Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567381/Gau-32591.inp" -scrdir="/scratch/webmo-5066/567381/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-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=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ---------------------------- 3. Borneol Opt+Vib (C10H18O) ---------------------------- 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 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 C 2 B8 1 A7 6 D6 0 C 9 B9 2 A8 1 D7 0 H 10 B10 9 A9 2 D8 0 H 10 B11 9 A10 2 D9 0 H 10 B12 9 A11 2 D10 0 C 9 B13 2 A12 1 D11 0 H 14 B14 9 A13 2 D12 0 H 14 B15 9 A14 2 D13 0 H 14 B16 9 A15 2 D14 0 H 5 B17 4 A16 3 D15 0 H 4 B18 3 A17 2 D16 0 H 4 B19 3 A18 2 D17 0 H 3 B20 2 A19 1 D18 0 H 3 B21 2 A20 1 D19 0 C 2 B22 1 A21 6 D20 0 H 23 B23 2 A22 1 D21 0 H 23 B24 2 A23 1 D22 0 H 23 B25 2 A24 1 D23 0 H 1 B26 2 A25 3 D24 0 O 1 B27 2 A26 3 D25 0 H 28 B28 1 A27 2 D26 0 Variables: B1 1.5509 B2 1.54851 B3 1.54099 B4 1.54481 B5 1.54493 B6 1.11491 B7 1.11503 B8 1.55201 B9 1.54324 B10 1.11373 B11 1.1135 B12 1.11004 B13 1.54318 B14 1.11376 B15 1.11007 B16 1.11348 B17 1.11623 B18 1.11526 B19 1.11521 B20 1.11412 B21 1.11454 B22 1.52833 B23 1.1131 B24 1.11309 B25 1.1135 B26 1.11669 B27 1.40755 B28 0.94221 A1 107.77263 A2 102.79277 A3 102.40676 A4 106.71704 A5 112.31266 A6 111.12769 A7 102.59897 A8 115.7486 A9 110.36775 A10 110.86287 A11 115.4141 A12 115.83269 A13 110.35127 A14 115.42227 A15 110.87614 A16 113.32349 A17 112.43007 A18 111.79594 A19 113.0797 A20 111.30992 A21 113.18144 A22 111.33633 A23 111.32507 A24 110.49208 A25 111.79347 A26 112.35439 A27 107.40242 D1 -70.818 D2 -1.08336 D3 73.89822 D4 47.88267 D5 167.21831 D6 -37.24999 D7 -61.69344 D8 169.42119 D9 -71.45014 D10 49.18659 D11 173.4415 D12 -169.72501 D13 -49.54345 D14 71.16865 D15 -160.70534 D16 119.60678 D17 -120.31167 D18 50.84891 D19 169.81409 D20 -163.17992 D21 57.80998 D22 178.20255 D23 -62.02531 D24 -168.93817 D25 -49.36748 D26 -169.2692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5509 estimate D2E/DX2 ! ! R2 R(1,6) 1.5423 estimate D2E/DX2 ! ! R3 R(1,27) 1.1167 estimate D2E/DX2 ! ! R4 R(1,28) 1.4076 estimate D2E/DX2 ! ! R5 R(2,3) 1.5485 estimate D2E/DX2 ! ! R6 R(2,9) 1.552 estimate D2E/DX2 ! ! R7 R(2,23) 1.5283 estimate D2E/DX2 ! ! R8 R(3,4) 1.541 estimate D2E/DX2 ! ! R9 R(3,21) 1.1141 estimate D2E/DX2 ! ! R10 R(3,22) 1.1145 estimate D2E/DX2 ! ! R11 R(4,5) 1.5448 estimate D2E/DX2 ! ! R12 R(4,19) 1.1153 estimate D2E/DX2 ! ! R13 R(4,20) 1.1152 estimate D2E/DX2 ! ! R14 R(5,6) 1.5449 estimate D2E/DX2 ! ! R15 R(5,9) 1.5475 estimate D2E/DX2 ! ! R16 R(5,18) 1.1162 estimate D2E/DX2 ! ! R17 R(6,7) 1.1149 estimate D2E/DX2 ! ! R18 R(6,8) 1.115 estimate D2E/DX2 ! ! R19 R(9,10) 1.5432 estimate D2E/DX2 ! ! R20 R(9,14) 1.5432 estimate D2E/DX2 ! ! R21 R(10,11) 1.1137 estimate D2E/DX2 ! ! R22 R(10,12) 1.1135 estimate D2E/DX2 ! ! R23 R(10,13) 1.11 estimate D2E/DX2 ! ! R24 R(14,15) 1.1138 estimate D2E/DX2 ! ! R25 R(14,16) 1.1101 estimate D2E/DX2 ! ! R26 R(14,17) 1.1135 estimate D2E/DX2 ! ! R27 R(23,24) 1.1131 estimate D2E/DX2 ! ! R28 R(23,25) 1.1131 estimate D2E/DX2 ! ! R29 R(23,26) 1.1135 estimate D2E/DX2 ! ! R30 R(28,29) 0.9422 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.0243 estimate D2E/DX2 ! ! A2 A(2,1,27) 111.7935 estimate D2E/DX2 ! ! A3 A(2,1,28) 112.3544 estimate D2E/DX2 ! ! A4 A(6,1,27) 111.7881 estimate D2E/DX2 ! ! A5 A(6,1,28) 111.6012 estimate D2E/DX2 ! ! A6 A(27,1,28) 106.4146 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.7726 estimate D2E/DX2 ! ! A8 A(1,2,9) 102.599 estimate D2E/DX2 ! ! A9 A(1,2,23) 113.1814 estimate D2E/DX2 ! ! A10 A(3,2,9) 102.8597 estimate D2E/DX2 ! ! A11 A(3,2,23) 113.1837 estimate D2E/DX2 ! ! A12 A(9,2,23) 116.14 estimate D2E/DX2 ! ! A13 A(2,3,4) 102.7928 estimate D2E/DX2 ! ! A14 A(2,3,21) 113.0797 estimate D2E/DX2 ! ! A15 A(2,3,22) 111.3099 estimate D2E/DX2 ! ! A16 A(4,3,21) 112.5923 estimate D2E/DX2 ! ! A17 A(4,3,22) 111.4122 estimate D2E/DX2 ! ! A18 A(21,3,22) 105.8187 estimate D2E/DX2 ! ! A19 A(3,4,5) 102.4068 estimate D2E/DX2 ! ! A20 A(3,4,19) 112.4301 estimate D2E/DX2 ! ! A21 A(3,4,20) 111.7959 estimate D2E/DX2 ! ! A22 A(5,4,19) 112.2585 estimate D2E/DX2 ! ! A23 A(5,4,20) 111.2859 estimate D2E/DX2 ! ! A24 A(19,4,20) 106.7693 estimate D2E/DX2 ! ! A25 A(4,5,6) 106.717 estimate D2E/DX2 ! ! A26 A(4,5,9) 103.7545 estimate D2E/DX2 ! ! A27 A(4,5,18) 113.3235 estimate D2E/DX2 ! ! A28 A(6,5,9) 103.9342 estimate D2E/DX2 ! ! A29 A(6,5,18) 113.2993 estimate D2E/DX2 ! ! A30 A(9,5,18) 114.828 estimate D2E/DX2 ! ! A31 A(1,6,5) 102.1036 estimate D2E/DX2 ! ! A32 A(1,6,7) 113.2824 estimate D2E/DX2 ! ! A33 A(1,6,8) 111.5035 estimate D2E/DX2 ! ! A34 A(5,6,7) 112.3127 estimate D2E/DX2 ! ! A35 A(5,6,8) 111.1277 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.6143 estimate D2E/DX2 ! ! A37 A(2,9,5) 91.2774 estimate D2E/DX2 ! ! A38 A(2,9,10) 115.7486 estimate D2E/DX2 ! ! A39 A(2,9,14) 115.8327 estimate D2E/DX2 ! ! A40 A(5,9,10) 114.0562 estimate D2E/DX2 ! ! A41 A(5,9,14) 113.9632 estimate D2E/DX2 ! ! A42 A(10,9,14) 105.9105 estimate D2E/DX2 ! ! A43 A(9,10,11) 110.3678 estimate D2E/DX2 ! ! A44 A(9,10,12) 110.8629 estimate D2E/DX2 ! ! A45 A(9,10,13) 115.4141 estimate D2E/DX2 ! ! A46 A(11,10,12) 107.606 estimate D2E/DX2 ! ! A47 A(11,10,13) 106.082 estimate D2E/DX2 ! ! A48 A(12,10,13) 106.097 estimate D2E/DX2 ! ! A49 A(9,14,15) 110.3513 estimate D2E/DX2 ! ! A50 A(9,14,16) 115.4223 estimate D2E/DX2 ! ! A51 A(9,14,17) 110.8761 estimate D2E/DX2 ! ! A52 A(15,14,16) 106.0468 estimate D2E/DX2 ! ! A53 A(15,14,17) 107.5898 estimate D2E/DX2 ! ! A54 A(16,14,17) 106.1417 estimate D2E/DX2 ! ! A55 A(2,23,24) 111.3363 estimate D2E/DX2 ! ! A56 A(2,23,25) 111.3251 estimate D2E/DX2 ! ! A57 A(2,23,26) 110.4921 estimate D2E/DX2 ! ! A58 A(24,23,25) 107.8585 estimate D2E/DX2 ! ! A59 A(24,23,26) 107.8612 estimate D2E/DX2 ! ! A60 A(25,23,26) 107.8168 estimate D2E/DX2 ! ! A61 A(1,28,29) 107.4024 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 70.8772 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -37.25 estimate D2E/DX2 ! ! D3 D(6,1,2,23) -163.1799 estimate D2E/DX2 ! ! D4 D(27,1,2,3) -168.9382 estimate D2E/DX2 ! ! D5 D(27,1,2,9) 82.9347 estimate D2E/DX2 ! ! D6 D(27,1,2,23) -42.9953 estimate D2E/DX2 ! ! D7 D(28,1,2,3) -49.3675 estimate D2E/DX2 ! ! D8 D(28,1,2,9) -157.4947 estimate D2E/DX2 ! ! D9 D(28,1,2,23) 76.5754 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 1.2032 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -119.7938 estimate D2E/DX2 ! ! D12 D(2,1,6,8) 119.935 estimate D2E/DX2 ! ! D13 D(27,1,6,5) -118.9852 estimate D2E/DX2 ! ! D14 D(27,1,6,7) 120.0178 estimate D2E/DX2 ! ! D15 D(27,1,6,8) -0.2534 estimate D2E/DX2 ! ! D16 D(28,1,6,5) 121.9639 estimate D2E/DX2 ! ! D17 D(28,1,6,7) 0.9669 estimate D2E/DX2 ! ! D18 D(28,1,6,8) -119.3044 estimate D2E/DX2 ! ! D19 D(2,1,28,29) -169.2692 estimate D2E/DX2 ! ! D20 D(6,1,28,29) 75.5856 estimate D2E/DX2 ! ! D21 D(27,1,28,29) -46.6104 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -70.818 estimate D2E/DX2 ! ! D23 D(1,2,3,21) 50.8489 estimate D2E/DX2 ! ! D24 D(1,2,3,22) 169.8141 estimate D2E/DX2 ! ! D25 D(9,2,3,4) 37.1283 estimate D2E/DX2 ! ! D26 D(9,2,3,21) 158.7952 estimate D2E/DX2 ! ! D27 D(9,2,3,22) -82.2396 estimate D2E/DX2 ! ! D28 D(23,2,3,4) 163.2404 estimate D2E/DX2 ! ! D29 D(23,2,3,21) -75.0927 estimate D2E/DX2 ! ! D30 D(23,2,3,22) 43.8725 estimate D2E/DX2 ! ! D31 D(1,2,9,5) 55.9156 estimate D2E/DX2 ! ! D32 D(1,2,9,10) -61.6934 estimate D2E/DX2 ! ! D33 D(1,2,9,14) 173.4415 estimate D2E/DX2 ! ! D34 D(3,2,9,5) -55.9137 estimate D2E/DX2 ! ! D35 D(3,2,9,10) -173.5228 estimate D2E/DX2 ! ! D36 D(3,2,9,14) 61.6122 estimate D2E/DX2 ! ! D37 D(23,2,9,5) 179.9023 estimate D2E/DX2 ! ! D38 D(23,2,9,10) 62.2933 estimate D2E/DX2 ! ! D39 D(23,2,9,14) -62.5717 estimate D2E/DX2 ! ! D40 D(1,2,23,24) 57.81 estimate D2E/DX2 ! ! D41 D(1,2,23,25) 178.2025 estimate D2E/DX2 ! ! D42 D(1,2,23,26) -62.0253 estimate D2E/DX2 ! ! D43 D(3,2,23,24) -179.1921 estimate D2E/DX2 ! ! D44 D(3,2,23,25) -58.7996 estimate D2E/DX2 ! ! D45 D(3,2,23,26) 60.9726 estimate D2E/DX2 ! ! D46 D(9,2,23,24) -60.5149 estimate D2E/DX2 ! ! D47 D(9,2,23,25) 59.8777 estimate D2E/DX2 ! ! D48 D(9,2,23,26) 179.6498 estimate D2E/DX2 ! ! D49 D(2,3,4,5) -1.0834 estimate D2E/DX2 ! ! D50 D(2,3,4,19) 119.6068 estimate D2E/DX2 ! ! D51 D(2,3,4,20) -120.3117 estimate D2E/DX2 ! ! D52 D(21,3,4,5) -123.0809 estimate D2E/DX2 ! ! D53 D(21,3,4,19) -2.3907 estimate D2E/DX2 ! ! D54 D(21,3,4,20) 117.6908 estimate D2E/DX2 ! ! D55 D(22,3,4,5) 118.2133 estimate D2E/DX2 ! ! D56 D(22,3,4,19) -121.0965 estimate D2E/DX2 ! ! D57 D(22,3,4,20) -1.015 estimate D2E/DX2 ! ! D58 D(3,4,5,6) 73.8982 estimate D2E/DX2 ! ! D59 D(3,4,5,9) -35.5147 estimate D2E/DX2 ! ! D60 D(3,4,5,18) -160.7053 estimate D2E/DX2 ! ! D61 D(19,4,5,6) -46.9104 estimate D2E/DX2 ! ! D62 D(19,4,5,9) -156.3234 estimate D2E/DX2 ! ! D63 D(19,4,5,18) 78.486 estimate D2E/DX2 ! ! D64 D(20,4,5,6) -166.5163 estimate D2E/DX2 ! ! D65 D(20,4,5,9) 84.0708 estimate D2E/DX2 ! ! D66 D(20,4,5,18) -41.1198 estimate D2E/DX2 ! ! D67 D(4,5,6,1) -73.7839 estimate D2E/DX2 ! ! D68 D(4,5,6,7) 47.8827 estimate D2E/DX2 ! ! D69 D(4,5,6,8) 167.2183 estimate D2E/DX2 ! ! D70 D(9,5,6,1) 35.5029 estimate D2E/DX2 ! ! D71 D(9,5,6,7) 157.1695 estimate D2E/DX2 ! ! D72 D(9,5,6,8) -83.4949 estimate D2E/DX2 ! ! D73 D(18,5,6,1) 160.805 estimate D2E/DX2 ! ! D74 D(18,5,6,7) -77.5285 estimate D2E/DX2 ! ! D75 D(18,5,6,8) 41.8072 estimate D2E/DX2 ! ! D76 D(4,5,9,2) 55.6144 estimate D2E/DX2 ! ! D77 D(4,5,9,10) 174.6803 estimate D2E/DX2 ! ! D78 D(4,5,9,14) -63.521 estimate D2E/DX2 ! ! D79 D(6,5,9,2) -55.8455 estimate D2E/DX2 ! ! D80 D(6,5,9,10) 63.2205 estimate D2E/DX2 ! ! D81 D(6,5,9,14) -174.9808 estimate D2E/DX2 ! ! D82 D(18,5,9,2) 179.8343 estimate D2E/DX2 ! ! D83 D(18,5,9,10) -61.0997 estimate D2E/DX2 ! ! D84 D(18,5,9,14) 60.699 estimate D2E/DX2 ! ! D85 D(2,9,10,11) 169.4212 estimate D2E/DX2 ! ! D86 D(2,9,10,12) -71.4501 estimate D2E/DX2 ! ! D87 D(2,9,10,13) 49.1866 estimate D2E/DX2 ! ! D88 D(5,9,10,11) 65.3923 estimate D2E/DX2 ! ! D89 D(5,9,10,12) -175.479 estimate D2E/DX2 ! ! D90 D(5,9,10,13) -54.8423 estimate D2E/DX2 ! ! D91 D(14,9,10,11) -60.7469 estimate D2E/DX2 ! ! D92 D(14,9,10,12) 58.3818 estimate D2E/DX2 ! ! D93 D(14,9,10,13) 179.0185 estimate D2E/DX2 ! ! D94 D(2,9,14,15) -169.725 estimate D2E/DX2 ! ! D95 D(2,9,14,16) -49.5435 estimate D2E/DX2 ! ! D96 D(2,9,14,17) 71.1686 estimate D2E/DX2 ! ! D97 D(5,9,14,15) -65.704 estimate D2E/DX2 ! ! D98 D(5,9,14,16) 54.4775 estimate D2E/DX2 ! ! D99 D(5,9,14,17) 175.1896 estimate D2E/DX2 ! ! D100 D(10,9,14,15) 60.4918 estimate D2E/DX2 ! ! D101 D(10,9,14,16) -179.3266 estimate D2E/DX2 ! ! D102 D(10,9,14,17) -58.6145 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.550902 3 6 0 1.474611 0.000000 2.023570 4 6 0 1.950257 -1.419310 1.657531 5 6 0 0.677164 -2.049844 1.050827 6 6 0 0.492243 -1.419685 -0.347573 7 1 0 1.435037 -1.425839 -0.942662 8 1 0 -0.264938 -1.980205 -0.944057 9 6 0 -0.471245 -1.439465 1.889435 10 6 0 -1.882594 -1.817147 1.392416 11 1 0 -2.055438 -2.910987 1.510857 12 1 0 -2.665284 -1.286847 1.980693 13 1 0 -2.089779 -1.586741 0.326497 14 6 0 -0.431003 -1.826445 3.382764 15 1 0 -0.606078 -2.919603 3.504469 16 1 0 0.523436 -1.608420 3.905988 17 1 0 -1.225195 -1.292993 3.952438 18 1 0 0.702280 -3.165641 1.032466 19 1 0 2.801646 -1.410236 0.937211 20 1 0 2.294067 -1.985117 2.554949 21 1 0 2.088040 0.794827 1.540650 22 1 0 1.548372 0.183623 3.120406 23 6 0 -0.824669 1.137441 2.152520 24 1 0 -1.881200 1.099843 1.804198 25 1 0 -0.829952 1.089321 3.264556 26 1 0 -0.402279 2.124189 1.856198 27 1 0 -1.017610 0.198943 -0.414583 28 8 0 0.847720 0.987917 -0.535340 29 1 0 0.671607 1.039747 -1.459490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550902 0.000000 3 C 2.503860 1.548514 0.000000 4 C 2.926662 2.414397 1.540995 0.000000 5 C 2.400968 2.215962 2.404997 1.544806 0.000000 6 C 1.542276 2.421160 2.933065 2.479162 1.544933 7 H 2.231806 3.210951 3.291370 2.650755 2.222105 8 H 2.209671 3.196283 3.969138 3.462651 2.207254 9 C 2.421589 1.552010 2.424130 2.432665 1.547472 10 C 2.963951 2.621317 3.869265 3.862552 2.592912 11 H 3.870576 3.563744 4.604125 4.276938 2.901777 12 H 3.561300 2.990725 4.335498 4.628736 3.552291 13 H 2.644149 2.895529 4.254725 4.256944 2.897429 14 C 3.868431 2.622477 2.968952 2.968600 2.591500 15 H 4.601382 3.564805 3.878970 3.492406 2.902335 16 H 4.256494 2.899557 2.652404 2.669669 2.893169 17 H 4.335285 2.990035 3.561083 3.919955 3.551216 18 H 3.403009 3.283787 3.405887 2.235581 1.116231 19 H 3.273584 3.196029 2.220352 1.115261 2.221582 20 H 3.966257 3.195551 2.212365 1.115214 2.209287 21 H 2.713902 2.234226 1.114117 2.221497 3.212888 22 H 3.488282 2.212356 1.114543 2.207014 3.167102 23 C 2.570446 1.528331 2.568480 3.805549 3.691614 24 H 2.829081 2.193792 3.538255 4.587777 4.127144 25 H 3.540165 2.193639 2.835080 4.074963 4.126300 26 H 2.849470 2.183395 2.839526 4.257966 4.385929 27 H 1.116686 2.222215 3.492183 3.964926 3.174387 28 O 1.407551 2.459068 2.813715 3.437879 3.431182 29 H 1.913698 3.254932 3.722579 4.171058 3.980866 6 7 8 9 10 6 C 0.000000 7 H 1.114912 0.000000 8 H 1.115033 1.788082 0.000000 9 C 2.435755 3.413923 2.891996 0.000000 10 C 2.970755 4.075829 2.846490 1.543236 0.000000 11 H 3.488326 4.517613 3.177868 2.195077 1.113727 12 H 3.925359 5.037653 3.846631 2.201233 1.113504 13 H 2.673783 3.749798 2.258134 2.254798 1.110043 14 C 3.864356 4.727780 4.332736 1.543180 2.463471 15 H 4.277182 5.116097 4.559411 2.194840 2.702901 16 H 4.257860 4.936978 4.927747 2.254867 3.485770 17 H 4.632033 5.572834 5.036865 2.201335 2.694554 18 H 2.235394 2.732210 2.499483 2.256378 2.937614 19 H 2.642745 2.324174 3.642522 3.408724 4.723864 20 H 3.462790 3.644723 4.334925 2.896135 4.338686 21 H 3.319039 3.394792 4.405801 3.415209 4.755031 22 H 3.963948 4.371697 4.948748 2.868546 4.331346 23 C 3.810986 4.610513 4.429651 2.614300 3.229018 24 H 4.075705 4.992167 4.433047 2.905739 2.945912 25 H 4.592471 5.399712 5.239624 2.900756 3.613935 26 H 4.268000 4.879759 4.970548 3.564476 4.235630 27 H 2.214521 2.989024 2.365491 2.879478 2.842193 28 O 2.440936 2.517354 3.196061 3.675784 4.363398 29 H 2.705057 2.632309 3.203576 4.320636 4.776940 11 12 13 14 15 11 H 0.000000 12 H 1.797355 0.000000 13 H 1.776940 1.776937 0.000000 14 C 2.705375 2.692393 3.485651 0.000000 15 H 2.464794 3.037781 3.751986 1.113758 0.000000 16 H 3.752855 3.738730 4.431943 1.110069 1.776575 17 H 3.044425 2.441653 3.739149 1.113481 1.797176 18 H 2.810465 3.971081 3.284344 2.932862 2.807692 19 H 5.115915 5.566992 4.932562 4.074798 4.525658 20 H 4.567883 5.041082 4.933843 2.852448 3.191503 21 H 5.558988 5.207792 4.959860 4.075540 4.991176 22 H 5.015446 4.606096 4.916936 2.833219 3.797257 23 C 4.279754 3.048699 3.515115 3.233125 4.281957 24 H 4.025315 2.518378 3.073245 3.627409 4.546735 25 H 4.536490 3.265413 4.169012 2.945306 4.022331 26 H 5.310855 4.095346 4.354152 4.235414 5.310194 27 H 3.802114 3.264927 2.210749 4.343518 5.025302 28 O 5.274154 4.883254 4.000066 4.990722 5.805368 29 H 5.645177 5.327545 4.208734 5.733954 6.476867 16 17 18 19 20 16 H 0.000000 17 H 1.777460 0.000000 18 H 3.273232 3.968401 0.000000 19 H 3.747419 5.031976 2.738221 0.000000 20 H 2.258836 3.849314 2.499075 1.790308 0.000000 21 H 3.717311 4.599265 4.226569 2.394927 2.966368 22 H 2.208857 3.250438 4.036450 2.979501 2.362040 23 C 3.525875 3.050760 4.701341 4.595410 4.431572 24 H 4.187420 3.281911 5.046215 5.383419 5.245327 25 H 3.085597 2.510940 5.043279 4.985261 4.440181 26 H 4.357861 4.092498 5.466341 4.858172 4.964366 27 H 4.930388 4.619506 4.046283 4.359303 4.955345 28 O 5.154757 5.444233 4.441983 3.425985 4.525565 29 H 5.985239 6.191001 4.888361 4.035301 5.281846 21 22 23 24 25 21 H 0.000000 22 H 1.777763 0.000000 23 C 2.995937 2.734574 0.000000 24 H 3.989656 3.786004 1.113104 0.000000 25 H 3.401949 2.549018 1.113089 1.799410 0.000000 26 H 2.840504 3.028045 1.113504 1.799776 1.799257 27 H 3.717940 4.368140 2.740078 2.545662 3.789994 28 O 2.425987 3.808186 3.169201 3.596244 4.155006 29 H 3.326726 4.741003 3.910882 4.143922 4.957191 26 27 28 29 26 H 0.000000 27 H 3.040009 0.000000 28 O 2.927980 2.028921 0.000000 29 H 3.650073 2.156904 0.942207 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 -1.279882 0.353382 0.658456 2 6 0 -0.157746 0.637399 -0.373746 3 6 0 -0.404084 -0.272674 -1.602152 4 6 0 -0.059191 -1.674444 -1.062935 5 6 0 0.364949 -1.375264 0.392064 6 6 0 -0.928039 -1.056492 1.175252 7 1 0 -1.731292 -1.807062 0.989622 8 1 0 -0.741779 -1.054141 2.274616 9 6 0 1.086068 -0.009765 0.291716 10 6 0 1.502299 0.583458 1.654220 11 1 0 2.273121 -0.058942 2.137482 12 1 0 1.941491 1.598768 1.527150 13 1 0 0.683939 0.692776 2.396198 14 6 0 2.368481 -0.039761 -0.566144 15 1 0 3.142171 -0.679569 -0.083955 16 1 0 2.243442 -0.433360 -1.596531 17 1 0 2.797027 0.982166 -0.675015 18 1 0 0.970178 -2.192186 0.852832 19 1 0 -0.925164 -2.375299 -1.114909 20 1 0 0.771675 -2.146406 -1.637927 21 1 0 -1.445967 -0.208264 -1.991494 22 1 0 0.256654 0.009429 -2.454238 23 6 0 -0.034158 2.116972 -0.736219 24 1 0 0.156526 2.740409 0.165981 25 1 0 0.799656 2.289836 -1.453045 26 1 0 -0.972920 2.481684 -1.211193 27 1 0 -1.285914 1.107252 1.482248 28 8 0 -2.561938 0.387693 0.078496 29 1 0 -3.189526 0.374484 0.781143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4902928 1.1021407 1.0455197 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 714.7046572993 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 582 RedAO= T EigKep= 7.96D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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(RM062X) = -467.073233862 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0074 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.61508 -10.58496 -10.54745 -10.54224 -10.53546 Alpha occ. eigenvalues -- -10.53086 -10.52945 -10.52826 -10.52703 -10.52446 Alpha occ. eigenvalues -- -10.52367 -1.15153 -0.98164 -0.85377 -0.84382 Alpha occ. eigenvalues -- -0.83077 -0.76170 -0.74608 -0.71527 -0.68249 Alpha occ. eigenvalues -- -0.62086 -0.59246 -0.57475 -0.54578 -0.53721 Alpha occ. eigenvalues -- -0.51261 -0.50204 -0.47738 -0.46868 -0.45889 Alpha occ. eigenvalues -- -0.44762 -0.44368 -0.43477 -0.43099 -0.41876 Alpha occ. eigenvalues -- -0.40189 -0.38480 -0.38118 -0.37445 -0.36685 Alpha occ. eigenvalues -- -0.34090 -0.33720 -0.32884 Alpha virt. eigenvalues -- 0.05278 0.07247 0.08730 0.09081 0.09435 Alpha virt. eigenvalues -- 0.11000 0.12307 0.12963 0.13123 0.13771 Alpha virt. eigenvalues -- 0.14138 0.15318 0.16143 0.16891 0.17712 Alpha virt. eigenvalues -- 0.18540 0.18742 0.19757 0.21167 0.21338 Alpha virt. eigenvalues -- 0.21520 0.22098 0.23346 0.24677 0.24746 Alpha virt. eigenvalues -- 0.25458 0.25826 0.27962 0.29506 0.29778 Alpha virt. eigenvalues -- 0.30515 0.31913 0.32765 0.34693 0.35470 Alpha virt. eigenvalues -- 0.36664 0.38328 0.38892 0.39644 0.41215 Alpha virt. eigenvalues -- 0.41709 0.42255 0.42637 0.44814 0.44946 Alpha virt. eigenvalues -- 0.45543 0.46542 0.46794 0.47080 0.47369 Alpha virt. eigenvalues -- 0.48311 0.48628 0.49381 0.49601 0.50326 Alpha virt. eigenvalues -- 0.50509 0.50966 0.51412 0.51915 0.52149 Alpha virt. eigenvalues -- 0.52492 0.53321 0.53774 0.54075 0.54310 Alpha virt. eigenvalues -- 0.55127 0.55752 0.56244 0.56781 0.57786 Alpha virt. eigenvalues -- 0.57909 0.58682 0.61197 0.62247 0.62337 Alpha virt. eigenvalues -- 0.64379 0.66890 0.67402 0.69377 0.71355 Alpha virt. eigenvalues -- 0.73078 0.73893 0.76502 0.77162 0.78558 Alpha virt. eigenvalues -- 0.79520 0.82348 0.83639 0.84426 0.85096 Alpha virt. eigenvalues -- 0.86376 0.86964 0.88390 0.89942 0.92356 Alpha virt. eigenvalues -- 0.92619 0.93926 0.95387 0.96506 0.96702 Alpha virt. eigenvalues -- 0.97948 0.98457 0.99544 1.00910 1.03089 Alpha virt. eigenvalues -- 1.03182 1.03691 1.03963 1.05154 1.05433 Alpha virt. eigenvalues -- 1.06666 1.07072 1.07934 1.08668 1.09274 Alpha virt. eigenvalues -- 1.10837 1.11562 1.11704 1.13007 1.14056 Alpha virt. eigenvalues -- 1.14258 1.14817 1.15631 1.16005 1.16563 Alpha virt. eigenvalues -- 1.17239 1.17346 1.18775 1.19675 1.21064 Alpha virt. eigenvalues -- 1.21963 1.24697 1.25096 1.25120 1.26285 Alpha virt. eigenvalues -- 1.27381 1.27864 1.28466 1.28812 1.29230 Alpha virt. eigenvalues -- 1.29465 1.30199 1.30992 1.32384 1.32718 Alpha virt. eigenvalues -- 1.33464 1.34403 1.36362 1.36512 1.37528 Alpha virt. eigenvalues -- 1.38595 1.39790 1.40965 1.42323 1.42543 Alpha virt. eigenvalues -- 1.42978 1.43457 1.45043 1.46378 1.46843 Alpha virt. eigenvalues -- 1.48032 1.49134 1.49581 1.50398 1.51622 Alpha virt. eigenvalues -- 1.52876 1.53546 1.54206 1.55281 1.56696 Alpha virt. eigenvalues -- 1.57098 1.57812 1.58682 1.60246 1.60676 Alpha virt. eigenvalues -- 1.62008 1.63732 1.65455 1.65630 1.66514 Alpha virt. eigenvalues -- 1.69122 1.71277 1.73089 1.73799 1.74679 Alpha virt. eigenvalues -- 1.77136 1.78350 1.80846 1.84600 1.86243 Alpha virt. eigenvalues -- 1.86530 1.88406 1.90852 1.95330 1.95864 Alpha virt. eigenvalues -- 2.03471 2.06699 2.09870 2.16388 2.18903 Alpha virt. eigenvalues -- 2.20262 2.27169 2.29095 2.31763 2.32770 Alpha virt. eigenvalues -- 2.34344 2.37904 2.39055 2.42677 2.43991 Alpha virt. eigenvalues -- 2.44591 2.45861 2.47372 2.50744 2.51991 Alpha virt. eigenvalues -- 2.52997 2.53216 2.54310 2.55405 2.56406 Alpha virt. eigenvalues -- 2.57616 2.58577 2.59566 2.61674 2.61966 Alpha virt. eigenvalues -- 2.62832 2.63733 2.64393 2.65925 2.66701 Alpha virt. eigenvalues -- 2.68867 2.69503 2.71257 2.71750 2.73375 Alpha virt. eigenvalues -- 2.73844 2.74798 2.76631 2.77638 2.79203 Alpha virt. eigenvalues -- 2.79552 2.80996 2.81551 2.82279 2.82693 Alpha virt. eigenvalues -- 2.83690 2.84775 2.85387 2.85931 2.86945 Alpha virt. eigenvalues -- 2.87314 2.88415 2.90363 2.90437 2.93146 Alpha virt. eigenvalues -- 2.93505 2.95179 2.95544 2.97297 2.98007 Alpha virt. eigenvalues -- 2.99228 2.99455 3.00685 3.01256 3.02224 Alpha virt. eigenvalues -- 3.03175 3.03590 3.05137 3.05605 3.06491 Alpha virt. eigenvalues -- 3.06794 3.07416 3.08922 3.09110 3.09830 Alpha virt. eigenvalues -- 3.10878 3.11781 3.11967 3.12460 3.12910 Alpha virt. eigenvalues -- 3.13842 3.14414 3.15685 3.17145 3.17294 Alpha virt. eigenvalues -- 3.18298 3.19398 3.19974 3.21292 3.22273 Alpha virt. eigenvalues -- 3.22651 3.23529 3.24172 3.24392 3.25559 Alpha virt. eigenvalues -- 3.27654 3.28304 3.29398 3.30589 3.31123 Alpha virt. eigenvalues -- 3.32462 3.33493 3.34293 3.34822 3.36993 Alpha virt. eigenvalues -- 3.37472 3.38731 3.39653 3.40581 3.41242 Alpha virt. eigenvalues -- 3.41646 3.42757 3.43552 3.43818 3.44975 Alpha virt. eigenvalues -- 3.45970 3.46591 3.46706 3.47984 3.49152 Alpha virt. eigenvalues -- 3.49513 3.50058 3.50468 3.51188 3.52075 Alpha virt. eigenvalues -- 3.53072 3.53784 3.53967 3.55867 3.56287 Alpha virt. eigenvalues -- 3.57165 3.58494 3.59516 3.60109 3.60648 Alpha virt. eigenvalues -- 3.61451 3.62411 3.64359 3.65489 3.65960 Alpha virt. eigenvalues -- 3.66876 3.67864 3.68371 3.70195 3.70659 Alpha virt. eigenvalues -- 3.71093 3.72707 3.73875 3.74355 3.75033 Alpha virt. eigenvalues -- 3.75508 3.76458 3.77419 3.78049 3.79073 Alpha virt. eigenvalues -- 3.79597 3.80550 3.81647 3.82202 3.83886 Alpha virt. eigenvalues -- 3.85830 3.86397 3.88028 3.89308 3.90523 Alpha virt. eigenvalues -- 3.91090 3.91702 3.93021 3.93111 3.94928 Alpha virt. eigenvalues -- 3.96135 3.97214 3.97459 3.98638 4.00132 Alpha virt. eigenvalues -- 4.00372 4.00847 4.03688 4.04032 4.04587 Alpha virt. eigenvalues -- 4.05865 4.06392 4.07180 4.07490 4.08246 Alpha virt. eigenvalues -- 4.09005 4.09303 4.10234 4.11697 4.11972 Alpha virt. eigenvalues -- 4.12671 4.13571 4.14323 4.14459 4.15854 Alpha virt. eigenvalues -- 4.16664 4.17636 4.18595 4.18929 4.19976 Alpha virt. eigenvalues -- 4.20758 4.22143 4.22866 4.23641 4.24263 Alpha virt. eigenvalues -- 4.25129 4.26126 4.26452 4.27706 4.28811 Alpha virt. eigenvalues -- 4.30909 4.31527 4.31811 4.32575 4.35754 Alpha virt. eigenvalues -- 4.36125 4.37567 4.38826 4.41076 4.41682 Alpha virt. eigenvalues -- 4.42914 4.44224 4.46174 4.46653 4.47780 Alpha virt. eigenvalues -- 4.48534 4.52845 4.53754 4.55811 4.56817 Alpha virt. eigenvalues -- 4.57708 4.57897 4.61928 4.62675 4.63152 Alpha virt. eigenvalues -- 4.64511 4.65781 4.66409 4.68199 4.69304 Alpha virt. eigenvalues -- 4.70742 4.71027 4.71542 4.75519 4.75806 Alpha virt. eigenvalues -- 4.77151 4.78265 4.79652 4.80377 4.81359 Alpha virt. eigenvalues -- 4.82722 4.84791 4.86337 4.86572 4.87725 Alpha virt. eigenvalues -- 4.88709 4.90584 4.92488 4.92922 4.94996 Alpha virt. eigenvalues -- 4.95383 4.95961 4.96791 4.97781 5.00052 Alpha virt. eigenvalues -- 5.00626 5.01866 5.02633 5.04437 5.04779 Alpha virt. eigenvalues -- 5.08661 5.08955 5.09678 5.10594 5.11764 Alpha virt. eigenvalues -- 5.12689 5.13642 5.13957 5.16403 5.16789 Alpha virt. eigenvalues -- 5.18073 5.18567 5.20068 5.23083 5.23985 Alpha virt. eigenvalues -- 5.25788 5.27039 5.29205 5.30044 5.30779 Alpha virt. eigenvalues -- 5.31686 5.33249 5.34863 5.37096 5.40188 Alpha virt. eigenvalues -- 5.40889 5.41439 5.43931 5.46408 5.49388 Alpha virt. eigenvalues -- 5.50800 5.52070 5.59162 5.60517 5.65956 Alpha virt. eigenvalues -- 5.73458 5.79977 5.81272 5.82253 5.87229 Alpha virt. eigenvalues -- 5.88705 5.90803 5.91278 5.92350 5.93411 Alpha virt. eigenvalues -- 5.97572 6.03180 6.05690 6.09797 6.25132 Alpha virt. eigenvalues -- 6.58564 6.69806 6.74553 6.79241 6.95195 Alpha virt. eigenvalues -- 7.06710 7.30959 7.45881 10.82442 11.51765 Alpha virt. eigenvalues -- 11.89275 12.09975 12.27957 12.92637 13.27087 Alpha virt. eigenvalues -- 13.33582 13.40203 13.50688 13.60155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003018 0.230708 -0.026205 0.008110 -0.058120 0.323111 2 C 0.230708 5.527556 0.242277 -0.058514 -0.111821 -0.074314 3 C -0.026205 0.242277 5.270993 0.289803 -0.052847 -0.008631 4 C 0.008110 -0.058514 0.289803 5.134871 0.318531 -0.057156 5 C -0.058120 -0.111821 -0.052847 0.318531 5.286874 0.253119 6 C 0.323111 -0.074314 -0.008631 -0.057156 0.253119 5.320695 7 H -0.035341 -0.003477 0.001069 -0.008965 -0.033701 0.391833 8 H -0.042537 0.011238 -0.001142 0.009324 -0.033592 0.396431 9 C -0.038571 0.249683 -0.030226 -0.059996 0.319294 -0.044299 10 C -0.005403 -0.060602 0.010182 0.006887 -0.057034 -0.002720 11 H 0.000381 0.008520 -0.000441 0.000287 -0.009064 -0.000795 12 H -0.001408 -0.006194 0.000251 -0.000600 0.009863 -0.000139 13 H 0.004458 -0.008509 0.000099 -0.000101 -0.007179 0.001639 14 C 0.007662 -0.045129 -0.014335 -0.001115 -0.056741 0.006731 15 H -0.000588 0.008834 0.000528 -0.001072 -0.009395 0.000418 16 H -0.000144 -0.005315 0.000719 0.001558 -0.006654 -0.000131 17 H 0.000290 -0.007665 -0.000607 0.000083 0.009525 -0.000621 18 H 0.004197 0.021821 0.004305 -0.032532 0.377657 -0.024042 19 H 0.000277 0.004001 -0.040524 0.415734 -0.044647 -0.009211 20 H -0.001719 0.005865 -0.044161 0.419470 -0.046277 0.008603 21 H -0.008911 -0.044931 0.408885 -0.034175 0.005318 0.000326 22 H 0.010000 -0.053302 0.428624 -0.045675 0.010267 -0.002492 23 C -0.076947 0.304974 -0.086415 0.008362 0.009873 0.011512 24 H -0.009340 -0.036413 0.011007 -0.000885 0.000671 -0.000102 25 H 0.010133 -0.034614 -0.010604 0.000389 0.000485 -0.000757 26 H -0.005694 -0.036713 -0.007677 0.000084 -0.001572 0.001340 27 H 0.456276 -0.064029 0.013029 -0.001896 0.011999 -0.061501 28 O 0.340207 -0.062341 -0.000817 0.000390 0.010792 -0.087254 29 H -0.039109 0.014380 -0.000622 0.000115 -0.000211 -0.000745 7 8 9 10 11 12 1 C -0.035341 -0.042537 -0.038571 -0.005403 0.000381 -0.001408 2 C -0.003477 0.011238 0.249683 -0.060602 0.008520 -0.006194 3 C 0.001069 -0.001142 -0.030226 0.010182 -0.000441 0.000251 4 C -0.008965 0.009324 -0.059996 0.006887 0.000287 -0.000600 5 C -0.033701 -0.033592 0.319294 -0.057034 -0.009064 0.009863 6 C 0.391833 0.396431 -0.044299 -0.002720 -0.000795 -0.000139 7 H 0.541993 -0.024165 0.010292 0.000070 -0.000036 0.000033 8 H -0.024165 0.571318 -0.006799 -0.002352 0.000438 0.000150 9 C 0.010292 -0.006799 5.267123 0.316842 -0.033811 -0.035646 10 C 0.000070 -0.002352 0.316842 5.118446 0.401627 0.402121 11 H -0.000036 0.000438 -0.033811 0.401627 0.545128 -0.026959 12 H 0.000033 0.000150 -0.035646 0.402121 -0.026959 0.552123 13 H 0.000294 -0.002252 -0.038650 0.408690 -0.029402 -0.032701 14 C -0.000304 -0.000078 0.312408 -0.084182 -0.008241 -0.010551 15 H 0.000000 -0.000051 -0.032646 -0.007874 0.002189 -0.000535 16 H -0.000024 -0.000005 -0.040267 0.008417 0.000041 0.000122 17 H 0.000024 0.000013 -0.035382 -0.010228 -0.000517 0.002401 18 H -0.001550 -0.006934 -0.042695 -0.003432 0.002727 -0.000318 19 H 0.003314 0.000373 0.008554 -0.000265 -0.000008 0.000024 20 H 0.000426 -0.000427 -0.002129 -0.000136 -0.000022 0.000011 21 H 0.000488 -0.000074 0.011763 -0.000178 0.000024 -0.000006 22 H 0.000155 0.000109 -0.004614 -0.000135 0.000006 -0.000010 23 C -0.000725 -0.000592 -0.071783 -0.003367 -0.000243 0.000526 24 H 0.000009 -0.000041 -0.008978 0.002186 -0.000007 -0.000380 25 H 0.000024 0.000042 -0.009357 -0.000817 -0.000092 0.000364 26 H -0.000056 -0.000060 0.010168 -0.000240 0.000034 -0.000144 27 H 0.006278 -0.011331 0.003591 -0.003227 0.000276 0.000254 28 O 0.007285 0.004987 0.003086 0.000096 -0.000003 0.000002 29 H 0.000583 0.000108 -0.001214 0.000053 -0.000008 0.000004 13 14 15 16 17 18 1 C 0.004458 0.007662 -0.000588 -0.000144 0.000290 0.004197 2 C -0.008509 -0.045129 0.008834 -0.005315 -0.007665 0.021821 3 C 0.000099 -0.014335 0.000528 0.000719 -0.000607 0.004305 4 C -0.000101 -0.001115 -0.001072 0.001558 0.000083 -0.032532 5 C -0.007179 -0.056741 -0.009395 -0.006654 0.009525 0.377657 6 C 0.001639 0.006731 0.000418 -0.000131 -0.000621 -0.024042 7 H 0.000294 -0.000304 0.000000 -0.000024 0.000024 -0.001550 8 H -0.002252 -0.000078 -0.000051 -0.000005 0.000013 -0.006934 9 C -0.038650 0.312408 -0.032646 -0.040267 -0.035382 -0.042695 10 C 0.408690 -0.084182 -0.007874 0.008417 -0.010228 -0.003432 11 H -0.029402 -0.008241 0.002189 0.000041 -0.000517 0.002727 12 H -0.032701 -0.010551 -0.000535 0.000122 0.002401 -0.000318 13 H 0.563569 0.008725 0.000096 -0.000373 0.000135 -0.000316 14 C 0.008725 5.115824 0.401788 0.411306 0.401360 -0.003038 15 H 0.000096 0.401788 0.543805 -0.029623 -0.027074 0.002954 16 H -0.000373 0.411306 -0.029623 0.557587 -0.032474 -0.000012 17 H 0.000135 0.401360 -0.027074 -0.032474 0.553808 -0.000343 18 H -0.000316 -0.003038 0.002954 -0.000012 -0.000343 0.585018 19 H -0.000010 0.000037 -0.000062 0.000136 0.000033 0.000052 20 H 0.000004 -0.001725 0.000387 -0.002604 0.000152 -0.006135 21 H -0.000003 -0.000035 0.000028 0.000159 -0.000038 -0.000184 22 H 0.000017 -0.002871 0.000095 -0.003173 0.000423 -0.000500 23 C -0.001296 -0.001236 -0.000114 -0.000377 0.000289 -0.000092 24 H -0.000073 -0.000839 -0.000077 0.000017 0.000311 -0.000025 25 H 0.000009 0.001854 -0.000022 0.000045 -0.000305 -0.000019 26 H -0.000068 -0.000194 0.000035 -0.000046 -0.000126 0.000052 27 H -0.001075 -0.000482 0.000013 -0.000019 -0.000006 -0.000598 28 O -0.000074 -0.000082 0.000003 -0.000008 -0.000002 -0.000311 29 H 0.000013 0.000038 -0.000002 0.000001 0.000001 0.000000 19 20 21 22 23 24 1 C 0.000277 -0.001719 -0.008911 0.010000 -0.076947 -0.009340 2 C 0.004001 0.005865 -0.044931 -0.053302 0.304974 -0.036413 3 C -0.040524 -0.044161 0.408885 0.428624 -0.086415 0.011007 4 C 0.415734 0.419470 -0.034175 -0.045675 0.008362 -0.000885 5 C -0.044647 -0.046277 0.005318 0.010267 0.009873 0.000671 6 C -0.009211 0.008603 0.000326 -0.002492 0.011512 -0.000102 7 H 0.003314 0.000426 0.000488 0.000155 -0.000725 0.000009 8 H 0.000373 -0.000427 -0.000074 0.000109 -0.000592 -0.000041 9 C 0.008554 -0.002129 0.011763 -0.004614 -0.071783 -0.008978 10 C -0.000265 -0.000136 -0.000178 -0.000135 -0.003367 0.002186 11 H -0.000008 -0.000022 0.000024 0.000006 -0.000243 -0.000007 12 H 0.000024 0.000011 -0.000006 -0.000010 0.000526 -0.000380 13 H -0.000010 0.000004 -0.000003 0.000017 -0.001296 -0.000073 14 C 0.000037 -0.001725 -0.000035 -0.002871 -0.001236 -0.000839 15 H -0.000062 0.000387 0.000028 0.000095 -0.000114 -0.000077 16 H 0.000136 -0.002604 0.000159 -0.003173 -0.000377 0.000017 17 H 0.000033 0.000152 -0.000038 0.000423 0.000289 0.000311 18 H 0.000052 -0.006135 -0.000184 -0.000500 -0.000092 -0.000025 19 H 0.559659 -0.028632 -0.009750 0.004918 -0.000363 0.000031 20 H -0.028632 0.574077 0.004516 -0.015208 -0.000455 0.000039 21 H -0.009750 0.004516 0.516711 -0.028852 -0.003503 -0.000231 22 H 0.004918 -0.015208 -0.028852 0.564035 -0.009953 0.000126 23 C -0.000363 -0.000455 -0.003503 -0.009953 5.107630 0.399394 24 H 0.000031 0.000039 -0.000231 0.000126 0.399394 0.572398 25 H 0.000000 -0.000075 -0.000265 0.002781 0.404733 -0.032554 26 H -0.000025 -0.000011 0.002130 -0.000962 0.400903 -0.027449 27 H 0.000042 0.000130 0.001330 -0.000178 -0.020172 0.004299 28 O 0.000083 0.000104 0.017076 0.000505 -0.000990 -0.000385 29 H 0.000013 -0.000005 -0.001476 0.000014 0.000358 -0.000013 25 26 27 28 29 1 C 0.010133 -0.005694 0.456276 0.340207 -0.039109 2 C -0.034614 -0.036713 -0.064029 -0.062341 0.014380 3 C -0.010604 -0.007677 0.013029 -0.000817 -0.000622 4 C 0.000389 0.000084 -0.001896 0.000390 0.000115 5 C 0.000485 -0.001572 0.011999 0.010792 -0.000211 6 C -0.000757 0.001340 -0.061501 -0.087254 -0.000745 7 H 0.000024 -0.000056 0.006278 0.007285 0.000583 8 H 0.000042 -0.000060 -0.011331 0.004987 0.000108 9 C -0.009357 0.010168 0.003591 0.003086 -0.001214 10 C -0.000817 -0.000240 -0.003227 0.000096 0.000053 11 H -0.000092 0.000034 0.000276 -0.000003 -0.000008 12 H 0.000364 -0.000144 0.000254 0.000002 0.000004 13 H 0.000009 -0.000068 -0.001075 -0.000074 0.000013 14 C 0.001854 -0.000194 -0.000482 -0.000082 0.000038 15 H -0.000022 0.000035 0.000013 0.000003 -0.000002 16 H 0.000045 -0.000046 -0.000019 -0.000008 0.000001 17 H -0.000305 -0.000126 -0.000006 -0.000002 0.000001 18 H -0.000019 0.000052 -0.000598 -0.000311 0.000000 19 H 0.000000 -0.000025 0.000042 0.000083 0.000013 20 H -0.000075 -0.000011 0.000130 0.000104 -0.000005 21 H -0.000265 0.002130 0.001330 0.017076 -0.001476 22 H 0.002781 -0.000962 -0.000178 0.000505 0.000014 23 C 0.404733 0.400903 -0.020172 -0.000990 0.000358 24 H -0.032554 -0.027449 0.004299 -0.000385 -0.000013 25 H 0.564199 -0.027790 -0.000207 -0.000164 0.000066 26 H -0.027790 0.536071 -0.000700 0.008585 -0.000610 27 H -0.000207 -0.000700 0.575559 -0.042713 -0.012185 28 O -0.000164 0.008585 -0.042713 7.853087 0.322995 29 H 0.000066 -0.000610 -0.012185 0.322995 0.470144 Mulliken charges: 1 1 C -0.048791 2 C 0.084026 3 C -0.356515 4 C -0.311316 5 C -0.095413 6 C -0.340847 7 H 0.144172 8 H 0.137901 9 C 0.024259 10 C -0.433425 11 H 0.147972 12 H 0.147346 13 H 0.134335 14 C -0.436556 15 H 0.147964 16 H 0.141140 17 H 0.146542 18 H 0.124295 19 H 0.136216 20 H 0.135940 21 H 0.163859 22 H 0.145851 23 C -0.369932 24 H 0.127306 25 H 0.132516 26 H 0.150735 27 H 0.147243 28 O -0.374138 29 H 0.247316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098451 2 C 0.084026 3 C -0.046805 4 C -0.039160 5 C 0.028882 6 C -0.058773 9 C 0.024259 10 C -0.003772 14 C -0.000910 23 C 0.040625 28 O -0.126822 Electronic spatial extent (au): = 1550.3641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1338 Y= -0.1128 Z= 1.3588 Tot= 1.3700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1686 YY= -71.8652 ZZ= -69.5497 XY= 0.2746 XZ= -4.5150 YZ= 0.7838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0260 YY= -1.6707 ZZ= 0.6448 XY= 0.2746 XZ= -4.5150 YZ= 0.7838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.4037 YYY= 0.7298 ZZZ= 1.6956 XYY= -3.5808 XXY= -0.9938 XXZ= 14.0185 XZZ= -7.9993 YZZ= 1.4327 YYZ= 1.3893 XYZ= -2.7004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -844.7418 YYYY= -658.6710 ZZZZ= -577.7792 XXXY= -10.8823 XXXZ= -45.7354 YYYX= -0.4097 YYYZ= 2.6990 ZZZX= -11.3409 ZZZY= 1.3840 XXYY= -253.7164 XXZZ= -233.3630 YYZZ= -205.8950 XXYZ= 3.2807 YYXZ= -0.5988 ZZXY= -7.4548 N-N= 7.147046572993D+02 E-N=-2.513702372302D+03 KE= 4.636367389098D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.007569078 -0.003124703 -0.007296123 2 6 -0.009576901 0.024123065 0.009082573 3 6 0.008324024 0.012540844 0.005002780 4 6 0.013430334 -0.011549956 0.004203498 5 6 0.008515125 -0.027970075 -0.005497750 6 6 -0.006903068 -0.018759092 -0.008009838 7 1 -0.012718743 0.004032297 0.010166275 8 1 0.009790503 0.007036957 0.007873825 9 6 0.001488595 -0.006047564 -0.003318184 10 6 -0.010194110 -0.000663585 -0.005897918 11 1 0.003094663 0.013470040 0.000584791 12 1 0.010467757 -0.006930191 -0.005349116 13 1 0.005653465 -0.001505095 0.012421082 14 6 0.002670884 0.000082757 0.010817373 15 1 0.000374842 0.013463669 -0.003404720 16 1 -0.009824661 -0.001111806 -0.009747911 17 1 0.008215038 -0.006929175 -0.008362689 18 1 -0.000423180 0.014895768 0.000479203 19 1 -0.013318512 -0.001201368 0.009149799 20 1 -0.004778962 0.007654157 -0.012387724 21 1 -0.012340665 -0.010815520 0.004325174 22 1 -0.004449364 -0.002191444 -0.014626798 23 6 -0.003634829 0.007203535 0.001567388 24 1 0.012251091 0.000395517 0.003790488 25 1 0.000809042 0.000168070 -0.013434212 26 1 -0.005372889 -0.012382610 0.003351747 27 1 0.009130204 -0.005985733 0.011136703 28 8 0.008564227 0.009738849 0.021327256 29 1 -0.001674832 0.002362393 -0.017946973 ------------------------------------------------------------------- Cartesian Forces: Max 0.027970075 RMS 0.009466893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018062994 RMS 0.005243465 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 0.00297 0.00391 0.00654 Eigenvalues --- 0.01592 0.01797 0.02233 0.02668 0.02865 Eigenvalues --- 0.03517 0.03559 0.04145 0.04297 0.04365 Eigenvalues --- 0.04546 0.04957 0.04959 0.05014 0.05103 Eigenvalues --- 0.05280 0.05442 0.05443 0.05482 0.05579 Eigenvalues --- 0.05662 0.05915 0.06023 0.06620 0.06658 Eigenvalues --- 0.06717 0.06800 0.07574 0.07901 0.08833 Eigenvalues --- 0.09117 0.10266 0.11009 0.11652 0.13492 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17110 0.21504 0.23412 0.24991 0.25406 Eigenvalues --- 0.25743 0.27859 0.27962 0.28173 0.28234 Eigenvalues --- 0.28239 0.29578 0.31902 0.31949 0.32049 Eigenvalues --- 0.32054 0.32073 0.32085 0.32124 0.32168 Eigenvalues --- 0.32205 0.32209 0.32232 0.32232 0.32234 Eigenvalues --- 0.32274 0.32275 0.32593 0.32595 0.44392 Eigenvalues --- 0.59483 RFO step: Lambda=-1.96947932D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03688285 RMS(Int)= 0.00059695 Iteration 2 RMS(Cart)= 0.00065117 RMS(Int)= 0.00027868 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00027868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93078 -0.00930 0.00000 -0.03252 -0.03282 2.89796 R2 2.91448 0.00659 0.00000 0.02290 0.02278 2.93726 R3 2.11023 -0.01351 0.00000 -0.03988 -0.03988 2.07035 R4 2.65989 0.01133 0.00000 0.02443 0.02443 2.68432 R5 2.92627 -0.00793 0.00000 -0.02673 -0.02685 2.89942 R6 2.93287 0.00094 0.00000 0.00234 0.00268 2.93555 R7 2.88813 -0.00748 0.00000 -0.02372 -0.02372 2.86441 R8 2.91206 0.00696 0.00000 0.02276 0.02268 2.93474 R9 2.10538 -0.01637 0.00000 -0.04796 -0.04796 2.05741 R10 2.10618 -0.01506 0.00000 -0.04418 -0.04418 2.06200 R11 2.91926 -0.00423 0.00000 -0.01413 -0.01404 2.90522 R12 2.10754 -0.01608 0.00000 -0.04725 -0.04725 2.06028 R13 2.10745 -0.01534 0.00000 -0.04508 -0.04508 2.06237 R14 2.91950 -0.00591 0.00000 -0.01805 -0.01781 2.90169 R15 2.92430 -0.00089 0.00000 -0.00361 -0.00367 2.92063 R16 2.10937 -0.01491 0.00000 -0.04395 -0.04395 2.06542 R17 2.10688 -0.01621 0.00000 -0.04761 -0.04761 2.05926 R18 2.10711 -0.01438 0.00000 -0.04226 -0.04226 2.06485 R19 2.91629 -0.00992 0.00000 -0.03283 -0.03283 2.88346 R20 2.91619 -0.01167 0.00000 -0.03863 -0.03863 2.87756 R21 2.10464 -0.01364 0.00000 -0.03991 -0.03991 2.06473 R22 2.10422 -0.01348 0.00000 -0.03940 -0.03940 2.06481 R23 2.09768 -0.01332 0.00000 -0.03852 -0.03852 2.05915 R24 2.10470 -0.01365 0.00000 -0.03995 -0.03995 2.06474 R25 2.09773 -0.01324 0.00000 -0.03831 -0.03831 2.05942 R26 2.10417 -0.01346 0.00000 -0.03936 -0.03936 2.06481 R27 2.10346 -0.01283 0.00000 -0.03747 -0.03747 2.06599 R28 2.10343 -0.01343 0.00000 -0.03923 -0.03923 2.06421 R29 2.10422 -0.01390 0.00000 -0.04065 -0.04065 2.06357 R30 1.78051 0.01806 0.00000 0.02939 0.02939 1.80991 A1 1.79811 0.00162 0.00000 0.01119 0.01125 1.80936 A2 1.95116 -0.00270 0.00000 -0.04204 -0.04218 1.90898 A3 1.96095 -0.00675 0.00000 -0.04898 -0.04890 1.91205 A4 1.95107 -0.00197 0.00000 -0.01232 -0.01304 1.93803 A5 1.94781 0.00604 0.00000 0.04909 0.04912 1.99693 A6 1.85729 0.00352 0.00000 0.04027 0.03863 1.89591 A7 1.88099 -0.00090 0.00000 -0.02082 -0.02123 1.85976 A8 1.79069 -0.00228 0.00000 -0.01699 -0.01746 1.77323 A9 1.97539 0.00029 0.00000 0.00610 0.00646 1.98185 A10 1.79524 -0.00266 0.00000 -0.01954 -0.01997 1.77527 A11 1.97543 0.00176 0.00000 0.01826 0.01836 1.99379 A12 2.02703 0.00307 0.00000 0.02561 0.02561 2.05264 A13 1.79407 0.00261 0.00000 0.01872 0.01873 1.81280 A14 1.97361 -0.00328 0.00000 -0.02985 -0.02991 1.94370 A15 1.94272 -0.00224 0.00000 -0.02503 -0.02529 1.91744 A16 1.96511 0.00114 0.00000 0.01162 0.01175 1.97685 A17 1.94451 -0.00020 0.00000 0.00755 0.00779 1.95230 A18 1.84688 0.00180 0.00000 0.01564 0.01498 1.86186 A19 1.78734 -0.00011 0.00000 0.00953 0.00956 1.79690 A20 1.96227 0.00052 0.00000 0.00203 0.00212 1.96439 A21 1.95121 0.00041 0.00000 0.00336 0.00324 1.95444 A22 1.95928 -0.00138 0.00000 -0.01986 -0.01997 1.93931 A23 1.94231 0.00035 0.00000 0.00268 0.00271 1.94501 A24 1.86348 0.00020 0.00000 0.00212 0.00210 1.86557 A25 1.86256 0.00045 0.00000 0.00359 0.00281 1.86538 A26 1.81086 -0.00242 0.00000 -0.02381 -0.02405 1.78681 A27 1.97787 0.00077 0.00000 0.01389 0.01380 1.99166 A28 1.81399 -0.00387 0.00000 -0.03690 -0.03701 1.77699 A29 1.97744 0.00179 0.00000 0.01856 0.01849 1.99594 A30 2.00413 0.00255 0.00000 0.01736 0.01772 2.02184 A31 1.78204 0.00126 0.00000 0.01798 0.01778 1.79983 A32 1.97715 -0.00294 0.00000 -0.03724 -0.03705 1.94010 A33 1.94610 0.00056 0.00000 0.00944 0.00912 1.95522 A34 1.96023 -0.00110 0.00000 -0.00870 -0.00883 1.95140 A35 1.93954 0.00095 0.00000 0.00643 0.00639 1.94594 A36 1.86077 0.00124 0.00000 0.01192 0.01199 1.87276 A37 1.59309 0.00555 0.00000 0.04629 0.04651 1.63960 A38 2.02019 -0.00272 0.00000 -0.01811 -0.01820 2.00199 A39 2.02166 -0.00352 0.00000 -0.02728 -0.02738 1.99429 A40 1.99066 -0.00236 0.00000 -0.00687 -0.00682 1.98383 A41 1.98903 -0.00249 0.00000 -0.01240 -0.01206 1.97697 A42 1.84849 0.00475 0.00000 0.01737 0.01705 1.86554 A43 1.92628 -0.00140 0.00000 -0.00897 -0.00904 1.91724 A44 1.93492 -0.00099 0.00000 -0.00633 -0.00638 1.92854 A45 2.01436 -0.00383 0.00000 -0.01928 -0.01933 1.99503 A46 1.87808 0.00060 0.00000 -0.00065 -0.00072 1.87736 A47 1.85148 0.00313 0.00000 0.01901 0.01896 1.87044 A48 1.85174 0.00302 0.00000 0.01893 0.01891 1.87065 A49 1.92599 -0.00172 0.00000 -0.01074 -0.01083 1.91516 A50 2.01450 -0.00482 0.00000 -0.02524 -0.02531 1.98919 A51 1.93515 -0.00065 0.00000 -0.00399 -0.00403 1.93113 A52 1.85087 0.00373 0.00000 0.02152 0.02141 1.87227 A53 1.87780 0.00072 0.00000 0.00088 0.00082 1.87862 A54 1.85252 0.00336 0.00000 0.02081 0.02079 1.87331 A55 1.94319 0.00000 0.00000 0.00027 0.00027 1.94346 A56 1.94299 -0.00102 0.00000 -0.00560 -0.00560 1.93739 A57 1.92845 -0.00005 0.00000 -0.00061 -0.00061 1.92784 A58 1.88249 0.00065 0.00000 0.00430 0.00430 1.88678 A59 1.88253 0.00000 0.00000 -0.00019 -0.00019 1.88235 A60 1.88176 0.00047 0.00000 0.00214 0.00214 1.88390 A61 1.87453 0.00383 0.00000 0.02132 0.02132 1.89585 D1 1.23704 0.00004 0.00000 0.00825 0.00813 1.24517 D2 -0.65013 0.00422 0.00000 0.04388 0.04357 -0.60657 D3 -2.84803 0.00184 0.00000 0.02039 0.02024 -2.82778 D4 -2.94853 -0.00268 0.00000 -0.02073 -0.02120 -2.96973 D5 1.44748 0.00150 0.00000 0.01490 0.01424 1.46172 D6 -0.75041 -0.00088 0.00000 -0.00859 -0.00909 -0.75950 D7 -0.86163 -0.00474 0.00000 -0.03237 -0.03183 -0.89346 D8 -2.74880 -0.00056 0.00000 0.00326 0.00360 -2.74520 D9 1.33649 -0.00294 0.00000 -0.02023 -0.01972 1.31677 D10 0.02100 -0.00203 0.00000 -0.02809 -0.02855 -0.00755 D11 -2.09080 -0.00001 0.00000 -0.01002 -0.01028 -2.10108 D12 2.09326 0.00005 0.00000 -0.00603 -0.00623 2.08703 D13 -2.07668 0.00119 0.00000 0.02132 0.02103 -2.05566 D14 2.09471 0.00321 0.00000 0.03938 0.03929 2.13400 D15 -0.00442 0.00327 0.00000 0.04338 0.04334 0.03892 D16 2.12867 -0.00604 0.00000 -0.05479 -0.05488 2.07379 D17 0.01688 -0.00402 0.00000 -0.03673 -0.03661 -0.01974 D18 -2.08225 -0.00396 0.00000 -0.03273 -0.03256 -2.11481 D19 -2.95430 0.00210 0.00000 0.01892 0.01887 -2.93543 D20 1.31922 0.00046 0.00000 0.00436 0.00590 1.32512 D21 -0.81351 -0.00302 0.00000 -0.03612 -0.03760 -0.85111 D22 -1.23601 0.00066 0.00000 -0.00182 -0.00181 -1.23781 D23 0.88748 0.00197 0.00000 0.00841 0.00816 0.89564 D24 2.96381 0.00047 0.00000 -0.00945 -0.00927 2.95454 D25 0.64801 -0.00327 0.00000 -0.03578 -0.03555 0.61246 D26 2.77150 -0.00195 0.00000 -0.02554 -0.02558 2.74592 D27 -1.43535 -0.00346 0.00000 -0.04341 -0.04301 -1.47836 D28 2.84908 -0.00028 0.00000 -0.00678 -0.00678 2.84230 D29 -1.31061 0.00104 0.00000 0.00345 0.00319 -1.30742 D30 0.76572 -0.00046 0.00000 -0.01441 -0.01424 0.75148 D31 0.97591 -0.00106 0.00000 -0.01402 -0.01401 0.96190 D32 -1.07675 -0.00070 0.00000 -0.02688 -0.02664 -1.10339 D33 3.02713 -0.00180 0.00000 -0.00999 -0.01026 3.01687 D34 -0.97588 0.00155 0.00000 0.02061 0.02044 -0.95544 D35 -3.02854 0.00192 0.00000 0.00776 0.00782 -3.02073 D36 1.07534 0.00082 0.00000 0.02465 0.02420 1.09953 D37 3.13989 -0.00056 0.00000 -0.00354 -0.00355 3.13634 D38 1.08722 -0.00019 0.00000 -0.01640 -0.01617 1.07105 D39 -1.09208 -0.00129 0.00000 0.00050 0.00021 -1.09188 D40 1.00897 -0.00025 0.00000 0.00783 0.00784 1.01682 D41 3.11022 -0.00011 0.00000 0.00966 0.00968 3.11990 D42 -1.08255 -0.00021 0.00000 0.00829 0.00831 -1.07424 D43 -3.12749 0.00016 0.00000 -0.00093 -0.00106 -3.12856 D44 -1.02625 0.00030 0.00000 0.00090 0.00077 -1.02548 D45 1.06417 0.00019 0.00000 -0.00047 -0.00060 1.06357 D46 -1.05618 0.00029 0.00000 0.00661 0.00673 -1.04945 D47 1.04506 0.00043 0.00000 0.00845 0.00856 1.05363 D48 3.13548 0.00032 0.00000 0.00707 0.00719 -3.14051 D49 -0.01891 0.00050 0.00000 0.01339 0.01360 -0.00531 D50 2.08753 -0.00096 0.00000 -0.00344 -0.00333 2.08421 D51 -2.09983 -0.00005 0.00000 0.00310 0.00319 -2.09664 D52 -2.14817 0.00220 0.00000 0.03138 0.03152 -2.11665 D53 -0.04173 0.00074 0.00000 0.01455 0.01459 -0.02714 D54 2.05409 0.00165 0.00000 0.02108 0.02111 2.07520 D55 2.06321 -0.00074 0.00000 -0.00163 -0.00155 2.06166 D56 -2.11353 -0.00219 0.00000 -0.01846 -0.01848 -2.13201 D57 -0.01771 -0.00128 0.00000 -0.01192 -0.01196 -0.02967 D58 1.28977 -0.00330 0.00000 -0.03814 -0.03811 1.25166 D59 -0.61985 0.00180 0.00000 0.01100 0.01106 -0.60879 D60 -2.80484 -0.00014 0.00000 -0.00233 -0.00231 -2.80715 D61 -0.81874 -0.00315 0.00000 -0.03642 -0.03637 -0.85511 D62 -2.72836 0.00194 0.00000 0.01272 0.01280 -2.71556 D63 1.36984 0.00000 0.00000 -0.00060 -0.00057 1.36927 D64 -2.90626 -0.00271 0.00000 -0.02747 -0.02744 -2.93369 D65 1.46731 0.00238 0.00000 0.02167 0.02173 1.48905 D66 -0.71768 0.00044 0.00000 0.00835 0.00836 -0.70931 D67 -1.28777 0.00371 0.00000 0.04388 0.04377 -1.24400 D68 0.83571 0.00042 0.00000 0.00609 0.00603 0.84174 D69 2.91851 0.00192 0.00000 0.01983 0.01973 2.93824 D70 0.61964 -0.00037 0.00000 0.00389 0.00378 0.62342 D71 2.74312 -0.00365 0.00000 -0.03390 -0.03396 2.70917 D72 -1.45726 -0.00216 0.00000 -0.02016 -0.02027 -1.47753 D73 2.80658 0.00118 0.00000 0.01090 0.01075 2.81732 D74 -1.35313 -0.00211 0.00000 -0.02689 -0.02699 -1.38012 D75 0.72967 -0.00061 0.00000 -0.01315 -0.01330 0.71637 D76 0.97065 -0.00110 0.00000 -0.01268 -0.01250 0.95815 D77 3.04875 -0.00191 0.00000 -0.01078 -0.01044 3.03830 D78 -1.10865 0.00066 0.00000 -0.00265 -0.00242 -1.11107 D79 -0.97469 0.00068 0.00000 0.00534 0.00492 -0.96977 D80 1.10341 -0.00013 0.00000 0.00724 0.00698 1.11039 D81 -3.05399 0.00243 0.00000 0.01537 0.01501 -3.03899 D82 3.13870 -0.00033 0.00000 -0.00187 -0.00199 3.13671 D83 -1.06639 -0.00115 0.00000 0.00003 0.00007 -1.06632 D84 1.05940 0.00142 0.00000 0.00816 0.00810 1.06750 D85 2.95696 0.00261 0.00000 0.03171 0.03180 2.98875 D86 -1.24704 0.00182 0.00000 0.02109 0.02119 -1.22585 D87 0.85847 0.00227 0.00000 0.02724 0.02733 0.88579 D88 1.14131 -0.00133 0.00000 -0.01160 -0.01158 1.12974 D89 -3.06269 -0.00212 0.00000 -0.02222 -0.02218 -3.08486 D90 -0.95718 -0.00167 0.00000 -0.01607 -0.01605 -0.97322 D91 -1.06023 -0.00014 0.00000 -0.00417 -0.00430 -1.06454 D92 1.01895 -0.00092 0.00000 -0.01479 -0.01490 1.00405 D93 3.12446 -0.00048 0.00000 -0.00864 -0.00877 3.11569 D94 -2.96226 -0.00219 0.00000 -0.02687 -0.02702 -2.98928 D95 -0.86470 -0.00202 0.00000 -0.02464 -0.02475 -0.88945 D96 1.24213 -0.00158 0.00000 -0.01851 -0.01865 1.22347 D97 -1.14675 0.00120 0.00000 0.00777 0.00786 -1.13890 D98 0.95081 0.00138 0.00000 0.01000 0.01013 0.96094 D99 3.05764 0.00182 0.00000 0.01613 0.01622 3.07386 D100 1.05578 0.00009 0.00000 0.00370 0.00372 1.05950 D101 -3.12984 0.00027 0.00000 0.00593 0.00599 -3.12385 D102 -1.02302 0.00071 0.00000 0.01206 0.01208 -1.01093 Item Value Threshold Converged? Maximum Force 0.018063 0.000450 NO RMS Force 0.005243 0.000300 NO Maximum Displacement 0.152242 0.001800 NO RMS Displacement 0.037041 0.001200 NO Predicted change in Energy=-1.087297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000247 -0.010141 0.022085 2 6 0 -0.015477 0.005106 1.555463 3 6 0 1.450531 -0.009785 2.007896 4 6 0 1.932611 -1.444664 1.660730 5 6 0 0.677650 -2.092318 1.053164 6 6 0 0.468231 -1.450864 -0.326136 7 1 0 1.388641 -1.435312 -0.909303 8 1 0 -0.277956 -1.993951 -0.911110 9 6 0 -0.459805 -1.448120 1.877708 10 6 0 -1.856656 -1.812370 1.383353 11 1 0 -2.027570 -2.883979 1.510746 12 1 0 -2.617550 -1.285735 1.964373 13 1 0 -2.035569 -1.580668 0.333754 14 6 0 -0.407071 -1.805111 3.357070 15 1 0 -0.581872 -2.876094 3.484538 16 1 0 0.544645 -1.573453 3.834807 17 1 0 -1.186274 -1.274446 3.909448 18 1 0 0.699196 -3.185037 1.043567 19 1 0 2.759307 -1.447489 0.949939 20 1 0 2.272839 -1.986417 2.544931 21 1 0 2.026741 0.769327 1.511596 22 1 0 1.510047 0.190803 3.078810 23 6 0 -0.836053 1.136816 2.141529 24 1 0 -1.873534 1.094946 1.799281 25 1 0 -0.836764 1.095440 3.233076 26 1 0 -0.423414 2.102399 1.841813 27 1 0 -1.011854 0.176295 -0.353671 28 8 0 0.857663 1.017090 -0.454777 29 1 0 0.718291 1.119062 -1.396841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533534 0.000000 3 C 2.459017 1.534306 0.000000 4 C 2.911537 2.430630 1.552998 0.000000 5 C 2.420220 2.265373 2.417809 1.537374 0.000000 6 C 1.554333 2.427804 2.913645 2.468214 1.535509 7 H 2.196869 3.181418 3.247461 2.626987 2.188251 8 H 2.209922 3.185766 3.930035 3.435503 2.186603 9 C 2.392231 1.553427 2.394815 2.402237 1.545531 10 C 2.923896 2.592833 3.817964 3.817157 2.571012 11 H 3.819307 3.520984 4.539310 4.216297 2.855578 12 H 3.500355 2.933303 4.263710 4.563050 3.512723 13 H 2.590027 2.843945 4.174124 4.186384 2.853225 14 C 3.809193 