.1496 -DE/DX = 0.0 ! ! D41 D(7,2,3,15) -164.7821 -DE/DX = 0.0 ! ! D42 D(7,2,3,17) -45.5284 -DE/DX = 0.0 ! ! D43 D(18,2,3,4) -161.6826 -DE/DX = 0.0 ! ! D44 D(18,2,3,15) -39.6144 -DE/DX = 0.0 ! ! D45 D(18,2,3,17) 79.6393 -DE/DX = 0.0 ! ! D46 D(1,2,7,6) 35.0396 -DE/DX = 0.0 ! ! D47 D(1,2,7,8) -85.0344 -DE/DX = 0.0 ! ! D48 D(1,2,7,9) 156.7935 -DE/DX = 0.0 ! ! D49 D(3,2,7,6) -71.6803 -DE/DX = 0.0 ! ! D50 D(3,2,7,8) 168.2457 -DE/DX = 0.0 ! ! D51 D(3,2,7,9) 50.0736 -DE/DX = 0.0 ! ! D52 D(18,2,7,6) 163.0886 -DE/DX = 0.0 ! ! D53 D(18,2,7,8) 43.0146 -DE/DX = 0.0 ! ! D54 D(18,2,7,9) -75.1575 -DE/DX = 0.0 ! ! D55 D(1,2,18,19) -62.7035 -DE/DX = 0.0 ! ! D56 D(1,2,18,20) 58.4393 -DE/DX = 0.0 ! ! D57 D(1,2,18,21) 177.7825 -DE/DX = 0.0 ! ! D58 D(3,2,18,19) 58.64 -DE/DX = 0.0 ! ! D59 D(3,2,18,20) 179.7828 -DE/DX = 0.0 ! ! D60 D(3,2,18,21) -60.874 -DE/DX = 0.0 ! ! D61 D(7,2,18,19) 178.4142 -DE/DX = 0.0 ! ! D62 D(7,2,18,20) -60.443 -DE/DX = 0.0 ! ! D63 D(7,2,18,21) 58.9002 -DE/DX = 0.0 ! ! D64 D(2,3,4,5) -2.8353 -DE/DX = 0.0 ! ! D65 D(2,3,4,13) 116.4431 -DE/DX = 0.0 ! ! D66 D(2,3,4,14) -123.9235 -DE/DX = 0.0 ! ! D67 D(15,3,4,5) -122.9002 -DE/DX = 0.0 ! ! D68 D(15,3,4,13) -3.6217 -DE/DX = 0.0 ! ! D69 D(15,3,4,14) 116.0116 -DE/DX = 0.0 ! ! D70 D(17,3,4,5) 114.4553 -DE/DX = 0.0 ! ! D71 D(17,3,4,13) -126.2662 -DE/DX = 0.0 ! ! D72 D(17,3,4,14) -6.6329 -DE/DX = 0.0 ! ! D73 D(2,3,15,16) 179.9682 -DE/DX = 0.0 ! ! D74 D(4,3,15,16) -64.2365 -DE/DX = 0.0 ! ! D75 D(17,3,15,16) 60.0731 -DE/DX = 0.0 ! ! D76 D(3,4,5,1) 37.5431 -DE/DX = 0.0 ! ! D77 D(3,4,5,6) -70.3705 -DE/DX = 0.0 ! ! D78 D(3,4,5,12) 162.9684 -DE/DX = 0.0 ! ! D79 D(13,4,5,1) -80.1742 -DE/DX = 0.0 ! ! D80 D(13,4,5,6) 171.9122 -DE/DX = 0.0 ! ! D81 D(13,4,5,12) 45.2511 -DE/DX = 0.0 ! ! D82 D(14,4,5,1) 159.1269 -DE/DX = 0.0 ! ! D83 D(14,4,5,6) 51.2133 -DE/DX = 0.0 ! ! D84 D(14,4,5,12) -75.4478 -DE/DX = 0.0 ! ! D85 D(1,5,6,7) -35.8687 -DE/DX = 0.0 ! ! D86 D(1,5,6,10) 83.9201 -DE/DX = 0.0 ! ! D87 D(1,5,6,11) -156.6172 -DE/DX = 0.0 ! ! D88 D(4,5,6,7) 71.873 -DE/DX = 0.0 ! ! D89 D(4,5,6,10) -168.3382 -DE/DX = 0.0 ! ! D90 D(4,5,6,11) -48.8756 -DE/DX = 0.0 ! ! D91 D(12,5,6,7) -161.6577 -DE/DX = 0.0 ! ! D92 D(12,5,6,10) -41.869 -DE/DX = 0.0 ! ! D93 D(12,5,6,11) 77.5937 -DE/DX = 0.0 ! ! D94 D(5,6,7,2) 0.0717 -DE/DX = 0.0 ! ! D95 D(5,6,7,8) 119.348 -DE/DX = 0.0 ! ! D96 D(5,6,7,9) -120.76 -DE/DX = 0.0 ! ! D97 D(10,6,7,2) -119.7689 -DE/DX = 0.0 ! ! D98 D(10,6,7,8) -0.4926 -DE/DX = 0.0 ! ! D99 D(10,6,7,9) 119.3994 -DE/DX = 0.0 ! ! D100 D(11,6,7,2) 120.0955 -DE/DX = 0.0 ! ! D101 D(11,6,7,8) -120.6282 -DE/DX = 0.0 ! ! D102 D(11,6,7,9) -0.7362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.568293D+00 0.144446D+01 0.481819D+01 x 0.386102D+00 0.981373D+00 0.327351D+01 y -0.404736D+00 -0.102874D+01 -0.343149D+01 z 0.100353D+00 