2.583799 2.914472 2.912319 2.562633 15 H 4.532233 3.513324 3.811411 3.420218 2.848206 16 H 4.156581 2.828603 2.569687 2.582566 2.832746 17 H 4.256511 2.923912 3.488267 3.848786 3.507347 18 H 3.407627 3.309049 3.402449 2.220608 1.092973 19 H 3.246428 3.190002 2.213405 1.090256 2.181686 20 H 3.928752 3.190862 2.207186 1.091358 2.186598 21 H 2.633037 2.180965 1.088736 2.221003 3.196751 22 H 3.415178 2.163861 1.091162 2.205507 3.163664 23 C 2.550872 1.515779 2.561448 3.815849 3.728691 24 H 2.809039 2.167851 3.509039 4.577724 4.150167 25 H 3.497622 2.162806 2.820338 4.073554 4.148164 26 H 2.820235 2.155702 2.828529 4.262078 4.407944 27 H 1.095582 2.160293 3.416865 3.918571 3.159148 28 O 1.420479 2.414031 2.733262 3.419227 3.460449 29 H 1.950394 3.239662 3.660970 4.170851 4.039448 6 7 8 9 10 6 C 0.000000 7 H 1.089716 0.000000 8 H 1.092673 1.757733 0.000000 9 C 2.391272 3.344300 2.847544 0.000000 10 C 2.908287 3.991290 2.791026 1.525863 0.000000 11 H 3.414231 4.430099 3.117481 2.157369 1.092606 12 H 3.846523 4.932540 3.774079 2.165582 1.092652 13 H 2.592550 3.645756 2.193102 2.210067 1.089657 14 C 3.802321 4.643627 4.274306 1.522739 2.448858 15 H 4.201812 5.026391 4.493580 2.153117 2.677978 16 H 4.163449 4.820580 4.835000 2.203376 3.439906 17 H 4.550679 5.465933 4.957873 2.164691 2.668320 18 H 2.221888 2.711194 2.488830 2.248544 2.920967 19 H 2.622481 2.309903 3.603760 3.350139 4.650602 20 H 3.433140 3.607943 4.295443 2.863965 4.293284 21 H 3.276501 3.335918 4.337837 3.351718 4.665016 22 H 3.920983 4.308600 4.887696 2.830023 4.268719 23 C 3.806128 4.568663 4.408149 2.625464 3.211566 24 H 4.059853 4.937653 4.408331 2.910665 2.936965 25 H 4.566691 5.340079 5.199124 2.906686 3.594025 26 H 4.256844 4.834003 4.937594 3.550888 4.194018 27 H 2.199786 2.944212 2.357820 2.814700 2.772315 28 O 2.501800 2.550060 3.250268 3.640531 4.330368 29 H 2.795257 2.685496 3.304436 4.324466 4.790941 11 12 13 14 15 11 H 0.000000 12 H 1.763019 0.000000 13 H 1.756130 1.756304 0.000000 14 C 2.683074 2.663752 3.441339 0.000000 15 H 2.446622 2.997354 3.703890 1.092616 0.000000 16 H 3.706080 3.685211 4.349129 1.089799 1.757442 17 H 3.008678 2.414952 3.687907 1.092650 1.763840 18 H 2.782830 3.931416 3.249119 2.912098 2.773971 19 H 5.029135 5.474106 4.836140 3.993510 4.430415 20 H 4.513167 4.974325 4.859662 2.806129 3.134288 21 H 5.457479 5.098796 4.838610 3.994614 4.897596 22 H 4.942453 4.523184 4.821290 2.781446 3.734514 23 C 4.240801 3.012287 3.477299 3.211930 4.239307 24 H 3.992345 2.499692 3.054985 3.603824 4.503070 25 H 4.496689 3.232770 4.123682 2.934826 3.987642 26 H 5.248513 4.038404 4.293981 4.191050 5.244907 27 H 3.724649 3.176338 2.146501 4.249863 4.922785 28 O 5.235092 4.820000 3.967483 4.908619 5.722529 29 H 5.658459 5.311181 4.226967 5.693583 6.440462 16 17 18 19 20 16 H 0.000000 17 H 1.758140 0.000000 18 H 3.226780 3.926656 0.000000 19 H 3.639101 4.935205 2.696645 0.000000 20 H 2.195672 3.786063 2.483372 1.752453 0.000000 21 H 3.616979 4.500018 4.197430 2.401330 2.953382 22 H 2.148519 3.179161 4.024424 2.962557 2.367945 23 C 3.481246 3.010378 4.716028 4.585317 4.425215 24 H 4.136582 3.246405 5.050574 5.352436 5.219502 25 H 3.064859 2.489175 5.047337 4.960941 4.431819 26 H 4.291976 4.032387 5.463921 4.850450 4.947987 27 H 4.798714 4.506579 4.022254 4.307869 4.885533 28 O 5.020898 5.336222 4.464081 3.415205 4.474597 29 H 5.886419 6.124781 4.947850 4.032407 5.253397 21 22 23 24 25 21 H 0.000000 22 H 1.748663 0.000000 23 C 2.954226 2.697707 0.000000 24 H 3.924402 3.728712 1.093277 0.000000 25 H 3.357008 2.519859 1.092332 1.769367 0.000000 26 H 2.808805 2.987078 1.091994 1.766244 1.766476 27 H 3.614411 4.259357 2.679464 2.494317 3.706783 28 O 2.301032 3.687084 3.102227 3.542073 4.059247 29 H 3.208326 4.638964 3.864759 4.115013 4.884146 26 27 28 29 26 H 0.000000 27 H 2.979311 0.000000 28 O 2.844887 2.052377 0.000000 29 H 3.572020 2.229443 0.957762 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 -1.260911 0.252941 0.699809 2 6 0 -0.191157 0.670537 -0.316541 3 6 0 -0.433825 -0.169976 -1.576995 4 6 0 -0.002246 -1.601843 -1.158304 5 6 0 0.447793 -1.413687 0.299633 6 6 0 -0.821099 -1.174292 1.130530 7 1 0 -1.595144 -1.908346 0.908043 8 1 0 -0.615195 -1.233765 2.201978 9 6 0 1.078809 -0.003110 0.272122 10 6 0 1.492928 0.509542 1.648331 11 1 0 2.291538 -0.116932 2.052732 12 1 0 1.878199 1.529502 1.576661 13 1 0 0.688843 0.520138 2.383645 14 6 0 2.307680 0.088908 -0.622386 15 1 0 3.107472 -0.534587 -0.215698 16 1 0 2.134035 -0.235804 -1.648091 17 1 0 2.677587 1.116182 -0.664351 18 1 0 1.088643 -2.215045 0.676101 19 1 0 -0.818232 -2.321573 -1.227678 20 1 0 0.809714 -1.982116 -1.780539 21 1 0 -1.472034 -0.110764 -1.899428 22 1 0 0.171959 0.212587 -2.399981 23 6 0 -0.142428 2.165006 -0.565084 24 1 0 0.045327 2.716477 0.360055 25 1 0 0.646374 2.417986 -1.277109 26 1 0 -1.091638 2.514643 -0.976430 27 1 0 -1.243478 0.943361 1.550289 28 8 0 -2.543436 0.313804 0.092201 29 1 0 -3.209739 0.233477 0.775499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5013380 1.1332565 1.0619541 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 720.5441362002 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 582 RedAO= T EigKep= 7.68D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567381/Gau-32592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999152 -0.035178 -0.009717 -0.019063 Ang= -4.72 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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(RM062X) = -467.083103697 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0061 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.000160014 -0.000271035 -0.003864626 2 6 -0.001738110 0.002157120 0.002703278 3 6 0.004676148 0.001412587 0.002279800 4 6 0.002428166 -0.000604736 0.000838843 5 6 0.001007079 0.001294036 -0.001164900 6 6 -0.000558946 -0.002850473 -0.002148752 7 1 0.000373581 0.001755017 0.000022142 8 1 0.000800559 0.001874275 0.000878097 9 6 -0.001627531 -0.003170985 0.000378841 10 6 -0.003557085 0.000098279 -0.001981202 11 1 -0.000119356 0.000561467 0.000498400 12 1 0.000584462 -0.000583769 0.000162452 13 1 0.000757934 -0.000027078 0.000985010 14 6 0.001094522 0.000324354 0.004613570 15 1 -0.000675498 0.000492334 0.000005211 16 1 -0.001180192 -0.000201940 -0.001443378 17 1 -0.000029284 -0.000752704 -0.000463205 18 1 -0.001088991 0.002122867 0.000470405 19 1 -0.000402265 0.000708425 0.000219466 20 1 -0.000704931 0.001249744 -0.000572540 21 1 -0.000848258 -0.001746641 -0.000582688 22 1 0.000024776 -0.001024361 -0.000518343 23 6 -0.000222869 -0.000737583 0.000040099 24 1 0.000661213 -0.000199648 0.000114426 25 1 0.000224873 0.000099532 -0.000516040 26 1 0.000038566 -0.001011859 -0.000231773 27 1 0.001160085 -0.000413151 0.000158231 28 8 -0.000908602 -0.000532578 0.000543884 29 1 -0.000010034 -0.000021495 -0.001424707 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676148 RMS 0.001410341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003940844 RMS 0.000762560 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= -9.87D-03 DEPred=-1.09D-02 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7087D-01 Trust test= 9.08D-01 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00292 0.00391 0.00646 Eigenvalues --- 0.01592 0.01713 0.02211 0.02644 0.02894 Eigenvalues --- 0.03504 0.03707 0.04069 0.04235 0.04260 Eigenvalues --- 0.04605 0.05092 0.05102 0.05127 0.05138 Eigenvalues --- 0.05251 0.05502 0.05549 0.05556 0.05600 Eigenvalues --- 0.05623 0.05954 0.06162 0.06721 0.06751 Eigenvalues --- 0.06862 0.06973 0.07505 0.08024 0.09051 Eigenvalues --- 0.09135 0.10591 0.11125 0.12299 0.13448 Eigenvalues --- 0.15864 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.17246 0.21381 0.23569 0.24973 0.25479 Eigenvalues --- 0.25834 0.27691 0.27944 0.28194 0.28236 Eigenvalues --- 0.28517 0.29506 0.31173 0.31912 0.32003 Eigenvalues --- 0.32055 0.32063 0.32107 0.32143 0.32168 Eigenvalues --- 0.32207 0.32219 0.32231 0.32233 0.32263 Eigenvalues --- 0.32274 0.32491 0.32582 0.32835 0.44473 Eigenvalues --- 0.59182 RFO step: Lambda=-8.43921902D-04 EMin= 2.29994789D-03 Quartic linear search produced a step of -0.01328. Iteration 1 RMS(Cart)= 0.02334033 RMS(Int)= 0.00027482 Iteration 2 RMS(Cart)= 0.00035625 RMS(Int)= 0.00006183 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89796 0.00394 0.00044 0.01257 0.01299 2.91095 R2 2.93726 -0.00150 -0.00030 -0.00444 -0.00469 2.93258 R3 2.07035 -0.00119 0.00053 -0.00603 -0.00550 2.06485 R4 2.68432 -0.00066 -0.00032 -0.00002 -0.00034 2.68397 R5 2.89942 0.00331 0.00036 0.01262 0.01295 2.91237 R6 2.93555 0.00153 -0.00004 0.00582 0.00573 2.94129 R7 2.86441 -0.00199 0.00032 -0.00801 -0.00769 2.85671 R8 2.93474 -0.00156 -0.00030 -0.00509 -0.00539 2.92935 R9 2.05741 -0.00143 0.00064 -0.00722 -0.00658 2.05083 R10 2.06200 -0.00070 0.00059 -0.00474 -0.00415 2.05785 R11 2.90522 0.00185 0.00019 0.00269 0.00289 2.90811 R12 2.06028 -0.00045 0.00063 -0.00415 -0.00352 2.05676 R13 2.06237 -0.00131 0.00060 -0.00668 -0.00608 2.05629 R14 2.90169 0.00133 0.00024 0.00289 0.00316 2.90485 R15 2.92063 0.00172 0.00005 0.00812 0.00813 2.92876 R16 2.06542 -0.00215 0.00058 -0.00921 -0.00863 2.05679 R17 2.05926 0.00033 0.00063 -0.00180 -0.00117 2.05810 R18 2.06485 -0.00195 0.00056 -0.00847 -0.00791 2.05695 R19 2.88346 0.00223 0.00044 0.00584 0.00628 2.88974 R20 2.87756 0.00263 0.00051 0.00689 0.00741 2.88497 R21 2.06473 -0.00047 0.00053 -0.00380 -0.00327 2.06146 R22 2.06481 -0.00060 0.00052 -0.00416 -0.00364 2.06117 R23 2.05915 -0.00108 0.00051 -0.00553 -0.00502 2.05414 R24 2.06474 -0.00037 0.00053 -0.00348 -0.00295 2.06180 R25 2.05942 -0.00171 0.00051 -0.00741 -0.00690 2.05252 R26 2.06481 -0.00059 0.00052 -0.00412 -0.00359 2.06122 R27 2.06599 -0.00066 0.00050 -0.00422 -0.00372 2.06227 R28 2.06421 -0.00051 0.00052 -0.00387 -0.00334 2.06086 R29 2.06357 -0.00082 0.00054 -0.00491 -0.00437 2.05920 R30 1.80991 0.00140 -0.00039 0.00403 0.00364 1.81355 A1 1.80936 -0.00032 -0.00015 -0.00029 -0.00074 1.80863 A2 1.90898 0.00016 0.00056 -0.00037 0.00022 1.90920 A3 1.91205 0.00083 0.00065 0.00520 0.00602 1.91807 A4 1.93803 0.00020 0.00017 -0.00420 -0.00390 1.93413 A5 1.99693 -0.00047 -0.00065 0.00174 0.00112 1.99805 A6 1.89591 -0.00034 -0.00051 -0.00186 -0.00242 1.89349 A7 1.85976 -0.00035 0.00028 0.00403 0.00429 1.86405 A8 1.77323 0.00007 0.00023 -0.00833 -0.00825 1.76498 A9 1.98185 0.00022 -0.00009 -0.00194 -0.00195 1.97991 A10 1.77527 0.00042 0.00027 0.00754 0.00786 1.78312 A11 1.99379 0.00020 -0.00024 0.00132 0.00107 1.99485 A12 2.05264 -0.00055 -0.00034 -0.00223 -0.00258 2.05005 A13 1.81280 -0.00024 -0.00025 0.00115 0.00076 1.81356 A14 1.94370 0.00005 0.00040 -0.00459 -0.00421 1.93949 A15 1.91744 0.00026 0.00034 0.00219 0.00261 1.92005 A16 1.97685 -0.00049 -0.00016 -0.00636 -0.00649 1.97036 A17 1.95230 -0.00013 -0.00010 -0.00380 -0.00387 1.94843 A18 1.86186 0.00054 -0.00020 0.01096 0.01075 1.87261 A19 1.79690 0.00024 -0.00013 -0.00358 -0.00381 1.79309 A20 1.96439 -0.00036 -0.00003 -0.00499 -0.00506 1.95933 A21 1.95444 -0.00051 -0.00004 -0.00389 -0.00382 1.95062 A22 1.93931 -0.00002 0.00027 0.00124 0.00156 1.94086 A23 1.94501 0.00032 -0.00004 0.00530 0.00523 1.95024 A24 1.86557 0.00033 -0.00003 0.00567 0.00560 1.87117 A25 1.86538 -0.00006 -0.00004 -0.00176 -0.00187 1.86351 A26 1.78681 0.00062 0.00032 0.00544 0.00576 1.79257 A27 1.99166 0.00005 -0.00018 0.00104 0.00087 1.99253 A28 1.77699 0.00073 0.00049 0.01018 0.01057 1.78756 A29 1.99594 -0.00024 -0.00025 -0.00086 -0.00100 1.99494 A30 2.02184 -0.00093 -0.00024 -0.01231 -0.01252 2.00932 A31 1.79983 0.00029 -0.00024 -0.00228 -0.00279 1.79704 A32 1.94010 -0.00095 0.00049 -0.01449 -0.01386 1.92624 A33 1.95522 -0.00066 -0.00012 -0.00723 -0.00729 1.94793 A34 1.95140 0.00065 0.00012 0.00815 0.00823 1.95963 A35 1.94594 0.00018 -0.00008 0.00696 0.00698 1.95291 A36 1.87276 0.00045 -0.00016 0.00823 0.00788 1.88064 A37 1.63960 -0.00137 -0.00062 -0.00940 -0.01008 1.62952 A38 2.00199 0.00031 0.00024 -0.00538 -0.00506 1.99693 A39 1.99429 0.00040 0.00036 -0.00198 -0.00157 1.99271 A40 1.98383 0.00080 0.00009 0.00773 0.00774 1.99158 A41 1.97697 0.00076 0.00016 0.00795 0.00814 1.98512 A42 1.86554 -0.00080 -0.00023 0.00079 0.00046 1.86600 A43 1.91724 0.00012 0.00012 -0.00020 -0.00008 1.91716 A44 1.92854 -0.00027 0.00008 -0.00291 -0.00283 1.92571 A45 1.99503 -0.00069 0.00026 -0.00412 -0.00386 1.99117 A46 1.87736 -0.00020 0.00001 -0.00382 -0.00382 1.87354 A47 1.87044 0.00047 -0.00025 0.00566 0.00541 1.87585 A48 1.87065 0.00061 -0.00025 0.00563 0.00538 1.87603 A49 1.91516 0.00009 0.00014 -0.00093 -0.00079 1.91437 A50 1.98919 -0.00093 0.00034 -0.00581 -0.00547 1.98372 A51 1.93113 0.00004 0.00005 -0.00054 -0.00049 1.93064 A52 1.87227 0.00057 -0.00028 0.00589 0.00561 1.87788 A53 1.87862 -0.00038 -0.00001 -0.00522 -0.00524 1.87338 A54 1.87331 0.00065 -0.00028 0.00683 0.00655 1.87986 A55 1.94346 -0.00017 0.00000 -0.00076 -0.00077 1.94269 A56 1.93739 0.00012 0.00007 0.00099 0.00107 1.93846 A57 1.92784 -0.00086 0.00001 -0.00614 -0.00614 1.92170 A58 1.88678 0.00019 -0.00006 0.00291 0.00285 1.88963 A59 1.88235 0.00042 0.00000 0.00153 0.00152 1.88387 A60 1.88390 0.00034 -0.00003 0.00174 0.00172 1.88561 A61 1.89585 0.00003 -0.00028 0.00144 0.00116 1.89701 D1 1.24517 -0.00032 -0.00011 -0.03000 -0.03017 1.21500 D2 -0.60657 -0.00070 -0.00058 -0.03633 -0.03691 -0.64348 D3 -2.82778 -0.00019 -0.00027 -0.02656 -0.02686 -2.85465 D4 -2.96973 -0.00019 0.00028 -0.03519 -0.03498 -3.00471 D5 1.46172 -0.00057 -0.00019 -0.04151 -0.04172 1.42000 D6 -0.75950 -0.00006 0.00012 -0.03174 -0.03167 -0.79117 D7 -0.89346 -0.00001 0.00042 -0.03457 -0.03419 -0.92765 D8 -2.74520 -0.00038 -0.00005 -0.04089 -0.04093 -2.78613 D9 1.31677 0.00013 0.00026 -0.03112 -0.03088 1.28589 D10 -0.00755 0.00018 0.00038 0.03704 0.03731 0.02977 D11 -2.10108 -0.00029 0.00014 0.03587 0.03598 -2.06510 D12 2.08703 0.00024 0.00008 0.04031 0.04029 2.12732 D13 -2.05566 0.00008 -0.00028 0.03961 0.03931 -2.01635 D14 2.13400 -0.00039 -0.00052 0.03845 0.03797 2.17197 D15 0.03892 0.00014 -0.00058 0.04288 0.04228 0.08120 D16 2.07379 0.00073 0.00073 0.04412 0.04478 2.11858 D17 -0.01974 0.00026 0.00049 0.04296 0.04345 0.02371 D18 -2.11481 0.00079 0.00043 0.04739 0.04776 -2.06705 D19 -2.93543 -0.00035 -0.00025 -0.00776 -0.00812 -2.94355 D20 1.32512 -0.00021 -0.00008 -0.01199 -0.01198 1.31314 D21 -0.85111 0.00013 0.00050 -0.00627 -0.00577 -0.85688 D22 -1.23781 0.00029 0.00002 -0.01025 -0.01014 -1.24795 D23 0.89564 -0.00042 -0.00011 -0.01965 -0.01970 0.87594 D24 2.95454 0.00045 0.00012 -0.00752 -0.00732 2.94723 D25 0.61246 0.00041 0.00047 -0.01530 -0.01488 0.59759 D26 2.74592 -0.00030 0.00034 -0.02470 -0.02444 2.72148 D27 -1.47836 0.00057 0.00057 -0.01256 -0.01206 -1.49042 D28 2.84230 0.00014 0.00009 -0.01178 -0.01169 2.83061 D29 -1.30742 -0.00057 -0.00004 -0.02118 -0.02125 -1.32868 D30 0.75148 0.00030 0.00019 -0.00905 -0.00887 0.74261 D31 0.96190 -0.00004 0.00019 0.01460 0.01465 0.97654 D32 -1.10339 -0.00030 0.00035 0.01274 0.01298 -1.09041 D33 3.01687 0.00020 0.00014 0.01792 0.01797 3.03484 D34 -0.95544 0.00019 -0.00027 0.01056 0.01026 -0.94518 D35 -3.02073 -0.00007 -0.00010 0.00870 0.00860 -3.01213 D36 1.09953 0.00043 -0.00032 0.01388 0.01359 1.11312 D37 3.13634 -0.00005 0.00005 0.00429 0.00428 3.14062 D38 1.07105 -0.00031 0.00021 0.00243 0.00262 1.07367 D39 -1.09188 0.00020 0.00000 0.00761 0.00761 -1.08427 D40 1.01682 -0.00003 -0.00010 0.01170 0.01157 1.02839 D41 3.11990 0.00018 -0.00013 0.01555 0.01539 3.13529 D42 -1.07424 0.00012 -0.00011 0.01436 0.01422 -1.06002 D43 -3.12856 -0.00017 0.00001 0.01667 0.01668 -3.11188 D44 -1.02548 0.00004 -0.00001 0.02052 0.02051 -1.00497 D45 1.06357 -0.00002 0.00001 0.01933 0.01933 1.08290 D46 -1.04945 0.00013 -0.00009 0.02646 0.02641 -1.02304 D47 1.05363 0.00034 -0.00011 0.03031 0.03023 1.08386 D48 -3.14051 0.00028 -0.00010 0.02912 0.02906 -3.11145 D49 -0.00531 0.00009 -0.00018 0.02107 0.02080 0.01549 D50 2.08421 0.00002 0.00004 0.01786 0.01784 2.10204 D51 -2.09664 -0.00018 -0.00004 0.01885 0.01875 -2.07789 D52 -2.11665 0.00045 -0.00042 0.02938 0.02893 -2.08771 D53 -0.02714 0.00038 -0.00019 0.02617 0.02597 -0.00117 D54 2.07520 0.00018 -0.00028 0.02716 0.02689 2.10209 D55 2.06166 0.00019 0.00002 0.02245 0.02242 2.08409 D56 -2.13201 0.00012 0.00025 0.01924 0.01946 -2.11255 D57 -0.02967 -0.00008 0.00016 0.02023 0.02038 -0.00930 D58 1.25166 0.00047 0.00051 -0.00679 -0.00644 1.24522 D59 -0.60879 -0.00054 -0.00015 -0.01942 -0.01961 -0.62840 D60 -2.80715 0.00014 0.00003 -0.00857 -0.00861 -2.81576 D61 -0.85511 0.00077 0.00048 0.00059 0.00099 -0.85412 D62 -2.71556 -0.00024 -0.00017 -0.01204 -0.01218 -2.72774 D63 1.36927 0.00044 0.00001 -0.00119 -0.00118 1.36808 D64 -2.93369 0.00016 0.00036 -0.01087 -0.01063 -2.94432 D65 1.48905 -0.00085 -0.00029 -0.02351 -0.02380 1.46524 D66 -0.70931 -0.00017 -0.00011 -0.01265 -0.01280 -0.72211 D67 -1.24400 -0.00048 -0.00058 -0.03302 -0.03360 -1.27760 D68 0.84174 -0.00110 -0.00008 -0.04751 -0.04765 0.79410 D69 2.93824 0.00004 -0.00026 -0.02658 -0.02678 2.91146 D70 0.62342 0.00046 -0.00005 -0.02375 -0.02385 0.59957 D71 2.70917 -0.00017 0.00045 -0.03824 -0.03790 2.67127 D72 -1.47753 0.00098 0.00027 -0.01731 -0.01702 -1.49455 D73 2.81732 -0.00032 -0.00014 -0.03235 -0.03253 2.78480 D74 -1.38012 -0.00095 0.00036 -0.04684 -0.04657 -1.42669 D75 0.71637 0.00020 0.00018 -0.02591 -0.02570 0.69067 D76 0.95815 0.00005 0.00017 0.00567 0.00583 0.96398 D77 3.03830 -0.00007 0.00014 -0.00303 -0.00294 3.03537 D78 -1.11107 0.00008 0.00003 0.01039 0.01043 -1.10064 D79 -0.96977 -0.00030 -0.00007 0.00272 0.00266 -0.96710 D80 1.11039 -0.00042 -0.00009 -0.00598 -0.00610 1.10429 D81 -3.03899 -0.00027 -0.00020 0.00743 0.00727 -3.03172 D82 3.13671 0.00002 0.00003 0.00360 0.00362 3.14034 D83 -1.06632 -0.00011 0.00000 -0.00510 -0.00514 -1.07146 D84 1.06750 0.00004 -0.00011 0.00831 0.00823 1.07572 D85 2.98875 -0.00018 -0.00042 0.00707 0.00659 2.99534 D86 -1.22585 -0.00052 -0.00028 0.00045 0.00012 -1.22573 D87 0.88579 -0.00041 -0.00036 0.00271 0.00229 0.88808 D88 1.12974 0.00086 0.00015 0.01730 0.01751 1.14724 D89 -3.08486 0.00052 0.00029 0.01068 0.01104 -3.07383 D90 -0.97322 0.00063 0.00021 0.01294 0.01321 -0.96001 D91 -1.06454 -0.00007 0.00006 0.00111 0.00115 -1.06338 D92 1.00405 -0.00040 0.00020 -0.00551 -0.00532 0.99873 D93 3.11569 -0.00029 0.00012 -0.00325 -0.00314 3.11255 D94 -2.98928 0.00013 0.00036 -0.01740 -0.01701 -3.00629 D95 -0.88945 0.00029 0.00033 -0.01443 -0.01407 -0.90351 D96 1.22347 0.00052 0.00025 -0.01005 -0.00977 1.21370 D97 -1.13890 -0.00088 -0.00010 -0.02549 -0.02561 -1.16450 D98 0.96094 -0.00072 -0.00013 -0.02252 -0.02267 0.93827 D99 3.07386 -0.00049 -0.00022 -0.01814 -0.01837 3.05549 D100 1.05950 0.00007 -0.00005 -0.00948 -0.00954 1.04996 D101 -3.12385 0.00023 -0.00008 -0.00650 -0.00660 -3.13045 D102 -1.01093 0.00046 -0.00016 -0.00212 -0.00230 -1.01324 Item Value Threshold Converged? Maximum Force 0.003941 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.123982 0.001800 NO RMS Displacement 0.023352 0.001200 NO Predicted change in Energy=-4.474874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011099 -0.017996 0.020486 2 6 0 -0.009246 0.001342 1.560773 3 6 0 1.466513 -0.013670 2.004716 4 6 0 1.940857 -1.451669 1.672879 5 6 0 0.684281 -2.089112 1.054082 6 6 0 0.494038 -1.443386 -0.327863 7 1 0 1.425382 -1.388647 -0.889766 8 1 0 -0.227891 -1.987455 -0.934177 9 6 0 -0.462594 -1.453022 1.879947 10 6 0 -1.863432 -1.803293 1.376584 11 1 0 -2.047030 -2.870866 1.505371 12 1 0 -2.618613 -1.271180 1.956446 13 1 0 -2.030102 -1.567445 0.328647 14 6 0 -0.421964 -1.809079 3.363949 15 1 0 -0.618626 -2.874628 3.491766 16 1 0 0.530619 -1.591799 3.838386 17 1 0 -1.195691 -1.267953 3.910084 18 1 0 0.696600 -3.177383 1.042118 19 1 0 2.772689 -1.459790 0.971037 20 1 0 2.266174 -1.984875 2.563897 21 1 0 2.038486 0.749591 1.486974 22 1 0 1.537073 0.196412 3.070894 23 6 0 -0.824282 1.130501 2.148972 24 1 0 -1.865690 1.077384 1.827102 25 1 0 -0.801585 1.103871 3.238973 26 1 0 -0.421880 2.090434 1.826461 27 1 0 -1.030533 0.132333 -0.342948 28 8 0 0.804084 1.033252 -0.477106 29 1 0 0.652683 1.119454 -1.420848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540410 0.000000 3 C 2.473970 1.541161 0.000000 4 C 2.931886 2.434484 1.550148 0.000000 5 C 2.416898 2.260025 2.413100 1.538905 0.000000 6 C 1.551853 2.430531 2.903571 2.469074 1.537181 7 H 2.184198 3.161546 3.204729 2.614735 2.195092 8 H 2.199352 3.198108 3.924783 3.433260 2.189877 9 C 2.391808 1.556461 2.410136 2.412355 1.549834 10 C 2.908165 2.593961 3.832210 3.831976 2.583900 11 H 3.806412 3.522104 4.556084 4.236204 2.876606 12 H 3.481026 2.929960 4.274566 4.571844 3.520282 13 H 2.563617 2.839558 4.177289 4.193910 2.857668 14 C 3.815172 2.588321 2.938938 2.927522 2.576370 15 H 4.536432 3.517283 3.839818 3.447334 2.873483 16 H 4.164934 2.831444 2.593981 2.588017 2.832540 17 H 4.253777 2.921989 3.505849 3.857041 3.516439 18 H 3.395040 3.297198 3.395356 2.219037 1.088407 19 H 3.275942 3.197165 2.205868 1.088390 2.182749 20 H 3.939990 3.182586 2.199498 1.088142 2.189244 21 H 2.634497 2.181406 1.085255 2.211253 3.174823 22 H 3.427506 2.170167 1.088966 2.198558 3.165187 23 C 2.551621 1.511708 2.564699 3.813169 3.720276 24 H 2.811267 2.162216 3.510772 4.572711 4.138430 25 H 3.498873 2.158640 2.813637 4.062563 4.144476 26 H 2.806379 2.145964 2.832853 4.260587 4.391897 27 H 1.092670 2.164333 3.430464 3.924509 3.134819 28 O 1.420297 2.424726 2.773860 3.476999 3.479662 29 H 1.952393 3.252443 3.698753 4.223885 4.052304 6 7 8 9 10 6 C 0.000000 7 H 1.089098 0.000000 8 H 1.088489 1.758936 0.000000 9 C 2.406172 3.352598 2.874021 0.000000 10 C 2.931269 4.015541 2.836992 1.529186 0.000000 11 H 3.443178 4.471164 3.168766 2.158942 1.090875 12 H 3.864754 4.946577 3.818940 2.165026 1.090726 13 H 2.611069 3.668361 2.240334 2.208327 1.087003 14 C 3.821292 4.656559 4.306201 1.526659 2.455093 15 H 4.228007 5.058056 4.530863 2.154824 2.677927 16 H 4.169053 4.816358 4.848632 2.200276 3.440447 17 H 4.565759 5.470206 4.992112 2.166365 2.674152 18 H 2.219150 2.731827 2.485227 2.240337 2.924680 19 H 2.622912 2.298454 3.593293 3.360539 4.666485 20 H 3.434524 3.604193 4.296147 2.863010 4.300735 21 H 3.238535 3.255281 4.299984 3.355791 4.664157 22 H 3.915152 4.267519 4.891315 2.852658 4.293360 23 C 3.807569 4.543240 4.425284 2.622553 3.206799 24 H 4.070193 4.928877 4.438499 2.893859 2.915693 25 H 4.570501 5.312110 5.224997 2.915402 3.612148 26 H 4.238856 4.784796 4.928278 3.544093 4.176310 27 H 2.192586 2.940052 2.342495 2.788757 2.719771 28 O 2.500428 2.534146 3.224680 3.652633 4.312516 29 H 2.790687 2.677626 3.265752 4.330903 4.764336 11 12 13 14 15 11 H 0.000000 12 H 1.757605 0.000000 13 H 1.756096 1.756089 0.000000 14 C 2.687479 2.663769 3.443480 0.000000 15 H 2.446654 2.988010 3.702204 1.091057 0.000000 16 H 3.704490 3.682683 4.344670 1.086147 1.756860 17 H 3.012765 2.416903 3.689530 1.090749 1.757668 18 H 2.799297 3.931952 3.245897 2.917934 2.796830 19 H 5.050381 5.483863 4.846758 4.006725 4.456104 20 H 4.528707 4.973882 4.860923 2.810173 3.158270 21 H 5.458892 5.098284 4.823256 4.015426 4.920813 22 H 4.970398 4.545938 4.832790 2.818813 3.775640 23 C 4.233235 3.004124 3.470807 3.206113 4.229237 24 H 3.965485 2.469691 3.044260 3.574620 4.465945 25 H 4.511657 3.253818 4.137050 2.940240 3.990718 26 H 5.230556 4.017832 4.267307 4.191667 5.240590 27 H 3.669980 3.127149 2.083128 4.228536 4.890450 28 O 5.225056 4.790348 3.930074 4.933127 5.748702 29 H 5.636831 5.274715 4.180609 5.711869 6.457761 16 17 18 19 20 16 H 0.000000 17 H 1.757885 0.000000 18 H 3.218811 3.930893 0.000000 19 H 3.642252 4.941947 2.695427 0.000000 20 H 2.188832 3.782949 2.490270 1.751991 0.000000 21 H 3.644848 4.516840 4.173689 2.384662 2.947696 22 H 2.190821 3.211947 4.025521 2.946040 2.355132 23 C 3.478620 2.998673 4.700647 4.586430 4.407794 24 H 4.112432 3.207540 5.028376 5.355806 5.195439 25 H 3.066056 2.496249 5.039828 4.948871 4.405363 26 H 4.302782 4.027285 5.442066 4.851918 4.937367 27 H 4.784702 4.480664 3.981911 4.327344 4.878584 28 O 5.058572 5.342478 4.477616 3.491101 4.527085 29 H 5.918220 6.126583 4.952871 4.107072 5.302678 21 22 23 24 25 21 H 0.000000 22 H 1.751064 0.000000 23 C 2.962900 2.701567 0.000000 24 H 3.932648 3.728529 1.091307 0.000000 25 H 3.355744 2.514171 1.090562 1.768163 0.000000 26 H 2.822501 2.995568 1.089684 1.763762 1.764276 27 H 3.626086 4.272122 2.692312 2.509925 3.718395 28 O 2.337054 3.718316 3.091492 3.526898 4.048753 29 H 3.242326 4.670106 3.863310 4.110127 4.881502 26 27 28 29 26 H 0.000000 27 H 2.985122 0.000000 28 O 2.815500 2.048285 0.000000 29 H 3.555629 2.229235 0.959688 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 -1.264312 0.281039 0.678384 2 6 0 -0.185602 0.646565 -0.358745 3 6 0 -0.416345 -0.263285 -1.581082 4 6 0 0.030088 -1.664849 -1.091927 5 6 0 0.444696 -1.399183 0.366068 6 6 0 -0.848673 -1.136403 1.154147 7 1 0 -1.629108 -1.858928 0.919600 8 1 0 -0.681803 -1.165423 2.229377 9 6 0 1.080070 0.012268 0.288026 10 6 0 1.458948 0.602713 1.646789 11 1 0 2.257269 0.011702 2.097786 12 1 0 1.835152 1.619434 1.526658 13 1 0 0.638312 0.640037 2.358645 14 6 0 2.328752 0.076571 -0.587958 15 1 0 3.130080 -0.504386 -0.128863 16 1 0 2.177206 -0.309220 -1.591908 17 1 0 2.682643 1.104429 -0.677418 18 1 0 1.082129 -2.169839 0.795485 19 1 0 -0.774521 -2.395833 -1.145419 20 1 0 0.857759 -2.053336 -1.681919 21 1 0 -1.454087 -0.237364 -1.897624 22 1 0 0.186739 0.080013 -2.420299 23 6 0 -0.137911 2.122511 -0.682120 24 1 0 0.056918 2.718132 0.211317 25 1 0 0.641517 2.338532 -1.413660 26 1 0 -1.091262 2.445518 -1.099493 27 1 0 -1.228785 0.994214 1.505456 28 8 0 -2.551256 0.347581 0.081234 29 1 0 -3.214372 0.293999 0.772904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4956291 1.1283289 1.0582239 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.6423172517 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 582 RedAO= T EigKep= 7.64D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567381/Gau-32592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 0.023948 0.006421 -0.001027 Ang= 2.84 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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(RM062X) = -467.083394855 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0061 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.001822809 0.001042718 -0.000497201 2 6 -0.000679049 0.000696804 -0.000118150 3 6 -0.000552824 -0.000677166 0.000551154 4 6 -0.000843750 0.000090933 -0.000422367 5 6 0.000734171 0.000051573 0.000052718 6 6 -0.001345850 -0.000019712 0.000826563 7 1 0.000776799 0.000273418 0.000272060 8 1 -0.000600508 -0.000279390 -0.000535999 9 6 0.000606007 -0.000115231 -0.000673830 10 6 0.000225945 -0.000345052 -0.000547360 11 1 -0.000161943 -0.000586720 0.000219686 12 1 -0.000302303 0.000272202 0.000472004 13 1 0.000074225 -0.000389884 -0.000225384 14 6 0.000472415 0.000174214 -0.000261362 15 1 -0.000263047 -0.000633529 0.000103645 16 1 0.000917234 0.000375282 0.000118981 17 1 -0.000503611 0.000363155 -0.000010667 18 1 -0.000205605 -0.001032340 -0.000017716 19 1 0.000461817 -0.000129799 -0.000414749 20 1 -0.000129262 -0.000335542 0.000620437 21 1 0.000193513 0.000769642 -0.001078311 22 1 -0.000151577 0.000000146 0.000667840 23 6 0.000260120 -0.000240242 -0.000176562 24 1 -0.000593361 -0.000037607 -0.000090255 25 1 0.000024782 0.000085197 0.000582617 26 1 0.000175549 0.000731485 -0.000320221 27 1 -0.000335560 0.000498902 0.000223241 28 8 -0.000298581 -0.000331112 0.000000484 29 1 0.000221445 -0.000272347 0.000678706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822809 RMS 0.000521057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161068 RMS 0.000334288 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= -2.91D-04 DEPred=-4.47D-04 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 8.4853D-01 7.1193D-01 Trust test= 6.51D-01 RLast= 2.37D-01 DXMaxT set to 7.12D-01 ITU= 1 1 0 Eigenvalues --- 0.00224 0.00231 0.00321 0.00383 0.00699 Eigenvalues --- 0.01578 0.01843 0.02193 0.02661 0.02887 Eigenvalues --- 0.03537 0.03716 0.04006 0.04251 0.04349 Eigenvalues --- 0.04555 0.05021 0.05120 0.05130 0.05172 Eigenvalues --- 0.05232 0.05494 0.05537 0.05583 0.05632 Eigenvalues --- 0.05641 0.05987 0.06167 0.06620 0.06716 Eigenvalues --- 0.06835 0.07011 0.07648 0.07990 0.09034 Eigenvalues --- 0.09155 0.10550 0.11076 0.12587 0.13461 Eigenvalues --- 0.15500 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16035 0.16092 Eigenvalues --- 0.17250 0.21339 0.23417 0.25020 0.25601 Eigenvalues --- 0.25863 0.27800 0.27948 0.28161 0.28232 Eigenvalues --- 0.29490 0.30091 0.31719 0.31997 0.32023 Eigenvalues --- 0.32056 0.32077 0.32114 0.32162 0.32205 Eigenvalues --- 0.32216 0.32222 0.32233 0.32262 0.32274 Eigenvalues --- 0.32347 0.32506 0.32731 0.33600 0.44519 Eigenvalues --- 0.59357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.62801719D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79697 0.20303 Iteration 1 RMS(Cart)= 0.01548752 RMS(Int)= 0.00016320 Iteration 2 RMS(Cart)= 0.00018809 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91095 -0.00058 -0.00264 0.00310 0.00046 2.91141 R2 2.93258 0.00043 0.00095 -0.00210 -0.00116 2.93142 R3 2.06485 0.00031 0.00112 -0.00143 -0.00031 2.06454 R4 2.68397 -0.00074 0.00007 -0.00154 -0.00147 2.68250 R5 2.91237 -0.00043 -0.00263 0.00425 0.00162 2.91399 R6 2.94129 0.00086 -0.00116 0.00565 0.00448 2.94577 R7 2.85671 0.00048 0.00156 -0.00192 -0.00035 2.85636 R8 2.92935 0.00035 0.00109 0.00047 0.00157 2.93092 R9 2.05083 0.00116 0.00134 0.00022 0.00156 2.05239 R10 2.05785 0.00064 0.00084 -0.00004 0.00080 2.05865 R11 2.90811 -0.00052 -0.00059 0.00079 0.00020 2.90831 R12 2.05676 0.00063 0.00072 0.00021 0.00093 2.05769 R13 2.05629 0.00063 0.00123 -0.00089 0.00035 2.05664 R14 2.90485 0.00002 -0.00064 0.00169 0.00105 2.90590 R15 2.92876 -0.00046 -0.00165 0.00055 -0.00110 2.92766 R16 2.05679 0.00103 0.00175 -0.00097 0.00078 2.05757 R17 2.05810 0.00053 0.00024 0.00098 0.00121 2.05931 R18 2.05695 0.00084 0.00161 -0.00114 0.00046 2.05741 R19 2.88974 0.00041 -0.00127 0.00391 0.00264 2.89238 R20 2.88497 -0.00009 -0.00150 0.00301 0.00151 2.88648 R21 2.06146 0.00063 0.00066 0.00029 0.00095 2.06241 R22 2.06117 0.00059 0.00074 0.00004 0.00078 2.06196 R23 2.05414 0.00011 0.00102 -0.00172 -0.00071 2.05343 R24 2.06180 0.00068 0.00060 0.00055 0.00115 2.06295 R25 2.05252 0.00094 0.00140 -0.00052 0.00088 2.05340 R26 2.06122 0.00052 0.00073 -0.00011 0.00062 2.06184 R27 2.06227 0.00059 0.00076 -0.00001 0.00075 2.06302 R28 2.06086 0.00059 0.00068 0.00015 0.00083 2.06169 R29 2.05920 0.00080 0.00089 0.00024 0.00113 2.06033 R30 1.81355 -0.00073 -0.00074 0.00048 -0.00026 1.81329 A1 1.80863 -0.00004 0.00015 -0.00059 -0.00042 1.80820 A2 1.90920 -0.00012 -0.00004 -0.00132 -0.00136 1.90784 A3 1.91807 -0.00020 -0.00122 0.00009 -0.00115 1.91691 A4 1.93413 0.00002 0.00079 0.00233 0.00311 1.93724 A5 1.99805 0.00022 -0.00023 -0.00075 -0.00097 1.99708 A6 1.89349 0.00009 0.00049 0.00014 0.00064 1.89413 A7 1.86405 -0.00019 -0.00087 -0.00606 -0.00692 1.85713 A8 1.76498 0.00011 0.00167 0.00564 0.00731 1.77229 A9 1.97991 -0.00010 0.00039 -0.00053 -0.00016 1.97974 A10 1.78312 -0.00042 -0.00160 -0.00243 -0.00401 1.77911 A11 1.99485 0.00013 -0.00022 0.00114 0.00092 1.99577 A12 2.05005 0.00040 0.00052 0.00186 0.00239 2.05244 A13 1.81356 0.00014 -0.00015 -0.00026 -0.00040 1.81316 A14 1.93949 -0.00040 0.00085 -0.00621 -0.00535 1.93414 A15 1.92005 -0.00001 -0.00053 0.00174 0.00120 1.92125 A16 1.97036 0.00005 0.00132 -0.00332 -0.00203 1.96834 A17 1.94843 -0.00003 0.00078 -0.00013 0.00066 1.94909 A18 1.87261 0.00024 -0.00218 0.00776 0.00558 1.87820 A19 1.79309 0.00012 0.00077 0.00004 0.00082 1.79391 A20 1.95933 0.00005 0.00103 -0.00052 0.00051 1.95984 A21 1.95062 -0.00006 0.00078 -0.00333 -0.00257 1.94806 A22 1.94086 -0.00004 -0.00032 0.00098 0.00066 1.94152 A23 1.95024 -0.00018 -0.00106 -0.00052 -0.00157 1.94867 A24 1.87117 0.00010 -0.00114 0.00312 0.00200 1.87317 A25 1.86351 -0.00022 0.00038 0.00164 0.00203 1.86553 A26 1.79257 -0.00005 -0.00117 -0.00261 -0.00378 1.78880 A27 1.99253 0.00001 -0.00018 0.00280 0.00261 1.99514 A28 1.78756 -0.00018 -0.00215 0.00351 0.00137 1.78893 A29 1.99494 0.00040 0.00020 0.00056 0.00075 1.99569 A30 2.00932 -0.00003 0.00254 -0.00581 -0.00327 2.00606 A31 1.79704 0.00025 0.00057 0.00148 0.00206 1.79910 A32 1.92624 -0.00030 0.00281 -0.01052 -0.00773 1.91851 A33 1.94793 0.00002 0.00148 -0.00140 0.00006 1.94799 A34 1.95963 -0.00045 -0.00167 -0.00263 -0.00430 1.95533 A35 1.95291 0.00023 -0.00142 0.00702 0.00559 1.95851 A36 1.88064 0.00023 -0.00160 0.00536 0.00380 1.88444 A37 1.62952 0.00029 0.00205 -0.00165 0.00038 1.62990 A38 1.99693 0.00046 0.00103 0.00688 0.00790 2.00483 A39 1.99271 -0.00059 0.00032 -0.00794 -0.00762 1.98509 A40 1.99158 -0.00045 -0.00157 0.00126 -0.00031 1.99127 A41 1.98512 0.00000 -0.00165 0.00048 -0.00118 1.98394 A42 1.86600 0.00025 -0.00009 0.00071 0.00065 1.86664 A43 1.91716 -0.00007 0.00002 -0.00107 -0.00105 1.91611 A44 1.92571 -0.00021 0.00057 -0.00197 -0.00140 1.92431 A45 1.99117 0.00017 0.00078 -0.00026 0.00052 1.99169 A46 1.87354 0.00001 0.00078 -0.00256 -0.00179 1.87175 A47 1.87585 -0.00010 -0.00110 0.00133 0.00023 1.87608 A48 1.87603 0.00020 -0.00109 0.00454 0.00345 1.87948 A49 1.91437 0.00019 0.00016 0.00105 0.00121 1.91558 A50 1.98372 -0.00042 0.00111 -0.00430 -0.00319 1.98053 A51 1.93064 -0.00039 0.00010 -0.00255 -0.00245 1.92819 A52 1.87788 0.00022 -0.00114 0.00419 0.00305 1.88093 A53 1.87338 0.00008 0.00106 -0.00190 -0.00084 1.87255 A54 1.87986 0.00036 -0.00133 0.00379 0.00246 1.88232 A55 1.94269 0.00003 0.00016 -0.00028 -0.00012 1.94257 A56 1.93846 0.00008 -0.00022 0.00093 0.00071 1.93917 A57 1.92170 0.00006 0.00125 -0.00228 -0.00103 1.92066 A58 1.88963 -0.00006 -0.00058 0.00083 0.00026 1.88989 A59 1.88387 -0.00007 -0.00031 0.00018 -0.00013 1.88374 A60 1.88561 -0.00005 -0.00035 0.00067 0.00032 1.88593 A61 1.89701 -0.00016 -0.00024 -0.00037 -0.00060 1.89641 D1 1.21500 0.00021 0.00613 0.00574 0.01187 1.22686 D2 -0.64348 0.00068 0.00749 0.00806 0.01557 -0.62791 D3 -2.85465 0.00017 0.00545 0.00220 0.00766 -2.84699 D4 -3.00471 0.00016 0.00710 0.00751 0.01461 -2.99010 D5 1.42000 0.00063 0.00847 0.00983 0.01831 1.43831 D6 -0.79117 0.00012 0.00643 0.00396 0.01040 -0.78077 D7 -0.92765 0.00008 0.00694 0.00692 0.01386 -0.91378 D8 -2.78613 0.00055 0.00831 0.00925 0.01757 -2.76856 D9 1.28589 0.00004 0.00627 0.00338 0.00966 1.29555 D10 0.02977 -0.00037 -0.00758 -0.00618 -0.01373 0.01603 D11 -2.06510 0.00016 -0.00730 0.00112 -0.00618 -2.07128 D12 2.12732 0.00006 -0.00818 0.00232 -0.00584 2.12148 D13 -2.01635 -0.00022 -0.00798 -0.00540 -0.01336 -2.02972 D14 2.17197 0.00032 -0.00771 0.00191 -0.00581 2.16616 D15 0.08120 0.00022 -0.00858 0.00311 -0.00547 0.07573 D16 2.11858 -0.00053 -0.00909 -0.00687 -0.01594 2.10263 D17 0.02371 0.00001 -0.00882 0.00044 -0.00839 0.01532 D18 -2.06705 -0.00009 -0.00970 0.00164 -0.00805 -2.07511 D19 -2.94355 -0.00006 0.00165 -0.00949 -0.00784 -2.95139 D20 1.31314 -0.00001 0.00243 -0.00834 -0.00591 1.30723 D21 -0.85688 -0.00028 0.00117 -0.01096 -0.00979 -0.86667 D22 -1.24795 -0.00002 0.00206 -0.00589 -0.00384 -1.25180 D23 0.87594 -0.00008 0.00400 -0.01331 -0.00931 0.86663 D24 2.94723 -0.00005 0.00149 -0.00646 -0.00498 2.94225 D25 0.59759 -0.00011 0.00302 -0.00254 0.00049 0.59808 D26 2.72148 -0.00018 0.00496 -0.00996 -0.00498 2.71651 D27 -1.49042 -0.00014 0.00245 -0.00310 -0.00064 -1.49106 D28 2.83061 0.00017 0.00237 -0.00127 0.00111 2.83172 D29 -1.32868 0.00010 0.00432 -0.00869 -0.00436 -1.33304 D30 0.74261 0.00014 0.00180 -0.00183 -0.00003 0.74258 D31 0.97654 -0.00026 -0.00297 -0.00791 -0.01088 0.96567 D32 -1.09041 -0.00004 -0.00264 -0.01059 -0.01323 -1.10365 D33 3.03484 -0.00028 -0.00365 -0.01066 -0.01431 3.02053 D34 -0.94518 0.00004 -0.00208 -0.00247 -0.00455 -0.94972 D35 -3.01213 0.00025 -0.00175 -0.00515 -0.00690 -3.01904 D36 1.11312 0.00002 -0.00276 -0.00522 -0.00798 1.10514 D37 3.14062 -0.00006 -0.00087 -0.00321 -0.00406 3.13656 D38 1.07367 0.00015 -0.00053 -0.00589 -0.00642 1.06725 D39 -1.08427 -0.00008 -0.00154 -0.00597 -0.00749 -1.09176 D40 1.02839 0.00026 -0.00235 0.02672 0.02437 1.05275 D41 3.13529 0.00025 -0.00313 0.02822 0.02510 -3.12280 D42 -1.06002 0.00028 -0.00289 0.02817 0.02528 -1.03474 D43 -3.11188 0.00003 -0.00339 0.01896 0.01557 -3.09631 D44 -1.00497 0.00002 -0.00416 0.02046 0.01630 -0.98868 D45 1.08290 0.00005 -0.00392 0.02041 0.01648 1.09938 D46 -1.02304 -0.00011 -0.00536 0.01807 0.01271 -1.01033 D47 1.08386 -0.00012 -0.00614 0.01958 0.01344 1.09730 D48 -3.11145 -0.00009 -0.00590 0.01952 0.01363 -3.09783 D49 0.01549 -0.00021 -0.00422 0.00568 0.00148 0.01697 D50 2.10204 -0.00016 -0.00362 0.00661 0.00300 2.10504 D51 -2.07789 -0.00004 -0.00381 0.00791 0.00411 -2.07378 D52 -2.08771 0.00016 -0.00587 0.01515 0.00928 -2.07844 D53 -0.00117 0.00021 -0.00527 0.01607 0.01080 0.00964 D54 2.10209 0.00033 -0.00546 0.01737 0.01191 2.11400 D55 2.08409 -0.00016 -0.00455 0.00753 0.00299 2.08708 D56 -2.11255 -0.00011 -0.00395 0.00846 0.00451 -2.10804 D57 -0.00930 0.00001 -0.00414 0.00976 0.00562 -0.00367 D58 1.24522 -0.00019 0.00131 -0.00494 -0.00361 1.24160 D59 -0.62840 0.00010 0.00398 -0.00831 -0.00432 -0.63273 D60 -2.81576 0.00017 0.00175 -0.00088 0.00088 -2.81488 D61 -0.85412 -0.00030 -0.00020 -0.00482 -0.00502 -0.85914 D62 -2.72774 0.00000 0.00247 -0.00819 -0.00572 -2.73347 D63 1.36808 0.00006 0.00024 -0.00076 -0.00052 1.36757 D64 -2.94432 -0.00027 0.00216 -0.00911 -0.00694 -2.95126 D65 1.46524 0.00002 0.00483 -0.01248 -0.00764 1.45760 D66 -0.72211 0.00009 0.00260 -0.00505 -0.00244 -0.72455 D67 -1.27760 0.00043 0.00682 0.00420 0.01103 -1.26658 D68 0.79410 0.00000 0.00967 -0.00867 0.00102 0.79511 D69 2.91146 0.00014 0.00544 0.00149 0.00691 2.91837 D70 0.59957 0.00023 0.00484 0.00323 0.00809 0.60766 D71 2.67127 -0.00019 0.00769 -0.00964 -0.00192 2.66935 D72 -1.49455 -0.00005 0.00346 0.00052 0.00397 -1.49058 D73 2.78480 0.00030 0.00660 -0.00118 0.00543 2.79023 D74 -1.42669 -0.00013 0.00946 -0.01405 -0.00458 -1.43127 D75 0.69067 0.00001 0.00522 -0.00390 0.00131 0.69199 D76 0.96398 -0.00005 -0.00118 0.00675 0.00556 0.96954 D77 3.03537 0.00050 0.00060 0.01409 0.01468 3.05005 D78 -1.10064 0.00047 -0.00212 0.01648 0.01435 -1.08629 D79 -0.96710 0.00026 -0.00054 0.00469 0.00415 -0.96295 D80 1.10429 0.00081 0.00124 0.01203 0.01327 1.11756 D81 -3.03172 0.00078 -0.00148 0.01442 0.01294 -3.01877 D82 3.14034 -0.00009 -0.00074 0.00489 0.00416 -3.13869 D83 -1.07146 0.00046 0.00104 0.01223 0.01328 -1.05818 D84 1.07572 0.00043 -0.00167 0.01462 0.01295 1.08867 D85 2.99534 0.00034 -0.00134 0.04113 0.03979 3.03513 D86 -1.22573 0.00018 -0.00002 0.03612 0.03610 -1.18963 D87 0.88808 0.00040 -0.00047 0.04038 0.03991 0.92800 D88 1.14724 -0.00003 -0.00355 0.03834 0.03478 1.18202 D89 -3.07383 -0.00019 -0.00224 0.03334 0.03109 -3.04273 D90 -0.96001 0.00003 -0.00268 0.03759 0.03490 -0.92511 D91 -1.06338 0.00009 -0.00023 0.03626 0.03603 -1.02735 D92 0.99873 -0.00007 0.00108 0.03126 0.03234 1.03107 D93 3.11255 0.00016 0.00064 0.03551 0.03615 -3.13449 D94 -3.00629 0.00007 0.00345 -0.00725 -0.00381 -3.01010 D95 -0.90351 0.00020 0.00286 -0.00403 -0.00118 -0.90469 D96 1.21370 0.00008 0.00198 -0.00402 -0.00204 1.21167 D97 -1.16450 0.00009 0.00520 -0.01363 -0.00843 -1.17293 D98 0.93827 0.00022 0.00460 -0.01040 -0.00580 0.93248 D99 3.05549 0.00010 0.00373 -0.01039 -0.00666 3.04883 D100 1.04996 -0.00031 0.00194 -0.01110 -0.00916 1.04080 D101 -3.13045 -0.00018 0.00134 -0.00787 -0.00653 -3.13698 D102 -1.01324 -0.00030 0.00047 -0.00786 -0.00739 -1.02063 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.100658 0.001800 NO RMS Displacement 0.015476 0.001200 NO Predicted change in Energy=-1.154709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003452 -0.008183 0.018464 2 6 0 -0.015546 0.001705 1.559036 3 6 0 1.460089 -0.015657 2.006275 4 6 0 1.933645 -1.454096 1.671365 5 6 0 0.678737 -2.088847 1.046183 6 6 0 0.488328 -1.436723 -0.333352 7 1 0 1.422572 -1.380852 -0.891562 8 1 0 -0.236825 -1.971219 -0.944748 9 6 0 -0.465909 -1.456420 1.876848 10 6 0 -1.869080 -1.818524 1.384227 11 1 0 -2.056990 -2.880400 1.552211 12 1 0 -2.621755 -1.263903 1.946777 13 1 0 -2.033784 -1.620711 0.328524 14 6 0 -0.411333 -1.806782 3.362578 15 1 0 -0.608605 -2.871903 3.497985 16 1 0 0.547009 -1.585665 3.824543 17 1 0 -1.180898 -1.262102 3.911704 18 1 0 0.687354 -3.177522 1.030668 19 1 0 2.769176 -1.461791 0.973161 20 1 0 2.252165 -1.989309 2.563858 21 1 0 2.030596 0.747049 1.484387 22 1 0 1.529994 0.192760 3.073256 23 6 0 -0.831542 1.130322 2.146463 24 1 0 -1.875836 1.068941 1.834214 25 1 0 -0.798741 1.112678 3.236828 26 1 0 -0.437054 2.090129 1.812002 27 1 0 -1.017592 0.158965 -0.351874 28 8 0 0.830251 1.034842 -0.463281 29 1 0 0.694241 1.124544 -1.408900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540652 0.000000 3 C 2.468481 1.542019 0.000000 4 C 2.928326 2.435430 1.550976 0.000000 5 C 2.418833 2.261737 2.414623 1.539011 0.000000 6 C 1.551241 2.429835 2.904755 2.471464 1.537738 7 H 2.178512 3.159918 3.203534 2.614413 2.193035 8 H 2.199034 3.195361 3.925848 3.438373 2.194516 9 C 2.401010 1.558833 2.408738 2.408337 1.549252 10 C 2.936530 2.603725 3.836749 3.830924 2.584322 11 H 3.849550 3.531865 4.558813 4.239542 2.892546 12 H 3.485791 2.923086 4.268853 4.567679 3.519211 13 H 2.611252 2.866999 4.195020 4.191835 2.844636 14 C 3.818956 2.584576 2.924022 2.912647 2.575558 15 H 4.546886 3.516940 3.829208 3.436533 2.877805 16 H 4.156644 2.822894 2.569968 2.564419 2.826628 17 H 4.256291 2.913812 3.486990 3.841401 3.514678 18 H 3.398012 3.298595 3.397988 2.221246 1.088820 19 H 3.272902 3.199961 2.207338 1.088880 2.183682 20 H 3.935949 3.180615 2.198542 1.088325 2.188360 21 H 2.618522 2.178946 1.086078 2.211198 3.172042 22 H 3.423972 2.172109 1.089391 2.200083 3.168500 23 C 2.551530 1.511521 2.566026 3.814602 3.722178 24 H 2.821873 2.162266 3.512029 4.572131 4.137446 25 H 3.499525 2.159314 2.808863 4.062626 4.151099 26 H 2.794227 2.145501 2.840991 4.266324 4.392643 27 H 1.092506 2.163424 3.424947 3.924953 3.144003 28 O 1.419520 2.423326 2.756620 3.459625 3.472588 29 H 1.951208 3.251648 3.681033 4.203991 4.043953 6 7 8 9 10 6 C 0.000000 7 H 1.089739 0.000000 8 H 1.088733 1.762090 0.000000 9 C 2.407476 3.352039 2.877308 0.000000 10 C 2.941636 4.025636 2.848104 1.530583 0.000000 11 H 3.481120 4.508661 3.220934 2.159779 1.091380 12 H 3.860242 4.942310 3.814328 2.165554 1.091140 13 H 2.613998 3.673220 2.230054 2.209645 1.086630 14 C 3.821810 4.652132 4.313995 1.527457 2.457446 15 H 4.235818 5.061328 4.548333 2.156859 2.677010 16 H 4.160975 4.801062 4.848627 2.199141 3.441926 17 H 4.564790 5.464753 4.997924 2.165550 2.677936 18 H 2.220483 2.731948 2.492297 2.237907 2.916716 19 H 2.628663 2.301540 3.601935 3.358936 4.670080 20 H 3.436611 3.605325 4.301827 2.853748 4.290146 21 H 3.232897 3.246966 4.293120 3.352885 4.669012 22 H 3.917303 4.267034 4.893752 2.852160 4.295554 23 C 3.805425 4.540553 4.419143 2.626330 3.217636 24 H 4.070131 4.930602 4.433007 2.892604 2.922325 25 H 4.571890 5.309946 5.226064 2.925848 3.629008 26 H 4.230551 4.776524 4.912668 3.547259 4.184645 27 H 2.194165 2.935422 2.344948 2.807316 2.765780 28 O 2.498485 2.523856 3.225967 3.655492 4.340664 29 H 2.785551 2.659909 3.265895 4.336296 4.799356 11 12 13 14 15 11 H 0.000000 12 H 1.757186 0.000000 13 H 1.756350 1.758341 0.000000 14 C 2.671755 2.680518 3.445642 0.000000 15 H 2.425681 3.007438 3.693521 1.091666 0.000000 16 H 3.690616 3.697377 4.345557 1.086611 1.759685 17 H 2.992262 2.436598 3.700701 1.091076 1.757881 18 H 2.809219 3.930826 3.212671 2.919562 2.803670 19 H 5.063559 5.481717 4.848633 3.992990 4.446634 20 H 4.515118 4.966094 4.847880 2.786662 3.136171 21 H 5.465469 5.089411 4.843707 4.001584 4.910884 22 H 4.962293 4.541788 4.850025 2.801897 3.761139 23 C 4.235652 2.996173 3.509768 3.206570 4.230144 24 H 3.963538 2.451780 3.086467 3.570777 4.461419 25 H 4.512848 3.261249 4.177915 2.947735 3.997654 26 H 5.234295 4.005073 4.303555 4.194146 5.243447 27 H 3.734117 3.143515 2.159360 4.246041 4.916792 28 O 5.265690 4.796765 3.985174 4.924790 5.746703 29 H 5.690082 5.287824 4.242310 5.708062 6.461155 16 17 18 19 20 16 H 0.000000 17 H 1.760101 0.000000 18 H 3.218609 3.931866 0.000000 19 H 3.617146 4.927271 2.698337 0.000000 20 H 2.158659 3.759181 2.492219 1.753822 0.000000 21 H 3.622004 4.499139 4.172820 2.384498 2.949916 22 H 2.166446 3.188817 4.030014 2.946780 2.354239 23 C 3.477490 2.993629 4.702081 4.589211 4.406309 24 H 4.108347 3.198853 5.024746 5.359305 5.188994 25 H 3.072052 2.498215 5.047914 4.947940 4.402640 26 H 4.304667 4.024860 5.442695 4.857953 4.943582 27 H 4.788963 4.497131 3.993796 4.326913 4.879332 28 O 5.033161 5.334900 4.471724 3.472171 4.508980 29 H 5.895408 6.125443 4.945636 4.082732 5.282614 21 22 23 24 25 21 H 0.000000 22 H 1.755660 0.000000 23 C 2.962613 2.704592 0.000000 24 H 3.935252 3.728618 1.091704 0.000000 25 H 3.348116 2.509185 1.091001 1.769003 0.000000 26 H 2.828515 3.009991 1.090282 1.764486 1.765321 27 H 3.606820 4.268823 2.686975 2.518654 3.719710 28 O 2.305876 3.702139 3.095389 3.550007 4.043573 29 H 3.209277 4.653647 3.868935 4.138379 4.879746 26 27 28 29 26 H 0.000000 27 H 2.957833 0.000000 28 O 2.810090 2.047949 0.000000 29 H 3.547731 2.231596 0.959552 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 -1.267618 0.275340 0.687216 2 6 0 -0.186091 0.656932 -0.341519 3 6 0 -0.426547 -0.233905 -1.576999 4 6 0 0.018848 -1.644607 -1.111089 5 6 0 0.440555 -1.403554 0.349258 6 6 0 -0.847019 -1.144564 1.149080 7 1 0 -1.630700 -1.861571 0.905610 8 1 0 -0.678627 -1.183109 2.224020 9 6 0 1.083770 0.004363 0.284234 10 6 0 1.492018 0.568294 1.647319 11 1 0 2.318538 -0.015532 2.056126 12 1 0 1.843284 1.595877 1.541153 13 1 0 0.694518 0.566626 2.385394 14 6 0 2.317142 0.074222 -0.614120 15 1 0 3.126295 -0.513395 -0.176270 16 1 0 2.142234 -0.299551 -1.619318 17 1 0 2.671399 1.102873 -0.696743 18 1 0 1.078885 -2.181130 0.765716 19 1 0 -0.787319 -2.373881 -1.173653 20 1 0 0.844950 -2.022503 -1.710423 21 1 0 -1.469042 -0.200754 -1.879771 22 1 0 0.171704 0.120347 -2.415673 23 6 0 -0.137131 2.137694 -0.640919 24 1 0 0.080186 2.717167 0.258415 25 1 0 0.627265 2.362776 -1.386117 26 1 0 -1.098608 2.472002 -1.031450 27 1 0 -1.239656 0.982107 1.519843 28 8 0 -2.550728 0.340142 0.083505 29 1 0 -3.217045 0.269233 0.770334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4984882 1.1266754 1.0570294 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.5391520658 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 582 RedAO= T EigKep= 7.62D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567381/Gau-32592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.007614 -0.003659 0.001316 Ang= -0.98 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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(RM062X) = -467.083451981 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0061 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000083956 -0.000263978 0.000815444 2 6 0.000199168 -0.000152652 0.000147234 3 6 -0.000408225 -0.000288048 0.000131538 4 6 -0.000445814 0.000132790 -0.000852544 5 6 0.000070420 0.000208518 0.000378860 6 6 0.000065112 0.000361026 0.000726429 7 1 0.000293318 -0.000326065 -0.000004712 8 1 -0.000164535 -0.000429227 -0.000217298 9 6 0.000117420 0.000330909 -0.001029923 10 6 0.001004354 0.000429904 0.000461388 11 1 0.000104140 -0.000256585 0.000002226 12 1 -0.000269776 0.000203721 0.000134009 13 1 0.000104303 0.000320567 -0.000868688 14 6 -0.000040054 0.000047820 -0.000397350 15 1 0.000060995 -0.000251666 0.000055954 16 1 -0.000060601 0.000026470 0.000358802 17 1 -0.000303334 0.000269210 0.000070808 18 1 0.000141403 -0.000735961 -0.000122514 19 1 0.000289062 -0.000065022 -0.000114409 20 1 0.000129514 -0.000391303 0.000148899 21 1 0.000215738 0.000305133 -0.000018828 22 1 0.000113730 0.000183041 0.000145877 23 6 0.000128435 -0.000063018 -0.000054290 24 1 -0.000319251 0.000012740 -0.000038945 25 1 -0.000042215 0.000087058 0.000275297 26 1 0.000094408 0.000422099 -0.000071045 27 1 -0.000880887 0.000012003 -0.000030055 28 8 -0.000434532 0.000048451 -0.000474843 29 1 0.000153745 -0.000177933 0.000442677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029923 RMS 0.000346913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000947815 RMS 0.000249039 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= -5.71D-05 DEPred=-1.15D-04 R= 4.95D-01 Trust test= 4.95D-01 RLast= 1.47D-01 DXMaxT set to 7.12D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00206 0.00236 0.00311 0.00370 0.00723 Eigenvalues --- 0.01533 0.02099 0.02590 0.02757 0.02926 Eigenvalues --- 0.03536 0.03623 0.04084 0.04187 0.04390 Eigenvalues --- 0.04853 0.05125 0.05132 0.05158 0.05217 Eigenvalues --- 0.05293 0.05491 0.05539 0.05634 0.05645 Eigenvalues --- 0.05678 0.05972 0.06192 0.06710 0.06830 Eigenvalues --- 0.06840 0.07006 0.07694 0.07994 0.08924 Eigenvalues --- 0.09098 0.10578 0.11056 0.12360 0.13645 Eigenvalues --- 0.15459 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16074 0.16410 Eigenvalues --- 0.17232 0.21932 0.23500 0.25102 0.25669 Eigenvalues --- 0.25985 0.27861 0.27995 0.28155 0.28727 Eigenvalues --- 0.29475 0.30736 0.31947 0.32015 0.32055 Eigenvalues --- 0.32066 0.32110 0.32118 0.32185 0.32206 Eigenvalues --- 0.32221 0.32232 0.32245 0.32261 0.32274 Eigenvalues --- 0.32456 0.32532 0.33100 0.34064 0.44362 Eigenvalues --- 0.59416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.88432182D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62960 0.31153 0.05886 Iteration 1 RMS(Cart)= 0.00844768 RMS(Int)= 0.00002803 Iteration 2 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91141 -0.00060 -0.00093 -0.00007 -0.00100 2.91041 R2 2.93142 0.00018 0.00070 0.00078 0.00148 2.93290 R3 2.06454 0.00083 0.00044 0.00111 0.00155 2.06609 R4 2.68250 -0.00025 0.00056 -0.00129 -0.00072 2.68178 R5 2.91399 0.00014 -0.00136 0.00206 0.00070 2.91469 R6 2.94577 -0.00064 -0.00200 0.00108 -0.00092 2.94484 R7 2.85636 0.00046 0.00058 0.00037 0.00095 2.85731 R8 2.93092 0.00061 -0.00026 0.00080 0.00053 2.93145 R9 2.05239 0.00034 -0.00019 0.00132 0.00113 2.05352 R10 2.05865 0.00018 -0.00005 0.00066 0.00061 2.05926 R11 2.90831 -0.00035 -0.00024 -0.00123 -0.00148 2.90683 R12 2.05769 0.00030 -0.00014 0.00099 0.00085 2.05854 R13 2.05664 0.00035 0.00023 0.00059 0.00082 2.05746 R14 2.90590 -0.00072 -0.00058 -0.00044 -0.00102 2.90489 R15 2.92766 -0.00015 -0.00007 -0.00016 -0.00022 2.92744 R16 2.05757 0.00074 0.00022 0.00149 0.00170 2.05928 R17 2.05931 0.00023 -0.00038 0.00115 0.00077 2.06008 R18 2.05741 0.00044 0.00029 0.00077 0.00106 2.05847 R19 2.89238 -0.00095 -0.00135 -0.00005 -0.00139 2.89099 R20 2.88648 0.00005 -0.00099 0.00140 0.00040 2.88688 R21 2.06241 0.00023 -0.00016 0.00089 0.00073 2.06314 R22 2.06196 0.00036 -0.00008 0.00100 0.00092 2.06288 R23 2.05343 0.00088 0.00056 0.00094 0.00150 2.05493 R24 2.06295 0.00025 -0.00025 0.00105 0.00080 2.06375 R25 2.05340 0.00011 0.00008 0.00045 0.00053 2.05393 R26 2.06184 0.00038 -0.00002 0.00092 0.00091 2.06274 R27 2.06302 0.00031 -0.00006 0.00089 0.00083 2.06385 R28 2.06169 0.00028 -0.00011 0.00089 0.00078 2.06248 R29 2.06033 0.00042 -0.00016 0.00130 0.00114 2.06148 R30 1.81329 -0.00048 -0.00012 -0.00048 -0.00060 1.81269 A1 1.80820 0.00006 0.00020 -0.00008 0.00013 1.80834 A2 1.90784 -0.00012 0.00049 -0.00234 -0.00185 1.90599 A3 1.91691 0.00007 0.00007 0.00037 0.00043 1.91735 A4 1.93724 0.00006 -0.00092 0.00142 0.00049 1.93773 A5 1.99708 -0.00009 0.00029 -0.00004 0.00026 1.99735 A6 1.89413 0.00001 -0.00009 0.00048 0.00038 1.89451 A7 1.85713 0.00024 0.00231 -0.00043 0.00189 1.85902 A8 1.77229 -0.00039 -0.00222 -0.00368 -0.00589 1.76640 A9 1.97974 -0.00005 0.00018 -0.00013 0.00004 1.97978 A10 1.77911 0.00001 0.00102 0.00082 0.00183 1.78094 A11 1.99577 -0.00003 -0.00040 0.00069 0.00029 1.99606 A12 2.05244 0.00021 -0.00073 0.00223 0.00150 2.05394 A13 1.81316 -0.00012 0.00010 0.00083 0.00094 1.81410 A14 1.93414 0.00007 0.00223 -0.00362 -0.00138 1.93276 A15 1.92125 0.00006 -0.00060 0.00095 0.00035 1.92160 A16 1.96834 0.00000 0.00113 -0.00152 -0.00038 1.96796 A17 1.94909 0.00013 -0.00002 0.00035 0.00033 1.94942 A18 1.87820 -0.00012 -0.00270 0.00284 0.00014 1.87834 A19 1.79391 0.00001 -0.00008 0.00033 0.00025 1.79416 A20 1.95984 0.00008 0.00011 0.00030 0.00041 1.96025 A21 1.94806 0.00007 0.00118 -0.00055 0.00062 1.94868 A22 1.94152 0.00003 -0.00033 0.00059 0.00025 1.94177 A23 1.94867 -0.00013 0.00027 -0.00160 -0.00132 1.94734 A24 1.87317 -0.00006 -0.00107 0.00086 -0.00021 1.87295 A25 1.86553 0.00019 -0.00064 -0.00081 -0.00144 1.86410 A26 1.78880 0.00006 0.00106 0.00169 0.00275 1.79155 A27 1.99514 -0.00002 -0.00102 0.00200 0.00099 1.99613 A28 1.78893 -0.00041 -0.00113 -0.00278 -0.00391 1.78502 A29 1.99569 -0.00013 -0.00022 0.00045 0.00023 1.99592 A30 2.00606 0.00029 0.00195 -0.00091 0.00103 2.00709 A31 1.79910 0.00006 -0.00060 0.00135 0.00076 1.79986 A32 1.91851 0.00024 0.00368 -0.00349 0.00019 1.91870 A33 1.94799 0.00004 0.00041 0.00042 0.00083 1.94882 A34 1.95533 -0.00011 0.00111 -0.00333 -0.00221 1.95312 A35 1.95851 -0.00019 -0.00248 0.00244 -0.00005 1.95846 A36 1.88444 -0.00002 -0.00187 0.00233 0.00047 1.88491 A37 1.62990 0.00040 0.00045 0.00184 0.00229 1.63219 A38 2.00483 -0.00035 -0.00263 0.00002 -0.00261 2.00223 A39 1.98509 -0.00013 0.00292 -0.00319 -0.00028 1.98481 A40 1.99127 -0.00027 -0.00034 -0.00326 -0.00359 1.98767 A41 1.98394 0.00001 -0.00004 0.00362 0.00358 1.98752 A42 1.86664 0.00030 -0.00027 0.00092 0.00066 1.86730 A43 1.91611 -0.00010 0.00040 -0.00096 -0.00056 1.91555 A44 1.92431 0.00015 0.00069 -0.00028 0.00041 1.92472 A45 1.99169 -0.00040 0.00003 -0.00163 -0.00160 1.99010 A46 1.87175 0.00007 0.00089 -0.00047 0.00042 1.87217 A47 1.87608 0.00021 -0.00040 0.00085 0.00044 1.87652 A48 1.87948 0.00009 -0.00159 0.00261 0.00102 1.88050 A49 1.91558 0.00001 -0.00040 0.00088 0.00048 1.91605 A50 1.98053 0.00049 0.00150 -0.00033 0.00118 1.98171 A51 1.92819 -0.00031 0.00094 -0.00296 -0.00202 1.92616 A52 1.88093 -0.00019 -0.00146 0.00192 0.00046 1.88139 A53 1.87255 0.00010 0.00062 -0.00063 -0.00001 1.87254 A54 1.88232 -0.00013 -0.00130 0.00121 -0.00009 1.88223 A55 1.94257 0.00004 0.00009 0.00005 0.00014 1.94271 A56 1.93917 0.00010 -0.00033 0.00081 0.00048 1.93966 A57 1.92066 0.00012 0.00074 -0.00046 0.00029 1.92095 A58 1.88989 -0.00009 -0.00026 -0.00011 -0.00037 1.88951 A59 1.88374 -0.00007 -0.00004 -0.00018 -0.00022 1.88353 A60 1.88593 -0.00011 -0.00022 -0.00014 -0.00036 1.88557 A61 1.89641 -0.00008 0.00016 -0.00061 -0.00045 1.89595 D1 1.22686 -0.00019 -0.00262 -0.00399 -0.00660 1.22026 D2 -0.62791 -0.00012 -0.00359 -0.00341 -0.00699 -0.63490 D3 -2.84699 -0.00008 -0.00126 -0.00352 -0.00477 -2.85175 D4 -2.99010 -0.00013 -0.00335 -0.00348 -0.00683 -2.99693 D5 1.43831 -0.00007 -0.00433 -0.00290 -0.00721 1.43109 D6 -0.78077 -0.00003 -0.00199 -0.00300 -0.00499 -0.78576 D7 -0.91378 -0.00015 -0.00312 -0.00410 -0.00722 -0.92100 D8 -2.76856 -0.00009 -0.00410 -0.00351 -0.00760 -2.77616 D9 1.29555 -0.00004 -0.00176 -0.00362 -0.00538 1.29017 D10 0.01603 0.00009 0.00289 0.00350 0.00641 0.02244 D11 -2.07128 0.00007 0.00017 0.00830 0.00847 -2.06280 D12 2.12148 -0.00008 -0.00021 0.00742 0.00722 2.12870 D13 -2.02972 0.00016 0.00264 0.00562 0.00826 -2.02145 D14 2.16616 0.00015 -0.00008 0.01041 0.01033 2.17649 D15 0.07573 -0.00001 -0.00046 0.00953 0.00907 0.08481 D16 2.10263 0.00016 0.00327 0.00389 0.00716 2.10979 D17 0.01532 0.00015 0.00055 0.00868 0.00923 0.02455 D18 -2.07511 -0.00001 0.00017 0.00780 0.00798 -2.06713 D19 -2.95139 -0.00003 0.00338 -0.00762 -0.00424 -2.95563 D20 1.30723 -0.00009 0.00289 -0.00776 -0.00486 1.30236 D21 -0.86667 -0.00012 0.00397 -0.00996 -0.00600 -0.87266 D22 -1.25180 0.00024 0.00202 -0.00087 0.00115 -1.25065 D23 0.86663 0.00020 0.00461 -0.00408 0.00053 0.86716 D24 2.94225 0.00014 0.00228 -0.00222 0.00006 2.94231 D25 0.59808 -0.00011 0.00069 -0.00469 -0.00400 0.59408 D26 2.71651 -0.00015 0.00328 -0.00790 -0.00462 2.71189 D27 -1.49106 -0.00022 0.00095 -0.00604 -0.00509 -1.49615 D28 2.83172 0.00014 0.00028 -0.00085 -0.00057 2.83115 D29 -1.33304 0.00010 0.00287 -0.00405 -0.00119 -1.33423 D30 0.74258 0.00004 0.00053 -0.00219 -0.00166 0.74092 D31 0.96567 0.00029 0.00317 0.00374 0.00691 0.97258 D32 -1.10365 0.00049 0.00414 0.00644 0.01059 -1.09306 D33 3.02053 0.00048 0.00424 0.00785 0.01209 3.03263 D34 -0.94972 0.00015 0.00108 0.00504 0.00612 -0.94360 D35 -3.01904 0.00035 0.00205 0.00775 0.00980 -3.00923 D36 1.10514 0.00034 0.00215 0.00916 0.01131 1.11645 D37 3.13656 0.00005 0.00125 0.00207 0.00332 3.13988 D38 1.06725 0.00025 0.00222 0.00477 0.00700 1.07424 D39 -1.09176 0.00024 0.00233 0.00619 0.00851 -1.08325 D40 1.05275 -0.00021 -0.00971 0.01222 0.00252 1.05527 D41 -3.12280 -0.00022 -0.01020 0.01267 0.00247 -3.12033 D42 -1.03474 -0.00023 -0.01020 0.01271 0.00251 -1.03223 D43 -3.09631 0.00005 -0.00675 0.01209 0.00535 -3.09096 D44 -0.98868 0.00003 -0.00724 0.01253 0.00529 -0.98338 D45 1.09938 0.00003 -0.00724 0.01258 0.00534 1.10472 D46 -1.01033 0.00021 -0.00626 0.01564 0.00937 -1.00096 D47 1.09730 0.00019 -0.00676 0.01608 0.00932 1.10662 D48 -3.09783 0.00019 -0.00676 0.01613 0.00937 -3.08846 D49 0.01697 -0.00008 -0.00177 0.00237 0.00060 0.01757 D50 2.10504 0.00001 -0.00216 0.00341 0.00125 2.10629 D51 -2.07378 0.00003 -0.00263 0.00433 0.00171 -2.07207 D52 -2.07844 -0.00008 -0.00514 0.00702 0.00188 -2.07656 D53 0.00964 0.00001 -0.00553 0.00806 0.00253 0.01217 D54 2.11400 0.00003 -0.00599 0.00898 0.00299 2.11699 D55 2.08708 -0.00002 -0.00243 0.00416 0.00173 2.08881 D56 -2.10804 0.00007 -0.00282 0.00520 0.00238 -2.10565 D57 -0.00367 0.00009 -0.00328 0.00612 0.00284 -0.00083 D58 1.24160 -0.00001 0.00172 -0.00238 -0.00066 1.24094 D59 -0.63273 0.00036 0.00276 0.00027 0.00303 -0.62969 D60 -2.81488 -0.00003 0.00018 -0.00097 -0.00079 -2.81567 D61 -0.85914 -0.00012 0.00180 -0.00321 -0.00141 -0.86055 D62 -2.73347 0.00024 0.00284 -0.00056 0.00228 -2.73119 D63 1.36757 -0.00015 0.00026 -0.00180 -0.00154 1.36602 D64 -2.95126 0.00002 0.00319 -0.00362 -0.00042 -2.95168 D65 1.45760 0.00038 0.00423 -0.00096 0.00327 1.46087 D66 -0.72455 -0.00001 0.00166 -0.00221 -0.00055 -0.72511 D67 -1.26658 -0.00011 -0.00211 -0.00257 -0.00468 -1.27126 D68 0.79511 0.00015 0.00243 -0.00750 -0.00507 0.79004 D69 2.91837 -0.00010 -0.00098 -0.00512 -0.00611 2.91226 D70 0.60766 -0.00014 -0.00159 -0.00206 -0.00365 0.60401 D71 2.66935 0.00012 0.00294 -0.00699 -0.00404 2.66530 D72 -1.49058 -0.00013 -0.00047 -0.00461 -0.00508 -1.49566 D73 2.79023 -0.00015 -0.00010 -0.00489 -0.00499 2.78524 D74 -1.43127 0.00011 0.00444 -0.00983 -0.00538 -1.43665 D75 0.69199 -0.00014 0.00103 -0.00745 -0.00642 0.68557 D76 0.96954 -0.00015 -0.00240 -0.00259 -0.00499 0.96454 D77 3.05005 -0.00042 -0.00526 -0.00260 -0.00786 3.04219 D78 -1.08629 -0.00022 -0.00593 -0.00103 -0.00696 -1.09325 D79 -0.96295 -0.00024 -0.00170 -0.00138 -0.00307 -0.96602 D80 1.11756 -0.00051 -0.00456 -0.00138 -0.00594 1.11162 D81 -3.01877 -0.00031 -0.00522 0.00019 -0.00504 -3.02381 D82 -3.13869 0.00004 -0.00175 0.00059 -0.00116 -3.13985 D83 -1.05818 -0.00023 -0.00462 0.00059 -0.00403 -1.06221 D84 1.08867 -0.00003 -0.00528 0.00216 -0.00313 1.08554 D85 3.03513 0.00001 -0.01513 0.01772 0.00260 3.03774 D86 -1.18963 0.00013 -0.01338 0.01639 0.00302 -1.18661 D87 0.92800 0.00009 -0.01492 0.01845 0.00353 0.93153 D88 1.18202 -0.00012 -0.01391 0.01740 0.00349 1.18551 D89 -3.04273 0.00001 -0.01217 0.01607 0.00390 -3.03883 D90 -0.92511 -0.00004 -0.01371 0.01812 0.00441 -0.92069 D91 -1.02735 -0.00017 -0.01341 0.01427 0.00085 -1.02650 D92 1.03107 -0.00005 -0.01167 0.01294 0.00127 1.03234 D93 -3.13449 -0.00010 -0.01321 0.01499 0.00178 -3.13271 D94 -3.01010 -0.00025 0.00241 0.00435 0.00676 -3.00334 D95 -0.90469 -0.00016 0.00126 0.00721 0.00848 -0.89621 D96 1.21167 -0.00020 0.00133 0.00637 0.00770 1.21937 D97 -1.17293 0.00018 0.00463 0.00686 0.01149 -1.16144 D98 0.93248 0.00027 0.00348 0.00973 0.01321 0.94569 D99 3.04883 0.00023 0.00355 0.00889 0.01243 3.06126 D100 1.04080 0.00006 0.00395 0.00591 0.00986 1.05066 D101 -3.13698 0.00016 0.00281 0.00877 0.01158 -3.12540 D102 -1.02063 0.00012 0.00287 0.00793 0.01081 -1.00982 Item Value Threshold Converged? Maximum Force 0.000948 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.036022 0.001800 NO RMS Displacement 0.008451 0.001200 NO Predicted change in Energy=-4.634021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009331 -0.011003 0.022734 2 6 0 -0.012553 0.002117 1.562797 3 6 0 1.465132 -0.015993 2.004478 4 6 0 1.937650 -1.455101 1.669670 5 6 0 0.681648 -2.090445 1.049231 6 6 0 0.488423 -1.438272 -0.329290 7 1 0 1.423911 -1.378899 -0.885851 8 1 0 -0.234020 -1.976339 -0.941760 9 6 0 -0.463693 -1.455992 1.877168 10 6 0 -1.863443 -1.814918 1.374876 11 1 0 -2.054705 -2.876612 1.542740 12 1 0 -2.619474 -1.257567 1.931138 13 1 0 -2.018140 -1.617785 0.316720 14 6 0 -0.419478 -1.806010 3.363542 15 1 0 -0.609900 -2.872952 3.497834 16 1 0 0.532312 -1.576473 3.835496 17 1 0 -1.199527 -1.266719 3.904082 18 1 0 0.689763 -3.180027 1.033782 19 1 0 2.771851 -1.464063 0.969190 20 1 0 2.258034 -1.990493 2.561916 21 1 0 2.033446 0.746144 1.478136 22 1 0 1.539794 0.194577 3.071042 23 6 0 -0.826181 1.131774 2.152795 24 1 0 -1.873184 1.067699 1.848732 25 1 0 -0.785335 1.118318 3.243363 26 1 0 -0.435875 2.091755 1.812016 27 1 0 -1.027959 0.149845 -0.340433 28 8 0 0.814872 1.035562 -0.466494 29 1 0 0.675179 1.119201 -1.411810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540122 0.000000 3 C 2.470096 1.542389 0.000000 4 C 2.930623 2.436841 1.551258 0.000000 5 C 2.419758 2.263731 2.414477 1.538229 0.000000 6 C 1.552023 2.430162 2.902294 2.469085 1.537200 7 H 2.179644 3.156978 3.195812 2.607762 2.191300 8 H 2.200745 3.199397 3.925607 3.436190 2.194428 9 C 2.394444 1.558344 2.410430 2.410291 1.549134 10 C 2.918926 2.600523 3.835615 3.829448 2.580590 11 H 3.834800 3.529571 4.559123 4.239776 2.889505 12 H 3.465368 2.918650 4.269765 4.568890 3.516938 13 H 2.589110 2.863419 4.188968 4.183923 2.837047 14 C 3.814613 2.584104 2.933083 2.923763 2.578647 15 H 4.541779 3.516705 3.833809 3.441293 2.876816 16 H 4.157070 2.820281 2.580287 2.584668 2.837207 17 H 4.249500 2.915556 3.503316 3.856159 3.516749 18 H 3.399069 3.301385 3.399200 2.221923 1.089722 19 H 3.277520 3.202336 2.208221 1.089332 2.183509 20 H 3.937864 3.181870 2.199564 1.088758 2.187053 21 H 2.620001 2.178728 1.086677 2.211638 3.171365 22 H 3.425527 2.172930 1.089713 2.200811 3.169458 23 C 2.551537 1.512023 2.566999 3.816293 3.724795 24 H 2.823440 2.163140 3.513261 4.573733 4.140078 25 H 3.500000 2.160417 2.808220 4.063698 4.154807 26 H 2.793754 2.146602 2.844903 4.270137 4.395623 27 H 1.093327 2.162211 3.426604 3.925710 3.142105 28 O 1.419138 2.422944 2.763025 3.468029 3.476649 29 H 1.950341 3.251021 3.685609 4.209083 4.044576 6 7 8 9 10 6 C 0.000000 7 H 1.090148 0.000000 8 H 1.089293 1.763177 0.000000 9 C 2.403184 3.347128 2.875738 0.000000 10 C 2.928706 4.013439 2.836879 1.529845 0.000000 11 H 3.469988 4.499107 3.209070 2.159011 1.091767 12 H 3.847234 4.929413 3.802706 2.165566 1.091627 13 H 2.594689 3.653896 2.212560 2.208502 1.087422 14 C 3.820540 4.651651 4.312660 1.527671 2.457622 15 H 4.232197 5.058189 4.544799 2.157710 2.682863 16 H 4.167309 4.808857 4.854826 2.200361 3.442549 17 H 4.560706 5.462460 4.991789 2.164638 2.671739 18 H 2.220859 2.732770 2.490986 2.239210 2.915258 19 H 2.626930 2.294641 3.598530 3.360541 4.666222 20 H 3.434464 3.599571 4.299568 2.856986 4.292606 21 H 3.228862 3.236630 4.290595 3.353256 4.664273 22 H 3.915844 4.259843 4.895087 2.857214 4.300822 23 C 3.807106 4.538695 4.425753 2.627527 3.219326 24 H 4.074415 4.933013 4.442958 2.890759 2.921320 25 H 4.574107 5.307284 5.234129 2.932066 3.641076 26 H 4.230911 4.773126 4.916647 3.548454 4.182240 27 H 2.195826 2.940442 2.347891 2.795507 2.738724 28 O 2.499049 2.525155 3.224530 3.651755 4.323106 29 H 2.783414 2.660401 3.260361 4.329668 4.776952 11 12 13 14 15 11 H 0.000000 12 H 1.758160 0.000000 13 H 1.757586 1.760030 0.000000 14 C 2.671232 2.681894 3.445907 0.000000 15 H 2.431022 3.017017 3.698387 1.092090 0.000000 16 H 3.693203 3.696219 4.346067 1.086891 1.760546 17 H 2.983123 2.430811 3.696287 1.091556 1.758602 18 H 2.807705 3.930923 3.207417 2.923375 2.802672 19 H 5.061611 5.480362 4.836669 4.004302 4.451433 20 H 4.519253 4.972439 4.844119 2.801019 3.143203 21 H 5.462739 5.086229 4.832431 4.010621 4.915721 22 H 4.968736 4.550562 4.850756 2.815431 3.770023 23 C 4.236578 2.995660 3.514542 3.203419 4.230099 24 H 3.960325 2.443481 3.095140 3.558949 4.454678 25 H 4.523593 3.275795 4.191814 2.949575 4.003220 26 H 5.232379 4.000031 4.301181 4.195245 5.246007 27 H 3.709446 3.110267 2.129982 4.232618 4.903506 28 O 5.251342 4.775124 3.959751 4.926188 5.746507 29 H 5.669934 5.261090 4.211042 5.706060 6.457036 16 17 18 19 20 16 H 0.000000 17 H 1.760658 0.000000 18 H 3.231993 3.933038 0.000000 19 H 3.639214 4.942103 2.698851 0.000000 20 H 2.184384 3.778887 2.491919 1.754398 0.000000 21 H 3.633882 4.515412 4.173458 2.385221 2.951983 22 H 2.176242 3.214533 4.032485 2.947343 2.355761 23 C 3.465774 2.993186 4.705518 4.591854 4.407756 24 H 4.089657 3.182418 5.027527 5.362813 5.189233 25 H 3.057567 2.509285 5.053112 4.949154 4.403541 26 H 4.299740 4.029796 5.446504 4.862480 4.948157 27 H 4.780482 4.477946 3.990876 4.331093 4.878774 28 O 5.040802 5.334813 4.476346 3.484118 4.517853 29 H 5.900957 6.120935 4.946160 4.091265 5.288301 21 22 23 24 25 21 H 0.000000 22 H 1.756493 0.000000 23 C 2.963333 2.705430 0.000000 24 H 3.937321 3.728915 1.092143 0.000000 25 H 3.346650 2.507831 1.091416 1.769456 0.000000 26 H 2.831907 3.014582 1.090886 1.765190 1.765915 27 H 3.610397 4.270073 2.687207 2.519783 3.720269 28 O 2.313065 3.707685 3.092407 3.547809 4.041107 29 H 3.214941 4.658160 3.867900 4.138592 4.878907 26 27 28 29 26 H 0.000000 27 H 2.958820 0.000000 28 O 2.805623 2.048514 0.000000 29 H 3.545893 2.233423 0.959235 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 -1.263704 0.272549 0.686390 2 6 0 -0.186070 0.656178 -0.344876 3 6 0 -0.424896 -0.235168 -1.580767 4 6 0 0.023980 -1.645661 -1.116632 5 6 0 0.445101 -1.405990 0.343286 6 6 0 -0.843631 -1.150587 1.141361 7 1 0 -1.626065 -1.867045 0.890546 8 1 0 -0.677737 -1.196196 2.216981 9 6 0 1.081724 0.005101 0.285389 10 6 0 1.474638 0.564041 1.654195 11 1 0 2.302716 -0.016287 2.065852 12 1 0 1.818558 1.595519 1.557129 13 1 0 0.669997 0.550407 2.385533 14 6 0 2.321548 0.088130 -0.603272 15 1 0 3.128821 -0.504571 -0.167754 16 1 0 2.154912 -0.270651 -1.615616 17 1 0 2.674354 1.119092 -0.667612 18 1 0 1.085211 -2.183230 0.760002 19 1 0 -0.780329 -2.377538 -1.180566 20 1 0 0.852000 -2.021063 -1.715675 21 1 0 -1.468602 -0.204078 -1.881731 22 1 0 0.171292 0.121274 -2.420399 23 6 0 -0.140093 2.137661 -0.643722 24 1 0 0.081549 2.717152 0.255078 25 1 0 0.620305 2.364528 -1.393065 26 1 0 -1.104377 2.471769 -1.029159 27 1 0 -1.229460 0.977391 1.521489 28 8 0 -2.549108 0.342487 0.089067 29 1 0 -3.211867 0.266114 0.778305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4957987 1.1281343 1.0582485 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.5837729048 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 582 RedAO= T EigKep= 7.63D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567381/Gau-32592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001273 0.001132 -0.001128 Ang= -0.23 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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(RM062X) = -467.083503241 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0062 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000188907 0.000144530 0.000450331 2 6 0.000209410 -0.000531406 -0.000278955 3 6 -0.000427608 -0.000115694 -0.000068990 4 6 -0.000334674 -0.000010494 -0.000201559 5 6 -0.000273822 0.000264995 0.000137612 6 6 0.000137793 0.000326604 -0.000113826 7 1 -0.000041656 -0.000199640 -0.000047920 8 1 0.000149498 -0.000160349 -0.000093316 9 6 0.000191354 0.000179787 0.000227225 10 6 0.000270644 0.000109899 0.000282432 11 1 0.000030239 -0.000022715 -0.000032900 12 1 -0.000098694 0.000003327 -0.000083615 13 1 -0.000117012 -0.000030312 -0.000056909 14 6 -0.000190841 -0.000108993 -0.000501440 15 1 0.000136952 0.000013119 0.000050680 16 1 0.000128281 0.000073684 0.000105848 17 1 -0.000023013 0.000129811 0.000037660 18 1 0.000091600 -0.000111579 -0.000054317 19 1 0.000056291 -0.000061591 0.000101414 20 1 0.000026926 -0.000127520 0.000169110 21 1 0.000077592 0.000100103 0.000160486 22 1 0.000086831 0.000083386 -0.000042737 23 6 0.000090894 -0.000005573 -0.000013332 24 1 -0.000026270 0.000039776 0.000007573 25 1 -0.000035413 0.000021979 0.000005075 26 1 0.000000184 0.000016733 0.000017911 27 1 -0.000228383 0.000003391 -0.000015046 28 8 -0.000246719 0.000049478 -0.000235912 29 1 0.000170710 -0.000074735 0.000087418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531406 RMS 0.000169112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322916 RMS 0.000077596 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= -5.13D-05 DEPred=-4.63D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.31D-02 DXNew= 1.1973D+00 1.8941D-01 Trust test= 1.11D+00 RLast= 6.31D-02 DXMaxT set to 7.12D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00178 0.00236 0.00292 0.00390 0.00708 Eigenvalues --- 0.01475 0.02231 0.02592 0.02883 0.03022 Eigenvalues --- 0.03540 0.03739 0.04082 0.04248 0.04587 Eigenvalues --- 0.05000 0.05130 0.05141 0.05179 0.05244 Eigenvalues --- 0.05260 0.05492 0.05581 0.05633 0.05643 Eigenvalues --- 0.05828 0.05960 0.06271 0.06719 0.06765 Eigenvalues --- 0.06847 0.07008 0.07679 0.08000 0.08901 Eigenvalues --- 0.09098 0.10576 0.11142 0.12802 0.13512 Eigenvalues --- 0.15575 0.15972 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.16094 0.16577 Eigenvalues --- 0.17348 0.21603 0.23575 0.25214 0.25712 Eigenvalues --- 0.26019 0.27954 0.28025 0.28242 0.29013 Eigenvalues --- 0.29534 0.30464 0.31687 0.31988 0.32026 Eigenvalues --- 0.32059 0.32107 0.32122 0.32176 0.32204 Eigenvalues --- 0.32217 0.32224 0.32232 0.32262 0.32274 Eigenvalues --- 0.32483 0.32621 0.33062 0.33515 0.44333 Eigenvalues --- 0.59335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.46222060D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91102 0.01715 0.04537 0.02645 Iteration 1 RMS(Cart)= 0.00513262 RMS(Int)= 0.00001556 Iteration 2 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91041 -0.00011 -0.00029 -0.00069 -0.00097 2.90944 R2 2.93290 0.00012 0.00008 0.00023 0.00030 2.93320 R3 2.06609 0.00022 0.00003 0.00098 0.00101 2.06710 R4 2.68178 -0.00001 0.00018 -0.00050 -0.00032 2.68146 R5 2.91469 -0.00025 -0.00052 0.00041 -0.00011 2.91458 R6 2.94484 -0.00030 -0.00039 -0.00063 -0.00102 2.94383 R7 2.85731 0.00005 0.00014 0.00020 0.00035 2.85766 R8 2.93145 -0.00003 -0.00002 0.00052 0.00051 2.93196 R9 2.05352 0.00003 -0.00004 0.00052 0.00048 2.05400 R10 2.05926 -0.00002 0.00000 0.00014 0.00013 2.05939 R11 2.90683 -0.00026 0.00004 -0.00151 -0.00147 2.90536 R12 2.05854 -0.00002 -0.00005 0.00028 0.00023 2.05877 R13 2.05746 0.00020 0.00006 0.00074 0.00080 2.05825 R14 2.90489 0.00007 -0.00007 0.00032 0.00025 2.90513 R15 2.92744 -0.00019 -0.00012 -0.00047 -0.00059 2.92685 R16 2.05928 0.00011 0.00002 0.00077 0.00080 2.06007 R17 2.06008 -0.00002 -0.00012 0.00033 0.00021 2.06029 R18 2.05847 0.00003 0.00008 0.00030 0.00038 2.05885 R19 2.89099 -0.00013 -0.00023 -0.00037 -0.00060 2.89039 R20 2.88688 -0.00032 -0.00034 -0.00049 -0.00083 2.88605 R21 2.06314 0.00001 -0.00005 0.00033 0.00028 2.06342 R22 2.06288 0.00003 -0.00004 0.00040 0.00036 2.06324 R23 2.05493 0.00006 0.00005 0.00045 0.00050 2.05543 R24 2.06375 -0.00003 -0.00008 0.00028 0.00021 2.06396 R25 2.05393 0.00018 0.00007 0.00061 0.00068 2.05460 R26 2.06274 0.00009 -0.00003 0.00055 0.00052 2.06327 R27 2.06385 0.00002 -0.00003 0.00033 0.00030 2.06416 R28 2.06248 0.00001 -0.00004 0.00033 0.00029 2.06276 R29 2.06148 0.00000 -0.00007 0.00044 0.00037 2.06185 R30 1.81269 -0.00012 -0.00002 -0.00032 -0.00035 1.81234 A1 1.80834 0.00001 0.00004 -0.00048 -0.00045 1.80788 A2 1.90599 -0.00002 0.00026 -0.00111 -0.00086 1.90513 A3 1.91735 0.00007 -0.00011 0.00108 0.00097 1.91831 A4 1.93773 0.00000 -0.00016 0.00026 0.00010 1.93783 A5 1.99735 -0.00005 0.00002 0.00003 0.00005 1.99739 A6 1.89451 -0.00001 -0.00002 0.00015 0.00013 1.89465 A7 1.85902 0.00011 0.00022 0.00138 0.00159 1.86061 A8 1.76640 0.00005 0.00022 -0.00076 -0.00055 1.76586 A9 1.97978 -0.00004 0.00006 -0.00010 -0.00004 1.97975 A10 1.78094 -0.00003 -0.00008 -0.00079 -0.00087 1.78007 A11 1.99606 -0.00008 -0.00012 -0.00052 -0.00064 1.99542 A12 2.05394 0.00001 -0.00024 0.00082 0.00058 2.05452 A13 1.81410 -0.00006 -0.00008 0.00049 0.00041 1.81451 A14 1.93276 0.00009 0.00062 -0.00031 0.00032 1.93307 A15 1.92160 0.00001 -0.00019 0.00021 0.00002 1.92162 A16 1.96796 0.00005 0.00035 0.00028 0.00063 1.96858 A17 1.94942 0.00002 0.00003 -0.00034 -0.00031 1.94911 A18 1.87834 -0.00010 -0.00070 -0.00031 -0.00101 1.87732 A19 1.79416 0.00002 0.00002 -0.00052 -0.00050 1.79366 A20 1.96025 0.00001 0.00006 0.00070 0.00076 1.96101 A21 1.94868 0.00001 0.00023 -0.00016 0.00007 1.94875 A22 1.94177 0.00002 -0.00011 0.00090 0.00079 1.94256 A23 1.94734 -0.00004 0.00009 -0.00097 -0.00087 1.94647 A24 1.87295 -0.00002 -0.00027 0.00004 -0.00023 1.87272 A25 1.86410 0.00009 0.00003 -0.00017 -0.00014 1.86396 A26 1.79155 -0.00011 -0.00013 -0.00189 -0.00202 1.78953 A27 1.99613 -0.00006 -0.00030 0.00007 -0.00023 1.99589 A28 1.78502 0.00007 -0.00003 0.00173 0.00169 1.78671 A29 1.99592 -0.00005 -0.00005 -0.00010 -0.00015 1.99576 A30 2.00709 0.00006 0.00047 0.00035 0.00082 2.00791 A31 1.79986 -0.00014 -0.00014 0.00045 0.00030 1.80016 A32 1.91870 0.00014 0.00091 0.00008 0.00098 1.91968 A33 1.94882 0.00013 0.00011 0.00120 0.00132 1.95014 A34 1.95312 0.00005 0.00029 -0.00130 -0.00101 1.95211 A35 1.95846 -0.00004 -0.00058 0.00020 -0.00038 1.95808 A36 1.88491 -0.00012 -0.00052 -0.00056 -0.00109 1.88382 A37 1.63219 0.00005 0.00004 0.00060 0.00063 1.63282 A38 2.00223 0.00002 -0.00020 0.00120 0.00099 2.00322 A39 1.98481 -0.00006 0.00061 -0.00242 -0.00180 1.98300 A40 1.98767 -0.00003 0.00014 -0.00047 -0.00033 1.98734 A41 1.98752 -0.00002 -0.00045 0.00058 0.00014 1.98766 A42 1.86730 0.00003 -0.00012 0.00046 0.00034 1.86764 A43 1.91555 -0.00008 0.00013 -0.00091 -0.00078 1.91477 A44 1.92472 0.00014 0.00014 0.00083 0.00097 1.92569 A45 1.99010 0.00014 0.00021 0.00012 0.00032 1.99042 A46 1.87217 -0.00002 0.00019 -0.00019 0.00000 1.87217 A47 1.87652 -0.00006 -0.00020 -0.00026 -0.00046 1.87606 A48 1.88050 -0.00014 -0.00048 0.00039 -0.00009 1.88040 A49 1.91605 0.00011 -0.00011 0.00119 0.00108 1.91714 A50 1.98171 -0.00001 0.00027 -0.00063 -0.00037 1.98134 A51 1.92616 -0.00004 0.00037 -0.00126 -0.00089 1.92528 A52 1.88139 -0.00007 -0.00041 0.00024 -0.00017 1.88122 A53 1.87254 0.00004 0.00020 0.00066 0.00086 1.87340 A54 1.88223 -0.00003 -0.00034 -0.00012 -0.00046 1.88177 A55 1.94271 0.00006 0.00002 0.00036 0.00038 1.94309 A56 1.93966 0.00003 -0.00012 0.00041 0.00029 1.93995 A57 1.92095 0.00002 0.00021 -0.00013 0.00009 1.92103 A58 1.88951 -0.00005 -0.00006 -0.00029 -0.00035 1.88917 A59 1.88353 -0.00003 -0.00001 -0.00015 -0.00016 1.88337 A60 1.88557 -0.00003 -0.00004 -0.00026 -0.00029 1.88528 A61 1.89595 0.00010 0.00005 0.00037 0.00043 1.89638 D1 1.22026 -0.00001 0.00053 -0.00721 -0.00668 1.21358 D2 -0.63490 -0.00003 0.00048 -0.00649 -0.00600 -0.64091 D3 -2.85175 -0.00005 0.00058 -0.00691 -0.00632 -2.85808 D4 -2.99693 0.00000 0.00048 -0.00768 -0.00720 -3.00413 D5 1.43109 -0.00002 0.00043 -0.00695 -0.00652 1.42457 D6 -0.78576 -0.00005 0.00053 -0.00737 -0.00684 -0.79260 D7 -0.92100 0.00002 0.00055 -0.00753 -0.00697 -0.92798 D8 -2.77616 0.00000 0.00050 -0.00680 -0.00630 -2.78246 D9 1.29017 -0.00003 0.00060 -0.00722 -0.00662 1.28355 D10 0.02244 0.00005 -0.00057 0.00880 0.00823 0.03067 D11 -2.06280 0.00001 -0.00126 0.01004 0.00878 -2.05403 D12 2.12870 -0.00002 -0.00129 0.00992 0.00863 2.13733 D13 -2.02145 0.00006 -0.00081 0.01025 0.00944 -2.01202 D14 2.17649 0.00002 -0.00151 0.01149 0.00998 2.18647 D15 0.08481 -0.00001 -0.00153 0.01137 0.00984 0.09464 D16 2.10979 0.00011 -0.00068 0.00982 0.00914 2.11893 D17 0.02455 0.00007 -0.00137 0.01105 0.00969 0.03424 D18 -2.06713 0.00004 -0.00139 0.01094 0.00954 -2.05759 D19 -2.95563 -0.00008 0.00115 -0.00779 -0.00664 -2.96227 D20 1.30236 -0.00011 0.00117 -0.00794 -0.00676 1.29560 D21 -0.87266 -0.00007 0.00139 -0.00842 -0.00703 -0.87969 D22 -1.25065 -0.00005 0.00044 -0.00384 -0.00339 -1.25404 D23 0.86716 0.00002 0.00114 -0.00338 -0.00223 0.86493 D24 2.94231 -0.00004 0.00055 -0.00382 -0.00327 2.93903 D25 0.59408 0.00003 0.00071 -0.00454 -0.00382 0.59026 D26 2.71189 0.00009 0.00141 -0.00408 -0.00266 2.70923 D27 -1.49615 0.00003 0.00082 -0.00452 -0.00370 -1.49985 D28 2.83115 -0.00003 0.00028 -0.00442 -0.00413 2.82702 D29 -1.33423 0.00004 0.00098 -0.00395 -0.00297 -1.33720 D30 0.74092 -0.00002 0.00038 -0.00440 -0.00401 0.73690 D31 0.97258 0.00001 -0.00022 0.00162 0.00140 0.97398 D32 -1.09306 0.00001 -0.00033 0.00145 0.00111 -1.09195 D33 3.03263 0.00000 -0.00052 0.00187 0.00134 3.03397 D34 -0.94360 -0.00012 -0.00049 0.00061 0.00012 -0.94347 D35 -3.00923 -0.00012 -0.00060 0.00044 -0.00016 -3.00940 D36 1.11645 -0.00013 -0.00079 0.00086 0.00007 1.11652 D37 3.13988 0.00000 -0.00012 0.00140 0.00128 3.14116 D38 1.07424 0.00000 -0.00023 0.00122 0.00099 1.07524 D39 -1.08325 -0.00001 -0.00042 0.00164 0.00122 -1.08203 D40 1.05527 -0.00001 -0.00228 0.00275 0.00047 1.05574 D41 -3.12033 -0.00001 -0.00243 0.00292 0.00049 -3.11984 D42 -1.03223 -0.00002 -0.00242 0.00279 0.00037 -1.03186 D43 -3.09096 0.00005 -0.00204 0.00412 0.00209 -3.08887 D44 -0.98338 0.00005 -0.00218 0.00429 0.00211 -0.98127 D45 1.10472 0.00004 -0.00217 0.00416 0.00199 1.10671 D46 -1.00096 -0.00005 -0.00245 0.00325 0.00080 -1.00016 D47 1.10662 -0.00006 -0.00259 0.00342 0.00082 1.10744 D48 -3.08846 -0.00006 -0.00258 0.00328 0.00070 -3.08776 D49 0.01757 0.00003 -0.00071 0.00611 0.00540 0.02297 D50 2.10629 0.00007 -0.00080 0.00721 0.00641 2.11270 D51 -2.07207 0.00006 -0.00094 0.00764 0.00670 -2.06538 D52 -2.07656 -0.00006 -0.00160 0.00603 0.00443 -2.07213 D53 0.01217 -0.00002 -0.00169 0.00713 0.00544 0.01761 D54 2.11699 -0.00004 -0.00183 0.00755 0.00572 2.12271 D55 2.08881 0.00002 -0.00096 0.00648 0.00552 2.09433 D56 -2.10565 0.00006 -0.00105 0.00758 0.00653 -2.09912 D57 -0.00083 0.00004 -0.00120 0.00801 0.00681 0.00598 D58 1.24094 0.00003 0.00049 -0.00450 -0.00401 1.23693 D59 -0.62969 -0.00004 0.00056 -0.00560 -0.00504 -0.63473 D60 -2.81567 0.00000 0.00024 -0.00472 -0.00449 -2.82016 D61 -0.86055 0.00000 0.00046 -0.00546 -0.00500 -0.86555 D62 -2.73119 -0.00007 0.00053 -0.00656 -0.00603 -2.73721 D63 1.36602 -0.00004 0.00021 -0.00568 -0.00548 1.36054 D64 -2.95168 0.00004 0.00082 -0.00546 -0.00465 -2.95632 D65 1.46087 -0.00003 0.00089 -0.00657 -0.00568 1.45519 D66 -0.72511 0.00001 0.00056 -0.00569 -0.00513 -0.73023 D67 -1.27126 -0.00002 0.00051 -0.00659 -0.00607 -1.27733 D68 0.79004 0.00008 0.00164 -0.00686 -0.00522 0.78482 D69 2.91226 -0.00007 0.00076 -0.00840 -0.00764 2.90462 D70 0.60401 -0.00008 0.00037 -0.00805 -0.00767 0.59633 D71 2.66530 0.00002 0.00150 -0.00833 -0.00683 2.65848 D72 -1.49566 -0.00013 0.00062 -0.00986 -0.00924 -1.50490 D73 2.78524 0.00001 0.00091 -0.00646 -0.00555 2.77969 D74 -1.43665 0.00012 0.00204 -0.00674 -0.00470 -1.44135 D75 0.68557 -0.00003 0.00116 -0.00827 -0.00711 0.67845 D76 0.96454 0.00010 -0.00011 0.00370 0.00359 0.96814 D77 3.04219 0.00014 -0.00028 0.00524 0.00496 3.04715 D78 -1.09325 0.00015 -0.00069 0.00595 0.00526 -1.08799 D79 -0.96602 0.00001 -0.00010 0.00393 0.00384 -0.96218 D80 1.11162 0.00005 -0.00026 0.00547 0.00521 1.11683 D81 -3.02381 0.00006 -0.00067 0.00618 0.00551 -3.01831 D82 -3.13985 -0.00002 -0.00029 0.00262 0.00233 -3.13752 D83 -1.06221 0.00002 -0.00046 0.00416 0.00370 -1.05851 D84 1.08554 0.00003 -0.00087 0.00487 0.00400 1.08954 D85 3.03774 0.00001 -0.00326 0.00709 0.00382 3.04156 D86 -1.18661 0.00003 -0.00286 0.00680 0.00393 -1.18267 D87 0.93153 0.00005 -0.00324 0.00801 0.00476 0.93630 D88 1.18551 -0.00004 -0.00327 0.00591 0.00264 1.18815 D89 -3.03883 -0.00003 -0.00287 0.00562 0.00275 -3.03608 D90 -0.92069 0.00000 -0.00325 0.00683 0.00358 -0.91711 D91 -1.02650 -0.00003 -0.00269 0.00513 0.00244 -1.02406 D92 1.03234 -0.00001 -0.00230 0.00485 0.00255 1.03489 D93 -3.13271 0.00001 -0.00267 0.00605 0.00338 -3.12933 D94 -3.00334 0.00006 0.00012 0.00996 0.01009 -2.99325 D95 -0.89621 0.00003 -0.00030 0.01070 0.01040 -0.88581 D96 1.21937 -0.00004 -0.00028 0.00918 0.00890 1.22827 D97 -1.16144 0.00007 0.00026 0.00964 0.00990 -1.15154 D98 0.94569 0.00005 -0.00016 0.01038 0.01022 0.95590 D99 3.06126 -0.00002 -0.00014 0.00886 0.00872 3.06998 D100 1.05066 0.00005 0.00003 0.00979 0.00982 1.06048 D101 -3.12540 0.00002 -0.00039 0.01053 0.01014 -3.11526 D102 -1.00982 -0.00005 -0.00037 0.00901 0.00864 -1.00118 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.022814 0.001800 NO RMS Displacement 0.005132 0.001200 NO Predicted change in Energy=-9.079215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012142 -0.010386 0.022638 2 6 0 -0.012411 0.002000 1.562196 3 6 0 1.465330 -0.018353 2.003382 4 6 0 1.935002 -1.459610 1.672600 5 6 0 0.680243 -2.090825 1.047378 6 6 0 0.492559 -1.435140 -0.330388 7 1 0 1.431436 -1.372157 -0.881030 8 1 0 -0.223581 -1.975095 -0.948929 9 6 0 -0.463895 -1.455592 1.875796 10 6 0 -1.863732 -1.814815 1.374925 11 1 0 -2.055168 -2.876025 1.546586 12 1 0 -2.620093 -1.255296 1.928932 13 1 0 -2.018453 -1.621881 0.315726 14 6 0 -0.418209 -1.803895 3.362078 15 1 0 -0.598512 -2.872476 3.498177 16 1 0 0.531099 -1.564401 3.834908 17 1 0 -1.203777 -1.270181 3.900718 18 1 0 0.686701 -3.180798 1.029286 19 1 0 2.773261 -1.472877 0.976861 20 1 0 2.248352 -1.995567 2.567517 21 1 0 2.035419 0.741824 1.475603 22 1 0 1.540897 0.194918 3.069418 23 6 0 -0.823848 1.132376 2.154304 24 1 0 -1.871823 1.069589 1.852751 25 1 0 -0.780736 1.118942 3.244936 26 1 0 -0.433417 2.092311 1.812905 27 1 0 -1.033200 0.144850 -0.337745 28 8 0 0.804865 1.040480 -0.468940 29 1 0 0.667052 1.119407 -1.414750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539608 0.000000 3 C 2.471100 1.542328 0.000000 4 C 2.934961 2.437399 1.551526 0.000000 5 C 2.420271 2.263785 2.413596 1.537451 0.000000 6 C 1.552184 2.429453 2.898284 2.468441 1.537331 7 H 2.180586 3.153150 3.186498 2.604276 2.190783 8 H 2.201983 3.203005 3.923952 3.434766 2.194432 9 C 2.393094 1.557806 2.409117 2.407491 1.548822 10 C 2.917710 2.600630 3.834696 3.826900 2.579782 11 H 3.835134 3.529324 4.557286 4.235984 2.889328 12 H 3.461960 2.918098 4.269221 4.566874 3.516740 13 H 2.590000 2.866161 4.190015 4.182971 2.835168 14 C 3.812273 2.581764 2.929494 2.917271 2.578131 15 H 4.540348 3.514847 3.826209 3.427479 2.872735 16 H 4.152527 2.813225 2.572458 2.580214 2.840720 17 H 4.248127 2.916588 3.505865 3.853872 3.516324 18 H 3.399005 3.301962 3.399439 2.221395 1.090143 19 H 3.287536 3.205908 2.209088 1.089452 2.183474 20 H 3.940456 3.179937 2.200171 1.089181 2.186062 21 H 2.620961 2.179093 1.086932 2.212511 3.169192 22 H 3.425924 2.172948 1.089784 2.200883 3.170803 23 C 2.551229 1.512207 2.566571 3.815978 3.725130 24 H 2.823840 2.163696 3.513246 4.573972 4.141241 25 H 3.499903 2.160902 2.807082 4.061577 4.155276 26 H 2.793540 2.146975 2.845421 4.271445 4.396009 27 H 1.093861 2.161525 3.427851 3.927595 3.138900 28 O 1.418968 2.423199 2.769425 3.480496 3.481353 29 H 1.950339 3.251534 3.689901 4.217909 4.045718 6 7 8 9 10 6 C 0.000000 7 H 1.090258 0.000000 8 H 1.089495 1.762732 0.000000 9 C 2.404677 3.346540 2.882136 0.000000 10 C 2.933318 4.017887 2.848874 1.529528 0.000000 11 H 3.477081 4.506811 3.223970 2.158276 1.091916 12 H 3.850386 4.931981 3.813590 2.166133 1.091818 13 H 2.599522 3.660099 2.223888 2.208646 1.087688 14 C 3.820967 4.648822 4.318793 1.527231 2.457322 15 H 4.232526 5.054611 4.552210 2.158194 2.688425 16 H 4.167480 4.804959 4.860381 2.199994 3.442302 17 H 4.561472 5.460756 4.997676 2.163818 2.666795 18 H 2.221199 2.734066 2.489110 2.239818 2.913775 19 H 2.629055 2.293992 3.597493 3.359697 4.666593 20 H 3.434348 3.598398 4.298403 2.850673 4.285346 21 H 3.221987 3.222954 4.285217 3.351920 4.663681 22 H 3.913411 4.251323 4.895861 2.857991 4.301376 23 C 3.807724 4.535663 4.432465 2.627682 3.220982 24 H 4.077998 4.934289 4.453786 2.891251 2.923725 25 H 4.574664 5.303100 5.241372 2.933114 3.643727 26 H 4.230136 4.768386 4.920929 3.548592 4.183690 27 H 2.196443 2.944639 2.350148 2.790213 2.731906 28 O 2.499085 2.526505 3.222077 3.652111 4.321338 29 H 2.780648 2.660270 3.253638 4.328667 4.774601 11 12 13 14 15 11 H 0.000000 12 H 1.758434 0.000000 13 H 1.757624 1.760338 0.000000 14 C 2.669289 2.683870 3.445892 0.000000 15 H 2.435275 3.027307 3.702460 1.092198 0.000000 16 H 3.693988 3.695714 4.346051 1.087250 1.760815 17 H 2.974145 2.427779 3.693177 1.091834 1.759470 18 H 2.806837 3.930879 3.202694 2.925510 2.800403 19 H 5.060350 5.481063 4.839404 3.998039 4.436752 20 H 4.509744 4.965637 4.838991 2.789017 3.120854 21 H 5.461389 5.086038 4.833869 4.007463 4.908316 22 H 4.968036 4.551666 4.853097 2.814072 3.764281 23 C 4.237068 2.996375 3.520423 3.200773 4.230320 24 H 3.961719 2.443522 3.102894 3.556399 4.457423 25 H 4.524193 3.279040 4.198132 2.947562 4.003592 26 H 5.233103 4.000186 4.306867 4.192922 5.245618 27 H 3.704161 3.101042 2.125814 4.226643 4.899745 28 O 5.251775 4.769771 3.959165 4.925757 5.746191 29 H 5.669521 5.255925 4.209649 5.704522 6.455512 16 17 18 19 20 16 H 0.000000 17 H 1.760878 0.000000 18 H 3.241677 3.933127 0.000000 19 H 3.633745 4.940330 2.696938 0.000000 20 H 2.177417 3.771049 2.491923 1.754685 0.000000 21 H 3.626013 4.519041 4.171955 2.387060 2.954815 22 H 2.168149 3.220374 4.035746 2.946024 2.355976 23 C 3.454405 2.994426 4.706473 4.594879 4.403770 24 H 4.079324 3.180405 5.028909 5.367320 5.184778 25 H 3.044553 2.513348 5.054724 4.948998 4.397095 26 H 4.288395 4.032216 5.447422 4.867476 4.946926 27 H 4.772798 4.471686 3.985821 4.339859 4.877553 28 O 5.038200 5.335513 4.480829 3.504553 4.530045 29 H 5.897476 6.120811 4.946258 4.108024 5.297361 21 22 23 24 25 21 H 0.000000 22 H 1.756105 0.000000 23 C 2.964553 2.703383 0.000000 24 H 3.939062 3.727196 1.092304 0.000000 25 H 3.347160 2.504916 1.091566 1.769487 0.000000 26 H 2.834208 3.012780 1.091085 1.765379 1.766010 27 H 3.614005 4.270508 2.688743 2.521250 3.721316 28 O 2.320497 3.711697 3.089103 3.543410 4.038955 29 H 3.220115 4.661121 3.867958 4.138228 4.879422 26 27 28 29 26 H 0.000000 27 H 2.962708 0.000000 28 O 2.801161 2.048865 0.000000 29 H 3.546171 2.236193 0.959051 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 -1.265984 0.269145 0.683665 2 6 0 -0.187902 0.654363 -0.345770 3 6 0 -0.418520 -0.239842 -1.581080 4 6 0 0.039873 -1.647074 -1.115456 5 6 0 0.449410 -1.404605 0.346476 6 6 0 -0.846340 -1.155346 1.135329 7 1 0 -1.624409 -1.873270 0.874834 8 1 0 -0.688931 -1.207162 2.212147 9 6 0 1.079925 0.008893 0.288851 10 6 0 1.467771 0.569797 1.657945 11 1 0 2.299419 -0.005746 2.069518 12 1 0 1.805042 1.603833 1.562627 13 1 0 0.662848 0.549829 2.389221 14 6 0 2.320360 0.096999 -0.597711 15 1 0 3.127201 -0.499856 -0.166818 16 1 0 2.153700 -0.253721 -1.613256 17 1 0 2.673279 1.128674 -0.654240 18 1 0 1.090413 -2.179015 0.768158 19 1 0 -0.756874 -2.386774 -1.185772 20 1 0 0.876016 -2.014258 -1.709052 21 1 0 -1.461952 -0.215916 -1.884554 22 1 0 0.176353 0.120051 -2.420265 23 6 0 -0.146787 2.135534 -0.647785 24 1 0 0.071233 2.718204 0.250040 25 1 0 0.614071 2.363880 -1.396430 26 1 0 -1.111730 2.465431 -1.035753 27 1 0 -1.230784 0.972596 1.520594 28 8 0 -2.551449 0.341074 0.087112 29 1 0 -3.214133 0.257436 0.775322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4954049 1.1284368 1.0581193 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.6026631172 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 582 RedAO= T EigKep= 7.63D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567381/Gau-32592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000206 0.001369 -0.001764 Ang= 0.26 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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(RM062X) = -467.083514831 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0062 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000133249 0.000129365 0.000139113 2 6 0.000169290 -0.000332479 -0.000245126 3 6 -0.000091015 0.000029885 -0.000121068 4 6 0.000179431 -0.000009589 -0.000092125 5 6 -0.000072439 0.000045581 0.000154540 6 6 -0.000243161 0.000117340 -0.000112866 7 1 -0.000088133 -0.000064156 0.000010870 8 1 0.000064570 -0.000001994 -0.000031953 9 6 -0.000145606 0.000086209 0.000199595 10 6 0.000036460 -0.000032632 0.000107468 11 1 -0.000008583 0.000065863 -0.000026540 12 1 0.000010698 -0.000038187 -0.000137896 13 1 -0.000036158 -0.000092226 0.000061854 14 6 -0.000162646 -0.000125473 -0.000039531 15 1 0.000070628 0.000088615 0.000027050 16 1 -0.000192707 -0.000021183 0.000053396 17 1 0.000087756 -0.000027937 -0.000004244 18 1 0.000026883 0.000158048 -0.000006837 19 1 -0.000003350 -0.000007185 0.000142315 20 1 0.000007326 0.000060468 -0.000071197 21 1 0.000000303 -0.000018553 0.000081688 22 1 0.000096160 0.000093354 -0.000116547 23 6 0.000014816 0.000053582 0.000023329 24 1 0.000078385 0.000020997 -0.000004747 25 1 -0.000024070 -0.000018358 -0.000090245 26 1 -0.000033391 -0.000118951 0.000032650 27 1 0.000125103 -0.000040325 0.000041732 28 8 -0.000113253 0.000064276 0.000137922 29 1 0.000113455 -0.000064354 -0.000112601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332479 RMS 0.000101344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193960 RMS 0.000063384 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= -1.16D-05 DEPred=-9.08D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 1.1973D+00 1.7911D-01 Trust test= 1.28D+00 RLast= 5.97D-02 DXMaxT set to 7.12D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00102 0.00234 0.00329 0.00389 0.00850 Eigenvalues --- 0.01356 0.02229 0.02591 0.02881 0.03225 Eigenvalues --- 0.03540 0.03746 0.04093 0.04362 0.04754 Eigenvalues --- 0.04996 0.05042 0.05137 0.05158 0.05237 Eigenvalues --- 0.05247 0.05488 0.05559 0.05636 0.05648 Eigenvalues --- 0.05858 0.05975 0.06259 0.06677 0.06750 Eigenvalues --- 0.06847 0.07013 0.07681 0.07999 0.08836 Eigenvalues --- 0.09078 0.10577 0.11098 0.12934 0.14421 Eigenvalues --- 0.15607 0.15820 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16041 0.16164 0.16568 Eigenvalues --- 0.17379 0.22723 0.23538 0.25387 0.25766 Eigenvalues --- 0.26200 0.27902 0.28077 0.28343 0.29172 Eigenvalues --- 0.29552 0.30664 0.31933 0.32026 0.32056 Eigenvalues --- 0.32097 0.32120 0.32153 0.32191 0.32201 Eigenvalues --- 0.32213 0.32232 0.32262 0.32274 0.32383 Eigenvalues --- 0.32468 0.32775 0.33258 0.38056 0.44352 Eigenvalues --- 0.59641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.05286343D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94281 0.20028 -0.10276 -0.04688 0.00654 Iteration 1 RMS(Cart)= 0.00562349 RMS(Int)= 0.00003173 Iteration 2 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90944 -0.00019 -0.00015 -0.00105 -0.00120 2.90824 R2 2.93320 -0.00015 0.00018 -0.00010 0.00008 2.93328 R3 2.06710 -0.00013 0.00019 0.00022 0.00041 2.06750 R4 2.68146 -0.00001 -0.00014 -0.00028 -0.00042 2.68104 R5 2.91458 -0.00001 0.00009 0.00006 0.00014 2.91472 R6 2.94383 0.00006 0.00007 -0.00016 -0.00010 2.94373 R7 2.85766 -0.00008 0.00015 -0.00019 -0.00004 2.85762 R8 2.93196 -0.00005 0.00015 -0.00015 0.00000 2.93196 R9 2.05400 -0.00005 0.00024 0.00004 0.00028 2.05429 R10 2.05939 -0.00009 0.00014 -0.00026 -0.00012 2.05927 R11 2.90536 0.00010 -0.00014 -0.00059 -0.00073 2.90463 R12 2.05877 -0.00009 0.00017 -0.00016 0.00000 2.05877 R13 2.05825 -0.00009 0.00013 0.00016 0.00028 2.05854 R14 2.90513 0.00010 -0.00014 0.00076 0.00062 2.90576 R15 2.92685 0.00001 -0.00010 -0.00035 -0.00044 2.92640 R16 2.06007 -0.00016 0.00029 -0.00008 0.00021 2.06028 R17 2.06029 -0.00009 0.00016 -0.00011 0.00005 2.06034 R18 2.05885 -0.00002 0.00020 0.00000 0.00020 2.05905 R19 2.89039 0.00002 -0.00010 -0.00021 -0.00031 2.89008 R20 2.88605 0.00005 0.00012 -0.00023 -0.00011 2.88594 R21 2.06342 -0.00007 0.00015 -0.00006 0.00009 2.06351 R22 2.06324 -0.00010 0.00017 -0.00009 0.00008 2.06331 R23 2.05543 -0.00007 0.00019 0.00003 0.00021 2.05565 R24 2.06396 -0.00009 0.00017 -0.00016 0.00000 2.06396 R25 2.05460 -0.00015 0.00012 -0.00009 0.00003 2.05463 R26 2.06327 -0.00009 0.00015 0.00005 0.00020 2.06347 R27 2.06416 -0.00008 0.00016 -0.00008 0.00007 2.06423 R28 2.06276 -0.00008 0.00015 -0.00010 0.00005 2.06281 R29 2.06185 -0.00013 0.00022 -0.00018 0.00003 2.06188 R30 1.81234 0.00009 -0.00010 -0.00002 -0.00012 1.81222 A1 1.80788 0.00003 0.00003 -0.00071 -0.00068 1.80721 A2 1.90513 0.00000 -0.00027 -0.00045 -0.00072 1.90441 A3 1.91831 -0.00004 -0.00008 0.00069 0.00061 1.91893 A4 1.93783 -0.00007 0.00021 -0.00030 -0.00009 1.93774 A5 1.99739 0.00005 -0.00001 0.00031 0.00030 1.99770 A6 1.89465 0.00002 0.00009 0.00039 0.00047 1.89512 A7 1.86061 -0.00007 -0.00013 -0.00051 -0.00064 1.85997 A8 1.76586 0.00010 -0.00046 0.00032 -0.00014 1.76571 A9 1.97975 -0.00002 0.00001 -0.00017 -0.00015 1.97959 A10 1.78007 0.00010 0.00010 0.00117 0.00127 1.78134 A11 1.99542 0.00001 0.00011 -0.00071 -0.00060 1.99482 A12 2.05452 -0.00010 0.00029 0.00005 0.00034 2.05486 A13 1.81451 0.00000 0.00009 0.00008 0.00016 1.81468 A14 1.93307 0.00000 -0.00040 0.00002 -0.00038 1.93269 A15 1.92162 0.00004 0.00008 0.00090 0.00098 1.92260 A16 1.96858 0.00001 -0.00013 0.00008 -0.00005 1.96853 A17 1.94911 0.00000 0.00012 0.00021 0.00032 1.94943 A18 1.87732 -0.00006 0.00023 -0.00118 -0.00095 1.87638 A19 1.79366 -0.00007 0.00012 -0.00073 -0.00061 1.79305 A20 1.96101 0.00001 0.00007 0.00053 0.00060 1.96160 A21 1.94875 0.00002 0.00001 -0.00026 -0.00025 1.94850 A22 1.94256 0.00007 0.00001 0.00132 0.00132 1.94388 A23 1.94647 0.00003 -0.00024 -0.00040 -0.00063 1.94584 A24 1.87272 -0.00005 0.00003 -0.00043 -0.00041 1.87232 A25 1.86396 -0.00007 -0.00010 0.00037 0.00027 1.86423 A26 1.78953 0.00012 0.00032 0.00006 0.00038 1.78991 A27 1.99589 -0.00001 0.00025 -0.00039 -0.00013 1.99576 A28 1.78671 0.00002 -0.00067 0.00049 -0.00018 1.78653 A29 1.99576 0.00002 0.00008 -0.00050 -0.00042 1.99535 A30 2.00791 -0.00006 0.00005 0.00011 0.00016 2.00807 A31 1.80016 -0.00005 0.00019 0.00003 0.00022 1.80038 A32 1.91968 0.00001 -0.00025 0.00029 0.00004 1.91972 A33 1.95014 0.00005 0.00009 0.00115 0.00124 1.95138 A34 1.95211 -0.00002 -0.00049 -0.00082 -0.00130 1.95081 A35 1.95808 0.00006 0.00019 0.00043 0.00062 1.95870 A36 1.88382 -0.00004 0.00023 -0.00100 -0.00076 1.88306 A37 1.63282 -0.00014 0.00037 -0.00076 -0.00039 1.63243 A38 2.00322 0.00012 -0.00008 0.00135 0.00127 2.00449 A39 1.98300 0.00008 -0.00023 -0.00028 -0.00052 1.98248 A40 1.98734 0.00000 -0.00056 -0.00126 -0.00182 1.98552 A41 1.98766 0.00012 0.00040 0.00152 0.00193 1.98959 A42 1.86764 -0.00016 0.00010 -0.00049 -0.00039 1.86725 A43 1.91477 0.00000 -0.00008 -0.00067 -0.00074 1.91402 A44 1.92569 0.00010 -0.00003 0.00128 0.00125 1.92694 A45 1.99042 0.00007 -0.00020 0.00038 0.00018 1.99060 A46 1.87217 -0.00003 0.00001 -0.00014 -0.00013 1.87204 A47 1.87606 -0.00006 0.00006 -0.00074 -0.00068 1.87538 A48 1.88040 -0.00008 0.00026 -0.00018 0.00007 1.88047 A49 1.91714 0.00003 0.00006 0.00100 0.00106 1.91820 A50 1.98134 0.00014 0.00010 0.00025 0.00035 1.98169 A51 1.92528 0.00002 -0.00033 -0.00064 -0.00098 1.92430 A52 1.88122 -0.00008 0.00016 -0.00031 -0.00015 1.88107 A53 1.87340 -0.00001 -0.00005 0.00050 0.00045 1.87385 A54 1.88177 -0.00010 0.00007 -0.00081 -0.00074 1.88104 A55 1.94309 0.00001 0.00000 0.00027 0.00027 1.94336 A56 1.93995 -0.00001 0.00007 0.00021 0.00028 1.94023 A57 1.92103 -0.00001 0.00003 -0.00019 -0.00016 1.92088 A58 1.88917 0.00000 -0.00004 -0.00016 -0.00021 1.88896 A59 1.88337 0.00000 -0.00004 -0.00010 -0.00014 1.88323 A60 1.88528 0.00002 -0.00003 -0.00004 -0.00008 1.88520 A61 1.89638 0.00005 -0.00012 0.00062 0.00050 1.89688 D1 1.21358 0.00012 0.00011 -0.00175 -0.00164 1.21194 D2 -0.64091 0.00000 0.00021 -0.00299 -0.00277 -0.64368 D3 -2.85808 0.00006 0.00016 -0.00317 -0.00300 -2.86108 D4 -3.00413 0.00006 0.00025 -0.00268 -0.00243 -3.00655 D5 1.42457 -0.00007 0.00035 -0.00391 -0.00356 1.42101 D6 -0.79260 0.00000 0.00030 -0.00410 -0.00379 -0.79639 D7 -0.92798 0.00007 0.00015 -0.00207 -0.00192 -0.92989 D8 -2.78246 -0.00006 0.00025 -0.00330 -0.00305 -2.78551 D9 1.28355 0.00001 0.00020 -0.00349 -0.00329 1.28027 D10 0.03067 -0.00006 -0.00035 0.00312 0.00277 0.03344 D11 -2.05403 -0.00002 0.00023 0.00392 0.00415 -2.04988 D12 2.13733 0.00000 0.00004 0.00424 0.00428 2.14161 D13 -2.01202 -0.00005 -0.00015 0.00418 0.00403 -2.00799 D14 2.18647 0.00000 0.00042 0.00498 0.00541 2.19188 D15 0.09464 0.00001 0.00024 0.00530 0.00554 0.10018 D16 2.11893 -0.00006 -0.00043 0.00367 0.00324 2.12217 D17 0.03424 -0.00002 0.00014 0.00447 0.00462 0.03885 D18 -2.05759 0.00000 -0.00004 0.00479 0.00475 -2.05284 D19 -2.96227 -0.00006 -0.00049 -0.00946 -0.00995 -2.97222 D20 1.29560 -0.00010 -0.00047 -0.00924 -0.00971 1.28590 D21 -0.87969 -0.00007 -0.00081 -0.00937 -0.01018 -0.88988 D22 -1.25404 -0.00008 0.00027 -0.00444 -0.00417 -1.25821 D23 0.86493 -0.00006 -0.00004 -0.00429 -0.00434 0.86059 D24 2.93903 -0.00011 0.00004 -0.00517 -0.00513 2.93391 D25 0.59026 0.00005 -0.00024 -0.00382 -0.00405 0.58621 D26 2.70923 0.00006 -0.00055 -0.00367 -0.00422 2.70501 D27 -1.49985 0.00002 -0.00046 -0.00455 -0.00501 -1.50486 D28 2.82702 0.00000 0.00028 -0.00333 -0.00305 2.82396 D29 -1.33720 0.00001 -0.00004 -0.00318 -0.00322 -1.34042 D30 0.73690 -0.00003 0.00005 -0.00406 -0.00401 0.73289 D31 0.97398 0.00001 0.00037 0.00154 0.00192 0.97589 D32 -1.09195 0.00005 0.00083 0.00298 0.00381 -1.08813 D33 3.03397 0.00010 0.00096 0.00278 0.00374 3.03770 D34 -0.94347 0.00002 0.00062 0.00166 0.00228 -0.94120 D35 -3.00940 0.00006 0.00108 0.00309 0.00417 -3.00522 D36 1.11652 0.00011 0.00120 0.00289 0.00410 1.12061 D37 3.14116 0.00000 0.00021 0.00160 0.00181 -3.14021 D38 1.07524 0.00004 0.00067 0.00304 0.00371 1.07895 D39 -1.08203 0.00009 0.00080 0.00284 0.00363 -1.07840 D40 1.05574 0.00003 0.00124 -0.00051 0.00073 1.05647 D41 -3.11984 0.00003 0.00124 -0.00039 0.00085 -3.11899 D42 -1.03186 0.00004 0.00126 -0.00043 0.00083 -1.03103 D43 -3.08887 -0.00007 0.00116 -0.00191 -0.00074 -3.08962 D44 -0.98127 -0.00007 0.00116 -0.00179 -0.00063 -0.98190 D45 1.10671 -0.00007 0.00119 -0.00183 -0.00064 1.10606 D46 -1.00016 0.00000 0.00164 -0.00084 0.00079 -0.99936 D47 1.10744 -0.00001 0.00163 -0.00072 0.00091 1.10835 D48 -3.08776 0.00000 0.00166 -0.00077 0.00089 -3.08687 D49 0.02297 -0.00003 -0.00030 0.00478 0.00448 0.02746 D50 2.11270 0.00001 -0.00018 0.00617 0.00599 2.11869 D51 -2.06538 -0.00003 -0.00010 0.00580 0.00571 -2.05967 D52 -2.07213 -0.00004 0.00020 0.00467 0.00487 -2.06725 D53 0.01761 0.00001 0.00032 0.00606 0.00638 0.02398 D54 2.12271 -0.00004 0.00040 0.00569 0.00610 2.12881 D55 2.09433 0.00003 -0.00009 0.00600 0.00590 2.10023 D56 -2.09912 0.00007 0.00002 0.00739 0.00741 -2.09171 D57 0.00598 0.00003 0.00011 0.00702 0.00713 0.01311 D58 1.23693 0.00002 0.00003 -0.00352 -0.00349 1.23345 D59 -0.63473 -0.00002 0.00068 -0.00420 -0.00353 -0.63826 D60 -2.82016 -0.00002 0.00024 -0.00416 -0.00392 -2.82408 D61 -0.86555 0.00002 -0.00012 -0.00436 -0.00449 -0.87004 D62 -2.73721 -0.00002 0.00052 -0.00505 -0.00453 -2.74174 D63 1.36054 -0.00002 0.00008 -0.00500 -0.00492 1.35562 D64 -2.95632 0.00002 0.00000 -0.00444 -0.00444 -2.96077 D65 1.45519 -0.00003 0.00064 -0.00512 -0.00448 1.45071 D66 -0.73023 -0.00003 0.00020 -0.00508 -0.00488 -0.73511 D67 -1.27733 -0.00001 0.00034 -0.00261 -0.00227 -1.27960 D68 0.78482 -0.00003 -0.00007 -0.00265 -0.00272 0.78210 D69 2.90462 -0.00007 0.00002 -0.00422 -0.00420 2.90042 D70 0.59633 0.00010 0.00040 -0.00223 -0.00183 0.59450 D71 2.65848 0.00008 -0.00002 -0.00227 -0.00228 2.65619 D72 -1.50490 0.00005 0.00007 -0.00384 -0.00377 -1.50867 D73 2.77969 0.00005 0.00004 -0.00204 -0.00200 2.77769 D74 -1.44135 0.00002 -0.00038 -0.00207 -0.00245 -1.44381 D75 0.67845 -0.00001 -0.00029 -0.00365 -0.00394 0.67451 D76 0.96814 -0.00003 -0.00073 0.00154 0.00081 0.96894 D77 3.04715 0.00003 -0.00080 0.00226 0.00147 3.04862 D78 -1.08799 -0.00009 -0.00079 0.00181 0.00102 -1.08697 D79 -0.96218 0.00000 -0.00051 0.00097 0.00046 -0.96172 D80 1.11683 0.00006 -0.00057 0.00169 0.00112 1.11795 D81 -3.01831 -0.00006 -0.00056 0.00123 0.00067 -3.01764 D82 -3.13752 0.00000 -0.00016 0.00117 0.00101 -3.13651 D83 -1.05851 0.00007 -0.00022 0.00189 0.00167 -1.05684 D84 1.08954 -0.00005 -0.00021 0.00143 0.00122 1.09076 D85 3.04156 -0.00006 0.00172 0.01078 0.01249 3.05405 D86 -1.18267 -0.00003 0.00166 0.01097 0.01263 -1.17004 D87 0.93630 -0.00002 0.00183 0.01196 0.01379 0.95008 D88 1.18815 0.00005 0.00164 0.01170 0.01334 1.20149 D89 -3.03608 0.00007 0.00158 0.01189 0.01347 -3.02261 D90 -0.91711 0.00009 0.00175 0.01288 0.01463 -0.90248 D91 -1.02406 0.00001 0.00143 0.01099 0.01242 -1.01164 D92 1.03489 0.00004 0.00137 0.01118 0.01256 1.04745 D93 -3.12933 0.00005 0.00154 0.01218 0.01372 -3.11561 D94 -2.99325 0.00007 0.00035 0.01325 0.01360 -2.97965 D95 -0.88581 0.00007 0.00066 0.01375 0.01441 -0.87139 D96 1.22827 0.00005 0.00057 0.01241 0.01299 1.24126 D97 -1.15154 0.00002 0.00091 0.01302 0.01393 -1.13761 D98 0.95590 0.00002 0.00122 0.01352 0.01474 0.97064 D99 3.06998 0.00000 0.00113 0.01218 0.01332 3.08330 D100 1.06048 -0.00002 0.00054 0.01208 0.01262 1.07311 D101 -3.11526 -0.00002 0.00086 0.01258 0.01343 -3.10182 D102 -1.00118 -0.00004 0.00077 0.01124 0.01201 -0.98917 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.027953 0.001800 NO RMS Displacement 0.005623 0.001200 NO Predicted change in Energy=-5.979701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014487 -0.008912 