0.255072D+00 0.850829D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.101263D+03 0.150057D+02 0.166961D+02 aniso 0.480700D+01 0.712325D+00 0.792568D+00 xx 0.102008D+03 0.151160D+02 0.168189D+02 yx 0.416681D-01 0.617458D-02 0.687014D-02 yy 0.101174D+03 0.149924D+02 0.166813D+02 zx 0.266171D+01 0.394424D+00 0.438856D+00 zy -0.346403D+00 -0.513316D-01 -0.571141D-01 zz 0.100608D+03 0.149086D+02 0.165880D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01226706 -0.01808520 0.02114630 6 -2.02617709 2.10996358 0.48222915 6 -0.77116319 3.79405062 2.54181363 6 0.81364612 1.86976317 4.12193884 6 0.18234367 -0.70076449 2.88533337 6 -2.59177646 -1.31064489 3.57907955 6 -4.10328334 0.61506095 1.93584664 1 -5.36969613 -0.34176656 0.60863023 1 -5.28635192 1.88033169 3.07180900 1 -3.08635539 -3.26481561 3.11534718 1 -2.93880352 -1.07095511 5.60630233 1 1.52152786 -2.20569568 3.36202453 1 2.82454740 2.32842942 3.95634598 1 0.33155177 1.90018232 6.13665978 8 0.71152440 5.74758581 1.40658177 1 1.44402575 6.73372972 2.76654225 1 -2.25124419 4.68654261 3.69882070 6 -3.00565246 3.56752284 -1.79754174 1 -1.49270395 4.62687594 -2.72425537 1 -3.86069649 2.28725453 -3.18478670 1 -4.45981414 4.93293511 -1.23087115 6 -0.91154255 -2.21773784 -1.65012178 1 -1.18915372 -1.57945107 -3.60191096 1 0.51984819 -3.71709011 -1.69878422 1 -2.68140714 -3.07546544 -1.02200984 6 2.52241908 0.89978810 -1.13534656 1 3.93976126 -0.61248864 -1.04256336 1 2.25992387 1.36792612 -3.13741496 1 3.28351116 2.57953143 -0.22029297 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.568293D+00 0.144446D+01 0.481819D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.568293D+00 0.144446D+01 0.481819D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.101263D+03 0.150057D+02 0.166961D+02 aniso 0.480700D+01 0.712325D+00 0.792568D+00 xx 0.992373D+02 0.147055D+02 0.163620D+02 yx 0.944294D+00 0.139930D+00 0.155693D+00 yy 0.102326D+03 0.151631D+02 0.168713D+02 zx -0.729764D+00 -0.108140D+00 -0.120322D+00 zy 0.178810D+01 0.264970D+00 0.294819D+00 zz 0.102227D+03 0.151484D+02 0.168549D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-31G(d)\C10H18O1\BESSELMAN\24-Dec-2 020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C10H18O isoborneol\\0,1\C,0.0076116375,-0.0107445275,-0.0092502 165\C,-0.0190101909,0.0125193971,1.568725703\C,1.4915410382,0.01642370 86,1.9446695253\C,2.1504984332,-0.8135058131,0.7973229595\C,0.94348792 2,-1.2587015765,-0.0600377097\C,0.1681026657,-2.3074788687,0.772309700 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You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 1 hours 4 minutes 24.8 seconds. Elapsed time: 0 days 0 hours 5 minutes 22.7 seconds. File lengths (MBytes): RWF= 140 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:58:13 2020.