0.024093 2 6 0 -0.011832 0.001796 1.563026 3 6 0 1.467101 -0.018806 2.000455 4 6 0 1.934663 -1.461446 1.672725 5 6 0 0.679614 -2.090393 1.046746 6 6 0 0.492198 -1.432633 -0.330436 7 1 0 1.432210 -1.367892 -0.878985 8 1 0 -0.221347 -1.973157 -0.951659 9 6 0 -0.464137 -1.455694 1.875669 10 6 0 -1.862836 -1.816327 1.373131 11 1 0 -2.057691 -2.874947 1.556823 12 1 0 -2.620733 -1.248385 1.916444 13 1 0 -2.012234 -1.636673 0.310720 14 6 0 -0.420714 -1.803471 3.362082 15 1 0 -0.587556 -2.874201 3.498479 16 1 0 0.522802 -1.551019 3.839776 17 1 0 -1.215660 -1.279131 3.896367 18 1 0 0.685341 -3.180448 1.026762 19 1 0 2.774995 -1.477958 0.979557 20 1 0 2.244406 -1.996816 2.569428 21 1 0 2.036365 0.739358 1.468597 22 1 0 1.546785 0.198326 3.065347 23 6 0 -0.820829 1.132562 2.157670 24 1 0 -1.869661 1.071145 1.858686 25 1 0 -0.775258 1.118787 3.248224 26 1 0 -0.430258 2.092265 1.815723 27 1 0 -1.037088 0.144144 -0.333486 28 8 0 0.799078 1.043780 -0.468642 29 1 0 0.665981 1.117474 -1.415484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538973 0.000000 3 C 2.470063 1.542405 0.000000 4 C 2.937180 2.437612 1.551525 0.000000 5 C 2.420776 2.263161 2.412710 1.537066 0.000000 6 C 1.552225 2.428339 2.895237 2.468641 1.537662 7 H 2.180667 3.150353 3.180004 2.602390 2.190171 8 H 2.202984 3.204368 3.922413 3.434765 2.195244 9 C 2.392425 1.557756 2.410373 2.407376 1.548587 10 C 2.915998 2.601508 3.835766 3.825793 2.577924 11 H 3.839023 3.530046 4.558345 4.236780 2.892843 12 H 3.451058 2.914484 4.269580 4.566883 3.515343 13 H 2.592827 2.873057 4.192669 4.178966 2.827303 14 C 3.811513 2.581236 2.933071 2.918683 2.579500 15 H 4.539785 3.514085 3.823477 3.419187 2.868983 16 H 4.150447 2.807251 2.573418 2.587950 2.848952 17 H 4.248621 2.921379 3.518539 3.860358 3.517179 18 H 3.399080 3.301561 3.399295 2.221045 1.090253 19 H 3.294270 3.208818 2.209512 1.089455 2.184081 20 H 3.941205 3.177721 2.200104 1.089330 2.185381 21 H 2.617728 2.178997 1.087081 2.212588 3.166421 22 H 3.424872 2.173679 1.089721 2.201065 3.172533 23 C 2.550549 1.512187 2.566124 3.815335 3.724636 24 H 2.823815 2.163897 3.513129 4.574000 4.141663 25 H 3.499357 2.161105 2.806995 4.059983 4.154755 26 H 2.792445 2.146857 2.844419 4.271084 4.395198 27 H 1.094076 2.160595 3.427069 3.928626 3.137716 28 O 1.418745 2.423011 2.769798 3.485852 3.483348 29 H 1.950427 3.252028 3.688029 4.218698 4.043906 6 7 8 9 10 6 C 0.000000 7 H 1.090285 0.000000 8 H 1.089601 1.762350 0.000000 9 C 2.404580 3.345439 2.884528 0.000000 10 C 2.931816 4.016273 2.850216 1.529366 0.000000 11 H 3.484816 4.514840 3.236953 2.157627 1.091965 12 H 3.843534 4.924942 3.808985 2.166921 1.091859 13 H 2.593239 3.654016 2.216777 2.208716 1.087801 14 C 3.821729 4.648624 4.321678 1.527173 2.456788 15 H 4.231379 5.050803 4.555185 2.158913 2.694911 16 H 4.172004 4.809082 4.867217 2.200193 3.441801 17 H 4.561382 5.461052 4.997368 2.163142 2.659726 18 H 2.221294 2.734053 2.488732 2.239803 2.911014 19 H 2.632356 2.295509 3.599010 3.360876 4.666783 20 H 3.434785 3.598161 4.298669 2.847862 4.281722 21 H 3.215357 3.211954 4.279327 3.352084 4.663090 22 H 3.911972 4.245459 4.896730 2.862677 4.306732 23 C 3.807221 4.533181 4.435402 2.627893 3.224473 24 H 4.079159 4.934177 4.459009 2.891488 2.928021 25 H 4.574165 5.300032 5.244611 2.934050 3.648793 26 H 4.228691 4.764759 4.922368 3.548627 4.186318 27 H 2.196577 2.946397 2.351709 2.787135 2.727241 28 O 2.499180 2.526936 3.221255 3.652243 4.319505 29 H 2.776793 2.655557 3.248767 4.327823 4.772680 11 12 13 14 15 11 H 0.000000 12 H 1.758422 0.000000 13 H 1.757317 1.760508 0.000000 14 C 2.662088 2.690367 3.445514 0.000000 15 H 2.435431 3.046296 3.704456 1.092201 0.000000 16 H 3.691016 3.697648 4.346030 1.087265 1.760735 17 H 2.954507 2.428018 3.690425 1.091940 1.759853 18 H 2.810431 3.931225 3.189494 2.927992 2.797040 19 H 5.063562 5.481271 4.836330 3.999367 4.427325 20 H 4.506054 4.965492 4.832231 2.787211 3.106919 21 H 5.461893 5.083330 4.835013 4.011047 4.905424 22 H 4.971207 4.558635 4.860227 2.822463 3.766091 23 C 4.236858 2.994453 3.535439 3.198592 4.231588 24 H 3.962085 2.438783 3.122308 3.552896 4.460771 25 H 4.522762 3.283735 4.213264 2.945888 4.005223 26 H 5.233427 3.996031 4.321187 4.191429 5.246160 27 H 3.705375 3.083708 2.130075 4.222600 4.898617 28 O 5.255479 4.757916 3.961781 4.926376 5.745553 29 H 5.673837 5.244189 4.211643 5.704206 6.453825 16 17 18 19 20 16 H 0.000000 17 H 1.760504 0.000000 18 H 3.254920 3.932359 0.000000 19 H 3.641231 4.946983 2.695802 0.000000 20 H 2.185507 3.774639 2.492285 1.754545 0.000000 21 H 3.627559 4.532553 4.169576 2.387724 2.956646 22 H 2.169905 3.241077 4.039062 2.944308 2.356111 23 C 3.440411 2.999204 4.706331 4.597033 4.399798 24 H 4.065014 3.178625 5.029531 5.370626 5.181032 25 H 3.027004 2.522707 5.054865 4.949164 4.391596 26 H 4.275351 4.038842 5.446882 4.870248 4.943934 27 H 4.766860 4.466460 3.983711 4.345949 4.876354 28 O 5.037040 5.339325 4.482552 3.515778 4.534763 29 H 5.895685 6.123729 4.943387 4.113444 5.298089 21 22 23 24 25 21 H 0.000000 22 H 1.755566 0.000000 23 C 2.965298 2.702272 0.000000 24 H 3.939454 3.726922 1.092342 0.000000 25 H 3.349068 2.504511 1.091592 1.769407 0.000000 26 H 2.834623 3.009529 1.091102 1.765336 1.765996 27 H 3.612188 4.269825 2.688791 2.521533 3.721173 28 O 2.318717 3.709843 3.086988 3.541098 4.037233 29 H 3.215408 4.658164 3.870176 4.141475 4.881325 26 27 28 29 26 H 0.000000 27 H 2.963532 0.000000 28 O 2.798019 2.049175 0.000000 29 H 3.548613 2.240209 0.958986 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 -1.265380 0.267177 0.684464 2 6 0 -0.188602 0.654243 -0.344693 3 6 0 -0.420731 -0.238361 -1.580973 4 6 0 0.043942 -1.645060 -1.119988 5 6 0 0.451416 -1.404895 0.342494 6 6 0 -0.845624 -1.158967 1.130916 7 1 0 -1.622476 -1.876427 0.865447 8 1 0 -0.690528 -1.216703 2.207875 9 6 0 1.079987 0.009370 0.288886 10 6 0 1.466248 0.564462 1.660613 11 1 0 2.307137 -0.003842 2.063509 12 1 0 1.789662 1.603674 1.573449 13 1 0 0.665198 0.527103 2.395620 14 6 0 2.320794 0.104353 -0.596345 15 1 0 3.125197 -0.502865 -0.175482 16 1 0 2.152414 -0.229276 -1.617366 17 1 0 2.677998 1.135407 -0.637174 18 1 0 1.092805 -2.179549 0.763425 19 1 0 -0.748525 -2.388952 -1.194381 20 1 0 0.882914 -2.005646 -1.713910 21 1 0 -1.465586 -0.217175 -1.880262 22 1 0 0.168750 0.124901 -2.422427 23 6 0 -0.149467 2.135704 -0.645441 24 1 0 0.068933 2.718088 0.252525 25 1 0 0.610143 2.365842 -1.394842 26 1 0 -1.115324 2.464745 -1.031906 27 1 0 -1.227453 0.968235 1.523559 28 8 0 -2.551663 0.342036 0.090568 29 1 0 -3.213459 0.247989 0.778198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4953434 1.1282749 1.0581928 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.6117590724 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 582 RedAO= T EigKep= 7.63D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567381/Gau-32592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001395 -0.000055 -0.000625 Ang= -0.18 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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(RM062X) = -467.083525067 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0062 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.000125680 -0.000073849 -0.000122059 2 6 0.000113046 -0.000043709 -0.000163456 3 6 0.000025636 0.000009851 -0.000011625 4 6 0.000219784 -0.000024994 0.000090096 5 6 -0.000011517 -0.000180736 -0.000003161 6 6 -0.000054558 0.000003365 -0.000145224 7 1 -0.000077648 -0.000008430 -0.000008325 8 1 0.000076328 0.000084604 0.000058744 9 6 -0.000070641 0.000097787 0.000229537 10 6 -0.000169124 -0.000028741 -0.000031617 11 1 -0.000007871 0.000092634 -0.000002995 12 1 0.000058610 -0.000037054 -0.000104570 13 1 -0.000030443 -0.000065382 0.000136048 14 6 -0.000102750 -0.000055081 0.000044266 15 1 0.000037509 0.000104966 -0.000022647 16 1 -0.000085020 0.000031702 -0.000012643 17 1 0.000125658 -0.000081295 -0.000007085 18 1 0.000009227 0.000214372 0.000008583 19 1 -0.000061636 0.000005775 0.000080964 20 1 -0.000049551 0.000100211 -0.000095023 21 1 -0.000076449 -0.000097141 0.000089954 22 1 0.000049027 0.000029674 -0.000037659 23 6 -0.000070041 0.000096805 0.000067700 24 1 0.000109082 0.000017467 -0.000018467 25 1 -0.000009916 -0.000048891 -0.000098418 26 1 -0.000040229 -0.000128467 0.000038876 27 1 0.000228948 -0.000052782 0.000012964 28 8 -0.000052282 0.000106611 0.000231952 29 1 0.000042503 -0.000069272 -0.000204712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231952 RMS 0.000093538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222794 RMS 0.000052467 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= -1.02D-05 DEPred=-5.98D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 6.82D-02 DXNew= 1.1973D+00 2.0451D-01 Trust test= 1.71D+00 RLast= 6.82D-02 DXMaxT set to 7.12D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00055 0.00234 0.00356 0.00398 0.00846 Eigenvalues --- 0.01256 0.02234 0.02592 0.02879 0.03381 Eigenvalues --- 0.03543 0.03770 0.04060 0.04378 0.04897 Eigenvalues --- 0.04982 0.05128 0.05156 0.05183 0.05229 Eigenvalues --- 0.05265 0.05485 0.05560 0.05642 0.05661 Eigenvalues --- 0.05940 0.06037 0.06258 0.06722 0.06793 Eigenvalues --- 0.06875 0.07052 0.07687 0.07998 0.09010 Eigenvalues --- 0.09349 0.10599 0.11104 0.13109 0.14259 Eigenvalues --- 0.15574 0.15962 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16038 0.16126 0.16315 0.16798 Eigenvalues --- 0.17381 0.22687 0.23518 0.25554 0.25801 Eigenvalues --- 0.26374 0.27967 0.28092 0.28344 0.29368 Eigenvalues --- 0.29553 0.30711 0.31976 0.32025 0.32057 Eigenvalues --- 0.32112 0.32144 0.32154 0.32199 0.32207 Eigenvalues --- 0.32230 0.32260 0.32270 0.32276 0.32400 Eigenvalues --- 0.32519 0.32743 0.33443 0.39245 0.44301 Eigenvalues --- 0.60118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.14937588D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67763 -0.49979 -0.23591 0.05762 0.00045 Iteration 1 RMS(Cart)= 0.00882710 RMS(Int)= 0.00008944 Iteration 2 RMS(Cart)= 0.00009313 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90824 0.00006 -0.00093 -0.00004 -0.00097 2.90727 R2 2.93328 -0.00010 0.00002 -0.00027 -0.00024 2.93304 R3 2.06750 -0.00022 0.00036 -0.00046 -0.00010 2.06741 R4 2.68104 0.00002 -0.00030 -0.00027 -0.00057 2.68048 R5 2.91472 0.00003 0.00004 0.00051 0.00055 2.91528 R6 2.94373 -0.00001 -0.00019 -0.00027 -0.00047 2.94327 R7 2.85762 -0.00004 -0.00002 0.00001 -0.00001 2.85761 R8 2.93196 -0.00007 0.00006 0.00005 0.00011 2.93207 R9 2.05429 -0.00015 0.00021 -0.00037 -0.00016 2.05413 R10 2.05927 -0.00003 -0.00009 0.00000 -0.00010 2.05918 R11 2.90463 0.00010 -0.00067 -0.00021 -0.00088 2.90376 R12 2.05877 -0.00009 -0.00001 -0.00021 -0.00021 2.05856 R13 2.05854 -0.00015 0.00029 -0.00039 -0.00011 2.05843 R14 2.90576 0.00011 0.00053 0.00024 0.00076 2.90652 R15 2.92640 0.00009 -0.00039 0.00055 0.00015 2.92656 R16 2.06028 -0.00022 0.00018 -0.00043 -0.00025 2.06003 R17 2.06034 -0.00006 0.00003 -0.00005 -0.00003 2.06031 R18 2.05905 -0.00012 0.00014 -0.00035 -0.00020 2.05884 R19 2.89008 0.00015 -0.00023 0.00031 0.00008 2.89016 R20 2.88594 0.00000 -0.00025 0.00001 -0.00024 2.88570 R21 2.06351 -0.00009 0.00007 -0.00020 -0.00013 2.06339 R22 2.06331 -0.00011 0.00006 -0.00022 -0.00016 2.06316 R23 2.05565 -0.00014 0.00015 -0.00021 -0.00007 2.05558 R24 2.06396 -0.00011 -0.00001 -0.00025 -0.00026 2.06371 R25 2.05463 -0.00007 0.00011 -0.00011 0.00000 2.05463 R26 2.06347 -0.00014 0.00018 -0.00034 -0.00016 2.06331 R27 2.06423 -0.00010 0.00005 -0.00024 -0.00018 2.06405 R28 2.06281 -0.00009 0.00004 -0.00018 -0.00014 2.06267 R29 2.06188 -0.00014 0.00002 -0.00028 -0.00026 2.06162 R30 1.81222 0.00019 -0.00011 0.00030 0.00019 1.81241 A1 1.80721 0.00001 -0.00055 -0.00006 -0.00061 1.80659 A2 1.90441 0.00004 -0.00053 0.00006 -0.00047 1.90394 A3 1.91893 -0.00003 0.00056 0.00000 0.00057 1.91950 A4 1.93774 -0.00004 -0.00007 -0.00059 -0.00066 1.93709 A5 1.99770 0.00004 0.00020 0.00064 0.00084 1.99853 A6 1.89512 -0.00001 0.00032 -0.00007 0.00026 1.89537 A7 1.85997 -0.00002 -0.00026 0.00076 0.00050 1.86046 A8 1.76571 0.00005 0.00014 -0.00048 -0.00034 1.76538 A9 1.97959 0.00003 -0.00011 0.00049 0.00038 1.97997 A10 1.78134 0.00003 0.00060 -0.00030 0.00030 1.78164 A11 1.99482 0.00000 -0.00054 -0.00010 -0.00064 1.99419 A12 2.05486 -0.00008 0.00025 -0.00036 -0.00012 2.05474 A13 1.81468 0.00002 0.00013 0.00041 0.00053 1.81520 A14 1.93269 -0.00001 -0.00012 -0.00092 -0.00103 1.93165 A15 1.92260 0.00002 0.00065 0.00089 0.00154 1.92414 A16 1.96853 0.00000 0.00010 -0.00030 -0.00020 1.96833 A17 1.94943 -0.00001 0.00014 0.00016 0.00030 1.94974 A18 1.87638 -0.00002 -0.00083 -0.00020 -0.00104 1.87534 A19 1.79305 -0.00003 -0.00052 -0.00036 -0.00089 1.79216 A20 1.96160 0.00001 0.00052 0.00038 0.00090 1.96250 A21 1.94850 -0.00001 -0.00019 -0.00037 -0.00056 1.94794 A22 1.94388 0.00001 0.00102 0.00063 0.00165 1.94554 A23 1.94584 0.00002 -0.00051 -0.00051 -0.00101 1.94482 A24 1.87232 0.00000 -0.00030 0.00021 -0.00009 1.87222 A25 1.86423 -0.00002 0.00024 -0.00016 0.00007 1.86430 A26 1.78991 0.00001 -0.00026 -0.00003 -0.00029 1.78962 A27 1.99576 0.00000 -0.00019 0.00013 -0.00006 1.99570 A28 1.78653 0.00003 0.00041 0.00009 0.00049 1.78703 A29 1.99535 0.00000 -0.00032 -0.00015 -0.00047 1.99488 A30 2.00807 -0.00002 0.00020 0.00011 0.00031 2.00839 A31 1.80038 -0.00002 0.00016 0.00019 0.00033 1.80072 A32 1.91972 0.00000 0.00019 -0.00026 -0.00006 1.91965 A33 1.95138 -0.00002 0.00103 -0.00013 0.00090 1.95228 A34 1.95081 0.00001 -0.00093 -0.00028 -0.00121 1.94960 A35 1.95870 0.00004 0.00035 0.00048 0.00083 1.95954 A36 1.88306 -0.00002 -0.00074 -0.00001 -0.00076 1.88231 A37 1.63243 -0.00007 -0.00029 0.00005 -0.00024 1.63219 A38 2.00449 0.00003 0.00119 0.00037 0.00155 2.00604 A39 1.98248 0.00004 -0.00065 -0.00084 -0.00149 1.98100 A40 1.98552 0.00004 -0.00108 -0.00025 -0.00133 1.98419 A41 1.98959 0.00001 0.00112 0.00035 0.00147 1.99106 A42 1.86725 -0.00005 -0.00024 0.00029 0.00004 1.86729 A43 1.91402 0.00001 -0.00061 -0.00033 -0.00094 1.91309 A44 1.92694 0.00002 0.00099 0.00031 0.00130 1.92824 A45 1.99060 0.00008 0.00027 0.00015 0.00043 1.99103 A46 1.87204 -0.00001 -0.00011 -0.00014 -0.00025 1.87179 A47 1.87538 -0.00004 -0.00057 -0.00009 -0.00066 1.87472 A48 1.88047 -0.00005 -0.00003 0.00007 0.00004 1.88051 A49 1.91820 -0.00003 0.00088 0.00015 0.00103 1.91923 A50 1.98169 -0.00001 0.00010 -0.00033 -0.00022 1.98146 A51 1.92430 0.00011 -0.00070 0.00010 -0.00060 1.92370 A52 1.88107 0.00001 -0.00016 0.00037 0.00021 1.88128 A53 1.87385 -0.00002 0.00046 0.00017 0.00063 1.87448 A54 1.88104 -0.00006 -0.00058 -0.00043 -0.00101 1.88003 A55 1.94336 -0.00001 0.00024 0.00000 0.00024 1.94360 A56 1.94023 -0.00006 0.00022 -0.00028 -0.00006 1.94017 A57 1.92088 0.00000 -0.00011 0.00004 -0.00007 1.92081 A58 1.88896 0.00003 -0.00018 0.00010 -0.00008 1.88888 A59 1.88323 0.00000 -0.00011 -0.00007 -0.00018 1.88305 A60 1.88520 0.00003 -0.00008 0.00023 0.00014 1.88535 A61 1.89688 -0.00003 0.00044 -0.00032 0.00013 1.89701 D1 1.21194 0.00002 -0.00192 -0.00245 -0.00437 1.20757 D2 -0.64368 -0.00002 -0.00255 -0.00217 -0.00471 -0.64839 D3 -2.86108 0.00003 -0.00289 -0.00167 -0.00455 -2.86564 D4 -3.00655 0.00000 -0.00253 -0.00313 -0.00566 -3.01221 D5 1.42101 -0.00005 -0.00316 -0.00284 -0.00601 1.41501 D6 -0.79639 0.00000 -0.00350 -0.00234 -0.00585 -0.80224 D7 -0.92989 -0.00001 -0.00213 -0.00317 -0.00530 -0.93519 D8 -2.78551 -0.00005 -0.00275 -0.00288 -0.00564 -2.79115 D9 1.28027 0.00000 -0.00310 -0.00239 -0.00548 1.27479 D10 0.03344 -0.00001 0.00298 0.00247 0.00544 0.03888 D11 -2.04988 -0.00001 0.00388 0.00281 0.00670 -2.04318 D12 2.14161 0.00002 0.00402 0.00309 0.00710 2.14872 D13 -2.00799 -0.00004 0.00394 0.00270 0.00664 -2.00135 D14 2.19188 -0.00004 0.00484 0.00305 0.00789 2.19977 D15 0.10018 -0.00001 0.00498 0.00332 0.00830 0.10848 D16 2.12217 -0.00003 0.00341 0.00277 0.00618 2.12835 D17 0.03885 -0.00003 0.00432 0.00312 0.00744 0.04629 D18 -2.05284 0.00000 0.00445 0.00339 0.00784 -2.04500 D19 -2.97222 -0.00006 -0.00768 -0.00828 -0.01596 -2.98818 D20 1.28590 -0.00007 -0.00749 -0.00861 -0.01610 1.26980 D21 -0.88988 -0.00004 -0.00780 -0.00824 -0.01604 -0.90592 D22 -1.25821 -0.00001 -0.00349 -0.00007 -0.00356 -1.26177 D23 0.86059 -0.00001 -0.00336 -0.00066 -0.00402 0.85657 D24 2.93391 -0.00002 -0.00406 -0.00093 -0.00498 2.92892 D25 0.58621 0.00005 -0.00319 -0.00047 -0.00366 0.58254 D26 2.70501 0.00005 -0.00306 -0.00106 -0.00413 2.70088 D27 -1.50486 0.00004 -0.00376 -0.00133 -0.00509 -1.50995 D28 2.82396 -0.00003 -0.00277 -0.00122 -0.00399 2.81997 D29 -1.34042 -0.00003 -0.00264 -0.00181 -0.00445 -1.34487 D30 0.73289 -0.00004 -0.00334 -0.00208 -0.00541 0.72748 D31 0.97589 -0.00002 0.00115 0.00085 0.00200 0.97789 D32 -1.08813 -0.00004 0.00217 0.00100 0.00317 -1.08496 D33 3.03770 -0.00003 0.00207 0.00101 0.00309 3.04079 D34 -0.94120 -0.00002 0.00121 0.00028 0.00149 -0.93971 D35 -3.00522 -0.00004 0.00223 0.00042 0.00266 -3.00257 D36 1.12061 -0.00004 0.00213 0.00044 0.00257 1.12319 D37 -3.14021 0.00001 0.00127 0.00089 0.00215 -3.13806 D38 1.07895 -0.00001 0.00229 0.00104 0.00332 1.08227 D39 -1.07840 -0.00001 0.00219 0.00105 0.00324 -1.07516 D40 1.05647 0.00000 0.00042 -0.00408 -0.00365 1.05282 D41 -3.11899 -0.00001 0.00051 -0.00414 -0.00364 -3.12263 D42 -1.03103 0.00000 0.00047 -0.00401 -0.00354 -1.03457 D43 -3.08962 -0.00001 -0.00045 -0.00273 -0.00318 -3.09280 D44 -0.98190 -0.00002 -0.00037 -0.00280 -0.00317 -0.98507 D45 1.10606 -0.00001 -0.00040 -0.00267 -0.00307 1.10299 D46 -0.99936 -0.00003 0.00013 -0.00355 -0.00342 -1.00278 D47 1.10835 -0.00004 0.00021 -0.00361 -0.00340 1.10495 D48 -3.08687 -0.00003 0.00018 -0.00348 -0.00330 -3.09017 D49 0.02746 -0.00001 0.00396 0.00072 0.00468 0.03213 D50 2.11869 0.00000 0.00513 0.00143 0.00655 2.12525 D51 -2.05967 -0.00001 0.00496 0.00171 0.00667 -2.05300 D52 -2.06725 -0.00001 0.00398 0.00172 0.00570 -2.06155 D53 0.02398 0.00000 0.00514 0.00244 0.00758 0.03156 D54 2.12881 -0.00001 0.00497 0.00272 0.00769 2.13650 D55 2.10023 0.00003 0.00488 0.00209 0.00697 2.10720 D56 -2.09171 0.00003 0.00604 0.00280 0.00885 -2.08287 D57 0.01311 0.00002 0.00587 0.00308 0.00896 0.02207 D58 1.23345 0.00002 -0.00304 -0.00056 -0.00360 1.22985 D59 -0.63826 -0.00001 -0.00346 -0.00059 -0.00405 -0.64231 D60 -2.82408 0.00000 -0.00341 -0.00079 -0.00420 -2.82828 D61 -0.87004 0.00002 -0.00385 -0.00110 -0.00495 -0.87498 D62 -2.74174 -0.00001 -0.00427 -0.00113 -0.00540 -2.74714 D63 1.35562 0.00000 -0.00422 -0.00133 -0.00555 1.35007 D64 -2.96077 0.00000 -0.00381 -0.00145 -0.00526 -2.96603 D65 1.45071 -0.00003 -0.00423 -0.00148 -0.00571 1.44500 D66 -0.73511 -0.00002 -0.00418 -0.00168 -0.00587 -0.74098 D67 -1.27960 -0.00001 -0.00235 -0.00206 -0.00441 -1.28401 D68 0.78210 -0.00001 -0.00248 -0.00239 -0.00487 0.77723 D69 2.90042 0.00000 -0.00386 -0.00227 -0.00612 2.89429 D70 0.59450 0.00001 -0.00240 -0.00211 -0.00451 0.58999 D71 2.65619 0.00000 -0.00253 -0.00244 -0.00497 2.65122 D72 -1.50867 0.00002 -0.00390 -0.00232 -0.00623 -1.51490 D73 2.77769 0.00001 -0.00205 -0.00200 -0.00405 2.77364 D74 -1.44381 0.00000 -0.00218 -0.00233 -0.00451 -1.44832 D75 0.67451 0.00002 -0.00356 -0.00221 -0.00577 0.66875 D76 0.96894 0.00001 0.00147 0.00058 0.00205 0.97100 D77 3.04862 0.00003 0.00233 0.00094 0.00327 3.05188 D78 -1.08697 0.00000 0.00202 0.00141 0.00343 -1.08354 D79 -0.96172 0.00002 0.00117 0.00074 0.00191 -0.95982 D80 1.11795 0.00003 0.00202 0.00110 0.00312 1.12107 D81 -3.01764 0.00001 0.00172 0.00156 0.00328 -3.01435 D82 -3.13651 0.00000 0.00117 0.00079 0.00196 -3.13455 D83 -1.05684 0.00002 0.00202 0.00116 0.00317 -1.05366 D84 1.09076 -0.00001 0.00172 0.00162 0.00333 1.09410 D85 3.05405 -0.00001 0.00898 0.01372 0.02270 3.07675 D86 -1.17004 -0.00001 0.00907 0.01354 0.02260 -1.14744 D87 0.95008 -0.00001 0.00997 0.01397 0.02394 0.97402 D88 1.20149 0.00003 0.00929 0.01360 0.02289 1.22438 D89 -3.02261 0.00003 0.00938 0.01342 0.02280 -2.99980 D90 -0.90248 0.00003 0.01028 0.01385 0.02413 -0.87834 D91 -1.01164 0.00003 0.00878 0.01311 0.02190 -0.98975 D92 1.04745 0.00003 0.00887 0.01293 0.02180 1.06925 D93 -3.11561 0.00003 0.00978 0.01336 0.02314 -3.09247 D94 -2.97965 0.00006 0.01062 0.01324 0.02386 -2.95579 D95 -0.87139 0.00004 0.01113 0.01360 0.02472 -0.84667 D96 1.24126 0.00003 0.00994 0.01288 0.02282 1.26409 D97 -1.13761 0.00000 0.01054 0.01301 0.02354 -1.11407 D98 0.97064 -0.00002 0.01104 0.01336 0.02440 0.99505 D99 3.08330 -0.00002 0.00985 0.01265 0.02250 3.10580 D100 1.07311 0.00002 0.00973 0.01315 0.02288 1.09598 D101 -3.10182 0.00001 0.01024 0.01350 0.02374 -3.07808 D102 -0.98917 0.00000 0.00905 0.01279 0.02184 -0.96733 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.044911 0.001800 NO RMS Displacement 0.008826 0.001200 NO Predicted change in Energy=-4.792810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017640 -0.007220 0.025026 2 6 0 -0.011354 0.001697 1.563446 3 6 0 1.468651 -0.020731 1.998183 4 6 0 1.933616 -1.464870 1.673100 5 6 0 0.678400 -2.090066 1.044845 6 6 0 0.493177 -1.428842 -0.331426 7 1 0 1.435212 -1.360678 -0.876049 8 1 0 -0.215987 -1.969583 -0.957268 9 6 0 -0.464688 -1.455464 1.874904 10 6 0 -1.863037 -1.817172 1.372040 11 1 0 -2.065133 -2.870448 1.577001 12 1 0 -2.621026 -1.233760 1.898403 13 1 0 -2.005398 -1.659993 0.305146 14 6 0 -0.421675 -1.802010 3.361486 15 1 0 -0.564763 -2.875986 3.498269 16 1 0 0.512924 -1.527253 3.844368 17 1 0 -1.230821 -1.294787 3.890783 18 1 0 0.682570 -3.179941 1.021957 19 1 0 2.776819 -1.485012 0.983702 20 1 0 2.237712 -2.000220 2.571676 21 1 0 2.037455 0.735086 1.462679 22 1 0 1.552552 0.199915 3.061976 23 6 0 -0.817591 1.132459 2.161823 24 1 0 -1.866486 1.074932 1.862635 25 1 0 -0.772183 1.114802 3.252254 26 1 0 -0.424616 2.092177 1.823130 27 1 0 -1.041929 0.141397 -0.329425 28 8 0 0.789764 1.049174 -0.469060 29 1 0 0.664696 1.113725 -1.417766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538459 0.000000 3 C 2.470343 1.542697 0.000000 4 C 2.940798 2.438391 1.551583 0.000000 5 C 2.421312 2.262781 2.411534 1.536601 0.000000 6 C 1.552096 2.427247 2.891609 2.468661 1.538066 7 H 2.180497 3.146388 3.171401 2.599504 2.189658 8 H 2.203432 3.206528 3.920551 3.434293 2.196110 9 C 2.391508 1.557509 2.410696 2.406797 1.548666 10 C 2.914766 2.602623 3.836587 3.824830 2.576903 11 H 3.846938 3.530921 4.559156 4.239679 2.901579 12 H 3.433884 2.906705 4.266948 4.566063 3.513976 13 H 2.600252 2.884570 4.197925 4.174351 2.816893 14 C 3.810051 2.579665 2.933408 2.917484 2.580692 15 H 4.537905 3.511532 3.812809 3.400645 2.860492 16 H 4.144801 2.795561 2.567377 2.595509 2.860328 17 H 4.251319 2.929926 3.534445 3.867907 3.518090 18 H 3.398577 3.301145 3.398757 2.220489 1.090123 19 H 3.303321 3.212525 2.210112 1.089342 2.184763 20 H 3.942600 3.175295 2.199710 1.089272 2.184203 21 H 2.615584 2.178447 1.086997 2.212435 3.162768 22 H 3.425124 2.175014 1.089669 2.201294 3.174425 23 C 2.550430 1.512183 2.565839 3.814985 3.724285 24 H 2.822426 2.163992 3.513116 4.574635 4.142757 25 H 3.499038 2.161003 2.807751 4.058298 4.153074 26 H 2.793971 2.146702 2.842443 4.270404 4.394716 27 H 1.094025 2.159760 3.427398 3.929894 3.134897 28 O 1.418446 2.422825 2.773603 3.495377 3.486995 29 H 1.950320 3.252887 3.688094 4.220517 4.040905 6 7 8 9 10 6 C 0.000000 7 H 1.090271 0.000000 8 H 1.089492 1.761767 0.000000 9 C 2.405432 3.344600 2.889182 0.000000 10 C 2.933316 4.017554 2.856866 1.529407 0.000000 11 H 3.502181 4.533131 3.263958 2.156931 1.091899 12 H 3.835160 4.915970 3.805326 2.167833 1.091775 13 H 2.588732 3.650015 2.211680 2.209019 1.087766 14 C 3.822801 4.647527 4.326896 1.527047 2.456756 15 H 4.228478 5.042887 4.560156 2.159447 2.706927 16 H 4.177000 4.812557 4.876749 2.199925 3.441170 17 H 4.562585 5.462121 4.998884 2.162532 2.648896 18 H 2.221230 2.734705 2.487911 2.239987 2.908576 19 H 2.635856 2.296528 3.599870 3.361916 4.667911 20 H 3.434804 3.597197 4.298259 2.843451 4.276538 21 H 3.207209 3.197589 4.271930 3.350993 4.662196 22 H 3.910281 4.237600 4.897834 2.866823 4.311701 23 C 3.807186 4.529848 4.439969 2.627586 3.227543 24 H 4.080538 4.932930 4.465990 2.892765 2.933421 25 H 4.573185 5.295609 5.248129 2.932220 3.649882 26 H 4.228714 4.760960 4.926666 3.548245 4.189933 27 H 2.195952 2.948094 2.352149 2.782488 2.721249 28 O 2.499493 2.527772 3.219126 3.652537 4.317747 29 H 2.770235 2.647608 3.239514 4.326420 4.771017 11 12 13 14 15 11 H 0.000000 12 H 1.758142 0.000000 13 H 1.756811 1.760438 0.000000 14 C 2.650830 2.701974 3.445224 0.000000 15 H 2.437706 3.079723 3.708113 1.092066 0.000000 16 H 3.686666 3.700616 4.345764 1.087264 1.760760 17 H 2.921022 2.430221 3.686481 1.091855 1.760083 18 H 2.820236 3.933131 3.170052 2.931117 2.789328 19 H 5.071088 5.480559 4.833286 3.998088 4.407269 20 H 4.501238 4.964684 4.822541 2.781264 3.078864 21 H 5.462982 5.076185 4.839520 4.011191 4.894385 22 H 4.971913 4.563778 4.870152 2.827540 3.759593 23 C 4.233396 2.986764 3.557517 3.194848 4.232924 24 H 3.960690 2.429129 3.150378 3.551172 4.469847 25 H 4.512251 3.281292 4.231519 2.939827 4.003740 26 H 5.232544 3.986444 4.345334 4.187032 5.244843 27 H 3.708452 3.057420 2.139149 4.217152 4.897298 28 O 5.263102 4.738159 3.968868 4.926451 5.742937 29 H 5.682801 5.225287 4.217978 5.702891 6.449555 16 17 18 19 20 16 H 0.000000 17 H 1.759784 0.000000 18 H 3.275082 3.930017 0.000000 19 H 3.648344 4.954642 2.694462 0.000000 20 H 2.195071 3.777353 2.492356 1.754348 0.000000 21 H 3.621439 4.549472 4.166220 2.388497 2.958358 22 H 2.162423 3.266224 4.042520 2.942283 2.355936 23 C 3.416914 3.008585 4.706015 4.599881 4.395058 24 H 4.044777 3.183240 5.030742 5.374580 5.177232 25 H 2.997091 2.534598 5.053251 4.949825 4.384748 26 H 4.250254 4.049281 5.446372 4.873408 4.939233 27 H 4.756313 4.461890 3.978871 4.353429 4.874316 28 O 5.031926 5.346508 4.485536 3.532846 4.543284 29 H 5.889640 6.129812 4.938434 4.120867 5.299687 21 22 23 24 25 21 H 0.000000 22 H 1.754790 0.000000 23 C 2.966141 2.701387 0.000000 24 H 3.939062 3.727451 1.092246 0.000000 25 H 3.352734 2.505517 1.091519 1.769217 0.000000 26 H 2.834327 3.004095 1.090963 1.765032 1.765916 27 H 3.612023 4.270405 2.690511 2.521212 3.721385 28 O 2.320991 3.710970 3.084165 3.534562 4.036355 29 H 3.213222 4.657405 3.874400 4.143599 4.886072 26 27 28 29 26 H 0.000000 27 H 2.969867 0.000000 28 O 2.795838 2.049063 0.000000 29 H 3.556314 2.245546 0.959089 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 -1.266012 0.265535 0.683648 2 6 0 -0.189444 0.653283 -0.344704 3 6 0 -0.418995 -0.240255 -1.581155 4 6 0 0.052187 -1.645344 -1.121674 5 6 0 0.453353 -1.404736 0.341991 6 6 0 -0.847574 -1.162185 1.125830 7 1 0 -1.622403 -1.878979 0.852809 8 1 0 -0.698503 -1.225775 2.203201 9 6 0 1.079207 0.010906 0.290679 10 6 0 1.462623 0.563314 1.664332 11 1 0 2.318794 0.010196 2.055835 12 1 0 1.762387 1.610128 1.584994 13 1 0 0.668514 0.501079 2.405111 14 6 0 2.320470 0.111688 -0.593051 15 1 0 3.119192 -0.512394 -0.186636 16 1 0 2.147717 -0.197553 -1.620995 17 1 0 2.687350 1.139873 -0.612567 18 1 0 1.094472 -2.178189 0.765199 19 1 0 -0.734605 -2.394513 -1.201474 20 1 0 0.896208 -1.998564 -1.712757 21 1 0 -1.464486 -0.223278 -1.878178 22 1 0 0.166249 0.125358 -2.424479 23 6 0 -0.151868 2.134482 -0.646920 24 1 0 0.061482 2.718444 0.251118 25 1 0 0.610491 2.365184 -1.393244 26 1 0 -1.116613 2.461141 -1.037767 27 1 0 -1.225356 0.963921 1.524775 28 8 0 -2.552592 0.344771 0.091681 29 1 0 -3.213831 0.235626 0.777758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4948938 1.1282169 1.0581777 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.6119824543 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 582 RedAO= T EigKep= 7.62D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567381/Gau-32592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000653 0.000621 -0.000836 Ang= -0.14 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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(RM062X) = -467.083533122 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0062 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.000183788 -0.000198484 -0.000138434 2 6 0.000053223 0.000088569 -0.000045992 3 6 0.000130894 0.000071857 -0.000124356 4 6 0.000112267 0.000047719 0.000284684 5 6 0.000028480 -0.000216392 -0.000120319 6 6 0.000081224 -0.000038808 -0.000051725 7 1 -0.000021561 0.000020531 -0.000022550 8 1 -0.000005161 0.000083664 0.000061592 9 6 -0.000084604 0.000052722 0.000088675 10 6 -0.000192360 -0.000066996 -0.000078844 11 1 -0.000017489 0.000053466 0.000006811 12 1 0.000053194 0.000005682 -0.000004411 13 1 0.000016850 -0.000005038 0.000081983 14 6 -0.000003091 -0.000074063 0.000120137 15 1 -0.000018159 0.000034393 -0.000034604 16 1 -0.000037683 0.000009524 -0.000034023 17 1 0.000066398 -0.000068567 0.000016613 18 1 -0.000011642 0.000118836 0.000036167 19 1 -0.000070855 0.000028462 -0.000017733 20 1 -0.000036042 0.000069643 -0.000015274 21 1 -0.000028046 -0.000043721 -0.000000066 22 1 -0.000023897 0.000013095 -0.000023790 23 6 -0.000071513 0.000061389 0.000053805 24 1 0.000065585 0.000014000 -0.000041484 25 1 0.000007308 -0.000056119 -0.000039131 26 1 -0.000023117 -0.000046430 0.000012135 27 1 0.000132296 -0.000039319 0.000010780 28 8 0.000062231 0.000129492 0.000168304 29 1 0.000019056 -0.000049109 -0.000148948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284684 RMS 0.000082211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139787 RMS 0.000045528 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= -8.06D-06 DEPred=-4.79D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.1973D+00 3.3541D-01 Trust test= 1.68D+00 RLast= 1.12D-01 DXMaxT set to 7.12D-01 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00044 0.00233 0.00365 0.00380 0.00868 Eigenvalues --- 0.01224 0.02246 0.02593 0.02875 0.03372 Eigenvalues --- 0.03548 0.03767 0.04334 0.04382 0.04862 Eigenvalues --- 0.04992 0.05127 0.05156 0.05212 0.05243 Eigenvalues --- 0.05302 0.05483 0.05565 0.05643 0.05671 Eigenvalues --- 0.05955 0.06011 0.06275 0.06719 0.06831 Eigenvalues --- 0.06856 0.07043 0.07711 0.08001 0.09064 Eigenvalues --- 0.10093 0.10670 0.11252 0.13257 0.14175 Eigenvalues --- 0.15558 0.15978 0.16000 0.16000 0.16003 Eigenvalues --- 0.16034 0.16066 0.16098 0.16594 0.17001 Eigenvalues --- 0.17610 0.22770 0.23522 0.25553 0.25844 Eigenvalues --- 0.26391 0.27967 0.28088 0.28393 0.29338 Eigenvalues --- 0.29775 0.30948 0.31957 0.32028 0.32057 Eigenvalues --- 0.32107 0.32149 0.32171 0.32200 0.32211 Eigenvalues --- 0.32232 0.32245 0.32262 0.32277 0.32368 Eigenvalues --- 0.32648 0.33097 0.33590 0.34895 0.44471 Eigenvalues --- 0.59518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.50706320D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05183 0.12611 -0.18093 -0.06295 0.06594 Iteration 1 RMS(Cart)= 0.00367457 RMS(Int)= 0.00001231 Iteration 2 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90727 0.00007 -0.00019 -0.00020 -0.00039 2.90687 R2 2.93304 -0.00007 -0.00010 -0.00009 -0.00019 2.93285 R3 2.06741 -0.00013 -0.00004 -0.00017 -0.00021 2.06720 R4 2.68048 0.00010 -0.00006 0.00005 0.00000 2.68047 R5 2.91528 0.00002 0.00001 0.00006 0.00007 2.91534 R6 2.94327 0.00010 0.00002 0.00019 0.00021 2.94348 R7 2.85761 -0.00001 -0.00007 0.00011 0.00004 2.85765 R8 2.93207 -0.00007 -0.00003 -0.00010 -0.00013 2.93194 R9 2.05413 -0.00005 -0.00003 -0.00003 -0.00007 2.05406 R10 2.05918 -0.00002 -0.00007 -0.00001 -0.00008 2.05910 R11 2.90376 0.00014 -0.00007 0.00014 0.00007 2.90383 R12 2.05856 -0.00004 -0.00007 -0.00006 -0.00013 2.05843 R13 2.05843 -0.00006 -0.00001 -0.00007 -0.00009 2.05834 R14 2.90652 0.00004 0.00022 0.00016 0.00037 2.90690 R15 2.92656 0.00009 -0.00005 0.00020 0.00015 2.92670 R16 2.06003 -0.00012 -0.00009 -0.00015 -0.00024 2.05979 R17 2.06031 -0.00001 -0.00004 0.00004 0.00000 2.06031 R18 2.05884 -0.00007 -0.00005 -0.00011 -0.00015 2.05869 R19 2.89016 0.00013 0.00004 0.00019 0.00024 2.89040 R20 2.88570 0.00008 -0.00006 0.00017 0.00011 2.88581 R21 2.06339 -0.00005 -0.00004 -0.00008 -0.00012 2.06327 R22 2.06316 -0.00003 -0.00006 -0.00001 -0.00007 2.06309 R23 2.05558 -0.00008 -0.00007 -0.00005 -0.00012 2.05547 R24 2.06371 -0.00003 -0.00007 -0.00004 -0.00011 2.06360 R25 2.05463 -0.00005 -0.00003 -0.00003 -0.00006 2.05457 R26 2.06331 -0.00008 -0.00003 -0.00014 -0.00018 2.06313 R27 2.06405 -0.00006 -0.00005 -0.00010 -0.00015 2.06390 R28 2.06267 -0.00003 -0.00005 -0.00001 -0.00007 2.06261 R29 2.06162 -0.00006 -0.00008 -0.00007 -0.00015 2.06147 R30 1.81241 0.00014 0.00003 0.00017 0.00020 1.81261 A1 1.80659 0.00003 -0.00016 -0.00010 -0.00026 1.80633 A2 1.90394 0.00003 -0.00003 0.00018 0.00015 1.90409 A3 1.91950 -0.00006 0.00011 -0.00037 -0.00027 1.91923 A4 1.93709 -0.00002 -0.00008 -0.00017 -0.00025 1.93684 A5 1.99853 0.00001 0.00008 0.00021 0.00028 1.99882 A6 1.89537 0.00002 0.00007 0.00024 0.00031 1.89568 A7 1.86046 -0.00005 -0.00022 -0.00032 -0.00054 1.85993 A8 1.76538 0.00000 0.00035 -0.00060 -0.00025 1.76513 A9 1.97997 0.00007 -0.00001 0.00052 0.00051 1.98048 A10 1.78164 0.00005 0.00012 0.00069 0.00081 1.78245 A11 1.99419 -0.00002 -0.00016 -0.00009 -0.00025 1.99394 A12 2.05474 -0.00005 -0.00005 -0.00026 -0.00030 2.05444 A13 1.81520 0.00001 -0.00001 0.00010 0.00009 1.81529 A14 1.93165 0.00000 -0.00003 -0.00021 -0.00024 1.93141 A15 1.92414 -0.00002 0.00023 0.00006 0.00029 1.92443 A16 1.96833 0.00002 0.00000 0.00000 0.00000 1.96834 A17 1.94974 -0.00002 0.00005 0.00015 0.00020 1.94994 A18 1.87534 0.00001 -0.00023 -0.00009 -0.00032 1.87502 A19 1.79216 0.00001 -0.00017 -0.00001 -0.00019 1.79197 A20 1.96250 -0.00003 0.00012 -0.00015 -0.00003 1.96247 A21 1.94794 0.00000 -0.00011 0.00000 -0.00011 1.94782 A22 1.94554 -0.00004 0.00030 -0.00029 0.00001 1.94555 A23 1.94482 0.00003 -0.00008 0.00005 -0.00002 1.94480 A24 1.87222 0.00003 -0.00006 0.00037 0.00031 1.87253 A25 1.86430 -0.00004 0.00015 0.00017 0.00032 1.86462 A26 1.78962 -0.00002 -0.00012 -0.00063 -0.00075 1.78887 A27 1.99570 0.00005 -0.00009 0.00011 0.00002 1.99572 A28 1.78703 0.00004 0.00025 0.00009 0.00033 1.78736 A29 1.99488 0.00000 -0.00011 0.00015 0.00003 1.99491 A30 2.00839 -0.00003 -0.00003 0.00005 0.00003 2.00841 A31 1.80072 0.00000 0.00001 0.00022 0.00022 1.80094 A32 1.91965 -0.00001 -0.00001 0.00018 0.00017 1.91983 A33 1.95228 -0.00005 0.00021 -0.00056 -0.00035 1.95193 A34 1.94960 0.00003 -0.00015 0.00016 0.00001 1.94961 A35 1.95954 0.00002 0.00016 -0.00002 0.00014 1.95968 A36 1.88231 0.00001 -0.00020 0.00003 -0.00018 1.88213 A37 1.63219 -0.00005 -0.00023 0.00006 -0.00018 1.63201 A38 2.00604 -0.00003 0.00048 -0.00036 0.00011 2.00616 A39 1.98100 0.00010 -0.00015 0.00063 0.00048 1.98148 A40 1.98419 0.00010 -0.00015 0.00032 0.00016 1.98435 A41 1.99106 -0.00007 0.00018 -0.00071 -0.00053 1.99053 A42 1.86729 -0.00004 -0.00011 0.00005 -0.00006 1.86722 A43 1.91309 0.00005 -0.00014 0.00011 -0.00003 1.91306 A44 1.92824 -0.00007 0.00026 -0.00023 0.00003 1.92827 A45 1.99103 0.00000 0.00016 -0.00009 0.00007 1.99110 A46 1.87179 0.00001 -0.00006 0.00002 -0.00005 1.87174 A47 1.87472 0.00000 -0.00018 0.00015 -0.00003 1.87469 A48 1.88051 0.00002 -0.00005 0.00006 0.00000 1.88052 A49 1.91923 -0.00007 0.00021 -0.00025 -0.00005 1.91918 A50 1.98146 -0.00004 -0.00003 -0.00013 -0.00015 1.98131 A51 1.92370 0.00011 -0.00007 0.00040 0.00033 1.92403 A52 1.88128 0.00004 -0.00004 0.00015 0.00011 1.88139 A53 1.87448 -0.00002 0.00011 0.00001 0.00012 1.87460 A54 1.88003 -0.00003 -0.00018 -0.00018 -0.00036 1.87967 A55 1.94360 -0.00001 0.00005 -0.00002 0.00003 1.94362 A56 1.94017 -0.00008 0.00001 -0.00042 -0.00040 1.93977 A57 1.92081 0.00002 -0.00005 0.00021 0.00016 1.92097 A58 1.88888 0.00005 -0.00002 0.00016 0.00014 1.88902 A59 1.88305 -0.00001 -0.00002 -0.00010 -0.00012 1.88293 A60 1.88535 0.00003 0.00002 0.00019 0.00021 1.88555 A61 1.89701 -0.00003 0.00012 -0.00019 -0.00006 1.89695 D1 1.20757 0.00000 -0.00006 -0.00175 -0.00181 1.20576 D2 -0.64839 -0.00004 -0.00026 -0.00219 -0.00245 -0.65084 D3 -2.86564 -0.00001 -0.00044 -0.00175 -0.00219 -2.86783 D4 -3.01221 0.00001 -0.00025 -0.00191 -0.00217 -3.01438 D5 1.41501 -0.00003 -0.00045 -0.00235 -0.00280 1.41221 D6 -0.80224 0.00000 -0.00063 -0.00191 -0.00254 -0.80478 D7 -0.93519 0.00001 -0.00012 -0.00174 -0.00186 -0.93705 D8 -2.79115 -0.00003 -0.00032 -0.00218 -0.00249 -2.79364 D9 1.27479 0.00000 -0.00049 -0.00174 -0.00224 1.27255 D10 0.03888 0.00004 0.00033 0.00259 0.00291 0.04180 D11 -2.04318 0.00001 0.00050 0.00220 0.00270 -2.04048 D12 2.14872 0.00003 0.00063 0.00241 0.00303 2.15175 D13 -2.00135 -0.00001 0.00049 0.00251 0.00300 -1.99835 D14 2.19977 -0.00003 0.00066 0.00212 0.00278 2.20255 D15 0.10848 -0.00001 0.00079 0.00233 0.00312 0.11160 D16 2.12835 -0.00002 0.00040 0.00217 0.00257 2.13092 D17 0.04629 -0.00005 0.00057 0.00178 0.00235 0.04864 D18 -2.04500 -0.00002 0.00070 0.00199 0.00269 -2.04231 D19 -2.98818 -0.00004 -0.00230 -0.00523 -0.00753 -2.99571 D20 1.26980 -0.00003 -0.00222 -0.00497 -0.00719 1.26261 D21 -0.90592 -0.00003 -0.00223 -0.00509 -0.00732 -0.91323 D22 -1.26177 -0.00003 -0.00099 -0.00256 -0.00355 -1.26532 D23 0.85657 0.00000 -0.00101 -0.00261 -0.00362 0.85295 D24 2.92892 0.00000 -0.00116 -0.00282 -0.00398 2.92494 D25 0.58254 -0.00003 -0.00064 -0.00305 -0.00369 0.57886 D26 2.70088 0.00000 -0.00065 -0.00310 -0.00376 2.69712 D27 -1.50995 0.00000 -0.00081 -0.00331 -0.00412 -1.51407 D28 2.81997 -0.00007 -0.00070 -0.00292 -0.00362 2.81635 D29 -1.34487 -0.00004 -0.00072 -0.00297 -0.00369 -1.34857 D30 0.72748 -0.00004 -0.00087 -0.00318 -0.00406 0.72342 D31 0.97789 -0.00002 -0.00002 0.00096 0.00095 0.97884 D32 -1.08496 -0.00010 0.00014 0.00068 0.00082 -1.08414 D33 3.04079 -0.00010 0.00002 0.00038 0.00041 3.04120 D34 -0.93971 0.00001 0.00008 0.00128 0.00136 -0.93835 D35 -3.00257 -0.00006 0.00023 0.00100 0.00123 -3.00133 D36 1.12319 -0.00007 0.00012 0.00070 0.00082 1.12400 D37 -3.13806 0.00003 0.00021 0.00101 0.00122 -3.13683 D38 1.08227 -0.00004 0.00037 0.00073 0.00110 1.08337 D39 -1.07516 -0.00005 0.00025 0.00043 0.00068 -1.07448 D40 1.05282 0.00000 -0.00023 -0.00408 -0.00431 1.04851 D41 -3.12263 -0.00001 -0.00020 -0.00418 -0.00438 -3.12701 D42 -1.03457 0.00000 -0.00020 -0.00408 -0.00428 -1.03885 D43 -3.09280 -0.00002 -0.00066 -0.00417 -0.00482 -3.09762 D44 -0.98507 -0.00003 -0.00063 -0.00426 -0.00490 -0.98996 D45 1.10299 -0.00002 -0.00063 -0.00416 -0.00479 1.09820 D46 -1.00278 -0.00002 -0.00066 -0.00349 -0.00415 -1.00693 D47 1.10495 -0.00002 -0.00063 -0.00359 -0.00422 1.10073 D48 -3.09017 -0.00002 -0.00063 -0.00349 -0.00412 -3.09429 D49 0.03213 0.00006 0.00098 0.00353 0.00451 0.03664 D50 2.12525 0.00000 0.00130 0.00310 0.00440 2.12965 D51 -2.05300 0.00001 0.00123 0.00347 0.00470 -2.04830 D52 -2.06155 0.00004 0.00103 0.00372 0.00474 -2.05681 D53 0.03156 -0.00002 0.00134 0.00329 0.00463 0.03619 D54 2.13650 -0.00001 0.00127 0.00366 0.00493 2.14143 D55 2.10720 0.00003 0.00128 0.00373 0.00501 2.11221 D56 -2.08287 -0.00003 0.00160 0.00330 0.00490 -2.07797 D57 0.02207 -0.00002 0.00152 0.00367 0.00519 0.02726 D58 1.22985 -0.00004 -0.00075 -0.00282 -0.00357 1.22628 D59 -0.64231 -0.00006 -0.00102 -0.00272 -0.00375 -0.64605 D60 -2.82828 -0.00003 -0.00085 -0.00241 -0.00326 -2.83153 D61 -0.87498 0.00001 -0.00095 -0.00248 -0.00343 -0.87841 D62 -2.74714 -0.00001 -0.00122 -0.00239 -0.00361 -2.75075 D63 1.35007 0.00002 -0.00105 -0.00207 -0.00312 1.34695 D64 -2.96603 -0.00002 -0.00102 -0.00280 -0.00382 -2.96985 D65 1.44500 -0.00004 -0.00129 -0.00271 -0.00400 1.44100 D66 -0.74098 -0.00001 -0.00112 -0.00239 -0.00351 -0.74448 D67 -1.28401 0.00001 -0.00030 -0.00148 -0.00178 -1.28578 D68 0.77723 0.00001 -0.00039 -0.00106 -0.00144 0.77578 D69 2.89429 0.00005 -0.00064 -0.00093 -0.00156 2.89273 D70 0.58999 -0.00002 -0.00030 -0.00207 -0.00237 0.58762 D71 2.65122 -0.00002 -0.00038 -0.00166 -0.00203 2.64919 D72 -1.51490 0.00003 -0.00063 -0.00152 -0.00216 -1.51705 D73 2.77364 -0.00002 -0.00022 -0.00186 -0.00208 2.77155 D74 -1.44832 -0.00002 -0.00030 -0.00144 -0.00175 -1.45006 D75 0.66875 0.00002 -0.00055 -0.00131 -0.00187 0.66688 D76 0.97100 -0.00001 0.00057 0.00071 0.00128 0.97227 D77 3.05188 -0.00005 0.00093 0.00043 0.00136 3.05325 D78 -1.08354 -0.00008 0.00080 0.00018 0.00098 -1.08256 D79 -0.95982 0.00003 0.00037 0.00070 0.00107 -0.95875 D80 1.12107 -0.00001 0.00074 0.00042 0.00115 1.12222 D81 -3.01435 -0.00004 0.00061 0.00017 0.00077 -3.01358 D82 -3.13455 0.00001 0.00035 0.00042 0.00077 -3.13378 D83 -1.05366 -0.00003 0.00072 0.00014 0.00086 -1.05280 D84 1.09410 -0.00006 0.00058 -0.00011 0.00048 1.09458 D85 3.07675 -0.00002 0.00322 0.00530 0.00852 3.08526 D86 -1.14744 -0.00003 0.00321 0.00525 0.00846 -1.13898 D87 0.97402 -0.00005 0.00345 0.00508 0.00853 0.98255 D88 1.22438 0.00001 0.00332 0.00525 0.00857 1.23295 D89 -2.99980 0.00000 0.00331 0.00520 0.00851 -2.99129 D90 -0.87834 -0.00002 0.00355 0.00503 0.00858 -0.86976 D91 -0.98975 0.00006 0.00328 0.00590 0.00919 -0.98056 D92 1.06925 0.00005 0.00327 0.00585 0.00913 1.07838 D93 -3.09247 0.00003 0.00351 0.00569 0.00920 -3.08327 D94 -2.95579 0.00002 0.00318 0.00566 0.00884 -2.94695 D95 -0.84667 0.00000 0.00326 0.00558 0.00884 -0.83783 D96 1.26409 0.00002 0.00296 0.00556 0.00852 1.27260 D97 -1.11407 -0.00002 0.00291 0.00569 0.00860 -1.10547 D98 0.99505 -0.00005 0.00299 0.00561 0.00860 1.00365 D99 3.10580 -0.00002 0.00269 0.00559 0.00828 3.11408 D100 1.09598 0.00002 0.00275 0.00564 0.00839 1.10437 D101 -3.07808 0.00000 0.00283 0.00556 0.00839 -3.06969 D102 -0.96733 0.00003 0.00253 0.00554 0.00807 -0.95926 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.016538 0.001800 NO RMS Displacement 0.003674 0.001200 NO Predicted change in Energy=-1.918188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019146 -0.006816 0.025137 2 6 0 -0.011293 0.001841 1.563344 3 6 0 1.469426 -0.020380 1.995784 4 6 0 1.932810 -1.465845 1.674682 5 6 0 0.678028 -2.089916 1.044352 6 6 0 0.494160 -1.427342 -0.331673 7 1 0 1.436937 -1.357609 -0.874811 8 1 0 -0.213327 -1.968088 -0.959265 9 6 0 -0.465004 -1.455353 1.874661 10 6 0 -1.863636 -1.816784 1.372005 11 1 0 -2.069200 -2.867795 1.584663 12 1 0 -2.620823 -1.227182 1.892514 13 1 0 -2.003673 -1.667415 0.303744 14 6 0 -0.421519 -1.803032 3.361026 15 1 0 -0.556012 -2.878229 3.496465 16 1 0 0.510057 -1.521053 3.845516 17 1 0 -1.235261 -1.302919 3.889847 18 1 0 0.681662 -3.179647 1.020578 19 1 0 2.777656 -1.488675 0.987489 20 1 0 2.233443 -1.999925 2.575122 21 1 0 2.037754 0.733245 1.456769 22 1 0 1.555557 0.204026 3.058569 23 6 0 -0.816545 1.132421 2.163443 24 1 0 -1.864901 1.077767 1.862131 25 1 0 -0.773056 1.111148 3.253853 26 1 0 -0.421279 2.092373 1.828354 27 1 0 -1.043994 0.139420 -0.328347 28 8 0 0.785655 1.051424 -0.469239 29 1 0 0.664743 1.111670 -1.418872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538251 0.000000 3 C 2.469712 1.542733 0.000000 4 C 2.942770 2.438449 1.551516 0.000000 5 C 2.421602 2.262734 2.411330 1.536639 0.000000 6 C 1.551996 2.426754 2.889246 2.469141 1.538264 7 H 2.180534 3.144849 3.166947 2.599523 2.189840 8 H 2.203030 3.207023 3.918870 3.434506 2.196324 9 C 2.391190 1.557622 2.411605 2.406162 1.548744 10 C 2.914135 2.602919 3.837378 3.824628 2.577211 11 H 3.849681 3.531324 4.560555 4.241420 2.905907 12 H 3.427114 2.903188 4.265814 4.565083 3.513703 13 H 2.602606 2.888354 4.199779 4.173249 2.813988 14 C 3.810046 2.580216 2.935542 2.915531 2.580366 15 H 4.536888 3.511194 3.810740 3.392338 2.856073 16 H 4.143460 2.792726 2.567862 2.596111 2.863275 17 H 4.253799 2.934811 3.542275 3.869132 3.518080 18 H 3.398366 3.301007 3.398907 2.220437 1.089996 19 H 3.308191 3.214262 2.209981 1.089275 2.184756 20 H 3.943230 3.173263 2.199535 1.089226 2.184187 21 H 2.613063 2.178280 1.086962 2.212352 3.160567 22 H 3.424303 2.175223 1.089628 2.201348 3.176366 23 C 2.550697 1.512204 2.565681 3.814292 3.724187 24 H 2.820936 2.163967 3.513051 4.574681 4.143606 25 H 3.498975 2.160710 2.809238 4.056647 4.151428 26 H 2.796408 2.146775 2.840162 4.269223 4.394847 27 H 1.093915 2.159605 3.427010 3.930695 3.133625 28 O 1.418445 2.422425 2.773562 3.499858 3.488633 29 H 1.950353 3.253053 3.686316 4.221570 4.039530 6 7 8 9 10 6 C 0.000000 7 H 1.090271 0.000000 8 H 1.089411 1.761587 0.000000 9 C 2.405970 3.344627 2.890913 0.000000 10 C 2.934857 4.019056 2.860286 1.529532 0.000000 11 H 3.509710 4.541219 3.274952 2.156973 1.091835 12 H 3.832779 4.913300 3.804948 2.167934 1.091738 13 H 2.588544 3.650037 2.211546 2.209130 1.087705 14 C 3.823041 4.646997 4.328453 1.527106 2.456847 15 H 4.226414 5.039065 4.560627 2.159422 2.711066 16 H 4.178270 4.813243 4.879451 2.199847 3.440950 17 H 4.563728 5.463113 5.000070 2.162755 2.645458 18 H 2.221331 2.735464 2.487702 2.239976 2.908511 19 H 2.637860 2.298449 3.600787 3.361998 4.668737 20 H 3.435464 3.598476 4.298790 2.840567 4.274002 21 H 3.201460 3.188874 4.266356 3.350880 4.661618 22 H 3.909177 4.233704 4.897961 2.870165 4.314981 23 C 3.807353 4.528732 4.441659 2.627461 3.228094 24 H 4.080872 4.931941 4.468245 2.894230 2.935754 25 H 4.572282 5.293836 5.248367 2.929845 3.647397 26 H 4.229910 4.760509 4.929646 3.548298 4.191677 27 H 2.195603 2.948684 2.351522 2.780607 2.718409 28 O 2.499635 2.528259 3.218003 3.652663 4.316890 29 H 2.767252 2.643790 3.235298 4.325886 4.770486 11 12 13 14 15 11 H 0.000000 12 H 1.758031 0.000000 13 H 1.756690 1.760361 0.000000 14 C 2.646514 2.706487 3.445081 0.000000 15 H 2.438202 3.092258 3.708809 1.092007 0.000000 16 H 3.684797 3.701754 4.345620 1.087233 1.760758 17 H 2.908292 2.432048 3.685574 1.091761 1.760038 18 H 2.825364 3.934310 3.164130 2.930832 2.784367 19 H 5.074505 5.480057 4.833277 3.995901 4.397631 20 H 4.499660 4.962558 4.819012 2.775831 3.066162 21 H 5.463600 5.073016 4.840018 4.013344 4.891905 22 H 4.974671 4.566202 4.874370 2.833478 3.761752 23 C 4.231532 2.982709 3.564666 3.194861 4.234400 24 H 3.960579 2.425929 3.159724 3.553736 4.475951 25 H 4.505349 3.276473 4.235325 2.937263 4.002637 26 H 5.232427 3.982657 4.354815 4.186080 5.244772 27 H 3.708639 3.047330 2.141303 4.215694 4.896276 28 O 5.265832 4.730118 3.971139 4.927081 5.741868 29 H 5.686106 5.218280 4.220327 5.702883 6.447485 16 17 18 19 20 16 H 0.000000 17 H 1.759455 0.000000 18 H 3.280344 3.928029 0.000000 19 H 3.648475 4.955975 2.693265 0.000000 20 H 2.193918 3.774418 2.493267 1.754458 0.000000 21 H 3.622407 4.558340 4.164130 2.388432 2.959599 22 H 2.165238 3.278807 4.045534 2.940771 2.355982 23 C 3.410303 3.014412 4.705815 4.601227 4.391298 24 H 4.040804 3.189944 5.031776 5.376333 5.174646 25 H 2.987461 2.538866 5.051202 4.950054 4.379325 26 H 4.241836 4.054667 5.446391 4.874848 4.934786 27 H 4.753249 4.462073 3.976644 4.357422 4.873246 28 O 5.030974 5.350576 4.486907 3.541500 4.546972 29 H 5.888033 6.133739 4.936254 4.125138 5.300455 21 22 23 24 25 21 H 0.000000 22 H 1.754523 0.000000 23 C 2.967449 2.700006 0.000000 24 H 3.938748 3.727522 1.092166 0.000000 25 H 3.357525 2.506680 1.091484 1.769217 0.000000 26 H 2.834104 2.997860 1.090883 1.764826 1.765955 27 H 3.610601 4.270016 2.691988 2.520432 3.721534 28 O 2.319158 3.708943 3.082956 3.530076 4.036652 29 H 3.208998 4.654550 3.876547 4.143094 4.888928 26 27 28 29 26 H 0.000000 27 H 2.975425 0.000000 28 O 2.796283 2.049199 0.000000 29 H 3.561698 2.248176 0.959193 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 -1.266235 0.265379 0.683399 2 6 0 -0.190410 0.652227 -0.345758 3 6 0 -0.420155 -0.244016 -1.580258 4 6 0 0.057120 -1.646736 -1.120054 5 6 0 0.455045 -1.403831 0.344156 6 6 0 -0.847695 -1.162182 1.125647 7 1 0 -1.621531 -1.879467 0.851110 8 1 0 -0.700807 -1.225842 2.203232 9 6 0 1.079001 0.012674 0.291233 10 6 0 1.461138 0.567704 1.664325 11 1 0 2.323309 0.022152 2.053091 12 1 0 1.751213 1.617199 1.584898 13 1 0 0.669733 0.497800 2.407222 14 6 0 2.320822 0.113089 -0.591859 15 1 0 3.116917 -0.516264 -0.188588 16 1 0 2.146813 -0.190137 -1.621350 17 1 0 2.691855 1.139764 -0.606473 18 1 0 1.096629 -2.175596 0.769408 19 1 0 -0.725958 -2.399591 -1.200788 20 1 0 0.903722 -1.995730 -1.709868 21 1 0 -1.466524 -0.231037 -1.874247 22 1 0 0.161068 0.122360 -2.425974 23 6 0 -0.153948 2.132769 -0.651416 24 1 0 0.054746 2.719226 0.245993 25 1 0 0.611248 2.362464 -1.395091 26 1 0 -1.117471 2.457075 -1.046987 27 1 0 -1.224619 0.963765 1.524336 28 8 0 -2.553056 0.344970 0.092008 29 1 0 -3.213988 0.229630 0.777512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4949059 1.1280776 1.0580412 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.6010040023 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 582 RedAO= T EigKep= 7.62D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567381/Gau-32592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000670 0.000162 -0.000578 Ang= 0.10 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(RM062X) = -467.083534989 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0062 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.000082356 -0.000164340 -0.000098634 2 6 -0.000045539 0.000115834 -0.000020873 3 6 0.000073202 -0.000033044 0.000048724 4 6 0.000101501 0.000046099 0.000090567 5 6 0.000052324 -0.000089844 -0.000051072 6 6 0.000072088 -0.000054992 0.000022147 7 1 0.000011248 0.000025667 -0.000006751 8 1 -0.000026965 0.000026665 0.000038054 9 6 -0.000051508 0.000018432 0.000018765 10 6 -0.000121966 -0.000036200 -0.000054503 11 1 -0.000010115 0.000023106 0.000003458 12 1 0.000028448 0.000012559 0.000026312 13 1 0.000029414 0.000004010 0.000029983 14 6 0.000029890 0.000023206 0.000098818 15 1 -0.000028094 -0.000001864 -0.000031548 16 1 -0.000003538 0.000039510 -0.000018113 17 1 0.000010358 -0.000032609 0.000018686 18 1 -0.000008933 0.000036727 0.000035170 19 1 -0.000017815 0.000019060 -0.000034437 20 1 -0.000016942 0.000030819 -0.000039203 21 1 -0.000031169 -0.000035389 -0.000009726 22 1 -0.000030685 -0.000019214 0.000040167 23 6 -0.000042036 0.000006131 0.000020230 24 1 0.000016934 0.000009344 -0.000035817 25 1 0.000007351 -0.000034917 -0.000009951 26 1 -0.000008870 -0.000003623 -0.000007887 27 1 0.000066877 0.000000837 -0.000015350 28 8 0.000009115 0.000105919 0.000008139 29 1 0.000017782 -0.000037890 -0.000065354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164340 RMS 0.000047680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118103 RMS 0.000026565 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 2 3 4 5 6 7 8 9 DE= -1.87D-06 DEPred=-1.92D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 1.1973D+00 1.4402D-01 Trust test= 9.74D-01 RLast= 4.80D-02 DXMaxT set to 7.12D-01 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00047 0.00237 0.00334 0.00434 0.00932 Eigenvalues --- 0.01172 0.02253 0.02576 0.02882 0.03410 Eigenvalues --- 0.03551 0.03752 0.04379 0.04518 0.04858 Eigenvalues --- 0.05017 0.05129 0.05157 0.05187 0.05273 Eigenvalues --- 0.05342 0.05485 0.05574 0.05642 0.05764 Eigenvalues --- 0.05921 0.05969 0.06339 0.06735 0.06764 Eigenvalues --- 0.06855 0.07065 0.07708 0.08002 0.09001 Eigenvalues --- 0.09360 0.10601 0.11175 0.13367 0.14230 Eigenvalues --- 0.15586 0.15977 0.15995 0.16000 0.16006 Eigenvalues --- 0.16022 0.16037 0.16090 0.16607 0.16736 Eigenvalues --- 0.17757 0.22626 0.23563 0.25616 0.25830 Eigenvalues --- 0.26982 0.27954 0.28075 0.28401 0.29350 Eigenvalues --- 0.29766 0.30762 0.31946 0.32031 0.32061 Eigenvalues --- 0.32108 0.32147 0.32176 0.32202 0.32220 Eigenvalues --- 0.32234 0.32259 0.32265 0.32311 0.32366 Eigenvalues --- 0.32690 0.32944 0.33479 0.35555 0.44412 Eigenvalues --- 0.59297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.73579962D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06514 0.14260 -0.66375 0.30788 0.14813 Iteration 1 RMS(Cart)= 0.00188623 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90687 0.00012 0.00046 0.00000 0.00047 2.90734 R2 2.93285 -0.00002 -0.00014 0.00001 -0.00013 2.93272 R3 2.06720 -0.00006 -0.00037 0.00015 -0.00022 2.06698 R4 2.68047 0.00009 0.00012 0.00024 0.00036 2.68083 R5 2.91534 0.00006 0.00007 -0.00015 -0.00008 2.91526 R6 2.94348 0.00001 0.00011 0.00000 0.00011 2.94359 R7 2.85765 -0.00002 -0.00003 -0.00001 -0.00005 2.85760 R8 2.93194 -0.00004 -0.00006 -0.00012 -0.00019 2.93175 R9 2.05406 -0.00004 -0.00024 0.00012 -0.00012 2.05394 R10 2.05910 0.00003 0.00001 0.00003 0.00004 2.05913 R11 2.90383 0.00006 0.00037 0.00008 0.00045 2.90428 R12 2.05843 0.00001 -0.00009 0.00008 -0.00001 2.05842 R13 2.05834 -0.00006 -0.00028 0.00009 -0.00018 2.05816 R14 2.90690 -0.00001 -0.00014 -0.00009 -0.00023 2.90667 R15 2.92670 0.00009 0.00033 0.00007 0.00040 2.92710 R16 2.05979 -0.00004 -0.00028 0.00011 -0.00017 2.05963 R17 2.06031 0.00001 -0.00006 0.00004 -0.00002 2.06029 R18 2.05869 -0.00002 -0.00020 0.00015 -0.00005 2.05864 R19 2.89040 0.00007 0.00026 -0.00005 0.00021 2.89060 R20 2.88581 0.00005 0.00013 0.00007 0.00020 2.88601 R21 2.06327 -0.00002 -0.00012 0.00000 -0.00012 2.06315 R22 2.06309 0.00000 -0.00013 0.00011 -0.00002 2.06307 R23 2.05547 -0.00003 -0.00019 0.00007 -0.00013 2.05534 R24 2.06360 0.00001 -0.00009 0.00009 0.00000 2.06359 R25 2.05457 0.00000 -0.00012 0.00006 -0.00006 2.05451 R26 2.06313 -0.00002 -0.00021 0.00011 -0.00011 2.06302 R27 2.06390 -0.00001 -0.00013 0.00004 -0.00008 2.06381 R28 2.06261 0.00000 -0.00010 0.00007 -0.00003 2.06258 R29 2.06147 -0.00001 -0.00013 0.00007 -0.00006 2.06141 R30 1.81261 0.00005 0.00016 -0.00004 0.00012 1.81273 A1 1.80633 -0.00003 0.00023 -0.00001 0.00023 1.80656 A2 1.90409 0.00002 0.00037 -0.00011 0.00025 1.90434 A3 1.91923 0.00002 -0.00032 0.00025 -0.00008 1.91916 A4 1.93684 0.00001 -0.00013 -0.00007 -0.00020 1.93664 A5 1.99882 0.00000 0.00005 0.00003 0.00007 1.99889 A6 1.89568 -0.00003 -0.00016 -0.00008 -0.00024 1.89544 A7 1.85993 -0.00001 0.00013 -0.00003 0.00010 1.86002 A8 1.76513 0.00000 0.00006 0.00018 0.00025 1.76537 A9 1.98048 0.00003 0.00019 0.00020 0.00039 1.98086 A10 1.78245 -0.00001 -0.00034 0.00001 -0.00032 1.78213 A11 1.99394 0.00001 0.00022 -0.00020 0.00001 1.99395 A12 2.05444 -0.00003 -0.00029 -0.00014 -0.00043 2.05401 A13 1.81529 0.00003 -0.00002 -0.00002 -0.00003 1.81526 A14 1.93141 -0.00002 -0.00010 0.00012 0.00001 1.93142 A15 1.92443 -0.00001 -0.00011 -0.00013 -0.00025 1.92418 A16 1.96834 -0.00002 -0.00011 0.00004 -0.00007 1.96827 A17 1.94994 -0.00001 -0.00003 0.00007 0.00004 1.94998 A18 1.87502 0.00003 0.00035 -0.00007 0.00027 1.87530 A19 1.79197 -0.00001 0.00015 0.00001 0.00018 1.79215 A20 1.96247 0.00001 -0.00020 -0.00008 -0.00029 1.96218 A21 1.94782 0.00000 -0.00002 0.00021 0.00019 1.94801 A22 1.94555 -0.00001 -0.00038 -0.00015 -0.00053 1.94502 A23 1.94480 0.00000 0.00021 0.00000 0.00020 1.94500 A24 1.87253 0.00001 0.00022 0.00002 0.00024 1.87277 A25 1.86462 -0.00001 -0.00006 -0.00019 -0.00025 1.86437 A26 1.78887 0.00000 0.00002 0.00014 0.00016 1.78902 A27 1.99572 0.00001 0.00008 -0.00008 0.00000 1.99572 A28 1.78736 0.00000 -0.00005 0.00006 0.00002 1.78738 A29 1.99491 0.00000 0.00012 0.00008 0.00020 1.99511 A30 2.00841 0.00000 -0.00013 -0.00001 -0.00014 2.00828 A31 1.80094 0.00004 -0.00006 -0.00005 -0.00010 1.80084 A32 1.91983 -0.00002 -0.00016 0.00025 0.00009 1.91991 A33 1.95193 -0.00004 -0.00060 -0.00003 -0.00063 1.95130 A34 1.94961 0.00000 0.00049 0.00007 0.00056 1.95017 A35 1.95968 -0.00001 -0.00004 -0.00016 -0.00021 1.95947 A36 1.88213 0.00002 0.00034 -0.00008 0.00026 1.88239 A37 1.63201 -0.00001 0.00002 -0.00013 -0.00010 1.63191 A38 2.00616 -0.00003 -0.00040 -0.00019 -0.00059 2.00557 A39 1.98148 0.00003 0.00023 0.00048 0.00070 1.98218 A40 1.98435 0.00005 0.00061 0.00031 0.00092 1.98528 A41 1.99053 -0.00003 -0.00063 -0.00030 -0.00093 1.98960 A42 1.86722 0.00000 0.00013 -0.00016 -0.00003 1.86720 A43 1.91306 0.00004 0.00026 0.00022 0.00047 1.91353 A44 1.92827 -0.00006 -0.00044 -0.00019 -0.00063 1.92764 A45 1.99110 -0.00003 -0.00004 -0.00015 -0.00019 1.99091 A46 1.87174 0.00001 0.00000 0.00007 0.00008 1.87182 A47 1.87469 0.00001 0.00024 0.00001 0.00025 1.87495 A48 1.88052 0.00004 -0.00001 0.00005 0.00004 1.88056 A49 1.91918 -0.00006 -0.00043 -0.00020 -0.00064 1.91854 A50 1.98131 -0.00004 -0.00016 0.00006 -0.00010 1.98121 A51 1.92403 0.00007 0.00047 0.00021 0.00068 1.92472 A52 1.88139 0.00005 0.00014 0.00004 0.00018 1.88157 A53 1.87460 -0.00001 -0.00020 0.00001 -0.00019 1.87441 A54 1.87967 -0.00001 0.00017 -0.00012 0.00005 1.87972 A55 1.94362 0.00000 -0.00013 0.00007 -0.00005 1.94357 A56 1.93977 -0.00006 -0.00021 -0.00026 -0.00047 1.93930 A57 1.92097 0.00002 0.00005 0.00013 0.00019 1.92116 A58 1.88902 0.00003 0.00014 0.00009 0.00023 1.88925 A59 1.88293 -0.00001 0.00004 -0.00009 -0.00005 1.88288 A60 1.88555 0.00002 0.00012 0.00006 0.00018 1.88573 A61 1.89695 -0.00002 -0.00027 0.00020 -0.00007 1.89687 D1 1.20576 -0.00003 0.00071 0.00039 0.00110 1.20686 D2 -0.65084 -0.00001 0.00101 0.00032 0.00133 -0.64951 D3 -2.86783 0.00000 0.00122 0.00025 0.00146 -2.86636 D4 -3.01438 -0.00002 0.00085 0.00025 0.00111 -3.01327 D5 1.41221 -0.00001 0.00116 0.00018 0.00134 1.41355 D6 -0.80478 0.00001 0.00136 0.00011 0.00147 -0.80331 D7 -0.93705 -0.00003 0.00069 0.00023 0.00092 -0.93613 D8 -2.79364 -0.00001 0.00099 0.00016 0.00115 -2.79250 D9 1.27255 0.00000 0.00119 0.00009 0.00129 1.27384 D10 0.04180 0.00000 -0.00116 -0.00042 -0.00158 0.04021 D11 -2.04048 -0.00002 -0.00163 -0.00060 -0.00223 -2.04271 D12 2.15175 0.00000 -0.00156 -0.00065 -0.00221 2.14954 D13 -1.99835 -0.00001 -0.00166 -0.00025 -0.00191 -2.00027 D14 2.20255 -0.00003 -0.00212 -0.00043 -0.00256 2.20000 D15 0.11160 -0.00001 -0.00206 -0.00048 -0.00254 0.10906 D16 2.13092 0.00001 -0.00138 -0.00011 -0.00149 2.12943 D17 0.04864 0.00000 -0.00184 -0.00029 -0.00213 0.04651 D18 -2.04231 0.00001 -0.00177 -0.00034 -0.00211 -2.04443 D19 -2.99571 -0.00003 0.00172 -0.00226 -0.00054 -2.99625 D20 1.26261 -0.00002 0.00162 -0.00243 -0.00082 1.26179 D21 -0.91323 -0.00001 0.00188 -0.00230 -0.00042 -0.91366 D22 -1.26532 0.00003 0.00143 0.00038 0.00181 -1.26351 D23 0.85295 0.00001 0.00124 0.00048 0.00171 0.85466 D24 2.92494 0.00003 0.00153 0.00038 0.00190 2.92684 D25 0.57886 0.00002 0.00141 0.00057 0.00199 0.58084 D26 2.69712 0.00001 0.00122 0.00067 0.00189 2.69902 D27 -1.51407 0.00002 0.00151 0.00057 0.00208 -1.51199 D28 2.81635 -0.00001 0.00094 0.00028 0.00122 2.81757 D29 -1.34857 -0.00003 0.00074 0.00038 0.00112 -1.34744 D30 0.72342 -0.00002 0.00103 0.00028 0.00131 0.72474 D31 0.97884 -0.00001 -0.00060 -0.00018 -0.00078 0.97806 D32 -1.08414 -0.00005 -0.00119 -0.00041 -0.00160 -1.08574 D33 3.04120 -0.00005 -0.00124 -0.00044 -0.00167 3.03953 D34 -0.93835 0.00000 -0.00066 -0.00020 -0.00086 -0.93921 D35 -3.00133 -0.00004 -0.00125 -0.00043 -0.00168 -3.00302 D36 1.12400 -0.00003 -0.00129 -0.00046 -0.00175 1.12225 D37 -3.13683 0.00002 -0.00049 0.00014 -0.00035 -3.13718 D38 1.08337 -0.00002 -0.00108 -0.00009 -0.00117 1.08220 D39 -1.07448 -0.00002 -0.00112 -0.00012 -0.00124 -1.07572 D40 1.04851 -0.00001 -0.00144 -0.00208 -0.00352 1.04499 D41 -3.12701 -0.00001 -0.00150 -0.00209 -0.00359 -3.13061 D42 -1.03885 -0.00001 -0.00145 -0.00210 -0.00355 -1.04240 D43 -3.09762 0.00001 -0.00095 -0.00212 -0.00307 -3.10069 D44 -0.98996 0.00001 -0.00100 -0.00213 -0.00314 -0.99310 D45 1.09820 0.00001 -0.00095 -0.00214 -0.00309 1.09511 D46 -1.00693 -0.00002 -0.00146 -0.00239 -0.00385 -1.01078 D47 1.10073 -0.00002 -0.00152 -0.00240 -0.00392 1.09681 D48 -3.09429 -0.00002 -0.00147 -0.00241 -0.00387 -3.09817 D49 0.03664 -0.00001 -0.00158 -0.00063 -0.00221 0.03443 D50 2.12965 -0.00002 -0.00203 -0.00085 -0.00288 2.12677 D51 -2.04830 -0.00001 -0.00190 -0.00073 -0.00264 -2.05094 D52 -2.05681 0.00000 -0.00138 -0.00078 -0.00217 -2.05898 D53 0.03619 -0.00001 -0.00184 -0.00100 -0.00283 0.03336 D54 2.14143 0.00001 -0.00171 -0.00088 -0.00259 2.13883 D55 2.11221 -0.00001 -0.00174 -0.00077 -0.00250 2.10971 D56 -2.07797 -0.00002 -0.00219 -0.00098 -0.00317 -2.08114 D57 0.02726 0.00000 -0.00206 -0.00087 -0.00293 0.02433 D58 1.22628 0.00001 0.00120 0.00055 0.00176 1.22804 D59 -0.64605 0.00002 0.00127 0.00049 0.00176 -0.64429 D60 -2.83153 0.00001 0.00137 0.00045 0.00182 -2.82971 D61 -0.87841 0.00001 0.00154 0.00072 0.00226 -0.87616 D62 -2.75075 0.00002 0.00160 0.00066 0.00226 -2.74849 D63 1.34695 0.00001 0.00170 0.00062 0.00232 1.34927 D64 -2.96985 0.00000 0.00137 0.00080 0.00218 -2.96767 D65 1.44100 0.00001 0.00144 0.00074 0.00218 1.44318 D66 -0.74448 0.00001 0.00154 0.00070 0.00224 -0.74225 D67 -1.28578 -0.00001 0.00090 0.00024 0.00114 -1.28464 D68 0.77578 -0.00001 0.00091 0.00055 0.00146 0.77724 D69 2.89273 0.00002 0.00167 0.00039 0.00206 2.89478 D70 0.58762 -0.00001 0.00088 0.00036 0.00124 0.58886 D71 2.64919 -0.00001 0.00089 0.00066 0.00155 2.65074 D72 -1.51705 0.00002 0.00165 0.00050 0.00215 -1.51490 D73 2.77155 -0.00001 0.00076 0.00044 0.00120 2.77275 D74 -1.45006 -0.00001 0.00076 0.00075 0.00151 -1.44855 D75 0.66688 0.00002 0.00153 0.00058 0.00211 0.66899 D76 0.97227 0.00000 -0.00039 -0.00023 -0.00062 0.97166 D77 3.05325 -0.00003 -0.00064 -0.00041 -0.00105 3.05220 D78 -1.08256 -0.00001 -0.00047 -0.00061 -0.00108 -1.08364 D79 -0.95875 0.00001 -0.00031 -0.00009 -0.00040 -0.95915 D80 1.12222 -0.00002 -0.00056 -0.00027 -0.00083 1.12139 D81 -3.01358 0.00000 -0.00039 -0.00048 -0.00087 -3.01445 D82 -3.13378 0.00001 -0.00035 -0.00023 -0.00058 -3.13436 D83 -1.05280 -0.00002 -0.00059 -0.00042 -0.00101 -1.05382 D84 1.09458 0.00000 -0.00043 -0.00062 -0.00104 1.09353 D85 3.08526 0.00000 -0.00099 -0.00134 -0.00233 3.08294 D86 -1.13898 0.00000 -0.00110 -0.00123 -0.00232 -1.14130 D87 0.98255 -0.00002 -0.00147 -0.00141 -0.00288 0.97968 D88 1.23295 0.00001 -0.00116 -0.00126 -0.00242 1.23053 D89 -2.99129 0.00000 -0.00126 -0.00115 -0.00241 -2.99371 D90 -0.86976 -0.00001 -0.00163 -0.00134 -0.00297 -0.87273 D91 -0.98056 0.00001 -0.00088 -0.00097 -0.00185 -0.98241 D92 1.07838 0.00001 -0.00098 -0.00086 -0.00184 1.07654 D93 -3.08327 -0.00001 -0.00135 -0.00105 -0.00240 -3.08567 D94 -2.94695 0.00000 -0.00216 0.00223 0.00006 -2.94689 D95 -0.83783 0.00000 -0.00240 0.00217 -0.00023 -0.83806 D96 1.27260 0.00001 -0.00195 0.00221 0.00027 1.27287 D97 -1.10547 -0.00002 -0.00237 0.00218 -0.00019 -1.10566 D98 1.00365 -0.00002 -0.00261 0.00212 -0.00048 1.00317 D99 3.11408 -0.00001 -0.00215 0.00217 0.00002 3.11410 D100 1.10437 0.00002 -0.00191 0.00225 0.00034 1.10472 D101 -3.06969 0.00002 -0.00215 0.00220 0.00005 -3.06965 D102 -0.95926 0.00003 -0.00169 0.00224 0.00055 -0.95872 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008172 0.001800 NO RMS Displacement 0.001886 0.001200 NO Predicted change in Energy=-7.509223D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018263 -0.007244 0.024525 2 6 0 -0.011586 0.002015 1.562981 3 6 0 1.468720 -0.019939 1.996693 4 6 0 1.933148 -1.464624 1.674065 5 6 0 0.678190 -2.089856 1.044652 6 6 0 0.493790 -1.428303 -0.331658 7 1 0 1.435867 -1.359661 -0.876128 8 1 0 -0.215222 -1.968691 -0.957789 9 6 0 -0.465104 -1.455172 1.874905 10 6 0 -1.864344 -1.815843 1.373060 11 1 0 -2.069876 -2.867259 1.583418 12 1 0 -2.620552 -1.227250 1.896107 13 1 0 -2.005634 -1.663592 0.305440 14 6 0 -0.420691 -1.803659 3.361163 15 1 0 -0.555207 -2.878998 3.495433 16 1 0 0.511329 -1.522217 3.845040 17 1 0 -1.233924 -1.304279 3.891342 18 1 0 0.682271 -3.179517 1.021803 19 1 0 2.776775 -1.485836 0.985331 20 1 0 2.235804 -1.998997 2.573537 21 1 0 2.037088 0.734625 1.459162 22 1 0 1.553505 0.203024 3.059910 23 6 0 -0.817626 1.132278 2.162557 24 1 0 -1.865021 1.079146 1.857807 25 1 0 -0.777373 1.108536 3.253026 26 1 0 -0.420507 2.092515 1.830597 27 1 0 -1.042487 0.139894 -0.330032 28 8 0 0.787958 1.050282 -0.469614 29 1 0 0.668191 1.109953 -1.419492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538498 0.000000 3 C 2.469965 1.542691 0.000000 4 C 2.941589 2.438311 1.551418 0.000000 5 C 2.421359 2.262826 2.411613 1.536879 0.000000 6 C 1.551926 2.427112 2.890536 2.469007 1.538143 7 H 2.180528 3.146193 3.170021 2.600344 2.190127 8 H 2.202500 3.206155 3.919472 3.434565 2.196050 9 C 2.391666 1.557680 2.411307 2.406666 1.548957 10 C 2.915062 2.602573 3.837121 3.825560 2.578258 11 H 3.849538 3.531247 4.560667 4.242618 2.906284 12 H 3.429744 2.903234 4.264957 4.565286 3.514366 13 H 2.602315 2.886500 4.199175 4.174534 2.816212 14 C 3.810802 2.580946 2.934844 2.915786 2.579859 15 H 4.536792 3.511429 3.810081 3.392603 2.854881 16 H 4.143904 2.793656 2.567065 2.595770 2.862207 17 H 4.255867 2.936287 3.541681 3.869415 3.518090 18 H 3.398327 3.300978 3.398801 2.220585 1.089908 19 H 3.304788 3.212840 2.209687 1.089271 2.184587 20 H 3.942761 3.174277 2.199509 1.089131 2.184470 21 H 2.614005 2.178202 1.086898 2.212166 3.161663 22 H 3.424650 2.175020 1.089647 2.201305 3.175648 23 C 2.551209 1.512179 2.565637 3.814352 3.724154 24 H 2.819872 2.163874 3.512990 4.574999 4.143877 25 H 3.499204 2.160340 2.810117 4.057239 4.150336 26 H 2.798693 2.146864 2.838878 4.268188 4.395119 27 H 1.093798 2.159922 3.427150 3.930049 3.134050 28 O 1.418635 2.422721 2.773352 3.497366 3.487910 29 H 1.950522 3.253424 3.686167 4.218845 4.038673 6 7 8 9 10 6 C 0.000000 7 H 1.090261 0.000000 8 H 1.089384 1.761727 0.000000 9 C 2.406059 3.345295 2.889688 0.000000 10 C 2.935480 4.019744 2.859339 1.529641 0.000000 11 H 3.508631 4.540094 3.271834 2.157370 1.091774 12 H 3.834382 4.915014 3.805269 2.167568 1.091729 13 H 2.590053 3.651357 2.212330 2.209048 1.087638 14 C 3.822839 4.647427 4.326985 1.527213 2.456998 15 H 4.225108 5.038185 4.558008 2.159054 2.710832 16 H 4.177790 4.813587 4.877948 2.199852 3.441035 17 H 4.564440 5.464396 4.999327 2.163301 2.645917 18 H 2.221290 2.735311 2.488047 2.240005 2.910023 19 H 2.636246 2.297604 3.600127 3.361854 4.668964 20 H 3.435180 3.598450 4.298687 2.842312 4.276202 21 H 3.204226 3.193913 4.268779 3.350972 4.661917 22 H 3.909853 4.236533 4.897616 2.868559 4.313116 23 C 3.807558 4.530077 4.440209 2.627149 3.226506 24 H 4.079834 4.931332 4.465280 2.895310 2.935292 25 H 4.571801 5.295312 5.245598 2.927341 3.642495 26 H 4.231719 4.763402 4.930581 3.548243 4.191571 27 H 2.195311 2.947732 2.350441 2.781969 2.720455 28 O 2.499790 2.528411 3.218521 3.652975 4.317965 29 H 2.767046 2.642643 3.235991 4.326347 4.772039 11 12 13 14 15 11 H 0.000000 12 H 1.758024 0.000000 13 H 1.756750 1.760325 0.000000 14 C 2.647911 2.705185 3.445158 0.000000 15 H 2.439295 3.090593 3.709045 1.092006 0.000000 16 H 3.686013 3.700544 4.345557 1.087202 1.760846 17 H 2.910023 2.430974 3.685558 1.091704 1.759869 18 H 2.826169 3.935022 3.167971 2.929525 2.782178 19 H 5.075043 5.479737 4.833765 3.996171 4.398138 20 H 4.502565 4.963738 4.821469 2.777675 3.068230 21 H 5.464079 5.072818 4.840054 4.012626 4.891284 22 H 4.973485 4.563208 4.872251 2.831074 3.759682 23 C 4.230818 2.981427 3.560496 3.195926 4.235063 24 H 3.961233 2.427294 3.154715 3.557630 4.479323 25 H 4.501677 3.270234 4.228662 2.935949 4.001068 26 H 5.232673 3.983130 4.352823 4.186025 5.244594 27 H 3.709419 3.052060 2.141036 4.217695 4.897483 28 O 5.265860 4.733046 3.971142 4.927541 5.741510 29 H 5.686184 5.222217 4.221052 5.703461 6.447087 16 17 18 19 20 16 H 0.000000 17 H 1.759417 0.000000 18 H 3.278191 3.927159 0.000000 19 H 3.648493 4.956165 2.693851 0.000000 20 H 2.194961 3.776010 2.492984 1.754532 0.000000 21 H 3.621282 4.557647 4.165011 2.387907 2.958717 22 H 2.163103 3.276126 4.044071 2.941516 2.356053 23 C 3.412215 3.016424 4.705591 4.600011 4.392860 24 H 4.045148 3.195976 5.032277 5.374627 5.177258 25 H 2.988661 2.537235 5.049387 4.950270 4.381518 26 H 4.241767 4.055432 5.446521 4.872544 4.934412 27 H 4.754806 4.465679 3.977529 4.354302 4.873680 28 O 5.030955 5.352560 4.486278 3.536121 4.544791 29 H 5.887973 6.136084 4.935552 4.119153 5.297855 21 22 23 24 25 21 H 0.000000 22 H 1.754663 0.000000 23 C 2.966864 2.700188 0.000000 24 H 3.937520 3.728131 1.092122 0.000000 25 H 3.358414 2.508034 1.091470 1.769316 0.000000 26 H 2.832243 2.996349 1.090851 1.764731 1.766033 27 H 3.610914 4.270230 2.692283 2.519007 3.721136 28 O 2.319514 3.709642 3.084306 3.529308 4.038774 29 H 3.209580 4.655249 3.878044 4.142318 4.891021 26 27 28 29 26 H 0.000000 27 H 2.977903 0.000000 28 O 2.799573 2.049102 0.000000 29 H 3.565638 2.248190 0.959257 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 -1.266317 0.266795 0.683249 2 6 0 -0.189864 0.652400 -0.346088 3 6 0 -0.419919 -0.244228 -1.580198 4 6 0 0.053756 -1.647519 -1.118349 5 6 0 0.453520 -1.403850 0.345486 6 6 0 -0.848244 -1.160135 1.127725 7 1 0 -1.622995 -1.877428 0.855844 8 1 0 -0.699959 -1.221077 2.205248 9 6 0 1.079175 0.012079 0.291011 10 6 0 1.462445 0.569392 1.662984 11 1 0 2.322598 0.022370 2.053974 12 1 0 1.755825 1.617712 1.580368 13 1 0 0.670196 0.504337 2.405322 14 6 0 2.321108 0.108737 -0.592528 15 1 0 3.115745 -0.521485 -0.187744 16 1 0 2.146369 -0.196309 -1.621323 17 1 0 2.694600 1.134426 -0.609328 18 1 0 1.094646 -2.175916 0.770657 19 1 0 -0.731855 -2.397952 -1.196937 20 1 0 0.898627 -2.000031 -1.708377 21 1 0 -1.465833 -0.229321 -1.875478 22 1 0 0.163351 0.120447 -2.425265 23 6 0 -0.151516 2.132711 -0.652508 24 1 0 0.054269 2.719531 0.245282 25 1 0 0.616627 2.361052 -1.393536 26 1 0 -1.113333 2.457466 -1.051755 27 1 0 -1.225310 0.966061 1.523332 28 8 0 -2.553020 0.345867 0.091074 29 1 0 -3.214282 0.230902 0.776412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4949980 1.1279849 1.0579052 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.5795756846 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 582 RedAO= T EigKep= 7.62D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567381/Gau-32592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000543 -0.000059 0.000524 Ang= 0.09 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(RM062X) = -467.083534574 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0062 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.000013424 -0.000058021 -0.000028509 2 6 -0.000010349 0.000053260 -0.000002587 3 6 0.000029019 0.000011382 0.000010734 4 6 -0.000001986 0.000020612 0.000043739 5 6 0.000005713 0.000006646 -0.000020365 6 6 0.000017777 -0.000027490 0.000018117 7 1 0.000016623 -0.000001891 0.000005726 8 1 -0.000010000 -0.000005783 0.000010214 9 6 -0.000014913 -0.000002396 -0.000031667 10 6 0.000000399 0.000003317 -0.000014604 11 1 -0.000004534 -0.000015553 0.000008968 12 1 0.000012430 0.000004503 0.000008400 13 1 0.000013751 -0.000000521 -0.000019325 14 6 0.000028238 0.000018467 0.000025796 15 1 -0.000011771 -0.000005919 -0.000006006 16 1 0.000008108 0.000007090 -0.000004108 17 1 -0.000011942 0.000009286 0.000004012 18 1 -0.000001619 -0.000015319 0.000018982 19 1 0.000005753 -0.000000548 -0.000007863 20 1 -0.000003305 0.000004276 0.000019053 21 1 -0.000004189 -0.000000995 -0.000012952 22 1 -0.000014784 -0.000004362 0.000012557 23 6 -0.000001572 -0.000010939 -0.000009461 24 1 -0.000013793 0.000001438 -0.000019150 25 1 -0.000003168 0.000000490 0.000002122 26 1 -0.000002999 0.000016716 -0.000015963 27 1 -0.000004815 0.000015294 -0.000007640 28 8 -0.000028234 0.000023211 0.000013828 29 1 0.000019588 -0.000046249 -0.000002052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058021 RMS 0.000017135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031751 RMS 0.000009346 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 2 3 4 5 6 7 8 9 10 DE= 4.16D-07 DEPred=-7.51D-07 R=-5.54D-01 Trust test=-5.54D-01 RLast= 2.01D-02 DXMaxT set to 3.56D-01 ITU= -1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00057 0.00247 0.00295 0.00433 0.00946 Eigenvalues --- 0.01059 0.02228 0.02593 0.02881 0.03441 Eigenvalues --- 0.03547 0.03756 0.04365 0.04594 0.04875 Eigenvalues --- 0.04968 0.05054 0.05129 0.05164 0.05264 Eigenvalues --- 0.05366 0.05488 0.05566 0.05641 0.05716 Eigenvalues --- 0.05961 0.05970 0.06342 0.06659 0.06751 Eigenvalues --- 0.06855 0.07077 0.07724 0.07986 0.08593 Eigenvalues --- 0.09108 0.10599 0.11085 0.13251 0.14397 Eigenvalues --- 0.15380 0.15660 0.15980 0.16000 0.16005 Eigenvalues --- 0.16012 0.16047 0.16098 0.16266 0.16663 Eigenvalues --- 0.17814 0.23022 0.23577 0.25569 0.25807 Eigenvalues --- 0.26960 0.27995 0.28077 0.28440 0.29397 Eigenvalues --- 0.29708 0.30631 0.31970 0.32035 0.32060 Eigenvalues --- 0.32116 0.32152 0.32193 0.32200 0.32236 Eigenvalues --- 0.32246 0.32266 0.32280 0.32307 0.32410 Eigenvalues --- 0.32738 0.32993 0.33488 0.39344 0.44835 Eigenvalues --- 0.59752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.95415801D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09054 0.03608 -0.13303 -0.06160 0.06800 Iteration 1 RMS(Cart)= 0.00053434 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90734 0.00000 0.00008 0.00000 0.00008 2.90742 R2 2.93272 0.00000 -0.00004 0.00001 -0.00003 2.93269 R3 2.06698 0.00001 -0.00007 0.00005 -0.00002 2.06696 R4 2.68083 -0.00002 0.00006 -0.00005 0.00002 2.68085 R5 2.91526 0.00002 -0.00001 0.00007 0.00006 2.91532 R6 2.94359 0.00000 0.00005 0.00000 0.00004 2.94363 R7 2.85760 0.00000 0.00000 -0.00003 -0.00002 2.85758 R8 2.93175 0.00000 -0.00003 -0.00003 -0.00006 2.93169 R9 2.05394 0.00000 -0.00004 0.00001 -0.00003 2.05391 R10 2.05913 0.00001 0.00000 0.00001 0.00001 2.05915 R11 2.90428 0.00002 0.00011 0.00004 0.00015 2.90443 R12 2.05842 0.00001 -0.00002 0.00004 0.00002 2.05844 R13 2.05816 0.00001 -0.00005 0.00003 -0.00002 2.05814 R14 2.90667 -0.00002 -0.00002 -0.00009 -0.00011 2.90656 R15 2.92710 -0.00002 0.00008 -0.00008 0.00000 2.92711 R16 2.05963 0.00001 -0.00006 0.00004 -0.00001 2.05961 R17 2.06029 0.00001 -0.00001 0.00002 0.00001 2.06030 R18 2.05864 0.00001 -0.00004 0.00003 -0.00001 2.05863 R19 2.89060 -0.00001 0.00007 -0.00007 0.00000 2.89060 R20 2.88601 0.00001 0.00004 0.00002 0.00007 2.88608 R21 2.06315 0.00002 -0.00003 0.00004 0.00001 2.06316 R22 2.06307 0.00000 -0.00001 -0.00001 -0.00002 2.06305 R23 2.05534 0.00002 -0.00004 0.00006 0.00002 2.05535 R24 2.06359 0.00001 -0.00001 0.00003 0.00002 2.06361 R25 2.05451 0.00001 -0.00001 0.00000 -0.00001 2.05450 R26 2.06302 0.00001 -0.00004 0.00004 -0.00001 2.06301 R27 2.06381 0.00001 -0.00003 0.00003 0.00000 2.06382 R28 2.06258 0.00001 -0.00001 0.00003 0.00002 2.06260 R29 2.06141 0.00002 -0.00003 0.00004 0.00001 2.06142 R30 1.81273 -0.00001 0.00004 -0.00002 0.00002 1.81275 A1 1.80656 0.00000 0.00004 0.00004 0.00008 1.80663 A2 1.90434 0.00000 0.00009 0.00001 0.00011 1.90445 A3 1.91916 -0.00001 -0.00009 -0.00002 -0.00011 1.91905 A4 1.93664 0.00001 -0.00004 0.00011 0.00007 1.93671 A5 1.99889 0.00000 0.00002 0.00000 0.00001 1.99890 A6 1.89544 -0.00001 -0.00002 -0.00012 -0.00014 1.89530 A7 1.86002 0.00001 -0.00002 0.00012 0.00011 1.86013 A8 1.76537 -0.00002 0.00000 -0.00013 -0.00012 1.76525 A9 1.98086 0.00001 0.00011 0.00006 0.00017 1.98104 A10 1.78213 -0.00001 -0.00001 -0.00004 -0.00005 1.78208 A11 1.99395 -0.00001 0.00001 -0.00001 0.00000 1.99396 A12 2.05401 0.00001 -0.00010 -0.00002 -0.00012 2.05389 A13 1.81526 0.00000 -0.00001 0.00000 -0.00001 1.81526 A14 1.93142 0.00000 0.00000 -0.00002 -0.00002 1.93141 A15 1.92418 0.00000 -0.00006 -0.00001 -0.00007 1.92411 A16 1.96827 0.00000 0.00000 -0.00002 -0.00002 1.96825 A17 1.94998 -0.00001 0.00001 -0.00006 -0.00005 1.94993 A18 1.87530 0.00001 0.00006 0.00010 0.00016 1.87545 A19 1.79215 0.00000 0.00004 0.00001 0.00005 1.79221 A20 1.96218 0.00000 -0.00008 0.00005 -0.00003 1.96216 A21 1.94801 0.00000 0.00002 -0.00002 0.00001 1.94802 A22 1.94502 -0.00001 -0.00015 0.00000 -0.00015 1.94487 A23 1.94500 0.00000 0.00007 -0.00005 0.00002 1.94502 A24 1.87277 0.00000 0.00009 0.00000 0.00009 1.87286 A25 1.86437 0.00001 0.00000 0.00012 0.00012 1.86449 A26 1.78902 -0.00001 -0.00011 0.00005 -0.00006 1.78897 A27 1.99572 0.00000 0.00001 -0.00001 0.00000 1.99573 A28 1.78738 -0.00001 0.00005 -0.00009 -0.00004 1.78734 A29 1.99511 0.00000 0.00005 0.00002 0.00008 1.99518 A30 2.00828 0.00000 -0.00002 -0.00009 -0.00011 2.00817 A31 1.80084 0.00001 0.00000 -0.00003 -0.00002 1.80082 A32 1.91991 0.00000 0.00003 0.00000 0.00003 1.91994 A33 1.95130 -0.00001 -0.00019 -0.00003 -0.00022 1.95108 A34 1.95017 0.00000 0.00015 -0.00003 0.00012 1.95029 A35 1.95947 0.00000 -0.00005 0.00000 -0.00005 1.95942 A36 1.88239 0.00001 0.00006 0.00007 0.00013 1.88253 A37 1.63191 0.00001 0.00000 0.00004 0.00004 1.63195 A38 2.00557 -0.00002 -0.00013 -0.00006 -0.00020 2.00538 A39 1.98218 0.00000 0.00017 0.00005 0.00022 1.98240 A40 1.98528 0.00000 0.00024 -0.00005 0.00018 1.98546 A41 1.98960 -0.00003 -0.00029 -0.00013 -0.00043 1.98918 A42 1.86720 0.00002 0.00002 0.00013 0.00015 1.86735 A43 1.91353 0.00001 0.00010 0.00007 0.00016 1.91369 A44 1.92764 -0.00003 -0.00015 -0.00012 -0.00026 1.92737 A45 1.99091 -0.00001 -0.00002 -0.00008 -0.00010 1.99081 A46 1.87182 0.00001 0.00001 0.00001 0.00003 1.87185 A47 1.87495 0.00001 0.00007 0.00003 0.00010 1.87505 A48 1.88056 0.00002 0.00000 0.00009 0.00009 1.88065 A49 1.91854 -0.00002 -0.00014 -0.00013 -0.00027 1.91827 A50 1.98121 -0.00001 -0.00005 -0.00002 -0.00007 1.98114 A51 1.92472 0.00001 0.00017 0.00004 0.00021 1.92493 A52 1.88157 0.00001 0.00004 0.00003 0.00007 1.88163 A53 1.87441 0.00000 -0.00004 0.00002 -0.00001 1.87440 A54 1.87972 0.00001 0.00002 0.00007 0.00008 1.87981 A55 1.94357 0.00000 -0.00002 0.00002 0.00000 1.94357 A56 1.93930 -0.00001 -0.00011 -0.00005 -0.00017 1.93913 A57 1.92116 0.00001 0.00005 0.00004 0.00008 1.92124 A58 1.88925 0.00000 0.00005 0.00002 0.00007 1.88932 A59 1.88288 0.00000 -0.00001 -0.00003 -0.00004 1.88284 A60 1.88573 0.00000 0.00005 0.00001 0.00006 1.88579 A61 1.89687 -0.00003 -0.00005 -0.00014 -0.00019 1.89668 D1 1.20686 -0.00001 0.00001 0.00001 0.00002 1.20689 D2 -0.64951 0.00000 0.00003 0.00006 0.00009 -0.64941 D3 -2.86636 0.00000 0.00009 0.00014 0.00023 -2.86613 D4 -3.01327 0.00000 0.00003 0.00016 0.00019 -3.01308 D5 1.41355 0.00001 0.00005 0.00021 0.00026 1.41381 D6 -0.80331 0.00001 0.00011 0.00029 0.00039 -0.80291 D7 -0.93613 -0.00001 0.00001 0.00001 0.00002 -0.93611 D8 -2.79250 0.00000 0.00003 0.00006 0.00009 -2.79241 D9 1.27384 0.00000 0.00009 0.00013 0.00022 1.27406 D10 0.04021 0.00001 0.00000 -0.00012 -0.00012 0.04010 D11 -2.04271 0.00001 -0.00019 -0.00007 -0.00026 -2.04297 D12 2.14954 0.00000 -0.00015 -0.00015 -0.00030 2.14924 D13 -2.00027 0.00000 -0.00011 -0.00020 -0.00031 -2.00058 D14 2.20000 0.00000 -0.00030 -0.00016 -0.00045 2.19954 D15 0.10906 -0.00001 -0.00026 -0.00023 -0.00050 0.10856 D16 2.12943 0.00000 -0.00007 -0.00012 -0.00019 2.12924 D17 0.04651 0.00000 -0.00026 -0.00008 -0.00033 0.04618 D18 -2.04443 0.00000 -0.00022 -0.00015 -0.00037 -2.04480 D19 -2.99625 -0.00002 -0.00022 -0.00179 -0.00201 -2.99826 D20 1.26179 -0.00002 -0.00022 -0.00182 -0.00204 1.25975 D21 -0.91366 -0.00002 -0.00017 -0.00186 -0.00203 -0.91569 D22 -1.26351 0.00001 0.00002 0.00021 0.00023 -1.26328 D23 0.85466 0.00001 0.00002 0.00018 0.00020 0.85486 D24 2.92684 0.00002 0.00005 0.00029 0.00033 2.92717 D25 0.58084 -0.00001 0.00001 0.00010 0.00011 0.58095 D26 2.69902 -0.00001 0.00001 0.00007 0.00007 2.69909 D27 -1.51199 0.00000 0.00004 0.00017 0.00021 -1.51178 D28 2.81757 -0.00001 -0.00012 0.00004 -0.00007 2.81750 D29 -1.34744 -0.00001 -0.00012 0.00001 -0.00011 -1.34755 D30 0.72474 0.00000 -0.00009 0.00012 0.00003 0.72476 D31 0.97806 0.00000 -0.00009 0.00007 -0.00002 0.97804 D32 -1.08574 0.00000 -0.00032 0.00013 -0.00019 -1.08593 D33 3.03953 -0.00002 -0.00037 -0.00004 -0.00042 3.03911 D34 -0.93921 0.00000 -0.00007 -0.00001 -0.00008 -0.93930 D35 -3.00302 0.00000 -0.00030 0.00005 -0.00025 -3.00326 D36 1.12225 -0.00002 -0.00035 -0.00013 -0.00048 1.12177 D37 -3.13718 0.00001 -0.00001 0.00004 0.00003 -3.13715 D38 1.08220 0.00000 -0.00024 0.00010 -0.00014 1.08206 D39 -1.07572 -0.00001 -0.00029 -0.00007 -0.00037 -1.07609 D40 1.04499 -0.00001 -0.00089 -0.00037 -0.00126 1.04373 D41 -3.13061 -0.00001 -0.00091 -0.00037 -0.00128 -3.13189 D42 -1.04240 -0.00001 -0.00090 -0.00036 -0.00126 -1.04366 D43 -3.10069 0.00001 -0.00082 -0.00016 -0.00098 -3.10167 D44 -0.99310 0.00001 -0.00084 -0.00016 -0.00100 -0.99410 D45 1.09511 0.00001 -0.00082 -0.00015 -0.00098 1.09413 D46 -1.01078 0.00000 -0.00091 -0.00023 -0.00114 -1.01192 D47 1.09681 0.00000 -0.00093 -0.00023 -0.00116 1.09565 D48 -3.09817 0.00000 -0.00091 -0.00023 -0.00114 -3.09931 D49 0.03443 0.00001 0.00004 -0.00017 -0.00013 0.03430 D50 2.12677 0.00000 -0.00015 -0.00014 -0.00029 2.12647 D51 -2.05094 0.00000 -0.00008 -0.00011 -0.00019 -2.05113 D52 -2.05898 0.00001 0.00004 -0.00013 -0.00010 -2.05907 D53 0.03336 0.00000 -0.00015 -0.00010 -0.00026 0.03310 D54 2.13883 0.00000 -0.00007 -0.00008 -0.00015 2.13868 D55 2.10971 0.00000 -0.00004 -0.00021 -0.00025 2.10946 D56 -2.08114 -0.00001 -0.00023 -0.00018 -0.00041 -2.08155 D57 0.02433 0.00000 -0.00015 -0.00015 -0.00030 0.02403 D58 1.22804 -0.00001 -0.00003 0.00012 0.00008 1.22813 D59 -0.64429 0.00000 -0.00005 0.00016 0.00011 -0.64418 D60 -2.82971 0.00000 0.00005 0.00024 0.00028 -2.82943 D61 -0.87616 -0.00001 0.00011 0.00005 0.00016 -0.87600 D62 -2.74849 0.00000 0.00009 0.00009 0.00018 -2.74831 D63 1.34927 0.00000 0.00019 0.00017 0.00036 1.34963 D64 -2.96767 -0.00001 0.00005 0.00008 0.00013 -2.96754 D65 1.44318 0.00000 0.00003 0.00012 0.00016 1.44333 D66 -0.74225 0.00000 0.00013 0.00020 0.00033 -0.74191 D67 -1.28464 0.00000 0.00006 0.00011 0.00017 -1.28448 D68 0.77724 0.00000 0.00017 0.00008 0.00024 0.77748 D69 2.89478 0.00001 0.00031 0.00016 0.00047 2.89526 D70 0.58886 -0.00001 -0.00003 0.00017 0.00013 0.58899 D71 2.65074 0.00000 0.00007 0.00014 0.00021 2.65095 D72 -1.51490 0.00000 0.00022 0.00022 0.00044 -1.51446 D73 2.77275 -0.00001 0.00001 0.00001 0.00001 2.77276 D74 -1.44855 -0.00001 0.00011 -0.00002 0.00009 -1.44846 D75 0.66899 0.00000 0.00026 0.00006 0.00032 0.66931 D76 0.97166 0.00000 0.00004 -0.00008 -0.00004 0.97162 D77 3.05220 -0.00001 -0.00004 -0.00014 -0.00019 3.05201 D78 -1.08364 0.00000 -0.00006 -0.00012 -0.00018 -1.08382 D79 -0.95915 -0.00001 0.00006 -0.00019 -0.00014 -0.95929 D80 1.12139 -0.00002 -0.00003 -0.00026 -0.00028 1.12111 D81 -3.01445 -0.00001 -0.00005 -0.00023 -0.00028 -3.01472 D82 -3.13436 0.00000 -0.00004 -0.00010 -0.00014 -3.13450 D83 -1.05382 -0.00001 -0.00012 -0.00017 -0.00029 -1.05410 D84 1.09353 0.00000 -0.00014 -0.00014 -0.00028 1.09325 D85 3.08294 0.00000 -0.00013 0.00046 0.00033 3.08327 D86 -1.14130 0.00000 -0.00014 0.00045 0.00030 -1.14100 D87 0.97968 0.00000 -0.00027 0.00042 0.00015 0.97983 D88 1.23053 0.00000 -0.00019 0.00048 0.00029 1.23082 D89 -2.99371 -0.00001 -0.00020 0.00047 0.00026 -2.99344 D90 -0.87273 -0.00001 -0.00033 0.00044 0.00011 -0.87262 D91 -0.98241 0.00001 0.00001 0.00059 0.00060 -0.98181 D92 1.07654 0.00001 0.00000 0.00058 0.00057 1.07711 D93 -3.08567 0.00000 -0.00013 0.00055 0.00042 -3.08525 D94 -2.94689 0.00000 0.00005 -0.00057 -0.00053 -2.94741 D95 -0.83806 -0.00001 -0.00004 -0.00064 -0.00069 -0.83875 D96 1.27287 0.00000 0.00007 -0.00054 -0.00047 1.27240 D97 -1.10566 0.00000 -0.00003 -0.00057 -0.00060 -1.10626 D98 1.00317 -0.00001 -0.00011 -0.00064 -0.00076 1.00241 D99 3.11410 0.00000 0.00000 -0.00054 -0.00054 3.11355 D100 1.10472 0.00000 0.00009 -0.00064 -0.00055 1.10417 D101 -3.06965 -0.00001 0.00000 -0.00071 -0.00071 -3.07035 D102 -0.95872 0.00000 0.00011 -0.00061 -0.00049 -0.95921 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002819 0.001800 NO RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-1.611603D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018377 -0.007331 0.024429 2 6 0 -0.011708 0.002176 1.562924 3 6 0 1.468580 -0.019667 1.996813 4 6 0 1.933161 -1.464261 1.674154 5 6 0 0.678243 -2.089723 1.044701 6 6 0 0.493667 -1.428408 -0.331633 7 1 0 1.435606 -1.359834 -0.876361 8 1 0 -0.215639 -1.968770 -0.957447 9 6 0 -0.465109 -1.455062 1.874894 10 6 0 -1.864426 -1.815529 1.373119 11 1 0 -2.070354 -2.866844 1.583628 12 1 0 -2.620293 -1.226552 1.896205 13 1 0 -2.005629 -1.663270 0.305480 14 6 0 -0.420283 -1.803988 3.361073 15 1 0 -0.555334 -2.879338 3.494807 16 1 0 0.512159 -1.523283 3.844552 17 1 0 -1.233000 -1.304471 3.891902 18 1 0 0.682374 -3.179382 1.022096 19 1 0 2.776688 -1.485338 0.985276 20 1 0 2.235940 -1.998603 2.573591 21 1 0 2.036923 0.734952 1.459365 22 1 0 1.553141 0.203147 3.060086 23 6 0 -0.817941 1.132259 2.162548 24 1 0 -1.865094 1.079612 1.856878 25 1 0 -0.778528 1.107638 3.253037 26 1 0 -0.420342 2.092653 1.831597 27 1 0 -1.042527 0.139912 -0.330265 28 8 0 0.787878 1.050169 -0.469734 29 1 0 0.669441 1.108461 -1.419876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538539 0.000000 3 C 2.470120 1.542722 0.000000 4 C 2.941553 2.438304 1.551385 0.000000 5 C 2.421279 2.262881 2.411698 1.536956 0.000000 6 C 1.551911 2.427205 2.890791 2.469131 1.538084 7 H 2.180540 3.146411 3.170531 2.600691 2.190164 8 H 2.202326 3.206008 3.919599 3.434704 2.195962 9 C 2.391593 1.557704 2.411302 2.406673 1.548957 10 C 2.914866 2.602430 3.837062 3.825660 2.578411 11 H 3.849484 3.531250 4.560833 4.243061 2.906741 12 H 3.429288 2.902682 4.264455 4.565058 3.514323 13 H 2.601979 2.886277 4.199068 4.174558 2.816288 14 C 3.810866 2.581182 2.934759 2.915443 2.579532 15 H 4.536549 3.511528 3.810241 3.392614 2.854509 16 H 4.144022 2.794153 2.567050 2.594872 2.861399 17 H 4.256199 2.936498 3.541274 3.868917 3.517958 18 H 3.398278 3.300993 3.398822 2.220650 1.089900 19 H 3.304561 3.212714 2.209649 1.089282 2.184556 20 H 3.942757 3.174348 2.199477 1.089120 2.184543 21 H 2.614246 2.178204 1.086882 2.212111 3.161763 22 H 3.424789 2.175002 1.089654 2.201243 3.175607 23 C 2.551376 1.512166 2.565654 3.814316 3.724153 24 H 2.819517 2.163866 3.513030 4.575086 4.144017 25 H 3.499271 2.160218 2.810411 4.057190 4.149946 26 H 2.799529 2.146919 2.838524 4.267950 4.395266 27 H 1.093788 2.160028 3.427305 3.930112 3.134143 28 O 1.418644 2.422669 2.773402 3.497182 3.487758 29 H 1.950411 3.253449 3.685792 4.217690 4.037648 6 7 8 9 10 6 C 0.000000 7 H 1.090266 0.000000 8 H 1.089381 1.761814 0.000000 9 C 2.405977 3.345324 2.889341 0.000000 10 C 2.935412 4.019705 2.858937 1.529642 0.000000 11 H 3.508779 4.540307 3.271631 2.157493 1.091780 12 H 3.834156 4.914795 3.804810 2.167370 1.091718 13 H 2.589895 3.651154 2.211873 2.208985 1.087646 14 C 3.822623 4.647306 4.326506 1.527248 2.457162 15 H 4.224600 5.037842 4.557093 2.158894 2.710530 16 H 4.177304 4.813158 4.877227 2.199831 3.441155 17 H 4.564536 5.464509 4.999251 2.163482 2.646535 18 H 2.221284 2.735371 2.488092 2.239924 2.910240 19 H 2.636224 2.297813 3.600264 3.361783 4.668982 20 H 3.435253 3.598712 4.298762 2.842407 4.276406 21 H 3.204596 3.194578 4.269090 3.350968 4.661857 22 H 3.910015 4.237020 4.897589 2.868391 4.312850 23 C 3.807659 4.530339 4.439991 2.627064 3.226110 24 H 4.079644 4.931137 4.464724 2.895662 2.935279 25 H 4.571637 5.295540 5.244932 2.926592 3.641177 26 H 4.232357 4.764162 4.931108 3.548262 4.191595 27 H 2.195340 2.947643 2.350243 2.782100 2.720438 28 O 2.499795 2.528440 3.218525 3.652867 4.317760 29 H 2.766021 2.641003 3.235206 4.326010 4.771899 11 12 13 14 15 11 H 0.000000 12 H 1.758037 0.000000 13 H 1.756827 1.760381 0.000000 14 C 2.647963 2.705423 3.445254 0.000000 15 H 2.438862 3.090516 3.708637 1.092017 0.000000 16 H 3.685961 3.700860 4.345559 1.087196 1.760893 17 H 2.910378 2.431761 3.686206 1.091699 1.759865 18 H 2.826749 3.935126 3.168200 2.928886 2.781411 19 H 5.075471 5.479432 4.833668 3.995820 4.398108 20 H 4.503114 4.963659 4.821585 2.777323 3.068475 21 H 5.464256 5.072276 4.839953 4.012551 4.891412 22 H 4.973378 4.562478 4.871982 2.830827 3.759835 23 C 4.230427 2.980503 3.560096 3.196270 4.235185 24 H 3.961226 2.426986 3.154360 3.558824 4.480131 25 H 4.500249 3.268261 4.227505 2.935571 4.000531 26 H 5.232651 3.982597 4.353059 4.186061 5.244539 27 H 3.709446 3.051841 2.140841 4.218045 4.897387 28 O 5.265812 4.732521 3.970817 4.927570 5.741327 29 H 5.685997 5.222167 4.220823 5.703274 6.446451 16 17 18 19 20 16 H 0.000000 17 H 1.759461 0.000000 18 H 3.276872 3.926797 0.000000 19 H 3.647601 4.955683 2.693936 0.000000 20 H 2.193785 3.775356 2.492978 1.754592 0.000000 21 H 3.621277 4.557288 4.165094 2.387824 2.958619 22 H 2.163236 3.275273 4.043901 2.941579 2.355970 23 C 3.413240 3.016719 4.705509 4.599907 4.392885 24 H 4.046881 3.197611 5.032443 5.374458 5.177602 25 H 2.989567 2.536328 5.048749 4.950337 4.381483 26 H 4.242233 4.055333 5.446615 4.872297 4.934041 27 H 4.755246 4.466454 3.977671 4.354135 4.873804 28 O 5.031078 5.352770 4.486177 3.535706 4.544636 29 H 5.887701 6.136490 4.934470 4.117407 5.296748 21 22 23 24 25 21 H 0.000000 22 H 1.754756 0.000000 23 C 2.966912 2.700158 0.000000 24 H 3.937327 3.728301 1.092124 0.000000 25 H 3.359005 2.508389 1.091479 1.769370 0.000000 26 H 2.831970 2.995672 1.090858 1.764710 1.766082 27 H 3.611074 4.270359 2.692454 2.518580 3.721054 28 O 2.319676 3.709811 3.084526 3.528775 4.039301 29 H 3.209291 4.655167 3.878999 4.142682 4.892109 26 27 28 29 26 H 0.000000 27 H 2.978919 0.000000 28 O 2.800480 2.049000 0.000000 29 H 3.567679 2.248594 0.959268 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 -1.266359 0.267057 0.683130 2 6 0 -0.189882 0.652391 -0.346344 3 6 0 -0.419730 -0.244624 -1.580251 4 6 0 0.053721 -1.647773 -1.117854 5 6 0 0.453394 -1.403689 0.346016 6 6 0 -0.848275 -1.159668 1.128201 7 1 0 -1.623095 -1.877081 0.856809 8 1 0 -0.699816 -1.219862 2.205738 9 6 0 1.079080 0.012210 0.291106 10 6 0 1.462137 0.570311 1.662819 11 1 0 2.322419 0.023810 2.054271 12 1 0 1.755218 1.618640 1.579405 13 1 0 0.669738 0.505531 2.405034 14 6 0 2.321187 0.107863 -0.592357 15 1 0 3.115585 -0.521988 -0.186497 16 1 0 2.146585 -0.198515 -1.620774 17 1 0 2.694887 1.133451 -0.610361 18 1 0 1.094601 -2.175558 0.771404 19 1 0 -0.732042 -2.398098 -1.196118 20 1 0 0.898572 -2.000624 -1.707691 21 1 0 -1.465570 -0.229744 -1.875734 22 1 0 0.163872 0.119739 -2.425232 23 6 0 -0.151248 2.132585 -0.653228 24 1 0 0.053401 2.719732 0.244611 25 1 0 0.617855 2.360546 -1.393390 26 1 0 -1.112567 2.457231 -1.053778 27 1 0 -1.225634 0.966670 1.522925 28 8 0 -2.552996 0.345859 0.090757 29 1 0 -3.214196 0.229278 0.775898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4949764 1.1280066 1.0579441 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.5817889318 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 582 RedAO= T EigKep= 7.62D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567381/Gau-32592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000052 0.000020 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(RM062X) = -467.083534372 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0062 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000020305 -0.000004114 0.000003339 2 6 -0.000005290 0.000004145 0.000002043 3 6 -0.000006817 0.000007267 0.000000602 4 6 -0.000016660 0.000003584 -0.000007956 5 6 0.000001756 0.000016845 0.000007849 6 6 0.000009864 -0.000007497 0.000010554 7 1 0.000013879 -0.000008675 0.000005187 8 1 0.000006598 -0.000018167 0.000002329 9 6 0.000008152 -0.000018824 -0.000011522 10 6 0.000018838 0.000005003 0.000004778 11 1 0.000001641 -0.000010200 0.000003265 12 1 -0.000007905 0.000000020 0.000001850 13 1 0.000001186 -0.000005350 -0.000005840 14 6 -0.000001334 0.000021867 -0.000001120 15 1 -0.000005088 0.000001065 0.000008109 16 1 -0.000001782 0.000004875 0.000006272 17 1 -0.000015100 0.000014506 -0.000000537 18 1 0.000005647 -0.000020357 0.000011504 19 1 0.000008515 -0.000001458 0.000004922 20 1 0.000006446 -0.000001389 0.000010488 21 1 0.000002233 0.000009300 -0.000008375 22 1 -0.000012693 0.000005281 0.000005129 23 6 0.000003806 -0.000006264 -0.000016224 24 1 -0.000012539 -0.000000349 -0.000011127 25 1 -0.000007207 0.000012893 -0.000003156 26 1 -0.000003436 0.000012294 -0.000015443 27 1 -0.000015745 0.000003489 0.000000460 28 8 -0.000024707 0.000010854 -0.000008277 29 1 0.000027435 -0.000030644 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030644 RMS 0.000010558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019472 RMS 0.000004890 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 2 3 4 5 6 7 8 9 10 11 DE= 2.02D-07 DEPred=-1.61D-07 R=-1.25D+00 Trust test=-1.25D+00 RLast= 5.83D-03 DXMaxT set to 1.78D-01 ITU= -1 -1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00057 0.00245 0.00272 0.00440 0.00713 Eigenvalues --- 0.00973 0.02237 0.02589 0.02881 0.03440 Eigenvalues --- 0.03571 0.03863 0.04437 0.04686 0.04844 Eigenvalues --- 0.05036 0.05063 0.05163 0.05257 0.05274 Eigenvalues --- 0.05382 0.05493 0.05562 0.05642 0.05734 Eigenvalues --- 0.05957 0.05988 0.06393 0.06697 0.06789 Eigenvalues --- 0.06869 0.07172 0.07727 0.07988 0.08959 Eigenvalues --- 0.09507 0.10634 0.11059 0.13407 0.14352 Eigenvalues --- 0.15626 0.15889 0.15995 0.16001 0.16006 Eigenvalues --- 0.16026 0.16070 0.16116 0.16533 0.16657 Eigenvalues --- 0.17865 0.23491 0.23722 0.25587 0.25819 Eigenvalues --- 0.27047 0.27993 0.28145 0.28642 0.29372 Eigenvalues --- 0.29746 0.30781 0.31971 0.32046 0.32058 Eigenvalues --- 0.32115 0.32159 0.32196 0.32204 0.32236 Eigenvalues --- 0.32250 0.32271 0.32280 0.32362 0.32426 Eigenvalues --- 0.32857 0.33224 0.33448 0.35626 0.44643 Eigenvalues --- 0.59487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.50447706D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23288 -0.18486 -0.05605 0.00891 -0.00088 Iteration 1 RMS(Cart)= 0.00039246 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90742 -0.00001 0.00004 -0.00002 0.00002 2.90744 R2 2.93269 0.00001 -0.00001 0.00003 0.00002 2.93271 R3 2.06696 0.00002 -0.00001 0.00004 0.00003 2.06699 R4 2.68085 -0.00001 0.00002 -0.00002 0.00001 2.68085 R5 2.91532 -0.00001 0.00001 0.00001 0.00002 2.91534 R6 2.94363 0.00001 0.00001 0.00005 0.00006 2.94369 R7 2.85758 0.00001 -0.00001 0.00002 0.00001 2.85759 R8 2.93169 0.00001 -0.00002 0.00004 0.00001 2.93171 R9 2.05391 0.00001 -0.00001 0.00003 0.00002 2.05393 R10 2.05915 0.00000 0.00001 0.00001 0.00002 2.05916 R11 2.90443 -0.00001 0.00005 -0.00002 0.00003 2.90446 R12 2.05844 0.00001 0.00001 0.00002 0.00003 2.05848 R13 2.05814 0.00001 -0.00001 0.00001 0.00000 2.05814 R14 2.90656 -0.00001 -0.00004 -0.00005 -0.00009 2.90647 R15 2.92711 0.00000 0.00002 0.00003 0.00004 2.92715 R16 2.05961 0.00002 -0.00001 0.00005 0.00004 2.05965 R17 2.06030 0.00001 0.00000 0.00003 0.00003 2.06034 R18 2.05863 0.00001 0.00000 0.00001 0.00000 2.05863 R19 2.89060 -0.00001 0.00001 -0.00001 0.00000 2.89061 R20 2.88608 0.00000 0.00002 0.00001 0.00004 2.88612 R21 2.06316 0.00001 0.00000 0.00002 0.00002 2.06319 R22 2.06305 0.00001 -0.00001 0.00003 0.00002 2.06307 R23 2.05535 0.00000 0.00000 0.00001 0.00001 2.05536 R24 2.06361 0.00001 0.00001 0.00002 0.00003 2.06364 R25 2.05450 0.00000 -0.00001 0.00000 0.00000 2.05450 R26 2.06301 0.00001 -0.00001 0.00002 0.00002 2.06303 R27 2.06382 0.00001 0.00000 0.00002 0.00002 2.06383 R28 2.06260 0.00001 0.00000 0.00002 0.00002 2.06262 R29 2.06142 0.00001 0.00000 0.00003 0.00003 2.06145 R30 1.81275 -0.00001 0.00001 0.00000 0.00000 1.81276 A1 1.80663 0.00000 0.00003 0.00002 0.00005 1.80668 A2 1.90445 0.00000 0.00004 -0.00003 0.00001 1.90446 A3 1.91905 0.00000 -0.00003 -0.00006 -0.00009 1.91896 A4 1.93671 0.00000 0.00001 0.00007 0.00008 1.93679 A5 1.99890 0.00000 0.00001 -0.00003 -0.00002 1.99888 A6 1.89530 0.00000 -0.00005 0.00001 -0.00003 1.89527 A7 1.86013 0.00000 0.00003 -0.00005 -0.00001 1.86012 A8 1.76525 0.00000 -0.00002 -0.00002 -0.00004 1.76521 A9 1.98104 0.00000 0.00005 0.00002 0.00008 1.98111 A10 1.78208 0.00000 -0.00003 -0.00001 -0.00004 1.78204 A11 1.99396 0.00000 0.00000 -0.00001 0.00000 1.99395 A12 2.05389 0.00000 -0.00005 0.00005 0.00001 2.05390 A13 1.81526 0.00000 0.00000 0.00001 0.00000 1.81526 A14 1.93141 0.00000 0.00000 -0.00004 -0.00004 1.93136 A15 1.92411 0.00000 -0.00003 -0.00005 -0.00008 1.92403 A16 1.96825 0.00000 -0.00001 0.00000 -0.00001 1.96823 A17 1.94993 0.00000 -0.00001 0.00001 -0.00001 1.94992 A18 1.87545 0.00000 0.00005 0.00007 0.00013 1.87558 A19 1.79221 0.00000 0.00002 0.00002 0.00004 1.79224 A20 1.96216 0.00000 -0.00002 0.00000 -0.00002 1.96214 A21 1.94802 0.00000 0.00001 0.00006 0.00007 1.94808 A22 1.94487 0.00000 -0.00006 -0.00004 -0.00010 1.94477 A23 1.94502 0.00000 0.00001 -0.00001 0.00000 1.94502 A24 1.87286 0.00000 0.00003 -0.00002 0.00001 1.87287 A25 1.86449 0.00000 0.00001 -0.00012 -0.00010 1.86438 A26 1.78897 0.00000 0.00000 0.00003 0.00003 1.78900 A27 1.99573 0.00000 0.00000 0.00002 0.00002 1.99575 A28 1.78734 0.00000 -0.00001 0.00002 0.00001 1.78735 A29 1.99518 0.00000 0.00003 0.00003 0.00006 1.99524 A30 2.00817 0.00000 -0.00003 0.00001 -0.00002 2.00814 A31 1.80082 0.00000 -0.00001 0.00001 0.00000 1.80082 A32 1.91994 0.00000 0.00001 -0.00002 -0.00001 1.91993 A33 1.95108 0.00000 -0.00008 0.00003 -0.00005 1.95103 A34 1.95029 0.00000 0.00005 -0.00004 0.00001 1.95031 A35 1.95942 0.00000 -0.00002 0.00000 -0.00002 1.95940 A36 1.88253 0.00000 0.00004 0.00002 0.00006 1.88259 A37 1.63195 0.00000 0.00000 0.00002 0.00003 1.63198 A38 2.00538 0.00000 -0.00007 -0.00003 -0.00010 2.00528 A39 1.98240 0.00000 0.00008 -0.00001 0.00007 1.98247 A40 1.98546 0.00000 0.00008 0.00006 0.00015 1.98560 A41 1.98918 0.00000 -0.00014 0.00003 -0.00011 1.98906 A42 1.86735 0.00000 0.00003 -0.00006 -0.00003 1.86732 A43 1.91369 0.00000 0.00006 0.00000 0.00006 1.91375 A44 1.92737 0.00000 -0.00009 -0.00002 -0.00011 1.92726 A45 1.99081 0.00000 -0.00003 0.00002 -0.00002 1.99080 A46 1.87185 0.00000 0.00001 -0.00003 -0.00002 1.87183 A47 1.87505 0.00000 0.00004 0.00000 0.00004 1.87509 A48 1.88065 0.00000 0.00002 0.00003 0.00005 1.88070 A49 1.91827 0.00000 -0.00009 -0.00005 -0.00014 1.91813 A50 1.98114 0.00001 -0.00002 0.00003 0.00001 1.98115 A51 1.92493 -0.00001 0.00008 -0.00001 0.00007 1.92500 A52 1.88163 0.00000 0.00002 0.00001 0.00003 1.88167 A53 1.87440 0.00000 -0.00001 -0.00001 -0.00002 1.87438 A54 1.87981 0.00000 0.00002 0.00004 0.00006 1.87987 A55 1.94357 0.00000 0.00000 0.00002 0.00001 1.94358 A56 1.93913 0.00001 -0.00006 0.00001 -0.00005 1.93908 A57 1.92124 0.00000 0.00003 0.00003 0.00005 1.92130 A58 1.88932 0.00000 0.00003 0.00000 0.00002 1.88934 A59 1.88284 0.00000 -0.00001 -0.00003 -0.00004 1.88279 A60 1.88579 -0.00001 0.00002 -0.00002 0.00000 1.88579 A61 1.89668 0.00000 -0.00005 -0.00004 -0.00008 1.89660 D1 1.20689 0.00000 0.00007 -0.00005 0.00002 1.20691 D2 -0.64941 0.00000 0.00010 -0.00001 0.00009 -0.64933 D3 -2.86613 0.00000 0.00014 -0.00007 0.00006 -2.86607 D4 -3.01308 0.00000 0.00011 0.00004 0.00015 -3.01293 D5 1.41381 0.00001 0.00014 0.00007 0.00021 1.41402 D6 -0.80291 0.00000 0.00018 0.00001 0.00019 -0.80273 D7 -0.93611 0.00000 0.00006 0.00000 0.00006 -0.93604 D8 -2.79241 0.00000 0.00009 0.00004 0.00013 -2.79228 D9 1.27406 0.00000 0.00013 -0.00002 0.00010 1.27416 D10 0.04010 0.00000 -0.00012 0.00005 -0.00007 0.04003 D11 -2.04297 0.00000 -0.00018 0.00010 -0.00008 -2.04305 D12 2.14924 0.00000 -0.00019 0.00007 -0.00012 2.14912 D13 -2.00058 0.00000 -0.00018 0.00004 -0.00014 -2.00073 D14 2.19954 0.00000 -0.00024 0.00009 -0.00016 2.19939 D15 0.10856 0.00000 -0.00026 0.00006 -0.00020 0.10836 D16 2.12924 0.00000 -0.00013 -0.00002 -0.00015 2.12909 D17 0.04618 0.00000 -0.00019 0.00003 -0.00016 0.04602 D18 -2.04480 0.00000 -0.00020 0.00000 -0.00020 -2.04501 D19 -2.99826 -0.00002 -0.00045 -0.00191 -0.00236 -3.00061 D20 1.25975 -0.00001 -0.00047 -0.00188 -0.00235 1.25740 D21 -0.91569 -0.00002 -0.00045 -0.00197 -0.00241 -0.91810 D22 -1.26328 0.00000 0.00017 0.00007 0.00023 -1.26305 D23 0.85486 0.00000 0.00015 0.00005 0.00020 0.85506 D24 2.92717 0.00000 0.00020 0.00008 0.00028 2.92745 D25 0.58095 0.00000 0.00015 0.00003 0.00017 0.58113 D26 2.69909 0.00000 0.00013 0.00000 0.00014 2.69923 D27 -1.51178 0.00000 0.00018 0.00004 0.00022 -1.51156 D28 2.81750 0.00001 0.00007 0.00008 0.00015 2.81764 D29 -1.34755 0.00000 0.00005 0.00006 0.00011 -1.34744 D30 0.72476 0.00000 0.00010 0.00009 0.00019 0.72495 D31 0.97804 0.00000 -0.00005 -0.00003 -0.00008 0.97796 D32 -1.08593 0.00000 -0.00012 -0.00011 -0.00023 -1.08616 D33 3.03911 0.00000 -0.00018 0.00001 -0.00017 3.03894 D34 -0.93930 0.00000 -0.00007 0.00003 -0.00004 -0.93934 D35 -3.00326 0.00000 -0.00015 -0.00005 -0.00019 -3.00346 D36 1.12177 0.00001 -0.00020 0.00007 -0.00013 1.12164 D37 -3.13715 0.00000 -0.00002 0.00001 -0.00001 -3.13716 D38 1.08206 0.00000 -0.00009 -0.00007 -0.00016 1.08191 D39 -1.07609 0.00000 -0.00015 0.00005 -0.00010 -1.07618 D40 1.04373 0.00000 -0.00043 0.00010 -0.00033 1.04340 D41 -3.13189 0.00000 -0.00044 0.00011 -0.00033 -3.13221 D42 -1.04366 0.00000 -0.00043 0.00011 -0.00032 -1.04398 D43 -3.10167 0.00000 -0.00034 0.00005 -0.00029 -3.10196 D44 -0.99410 0.00000 -0.00035 0.00006 -0.00029 -0.99438 D45 1.09413 0.00000 -0.00034 0.00006 -0.00028 1.09385 D46 -1.01192 0.00000 -0.00042 0.00007 -0.00035 -1.01227 D47 1.09565 0.00000 -0.00043 0.00008 -0.00034 1.09531 D48 -3.09931 0.00000 -0.00042 0.00009 -0.00034 -3.09964 D49 0.03430 0.00000 -0.00017 -0.00007 -0.00024 0.03406 D50 2.12647 0.00000 -0.00024 -0.00010 -0.00034 2.12613 D51 -2.05113 0.00000 -0.00020 -0.00009 -0.00030 -2.05143 D52 -2.05907 0.00000 -0.00016 -0.00002 -0.00018 -2.05926 D53 0.03310 0.00000 -0.00023 -0.00006 -0.00028 0.03281 D54 2.13868 0.00000 -0.00019 -0.00005 -0.00024 2.13844 D55 2.10946 0.00000 -0.00021 -0.00012 -0.00033 2.10913 D56 -2.08155 0.00000 -0.00028 -0.00016 -0.00043 -2.08199 D57 0.02403 0.00000 -0.00025 -0.00014 -0.00039 0.02364 D58 1.22813 0.00000 0.00013 0.00008 0.00021 1.22834 D59 -0.64418 0.00000 0.00014 0.00008 0.00022 -0.64396 D60 -2.82943 0.00000 0.00018 0.00005 0.00022 -2.82921 D61 -0.87600 0.00000 0.00017 0.00009 0.00025 -0.87574 D62 -2.74831 0.00000 0.00018 0.00009 0.00027 -2.74804 D63 1.34963 0.00000 0.00021 0.00005 0.00027 1.34990 D64 -2.96754 0.00000 0.00016 0.00015 0.00031 -2.96723 D65 1.44333 0.00000 0.00017 0.00015 0.00032 1.44365 D66 -0.74191 0.00000 0.00021 0.00012 0.00032 -0.74159 D67 -1.28448 0.00000 0.00010 -0.00006 0.00004 -1.28444 D68 0.77748 0.00000 0.00013 -0.00010 0.00004 0.77752 D69 2.89526 0.00000 0.00022 -0.00010 0.00012 2.89537 D70 0.58899 0.00000 0.00011 -0.00006 0.00004 0.58903 D71 2.65095 0.00000 0.00014 -0.00010 0.00004 2.65099 D72 -1.51446 0.00000 0.00022 -0.00010 0.00012 -1.51435 D73 2.77276 0.00000 0.00007 -0.00002 0.00005 2.77281 D74 -1.44846 0.00000 0.00010 -0.00005 0.00005 -1.44841 D75 0.66931 0.00000 0.00019 -0.00006 0.00013 0.66944 D76 0.97162 0.00000 -0.00005 -0.00006 -0.00011 0.97151 D77 3.05201 0.00000 -0.00010 -0.00006 -0.00016 3.05185 D78 -1.08382 0.00000 -0.00010 -0.00008 -0.00018 -1.08399 D79 -0.95929 0.00000 -0.00006 0.00005 -0.00001 -0.95930 D80 1.12111 0.00000 -0.00011 0.00005 -0.00007 1.12104 D81 -3.01472 0.00000 -0.00011 0.00003 -0.00008 -3.01480 D82 -3.13450 0.00000 -0.00007 -0.00002 -0.00008 -3.13458 D83 -1.05410 0.00000 -0.00012 -0.00002 -0.00014 -1.05424 D84 1.09325 0.00000 -0.00012 -0.00003 -0.00015 1.09310 D85 3.08327 0.00000 -0.00008 -0.00010 -0.00019 3.08308 D86 -1.14100 0.00000 -0.00009 -0.00015 -0.00024 -1.14124 D87 0.97983 0.00000 -0.00015 -0.00012 -0.00027 0.97956 D88 1.23082 0.00000 -0.00010 -0.00016 -0.00025 1.23057 D89 -2.99344 0.00000 -0.00010 -0.00020 -0.00030 -2.99375 D90 -0.87262 0.00000 -0.00016 -0.00017 -0.00034 -0.87296 D91 -0.98181 0.00000 0.00000 -0.00018 -0.00019 -0.98200 D92 1.07711 -0.00001 -0.00001 -0.00023 -0.00024 1.07687 D93 -3.08525 0.00000 -0.00007 -0.00020 -0.00027 -3.08552 D94 -2.94741 0.00000 -0.00017 -0.00032 -0.00049 -2.94790 D95 -0.83875 0.00000 -0.00022 -0.00033 -0.00055 -0.83929 D96 1.27240 0.00000 -0.00015 -0.00027 -0.00041 1.27198 D97 -1.10626 0.00000 -0.00020 -0.00028 -0.00047 -1.10673 D98 1.00241 0.00000 -0.00025 -0.00029 -0.00053 1.00188 D99 3.11355 0.00000 -0.00017 -0.00023 -0.00040 3.11315 D100 1.10417 0.00000 -0.00016 -0.00023 -0.00039 1.10378 D101 -3.07035 0.00000 -0.00021 -0.00024 -0.00045 -3.07080 D102 -0.95921 0.00000 -0.00013 -0.00018 -0.00031 -0.95952 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003154 0.001800 NO RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-7.327354D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018448 -0.007330 0.024418 2 6 0 -0.011847 0.002259 1.562925 3 6 0 1.468437 -0.019507 1.996864 4 6 0 1.933185 -1.464004 1.673974 5 6 0 0.678263 -2.089659 1.044679 6 6 0 0.493627 -1.428412 -0.331627 7 1 0 1.435552 -1.359817 -0.876409 8 1 0 -0.215747 -1.968787 -0.957355 9 6 0 -0.465128 -1.455048 1.874901 10 6 0 -1.864523 -1.815423 1.373274 11 1 0 -2.070447 -2.866802 1.583520 12 1 0 -2.620237 -1.226577 1.896752 13 1 0 -2.005925 -1.662804 0.305710 14 6 0 -0.420164 -1.804128 3.361060 15 1 0 -0.555653 -2.879465 3.494575 16 1 0 0.512504 -1.523911 3.844379 17 1 0 -1.232603 -1.304404 3.892142 18 1 0 0.682484 -3.179339 1.022168 19 1 0 2.776535 -1.484866 0.984847 20 1 0 2.236284 -1.998427 2.573255 21 1 0 2.036694 0.735256 1.459512 22 1 0 1.552850 0.203099 3.060201 23 6 0 -0.818167 1.132282 2.162562 24 1 0 -1.865261 1.079763 1.856628 25 1 0 -0.778991 1.107415 3.253066 26 1 0 -0.420474 2.092758 1.831905 27 1 0 -1.042576 0.140009 -0.330344 28 8 0 0.787884 1.050158 -0.469653 29 1 0 0.671110 1.107037 -1.420089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538551 0.000000 3 C 2.470125 1.542730 0.000000 4 C 2.941395 2.438321 1.551392 0.000000 5 C 2.421246 2.262952 2.411754 1.536973 0.000000 6 C 1.551922 2.427272 2.890871 2.469014 1.538037 7 H 2.180557 3.146516 3.170679 2.600566 2.190145 8 H 2.202299 3.205996 3.919640 3.434619 2.195907 9 C 2.391589 1.557735 2.411291 2.406731 1.548981 10 C 2.914894 2.602373 3.837030 3.825768 2.578554 11 H 3.849426 3.531257 4.560882 4.243241 2.906838 12 H 3.429505 2.902616 4.264305 4.565047 3.514405 13 H 2.601881 2.886065 4.199002 4.174716 2.816584 14 C 3.810911 2.581288 2.934743 2.915510 2.579475 15 H 4.536490 3.511600 3.810438 3.392997 2.854528 16 H 4.144156 2.794490 2.567168 2.594722 2.861095 17 H 4.256273 2.936472 3.540996 3.868844 3.517965 18 H 3.398302 3.301073 3.398866 2.220693 1.089921 19 H 3.304159 3.212598 2.209655 1.089298 2.184514 20 H 3.942696 3.174524 2.199532 1.089121 2.184559 21 H 2.614295 2.178187 1.086890 2.212115 3.161893 22 H 3.424797 2.174959 1.089663 2.201253 3.175527 23 C 2.551455 1.512173 2.565665 3.814362 3.724227 24 H 2.819483 2.163890 3.513062 4.575183 4.144153 25 H 3.499322 2.160198 2.810504 4.057293 4.149921 26 H 2.799822 2.146977 2.838461 4.267928 4.395402 27 H 1.093803 2.160057 3.427321 3.930051 3.134229 28 O 1.418647 2.422609 2.773273 3.496836 3.487645 29 H 1.950360 3.253511 3.685159 4.216196 4.036582 6 7 8 9 10 6 C 0.000000 7 H 1.090283 0.000000 8 H 1.089382 1.761870 0.000000 9 C 2.405969 3.345349 2.889255 0.000000 10 C 2.935530 4.019844 2.858988 1.529642 0.000000 11 H 3.508736 4.540296 3.271451 2.157546 1.091791 12 H 3.834392 4.915038 3.805046 2.167296 1.091729 13 H 2.590154 3.651434 2.212170 2.208977 1.087649 14 C 3.822580 4.647283 4.326385 1.527268 2.457151 15 H 4.224496 5.037830 4.556814 2.158820 2.710211 16 H 4.177141 4.812981 4.876978 2.199853 3.441162 17 H 4.564589 5.464540 4.999302 2.163556 2.646726 18 H 2.221300 2.735391 2.488126 2.239944 2.910462 19 H 2.635899 2.297422 3.600011 3.361765 4.669000 20 H 3.435129 3.598496 4.298668 2.842637 4.276688 21 H 3.204793 3.194876 4.269261 3.350984 4.661855 22 H 3.910023 4.237141 4.897528 2.868209 4.312608 23 C 3.807746 4.530469 4.439980 2.627101 3.225957 24 H 4.079675 4.931167 4.464645 2.895854 2.935257 25 H 4.571652 5.295659 5.244799 2.926443 3.640739 26 H 4.232622 4.764460 4.931332 3.548348 4.191598 27 H 2.195419 2.947675 2.350278 2.782221 2.720592 28 O 2.499789 2.528419 3.218565 3.652811 4.317777 29 H 2.764914 2.639191 3.234398 4.325769 4.772115 11 12 13 14 15 11 H 0.000000 12 H 1.758045 0.000000 13 H 1.756864 1.760423 0.000000 14 C 2.648086 2.705196 3.445254 0.000000 15 H 2.438625 3.089917 3.708424 1.092032 0.000000 16 H 3.685984 3.700774 4.345567 1.087194 1.760923 17 H 2.910808 2.431700 3.686322 1.091709 1.759869 18 H 2.826911 3.935244 3.168712 2.928730 2.781314 19 H 5.075568 5.479364 4.833716 3.995898 4.398535 20 H 4.503508 4.963789 4.821902 2.777608 3.069197 21 H 5.464322 5.072177 4.839909 4.012544 4.891621 22 H 4.973245 4.562044 4.871724 2.830594 3.759876 23 C 4.230386 2.980323 3.559659 3.196452 4.235244 24 H 3.961321 2.427097 3.153856 3.559276 4.480338 25 H 4.499961 3.267613 4.226866 2.935558 4.000427 26 H 5.232719 3.982605 4.352835 4.186172 5.244592 27 H 3.709488 3.052298 2.140733 4.218237 4.897379 28 O 5.265753 4.732725 3.970733 4.927544 5.741266 29 H 5.685877 5.223041 4.221009 5.703082 6.446012 16 17 18 19 20 16 H 0.000000 17 H 1.759507 0.000000 18 H 3.276311 3.926791 0.000000 19 H 3.647503 4.955614 2.694008 0.000000 20 H 2.193704 3.775487 2.492934 1.754610 0.000000 21 H 3.621406 4.556995 4.165239 2.387806 2.958595 22 H 2.163289 3.274666 4.043761 2.941722 2.356038 23 C 3.413877 3.016727 4.705585 4.599822 4.393140 24 H 4.047720 3.198097 5.032622 5.374346 5.177980 25 H 2.990232 2.535952 5.048671 4.950404 4.381812 26 H 4.242734 4.055224 5.446761 4.872143 4.934142 27 H 4.755546 4.466746 3.977838 4.353798 4.873881 28 O 5.031157 5.352718 4.486122 3.535060 4.544340 29 H 5.887416 6.136691 4.933332 4.115154 5.295325 21 22 23 24 25 21 H 0.000000 22 H 1.754851 0.000000 23 C 2.966841 2.700159 0.000000 24 H 3.937212 3.728351 1.092134 0.000000 25 H 3.359080 2.508478 1.091492 1.769403 0.000000 26 H 2.831813 2.995585 1.090875 1.764703 1.766107 27 H 3.611068 4.270364 2.692498 2.518490 3.721046 28 O 2.319562 3.709791 3.084591 3.528688 4.039433 29 H 3.208605 4.654843 3.879945 4.143767 4.892972 26 27 28 29 26 H 0.000000 27 H 2.979188 0.000000 28 O 2.800771 2.048991 0.000000 29 H 3.569128 2.249314 0.959271 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 -1.266258 0.267270 0.683245 2 6 0 -0.189780 0.652535 -0.346271 3 6 0 -0.419857 -0.244348 -1.580241 4 6 0 0.053085 -1.647690 -1.117884 5 6 0 0.453103 -1.403795 0.345942 6 6 0 -0.848402 -1.159557 1.128241 7 1 0 -1.623408 -1.876818 0.856912 8 1 0 -0.699807 -1.219739 2.205762 9 6 0 1.079102 0.011992 0.291052 10 6 0 1.462403 0.570154 1.662672 11 1 0 2.322460 0.023381 2.054269 12 1 0 1.755966 1.618336 1.578952 13 1 0 0.669939 0.505905 2.404866 14 6 0 2.321211 0.107234 -0.592488 15 1 0 3.115516 -0.522518 -0.186255 16 1 0 2.146601 -0.199627 -1.620757 17 1 0 2.695042 1.132777 -0.610919 18 1 0 1.094238 -2.175839 0.771174 19 1 0 -0.733055 -2.397667 -1.195923 20 1 0 0.897664 -2.000991 -1.707839 21 1 0 -1.465697 -0.229094 -1.875736 22 1 0 0.163994 0.119896 -2.425114 23 6 0 -0.150819 2.132749 -0.653059 24 1 0 0.053693 2.719827 0.244867 25 1 0 0.618535 2.360575 -1.393021 26 1 0 -1.111977 2.457640 -1.053844 27 1 0 -1.225481 0.966896 1.523045 28 8 0 -2.552866 0.346273 0.090830 29 1 0 -3.214024 0.227622 0.775661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4949741 1.1280315 1.0579305 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.5806905420 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 582 RedAO= T EigKep= 7.62D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567381/Gau-32592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000029 0.000099 Ang= -0.01 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(RM062X) = -467.083534390 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0062 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000023587 0.000016014 0.000011532 2 6 0.000011075 -0.000025056 0.000002557 3 6 -0.000016528 0.000007753 -0.000001481 4 6 -0.000016099 -0.000003516 -0.000006075 5 6 -0.000005251 0.000018833 0.000023122 6 6 -0.000011235 0.000003781 -0.000005402 7 1 0.000003858 -0.000014769 0.000006814 8 1 0.000009484 -0.000017351 -0.000002210 9 6 0.000012203 -0.000009917 0.000002022 10 6 0.000022522 -0.000000614 0.000008780 11 1 0.000005341 -0.000004172 -0.000000282 12 1 -0.000006705 -0.000004173 -0.000008474 13 1 -0.000001633 -0.000006125 -0.000003516 14 6 -0.000010056 0.000013232 -0.000013423 15 1 -0.000000079 0.000009897 0.000015211 16 1 -0.000003149 0.000003941 0.000008435 17 1 -0.000008014 0.000014573 -0.000005357 18 1 0.000007426 -0.000005577 0.000008150 19 1 0.000004585 -0.000001058 0.000015983 20 1 0.000007895 0.000004858 0.000013560 21 1 0.000002504 0.000004365 0.000005590 22 1 -0.000005487 0.000008036 -0.000003429 23 6 0.000002032 -0.000001984 -0.000018516 24 1 -0.000006403 -0.000003234 -0.000006964 25 1 -0.000008880 0.000015491 -0.000011367 26 1 -0.000003944 0.000000123 -0.000013362 27 1 -0.000008183 -0.000005230 -0.000001226 28 8 -0.000026533 0.000003762 -0.000016462 29 1 0.000025666 -0.000021885 -0.000004208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026533 RMS 0.000011018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016105 RMS 0.000004699 Search for a local minimum. Step number 12 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 2 3 4 5 6 7 8 9 10 11 12 DE= -1.86D-08 DEPred=-7.33D-08 R= 2.54D-01 Trust test= 2.54D-01 RLast= 4.80D-03 DXMaxT set to 1.78D-01 ITU= 0 -1 -1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00055 0.00187 0.00249 0.00395 0.00442 Eigenvalues --- 0.00973 0.02285 0.02588 0.02885 0.03463 Eigenvalues --- 0.03571 0.03848 0.04511 0.04713 0.04925 Eigenvalues --- 0.05037 0.05159 0.05213 0.05263 0.05284 Eigenvalues --- 0.05391 0.05492 0.05593 0.05643 0.05798 Eigenvalues --- 0.05921 0.05999 0.06431 0.06764 0.06771 Eigenvalues --- 0.06902 0.07242 0.07748 0.08052 0.09134 Eigenvalues --- 0.09736 0.10612 0.11517 0.13649 0.14433 Eigenvalues --- 0.15645 0.15971 0.15988 0.16000 0.16007 Eigenvalues --- 0.16035 0.16043 0.16109 0.16634 0.17769 Eigenvalues --- 0.18650 0.23534 0.24318 0.25581 0.25840 Eigenvalues --- 0.27216 0.28072 0.28217 0.29016 0.29557 Eigenvalues --- 0.29989 0.30658 0.31980 0.32060 0.32108 Eigenvalues --- 0.32123 0.32161 0.32186 0.32205 0.32237 Eigenvalues --- 0.32256 0.32270 0.32292 0.32360 0.32412 Eigenvalues --- 0.32831 0.33206 0.33578 0.37785 0.44862 Eigenvalues --- 0.59432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.41186515D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.99014 -0.69572 -0.39167 0.04421 0.05304 Iteration 1 RMS(Cart)= 0.00069957 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90744 0.00000 0.00002 0.00002 0.00004 2.90748 R2 2.93271 0.00000 0.00003 -0.00002 0.00002 2.93273 R3 2.06699 0.00001 0.00005 0.00000 0.00006 2.06704 R4 2.68085 0.00000 -0.00002 0.00002 0.00000 2.68085 R5 2.91534 -0.00001 0.00004 -0.00004 0.00000 2.91534 R6 2.94369 0.00000 0.00005 0.00002 0.00007 2.94376 R7 2.85759 0.00000 0.00001 0.00000 0.00000 2.85760 R8 2.93171 0.00000 0.00002 -0.00002 0.00000 2.93171 R9 2.05393 0.00000 0.00002 -0.00001 0.00001 2.05393 R10 2.05916 0.00000 0.00002 0.00000 0.00002 2.05918 R11 2.90446 -0.00001 0.00003 0.00001 0.00004 2.90450 R12 2.05848 0.00000 0.00004 -0.00001 0.00003 2.05851 R13 2.05814 0.00001 0.00002 0.00001 0.00002 2.05816 R14 2.90647 0.00001 -0.00012 0.00006 -0.00006 2.90641 R15 2.92715 -0.00002 0.00000 -0.00004 -0.00004 2.92711 R16 2.05965 0.00000 0.00006 -0.00001 0.00005 2.05970 R17 2.06034 0.00000 0.00004 0.00000 0.00003 2.06037 R18 2.05863 0.00001 0.00001 0.00001 0.00003 2.05866 R19 2.89061 -0.00001 -0.00003 0.00000 -0.00003 2.89058 R20 2.88612 -0.00001 0.00003 -0.00001 0.00002 2.88614 R21 2.06319 0.00000 0.00004 -0.00001 0.00003 2.06321 R22 2.06307 0.00000 0.00002 0.00001 0.00003 2.06310 R23 2.05536 0.00000 0.00003 -0.00001 0.00002 2.05538 R24 2.06364 0.00000 0.00004 -0.00001 0.00003 2.06367 R25 2.05450 0.00000 0.00000 0.00001 0.00001 2.05451 R26 2.06303 0.00000 0.00003 -0.00001 0.00002 2.06305 R27 2.06383 0.00000 0.00004 -0.00001 0.00003 2.06386 R28 2.06262 0.00000 0.00003 -0.00001 0.00003 2.06265 R29 2.06145 0.00000 0.00005 -0.00001 0.00004 2.06149 R30 1.81276 -0.00001 -0.00001 0.00002 0.00001 1.81277 A1 1.80668 0.00000 0.00007 -0.00003 0.00004 1.80672 A2 1.90446 0.00000 0.00001 -0.00004 -0.00003 1.90443 A3 1.91896 0.00001 -0.00010 0.00011 0.00001 1.91897 A4 1.93679 0.00000 0.00013 -0.00009 0.00004 1.93683 A5 1.99888 0.00000 -0.00004 0.00006 0.00002 1.99890 A6 1.89527 0.00000 -0.00007 -0.00001 -0.00007 1.89520 A7 1.86012 0.00001 0.00004 0.00008 0.00012 1.86023 A8 1.76521 0.00000 -0.00008 0.00003 -0.00006 1.76515 A9 1.98111 -0.00001 0.00006 -0.00004 0.00002 1.98113 A10 1.78204 0.00000 -0.00007 -0.00002 -0.00009 1.78195 A11 1.99395 0.00000 0.00001 -0.00002 -0.00001 1.99394 A12 2.05390 0.00000 0.00003 -0.00001 0.00002 2.05392 A13 1.81526 0.00000 0.00000 -0.00002 -0.00002 1.81524 A14 1.93136 0.00000 -0.00004 0.00005 0.00002 1.93138 A15 1.92403 0.00000 -0.00009 -0.00002 -0.00011 1.92392 A16 1.96823 0.00000 -0.00001 0.00002 0.00001 1.96824 A17 1.94992 0.00000 -0.00004 -0.00001 -0.00005 1.94987 A18 1.87558 0.00000 0.00016 -0.00002 0.00014 1.87572 A19 1.79224 0.00000 0.00005 0.00001 0.00006 1.79230 A20 1.96214 0.00000 0.00000 -0.00001 0.00000 1.96214 A21 1.94808 0.00000 0.00006 -0.00002 0.00004 1.94812 A22 1.94477 0.00000 -0.00009 0.00000 -0.00009 1.94468 A23 1.94502 0.00000 -0.00001 0.00005 0.00004 1.94506 A24 1.87287 0.00000 -0.00001 -0.00003 -0.00004 1.87284 A25 1.86438 0.00001 -0.00006 0.00009 0.00003 1.86442 A26 1.78900 0.00000 0.00004 -0.00001 0.00002 1.78902 A27 1.99575 0.00000 0.00002 -0.00001 0.00000 1.99575 A28 1.78735 0.00000 -0.00002 -0.00005 -0.00007 1.78728 A29 1.99524 0.00000 0.00006 -0.00003 0.00004 1.99528 A30 2.00814 0.00000 -0.00005 0.00002 -0.00003 2.00811 A31 1.80082 0.00000 -0.00001 0.00002 0.00000 1.80082 A32 1.91993 0.00000 -0.00002 0.00005 0.00003 1.91997 A33 1.95103 0.00001 -0.00004 -0.00002 -0.00006 1.95097 A34 1.95031 0.00000 -0.00001 -0.00003 -0.00004 1.95027 A35 1.95940 0.00000 -0.00002 0.00003 0.00000 1.95941 A36 1.88259 0.00000 0.00009 -0.00004 0.00005 1.88264 A37 1.63198 0.00000 0.00006 -0.00002 0.00004 1.63202 A38 2.00528 0.00000 -0.00011 0.00001 -0.00010 2.00518 A39 1.98247 -0.00001 0.00005 0.00000 0.00004 1.98252 A40 1.98560 -0.00001 0.00010 -0.00003 0.00006 1.98567 A41 1.98906 0.00001 -0.00012 0.00004 -0.00008 1.98899 A42 1.86732 0.00000 0.00002 0.00000 0.00002 1.86734 A43 1.91375 0.00000 0.00006 -0.00001 0.00005 1.91381 A44 1.92726 0.00001 -0.00013 0.00004 -0.00009 1.92717 A45 1.99080 0.00000 -0.00003 0.00001 -0.00002 1.99078 A46 1.87183 0.00000 -0.00001 0.00001 -0.00001 1.87183 A47 1.87509 0.00000 0.00005 -0.00002 0.00003 1.87512 A48 1.88070 -0.00001 0.00007 -0.00003 0.00004 1.88073 A49 1.91813 0.00001 -0.00016 0.00006 -0.00009 1.91803 A50 1.98115 0.00001 0.00000 0.00002 0.00002 1.98118 A51 1.92500 -0.00001 0.00004 -0.00004 0.00001 1.92500 A52 1.88167 -0.00001 0.00003 -0.00003 0.00000 1.88167 A53 1.87438 0.00000 -0.00002 -0.00001 -0.00002 1.87435 A54 1.87987 0.00000 0.00010 -0.00001 0.00009 1.87995 A55 1.94358 0.00000 0.00002 0.00000 0.00002 1.94360 A56 1.93908 0.00001 -0.00003 0.00002 -0.00001 1.93908 A57 1.92130 0.00000 0.00005 -0.00001 0.00004 1.92134 A58 1.88934 -0.00001 0.00001 -0.00001 0.00001 1.88935 A59 1.88279 0.00000 -0.00005 0.00000 -0.00004 1.88275 A60 1.88579 0.00000 -0.00001 -0.00001 -0.00002 1.88577 A61 1.89660 0.00001 -0.00013 0.00006 -0.00007 1.89653 D1 1.20691 0.00000 0.00002 0.00011 0.00013 1.20704 D2 -0.64933 0.00000 0.00011 0.00009 0.00021 -0.64912 D3 -2.86607 0.00000 0.00010 0.00011 0.00021 -2.86586 D4 -3.01293 0.00000 0.00021 -0.00003 0.00018 -3.01275 D5 1.41402 0.00000 0.00030 -0.00004 0.00026 1.41428 D6 -0.80273 0.00000 0.00029 -0.00003 0.00026 -0.80246 D7 -0.93604 0.00000 0.00008 0.00000 0.00008 -0.93597 D8 -2.79228 0.00000 0.00017 -0.00001 0.00016 -2.79212 D9 1.27416 0.00000 0.00016 0.00000 0.00016 1.27432 D10 0.04003 0.00000 -0.00010 -0.00014 -0.00024 0.03979 D11 -2.04305 0.00000 -0.00008 -0.00013 -0.00021 -2.04326 D12 2.14912 0.00000 -0.00016 -0.00011 -0.00026 2.14885 D13 -2.00073 0.00000 -0.00021 -0.00003 -0.00024 -2.00097 D14 2.19939 0.00000 -0.00019 -0.00003 -0.00022 2.19917 D15 0.10836 0.00000 -0.00026 0.00000 -0.00026 0.10810 D16 2.12909 0.00000 -0.00020 0.00000 -0.00019 2.12890 D17 0.04602 0.00000 -0.00018 0.00001 -0.00017 0.04585 D18 -2.04501 0.00000 -0.00025 0.00004 -0.00021 -2.04522 D19 -3.00061 -0.00001 -0.00247 -0.00217 -0.00464 -3.00526 D20 1.25740 -0.00001 -0.00247 -0.00224 -0.00471 1.25269 D21 -0.91810 -0.00001 -0.00256 -0.00216 -0.00472 -0.92282 D22 -1.26305 0.00000 0.00031 0.00003 0.00035 -1.26270 D23 0.85506 0.00000 0.00028 0.00007 0.00035 0.85541 D24 2.92745 0.00000 0.00040 0.00007 0.00047 2.92792 D25 0.58113 0.00000 0.00021 0.00008 0.00029 0.58142 D26 2.69923 0.00000 0.00017 0.00012 0.00030 2.69953 D27 -1.51156 0.00000 0.00029 0.00012 0.00041 -1.51115 D28 2.81764 0.00001 0.00020 0.00005 0.00024 2.81789 D29 -1.34744 0.00001 0.00017 0.00008 0.00025 -1.34719 D30 0.72495 0.00000 0.00028 0.00008 0.00036 0.72532 D31 0.97796 0.00000 -0.00006 0.00002 -0.00004 0.97792 D32 -1.08616 0.00001 -0.00017 0.00006 -0.00011 -1.08626 D33 3.03894 0.00001 -0.00015 0.00005 -0.00009 3.03885 D34 -0.93934 0.00000 -0.00005 -0.00007 -0.00013 -0.93947 D35 -3.00346 0.00000 -0.00017 -0.00003 -0.00019 -3.00365 D36 1.12164 0.00000 -0.00014 -0.00003 -0.00018 1.12146 D37 -3.13716 -0.00001 -0.00003 -0.00002 -0.00005 -3.13721 D38 1.08191 0.00000 -0.00014 0.00002 -0.00012 1.08179 D39 -1.07618 0.00000 -0.00012 0.00002 -0.00010 -1.07629 D40 1.04340 0.00000 -0.00013 0.00010 -0.00002 1.04337 D41 -3.13221 0.00000 -0.00012 0.00011 -0.00001 -3.13222 D42 -1.04398 0.00000 -0.00012 0.00010 -0.00001 -1.04399 D43 -3.10196 0.00000 -0.00002 0.00016 0.00014 -3.10182 D44 -0.99438 0.00000 -0.00001 0.00016 0.00015 -0.99423 D45 1.09385 0.00000 -0.00001 0.00016 0.00015 1.09400 D46 -1.01227 0.00000 -0.00008 0.00011 0.00002 -1.01224 D47 1.09531 0.00000 -0.00008 0.00011 0.00004 1.09534 D48 -3.09964 0.00000 -0.00007 0.00011 0.00003 -3.09961 D49 0.03406 0.00000 -0.00030 -0.00008 -0.00038 0.03368 D50 2.12613 0.00000 -0.00038 -0.00008 -0.00046 2.12568 D51 -2.05143 0.00000 -0.00034 -0.00014 -0.00048 -2.05190 D52 -2.05926 0.00000 -0.00025 -0.00014 -0.00039 -2.05965 D53 0.03281 0.00000 -0.00033 -0.00014 -0.00047 0.03234 D54 2.13844 0.00000 -0.00029 -0.00020 -0.00049 2.13795 D55 2.10913 0.00000 -0.00042 -0.00012 -0.00054 2.10858 D56 -2.08199 0.00000 -0.00050 -0.00012 -0.00062 -2.08261 D57 0.02364 0.00000 -0.00046 -0.00018 -0.00064 0.02300 D58 1.22834 0.00000 0.00025 0.00000 0.00025 1.22858 D59 -0.64396 0.00000 0.00028 0.00003 0.00031 -0.64365 D60 -2.82921 0.00000 0.00030 0.00003 0.00032 -2.82889 D61 -0.87574 0.00000 0.00026 0.00000 0.00027 -0.87548 D62 -2.74804 0.00000 0.00029 0.00004 0.00033 -2.74772 D63 1.34990 0.00000 0.00031 0.00003 0.00034 1.35024 D64 -2.96723 0.00000 0.00034 0.00001 0.00035 -2.96688 D65 1.44365 0.00000 0.00036 0.00004 0.00041 1.44406 D66 -0.74159 0.00000 0.00039 0.00004 0.00042 -0.74117 D67 -1.28444 0.00000 0.00007 0.00015 0.00022 -1.28422 D68 0.77752 0.00000 0.00004 0.00020 0.00024 0.77776 D69 2.89537 0.00000 0.00014 0.00015 0.00028 2.89566 D70 0.58903 0.00000 0.00008 0.00014 0.00023 0.58926 D71 2.65099 0.00000 0.00006 0.00019 0.00025 2.65124 D72 -1.51435 0.00000 0.00015 0.00014 0.00029 -1.51406 D73 2.77281 0.00000 0.00005 0.00011 0.00016 2.77298 D74 -1.44841 0.00000 0.00002 0.00016 0.00018 -1.44823 D75 0.66944 0.00000 0.00011 0.00011 0.00023 0.66966 D76 0.97151 0.00000 -0.00013 0.00001 -0.00012 0.97139 D77 3.05185 0.00001 -0.00019 0.00000 -0.00019 3.05166 D78 -1.08399 0.00001 -0.00017 0.00000 -0.00017 -1.08416 D79 -0.95930 0.00000 -0.00007 -0.00007 -0.00014 -0.95944 D80 1.12104 0.00000 -0.00013 -0.00008 -0.00021 1.12083 D81 -3.01480 0.00000 -0.00012 -0.00007 -0.00019 -3.01499 D82 -3.13458 0.00000 -0.00011 -0.00001 -0.00011 -3.13470 D83 -1.05424 0.00000 -0.00017 -0.00002 -0.00018 -1.05442 D84 1.09310 0.00000 -0.00015 -0.00001 -0.00016 1.09294 D85 3.08308 0.00000 -0.00031 -0.00031 -0.00062 3.08246 D86 -1.14124 0.00000 -0.00037 -0.00028 -0.00065 -1.14188 D87 0.97956 0.00000 -0.00040 -0.00028 -0.00068 0.97887 D88 1.23057 0.00000 -0.00038 -0.00027 -0.00065 1.22992 D89 -2.99375 0.00000 -0.00044 -0.00024 -0.00068 -2.99443 D90 -0.87296 0.00000 -0.00047 -0.00025 -0.00071 -0.87367 D91 -0.98200 -0.00001 -0.00031 -0.00030 -0.00061 -0.98261 D92 1.07687 0.00000 -0.00037 -0.00027 -0.00064 1.07623 D93 -3.08552 0.00000 -0.00040 -0.00028 -0.00068 -3.08620 D94 -2.94790 0.00000 -0.00111 -0.00011 -0.00122 -2.94913 D95 -0.83929 0.00000 -0.00119 -0.00008 -0.00127 -0.84057 D96 1.27198 0.00000 -0.00103 -0.00011 -0.00114 1.27084 D97 -1.10673 0.00000 -0.00108 -0.00011 -0.00119 -1.10792 D98 1.00188 0.00000 -0.00116 -0.00008 -0.00124 1.00064 D99 3.11315 0.00000 -0.00100 -0.00011 -0.00111 3.11205 D100 1.10378 0.00000 -0.00102 -0.00012 -0.00114 1.10264 D101 -3.07080 0.00000 -0.00110 -0.00009 -0.00119 -3.07199 D102 -0.95952 0.00000 -0.00094 -0.00012 -0.00106 -0.96058 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005574 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-1.004107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018641 -0.007205 0.024456 2 6 0 -0.012013 0.002400 1.562984 3 6 0 1.468229 -0.019274 1.997070 4 6 0 1.933212 -1.463603 1.673758 5 6 0 0.678296 -2.089486 1.044627 6 6 0 0.493328 -1.428322 -0.331641 7 1 0 1.435149 -1.359806 -0.876649 8 1 0 -0.216266 -1.968690 -0.957152 9 6 0 -0.465104 -1.455019 1.874905 10 6 0 -1.864511 -1.815376 1.373343 11 1 0 -2.070199 -2.866955 1.582899 12 1 0 -2.620188 -1.227030 1.897466 13 1 0 -2.006181 -1.661997 0.305912 14 6 0 -0.419988 -1.804264 3.361033 15 1 0 -0.556595 -2.879493 3.494414 16 1 0 0.513170 -1.525140 3.844056 17 1 0 -1.231756 -1.303771 3.892439 18 1 0 0.682662 -3.179194 1.022190 19 1 0 2.776356 -1.484132 0.984343 20 1 0 2.236764 -1.998157 2.572824 21 1 0 2.036442 0.735753 1.460031 22 1 0 1.552367 0.202899 3.060530 23 6 0 -0.818477 1.132308 2.162647 24 1 0 -1.865584 1.079674 1.856730 25 1 0 -0.779270 1.107431 3.253164 26 1 0 -0.420946 2.092882 1.832014 27 1 0 -1.042796 0.140261 -0.330266 28 8 0 0.787699 1.050258 -0.469653 29 1 0 0.674060 1.104374 -1.420635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538572 0.000000 3 C 2.470250 1.542731 0.000000 4 C 2.941262 2.438306 1.551395 0.000000 5 C 2.421232 2.263008 2.411829 1.536994 0.000000 6 C 1.551931 2.427332 2.891150 2.469036 1.538007 7 H 2.180602 3.146695 3.171180 2.600657 2.190106 8 H 2.202279 3.205932 3.919844 3.434685 2.195895 9 C 2.391580 1.557772 2.411237 2.406752 1.548958 10 C 2.914826 2.602310 3.836949 3.825793 2.578576 11 H 3.849131 3.531249 4.560845 4.243225 2.906617 12 H 3.429896 2.902749 4.264241 4.565026 3.514421 13 H 2.601513 2.885681 4.198819 4.174827 2.816889 14 C 3.810938 2.581368 2.934612 2.915561 2.579402 15 H 4.536523 3.511737 3.810880 3.393917 2.854912 16 H 4.144429 2.795082 2.567319 2.594321 2.860516 17 H 4.256058 2.936021 3.540096 3.868478 3.517908 18 H 3.398355 3.301147 3.398912 2.220737 1.089948 19 H 3.303741 3.212415 2.209666 1.089315 2.184478 20 H 3.942705 3.174744 2.199571 1.089133 2.184617 21 H 2.614618 2.178204 1.086895 2.212126 3.162134 22 H 3.424902 2.174886 1.089672 2.201228 3.175357 23 C 2.551488 1.512175 2.565655 3.814389 3.724279 24 H 2.819527 2.163916 3.513075 4.575215 4.144202 25 H 3.499361 2.160206 2.810425 4.057376 4.149989 26 H 2.799907 2.147025 2.838561 4.267984 4.395510 27 H 1.093832 2.160073 3.427418 3.930028 3.134367 28 O 1.418646 2.422635 2.773400 3.496556 3.487550 29 H 1.950315 3.253770 3.684291 4.213696 4.034634 6 7 8 9 10 6 C 0.000000 7 H 1.090300 0.000000 8 H 1.089397 1.761928 0.000000 9 C 2.405857 3.345306 2.889001 0.000000 10 C 2.935334 4.019672 2.858571 1.529628 0.000000 11 H 3.508105 4.539641 3.270445 2.157582 1.091806 12 H 3.834504 4.915191 3.804963 2.167227 1.091743 13 H 2.590101 3.651372 2.212055 2.208959 1.087660 14 C 3.822476 4.647260 4.326114 1.527280 2.457170 15 H 4.224563 5.038123 4.556515 2.158775 2.709600 16 H 4.176867 4.812737 4.876516 2.199885 3.441224 17 H 4.564459 5.464406 4.999188 2.163580 2.647256 18 H 2.221320 2.735324 2.488210 2.239926 2.910567 19 H 2.635744 2.297300 3.599998 3.361698 4.668907 20 H 3.435142 3.598465 4.298716 2.842917 4.276987 21 H 3.205388 3.195778 4.269833 3.351019 4.661888 22 H 3.910150 4.237589 4.897512 2.867854 4.312202 23 C 3.807773 4.530650 4.439820 2.627153 3.225838 24 H 4.079642 4.931254 4.464382 2.895918 2.935128 25 H 4.571694 5.295873 5.244641 2.926508 3.640642 26 H 4.232751 4.764766 4.931299 3.548435 4.191508 27 H 2.195480 2.947702 2.350279 2.782341 2.720664 28 O 2.499812 2.528486 3.218640 3.652791 4.317720 29 H 2.762810 2.635784 3.232834 4.325363 4.772378 11 12 13 14 15 11 H 0.000000 12 H 1.758065 0.000000 13 H 1.756906 1.760468 0.000000 14 C 2.648447 2.704830 3.445289 0.000000 15 H 2.438246 3.088574 3.708119 1.092049 0.000000 16 H 3.686068 3.700812 4.345610 1.087200 1.760943 17 H 2.912131 2.431779 3.686630 1.091720 1.759877 18 H 2.826683 3.935209 3.169356 2.928559 2.781631 19 H 5.075389 5.479287 4.833691 3.995968 4.399551 20 H 4.503853 4.963942 4.822289 2.777984 3.070657 21 H 5.464348 5.072284 4.839834 4.012423 4.892091 22 H 4.972965 4.561538 4.871244 2.830051 3.759936 23 C 4.230487 2.980430 3.558968 3.196620 4.235178 24 H 3.961404 2.427338 3.153024 3.559462 4.480007 25 H 4.500225 3.267508 4.226268 2.935760 4.000419 26 H 5.232788 3.982809 4.352135 4.186364 5.244663 27 H 3.709327 3.052939 2.140319 4.218383 4.897293 28 O 5.265464 4.733180 3.970339 4.927571 5.741419 29 H 5.685387 5.224683 4.221074 5.702759 6.445418 16 17 18 19 20 16 H 0.000000 17 H 1.759577 0.000000 18 H 3.275294 3.926900 0.000000 19 H 3.647143 4.955252 2.694109 0.000000 20 H 2.193297 3.775472 2.492900 1.754610 0.000000 21 H 3.621542 4.556028 4.165481 2.387811 2.958496 22 H 2.163322 3.273144 4.043485 2.941900 2.356035 23 C 3.415033 3.016200 4.705648 4.599673 4.393467 24 H 4.048825 3.197915 5.032691 5.374177 5.178329 25 H 2.991652 2.535214 5.048728 4.950377 4.382237 26 H 4.243933 4.054629 5.446885 4.871993 4.934452 27 H 4.756001 4.466786 3.978081 4.353479 4.874041 28 O 5.031513 5.352336 4.486078 3.534401 4.544149 29 H 5.887036 6.136779 4.931168 4.111439 5.292963 21 22 23 24 25 21 H 0.000000 22 H 1.754952 0.000000 23 C 2.966731 2.700166 0.000000 24 H 3.937190 3.728305 1.092149 0.000000 25 H 3.358825 2.508350 1.091505 1.769429 0.000000 26 H 2.831771 2.995872 1.090895 1.764705 1.766120 27 H 3.611299 4.270397 2.692414 2.518418 3.721000 28 O 2.319904 3.710111 3.084728 3.528858 4.039559 29 H 3.207834 4.654558 3.881799 4.146266 4.894546 26 27 28 29 26 H 0.000000 27 H 2.979074 0.000000 28 O 2.800993 2.048960 0.000000 29 H 3.571542 2.250781 0.959275 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 -1.266197 0.267443 0.683315 2 6 0 -0.189639 0.652765 -0.346128 3 6 0 -0.419762 -0.243684 -1.580406 4 6 0 0.052466 -1.647345 -1.118277 5 6 0 0.452738 -1.403953 0.345585 6 6 0 -0.848547 -1.159513 1.128127 7 1 0 -1.623730 -1.876636 0.856871 8 1 0 -0.699757 -1.219745 2.205633 9 6 0 1.079087 0.011668 0.291041 10 6 0 1.462480 0.569510 1.662750 11 1 0 2.321990 0.022050 2.054630 12 1 0 1.756950 1.617449 1.579003 13 1 0 0.669722 0.505967 2.404708 14 6 0 2.321252 0.106687 -0.592464 15 1 0 3.115706 -0.522485 -0.185580 16 1 0 2.146890 -0.201090 -1.620508 17 1 0 2.694757 1.132349 -0.611601 18 1 0 1.093761 -2.176286 0.770532 19 1 0 -0.734115 -2.396884 -1.196301 20 1 0 0.896765 -2.001094 -1.708389 21 1 0 -1.465514 -0.227913 -1.876200 22 1 0 0.164615 0.120564 -2.424924 23 6 0 -0.150302 2.133062 -0.652475 24 1 0 0.054364 2.719846 0.245626 25 1 0 0.619108 2.360906 -1.392393 26 1 0 -1.111384 2.458371 -1.053160 27 1 0 -1.225371 0.966997 1.523212 28 8 0 -2.552794 0.346740 0.090917 29 1 0 -3.213864 0.223875 0.775094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4949582 1.1280422 1.0579499 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.5805339882 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 582 RedAO= T EigKep= 7.62D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567381/Gau-32592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000116 0.000003 0.000103 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(RM062X) = -467.083534588 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0062 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000016009 0.000029308 0.000007972 2 6 0.000027992 -0.000041796 0.000002602 3 6 -0.000027697 0.000006455 -0.000012337 4 6 -0.000004288 -0.000010869 -0.000015144 5 6 -0.000013182 0.000009252 0.000031958 6 6 -0.000005760 0.000012877 -0.000019118 7 1 -0.000002908 -0.000018952 0.000005445 8 1 0.000021124 -0.000014474 0.000002810 9 6 0.000008235 0.000001033 0.000022932 10 6 0.000011393 -0.000006962 0.000013605 11 1 0.000008345 0.000004210 -0.000002510 12 1 -0.000004629 -0.000009510 -0.000018853 13 1 -0.000006583 -0.000008175 0.000009800 14 6 -0.000023706 0.000005558 -0.000020379 15 1 0.000004304 0.000020492 0.000018462 16 1 -0.000012735 0.000003353 0.000008182 17 1 0.000000218 0.000011414 -0.000006348 18 1 0.000009287 0.000013015 0.000004402 19 1 0.000000307 0.000001735 0.000024375 20 1 0.000003478 0.000010356 0.000005863 21 1 0.000001383 0.000001226 0.000013746 22 1 0.000001397 0.000014145 -0.000013626 23 6 -0.000006594 0.000009077 -0.000015442 24 1 0.000003156 -0.000005409 -0.000004566 25 1 -0.000010002 0.000015003 -0.000020353 26 1 -0.000005373 -0.000013040 -0.000010666 27 1 0.000005702 -0.000014589 -0.000001655 28 8 -0.000015025 -0.000011650 0.000000018 29 1 0.000016153 -0.000013082 -0.000011175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041796 RMS 0.000013613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018610 RMS 0.000006555 Search for a local minimum. Step number 13 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.98D-07 DEPred=-1.00D-07 R= 1.97D+00 Trust test= 1.97D+00 RLast= 9.42D-03 DXMaxT set to 1.78D-01 ITU= 0 0 -1 -1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00050 0.00151 0.00249 0.00337 0.00442 Eigenvalues --- 0.00981 0.02263 0.02603 0.02894 0.03454 Eigenvalues --- 0.03570 0.03843 0.04543 0.04720 0.04921 Eigenvalues --- 0.05055 0.05154 0.05194 0.05254 0.05340 Eigenvalues --- 0.05410 0.05492 0.05595 0.05642 0.05786 Eigenvalues --- 0.05950 0.06008 0.06450 0.06759 0.06782 Eigenvalues --- 0.06915 0.07329 0.07760 0.08051 0.09049 Eigenvalues --- 0.09517 0.10589 0.11347 0.13487 0.14585 Eigenvalues --- 0.15633 0.15924 0.15973 0.16001 0.16013 Eigenvalues --- 0.16031 0.16043 0.16176 0.16627 0.17552 Eigenvalues --- 0.17928 0.23556 0.24615 0.25622 0.25820 Eigenvalues --- 0.27218 0.28069 0.28159 0.29076 0.29621 Eigenvalues --- 0.29730 0.30836 0.31981 0.32061 0.32105 Eigenvalues --- 0.32114 0.32170 0.32195 0.32217 0.32240 Eigenvalues --- 0.32256 0.32270 0.32310 0.32376 0.32427 Eigenvalues --- 0.32898 0.33065 0.33574 0.43749 0.46497 Eigenvalues --- 0.60128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.72275259D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.73616 -0.75039 -0.40706 0.38094 0.04034 Iteration 1 RMS(Cart)= 0.00053951 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90748 -0.00001 -0.00002 0.00000 -0.00002 2.90745 R2 2.93273 0.00000 0.00003 -0.00003 0.00000 2.93273 R3 2.06704 0.00000 0.00006 -0.00004 0.00002 2.06706 R4 2.68085 -0.00001 -0.00002 -0.00004 -0.00006 2.68079 R5 2.91534 -0.00002 -0.00002 -0.00003 -0.00006 2.91528 R6 2.94376 -0.00001 0.00003 -0.00004 -0.00001 2.94375 R7 2.85760 0.00000 0.00001 -0.00001 0.00000 2.85760 R8 2.93171 0.00000 0.00004 -0.00002 0.00001 2.93172 R9 2.05393 -0.00001 0.00002 -0.00003 -0.00001 2.05393 R10 2.05918 -0.00001 0.00001 -0.00002 -0.00001 2.05917 R11 2.90450 -0.00001 -0.00005 0.00001 -0.00004 2.90445 R12 2.05851 -0.00001 0.00001 -0.00002 0.00000 2.05850 R13 2.05816 0.00000 0.00003 -0.00003 0.00001 2.05817 R14 2.90641 0.00002 0.00002 0.00000 0.00002 2.90643 R15 2.92711 -0.00001 -0.00005 0.00000 -0.00005 2.92706 R16 2.05970 -0.00001 0.00005 -0.00006 -0.00001 2.05970 R17 2.06037 -0.00001 0.00002 -0.00001 0.00001 2.06037 R18 2.05866 -0.00001 0.00003 -0.00003 0.00000 2.05866 R19 2.89058 0.00000 -0.00003 0.00001 -0.00002 2.89056 R20 2.88614 -0.00002 -0.00002 -0.00003 -0.00005 2.88609 R21 2.06321 -0.00001 0.00002 -0.00002 0.00000 2.06322 R22 2.06310 -0.00001 0.00003 -0.00004 -0.00001 2.06308 R23 2.05538 -0.00001 0.00001 -0.00002 -0.00001 2.05537 R24 2.06367 -0.00001 0.00001 -0.00003 -0.00002 2.06366 R25 2.05451 -0.00001 0.00002 -0.00002 0.00000 2.05451 R26 2.06305 -0.00001 0.00002 -0.00002 0.00000 2.06305 R27 2.06386 -0.00001 0.00002 -0.00002 0.00000 2.06386 R28 2.06265 -0.00001 0.00001 -0.00002 -0.00001 2.06263 R29 2.06149 -0.00001 0.00002 -0.00004 -0.00001 2.06148 R30 1.81277 0.00000 -0.00001 0.00001 0.00000 1.81277 A1 1.80672 0.00000 -0.00001 0.00001 0.00000 1.80672 A2 1.90443 0.00000 -0.00008 0.00008 0.00000 1.90442 A3 1.91897 0.00000 0.00006 -0.00009 -0.00003 1.91894 A4 1.93683 -0.00001 0.00001 -0.00001 0.00000 1.93683 A5 1.99890 0.00000 0.00001 0.00001 0.00002 1.99892 A6 1.89520 0.00000 0.00002 0.00000 0.00002 1.89521 A7 1.86023 0.00000 0.00004 0.00000 0.00004 1.86027 A8 1.76515 0.00001 0.00000 0.00003 0.00003 1.76519 A9 1.98113 -0.00001 -0.00008 -0.00003 -0.00011 1.98102 A10 1.78195 0.00000 -0.00003 0.00002 -0.00001 1.78194 A11 1.99394 0.00000 -0.00001 0.00004 0.00003 1.99397 A12 2.05392 0.00000 0.00008 -0.00006 0.00003 2.05395 A13 1.81524 0.00000 -0.00001 -0.00001 -0.00002 1.81523 A14 1.93138 0.00000 0.00002 0.00005 0.00007 1.93145 A15 1.92392 0.00000 -0.00004 0.00003 -0.00001 1.92391 A16 1.96824 0.00000 0.00002 0.00000 0.00001 1.96825 A17 1.94987 0.00000 -0.00001 0.00000 -0.00002 1.94986 A18 1.87572 -0.00001 0.00002 -0.00007 -0.00004 1.87567 A19 1.79230 0.00000 0.00001 -0.00002 -0.00001 1.79230 A20 1.96214 0.00000 0.00002 -0.00001 0.00001 1.96215 A21 1.94812 0.00000 0.00002 -0.00001 0.00000 1.94813 A22 1.94468 0.00001 0.00002 0.00003 0.00005 1.94472 A23 1.94506 0.00000 0.00001 0.00001 0.00002 1.94508 A24 1.87284 0.00000 -0.00008 0.00000 -0.00007 1.87276 A25 1.86442 0.00000 -0.00002 -0.00001 -0.00003 1.86439 A26 1.78902 0.00000 0.00003 0.00003 0.00006 1.78908 A27 1.99575 0.00000 0.00000 -0.00002 -0.00002 1.99573 A28 1.78728 0.00001 -0.00004 0.00004 0.00000 1.78728 A29 1.99528 0.00000 -0.00001 -0.00005 -0.00006 1.99522 A30 2.00811 0.00000 0.00003 0.00002 0.00006 2.00817 A31 1.80082 -0.00001 0.00001 -0.00004 -0.00003 1.80079 A32 1.91997 0.00001 0.00001 0.00011 0.00011 1.92008 A33 1.95097 0.00001 0.00008 -0.00001 0.00007 1.95105 A34 1.95027 0.00000 -0.00010 0.00002 -0.00008 1.95019 A35 1.95941 0.00000 0.00003 -0.00005 -0.00002 1.95939 A36 1.88264 -0.00001 -0.00003 -0.00003 -0.00006 1.88258 A37 1.63202 -0.00001 0.00002 -0.00004 -0.00002 1.63200 A38 2.00518 0.00001 0.00003 0.00004 0.00008 2.00525 A39 1.98252 0.00000 -0.00009 0.00001 -0.00008 1.98244 A40 1.98567 -0.00001 -0.00007 0.00000 -0.00007 1.98560 A41 1.98899 0.00002 0.00016 -0.00001 0.00015 1.98914 A42 1.86734 -0.00001 -0.00005 0.00000 -0.00005 1.86729 A43 1.91381 -0.00001 -0.00005 0.00000 -0.00005 1.91376 A44 1.92717 0.00002 0.00007 0.00001 0.00008 1.92725 A45 1.99078 0.00001 0.00003 0.00002 0.00006 1.99083 A46 1.87183 0.00000 -0.00002 0.00002 0.00001 1.87183 A47 1.87512 0.00000 -0.00003 0.00000 -0.00003 1.87509 A48 1.88073 -0.00002 -0.00001 -0.00006 -0.00007 1.88066 A49 1.91803 0.00002 0.00007 0.00003 0.00010 1.91814 A50 1.98118 0.00001 0.00005 0.00000 0.00005 1.98122 A51 1.92500 -0.00001 -0.00011 0.00002 -0.00009 1.92491 A52 1.88167 -0.00001 -0.00003 -0.00004 -0.00007 1.88160 A53 1.87435 0.00000 0.00000 0.00001 0.00000 1.87436 A54 1.87995 0.00000 0.00003 -0.00002 0.00000 1.87996 A55 1.94360 0.00000 0.00002 -0.00003 -0.00001 1.94359 A56 1.93908 0.00001 0.00008 0.00001 0.00009 1.93917 A57 1.92134 -0.00001 -0.00001 -0.00002 -0.00004 1.92130 A58 1.88935 -0.00001 -0.00004 0.00000 -0.00003 1.88932 A59 1.88275 0.00001 -0.00001 0.00003 0.00003 1.88278 A60 1.88577 0.00000 -0.00005 0.00001 -0.00004 1.88573 A61 1.89653 0.00001 0.00003 -0.00006 -0.00003 1.89650 D1 1.20704 0.00001 0.00004 0.00004 0.00008 1.20712 D2 -0.64912 0.00000 0.00006 0.00001 0.00007 -0.64905 D3 -2.86586 0.00000 0.00000 0.00008 0.00008 -2.86579 D4 -3.01275 0.00000 0.00001 0.00007 0.00007 -3.01268 D5 1.41428 -0.00001 0.00003 0.00003 0.00006 1.41434 D6 -0.80246 0.00000 -0.00003 0.00010 0.00007 -0.80240 D7 -0.93597 0.00001 0.00001 0.00006 0.00007 -0.93589 D8 -2.79212 0.00000 0.00003 0.00003 0.00006 -2.79206 D9 1.27432 0.00000 -0.00003 0.00010 0.00007 1.27439 D10 0.03979 0.00000 -0.00006 -0.00003 -0.00010 0.03969 D11 -2.04326 0.00000 0.00004 -0.00009 -0.00005 -2.04330 D12 2.14885 0.00000 0.00002 -0.00012 -0.00009 2.14876 D13 -2.00097 0.00000 0.00003 -0.00012 -0.00009 -2.00106 D14 2.19917 0.00000 0.00014 -0.00018 -0.00004 2.19913 D15 0.10810 0.00000 0.00012 -0.00020 -0.00008 0.10801 D16 2.12890 0.00000 0.00000 -0.00012 -0.00012 2.12878 D17 0.04585 0.00000 0.00011 -0.00018 -0.00007 0.04578 D18 -2.04522 0.00000 0.00009 -0.00021 -0.00012 -2.04534 D19 -3.00526 -0.00001 -0.00252 -0.00071 -0.00323 -3.00848 D20 1.25269 -0.00001 -0.00254 -0.00067 -0.00322 1.24947 D21 -0.92282 0.00000 -0.00257 -0.00067 -0.00324 -0.92606 D22 -1.26270 -0.00001 0.00008 0.00004 0.00012 -1.26258 D23 0.85541 -0.00001 0.00010 0.00006 0.00016 0.85557 D24 2.92792 -0.00001 0.00012 0.00003 0.00015 2.92807 D25 0.58142 0.00001 0.00008 0.00008 0.00016 0.58158 D26 2.69953 0.00001 0.00011 0.00010 0.00021 2.69973 D27 -1.51115 0.00000 0.00012 0.00007 0.00019 -1.51096 D28 2.81789 0.00000 0.00016 0.00005 0.00021 2.81809 D29 -1.34719 0.00001 0.00018 0.00007 0.00025 -1.34694 D30 0.72532 0.00000 0.00020 0.00004 0.00024 0.72556 D31 0.97792 0.00000 0.00001 -0.00002 -0.00001 0.97791 D32 -1.08626 0.00001 0.00007 -0.00001 0.00006 -1.08620 D33 3.03885 0.00001 0.00018 -0.00005 0.00013 3.03898 D34 -0.93947 0.00000 -0.00002 -0.00003 -0.00006 -0.93952 D35 -3.00365 0.00000 0.00003 -0.00002 0.00001 -3.00364 D36 1.12146 0.00001 0.00014 -0.00006 0.00008 1.12154 D37 -3.13721 -0.00001 -0.00004 -0.00007 -0.00011 -3.13732 D38 1.08179 0.00000 0.00002 -0.00006 -0.00004 1.08175 D39 -1.07629 0.00001 0.00013 -0.00010 0.00003 -1.07626 D40 1.04337 0.00000 0.00066 0.00003 0.00069 1.04407 D41 -3.13222 0.00001 0.00068 0.00002 0.00070 -3.13152 D42 -1.04399 0.00000 0.00067 0.00002 0.00069 -1.04330 D43 -3.10182 0.00000 0.00064 0.00004 0.00068 -3.10114 D44 -0.99423 0.00000 0.00066 0.00003 0.00069 -0.99354 D45 1.09400 0.00000 0.00065 0.00003 0.00068 1.09468 D46 -1.01224 0.00000 0.00066 0.00006 0.00072 -1.01153 D47 1.09534 0.00000 0.00068 0.00005 0.00073 1.09607 D48 -3.09961 0.00000 0.00067 0.00005 0.00072 -3.09889 D49 0.03368 0.00000 -0.00013 -0.00007 -0.00020 0.03349 D50 2.12568 0.00000 -0.00009 -0.00005 -0.00014 2.12554 D51 -2.05190 0.00000 -0.00016 -0.00006 -0.00022 -2.05212 D52 -2.05965 -0.00001 -0.00016 -0.00012 -0.00028 -2.05993 D53 0.03234 0.00000 -0.00012 -0.00010 -0.00022 0.03212 D54 2.13795 -0.00001 -0.00019 -0.00011 -0.00030 2.13764 D55 2.10858 0.00000 -0.00019 -0.00003 -0.00022 2.10836 D56 -2.08261 0.00001 -0.00015 -0.00001 -0.00017 -2.08277 D57 0.02300 0.00000 -0.00022 -0.00002 -0.00025 0.02275 D58 1.22858 0.00001 0.00007 0.00009 0.00016 1.22875 D59 -0.64365 0.00000 0.00011 0.00004 0.00015 -0.64350 D60 -2.82889 0.00000 0.00004 0.00000 0.00004 -2.82884 D61 -0.87548 0.00000 0.00003 0.00010 0.00013 -0.87535 D62 -2.74772 0.00000 0.00007 0.00005 0.00012 -2.74760 D63 1.35024 0.00000 0.00000 0.00001 0.00001 1.35025 D64 -2.96688 0.00000 0.00011 0.00007 0.00017 -2.96671 D65 1.44406 0.00000 0.00014 0.00002 0.00016 1.44423 D66 -0.74117 0.00000 0.00008 -0.00002 0.00006 -0.74111 D67 -1.28422 0.00000 0.00005 -0.00001 0.00004 -1.28418 D68 0.77776 0.00000 0.00002 0.00011 0.00012 0.77788 D69 2.89566 -0.00001 -0.00007 0.00005 -0.00003 2.89563 D70 0.58926 0.00000 0.00006 0.00003 0.00010 0.58935 D71 2.65124 0.00001 0.00003 0.00015 0.00018 2.65141 D72 -1.51406 0.00000 -0.00006 0.00009 0.00003 -1.51403 D73 2.77298 0.00001 0.00007 0.00006 0.00013 2.77311 D74 -1.44823 0.00001 0.00004 0.00017 0.00021 -1.44802 D75 0.66966 0.00000 -0.00005 0.00012 0.00006 0.66973 D76 0.97139 0.00000 -0.00005 -0.00001 -0.00006 0.97133 D77 3.05166 0.00001 -0.00002 0.00002 0.00000 3.05166 D78 -1.08416 0.00000 0.00000 0.00000 0.00000 -1.08416 D79 -0.95944 0.00000 -0.00003 -0.00002 -0.00004 -0.95948 D80 1.12083 0.00001 0.00000 0.00001 0.00001 1.12085 D81 -3.01499 0.00000 0.00002 0.00000 0.00001 -3.01498 D82 -3.13470 0.00000 0.00000 0.00000 0.00000 -3.13469 D83 -1.05442 0.00001 0.00003 0.00003 0.00006 -1.05436 D84 1.09294 0.00000 0.00004 0.00002 0.00006 1.09300 D85 3.08246 0.00000 -0.00050 -0.00043 -0.00093 3.08154 D86 -1.14188 0.00000 -0.00051 -0.00039 -0.00090 -1.14278 D87 0.97887 0.00000 -0.00045 -0.00045 -0.00089 0.97798 D88 1.22992 0.00000 -0.00050 -0.00040 -0.00090 1.22901 D89 -2.99443 0.00000 -0.00051 -0.00037 -0.00088 -2.99530 D90 -0.87367 0.00001 -0.00045 -0.00042 -0.00087 -0.87454 D91 -0.98261 -0.00001 -0.00063 -0.00039 -0.00102 -0.98363 D92 1.07623 -0.00001 -0.00064 -0.00035 -0.00099 1.07524 D93 -3.08620 0.00000 -0.00058 -0.00040 -0.00098 -3.08718 D94 -2.94913 0.00000 -0.00067 -0.00035 -0.00102 -2.95015 D95 -0.84057 0.00000 -0.00063 -0.00037 -0.00100 -0.84157 D96 1.27084 0.00000 -0.00065 -0.00038 -0.00103 1.26981 D97 -1.10792 0.00000 -0.00061 -0.00039 -0.00100 -1.10892 D98 1.00064 0.00000 -0.00057 -0.00042 -0.00099 0.99965 D99 3.11205 0.00000 -0.00058 -0.00043 -0.00101 3.11103 D100 1.10264 0.00000 -0.00062 -0.00041 -0.00103 1.10161 D101 -3.07199 0.00000 -0.00058 -0.00043 -0.00101 -3.07300 D102 -0.96058 -0.00001 -0.00059 -0.00045 -0.00104 -0.96162 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003884 0.001800 NO RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-4.345549D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018773 -0.007040 0.024552 2 6 0 -0.012088 0.002429 1.563067 3 6 0 1.468127 -0.019209 1.997146 4 6 0 1.933211 -1.463444 1.673532 5 6 0 0.678263 -2.089354 1.044550 6 6 0 0.493142 -1.428143 -0.331687 7 1 0 1.434928 -1.359730 -0.876772 8 1 0 -0.216482 -1.968532 -0.957143 9 6 0 -0.465105 -1.455019 1.874922 10 6 0 -1.864468 -1.815534 1.373380 11 1 0 -2.069613 -2.867385 1.582105 12 1 0 -2.620331 -1.227983 1.898113 13 1 0 -2.006499 -1.661354 0.306117 14 6 0 -0.420037 -1.804169 3.361046 15 1 0 -0.557598 -2.879241 3.494656 16 1 0 0.513441 -1.525865 3.843922 17 1 0 -1.231271 -1.302835 3.892477 18 1 0 0.682735 -3.179056 1.021994 19 1 0 2.776266 -1.483788 0.984006 20 1 0 2.237011 -1.998097 2.572460 21 1 0 2.036333 0.735979 1.460334 22 1 0 1.552230 0.202723 3.060650 23 6 0 -0.818621 1.132301 2.162712 24 1 0 -1.865858 1.079207 1.857322 25 1 0 -0.778920 1.107924 3.253216 26 1 0 -0.421535 2.092856 1.831511 27 1 0 -1.042950 0.140481 -0.330119 28 8 0 0.787563 1.050435 -0.469444 29 1 0 0.676116 1.102768 -1.420787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538559 0.000000 3 C 2.470252 1.542702 0.000000 4 C 2.941172 2.438273 1.551401 0.000000 5 C 2.421216 2.262962 2.411809 1.536970 0.000000 6 C 1.551933 2.427320 2.891219 2.468997 1.538017 7 H 2.180689 3.146768 3.171357 2.600595 2.190062 8 H 2.202332 3.205920 3.919896 3.434639 2.195891 9 C 2.391595 1.557765 2.411198 2.406772 1.548932 10 C 2.914889 2.602361 3.836933 3.825758 2.578485 11 H 3.848830 3.531233 4.560698 4.242877 2.906048 12 H 3.430604 2.903292 4.264555 4.565154 3.514435 13 H 2.601363 2.885442 4.198719 4.174962 2.817164 14 C 3.810890 2.581269 2.934531 2.915746 2.579486 15 H 4.536683 3.511785 3.811283 3.394864 2.855572 16 H 4.144595 2.795382 2.567494 2.594271 2.860275 17 H 4.255594 2.935348 3.539311 3.868263 3.517899 18 H 3.398337 3.301119 3.398881 2.220702 1.089945 19 H 3.303570 3.212331 2.209677 1.089313 2.184490 20 H 3.942677 3.174811 2.199583 1.089137 2.184613 21 H 2.614767 2.178228 1.086892 2.212137 3.162236 22 H 3.424900 2.174847 1.089665 2.201217 3.175231 23 C 2.551389 1.512178 2.565659 3.814417 3.724246 24 H 2.819699 2.163909 3.513051 4.575127 4.144023 25 H 3.499320 2.160267 2.810224 4.057461 4.150201 26 H 2.799443 2.146997 2.838851 4.268145 4.395423 27 H 1.093844 2.160067 3.427414 3.929979 3.134398 28 O 1.418612 2.422573 2.773332 3.496347 3.487463 29 H 1.950269 3.253883 3.683528 4.211953 4.033303 6 7 8 9 10 6 C 0.000000 7 H 1.090303 0.000000 8 H 1.089395 1.761890 0.000000 9 C 2.405843 3.345300 2.888962 0.000000 10 C 2.935242 4.019572 2.858427 1.529618 0.000000 11 H 3.507382 4.538823 3.269528 2.157537 1.091806 12 H 3.834812 4.915534 3.805179 2.167275 1.091737 13 H 2.590248 3.651524 2.212316 2.208986 1.087656 14 C 3.822508 4.647314 4.326107 1.527253 2.457097 15 H 4.225001 5.038696 4.556781 2.158819 2.709094 16 H 4.176802 4.812660 4.876368 2.199894 3.441211 17 H 4.564302 5.464210 4.999176 2.163492 2.647574 18 H 2.221282 2.735152 2.488161 2.239939 2.910482 19 H 2.635678 2.297188 3.599941 3.361704 4.668841 20 H 3.435112 3.598340 4.298674 2.843049 4.277061 21 H 3.205651 3.196208 4.270099 3.351052 4.661976 22 H 3.910158 4.237725 4.897484 2.867699 4.312083 23 C 3.807705 4.530692 4.439733 2.627170 3.225922 24 H 4.079638 4.931417 4.464344 2.895638 2.934915 25 H 4.571794 5.295965 5.244811 2.926918 3.641264 26 H 4.232433 4.764620 4.930873 3.548408 4.191355 27 H 2.195487 2.947770 2.350350 2.782397 2.720808 28 O 2.499801 2.528615 3.218713 3.652742 4.317759 29 H 2.761364 2.633562 3.231808 4.325085 4.772675 11 12 13 14 15 11 H 0.000000 12 H 1.758065 0.000000 13 H 1.756884 1.760413 0.000000 14 C 2.648803 2.704341 3.445265 0.000000 15 H 2.438068 3.087145 3.708011 1.092041 0.000000 16 H 3.686144 3.700734 4.345633 1.087200 1.760891 17 H 2.913495 2.431579 3.686664 1.091721 1.759872 18 H 2.826001 3.935037 3.169839 2.928751 2.782511 19 H 5.074900 5.479443 4.833829 3.996163 4.400603 20 H 4.503718 4.964030 4.822560 2.778378 3.071922 21 H 5.464234 5.072802 4.839825 4.012333 4.892520 22 H 4.972866 4.561652 4.871015 2.829786 3.760084 23 C 4.230789 2.981126 3.558442 3.196519 4.234935 24 H 3.961420 2.427760 3.152252 3.558854 4.479030 25 H 4.501286 3.268571 4.226256 2.936105 4.000595 26 H 5.232815 3.983354 4.351210 4.186441 5.244646 27 H 3.709164 3.053825 2.140054 4.218340 4.897263 28 O 5.265132 4.733947 3.970147 4.927445 5.741593 29 H 5.684937 5.226286 4.221254 5.702435 6.445155 16 17 18 19 20 16 H 0.000000 17 H 1.759579 0.000000 18 H 3.274901 3.927250 0.000000 19 H 3.647091 4.955028 2.694114 0.000000 20 H 2.193243 3.775555 2.492866 1.754564 0.000000 21 H 3.621689 4.555142 4.165557 2.387835 2.958423 22 H 2.163473 3.272081 4.043336 2.941944 2.356027 23 C 3.415656 3.015336 4.705646 4.599618 4.393652 24 H 4.048956 3.196667 5.032485 5.374099 5.178297 25 H 2.992654 2.534765 5.049057 4.950316 4.382537 26 H 4.244894 4.053883 5.446814 4.872020 4.934852 27 H 4.756226 4.466424 3.978131 4.353342 4.874077 28 O 5.031659 5.351628 4.485975 3.534083 4.543965 29 H 5.886709 6.136434 4.929629 4.109006 5.291293 21 22 23 24 25 21 H 0.000000 22 H 1.754916 0.000000 23 C 2.966677 2.700249 0.000000 24 H 3.937321 3.728209 1.092147 0.000000 25 H 3.358336 2.508133 1.091498 1.769400 0.000000 26 H 2.831961 2.996520 1.090889 1.764715 1.766086 27 H 3.611416 4.270380 2.692255 2.518588 3.721014 28 O 2.319990 3.710107 3.084603 3.529208 4.039229 29 H 3.207114 4.654131 3.882857 4.148275 4.895249 26 27 28 29 26 H 0.000000 27 H 2.978350 0.000000 28 O 2.800527 2.048952 0.000000 29 H 3.572472 2.251830 0.959277 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 -1.266088 0.267528 0.683473 2 6 0 -0.189510 0.652928 -0.345901 3 6 0 -0.419875 -0.243014 -1.580465 4 6 0 0.051893 -1.646979 -1.118770 5 6 0 0.452452 -1.404117 0.345077 6 6 0 -0.848684 -1.159630 1.127872 7 1 0 -1.623968 -1.876620 0.856540 8 1 0 -0.699750 -1.220243 2.205335 9 6 0 1.079125 0.011348 0.290945 10 6 0 1.462801 0.568519 1.662836 11 1 0 2.321645 0.020042 2.054757 12 1 0 1.758386 1.616167 1.579449 13 1 0 0.669864 0.505668 2.404656 14 6 0 2.321188 0.106604 -0.592631 15 1 0 3.116009 -0.522015 -0.185631 16 1 0 2.146972 -0.201613 -1.620568 17 1 0 2.694142 1.132460 -0.612118 18 1 0 1.093277 -2.176782 0.769706 19 1 0 -0.734956 -2.396220 -1.196931 20 1 0 0.895964 -2.000906 -1.709107 21 1 0 -1.465584 -0.226821 -1.876375 22 1 0 0.164673 0.121317 -2.424820 23 6 0 -0.149961 2.133343 -0.651660 24 1 0 0.055558 2.719679 0.246537 25 1 0 0.618924 2.361360 -1.392061 26 1 0 -1.111255 2.459068 -1.051480 27 1 0 -1.225086 0.966848 1.523571 28 8 0 -2.552648 0.347249 0.091132 29 1 0 -3.213670 0.221430 0.774822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4949787 1.1280663 1.0579740 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.5862580665 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 582 RedAO= T EigKep= 7.62D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567381/Gau-32592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000175 -0.000040 0.000090 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(RM062X) = -467.083534875 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0062 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000009036 0.000009909 -0.000002573 2 6 0.000015613 -0.000023924 0.000002071 3 6 -0.000014378 0.000006091 -0.000008395 4 6 0.000004950 -0.000004615 0.000004082 5 6 -0.000002203 -0.000006786 0.000018609 6 6 -0.000004939 0.000003990 -0.000011697 7 1 -0.000000959 -0.000012391 0.000005626 8 1 0.000013148 -0.000008992 0.000004635 9 6 0.000001201 0.000006675 0.000019182 10 6 0.000000380 -0.000008653 0.000004348 11 1 0.000005907 0.000003907 0.000000780 12 1 -0.000001093 -0.000005493 -0.000013016 13 1 -0.000000270 -0.000007483 0.000005727 14 6 -0.000014699 0.000001821 -0.000006375 15 1 0.000000834 0.000015469 0.000012722 16 1 -0.000010583 0.000007608 0.000004860 17 1 0.000000341 0.000007441 -0.000002912 18 1 0.000006041 0.000010086 0.000008038 19 1 -0.000001966 0.000002512 0.000018106 20 1 -0.000000674 0.000011924 0.000007838 21 1 -0.000001979 -0.000000260 0.000007981 22 1 -0.000000452 0.000012312 -0.000007363 23 6 -0.000010230 0.000011056 -0.000010363 24 1 0.000003409 -0.000003970 -0.000009281 25 1 -0.000007767 0.000008475 -0.000016881 26 1 -0.000005587 -0.000008636 -0.000010763 27 1 0.000010667 -0.000014503 -0.000004518 28 8 -0.000002857 -0.000006638 -0.000005441 29 1 0.000009107 -0.000006932 -0.000015028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023924 RMS 0.000009018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015346 RMS 0.000003793 Search for a local minimum. Step number 14 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 12 13 14 DE= -2.87D-07 DEPred=-4.35D-08 R= 6.60D+00 Trust test= 6.60D+00 RLast= 7.36D-03 DXMaxT set to 1.78D-01 ITU= 0 0 0 -1 -1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00050 0.00146 0.00251 0.00308 0.00442 Eigenvalues --- 0.00991 0.02228 0.02618 0.02887 0.03468 Eigenvalues --- 0.03569 0.03864 0.04550 0.04723 0.04931 Eigenvalues --- 0.05035 0.05102 0.05170 0.05252 0.05290 Eigenvalues --- 0.05425 0.05497 0.05594 0.05640 0.05718 Eigenvalues --- 0.05948 0.06025 0.06452 0.06651 0.06780 Eigenvalues --- 0.06920 0.07352 0.07769 0.08049 0.08867 Eigenvalues --- 0.09222 0.10577 0.11264 0.13382 0.14657 Eigenvalues --- 0.15442 0.15712 0.15974 0.16001 0.16009 Eigenvalues --- 0.16035 0.16070 0.16172 0.16524 0.16700 Eigenvalues --- 0.17958 0.23554 0.24655 0.25629 0.25814 Eigenvalues --- 0.27086 0.28038 0.28199 0.29167 0.29483 Eigenvalues --- 0.29825 0.30843 0.31982 0.32059 0.32110 Eigenvalues --- 0.32128 0.32174 0.32202 0.32220 0.32237 Eigenvalues --- 0.32256 0.32270 0.32322 0.32387 0.32456 Eigenvalues --- 0.32850 0.33101 0.33584 0.41101 0.45469 Eigenvalues --- 0.59979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.47684175D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35631 -0.33378 -0.33883 0.31215 0.00414 Iteration 1 RMS(Cart)= 0.00014284 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90745 0.00001 -0.00002 0.00003 0.00001 2.90747 R2 2.93273 0.00000 0.00000 -0.00001 -0.00001 2.93272 R3 2.06706 -0.00001 0.00000 -0.00001 -0.00001 2.06705 R4 2.68079 0.00001 -0.00002 0.00002 -0.00001 2.68078 R5 2.91528 -0.00001 -0.00003 -0.00002 -0.00004 2.91524 R6 2.94375 0.00000 -0.00002 0.00001 -0.00001 2.94374 R7 2.85760 0.00000 0.00000 0.00001 0.00001 2.85761 R8 2.93172 0.00000 0.00000 0.00001 0.00001 2.93173 R9 2.05393 -0.00001 -0.00001 -0.00001 -0.00001 2.05391 R10 2.05917 -0.00001 -0.00001 0.00000 -0.00001 2.05916 R11 2.90445 0.00000 -0.00003 0.00001 -0.00001 2.90444 R12 2.05850 -0.00001 -0.00001 -0.00001 -0.00002 2.05848 R13 2.05817 0.00000 0.00000 -0.00001 -0.00001 2.05816 R14 2.90643 0.00002 0.00003 0.00002 0.00006 2.90649 R15 2.92706 0.00000 -0.00003 0.00002 -0.00001 2.92705 R16 2.05970 -0.00001 -0.00001 -0.00001 -0.00002 2.05968 R17 2.06037 -0.00001 -0.00001 0.00000 -0.00001 2.06036 R18 2.05866 0.00000 0.00000 -0.00001 -0.00001 2.05865 R19 2.89056 0.00000 -0.00001 0.00001 0.00000 2.89056 R20 2.88609 0.00000 -0.00003 0.00000 -0.00003 2.88606 R21 2.06322 -0.00001 -0.00001 -0.00001 -0.00001 2.06320 R22 2.06308 -0.00001 -0.00001 0.00000 -0.00001 2.06307 R23 2.05537 -0.00001 0.00000 -0.00001 -0.00001 2.05536 R24 2.06366 -0.00001 -0.00001 -0.00001 -0.00002 2.06364 R25 2.05451 -0.00001 0.00000 -0.00001 -0.00001 2.05450 R26 2.06305 -0.00001 0.00000 -0.00001 -0.00001 2.06304 R27 2.06386 -0.00001 -0.00001 -0.00001 -0.00002 2.06384 R28 2.06263 -0.00001 -0.00001 -0.00001 -0.00002 2.06262 R29 2.06148 -0.00001 -0.00001 -0.00001 -0.00002 2.06146 R30 1.81277 0.00001 0.00000 0.00001 0.00001 1.81278 A1 1.80672 0.00000 -0.00002 -0.00001 -0.00002 1.80669 A2 1.90442 0.00000 -0.00001 -0.00001 -0.00001 1.90441 A3 1.91894 0.00000 0.00002 0.00003 0.00004 1.91899 A4 1.93683 0.00000 -0.00003 -0.00003 -0.00006 1.93677 A5 1.99892 0.00000 0.00001 0.00003 0.00005 1.99897 A6 1.89521 0.00000 0.00001 -0.00001 0.00000 1.89521 A7 1.86027 0.00000 0.00002 -0.00003 -0.00001 1.86027 A8 1.76519 0.00001 0.00002 0.00002 0.00004 1.76523 A9 1.98102 -0.00001 -0.00006 0.00000 -0.00006 1.98095 A10 1.78194 0.00000 0.00001 0.00001 0.00002 1.78196 A11 1.99397 0.00000 0.00001 0.00002 0.00003 1.99400 A12 2.05395 0.00000 0.00001 -0.00002 -0.00001 2.05394 A13 1.81523 0.00000 -0.00001 0.00000 0.00000 1.81522 A14 1.93145 0.00000 0.00004 -0.00001 0.00003 1.93149 A15 1.92391 0.00000 0.00002 0.00001 0.00003 1.92394 A16 1.96825 0.00000 0.00001 0.00000 0.00001 1.96826 A17 1.94986 0.00000 0.00000 0.00001 0.00001 1.94986 A18 1.87567 0.00000 -0.00005 -0.00002 -0.00007 1.87561 A19 1.79230 0.00000 -0.00001 0.00000 -0.00001 1.79228 A20 1.96215 0.00000 0.00001 -0.00001 0.00000 1.96215 A21 1.94813 0.00000 -0.00002 0.00000 -0.00002 1.94811 A22 1.94472 0.00000 0.00005 0.00000 0.00004 1.94477 A23 1.94508 0.00000 0.00001 0.00000 0.00001 1.94509 A24 1.87276 0.00000 -0.00003 0.00001 -0.00002 1.87274 A25 1.86439 0.00000 0.00002 0.00000 0.00002 1.86440 A26 1.78908 0.00000 0.00001 -0.00001 0.00000 1.78908 A27 1.99573 0.00000 -0.00001 0.00000 -0.00001 1.99573 A28 1.78728 0.00000 -0.00001 0.00000 0.00000 1.78727 A29 1.99522 0.00000 -0.00004 0.00000 -0.00004 1.99517 A30 2.00817 0.00000 0.00003 0.00001 0.00004 2.00821 A31 1.80079 0.00000 -0.00001 0.00001 0.00000 1.80080 A32 1.92008 0.00000 0.00004 0.00001 0.00006 1.92014 A33 1.95105 0.00000 0.00004 -0.00002 0.00002 1.95107 A34 1.95019 0.00000 -0.00003 0.00001 -0.00002 1.95017 A35 1.95939 0.00000 0.00000 -0.00001 -0.00001 1.95938 A36 1.88258 0.00000 -0.00004 0.00000 -0.00005 1.88253 A37 1.63200 0.00000 -0.00002 -0.00001 -0.00002 1.63198 A38 2.00525 0.00001 0.00006 0.00001 0.00006 2.00532 A39 1.98244 0.00000 -0.00005 0.00003 -0.00002 1.98242 A40 1.98560 0.00000 -0.00007 0.00000 -0.00007 1.98553 A41 1.98914 0.00001 0.00009 -0.00001 0.00008 1.98922 A42 1.86729 -0.00001 -0.00001 -0.00002 -0.00003 1.86726 A43 1.91376 0.00000 -0.00004 -0.00001 -0.00005 1.91371 A44 1.92725 0.00001 0.00006 0.00001 0.00007 1.92732 A45 1.99083 0.00000 0.00003 0.00000 0.00003 1.99086 A46 1.87183 0.00000 0.00001 0.00000 0.00001 1.87184 A47 1.87509 0.00000 -0.00002 0.00001 -0.00001 1.87508 A48 1.88066 -0.00001 -0.00004 -0.00001 -0.00005 1.88061 A49 1.91814 0.00001 0.00008 0.00000 0.00008 1.91822 A50 1.98122 0.00000 0.00002 -0.00001 0.00001 1.98123 A51 1.92491 0.00000 -0.00005 0.00002 -0.00003 1.92488 A52 1.88160 -0.00001 -0.00003 0.00000 -0.00004 1.88156 A53 1.87436 0.00000 0.00001 -0.00001 0.00000 1.87436 A54 1.87996 0.00000 -0.00002 -0.00001 -0.00003 1.87993 A55 1.94359 0.00000 -0.00001 -0.00002 -0.00003 1.94356 A56 1.93917 0.00000 0.00005 -0.00001 0.00004 1.93920 A57 1.92130 0.00000 -0.00003 0.00001 -0.00002 1.92129 A58 1.88932 0.00000 -0.00002 0.00001 -0.00001 1.88930 A59 1.88278 0.00000 0.00002 0.00001 0.00003 1.88281 A60 1.88573 0.00000 -0.00001 0.00001 -0.00001 1.88573 A61 1.89650 0.00001 0.00002 0.00003 0.00005 1.89655 D1 1.20712 0.00001 0.00002 0.00003 0.00005 1.20717 D2 -0.64905 0.00000 0.00000 0.00002 0.00002 -0.64903 D3 -2.86579 0.00000 0.00001 0.00003 0.00004 -2.86575 D4 -3.01268 0.00000 -0.00002 -0.00001 -0.00003 -3.01271 D5 1.41434 0.00000 -0.00004 -0.00002 -0.00006 1.41428 D6 -0.80240 0.00000 -0.00003 -0.00001 -0.00004 -0.80244 D7 -0.93589 0.00000 0.00001 -0.00002 -0.00001 -0.93590 D8 -2.79206 0.00000 -0.00002 -0.00003 -0.00004 -2.79210 D9 1.27439 0.00000 -0.00001 -0.00002 -0.00002 1.27437 D10 0.03969 0.00000 -0.00002 -0.00002 -0.00004 0.03965 D11 -2.04330 0.00000 0.00001 -0.00005 -0.00004 -2.04335 D12 2.14876 0.00000 0.00000 -0.00004 -0.00004 2.14872 D13 -2.00106 0.00000 0.00001 0.00001 0.00002 -2.00104 D14 2.19913 0.00000 0.00003 -0.00002 0.00001 2.19914 D15 0.10801 0.00000 0.00003 -0.00001 0.00002 0.10803 D16 2.12878 0.00000 0.00000 0.00002 0.00002 2.12880 D17 0.04578 0.00000 0.00002 -0.00001 0.00002 0.04580 D18 -2.04534 0.00000 0.00002 0.00000 0.00002 -2.04532 D19 -3.00848 0.00000 -0.00050 -0.00022 -0.00072 -3.00920 D20 1.24947 0.00000 -0.00050 -0.00025 -0.00075 1.24873 D21 -0.92606 0.00000 -0.00049 -0.00022 -0.00071 -0.92677 D22 -1.26258 -0.00001 -0.00002 -0.00003 -0.00006 -1.26264 D23 0.85557 0.00000 0.00000 -0.00003 -0.00003 0.85554 D24 2.92807 -0.00001 -0.00002 -0.00005 -0.00007 2.92799 D25 0.58158 0.00000 0.00001 -0.00001 0.00000 0.58157 D26 2.69973 0.00000 0.00004 -0.00001 0.00002 2.69975 D27 -1.51096 0.00000 0.00001 -0.00003 -0.00002 -1.51098 D28 2.81809 0.00000 0.00003 -0.00002 0.00001 2.81811 D29 -1.34694 0.00000 0.00006 -0.00002 0.00004 -1.34690 D30 0.72556 0.00000 0.00003 -0.00004 -0.00001 0.72555 D31 0.97791 0.00000 0.00002 -0.00002 0.00000 0.97791 D32 -1.08620 0.00000 0.00009 -0.00002 0.00007 -1.08613 D33 3.03898 0.00001 0.00010 -0.00002 0.00008 3.03905 D34 -0.93952 0.00000 -0.00001 0.00000 -0.00001 -0.93953 D35 -3.00364 0.00000 0.00006 0.00000 0.00006 -3.00358 D36 1.12154 0.00000 0.00007 -0.00001 0.00006 1.12161 D37 -3.13732 0.00000 -0.00004 -0.00001 -0.00005 -3.13737 D38 1.08175 0.00000 0.00003 -0.00002 0.00002 1.08177 D39 -1.07626 0.00000 0.00004 -0.00002 0.00002 -1.07623 D40 1.04407 0.00000 0.00036 -0.00004 0.00031 1.04438 D41 -3.13152 0.00000 0.00036 -0.00006 0.00030 -3.13122 D42 -1.04330 0.00000 0.00035 -0.00005 0.00031 -1.04299 D43 -3.10114 0.00000 0.00034 -0.00006 0.00028 -3.10086 D44 -0.99354 0.00000 0.00034 -0.00008 0.00027 -0.99327 D45 1.09468 0.00000 0.00034 -0.00007 0.00027 1.09495 D46 -1.01153 0.00000 0.00037 -0.00006 0.00032 -1.01121 D47 1.09607 0.00000 0.00037 -0.00007 0.00030 1.09638 D48 -3.09889 0.00000 0.00037 -0.00006 0.00031 -3.09859 D49 0.03349 0.00000 0.00000 0.00002 0.00002 0.03351 D50 2.12554 0.00000 0.00005 0.00002 0.00006 2.12560 D51 -2.05212 0.00000 0.00001 0.00002 0.00003 -2.05210 D52 -2.05993 0.00000 -0.00005 0.00003 -0.00002 -2.05995 D53 0.03212 0.00000 0.00000 0.00002 0.00002 0.03214 D54 2.13764 0.00000 -0.00004 0.00003 -0.00002 2.13763 D55 2.10836 0.00000 0.00001 0.00004 0.00006 2.10842 D56 -2.08277 0.00000 0.00007 0.00003 0.00010 -2.08267 D57 0.02275 0.00000 0.00002 0.00004 0.00006 0.02281 D58 1.22875 0.00000 0.00000 -0.00002 -0.00003 1.22872 D59 -0.64350 0.00000 -0.00001 -0.00002 -0.00003 -0.64353 D60 -2.82884 0.00000 -0.00005 -0.00003 -0.00008 -2.82892 D61 -0.87535 0.00000 -0.00003 -0.00002 -0.00004 -0.87539 D62 -2.74760 0.00000 -0.00004 -0.00001 -0.00005 -2.74764 D63 1.35025 0.00000 -0.00007 -0.00002 -0.00009 1.35016 D64 -2.96671 0.00000 -0.00003 -0.00002 -0.00005 -2.96676 D65 1.44423 0.00000 -0.00004 -0.00002 -0.00006 1.44417 D66 -0.74111 0.00000 -0.00007 -0.00003 -0.00010 -0.74121 D67 -1.28418 0.00000 0.00001 0.00002 0.00003 -1.28415 D68 0.77788 0.00000 0.00004 0.00005 0.00009 0.77797 D69 2.89563 0.00000 -0.00004 0.00005 0.00000 2.89563 D70 0.58935 0.00000 0.00003 0.00001 0.00004 0.58939 D71 2.65141 0.00000 0.00006 0.00004 0.00009 2.65151 D72 -1.51403 0.00000 -0.00002 0.00003 0.00001 -1.51401 D73 2.77311 0.00000 0.00003 0.00002 0.00006 2.77316 D74 -1.44802 0.00000 0.00006 0.00005 0.00012 -1.44790 D75 0.66973 0.00000 -0.00001 0.00005 0.00003 0.66976 D76 0.97133 0.00000 0.00001 0.00001 0.00002 0.97135 D77 3.05166 0.00000 0.00005 0.00001 0.00006 3.05172 D78 -1.08416 0.00000 0.00005 -0.00002 0.00003 -1.08413 D79 -0.95948 0.00000 -0.00001 0.00001 0.00000 -0.95948 D80 1.12085 0.00000 0.00002 0.00002 0.00004 1.12088 D81 -3.01498 0.00000 0.00003 -0.00002 0.00001 -3.01497 D82 -3.13469 0.00000 0.00002 0.00001 0.00003 -3.13466 D83 -1.05436 0.00000 0.00006 0.00001 0.00007 -1.05429 D84 1.09300 0.00000 0.00007 -0.00002 0.00004 1.09304 D85 3.08154 0.00000 -0.00029 -0.00002 -0.00031 3.08123 D86 -1.14278 0.00000 -0.00026 -0.00002 -0.00028 -1.14306 D87 0.97798 0.00000 -0.00025 -0.00003 -0.00027 0.97771 D88 1.22901 0.00000 -0.00026 -0.00002 -0.00028 1.22874 D89 -2.99530 0.00000 -0.00023 -0.00002 -0.00025 -2.99555 D90 -0.87454 0.00000 -0.00022 -0.00002 -0.00024 -0.87478 D91 -0.98363 0.00000 -0.00032 0.00001 -0.00031 -0.98394 D92 1.07524 0.00000 -0.00029 0.00001 -0.00028 1.07496 D93 -3.08718 0.00000 -0.00028 0.00000 -0.00028 -3.08746 D94 -2.95015 0.00000 -0.00023 0.00004 -0.00019 -2.95033 D95 -0.84157 0.00000 -0.00021 0.00004 -0.00017 -0.84174 D96 1.26981 0.00000 -0.00026 0.00004 -0.00022 1.26959 D97 -1.10892 0.00000 -0.00023 0.00005 -0.00018 -1.10911 D98 0.99965 0.00000 -0.00021 0.00004 -0.00017 0.99948 D99 3.11103 0.00000 -0.00026 0.00004 -0.00022 3.11081 D100 1.10161 0.00000 -0.00027 0.00003 -0.00023 1.10138 D101 -3.07300 0.00000 -0.00024 0.00002 -0.00022 -3.07322 D102 -0.96162 0.00000 -0.00029 0.00002 -0.00027 -0.96189 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-1.000671D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5386 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5519 -DE/DX = 0.0 ! ! R3 R(1,27) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,28) 1.4186 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5578 -DE/DX = 0.0 ! ! R7 R(2,23) 1.5122 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5514 -DE/DX = 0.0 ! ! R9 R(3,21) 1.0869 -DE/DX = 0.0 ! ! R10 R(3,22) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,5) 1.537 -DE/DX = 0.0 ! ! R12 R(4,19) 1.0893 -DE/DX = 0.0 ! ! R13 R(4,20) 1.0891 -DE/DX = 0.0 ! ! R14 R(5,6) 1.538 -DE/DX = 0.0 ! ! R15 R(5,9) 1.5489 -DE/DX = 0.0 ! ! R16 R(5,18) 1.0899 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0903 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0894 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5296 -DE/DX = 0.0 ! ! R20 R(9,14) 1.5273 -DE/DX = 0.0 ! ! R21 R(10,11) 1.0918 -DE/DX = 0.0 ! ! R22 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R23 R(10,13) 1.0877 -DE/DX = 0.0 ! ! R24 R(14,15) 1.092 -DE/DX = 0.0 ! ! R25 R(14,16) 1.0872 -DE/DX = 0.0 ! ! R26 R(14,17) 1.0917 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0921 -DE/DX = 0.0 ! ! R28 R(23,25) 1.0915 -DE/DX = 0.0 ! ! R29 R(23,26) 1.0909 -DE/DX = 0.0 ! ! R30 R(28,29) 0.9593 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5174 -DE/DX = 0.0 ! ! A2 A(2,1,27) 109.1154 -DE/DX = 0.0 ! ! A3 A(2,1,28) 109.9474 -DE/DX = 0.0 ! ! A4 A(6,1,27) 110.9722 -DE/DX = 0.0 ! ! A5 A(6,1,28) 114.5297 -DE/DX = 0.0 ! ! A6 A(27,1,28) 108.5876 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.5857 -DE/DX = 0.0 ! ! A8 A(1,2,9) 101.1377 -DE/DX = 0.0 ! ! A9 A(1,2,23) 113.504 -DE/DX = 0.0 ! ! A10 A(3,2,9) 102.0978 -DE/DX = 0.0 ! ! A11 A(3,2,23) 114.2461 -DE/DX = 0.0 ! ! A12 A(9,2,23) 117.6825 -DE/DX = 0.0 ! ! A13 A(2,3,4) 104.0049 -DE/DX = 0.0 ! ! A14 A(2,3,21) 110.6642 -DE/DX = 0.0 ! ! A15 A(2,3,22) 110.2318 -DE/DX = 0.0 ! ! A16 A(4,3,21) 112.7725 -DE/DX = 0.0 ! ! A17 A(4,3,22) 111.7187 -DE/DX = 0.0 ! ! A18 A(21,3,22) 107.4682 -DE/DX = 0.0 ! ! A19 A(3,4,5) 102.6911 -DE/DX = 0.0 ! ! A20 A(3,4,19) 112.4227 -DE/DX = 0.0 ! ! A21 A(3,4,20) 111.6195 -DE/DX = 0.0 ! ! A22 A(5,4,19) 111.4245 -DE/DX = 0.0 ! ! A23 A(5,4,20) 111.4451 -DE/DX = 0.0 ! ! A24 A(19,4,20) 107.3015 -DE/DX = 0.0 ! ! A25 A(4,5,6) 106.8215 -DE/DX = 0.0 ! ! A26 A(4,5,9) 102.5067 -DE/DX = 0.0 ! ! A27 A(4,5,18) 114.3471 -DE/DX = 0.0 ! ! A28 A(6,5,9) 102.4034 -DE/DX = 0.0 ! ! A29 A(6,5,18) 114.3175 -DE/DX = 0.0 ! ! A30 A(9,5,18) 115.0597 -DE/DX = 0.0 ! ! A31 A(1,6,5) 103.1777 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.0126 -DE/DX = 0.0 ! ! A33 A(1,6,8) 111.7867 -DE/DX = 0.0 ! ! A34 A(5,6,7) 111.7378 -DE/DX = 0.0 ! ! A35 A(5,6,8) 112.2648 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.8639 -DE/DX = 0.0 ! ! A37 A(2,9,5) 93.5068 -DE/DX = 0.0 ! ! A38 A(2,9,10) 114.8926 -DE/DX = 0.0 ! ! A39 A(2,9,14) 113.5852 -DE/DX = 0.0 ! ! A40 A(5,9,10) 113.7662 -DE/DX = 0.0 ! ! A41 A(5,9,14) 113.9694 -DE/DX = 0.0 ! ! A42 A(10,9,14) 106.988 -DE/DX = 0.0 ! ! A43 A(9,10,11) 109.6501 -DE/DX = 0.0 ! ! A44 A(9,10,12) 110.4233 -DE/DX = 0.0 ! ! A45 A(9,10,13) 114.0663 -DE/DX = 0.0 ! ! A46 A(11,10,12) 107.2481 -DE/DX = 0.0 ! ! A47 A(11,10,13) 107.4348 -DE/DX = 0.0 ! ! A48 A(12,10,13) 107.7539 -DE/DX = 0.0 ! ! A49 A(9,14,15) 109.9011 -DE/DX = 0.0 ! ! A50 A(9,14,16) 113.5158 -DE/DX = 0.0 ! ! A51 A(9,14,17) 110.2894 -DE/DX = 0.0 ! ! A52 A(15,14,16) 107.8075 -DE/DX = 0.0 ! ! A53 A(15,14,17) 107.3927 -DE/DX = 0.0 ! ! A54 A(16,14,17) 107.7136 -DE/DX = 0.0 ! ! A55 A(2,23,24) 111.3596 -DE/DX = 0.0 ! ! A56 A(2,23,25) 111.106 -DE/DX = 0.0 ! ! A57 A(2,23,26) 110.0826 -DE/DX = 0.0 ! ! A58 A(24,23,25) 108.2498 -DE/DX = 0.0 ! ! A59 A(24,23,26) 107.8752 -DE/DX = 0.0 ! ! A60 A(25,23,26) 108.0445 -DE/DX = 0.0 ! ! A61 A(1,28,29) 108.6615 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 69.1627 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -37.1879 -DE/DX = 0.0 ! ! D3 D(6,1,2,23) -164.1975 -DE/DX = 0.0 ! ! D4 D(27,1,2,3) -172.6138 -DE/DX = 0.0 ! ! D5 D(27,1,2,9) 81.0356 -DE/DX = 0.0 ! ! D6 D(27,1,2,23) -45.974 -DE/DX = 0.0 ! ! D7 D(28,1,2,3) -53.6227 -DE/DX = 0.0 ! ! D8 D(28,1,2,9) -159.9734 -DE/DX = 0.0 ! ! D9 D(28,1,2,23) 73.0171 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 2.2742 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -117.0728 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 123.1149 -DE/DX = 0.0 ! ! D13 D(27,1,6,5) -114.6521 -DE/DX = 0.0 ! ! D14 D(27,1,6,7) 126.001 -DE/DX = 0.0 ! ! D15 D(27,1,6,8) 6.1886 -DE/DX = 0.0 ! ! D16 D(28,1,6,5) 121.97 -DE/DX = 0.0 ! ! D17 D(28,1,6,7) 2.623 -DE/DX = 0.0 ! ! D18 D(28,1,6,8) -117.1893 -DE/DX = 0.0 ! ! D19 D(2,1,28,29) -172.3733 -DE/DX = 0.0 ! ! D20 D(6,1,28,29) 71.5896 -DE/DX = 0.0 ! ! D21 D(27,1,28,29) -53.0592 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -72.3405 -DE/DX = 0.0 ! ! D23 D(1,2,3,21) 49.0207 -DE/DX = 0.0 ! ! D24 D(1,2,3,22) 167.7659 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 33.322 -DE/DX = 0.0 ! ! D26 D(9,2,3,21) 154.6832 -DE/DX = 0.0 ! ! D27 D(9,2,3,22) -86.5716 -DE/DX = 0.0 ! ! D28 D(23,2,3,4) 161.4649 -DE/DX = 0.0 ! ! D29 D(23,2,3,21) -77.1739 -DE/DX = 0.0 ! ! D30 D(23,2,3,22) 41.5713 -DE/DX = 0.0 ! ! D31 D(1,2,9,5) 56.0301 -DE/DX = 0.0 ! ! D32 D(1,2,9,10) -62.2349 -DE/DX = 0.0 ! ! D33 D(1,2,9,14) 174.1205 -DE/DX = 0.0 ! ! D34 D(3,2,9,5) -53.8307 -DE/DX = 0.0 ! ! D35 D(3,2,9,10) -172.0957 -DE/DX = 0.0 ! ! D36 D(3,2,9,14) 64.2597 -DE/DX = 0.0 ! ! D37 D(23,2,9,5) -179.7553 -DE/DX = 0.0 ! ! D38 D(23,2,9,10) 61.9797 -DE/DX = 0.0 ! ! D39 D(23,2,9,14) -61.6649 -DE/DX = 0.0 ! ! D40 D(1,2,23,24) 59.8205 -DE/DX = 0.0 ! ! D41 D(1,2,23,25) -179.423 -DE/DX = 0.0 ! ! D42 D(1,2,23,26) -59.7768 -DE/DX = 0.0 ! ! D43 D(3,2,23,24) -177.6821 -DE/DX = 0.0 ! ! D44 D(3,2,23,25) -56.9256 -DE/DX = 0.0 ! ! D45 D(3,2,23,26) 62.7206 -DE/DX = 0.0 ! ! D46 D(9,2,23,24) -57.9562 -DE/DX = 0.0 ! ! D47 D(9,2,23,25) 62.8003 -DE/DX = 0.0 ! ! D48 D(9,2,23,26) -177.5535 -DE/DX = 0.0 ! ! D49 D(2,3,4,5) 1.9187 -DE/DX = 0.0 ! ! D50 D(2,3,4,19) 121.7845 -DE/DX = 0.0 ! ! D51 D(2,3,4,20) -117.578 -DE/DX = 0.0 ! ! D52 D(21,3,4,5) -118.0253 -DE/DX = 0.0 ! ! D53 D(21,3,4,19) 1.8404 -DE/DX = 0.0 ! ! D54 D(21,3,4,20) 122.4779 -DE/DX = 0.0 ! ! D55 D(22,3,4,5) 120.8001 -DE/DX = 0.0 ! ! D56 D(22,3,4,19) -119.3341 -DE/DX = 0.0 ! ! D57 D(22,3,4,20) 1.3034 -DE/DX = 0.0 ! ! D58 D(3,4,5,6) 70.402 -DE/DX = 0.0 ! ! D59 D(3,4,5,9) -36.8701 -DE/DX = 0.0 ! ! D60 D(3,4,5,18) -162.0807 -DE/DX = 0.0 ! ! D61 D(19,4,5,6) -50.1537 -DE/DX = 0.0 ! ! D62 D(19,4,5,9) -157.4258 -DE/DX = 0.0 ! ! D63 D(19,4,5,18) 77.3636 -DE/DX = 0.0 ! ! D64 D(20,4,5,6) -169.9798 -DE/DX = 0.0 ! ! D65 D(20,4,5,9) 82.7481 -DE/DX = 0.0 ! ! D66 D(20,4,5,18) -42.4626 -DE/DX = 0.0 ! ! D67 D(4,5,6,1) -73.5781 -DE/DX = 0.0 ! ! D68 D(4,5,6,7) 44.5694 -DE/DX = 0.0 ! ! D69 D(4,5,6,8) 165.9073 -DE/DX = 0.0 ! ! D70 D(9,5,6,1) 33.7673 -DE/DX = 0.0 ! ! D71 D(9,5,6,7) 151.9148 -DE/DX = 0.0 ! ! D72 D(9,5,6,8) -86.7473 -DE/DX = 0.0 ! ! D73 D(18,5,6,1) 158.8873 -DE/DX = 0.0 ! ! D74 D(18,5,6,7) -82.9652 -DE/DX = 0.0 ! ! D75 D(18,5,6,8) 38.3726 -DE/DX = 0.0 ! ! D76 D(4,5,9,2) 55.6532 -DE/DX = 0.0 ! ! D77 D(4,5,9,10) 174.8473 -DE/DX = 0.0 ! ! D78 D(4,5,9,14) -62.1179 -DE/DX = 0.0 ! ! D79 D(6,5,9,2) -54.9744 -DE/DX = 0.0 ! ! D80 D(6,5,9,10) 64.2197 -DE/DX = 0.0 ! ! D81 D(6,5,9,14) -172.7455 -DE/DX = 0.0 ! ! D82 D(18,5,9,2) -179.6048 -DE/DX = 0.0 ! ! D83 D(18,5,9,10) -60.4106 -DE/DX = 0.0 ! ! D84 D(18,5,9,14) 62.6242 -DE/DX = 0.0 ! ! D85 D(2,9,10,11) 176.559 -DE/DX = 0.0 ! ! D86 D(2,9,10,12) -65.4766 -DE/DX = 0.0 ! ! D87 D(2,9,10,13) 56.0343 -DE/DX = 0.0 ! ! D88 D(5,9,10,11) 70.4173 -DE/DX = 0.0 ! ! D89 D(5,9,10,12) -171.6183 -DE/DX = 0.0 ! ! D90 D(5,9,10,13) -50.1074 -DE/DX = 0.0 ! ! D91 D(14,9,10,11) -56.3576 -DE/DX = 0.0 ! ! D92 D(14,9,10,12) 61.6068 -DE/DX = 0.0 ! ! D93 D(14,9,10,13) -176.8823 -DE/DX = 0.0 ! ! D94 D(2,9,14,15) -169.0309 -DE/DX = 0.0 ! ! D95 D(2,9,14,16) -48.2184 -DE/DX = 0.0 ! ! D96 D(2,9,14,17) 72.7548 -DE/DX = 0.0 ! ! D97 D(5,9,14,15) -63.5367 -DE/DX = 0.0 ! ! D98 D(5,9,14,16) 57.2758 -DE/DX = 0.0 ! ! D99 D(5,9,14,17) 178.249 -DE/DX = 0.0 ! ! D100 D(10,9,14,15) 63.1177 -DE/DX = 0.0 ! ! D101 D(10,9,14,16) -176.0699 -DE/DX = 0.0 ! ! D102 D(10,9,14,17) -55.0966 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018773 -0.007040 0.024552 2 6 0 -0.012088 0.002429 1.563067 3 6 0 1.468127 -0.019209 1.997146 4 6 0 1.933211 -1.463444 1.673532 5 6 0 0.678263 -2.089354 1.044550 6 6 0 0.493142 -1.428143 -0.331687 7 1 0 1.434928 -1.359730 -0.876772 8 1 0 -0.216482 -1.968532 -0.957143 9 6 0 -0.465105 -1.455019 1.874922 10 6 0 -1.864468 -1.815534 1.373380 11 1 0 -2.069613 -2.867385 1.582105 12 1 0 -2.620331 -1.227983 1.898113 13 1 0 -2.006499 -1.661354 0.306117 14 6 0 -0.420037 -1.804169 3.361046 15 1 0 -0.557598 -2.879241 3.494656 16 1 0 0.513441 -1.525865 3.843922 17 1 0 -1.231271 -1.302835 3.892477 18 1 0 0.682735 -3.179056 1.021994 19 1 0 2.776266 -1.483788 0.984006 20 1 0 2.237011 -1.998097 2.572460 21 1 0 2.036333 0.735979 1.460334 22 1 0 1.552230 0.202723 3.060650 23 6 0 -0.818621 1.132301 2.162712 24 1 0 -1.865858 1.079207 1.857322 25 1 0 -0.778920 1.107924 3.253216 26 1 0 -0.421535 2.092856 1.831511 27 1 0 -1.042950 0.140481 -0.330119 28 8 0 0.787563 1.050435 -0.469444 29 1 0 0.676116 1.102768 -1.420787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538559 0.000000 3 C 2.470252 1.542702 0.000000 4 C 2.941172 2.438273 1.551401 0.000000 5 C 2.421216 2.262962 2.411809 1.536970 0.000000 6 C 1.551933 2.427320 2.891219 2.468997 1.538017 7 H 2.180689 3.146768 3.171357 2.600595 2.190062 8 H 2.202332 3.205920 3.919896 3.434639 2.195891 9 C 2.391595 1.557765 2.411198 2.406772 1.548932 10 C 2.914889 2.602361 3.836933 3.825758 2.578485 11 H 3.848830 3.531233 4.560698 4.242877 2.906048 12 H 3.430604 2.903292 4.264555 4.565154 3.514435 13 H 2.601363 2.885442 4.198719 4.174962 2.817164 14 C 3.810890 2.581269 2.934531 2.915746 2.579486 15 H 4.536683 3.511785 3.811283 3.394864 2.855572 16 H 4.144595 2.795382 2.567494 2.594271 2.860275 17 H 4.255594 2.935348 3.539311 3.868263 3.517899 18 H 3.398337 3.301119 3.398881 2.220702 1.089945 19 H 3.303570 3.212331 2.209677 1.089313 2.184490 20 H 3.942677 3.174811 2.199583 1.089137 2.184613 21 H 2.614767 2.178228 1.086892 2.212137 3.162236 22 H 3.424900 2.174847 1.089665 2.201217 3.175231 23 C 2.551389 1.512178 2.565659 3.814417 3.724246 24 H 2.819699 2.163909 3.513051 4.575127 4.144023 25 H 3.499320 2.160267 2.810224 4.057461 4.150201 26 H 2.799443 2.146997 2.838851 4.268145 4.395423 27 H 1.093844 2.160067 3.427414 3.929979 3.134398 28 O 1.418612 2.422573 2.773332 3.496347 3.487463 29 H 1.950269 3.253883 3.683528 4.211953 4.033303 6 7 8 9 10 6 C 0.000000 7 H 1.090303 0.000000 8 H 1.089395 1.761890 0.000000 9 C 2.405843 3.345300 2.888962 0.000000 10 C 2.935242 4.019572 2.858427 1.529618 0.000000 11 H 3.507382 4.538823 3.269528 2.157537 1.091806 12 H 3.834812 4.915534 3.805179 2.167275 1.091737 13 H 2.590248 3.651524 2.212316 2.208986 1.087656 14 C 3.822508 4.647314 4.326107 1.527253 2.457097 15 H 4.225001 5.038696 4.556781 2.158819 2.709094 16 H 4.176802 4.812660 4.876368 2.199894 3.441211 17 H 4.564302 5.464210 4.999176 2.163492 2.647574 18 H 2.221282 2.735152 2.488161 2.239939 2.910482 19 H 2.635678 2.297188 3.599941 3.361704 4.668841 20 H 3.435112 3.598340 4.298674 2.843049 4.277061 21 H 3.205651 3.196208 4.270099 3.351052 4.661976 22 H 3.910158 4.237725 4.897484 2.867699 4.312083 23 C 3.807705 4.530692 4.439733 2.627170 3.225922 24 H 4.079638 4.931417 4.464344 2.895638 2.934915 25 H 4.571794 5.295965 5.244811 2.926918 3.641264 26 H 4.232433 4.764620 4.930873 3.548408 4.191355 27 H 2.195487 2.947770 2.350350 2.782397 2.720808 28 O 2.499801 2.528615 3.218713 3.652742 4.317759 29 H 2.761364 2.633562 3.231808 4.325085 4.772675 11 12 13 14 15 11 H 0.000000 12 H 1.758065 0.000000 13 H 1.756884 1.760413 0.000000 14 C 2.648803 2.704341 3.445265 0.000000 15 H 2.438068 3.087145 3.708011 1.092041 0.000000 16 H 3.686144 3.700734 4.345633 1.087200 1.760891 17 H 2.913495 2.431579 3.686664 1.091721 1.759872 18 H 2.826001 3.935037 3.169839 2.928751 2.782511 19 H 5.074900 5.479443 4.833829 3.996163 4.400603 20 H 4.503718 4.964030 4.822560 2.778378 3.071922 21 H 5.464234 5.072802 4.839825 4.012333 4.892520 22 H 4.972866 4.561652 4.871015 2.829786 3.760084 23 C 4.230789 2.981126 3.558442 3.196519 4.234935 24 H 3.961420 2.427760 3.152252 3.558854 4.479030 25 H 4.501286 3.268571 4.226256 2.936105 4.000595 26 H 5.232815 3.983354 4.351210 4.186441 5.244646 27 H 3.709164 3.053825 2.140054 4.218340 4.897263 28 O 5.265132 4.733947 3.970147 4.927445 5.741593 29 H 5.684937 5.226286 4.221254 5.702435 6.445155 16 17 18 19 20 16 H 0.000000 17 H 1.759579 0.000000 18 H 3.274901 3.927250 0.000000 19 H 3.647091 4.955028 2.694114 0.000000 20 H 2.193243 3.775555 2.492866 1.754564 0.000000 21 H 3.621689 4.555142 4.165557 2.387835 2.958423 22 H 2.163473 3.272081 4.043336 2.941944 2.356027 23 C 3.415656 3.015336 4.705646 4.599618 4.393652 24 H 4.048956 3.196667 5.032485 5.374099 5.178297 25 H 2.992654 2.534765 5.049057 4.950316 4.382537 26 H 4.244894 4.053883 5.446814 4.872020 4.934852 27 H 4.756226 4.466424 3.978131 4.353342 4.874077 28 O 5.031659 5.351628 4.485975 3.534083 4.543965 29 H 5.886709 6.136434 4.929629 4.109006 5.291293 21 22 23 24 25 21 H 0.000000 22 H 1.754916 0.000000 23 C 2.966677 2.700249 0.000000 24 H 3.937321 3.728209 1.092147 0.000000 25 H 3.358336 2.508133 1.091498 1.769400 0.000000 26 H 2.831961 2.996520 1.090889 1.764715 1.766086 27 H 3.611416 4.270380 2.692255 2.518588 3.721014 28 O 2.319990 3.710107 3.084603 3.529208 4.039229 29 H 3.207114 4.654131 3.882857 4.148275 4.895249 26 27 28 29 26 H 0.000000 27 H 2.978350 0.000000 28 O 2.800527 2.048952 0.000000 29 H 3.572472 2.251830 0.959277 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 -1.266088 0.267528 0.683473 2 6 0 -0.189510 0.652928 -0.345901 3 6 0 -0.419875 -0.243014 -1.580465 4 6 0 0.051893 -1.646979 -1.118770 5 6 0 0.452452 -1.404117 0.345077 6 6 0 -0.848684 -1.159630 1.127872 7 1 0 -1.623968 -1.876620 0.856540 8 1 0 -0.699750 -1.220243 2.205335 9 6 0 1.079125 0.011348 0.290945 10 6 0 1.462801 0.568519 1.662836 11 1 0 2.321645 0.020042 2.054757 12 1 0 1.758386 1.616167 1.579449 13 1 0 0.669864 0.505668 2.404656 14 6 0 2.321188 0.106604 -0.592631 15 1 0 3.116009 -0.522015 -0.185631 16 1 0 2.146972 -0.201613 -1.620568 17 1 0 2.694142 1.132460 -0.612118 18 1 0 1.093277 -2.176782 0.769706 19 1 0 -0.734956 -2.396220 -1.196931 20 1 0 0.895964 -2.000906 -1.709107 21 1 0 -1.465584 -0.226821 -1.876375 22 1 0 0.164673 0.121317 -2.424820 23 6 0 -0.149961 2.133343 -0.651660 24 1 0 0.055558 2.719679 0.246537 25 1 0 0.618924 2.361360 -1.392061 26 1 0 -1.111255 2.459068 -1.051480 27 1 0 -1.225086 0.966848 1.523571 28 8 0 -2.552648 0.347249 0.091132 29 1 0 -3.213670 0.221430 0.774822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4949787 1.1280663 1.0579740 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.61749 -10.58018 -10.54076 -10.53500 -10.53137 Alpha occ. eigenvalues -- -10.52444 -10.52154 -10.52128 -10.51898 -10.51652 Alpha occ. eigenvalues -- -10.51622 -1.14396 -0.98255 -0.85766 -0.85058 Alpha occ. eigenvalues -- -0.83345 -0.76714 -0.75280 -0.71529 -0.68859 Alpha occ. eigenvalues -- -0.62529 -0.59321 -0.57278 -0.54898 -0.53950 Alpha occ. eigenvalues -- -0.51637 -0.50579 -0.47974 -0.47293 -0.46224 Alpha occ. eigenvalues -- -0.45160 -0.44927 -0.43871 -0.43481 -0.42274 Alpha occ. eigenvalues -- -0.40351 -0.38842 -0.38237 -0.36850 -0.36696 Alpha occ. eigenvalues -- -0.34292 -0.33765 -0.33071 Alpha virt. eigenvalues -- 0.05620 0.07316 0.08979 0.09391 0.09819 Alpha virt. eigenvalues -- 0.11198 0.12685 0.13087 0.13337 0.14251 Alpha virt. eigenvalues -- 0.14582 0.15602 0.16567 0.17076 0.18114 Alpha virt. eigenvalues -- 0.18872 0.19258 0.20015 0.21295 0.21492 Alpha virt. eigenvalues -- 0.21953 0.22346 0.23903 0.24746 0.24879 Alpha virt. eigenvalues -- 0.25914 0.26027 0.28156 0.30031 0.30151 Alpha virt. eigenvalues -- 0.30843 0.32318 0.33543 0.34889 0.36121 Alpha virt. eigenvalues -- 0.37040 0.38397 0.39162 0.39444 0.41644 Alpha virt. eigenvalues -- 0.42315 0.42494 0.43185 0.44898 0.45653 Alpha virt. eigenvalues -- 0.45905 0.46988 0.47371 0.47544 0.47728 Alpha virt. eigenvalues -- 0.48562 0.49051 0.49923 0.50152 0.50782 Alpha virt. eigenvalues -- 0.51046 0.51369 0.51864 0.52385 0.52506 Alpha virt. eigenvalues -- 0.53136 0.53691 0.54118 0.54896 0.55115 Alpha virt. eigenvalues -- 0.55738 0.56494 0.56889 0.57368 0.58368 Alpha virt. eigenvalues -- 0.59253 0.59848 0.61705 0.62410 0.63521 Alpha virt. eigenvalues -- 0.65579 0.67192 0.68533 0.69130 0.72576 Alpha virt. eigenvalues -- 0.73789 0.74255 0.77161 0.77433 0.78894 Alpha virt. eigenvalues -- 0.80263 0.82906 0.83947 0.84488 0.85243 Alpha virt. eigenvalues -- 0.86786 0.87418 0.88534 0.89959 0.92916 Alpha virt. eigenvalues -- 0.93256 0.94960 0.96124 0.97199 0.97583 Alpha virt. eigenvalues -- 0.98059 0.99035 1.00663 1.01679 1.03300 Alpha virt. eigenvalues -- 1.03532 1.04253 1.04631 1.05230 1.06299 Alpha virt. eigenvalues -- 1.06692 1.07085 1.08338 1.09016 1.10410 Alpha virt. eigenvalues -- 1.11714 1.11932 1.12790 1.14102 1.14324 Alpha virt. eigenvalues -- 1.14886 1.15207 1.16206 1.17027 1.17524 Alpha virt. eigenvalues -- 1.17844 1.18576 1.19973 1.20833 1.21570 Alpha virt. eigenvalues -- 1.22275 1.25274 1.25884 1.26139 1.26744 Alpha virt. eigenvalues -- 1.27483 1.28341 1.29137 1.30328 1.30687 Alpha virt. eigenvalues -- 1.31173 1.31606 1.32055 1.33201 1.33970 Alpha virt. eigenvalues -- 1.34307 1.35612 1.37243 1.37794 1.39113 Alpha virt. eigenvalues -- 1.39874 1.41088 1.42236 1.42897 1.43838 Alpha virt. eigenvalues -- 1.44200 1.44460 1.45954 1.47400 1.48593 Alpha virt. eigenvalues -- 1.49201 1.50951 1.51523 1.52042 1.52782 Alpha virt. eigenvalues -- 1.54852 1.55314 1.56494 1.57278 1.58585 Alpha virt. eigenvalues -- 1.59513 1.60294 1.60530 1.61464 1.62814 Alpha virt. eigenvalues -- 1.63116 1.65111 1.66815 1.67097 1.68396 Alpha virt. eigenvalues -- 1.70277 1.72134 1.73871 1.75502 1.76411 Alpha virt. eigenvalues -- 1.77764 1.79598 1.81909 1.84334 1.85802 Alpha virt. eigenvalues -- 1.88436 1.89791 1.92341 1.95811 1.97889 Alpha virt. eigenvalues -- 2.03884 2.06180 2.10774 2.17104 2.19329 Alpha virt. eigenvalues -- 2.20372 2.26676 2.29346 2.31350 2.32321 Alpha virt. eigenvalues -- 2.34626 2.38215 2.41490 2.43024 2.44238 Alpha virt. eigenvalues -- 2.44900 2.46263 2.47567 2.50133 2.52244 Alpha virt. eigenvalues -- 2.53563 2.54111 2.54738 2.55870 2.56971 Alpha virt. eigenvalues -- 2.58360 2.58579 2.60402 2.62486 2.62670 Alpha virt. eigenvalues -- 2.63702 2.63755 2.64517 2.66765 2.67487 Alpha virt. eigenvalues -- 2.69638 2.70609 2.71358 2.72086 2.73978 Alpha virt. eigenvalues -- 2.74717 2.75785 2.76543 2.78016 2.79187 Alpha virt. eigenvalues -- 2.79981 2.81721 2.82762 2.82907 2.83927 Alpha virt. eigenvalues -- 2.84480 2.85307 2.86288 2.87547 2.88407 Alpha virt. eigenvalues -- 2.88959 2.89110 2.90425 2.91595 2.94083 Alpha virt. eigenvalues -- 2.94617 2.95928 2.97376 2.98337 2.99067 Alpha virt. eigenvalues -- 3.00004 3.00863 3.01970 3.02400 3.02931 Alpha virt. eigenvalues -- 3.04421 3.04568 3.06413 3.06882 3.07612 Alpha virt. eigenvalues -- 3.07992 3.08585 3.09859 3.11112 3.11675 Alpha virt. eigenvalues -- 3.11942 3.13498 3.13731 3.13840 3.14528 Alpha virt. eigenvalues -- 3.14808 3.15575 3.17344 3.17860 3.18329 Alpha virt. eigenvalues -- 3.19008 3.20771 3.21455 3.22476 3.23958 Alpha virt. eigenvalues -- 3.24292 3.24816 3.25293 3.25845 3.27171 Alpha virt. eigenvalues -- 3.29092 3.29891 3.30843 3.31472 3.32353 Alpha virt. eigenvalues -- 3.33755 3.34548 3.35577 3.36395 3.38542 Alpha virt. eigenvalues -- 3.39550 3.40301 3.41758 3.42603 3.43002 Alpha virt. eigenvalues -- 3.43396 3.44716 3.45708 3.46041 3.47389 Alpha virt. eigenvalues -- 3.47653 3.48826 3.48924 3.49604 3.50567 Alpha virt. eigenvalues -- 3.51005 3.52192 3.52437 3.53777 3.54868 Alpha virt. eigenvalues -- 3.55438 3.56641 3.57131 3.58117 3.59738 Alpha virt. eigenvalues -- 3.59794 3.61003 3.61244 3.62154 3.63313 Alpha virt. eigenvalues -- 3.64180 3.65364 3.66683 3.67726 3.68745 Alpha virt. eigenvalues -- 3.68892 3.69442 3.70837 3.72772 3.73601 Alpha virt. eigenvalues -- 3.73901 3.74860 3.75211 3.76422 3.77291 Alpha virt. eigenvalues -- 3.78092 3.79050 3.80136 3.81209 3.81677 Alpha virt. eigenvalues -- 3.82282 3.83474 3.84617 3.85046 3.87277 Alpha virt. eigenvalues -- 3.87803 3.89117 3.90718 3.92463 3.92686 Alpha virt. eigenvalues -- 3.93560 3.94584 3.95183 3.96571 3.97508 Alpha virt. eigenvalues -- 3.98504 3.99292 4.00478 4.00798 4.02210 Alpha virt. eigenvalues -- 4.03739 4.04242 4.05344 4.06419 4.07935 Alpha virt. eigenvalues -- 4.08334 4.09419 4.10175 4.10605 4.10848 Alpha virt. eigenvalues -- 4.12156 4.12549 4.13487 4.14489 4.15247 Alpha virt. eigenvalues -- 4.15907 4.16450 4.17239 4.18252 4.18938 Alpha virt. eigenvalues -- 4.19645 4.20433 4.21351 4.23388 4.23636 Alpha virt. eigenvalues -- 4.24213 4.25333 4.26016 4.27719 4.28415 Alpha virt. eigenvalues -- 4.28791 4.29600 4.30846 4.32045 4.32765 Alpha virt. eigenvalues -- 4.33251 4.34308 4.34885 4.36400 4.37962 Alpha virt. eigenvalues -- 4.40520 4.40918 4.42739 4.44014 4.44207 Alpha virt. eigenvalues -- 4.46683 4.47997 4.48721 4.50040 4.50556 Alpha virt. eigenvalues -- 4.52545 4.56120 4.57617 4.58784 4.61149 Alpha virt. eigenvalues -- 4.61816 4.62618 4.65162 4.66685 4.67547 Alpha virt. eigenvalues -- 4.67871 4.70852 4.71754 4.72270 4.73958 Alpha virt. eigenvalues -- 4.74613 4.76092 4.77011 4.79835 4.81244 Alpha virt. eigenvalues -- 4.81849 4.82567 4.83523 4.84950 4.86476 Alpha virt. eigenvalues -- 4.88259 4.89900 4.91146 4.91680 4.92990 Alpha virt. eigenvalues -- 4.93858 4.96258 4.96665 4.99898 5.00470 Alpha virt. eigenvalues -- 5.00945 5.02096 5.03209 5.03627 5.05077 Alpha virt. eigenvalues -- 5.06629 5.07875 5.08972 5.09794 5.11613 Alpha virt. eigenvalues -- 5.12646 5.15868 5.16519 5.18393 5.19142 Alpha virt. eigenvalues -- 5.19224 5.20309 5.20917 5.23383 5.24541 Alpha virt. eigenvalues -- 5.24995 5.25085 5.26398 5.28967 5.30911 Alpha virt. eigenvalues -- 5.32692 5.32939 5.34142 5.36313 5.36985 Alpha virt. eigenvalues -- 5.37783 5.39690 5.40271 5.42347 5.45356 Alpha virt. eigenvalues -- 5.47647 5.48052 5.49534 5.53273 5.54794 Alpha virt. eigenvalues -- 5.57015 5.58968 5.62248 5.65886 5.68269 Alpha virt. eigenvalues -- 5.75772 5.78817 5.81691 5.84944 5.88423 Alpha virt. eigenvalues -- 5.89390 5.92404 5.93801 5.94592 5.95529 Alpha virt. eigenvalues -- 5.97851 6.04680 6.05667 6.11320 6.24950 Alpha virt. eigenvalues -- 6.54889 6.68142 6.69590 6.78659 6.95267 Alpha virt. eigenvalues -- 7.05216 7.29338 7.43258 11.01767 11.81041 Alpha virt. eigenvalues -- 12.23082 12.31169 12.56499 12.90442 13.47610 Alpha virt. eigenvalues -- 13.59951 13.86613 14.02909 14.09513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027640 0.211907 -0.031614 0.006450 -0.045373 0.318313 2 C 0.211907 5.541437 0.234273 -0.046724 -0.117510 -0.050732 3 C -0.031614 0.234273 5.304697 0.289140 -0.041289 -0.012236 4 C 0.006450 -0.046724 0.289140 5.140347 0.306572 -0.050972 5 C -0.045373 -0.117510 -0.041289 0.306572 5.296559 0.249248 6 C 0.318313 -0.050732 -0.012236 -0.050972 0.249248 5.332580 7 H -0.037800 -0.006830 0.000971 -0.008843 -0.035550 0.385476 8 H -0.040665 0.011440 -0.001208 0.008927 -0.033668 0.399743 9 C -0.050080 0.261202 -0.034043 -0.068368 0.324991 -0.055727 10 C -0.005650 -0.061264 0.011412 0.007139 -0.060852 -0.003248 11 H 0.000456 0.009042 -0.000437 0.000234 -0.009041 -0.000771 12 H -0.001631 -0.007369 0.000415 -0.000719 0.010603 -0.000253 13 H 0.001573 -0.007975 -0.000149 -0.000012 -0.009379 0.004286 14 C 0.008204 -0.043913 -0.017290 -0.001915 -0.058264 0.007878 15 H -0.000770 0.009560 0.000576 -0.001433 -0.009683 0.000474 16 H -0.000035 -0.004793 0.001418 0.000574 -0.007167 -0.000187 17 H 0.000379 -0.009493 -0.000559 0.000150 0.010191 -0.000738 18 H 0.003194 0.020089 0.003985 -0.031332 0.380227 -0.022171 19 H 0.000214 0.005412 -0.041575 0.418639 -0.047191 -0.009052 20 H -0.001894 0.005989 -0.043152 0.424452 -0.045587 0.009002 21 H -0.009864 -0.053879 0.410747 -0.034188 0.004821 -0.001089 22 H 0.011064 -0.053976 0.427177 -0.044034 0.011333 -0.002995 23 C -0.078039 0.303924 -0.085674 0.008428 0.007697 0.012353 24 H -0.008986 -0.037144 0.011521 -0.000881 0.000800 -0.000239 25 H 0.010896 -0.035424 -0.011484 0.000483 0.000284 -0.000707 26 H -0.007071 -0.037239 -0.007961 0.000141 -0.001549 0.001606 27 H 0.458273 -0.063269 0.014056 -0.002191 0.012402 -0.063078 28 O 0.344371 -0.065702 -0.010772 0.000101 0.010392 -0.082227 29 H -0.040016 0.013901 0.000284 0.000047 -0.000188 -0.000384 7 8 9 10 11 12 1 C -0.037800 -0.040665 -0.050080 -0.005650 0.000456 -0.001631 2 C -0.006830 0.011440 0.261202 -0.061264 0.009042 -0.007369 3 C 0.000971 -0.001208 -0.034043 0.011412 -0.000437 0.000415 4 C -0.008843 0.008927 -0.068368 0.007139 0.000234 -0.000719 5 C -0.035550 -0.033668 0.324991 -0.060852 -0.009041 0.010603 6 C 0.385476 0.399743 -0.055727 -0.003248 -0.000771 -0.000253 7 H 0.545631 -0.023303 0.012424 0.000215 0.000005 0.000038 8 H -0.023303 0.555952 -0.005916 -0.003199 0.000364 0.000135 9 C 0.012424 -0.005916 5.283795 0.309791 -0.034028 -0.037442 10 C 0.000215 -0.003199 0.309791 5.127546 0.401592 0.405981 11 H 0.000005 0.000364 -0.034028 0.401592 0.548952 -0.029507 12 H 0.000038 0.000135 -0.037442 0.405981 -0.029507 0.549770 13 H 0.000281 -0.002423 -0.040059 0.415185 -0.029665 -0.033149 14 C -0.000402 -0.000138 0.297196 -0.085318 -0.008791 -0.010353 15 H -0.000001 -0.000055 -0.035177 -0.007911 0.002768 -0.000455 16 H -0.000038 0.000001 -0.045251 0.008641 0.000071 0.000014 17 H 0.000032 0.000020 -0.034261 -0.010135 -0.000753 0.002698 18 H -0.001792 -0.006466 -0.040423 -0.002609 0.002436 -0.000318 19 H 0.003339 0.000310 0.009422 -0.000317 -0.000007 0.000031 20 H 0.000462 -0.000431 -0.003981 -0.000169 -0.000013 0.000009 21 H 0.001320 -0.000099 0.014378 -0.000164 0.000035 -0.000014 22 H 0.000199 0.000108 -0.004173 -0.000286 0.000012 -0.000014 23 C -0.000958 -0.000508 -0.069015 -0.005597 -0.000369 0.000518 24 H 0.000016 -0.000038 -0.008923 0.001672 -0.000052 0.000188 25 H 0.000026 0.000042 -0.009972 -0.000503 -0.000093 0.000372 26 H -0.000090 -0.000068 0.010497 -0.000237 0.000039 -0.000181 27 H 0.007603 -0.011134 0.001160 -0.001305 0.000459 0.000233 28 O 0.010551 0.004008 0.004322 -0.000028 -0.000003 0.000003 29 H 0.000297 0.000363 -0.001308 0.000036 -0.000009 0.000008 13 14 15 16 17 18 1 C 0.001573 0.008204 -0.000770 -0.000035 0.000379 0.003194 2 C -0.007975 -0.043913 0.009560 -0.004793 -0.009493 0.020089 3 C -0.000149 -0.017290 0.000576 0.001418 -0.000559 0.003985 4 C -0.000012 -0.001915 -0.001433 0.000574 0.000150 -0.031332 5 C -0.009379 -0.058264 -0.009683 -0.007167 0.010191 0.380227 6 C 0.004286 0.007878 0.000474 -0.000187 -0.000738 -0.022171 7 H 0.000281 -0.000402 -0.000001 -0.000038 0.000032 -0.001792 8 H -0.002423 -0.000138 -0.000055 0.000001 0.000020 -0.006466 9 C -0.040059 0.297196 -0.035177 -0.045251 -0.034261 -0.040423 10 C 0.415185 -0.085318 -0.007911 0.008641 -0.010135 -0.002609 11 H -0.029665 -0.008791 0.002768 0.000071 -0.000753 0.002436 12 H -0.033149 -0.010353 -0.000455 0.000014 0.002698 -0.000318 13 H 0.562018 0.009070 -0.000010 -0.000403 0.000174 -0.000241 14 C 0.009070 5.133460 0.405265 0.418943 0.402637 -0.003076 15 H -0.000010 0.405265 0.543381 -0.029663 -0.029176 0.003013 16 H -0.000403 0.418943 -0.029663 0.556317 -0.032954 -0.000021 17 H 0.000174 0.402637 -0.029176 -0.032954 0.552962 -0.000387 18 H -0.000241 -0.003076 0.003013 -0.000021 -0.000387 0.566282 19 H -0.000025 0.000048 -0.000090 0.000225 0.000042 -0.000138 20 H 0.000000 -0.001351 0.000546 -0.003463 0.000204 -0.005329 21 H -0.000003 -0.000172 0.000042 0.000066 -0.000035 -0.000190 22 H 0.000018 -0.003448 0.000048 -0.003203 0.000508 -0.000479 23 C -0.000683 -0.000165 -0.000128 -0.000720 0.000369 -0.000009 24 H -0.000086 -0.000991 -0.000096 0.000065 0.000307 -0.000030 25 H -0.000019 0.002010 -0.000042 0.000123 -0.000299 -0.000020 26 H -0.000060 -0.000269 0.000042 -0.000082 -0.000131 0.000051 27 H -0.002232 -0.000652 0.000018 -0.000039 0.000001 -0.000590 28 O -0.000029 -0.000097 0.000004 -0.000013 -0.000003 -0.000246 29 H 0.000010 0.000044 -0.000002 0.000002 0.000002 -0.000011 19 20 21 22 23 24 1 C 0.000214 -0.001894 -0.009864 0.011064 -0.078039 -0.008986 2 C 0.005412 0.005989 -0.053879 -0.053976 0.303924 -0.037144 3 C -0.041575 -0.043152 0.410747 0.427177 -0.085674 0.011521 4 C 0.418639 0.424452 -0.034188 -0.044034 0.008428 -0.000881 5 C -0.047191 -0.045587 0.004821 0.011333 0.007697 0.000800 6 C -0.009052 0.009002 -0.001089 -0.002995 0.012353 -0.000239 7 H 0.003339 0.000462 0.001320 0.000199 -0.000958 0.000016 8 H 0.000310 -0.000431 -0.000099 0.000108 -0.000508 -0.000038 9 C 0.009422 -0.003981 0.014378 -0.004173 -0.069015 -0.008923 10 C -0.000317 -0.000169 -0.000164 -0.000286 -0.005597 0.001672 11 H -0.000007 -0.000013 0.000035 0.000012 -0.000369 -0.000052 12 H 0.000031 0.000009 -0.000014 -0.000014 0.000518 0.000188 13 H -0.000025 0.000000 -0.000003 0.000018 -0.000683 -0.000086 14 C 0.000048 -0.001351 -0.000172 -0.003448 -0.000165 -0.000991 15 H -0.000090 0.000546 0.000042 0.000048 -0.000128 -0.000096 16 H 0.000225 -0.003463 0.000066 -0.003203 -0.000720 0.000065 17 H 0.000042 0.000204 -0.000035 0.000508 0.000369 0.000307 18 H -0.000138 -0.005329 -0.000190 -0.000479 -0.000009 -0.000030 19 H 0.556229 -0.030092 -0.008635 0.004181 -0.000308 0.000029 20 H -0.030092 0.562821 0.004320 -0.013919 -0.000419 0.000037 21 H -0.008635 0.004320 0.507545 -0.027054 -0.004899 -0.000246 22 H 0.004181 -0.013919 -0.027054 0.559332 -0.010424 0.000115 23 C -0.000308 -0.000419 -0.004899 -0.010424 5.117360 0.401254 24 H 0.000029 0.000037 -0.000246 0.000115 0.401254 0.567824 25 H 0.000001 -0.000092 -0.000360 0.003041 0.407226 -0.033277 26 H -0.000017 -0.000005 0.002191 -0.001068 0.403354 -0.028217 27 H -0.000010 0.000134 0.001999 -0.000248 -0.022292 0.004487 28 O -0.000540 0.000079 0.025497 0.000523 -0.002985 -0.000497 29 H 0.000036 -0.000005 -0.002318 0.000030 0.000567 -0.000006 25 26 27 28 29 1 C 0.010896 -0.007071 0.458273 0.344371 -0.040016 2 C -0.035424 -0.037239 -0.063269 -0.065702 0.013901 3 C -0.011484 -0.007961 0.014056 -0.010772 0.000284 4 C 0.000483 0.000141 -0.002191 0.000101 0.000047 5 C 0.000284 -0.001549 0.012402 0.010392 -0.000188 6 C -0.000707 0.001606 -0.063078 -0.082227 -0.000384 7 H 0.000026 -0.000090 0.007603 0.010551 0.000297 8 H 0.000042 -0.000068 -0.011134 0.004008 0.000363 9 C -0.009972 0.010497 0.001160 0.004322 -0.001308 10 C -0.000503 -0.000237 -0.001305 -0.000028 0.000036 11 H -0.000093 0.000039 0.000459 -0.000003 -0.000009 12 H 0.000372 -0.000181 0.000233 0.000003 0.000008 13 H -0.000019 -0.000060 -0.002232 -0.000029 0.000010 14 C 0.002010 -0.000269 -0.000652 -0.000097 0.000044 15 H -0.000042 0.000042 0.000018 0.000004 -0.000002 16 H 0.000123 -0.000082 -0.000039 -0.000013 0.000002 17 H -0.000299 -0.000131 0.000001 -0.000003 0.000002 18 H -0.000020 0.000051 -0.000590 -0.000246 -0.000011 19 H 0.000001 -0.000017 -0.000010 -0.000540 0.000036 20 H -0.000092 -0.000005 0.000134 0.000079 -0.000005 21 H -0.000360 0.002191 0.001999 0.025497 -0.002318 22 H 0.003041 -0.001068 -0.000248 0.000523 0.000030 23 C 0.407226 0.403354 -0.022292 -0.002985 0.000567 24 H -0.033277 -0.028217 0.004487 -0.000497 -0.000006 25 H 0.559523 -0.027928 -0.000240 -0.000156 0.000077 26 H -0.027928 0.527523 -0.000887 0.011455 -0.000882 27 H -0.000240 -0.000887 0.559536 -0.037566 -0.010173 28 O -0.000156 0.011455 -0.037566 7.858958 0.316082 29 H 0.000077 -0.000882 -0.010173 0.316082 0.472257 Mulliken charges: 1 1 C -0.043447 2 C 0.075061 3 C -0.371229 4 C -0.320212 5 C -0.103833 6 C -0.364155 7 H 0.146720 8 H 0.147903 9 C 0.048969 10 C -0.440418 11 H 0.147073 12 H 0.150390 13 H 0.133986 14 C -0.448152 15 H 0.148953 16 H 0.141568 17 H 0.148247 18 H 0.136603 19 H 0.139836 20 H 0.141849 21 H 0.170246 22 H 0.147630 23 C -0.379859 24 H 0.131394 25 H 0.136513 26 H 0.157042 27 H 0.155548 28 O -0.385485 29 H 0.251259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.112101 2 C 0.075061 3 C -0.053353 4 C -0.038527 5 C 0.032770 6 C -0.069532 9 C 0.048969 10 C -0.008969 14 C -0.009385 23 C 0.045091 28 O -0.134227 Electronic spatial extent (au): = 1527.8505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0997 Y= -0.2776 Z= 1.3713 Tot= 1.4027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.8616 YY= -71.3973 ZZ= -69.4463 XY= 0.7820 XZ= -4.3253 YZ= 0.2784 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0401 YY= -1.4956 ZZ= 0.4555 XY= 0.7820 XZ= -4.3253 YZ= 0.2784 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.3117 YYY= 0.6970 ZZZ= 2.1092 XYY= -2.7196 XXY= -3.1825 XXZ= 14.0119 XZZ= -7.8300 YZZ= 1.0892 YYZ= 0.9130 XYZ= -1.7909 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -811.5041 YYYY= -655.0627 ZZZZ= -563.9990 XXXY= -4.2536 XXXZ= -43.0398 YYYX= 0.1337 YYYZ= 2.2232 ZZZX= -13.1305 ZZZY= -1.2530 XXYY= -251.8944 XXZZ= -228.6240 YYZZ= -203.6524 XXYZ= 0.9722 YYXZ= 0.6611 ZZXY= -5.6747 N-N= 7.195862580665D+02 E-N=-2.523988850614D+03 KE= 4.642262595488D+02 B after Tr= 0.017006 -0.012591 -0.017963 Rot= 0.999994 0.003183 0.000930 0.000737 Ang= 0.39 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,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 C,2,B8,1,A7,6,D6,0 C,9,B9,2,A8,1,D7,0 H,10,B10,9,A9,2,D8,0 H,10,B11,9,A10,2,D9,0 H,10,B12,9,A11,2,D10,0 C,9,B13,2,A12,1,D11,0 H,14,B14,9,A13,2,D12,0 H,14,B15,9,A14,2,D13,0 H,14,B16,9,A15,2,D14,0 H,5,B17,4,A16,3,D15,0 H,4,B18,3,A17,2,D16,0 H,4,B19,3,A18,2,D17,0 H,3,B20,2,A19,1,D18,0 H,3,B21,2,A20,1,D19,0 C,2,B22,1,A21,6,D20,0 H,23,B23,2,A22,1,D21,0 H,23,B24,2,A23,1,D22,0 H,23,B25,2,A24,1,D23,0 H,1,B26,2,A25,3,D24,0 O,1,B27,2,A26,3,D25,0 H,28,B28,1,A27,2,D26,0 Variables: B1=1.53855884 B2=1.54270151 B3=1.55140113 B4=1.53697033 B5=1.53801701 B6=1.09030302 B7=1.08939516 B8=1.55776493 B9=1.52961755 B10=1.09180646 B11=1.09173749 B12=1.08765637 B13=1.52725326 B14=1.09204054 B15=1.08719963 B16=1.0917211 B17=1.08994468 B18=1.08931251 B19=1.08913664 B20=1.0868917 B21=1.08966452 B22=1.51217793 B23=1.09214749 B24=1.09149847 B25=1.09088867 B26=1.09384351 B27=1.41861219 B28=0.95927714 A1=106.58574963 A2=104.00487438 A3=102.69105509 A4=106.82148013 A5=111.7377952 A6=112.26482294 A7=101.13765202 A8=114.89263829 A9=109.65014426 A10=110.42325445 A11=114.06633164 A12=113.58518181 A13=109.90108226 A14=113.51579247 A15=110.28942508 A16=114.34710206 A17=112.42267583 A18=111.6195261 A19=110.66416884 A20=110.2318366 A21=113.5040315 A22=111.35957564 A23=111.10603832 A24=110.08263496 A25=109.11540781 A26=109.9474401 A27=108.66151315 D1=-72.34053088 D2=1.91873485 D3=70.40203125 D4=44.56943589 D5=165.90732565 D6=-37.18792652 D7=-62.23491997 D8=176.55904325 D9=-65.476588 D10=56.03431473 D11=174.12050475 D12=-169.03086677 D13=-48.21841996 D14=72.75482198 D15=-162.08072234 D16=121.78445878 D17=-117.57803971 D18=49.02065153 D19=167.76590945 D20=-164.19747411 D21=59.8205494 D22=-179.42301328 D23=-59.77676358 D24=-172.61379019 D25=-53.62273102 D26=-172.37329846 1\1\GINC-COMPUTE-0-13\FOpt\RM062X\CC-pVTZ\C10H18O1\ZDANOVSKAIA\25-May- 2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\3. Borneol Opt+Vi b (C10H18O)\\0,1\C,-0.0222289663,0.0010882973,0.0292270936\C,-0.015544 2059,0.0105567927,1.5677422779\C,1.464670554,-0.011080917,2.0018206508 \C,1.9297549809,-1.4553163852,1.6782069136\C,0.6748061028,-2.081225909 8,1.0492248985\C,0.4896853103,-1.4200148028,-0.3270114471\H,1.43147191 54,-1.3516020345,-0.8720970949\H,-0.2199383691,-1.9604041929,-0.952467 5591\C,-0.468561933,-1.4468906442,1.8795971719\C,-1.8679240603,-1.8074 060982,1.3780554551\H,-2.0730690343,-2.8592571981,1.5867805261\H,-2.62 37875195,-1.219854865,1.9027884568\H,-2.0099553909,-1.6532257358,0.310 7917119\C,-0.4234931911,-1.7960414767,3.3657213294\H,-0.5610544994,-2. 8711126269,3.4993306315\H,0.5099844516,-1.5177372364,3.84859738\H,-1.2 347269891,-1.2947070262,3.8971519031\H,0.6792786633,-3.1709280067,1.02 66695804\H,2.7728097965,-1.4756596198,0.9886806475\H,2.2335549795,-1.9 899685878,2.5771347233\H,2.032876386,0.7441070268,1.4650088841\H,1.548 7731812,0.2108508096,3.0653251562\C,-0.8220779072,1.1404290709,2.16738 72693\H,-1.8693144152,1.0873351327,1.8619975714\H,-0.7823764547,1.1160 51818,3.2578910265\H,-0.4249911601,2.1009841351,1.8361861522\H,-1.0464 064445,0.1486094032,-0.325444092\O,0.7841063462,1.0585625362,-0.464769 0104\H,0.6726593116,1.1108964202,-1.416111936\\Version=EM64L-G09RevD.0 1\State=1-A\HF=-467.0835349\RMSD=9.002e-09\RMSF=9.018e-06\Dipole=-0.28 95099,-0.3045401,-0.3577344\Quadrupole=-1.3217895,-2.2894432,3.6112327 ,-0.8857961,0.5281145,-0.7860763\PG=C01 [X(C10H18O1)]\\@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 20 hours 19 minutes 53.0 seconds. File lengths (MBytes): RWF= 208 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 16:14:45 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-5066/567381/Gau-32592.chk" ---------------------------- 3. Borneol Opt+Vib (C10H18O) ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0187725011,-0.0070396666,0.0245519926 C,0,-0.0120877407,0.0024288287,1.5630671769 C,0,1.4681270192,-0.019208881,1.9971455497 C,0,1.9332114461,-1.4634443492,1.6735318126 C,0,0.678262568,-2.0893538738,1.0445497975 C,0,0.4931417755,-1.4281427668,-0.3316865481 H,0,1.4349283806,-1.3597299985,-0.8767721959 H,0,-0.2164819039,-1.9685321569,-0.9571426602 C,0,-0.4651054678,-1.4550186082,1.8749220708 C,0,-1.8644675951,-1.8155340622,1.3733803541 H,0,-2.0696125691,-2.867385162,1.5821054251 H,0,-2.6203310543,-1.227982829,1.8981133558 H,0,-2.0064989257,-1.6613536997,0.3061166108 C,0,-0.4200367258,-1.8041694406,3.3610462283 H,0,-0.5575980342,-2.8792405909,3.4946555305 H,0,0.5134409168,-1.5258652004,3.8439222789 H,0,-1.2312705239,-1.3028349902,3.892476802 H,0,0.6827351285,-3.1790559707,1.0219944793 H,0,2.7762662617,-1.4837875838,0.9840055465 H,0,2.2370114448,-1.9980965518,2.5724596223 H,0,2.0363328512,0.7359790628,1.4603337831 H,0,1.5522296464,0.2027228457,3.0606500551 C,0,-0.818621442,1.132301107,2.1627121682 H,0,-1.86585795,1.0792071687,1.8573224703 H,0,-0.7789199895,1.107923854,3.2532159255 H,0,-0.4215346949,2.0928561711,1.8315110511 H,0,-1.0429499793,0.1404814392,-0.3301191931 O,0,0.7875628114,1.0504345722,-0.4694441114 H,0,0.6761157768,1.1027684562,-1.420787037 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5386 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5519 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.0938 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.4186 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5427 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.5578 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.5122 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5514 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(3,22) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.537 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.0891 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.538 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.5489 calculate D2E/DX2 analytically ! ! R16 R(5,18) 1.0899 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0903 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0894 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5296 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.5273 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.0918 calculate D2E/DX2 analytically ! ! R22 R(10,12) 1.0917 calculate D2E/DX2 analytically ! ! R23 R(10,13) 1.0877 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.092 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.0872 calculate D2E/DX2 analytically ! ! R26 R(14,17) 1.0917 calculate D2E/DX2 analytically ! ! R27 R(23,24) 1.0921 calculate D2E/DX2 analytically ! ! R28 R(23,25) 1.0915 calculate D2E/DX2 analytically ! ! R29 R(23,26) 1.0909 calculate D2E/DX2 analytically ! ! R30 R(28,29) 0.9593 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5174 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 109.1154 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 109.9474 calculate D2E/DX2 analytically ! ! A4 A(6,1,27) 110.9722 calculate D2E/DX2 analytically ! ! A5 A(6,1,28) 114.5297 calculate D2E/DX2 analytically ! ! A6 A(27,1,28) 108.5876 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.5857 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 101.1377 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 113.504 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 102.0978 calculate D2E/DX2 analytically ! ! A11 A(3,2,23) 114.2461 calculate D2E/DX2 analytically ! ! A12 A(9,2,23) 117.6825 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 104.0049 calculate D2E/DX2 analytically ! ! A14 A(2,3,21) 110.6642 calculate D2E/DX2 analytically ! ! A15 A(2,3,22) 110.2318 calculate D2E/DX2 analytically ! ! A16 A(4,3,21) 112.7725 calculate D2E/DX2 analytically ! ! A17 A(4,3,22) 111.7187 calculate D2E/DX2 analytically ! ! A18 A(21,3,22) 107.4682 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 102.6911 calculate D2E/DX2 analytically ! ! A20 A(3,4,19) 112.4227 calculate D2E/DX2 analytically ! ! A21 A(3,4,20) 111.6195 calculate D2E/DX2 analytically ! ! A22 A(5,4,19) 111.4245 calculate D2E/DX2 analytically ! ! A23 A(5,4,20) 111.4451 calculate D2E/DX2 analytically ! ! A24 A(19,4,20) 107.3015 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 106.8215 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 102.5067 calculate D2E/DX2 analytically ! ! A27 A(4,5,18) 114.3471 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 102.4034 calculate D2E/DX2 analytically ! ! A29 A(6,5,18) 114.3175 calculate D2E/DX2 analytically ! ! A30 A(9,5,18) 115.0597 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 103.1777 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.0126 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 111.7867 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 111.7378 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 112.2648 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 107.8639 calculate D2E/DX2 analytically ! ! A37 A(2,9,5) 93.5068 calculate D2E/DX2 analytically ! ! A38 A(2,9,10) 114.8926 calculate D2E/DX2 analytically ! ! A39 A(2,9,14) 113.5852 calculate D2E/DX2 analytically ! ! A40 A(5,9,10) 113.7662 calculate D2E/DX2 analytically ! ! A41 A(5,9,14) 113.9694 calculate D2E/DX2 analytically ! ! A42 A(10,9,14) 106.988 calculate D2E/DX2 analytically ! ! A43 A(9,10,11) 109.6501 calculate D2E/DX2 analytically ! ! A44 A(9,10,12) 110.4233 calculate D2E/DX2 analytically ! ! A45 A(9,10,13) 114.0663 calculate D2E/DX2 analytically ! ! A46 A(11,10,12) 107.2481 calculate D2E/DX2 analytically ! ! A47 A(11,10,13) 107.4348 calculate D2E/DX2 analytically ! ! A48 A(12,10,13) 107.7539 calculate D2E/DX2 analytically ! ! A49 A(9,14,15) 109.9011 calculate D2E/DX2 analytically ! ! A50 A(9,14,16) 113.5158 calculate D2E/DX2 analytically ! ! A51 A(9,14,17) 110.2894 calculate D2E/DX2 analytically ! ! A52 A(15,14,16) 107.8075 calculate D2E/DX2 analytically ! ! A53 A(15,14,17) 107.3927 calculate D2E/DX2 analytically ! ! A54 A(16,14,17) 107.7136 calculate D2E/DX2 analytically ! ! A55 A(2,23,24) 111.3596 calculate D2E/DX2 analytically ! ! A56 A(2,23,25) 111.106 calculate D2E/DX2 analytically ! ! A57 A(2,23,26) 110.0826 calculate D2E/DX2 analytically ! ! A58 A(24,23,25) 108.2498 calculate D2E/DX2 analytically ! ! A59 A(24,23,26) 107.8752 calculate D2E/DX2 analytically ! ! A60 A(25,23,26) 108.0445 calculate D2E/DX2 analytically ! ! A61 A(1,28,29) 108.6615 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 69.1627 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -37.1879 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,23) -164.1975 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,3) -172.6138 calculate D2E/DX2 analytically ! ! D5 D(27,1,2,9) 81.0356 calculate D2E/DX2 analytically ! ! D6 D(27,1,2,23) -45.974 calculate D2E/DX2 analytically ! ! D7 D(28,1,2,3) -53.6227 calculate D2E/DX2 analytically ! ! D8 D(28,1,2,9) -159.9734 calculate D2E/DX2 analytically ! ! D9 D(28,1,2,23) 73.0171 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 2.2742 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -117.0728 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) 123.1149 calculate D2E/DX2 analytically ! ! D13 D(27,1,6,5) -114.6521 calculate D2E/DX2 analytically ! ! D14 D(27,1,6,7) 126.001 calculate D2E/DX2 analytically ! ! D15 D(27,1,6,8) 6.1886 calculate D2E/DX2 analytically ! ! D16 D(28,1,6,5) 121.97 calculate D2E/DX2 analytically ! ! D17 D(28,1,6,7) 2.623 calculate D2E/DX2 analytically ! ! D18 D(28,1,6,8) -117.1893 calculate D2E/DX2 analytically ! ! D19 D(2,1,28,29) -172.3733 calculate D2E/DX2 analytically ! ! D20 D(6,1,28,29) 71.5896 calculate D2E/DX2 analytically ! ! D21 D(27,1,28,29) -53.0592 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -72.3405 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,21) 49.0207 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,22) 167.7659 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,4) 33.322 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,21) 154.6832 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,22) -86.5716 calculate D2E/DX2 analytically ! ! D28 D(23,2,3,4) 161.4649 calculate D2E/DX2 analytically ! ! D29 D(23,2,3,21) -77.1739 calculate D2E/DX2 analytically ! ! D30 D(23,2,3,22) 41.5713 calculate D2E/DX2 analytically ! ! D31 D(1,2,9,5) 56.0301 calculate D2E/DX2 analytically ! ! D32 D(1,2,9,10) -62.2349 calculate D2E/DX2 analytically ! ! D33 D(1,2,9,14) 174.1205 calculate D2E/DX2 analytically ! ! D34 D(3,2,9,5) -53.8307 calculate D2E/DX2 analytically ! ! D35 D(3,2,9,10) -172.0957 calculate D2E/DX2 analytically ! ! D36 D(3,2,9,14) 64.2597 calculate D2E/DX2 analytically ! ! D37 D(23,2,9,5) -179.7553 calculate D2E/DX2 analytically ! ! D38 D(23,2,9,10) 61.9797 calculate D2E/DX2 analytically ! ! D39 D(23,2,9,14) -61.6649 calculate D2E/DX2 analytically ! ! D40 D(1,2,23,24) 59.8205 calculate D2E/DX2 analytically ! ! D41 D(1,2,23,25) -179.423 calculate D2E/DX2 analytically ! ! D42 D(1,2,23,26) -59.7768 calculate D2E/DX2 analytically ! ! D43 D(3,2,23,24) -177.6821 calculate D2E/DX2 analytically ! ! D44 D(3,2,23,25) -56.9256 calculate D2E/DX2 analytically ! ! D45 D(3,2,23,26) 62.7206 calculate D2E/DX2 analytically ! ! D46 D(9,2,23,24) -57.9562 calculate D2E/DX2 analytically ! ! D47 D(9,2,23,25) 62.8003 calculate D2E/DX2 analytically ! ! D48 D(9,2,23,26) -177.5535 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,5) 1.9187 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,19) 121.7845 calculate D2E/DX2 analytically ! ! D51 D(2,3,4,20) -117.578 calculate D2E/DX2 analytically ! ! D52 D(21,3,4,5) -118.0253 calculate D2E/DX2 analytically ! ! D53 D(21,3,4,19) 1.8404 calculate D2E/DX2 analytically ! ! D54 D(21,3,4,20) 122.4779 calculate D2E/DX2 analytically ! ! D55 D(22,3,4,5) 120.8001 calculate D2E/DX2 analytically ! ! D56 D(22,3,4,19) -119.3341 calculate D2E/DX2 analytically ! ! D57 D(22,3,4,20) 1.3034 calculate D2E/DX2 analytically ! ! D58 D(3,4,5,6) 70.402 calculate D2E/DX2 analytically ! ! D59 D(3,4,5,9) -36.8701 calculate D2E/DX2 analytically ! ! D60 D(3,4,5,18) -162.0807 calculate D2E/DX2 analytically ! ! D61 D(19,4,5,6) -50.1537 calculate D2E/DX2 analytically ! ! D62 D(19,4,5,9) -157.4258 calculate D2E/DX2 analytically ! ! D63 D(19,4,5,18) 77.3636 calculate D2E/DX2 analytically ! ! D64 D(20,4,5,6) -169.9798 calculate D2E/DX2 analytically ! ! D65 D(20,4,5,9) 82.7481 calculate D2E/DX2 analytically ! ! D66 D(20,4,5,18) -42.4626 calculate D2E/DX2 analytically ! ! D67 D(4,5,6,1) -73.5781 calculate D2E/DX2 analytically ! ! D68 D(4,5,6,7) 44.5694 calculate D2E/DX2 analytically ! ! D69 D(4,5,6,8) 165.9073 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,1) 33.7673 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,7) 151.9148 calculate D2E/DX2 analytically ! ! D72 D(9,5,6,8) -86.7473 calculate D2E/DX2 analytically ! ! D73 D(18,5,6,1) 158.8873 calculate D2E/DX2 analytically ! ! D74 D(18,5,6,7) -82.9652 calculate D2E/DX2 analytically ! ! D75 D(18,5,6,8) 38.3726 calculate D2E/DX2 analytically ! ! D76 D(4,5,9,2) 55.6532 calculate D2E/DX2 analytically ! ! D77 D(4,5,9,10) 174.8473 calculate D2E/DX2 analytically ! ! D78 D(4,5,9,14) -62.1179 calculate D2E/DX2 analytically ! ! D79 D(6,5,9,2) -54.9744 calculate D2E/DX2 analytically ! ! D80 D(6,5,9,10) 64.2197 calculate D2E/DX2 analytically ! ! D81 D(6,5,9,14) -172.7455 calculate D2E/DX2 analytically ! ! D82 D(18,5,9,2) -179.6048 calculate D2E/DX2 analytically ! ! D83 D(18,5,9,10) -60.4106 calculate D2E/DX2 analytically ! ! D84 D(18,5,9,14) 62.6242 calculate D2E/DX2 analytically ! ! D85 D(2,9,10,11) 176.559 calculate D2E/DX2 analytically ! ! D86 D(2,9,10,12) -65.4766 calculate D2E/DX2 analytically ! ! D87 D(2,9,10,13) 56.0343 calculate D2E/DX2 analytically ! ! D88 D(5,9,10,11) 70.4173 calculate D2E/DX2 analytically ! ! D89 D(5,9,10,12) -171.6183 calculate D2E/DX2 analytically ! ! D90 D(5,9,10,13) -50.1074 calculate D2E/DX2 analytically ! ! D91 D(14,9,10,11) -56.3576 calculate D2E/DX2 analytically ! ! D92 D(14,9,10,12) 61.6068 calculate D2E/DX2 analytically ! ! D93 D(14,9,10,13) -176.8823 calculate D2E/DX2 analytically ! ! D94 D(2,9,14,15) -169.0309 calculate D2E/DX2 analytically ! ! D95 D(2,9,14,16) -48.2184 calculate D2E/DX2 analytically ! ! D96 D(2,9,14,17) 72.7548 calculate D2E/DX2 analytically ! ! D97 D(5,9,14,15) -63.5367 calculate D2E/DX2 analytically ! ! D98 D(5,9,14,16) 57.2758 calculate D2E/DX2 analytically ! ! D99 D(5,9,14,17) 178.249 calculate D2E/DX2 analytically ! ! D100 D(10,9,14,15) 63.1177 calculate D2E/DX2 analytically ! ! D101 D(10,9,14,16) -176.0699 calculate D2E/DX2 analytically ! ! D102 D(10,9,14,17) -55.0966 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.018773 -0.007040 0.024552 2 6 0 -0.012088 0.002429 1.563067 3 6 0 1.468127 -0.019209 1.997146 4 6 0 1.933211 -1.463444 1.673532 5 6 0 0.678263 -2.089354 1.044550 6 6 0 0.493142 -1.428143 -0.331687 7 1 0 1.434928 -1.359730 -0.876772 8 1 0 -0.216482 -1.968532 -0.957143 9 6 0 -0.465105 -1.455019 1.874922 10 6 0 -1.864468 -1.815534 1.373380 11 1 0 -2.069613 -2.867385 1.582105 12 1 0 -2.620331 -1.227983 1.898113 13 1 0 -2.006499 -1.661354 0.306117 14 6 0 -0.420037 -1.804169 3.361046 15 1 0 -0.557598 -2.879241 3.494656 16 1 0 0.513441 -1.525865 3.843922 17 1 0 -1.231271 -1.302835 3.892477 18 1 0 0.682735 -3.179056 1.021994 19 1 0 2.776266 -1.483788 0.984006 20 1 0 2.237011 -1.998097 2.572460 21 1 0 2.036333 0.735979 1.460334 22 1 0 1.552230 0.202723 3.060650 23 6 0 -0.818621 1.132301 2.162712 24 1 0 -1.865858 1.079207 1.857322 25 1 0 -0.778920 1.107924 3.253216 26 1 0 -0.421535 2.092856 1.831511 27 1 0 -1.042950 0.140481 -0.330119 28 8 0 0.787563 1.050435 -0.469444 29 1 0 0.676116 1.102768 -1.420787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538559 0.000000 3 C 2.470252 1.542702 0.000000 4 C 2.941172 2.438273 1.551401 0.000000 5 C 2.421216 2.262962 2.411809 1.536970 0.000000 6 C 1.551933 2.427320 2.891219 2.468997 1.538017 7 H 2.180689 3.146768 3.171357 2.600595 2.190062 8 H 2.202332 3.205920 3.919896 3.434639 2.195891 9 C 2.391595 1.557765 2.411198 2.406772 1.548932 10 C 2.914889 2.602361 3.836933 3.825758 2.578485 11 H 3.848830 3.531233 4.560698 4.242877 2.906048 12 H 3.430604 2.903292 4.264555 4.565154 3.514435 13 H 2.601363 2.885442 4.198719 4.174962 2.817164 14 C 3.810890 2.581269 2.934531 2.915746 2.579486 15 H 4.536683 3.511785 3.811283 3.394864 2.855572 16 H 4.144595 2.795382 2.567494 2.594271 2.860275 17 H 4.255594 2.935348 3.539311 3.868263 3.517899 18 H 3.398337 3.301119 3.398881 2.220702 1.089945 19 H 3.303570 3.212331 2.209677 1.089313 2.184490 20 H 3.942677 3.174811 2.199583 1.089137 2.184613 21 H 2.614767 2.178228 1.086892 2.212137 3.162236 22 H 3.424900 2.174847 1.089665 2.201217 3.175231 23 C 2.551389 1.512178 2.565659 3.814417 3.724246 24 H 2.819699 2.163909 3.513051 4.575127 4.144023 25 H 3.499320 2.160267 2.810224 4.057461 4.150201 26 H 2.799443 2.146997 2.838851 4.268145 4.395423 27 H 1.093844 2.160067 3.427414 3.929979 3.134398 28 O 1.418612 2.422573 2.773332 3.496347 3.487463 29 H 1.950269 3.253883 3.683528 4.211953 4.033303 6 7 8 9 10 6 C 0.000000 7 H 1.090303 0.000000 8 H 1.089395 1.761890 0.000000 9 C 2.405843 3.345300 2.888962 0.000000 10 C 2.935242 4.019572 2.858427 1.529618 0.000000 11 H 3.507382 4.538823 3.269528 2.157537 1.091806 12 H 3.834812 4.915534 3.805179 2.167275 1.091737 13 H 2.590248 3.651524 2.212316 2.208986 1.087656 14 C 3.822508 4.647314 4.326107 1.527253 2.457097 15 H 4.225001 5.038696 4.556781 2.158819 2.709094 16 H 4.176802 4.812660 4.876368 2.199894 3.441211 17 H 4.564302 5.464210 4.999176 2.163492 2.647574 18 H 2.221282 2.735152 2.488161 2.239939 2.910482 19 H 2.635678 2.297188 3.599941 3.361704 4.668841 20 H 3.435112 3.598340 4.298674 2.843049 4.277061 21 H 3.205651 3.196208 4.270099 3.351052 4.661976 22 H 3.910158 4.237725 4.897484 2.867699 4.312083 23 C 3.807705 4.530692 4.439733 2.627170 3.225922 24 H 4.079638 4.931417 4.464344 2.895638 2.934915 25 H 4.571794 5.295965 5.244811 2.926918 3.641264 26 H 4.232433 4.764620 4.930873 3.548408 4.191355 27 H 2.195487 2.947770 2.350350 2.782397 2.720808 28 O 2.499801 2.528615 3.218713 3.652742 4.317759 29 H 2.761364 2.633562 3.231808 4.325085 4.772675 11 12 13 14 15 11 H 0.000000 12 H 1.758065 0.000000 13 H 1.756884 1.760413 0.000000 14 C 2.648803 2.704341 3.445265 0.000000 15 H 2.438068 3.087145 3.708011 1.092041 0.000000 16 H 3.686144 3.700734 4.345633 1.087200 1.760891 17 H 2.913495 2.431579 3.686664 1.091721 1.759872 18 H 2.826001 3.935037 3.169839 2.928751 2.782511 19 H 5.074900 5.479443 4.833829 3.996163 4.400603 20 H 4.503718 4.964030 4.822560 2.778378 3.071922 21 H 5.464234 5.072802 4.839825 4.012333 4.892520 22 H 4.972866 4.561652 4.871015 2.829786 3.760084 23 C 4.230789 2.981126 3.558442 3.196519 4.234935 24 H 3.961420 2.427760 3.152252 3.558854 4.479030 25 H 4.501286 3.268571 4.226256 2.936105 4.000595 26 H 5.232815 3.983354 4.351210 4.186441 5.244646 27 H 3.709164 3.053825 2.140054 4.218340 4.897263 28 O 5.265132 4.733947 3.970147 4.927445 5.741593 29 H 5.684937 5.226286 4.221254 5.702435 6.445155 16 17 18 19 20 16 H 0.000000 17 H 1.759579 0.000000 18 H 3.274901 3.927250 0.000000 19 H 3.647091 4.955028 2.694114 0.000000 20 H 2.193243 3.775555 2.492866 1.754564 0.000000 21 H 3.621689 4.555142 4.165557 2.387835 2.958423 22 H 2.163473 3.272081 4.043336 2.941944 2.356027 23 C 3.415656 3.015336 4.705646 4.599618 4.393652 24 H 4.048956 3.196667 5.032485 5.374099 5.178297 25 H 2.992654 2.534765 5.049057 4.950316 4.382537 26 H 4.244894 4.053883 5.446814 4.872020 4.934852 27 H 4.756226 4.466424 3.978131 4.353342 4.874077 28 O 5.031659 5.351628 4.485975 3.534083 4.543965 29 H 5.886709 6.136434 4.929629 4.109006 5.291293 21 22 23 24 25 21 H 0.000000 22 H 1.754916 0.000000 23 C 2.966677 2.700249 0.000000 24 H 3.937321 3.728209 1.092147 0.000000 25 H 3.358336 2.508133 1.091498 1.769400 0.000000 26 H 2.831961 2.996520 1.090889 1.764715 1.766086 27 H 3.611416 4.270380 2.692255 2.518588 3.721014 28 O 2.319990 3.710107 3.084603 3.529208 4.039229 29 H 3.207114 4.654131 3.882857 4.148275 4.895249 26 27 28 29 26 H 0.000000 27 H 2.978350 0.000000 28 O 2.800527 2.048952 0.000000 29 H 3.572472 2.251830 0.959277 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 -1.266088 0.267528 0.683473 2 6 0 -0.189510 0.652928 -0.345901 3 6 0 -0.419875 -0.243014 -1.580465 4 6 0 0.051893 -1.646979 -1.118770 5 6 0 0.452452 -1.404117 0.345077 6 6 0 -0.848684 -1.159630 1.127872 7 1 0 -1.623968 -1.876620 0.856540 8 1 0 -0.699750 -1.220243 2.205335 9 6 0 1.079125 0.011348 0.290945 10 6 0 1.462801 0.568519 1.662836 11 1 0 2.321645 0.020042 2.054757 12 1 0 1.758386 1.616167 1.579449 13 1 0 0.669864 0.505668 2.404656 14 6 0 2.321188 0.106604 -0.592631 15 1 0 3.116009 -0.522015 -0.185631 16 1 0 2.146972 -0.201613 -1.620568 17 1 0 2.694142 1.132460 -0.612118 18 1 0 1.093277 -2.176782 0.769706 19 1 0 -0.734956 -2.396220 -1.196931 20 1 0 0.895964 -2.000906 -1.709107 21 1 0 -1.465584 -0.226821 -1.876375 22 1 0 0.164673 0.121317 -2.424820 23 6 0 -0.149961 2.133343 -0.651660 24 1 0 0.055558 2.719679 0.246537 25 1 0 0.618924 2.361360 -1.392061 26 1 0 -1.111255 2.459068 -1.051480 27 1 0 -1.225086 0.966848 1.523571 28 8 0 -2.552648 0.347249 0.091132 29 1 0 -3.213670 0.221430 0.774822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4949787 1.1280663 1.0579740 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.5862580665 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 582 RedAO= T EigKep= 7.62D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567381/Gau-32592.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(RM062X) = -467.083534875 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 582 NBasis= 582 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 582 NOA= 43 NOB= 43 NVA= 539 NVB= 539 **** Warning!!: The largest alpha MO coefficient is 0.15793268D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 8 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.58D-14 1.11D-09 XBig12= 5.24D+01 1.05D+00. AX will form 20 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 87 vectors produced by pass 1 Test12= 2.58D-14 1.11D-09 XBig12= 3.41D+00 1.79D-01. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 87 vectors produced by pass 2 Test12= 2.58D-14 1.11D-09 XBig12= 5.84D-02 2.06D-02. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 87 vectors produced by pass 3 Test12= 2.58D-14 1.11D-09 XBig12= 4.21D-04 1.83D-03. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 87 vectors produced by pass 4 Test12= 2.58D-14 1.11D-09 XBig12= 2.37D-06 1.32D-04. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 87 vectors produced by pass 5 Test12= 2.58D-14 1.11D-09 XBig12= 1.09D-08 8.20D-06. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 46 vectors produced by pass 6 Test12= 2.58D-14 1.11D-09 XBig12= 4.69D-11 5.79D-07. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 7 vectors produced by pass 7 Test12= 2.58D-14 1.11D-09 XBig12= 1.78D-13 3.07D-08. 3 vectors produced by pass 8 Test12= 2.58D-14 1.11D-09 XBig12= 1.03D-15 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 581 with 90 vectors. Isotropic polarizability for W= 0.000000 111.29 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.61749 -10.58018 -10.54076 -10.53500 -10.53137 Alpha occ. eigenvalues -- -10.52444 -10.52154 -10.52128 -10.51898 -10.51652 Alpha occ. eigenvalues -- -10.51622 -1.14396 -0.98255 -0.85766 -0.85059 Alpha occ. eigenvalues -- -0.83345 -0.76714 -0.75280 -0.71529 -0.68859 Alpha occ. eigenvalues -- -0.62529 -0.59321 -0.57278 -0.54898 -0.53950 Alpha occ. eigenvalues -- -0.51637 -0.50579 -0.47974 -0.47293 -0.46224 Alpha occ. eigenvalues -- -0.45161 -0.44927 -0.43872 -0.43481 -0.42274 Alpha occ. eigenvalues -- -0.40351 -0.38842 -0.38237 -0.36850 -0.36696 Alpha occ. eigenvalues -- -0.34292 -0.33765 -0.33071 Alpha virt. eigenvalues -- 0.05620 0.07316 0.08979 0.09391 0.09819 Alpha virt. eigenvalues -- 0.11198 0.12685 0.13087 0.13337 0.14251 Alpha virt. eigenvalues -- 0.14582 0.15602 0.16567 0.17075 0.18114 Alpha virt. eigenvalues -- 0.18872 0.19258 0.20015 0.21295 0.21492 Alpha virt. eigenvalues -- 0.21953 0.22346 0.23903 0.24746 0.24879 Alpha virt. eigenvalues -- 0.25914 0.26027 0.28156 0.30031 0.30150 Alpha virt. eigenvalues -- 0.30843 0.32318 0.33543 0.34889 0.36121 Alpha virt. eigenvalues -- 0.37040 0.38397 0.39162 0.39444 0.41644 Alpha virt. eigenvalues -- 0.42315 0.42494 0.43184 0.44898 0.45653 Alpha virt. eigenvalues -- 0.45905 0.46988 0.47371 0.47544 0.47728 Alpha virt. eigenvalues -- 0.48562 0.49051 0.49923 0.50152 0.50782 Alpha virt. eigenvalues -- 0.51046 0.51369 0.51864 0.52385 0.52506 Alpha virt. eigenvalues -- 0.53136 0.53691 0.54118 0.54896 0.55115 Alpha virt. eigenvalues -- 0.55738 0.56494 0.56889 0.57368 0.58368 Alpha virt. eigenvalues -- 0.59253 0.59848 0.61705 0.62410 0.63521 Alpha virt. eigenvalues -- 0.65579 0.67192 0.68533 0.69130 0.72576 Alpha virt. eigenvalues -- 0.73789 0.74255 0.77161 0.77433 0.78894 Alpha virt. eigenvalues -- 0.80263 0.82906 0.83947 0.84488 0.85243 Alpha virt. eigenvalues -- 0.86786 0.87418 0.88534 0.89959 0.92916 Alpha virt. eigenvalues -- 0.93256 0.94960 0.96124 0.97199 0.97583 Alpha virt. eigenvalues -- 0.98059 0.99035 1.00663 1.01679 1.03300 Alpha virt. eigenvalues -- 1.03532 1.04253 1.04631 1.05230 1.06299 Alpha virt. eigenvalues -- 1.06692 1.07085 1.08338 1.09016 1.10410 Alpha virt. eigenvalues -- 1.11714 1.11932 1.12790 1.14102 1.14324 Alpha virt. eigenvalues -- 1.14886 1.15207 1.16206 1.17027 1.17524 Alpha virt. eigenvalues -- 1.17843 1.18576 1.19973 1.20833 1.21570 Alpha virt. eigenvalues -- 1.22275 1.25274 1.25884 1.26139 1.26744 Alpha virt. eigenvalues -- 1.27483 1.28341 1.29137 1.30328 1.30687 Alpha virt. eigenvalues -- 1.31173 1.31606 1.32055 1.33201 1.33970 Alpha virt. eigenvalues -- 1.34307 1.35612 1.37243 1.37794 1.39113 Alpha virt. eigenvalues -- 1.39874 1.41088 1.42236 1.42897 1.43838 Alpha virt. eigenvalues -- 1.44200 1.44460 1.45954 1.47399 1.48593 Alpha virt. eigenvalues -- 1.49201 1.50951 1.51523 1.52042 1.52782 Alpha virt. eigenvalues -- 1.54852 1.55314 1.56494 1.57278 1.58585 Alpha virt. eigenvalues -- 1.59513 1.60294 1.60530 1.61464 1.62814 Alpha virt. eigenvalues -- 1.63116 1.65111 1.66815 1.67096 1.68396 Alpha virt. eigenvalues -- 1.70277 1.72133 1.73871 1.75502 1.76411 Alpha virt. eigenvalues -- 1.77764 1.79598 1.81909 1.84334 1.85802 Alpha virt. eigenvalues -- 1.88436 1.89791 1.92340 1.95811 1.97889 Alpha virt. eigenvalues -- 2.03884 2.06180 2.10774 2.17104 2.19329 Alpha virt. eigenvalues -- 2.20372 2.26676 2.29346 2.31350 2.32321 Alpha virt. eigenvalues -- 2.34626 2.38215 2.41489 2.43024 2.44238 Alpha virt. eigenvalues -- 2.44900 2.46263 2.47567 2.50132 2.52244 Alpha virt. eigenvalues -- 2.53563 2.54111 2.54738 2.55870 2.56971 Alpha virt. eigenvalues -- 2.58360 2.58579 2.60402 2.62486 2.62670 Alpha virt. eigenvalues -- 2.63702 2.63755 2.64517 2.66765 2.67487 Alpha virt. eigenvalues -- 2.69638 2.70609 2.71358 2.72086 2.73978 Alpha virt. eigenvalues -- 2.74717 2.75785 2.76543 2.78016 2.79187 Alpha virt. eigenvalues -- 2.79981 2.81721 2.82762 2.82907 2.83927 Alpha virt. eigenvalues -- 2.84480 2.85306 2.86288 2.87547 2.88407 Alpha virt. eigenvalues -- 2.88959 2.89110 2.90425 2.91595 2.94083 Alpha virt. eigenvalues -- 2.94617 2.95928 2.97376 2.98337 2.99067 Alpha virt. eigenvalues -- 3.00004 3.00863 3.01970 3.02400 3.02931 Alpha virt. eigenvalues -- 3.04420 3.04568 3.06413 3.06882 3.07612 Alpha virt. eigenvalues -- 3.07992 3.08585 3.09859 3.11112 3.11675 Alpha virt. eigenvalues -- 3.11942 3.13498 3.13731 3.13840 3.14528 Alpha virt. eigenvalues -- 3.14808 3.15575 3.17344 3.17860 3.18329 Alpha virt. eigenvalues -- 3.19007 3.20771 3.21455 3.22476 3.23958 Alpha virt. eigenvalues -- 3.24292 3.24816 3.25293 3.25845 3.27171 Alpha virt. eigenvalues -- 3.29092 3.29891 3.30843 3.31472 3.32353 Alpha virt. eigenvalues -- 3.33755 3.34548 3.35577 3.36394 3.38542 Alpha virt. eigenvalues -- 3.39550 3.40301 3.41758 3.42603 3.43002 Alpha virt. eigenvalues -- 3.43396 3.44716 3.45708 3.46041 3.47389 Alpha virt. eigenvalues -- 3.47653 3.48826 3.48924 3.49604 3.50567 Alpha virt. eigenvalues -- 3.51005 3.52192 3.52437 3.53777 3.54868 Alpha virt. eigenvalues -- 3.55438 3.56641 3.57131 3.58117 3.59738 Alpha virt. eigenvalues -- 3.59794 3.61003 3.61244 3.62154 3.63313 Alpha virt. eigenvalues -- 3.64180 3.65364 3.66683 3.67726 3.68745 Alpha virt. eigenvalues -- 3.68892 3.69442 3.70837 3.72772 3.73601 Alpha virt. eigenvalues -- 3.73901 3.74860 3.75211 3.76422 3.77291 Alpha virt. eigenvalues -- 3.78092 3.79050 3.80136 3.81209 3.81677 Alpha virt. eigenvalues -- 3.82282 3.83473 3.84617 3.85046 3.87277 Alpha virt. eigenvalues -- 3.87803 3.89117 3.90718 3.92463 3.92686 Alpha virt. eigenvalues -- 3.93559 3.94584 3.95183 3.96571 3.97507 Alpha virt. eigenvalues -- 3.98504 3.99292 4.00478 4.00798 4.02210 Alpha virt. eigenvalues -- 4.03739 4.04242 4.05344 4.06419 4.07935 Alpha virt. eigenvalues -- 4.08334 4.09419 4.10175 4.10605 4.10848 Alpha virt. eigenvalues -- 4.12156 4.12549 4.13487 4.14489 4.15247 Alpha virt. eigenvalues -- 4.15907 4.16450 4.17239 4.18252 4.18938 Alpha virt. eigenvalues -- 4.19645 4.20433 4.21351 4.23388 4.23636 Alpha virt. eigenvalues -- 4.24213 4.25333 4.26016 4.27719 4.28415 Alpha virt. eigenvalues -- 4.28791 4.29600 4.30846 4.32045 4.32765 Alpha virt. eigenvalues -- 4.33251 4.34308 4.34885 4.36400 4.37962 Alpha virt. eigenvalues -- 4.40520 4.40918 4.42739 4.44014 4.44207 Alpha virt. eigenvalues -- 4.46683 4.47997 4.48721 4.50040 4.50556 Alpha virt. eigenvalues -- 4.52545 4.56120 4.57617 4.58784 4.61149 Alpha virt. eigenvalues -- 4.61816 4.62618 4.65162 4.66685 4.67547 Alpha virt. eigenvalues -- 4.67871 4.70852 4.71754 4.72270 4.73958 Alpha virt. eigenvalues -- 4.74613 4.76092 4.77011 4.79835 4.81244 Alpha virt. eigenvalues -- 4.81849 4.82567 4.83523 4.84950 4.86476 Alpha virt. eigenvalues -- 4.88259 4.89900 4.91146 4.91680 4.92990 Alpha virt. eigenvalues -- 4.93858 4.96258 4.96665 4.99898 5.00470 Alpha virt. eigenvalues -- 5.00945 5.02096 5.03209 5.03627 5.05077 Alpha virt. eigenvalues -- 5.06629 5.07875 5.08972 5.09794 5.11613 Alpha virt. eigenvalues -- 5.12646 5.15868 5.16519 5.18393 5.19142 Alpha virt. eigenvalues -- 5.19224 5.20309 5.20917 5.23383 5.24541 Alpha virt. eigenvalues -- 5.24995 5.25085 5.26398 5.28967 5.30911 Alpha virt. eigenvalues -- 5.32692 5.32939 5.34142 5.36313 5.36985 Alpha virt. eigenvalues -- 5.37783 5.39690 5.40271 5.42347 5.45356 Alpha virt. eigenvalues -- 5.47647 5.48052 5.49534 5.53273 5.54794 Alpha virt. eigenvalues -- 5.57015 5.58968 5.62248 5.65886 5.68269 Alpha virt. eigenvalues -- 5.75772 5.78817 5.81691 5.84944 5.88423 Alpha virt. eigenvalues -- 5.89390 5.92404 5.93801 5.94592 5.95529 Alpha virt. eigenvalues -- 5.97851 6.04680 6.05667 6.11320 6.24950 Alpha virt. eigenvalues -- 6.54889 6.68142 6.69590 6.78659 6.95267 Alpha virt. eigenvalues -- 7.05216 7.29338 7.43258 11.01767 11.81041 Alpha virt. eigenvalues -- 12.23082 12.31169 12.56499 12.90442 13.47610 Alpha virt. eigenvalues -- 13.59951 13.86613 14.02909 14.09512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027641 0.211906 -0.031614 0.006450 -0.045373 0.318313 2 C 0.211906 5.541439 0.234273 -0.046724 -0.117510 -0.050732 3 C -0.031614 0.234273 5.304696 0.289140 -0.041289 -0.012236 4 C 0.006450 -0.046724 0.289140 5.140347 0.306572 -0.050972 5 C -0.045373 -0.117510 -0.041289 0.306572 5.296561 0.249248 6 C 0.318313 -0.050732 -0.012236 -0.050972 0.249248 5.332581 7 H -0.037800 -0.006830 0.000971 -0.008843 -0.035550 0.385476 8 H -0.040665 0.011440 -0.001208 0.008927 -0.033668 0.399743 9 C -0.050080 0.261202 -0.034043 -0.068368 0.324991 -0.055727 10 C -0.005650 -0.061264 0.011412 0.007139 -0.060852 -0.003248 11 H 0.000456 0.009042 -0.000437 0.000234 -0.009041 -0.000771 12 H -0.001631 -0.007369 0.000415 -0.000719 0.010603 -0.000253 13 H 0.001573 -0.007975 -0.000149 -0.000012 -0.009379 0.004286 14 C 0.008204 -0.043913 -0.017290 -0.001915 -0.058264 0.007878 15 H -0.000770 0.009560 0.000576 -0.001433 -0.009683 0.000474 16 H -0.000035 -0.004793 0.001418 0.000574 -0.007167 -0.000187 17 H 0.000379 -0.009493 -0.000559 0.000150 0.010191 -0.000738 18 H 0.003194 0.020089 0.003985 -0.031332 0.380227 -0.022171 19 H 0.000214 0.005412 -0.041575 0.418639 -0.047191 -0.009052 20 H -0.001894 0.005989 -0.043152 0.424452 -0.045587 0.009002 21 H -0.009864 -0.053878 0.410747 -0.034188 0.004821 -0.001089 22 H 0.011064 -0.053976 0.427177 -0.044034 0.011333 -0.002995 23 C -0.078039 0.303924 -0.085673 0.008428 0.007697 0.012353 24 H -0.008986 -0.037144 0.011521 -0.000881 0.000800 -0.000239 25 H 0.010896 -0.035424 -0.011484 0.000483 0.000284 -0.000707 26 H -0.007071 -0.037239 -0.007961 0.000141 -0.001549 0.001606 27 H 0.458273 -0.063269 0.014056 -0.002191 0.012402 -0.063078 28 O 0.344371 -0.065702 -0.010772 0.000101 0.010392 -0.082227 29 H -0.040016 0.013901 0.000284 0.000047 -0.000188 -0.000384 7 8 9 10 11 12 1 C -0.037800 -0.040665 -0.050080 -0.005650 0.000456 -0.001631 2 C -0.006830 0.011440 0.261202 -0.061264 0.009042 -0.007369 3 C 0.000971 -0.001208 -0.034043 0.011412 -0.000437 0.000415 4 C -0.008843 0.008927 -0.068368 0.007139 0.000234 -0.000719 5 C -0.035550 -0.033668 0.324991 -0.060852 -0.009041 0.010603 6 C 0.385476 0.399743 -0.055727 -0.003248 -0.000771 -0.000253 7 H 0.545630 -0.023303 0.012424 0.000215 0.000005 0.000038 8 H -0.023303 0.555951 -0.005916 -0.003199 0.000364 0.000135 9 C 0.012424 -0.005916 5.283797 0.309791 -0.034028 -0.037442 10 C 0.000215 -0.003199 0.309791 5.127546 0.401592 0.405981 11 H 0.000005 0.000364 -0.034028 0.401592 0.548951 -0.029507 12 H 0.000038 0.000135 -0.037442 0.405981 -0.029507 0.549770 13 H 0.000281 -0.002423 -0.040058 0.415185 -0.029665 -0.033149 14 C -0.000402 -0.000138 0.297196 -0.085318 -0.008791 -0.010353 15 H -0.000001 -0.000055 -0.035177 -0.007911 0.002768 -0.000455 16 H -0.000038 0.000001 -0.045251 0.008641 0.000071 0.000014 17 H 0.000032 0.000020 -0.034261 -0.010135 -0.000753 0.002698 18 H -0.001792 -0.006466 -0.040423 -0.002609 0.002436 -0.000318 19 H 0.003339 0.000310 0.009422 -0.000317 -0.000007 0.000031 20 H 0.000462 -0.000431 -0.003981 -0.000169 -0.000013 0.000009 21 H 0.001320 -0.000099 0.014378 -0.000164 0.000035 -0.000014 22 H 0.000199 0.000108 -0.004173 -0.000286 0.000012 -0.000014 23 C -0.000958 -0.000508 -0.069015 -0.005597 -0.000369 0.000518 24 H 0.000016 -0.000038 -0.008923 0.001672 -0.000052 0.000188 25 H 0.000026 0.000042 -0.009972 -0.000503 -0.000093 0.000372 26 H -0.000090 -0.000068 0.010497 -0.000237 0.000039 -0.000181 27 H 0.007603 -0.011134 0.001160 -0.001305 0.000459 0.000233 28 O 0.010551 0.004008 0.004322 -0.000028 -0.000003 0.000003 29 H 0.000297 0.000363 -0.001308 0.000036 -0.000009 0.000008 13 14 15 16 17 18 1 C 0.001573 0.008204 -0.000770 -0.000035 0.000379 0.003194 2 C -0.007975 -0.043913 0.009560 -0.004793 -0.009493 0.020089 3 C -0.000149 -0.017290 0.000576 0.001418 -0.000559 0.003985 4 C -0.000012 -0.001915 -0.001433 0.000574 0.000150 -0.031332 5 C -0.009379 -0.058264 -0.009683 -0.007167 0.010191 0.380227 6 C 0.004286 0.007878 0.000474 -0.000187 -0.000738 -0.022171 7 H 0.000281 -0.000402 -0.000001 -0.000038 0.000032 -0.001792 8 H -0.002423 -0.000138 -0.000055 0.000001 0.000020 -0.006466 9 C -0.040058 0.297196 -0.035177 -0.045251 -0.034261 -0.040423 10 C 0.415185 -0.085318 -0.007911 0.008641 -0.010135 -0.002609 11 H -0.029665 -0.008791 0.002768 0.000071 -0.000753 0.002436 12 H -0.033149 -0.010353 -0.000455 0.000014 0.002698 -0.000318 13 H 0.562017 0.009070 -0.000010 -0.000403 0.000174 -0.000241 14 C 0.009070 5.133460 0.405265 0.418943 0.402637 -0.003076 15 H -0.000010 0.405265 0.543381 -0.029663 -0.029176 0.003013 16 H -0.000403 0.418943 -0.029663 0.556317 -0.032954 -0.000021 17 H 0.000174 0.402637 -0.029176 -0.032954 0.552962 -0.000387 18 H -0.000241 -0.003076 0.003013 -0.000021 -0.000387 0.566281 19 H -0.000025 0.000048 -0.000090 0.000225 0.000042 -0.000138 20 H 0.000000 -0.001351 0.000546 -0.003463 0.000204 -0.005329 21 H -0.000003 -0.000172 0.000042 0.000066 -0.000035 -0.000190 22 H 0.000018 -0.003448 0.000048 -0.003203 0.000508 -0.000479 23 C -0.000683 -0.000165 -0.000128 -0.000720 0.000369 -0.000009 24 H -0.000086 -0.000991 -0.000096 0.000065 0.000307 -0.000030 25 H -0.000019 0.002010 -0.000042 0.000123 -0.000299 -0.000020 26 H -0.000060 -0.000269 0.000042 -0.000082 -0.000131 0.000051 27 H -0.002232 -0.000652 0.000018 -0.000039 0.000001 -0.000590 28 O -0.000029 -0.000097 0.000004 -0.000013 -0.000003 -0.000246 29 H 0.000010 0.000044 -0.000002 0.000002 0.000002 -0.000011 19 20 21 22 23 24 1 C 0.000214 -0.001894 -0.009864 0.011064 -0.078039 -0.008986 2 C 0.005412 0.005989 -0.053878 -0.053976 0.303924 -0.037144 3 C -0.041575 -0.043152 0.410747 0.427177 -0.085673 0.011521 4 C 0.418639 0.424452 -0.034188 -0.044034 0.008428 -0.000881 5 C -0.047191 -0.045587 0.004821 0.011333 0.007697 0.000800 6 C -0.009052 0.009002 -0.001089 -0.002995 0.012353 -0.000239 7 H 0.003339 0.000462 0.001320 0.000199 -0.000958 0.000016 8 H 0.000310 -0.000431 -0.000099 0.000108 -0.000508 -0.000038 9 C 0.009422 -0.003981 0.014378 -0.004173 -0.069015 -0.008923 10 C -0.000317 -0.000169 -0.000164 -0.000286 -0.005597 0.001672 11 H -0.000007 -0.000013 0.000035 0.000012 -0.000369 -0.000052 12 H 0.000031 0.000009 -0.000014 -0.000014 0.000518 0.000188 13 H -0.000025 0.000000 -0.000003 0.000018 -0.000683 -0.000086 14 C 0.000048 -0.001351 -0.000172 -0.003448 -0.000165 -0.000991 15 H -0.000090 0.000546 0.000042 0.000048 -0.000128 -0.000096 16 H 0.000225 -0.003463 0.000066 -0.003203 -0.000720 0.000065 17 H 0.000042 0.000204 -0.000035 0.000508 0.000369 0.000307 18 H -0.000138 -0.005329 -0.000190 -0.000479 -0.000009 -0.000030 19 H 0.556229 -0.030092 -0.008635 0.004181 -0.000308 0.000029 20 H -0.030092 0.562820 0.004320 -0.013919 -0.000419 0.000037 21 H -0.008635 0.004320 0.507545 -0.027054 -0.004899 -0.000246 22 H 0.004181 -0.013919 -0.027054 0.559332 -0.010424 0.000115 23 C -0.000308 -0.000419 -0.004899 -0.010424 5.117359 0.401254 24 H 0.000029 0.000037 -0.000246 0.000115 0.401254 0.567823 25 H 0.000001 -0.000092 -0.000360 0.003041 0.407226 -0.033277 26 H -0.000017 -0.000005 0.002191 -0.001068 0.403354 -0.028217 27 H -0.000010 0.000134 0.001999 -0.000248 -0.022292 0.004487 28 O -0.000540 0.000079 0.025497 0.000523 -0.002985 -0.000497 29 H 0.000036 -0.000005 -0.002318 0.000030 0.000567 -0.000006 25 26 27 28 29 1 C 0.010896 -0.007071 0.458273 0.344371 -0.040016 2 C -0.035424 -0.037239 -0.063269 -0.065702 0.013901 3 C -0.011484 -0.007961 0.014056 -0.010772 0.000284 4 C 0.000483 0.000141 -0.002191 0.000101 0.000047 5 C 0.000284 -0.001549 0.012402 0.010392 -0.000188 6 C -0.000707 0.001606 -0.063078 -0.082227 -0.000384 7 H 0.000026 -0.000090 0.007603 0.010551 0.000297 8 H 0.000042 -0.000068 -0.011134 0.004008 0.000363 9 C -0.009972 0.010497 0.001160 0.004322 -0.001308 10 C -0.000503 -0.000237 -0.001305 -0.000028 0.000036 11 H -0.000093 0.000039 0.000459 -0.000003 -0.000009 12 H 0.000372 -0.000181 0.000233 0.000003 0.000008 13 H -0.000019 -0.000060 -0.002232 -0.000029 0.000010 14 C 0.002010 -0.000269 -0.000652 -0.000097 0.000044 15 H -0.000042 0.000042 0.000018 0.000004 -0.000002 16 H 0.000123 -0.000082 -0.000039 -0.000013 0.000002 17 H -0.000299 -0.000131 0.000001 -0.000003 0.000002 18 H -0.000020 0.000051 -0.000590 -0.000246 -0.000011 19 H 0.000001 -0.000017 -0.000010 -0.000540 0.000036 20 H -0.000092 -0.000005 0.000134 0.000079 -0.000005 21 H -0.000360 0.002191 0.001999 0.025497 -0.002318 22 H 0.003041 -0.001068 -0.000248 0.000523 0.000030 23 C 0.407226 0.403354 -0.022292 -0.002985 0.000567 24 H -0.033277 -0.028217 0.004487 -0.000497 -0.000006 25 H 0.559523 -0.027928 -0.000240 -0.000156 0.000077 26 H -0.027928 0.527523 -0.000887 0.011455 -0.000882 27 H -0.000240 -0.000887 0.559536 -0.037566 -0.010173 28 O -0.000156 0.011455 -0.037566 7.858958 0.316082 29 H 0.000077 -0.000882 -0.010173 0.316082 0.472257 Mulliken charges: 1 1 C -0.043448 2 C 0.075060 3 C -0.371228 4 C -0.320211 5 C -0.103833 6 C -0.364156 7 H 0.146721 8 H 0.147903 9 C 0.048967 10 C -0.440418 11 H 0.147074 12 H 0.150391 13 H 0.133986 14 C -0.448152 15 H 0.148953 16 H 0.141568 17 H 0.148247 18 H 0.136603 19 H 0.139836 20 H 0.141849 21 H 0.170246 22 H 0.147630 23 C -0.379858 24 H 0.131394 25 H 0.136513 26 H 0.157042 27 H 0.155549 28 O -0.385485 29 H 0.251259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.112101 2 C 0.075060 3 C -0.053352 4 C -0.038526 5 C 0.032770 6 C -0.069532 9 C 0.048967 10 C -0.008968 14 C -0.009384 23 C 0.045091 28 O -0.134226 APT charges: 1 1 C 0.448651 2 C 0.026679 3 C 0.019752 4 C 0.048574 5 C 0.061208 6 C -0.021552 7 H -0.020169 8 H -0.027548 9 C 0.066331 10 C 0.010988 11 H -0.017064 12 H -0.014400 13 H -0.003865 14 C 0.013062 15 H -0.016422 16 H 0.001064 17 H -0.013518 18 H -0.046126 19 H -0.030243 20 H -0.030639 21 H 0.007661 22 H -0.025078 23 C 0.021450 24 H -0.016054 25 H -0.012032 26 H 0.003870 27 H -0.068561 28 O -0.618444 29 H 0.252424 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.380090 2 C 0.026679 3 C 0.002336 4 C -0.012308 5 C 0.015081 6 C -0.069270 9 C 0.066331 10 C -0.024341 14 C -0.015814 23 C -0.002765 28 O -0.366019 Electronic spatial extent (au): = 1527.8503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0997 Y= -0.2776 Z= 1.3713 Tot= 1.4026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.8616 YY= -71.3973 ZZ= -69.4462 XY= 0.7820 XZ= -4.3253 YZ= 0.2784 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0401 YY= -1.4956 ZZ= 0.4555 XY= 0.7820 XZ= -4.3253 YZ= 0.2784 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.3117 YYY= 0.6970 ZZZ= 2.1092 XYY= -2.7196 XXY= -3.1825 XXZ= 14.0119 XZZ= -7.8299 YZZ= 1.0892 YYZ= 0.9130 XYZ= -1.7909 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -811.5033 YYYY= -655.0621 ZZZZ= -563.9985 XXXY= -4.2536 XXXZ= -43.0398 YYYX= 0.1337 YYYZ= 2.2232 ZZZX= -13.1304 ZZZY= -1.2530 XXYY= -251.8942 XXZZ= -228.6237 YYZZ= -203.6522 XXYZ= 0.9722 YYXZ= 0.6612 ZZXY= -5.6747 N-N= 7.195862580665D+02 E-N=-2.523988917502D+03 KE= 4.642262731114D+02 Exact polarizability: 115.105 1.270 110.362 -0.073 -0.018 108.411 Approx polarizability: 138.217 0.524 135.128 0.043 -0.189 136.251 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 --- -31.2954 -16.6269 -0.0009 -0.0006 0.0005 8.7856 Low frequencies --- 73.4767 172.3062 205.8234 Diagonal vibrational polarizability: 8.6505672 50.3148039 3.1716337 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 -- 72.1592 172.1680 205.8207 Red. masses -- 1.6430 1.4225 1.2115 Frc consts -- 0.0050 0.0248 0.0302 IR Inten -- 0.3034 0.0306 3.2207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.01 -0.01 2 6 0.01 0.02 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.00 3 6 0.02 0.06 -0.01 0.01 -0.04 0.00 -0.03 -0.02 0.02 4 6 -0.09 0.02 0.01 0.02 -0.03 -0.01 0.04 0.00 0.01 5 6 -0.01 0.01 0.00 0.01 -0.02 -0.02 0.01 0.02 0.01 6 6 0.04 0.03 0.06 -0.01 -0.02 -0.04 0.01 0.02 0.01 7 1 0.03 -0.01 0.18 -0.01 0.00 -0.09 0.01 0.02 0.03 8 1 0.12 0.12 0.06 -0.04 -0.07 -0.04 0.02 0.04 0.01 9 6 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 10 6 0.03 0.02 -0.02 -0.03 -0.05 0.03 0.02 -0.06 0.03 11 1 -0.19 -0.21 0.14 -0.14 -0.17 0.09 -0.19 -0.33 0.12 12 1 0.35 -0.08 -0.10 0.12 -0.09 0.05 0.35 -0.16 0.04 13 1 -0.08 0.35 -0.11 -0.09 0.06 -0.03 -0.07 0.19 -0.05 14 6 0.01 -0.04 -0.01 0.00 0.08 0.02 -0.02 0.05 -0.02 15 1 0.09 0.19 0.18 0.19 0.47 0.25 -0.09 -0.17 -0.21 16 1 0.08 -0.36 0.07 0.13 -0.30 0.11 -0.11 0.34 -0.09 17 1 -0.14 0.01 -0.28 -0.33 0.20 -0.29 0.12 0.00 0.22 18 1 -0.01 -0.01 -0.04 0.00 -0.02 0.00 0.01 0.03 0.03 19 1 -0.18 0.11 0.07 0.03 -0.04 -0.01 0.09 -0.05 -0.01 20 1 -0.16 -0.08 -0.02 0.02 -0.03 -0.02 0.08 0.06 0.03 21 1 0.05 0.12 -0.09 0.01 -0.04 0.00 -0.05 -0.07 0.07 22 1 0.12 0.03 0.04 0.01 -0.03 0.00 -0.10 -0.02 -0.02 23 6 0.01 0.03 0.07 -0.02 -0.03 -0.05 0.03 0.00 -0.02 24 1 0.05 -0.01 0.09 0.17 -0.02 -0.10 0.33 -0.01 -0.08 25 1 -0.02 0.06 0.05 -0.17 -0.05 -0.20 -0.16 -0.07 -0.24 26 1 0.00 0.06 0.12 -0.09 -0.02 0.14 -0.05 0.08 0.24 27 1 -0.11 0.03 -0.04 0.08 -0.02 0.02 -0.06 0.03 -0.02 28 8 0.01 -0.12 -0.08 0.00 0.09 0.06 -0.01 -0.03 -0.03 29 1 -0.02 -0.11 -0.10 0.02 0.15 0.08 -0.02 0.14 -0.01 4 5 6 A A A Frequencies -- 223.4536 225.5469 241.2499 Red. masses -- 1.3718 1.2487 1.5405 Frc consts -- 0.0404 0.0374 0.0528 IR Inten -- 50.2659 0.5354 20.5296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 0.01 -0.01 0.02 0.01 0.01 0.01 0.00 -0.01 0.01 3 6 0.02 -0.01 0.01 0.00 0.01 0.01 -0.03 -0.01 0.02 4 6 0.02 -0.01 0.02 -0.06 0.00 0.02 -0.02 -0.01 0.01 5 6 0.00 -0.01 0.02 -0.01 -0.01 0.01 0.00 -0.01 0.00 6 6 -0.02 -0.02 0.00 0.00 0.02 0.03 0.01 0.01 0.02 7 1 -0.01 -0.01 -0.02 0.00 0.02 0.06 0.00 0.01 0.06 8 1 -0.05 -0.02 0.00 0.02 0.04 0.03 0.04 0.03 0.02 9 6 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 10 6 0.05 0.02 -0.02 0.00 -0.03 0.02 0.00 -0.05 0.02 11 1 0.12 0.11 -0.08 0.24 0.23 -0.17 0.01 -0.06 -0.02 12 1 -0.07 0.06 -0.04 -0.37 0.08 0.10 -0.02 -0.04 0.06 13 1 0.09 -0.06 0.02 0.12 -0.39 0.12 0.01 -0.10 0.03 14 6 -0.01 -0.03 -0.03 -0.02 0.05 -0.01 -0.05 0.12 -0.04 15 1 0.01 -0.02 -0.03 0.04 0.12 -0.01 0.05 0.23 -0.07 16 1 -0.02 -0.06 -0.02 -0.02 0.02 0.00 -0.06 0.09 -0.03 17 1 -0.01 -0.03 -0.07 -0.10 0.08 -0.03 -0.19 0.17 -0.06 18 1 0.00 0.00 0.03 -0.03 -0.02 -0.01 0.00 -0.01 0.00 19 1 0.02 -0.01 0.02 -0.09 0.04 0.04 -0.02 -0.01 0.02 20 1 0.02 -0.02 0.03 -0.09 -0.04 0.00 -0.03 -0.01 0.00 21 1 0.02 -0.01 0.00 0.00 0.05 -0.02 -0.04 -0.01 0.05 22 1 0.03 -0.01 0.02 0.03 -0.01 0.02 -0.06 -0.02 0.00 23 6 -0.09 0.00 0.08 0.07 0.00 -0.01 0.13 -0.02 -0.02 24 1 -0.01 -0.04 0.09 0.43 0.00 -0.09 -0.20 0.01 0.04 25 1 -0.20 0.10 0.00 -0.16 -0.09 -0.27 0.42 -0.07 0.27 26 1 -0.16 -0.03 0.23 -0.03 0.10 0.30 0.29 0.00 -0.40 27 1 -0.03 -0.02 -0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.01 28 8 0.02 0.01 -0.08 0.02 -0.05 -0.05 -0.01 -0.06 -0.03 29 1 -0.04 0.87 0.02 0.00 -0.16 -0.08 -0.03 0.47 0.05 7 8 9 A A A Frequencies -- 243.2248 262.1092 320.8392 Red. masses -- 2.1446 2.3675 2.8820 Frc consts -- 0.0748 0.0958 0.1748 IR Inten -- 25.8812 0.3172 3.6868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 -0.03 -0.03 0.00 -0.09 0.01 0.00 2 6 0.00 -0.01 0.03 -0.02 -0.03 0.00 -0.03 0.06 0.03 3 6 0.03 -0.05 0.04 -0.03 -0.04 0.00 0.06 0.06 0.01 4 6 0.06 -0.04 0.06 0.07 -0.02 -0.01 0.12 0.07 -0.01 5 6 -0.01 0.00 0.07 0.01 -0.02 0.01 -0.02 0.05 0.03 6 6 -0.07 0.01 -0.01 -0.04 -0.05 -0.05 -0.08 0.00 -0.06 7 1 -0.03 -0.01 -0.08 -0.02 -0.05 -0.13 -0.06 0.03 -0.19 8 1 -0.15 0.00 0.00 -0.09 -0.09 -0.04 -0.18 -0.08 -0.05 9 6 0.00 0.00 0.01 -0.02 -0.01 -0.01 -0.01 0.03 0.04 10 6 0.13 -0.05 -0.01 -0.06 0.18 -0.08 0.16 -0.03 0.02 11 1 0.14 -0.10 -0.10 -0.09 0.24 0.06 0.23 -0.05 -0.15 12 1 0.17 -0.06 0.00 -0.04 0.16 -0.24 0.14 -0.02 0.05 13 1 0.17 -0.04 0.04 -0.10 0.31 -0.11 0.26 -0.11 0.12 14 6 -0.08 0.05 -0.11 -0.04 -0.02 -0.04 -0.03 -0.11 -0.01 15 1 0.03 0.15 -0.17 -0.02 0.03 -0.02 -0.02 0.00 0.15 16 1 -0.14 0.01 -0.08 -0.04 -0.07 -0.02 0.01 -0.36 0.06 17 1 -0.19 0.09 -0.17 -0.07 -0.01 -0.10 -0.05 -0.11 -0.25 18 1 -0.03 0.01 0.13 0.01 -0.01 0.03 -0.04 0.06 0.07 19 1 0.09 -0.07 0.03 0.14 -0.08 -0.05 0.18 0.03 -0.11 20 1 0.10 -0.01 0.10 0.11 0.06 0.01 0.19 0.14 0.05 21 1 0.03 -0.09 0.04 -0.05 -0.11 0.06 0.07 0.00 -0.02 22 1 0.01 -0.05 0.03 -0.10 -0.01 -0.04 0.07 0.13 0.04 23 6 -0.04 0.00 0.09 0.19 -0.01 0.14 0.04 0.03 -0.10 24 1 -0.17 -0.05 0.15 0.43 -0.15 0.18 0.12 0.13 -0.19 25 1 0.03 0.09 0.18 0.15 -0.08 0.07 0.03 -0.12 -0.16 26 1 -0.01 -0.02 0.01 0.21 0.25 0.29 0.05 0.06 -0.12 27 1 -0.05 -0.01 0.00 -0.01 -0.07 0.02 -0.10 -0.01 0.02 28 8 0.01 0.10 -0.10 -0.05 0.01 0.03 -0.14 -0.12 0.07 29 1 -0.04 -0.61 -0.27 -0.02 -0.02 0.05 -0.07 0.11 0.18 10 11 12 A A A Frequencies -- 352.0066 374.6412 402.7934 Red. masses -- 2.7068 2.0030 2.6348 Frc consts -- 0.1976 0.1656 0.2519 IR Inten -- 4.2763 0.1683 0.5338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.09 -0.01 -0.06 0.01 -0.05 -0.01 -0.03 2 6 0.01 0.01 0.13 0.01 -0.03 0.04 -0.02 -0.03 -0.03 3 6 -0.14 0.07 0.13 0.17 0.06 -0.04 -0.11 -0.04 -0.01 4 6 -0.02 0.07 -0.04 -0.07 0.00 -0.01 -0.08 -0.03 -0.01 5 6 0.02 -0.03 -0.03 -0.04 -0.05 0.01 -0.03 -0.02 -0.03 6 6 0.00 -0.11 -0.03 -0.04 -0.07 0.01 -0.04 0.00 -0.03 7 1 0.01 -0.09 -0.12 -0.04 -0.07 -0.01 -0.03 -0.02 0.00 8 1 -0.02 -0.20 -0.03 -0.05 -0.07 0.01 -0.03 0.04 -0.03 9 6 0.02 -0.01 0.06 -0.01 -0.03 0.04 0.02 -0.02 -0.01 10 6 0.03 0.08 0.02 0.05 0.08 -0.02 0.19 0.04 -0.07 11 1 0.00 0.11 0.12 0.02 0.06 0.04 0.24 0.03 -0.20 12 1 0.06 0.07 -0.10 0.14 0.04 -0.17 0.22 0.01 -0.20 13 1 0.00 0.21 0.00 0.06 0.25 0.00 0.30 0.12 0.07 14 6 -0.01 -0.03 0.01 -0.06 0.08 -0.01 0.16 0.10 0.17 15 1 0.02 0.01 0.02 -0.04 -0.02 -0.20 0.11 0.12 0.30 16 1 -0.06 -0.10 0.04 -0.12 0.31 -0.07 0.38 0.18 0.10 17 1 -0.04 -0.03 -0.08 -0.04 0.08 0.18 0.10 0.13 0.36 18 1 0.02 -0.06 -0.09 -0.05 -0.08 -0.03 -0.07 -0.05 -0.03 19 1 0.03 0.02 -0.06 -0.21 0.15 0.01 -0.06 -0.05 0.02 20 1 -0.04 0.18 -0.12 -0.13 -0.16 0.00 -0.08 0.01 -0.04 21 1 -0.17 0.06 0.29 0.24 0.20 -0.29 -0.12 -0.03 0.06 22 1 -0.27 0.15 0.07 0.41 0.06 0.13 -0.14 -0.07 -0.05 23 6 0.00 -0.05 -0.12 0.01 -0.06 -0.05 0.00 -0.03 0.03 24 1 0.02 0.18 -0.27 0.05 0.03 -0.12 0.00 -0.09 0.06 25 1 -0.01 -0.24 -0.19 -0.03 -0.15 -0.12 0.02 -0.01 0.05 26 1 0.00 -0.16 -0.20 -0.01 -0.10 -0.04 0.01 0.02 0.04 27 1 -0.11 -0.14 0.16 0.03 -0.08 0.04 -0.03 -0.01 -0.03 28 8 0.10 0.03 -0.12 -0.02 0.03 0.04 -0.08 0.00 -0.02 29 1 -0.04 -0.03 -0.27 -0.01 0.05 0.05 -0.05 -0.02 0.00 13 14 15 A A A Frequencies -- 434.9538 462.5462 502.7892 Red. masses -- 1.9893 2.5335 3.2212 Frc consts -- 0.2217 0.3194 0.4798 IR Inten -- 0.1973 2.7975 0.1794 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 -0.10 -0.09 -0.01 -0.11 0.01 0.10 2 6 0.01 0.04 -0.02 -0.10 -0.02 0.01 -0.02 0.00 0.11 3 6 -0.02 -0.03 0.03 0.01 -0.01 -0.03 0.05 0.05 0.11 4 6 -0.12 -0.04 0.11 0.02 0.01 -0.01 0.03 0.01 0.05 5 6 0.10 0.07 0.03 0.11 0.05 -0.04 0.01 0.00 0.03 6 6 -0.01 -0.07 -0.13 0.15 -0.07 0.07 -0.04 0.02 0.05 7 1 0.08 -0.05 -0.45 0.25 -0.30 0.36 0.01 -0.01 -0.02 8 1 -0.30 -0.24 -0.10 0.36 0.17 0.05 -0.08 -0.05 0.05 9 6 0.04 0.09 -0.01 -0.05 0.08 -0.01 0.09 -0.04 -0.13 10 6 0.00 0.00 0.04 0.02 -0.03 0.03 -0.11 -0.08 -0.15 11 1 -0.05 -0.08 0.04 0.06 -0.07 -0.13 -0.15 -0.02 0.03 12 1 0.04 0.00 0.17 0.00 -0.01 0.13 -0.20 -0.05 -0.05 13 1 -0.06 -0.06 -0.02 0.09 -0.13 0.09 -0.26 -0.17 -0.33 14 6 0.04 0.00 -0.03 -0.03 -0.04 0.03 0.21 0.03 -0.11 15 1 -0.02 -0.09 -0.04 -0.14 -0.10 0.13 0.18 0.04 -0.03 16 1 -0.03 -0.01 -0.02 -0.01 -0.13 0.05 0.37 0.07 -0.15 17 1 0.16 -0.04 -0.06 0.10 -0.09 -0.05 0.19 0.04 0.01 18 1 0.15 0.12 0.04 0.23 0.13 -0.08 -0.02 0.00 0.07 19 1 -0.25 0.08 0.38 -0.02 0.03 0.11 0.04 0.01 -0.02 20 1 -0.30 -0.24 -0.04 -0.05 -0.06 -0.07 0.07 0.08 0.07 21 1 -0.01 0.03 0.00 0.04 -0.03 -0.13 0.10 0.07 -0.07 22 1 0.03 -0.14 0.02 0.09 0.03 0.04 0.20 0.10 0.24 23 6 0.02 0.06 -0.01 0.03 -0.03 0.00 0.00 -0.04 0.00 24 1 0.03 0.03 0.01 0.13 -0.06 -0.01 0.01 0.08 -0.08 25 1 0.04 0.05 0.01 0.08 -0.18 0.01 0.00 -0.15 -0.03 26 1 0.03 0.10 -0.01 0.09 0.12 -0.02 0.01 -0.07 -0.05 27 1 0.01 -0.11 0.02 -0.07 -0.14 0.03 -0.22 -0.01 0.12 28 8 -0.02 -0.01 0.01 -0.10 0.16 -0.05 -0.09 0.03 -0.02 29 1 0.01 0.01 0.04 -0.15 0.05 -0.12 -0.15 0.00 -0.08 16 17 18 A A A Frequencies -- 528.1457 585.5846 601.8580 Red. masses -- 2.9799 3.9660 3.2960 Frc consts -- 0.4897 0.8013 0.7034 IR Inten -- 4.1537 0.6950 0.4294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.12 0.04 -0.14 -0.09 -0.01 0.11 0.10 2 6 0.10 -0.04 0.01 0.02 -0.09 -0.13 -0.08 -0.11 0.05 3 6 -0.01 0.01 0.02 -0.08 0.11 -0.15 -0.01 -0.03 -0.03 4 6 -0.02 0.01 -0.05 -0.02 0.24 0.09 -0.01 0.00 -0.08 5 6 0.04 -0.05 -0.03 -0.05 0.09 0.16 0.02 0.12 -0.08 6 6 0.04 0.07 -0.05 -0.09 -0.09 0.14 -0.01 0.15 -0.06 7 1 0.05 -0.02 0.15 0.02 -0.17 0.00 -0.05 0.27 -0.26 8 1 0.13 0.25 -0.05 -0.30 -0.02 0.17 -0.08 -0.11 -0.07 9 6 0.16 -0.07 0.10 0.04 0.03 -0.01 0.00 0.10 -0.01 10 6 0.02 0.06 0.16 0.00 0.00 0.03 0.02 0.04 0.07 11 1 0.01 0.20 0.37 -0.05 -0.10 0.00 0.00 -0.05 -0.01 12 1 -0.10 0.08 0.09 0.04 0.00 0.21 0.06 0.04 0.19 13 1 -0.10 0.07 0.04 -0.04 -0.11 -0.02 0.03 -0.03 0.07 14 6 0.07 -0.01 -0.09 0.08 0.00 -0.06 0.01 0.00 -0.02 15 1 0.20 0.01 -0.31 0.13 0.06 -0.07 -0.10 -0.09 0.05 16 1 -0.19 0.01 -0.05 0.05 -0.01 -0.05 -0.01 -0.09 0.01 17 1 0.00 0.01 -0.18 0.02 0.02 -0.09 0.18 -0.06 -0.11 18 1 -0.10 -0.17 -0.04 -0.01 0.03 -0.02 -0.02 0.12 -0.01 19 1 -0.07 0.05 0.01 0.10 0.12 -0.05 -0.05 0.02 0.05 20 1 -0.09 -0.04 -0.12 0.11 0.32 0.24 -0.08 -0.08 -0.13 21 1 -0.08 0.04 0.23 -0.13 0.09 0.01 0.04 0.02 -0.21 22 1 -0.18 0.00 -0.10 -0.17 0.04 -0.25 0.14 0.12 0.13 23 6 -0.01 -0.06 0.02 0.01 -0.15 0.00 -0.01 -0.28 0.07 24 1 -0.08 -0.03 0.01 0.02 -0.22 0.05 0.04 -0.34 0.10 25 1 -0.09 0.06 -0.02 0.02 -0.12 0.02 0.04 -0.35 0.10 26 1 -0.09 -0.21 0.06 0.02 -0.10 0.02 0.03 -0.17 0.06 27 1 -0.07 0.03 -0.13 0.21 -0.07 -0.16 -0.02 0.20 0.03 28 8 -0.18 0.03 0.01 0.03 0.02 0.02 0.06 -0.04 -0.01 29 1 -0.04 -0.06 0.13 0.07 -0.01 0.05 -0.02 0.01 -0.07 19 20 21 A A A Frequencies -- 661.6133 764.3444 789.1028 Red. masses -- 3.4554 2.4743 1.9883 Frc consts -- 0.8912 0.8517 0.7294 IR Inten -- 1.1875 0.8740 3.8905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.13 0.03 -0.08 -0.08 -0.05 0.03 0.12 2 6 -0.07 0.04 -0.01 0.13 0.01 0.05 0.13 -0.01 0.00 3 6 -0.01 -0.10 -0.10 0.09 0.00 0.13 0.06 -0.02 -0.11 4 6 -0.02 -0.11 -0.09 -0.01 -0.06 -0.03 0.03 -0.01 -0.08 5 6 -0.13 -0.01 -0.05 -0.12 0.04 -0.05 0.03 0.06 0.00 6 6 -0.10 -0.08 0.10 -0.08 -0.02 -0.03 -0.03 -0.04 0.12 7 1 -0.15 -0.06 0.18 -0.11 -0.13 0.33 0.00 0.03 -0.14 8 1 0.08 -0.12 0.08 0.17 0.27 -0.05 -0.14 -0.30 0.12 9 6 0.06 0.09 0.00 -0.05 0.17 -0.05 0.01 0.01 0.00 10 6 0.05 0.08 0.17 -0.02 0.02 -0.03 0.00 -0.02 -0.05 11 1 0.01 0.05 0.21 -0.05 -0.15 -0.21 -0.01 -0.02 -0.05 12 1 0.04 0.10 0.31 0.06 0.02 0.20 -0.01 -0.02 -0.05 13 1 -0.01 0.01 0.11 0.02 -0.10 0.00 -0.02 -0.03 -0.06 14 6 0.15 0.02 -0.11 0.00 0.04 -0.02 -0.03 0.00 0.04 15 1 0.14 -0.02 -0.14 -0.18 -0.07 0.16 -0.02 0.00 0.01 16 1 0.06 -0.04 -0.08 0.06 -0.09 0.01 -0.10 0.00 0.05 17 1 0.23 -0.01 -0.22 0.21 -0.04 -0.10 -0.05 0.01 0.03 18 1 -0.16 -0.05 -0.06 -0.07 0.13 0.05 0.12 0.11 -0.04 19 1 0.05 -0.17 -0.19 -0.07 0.01 -0.11 -0.17 0.18 0.09 20 1 0.10 -0.06 0.04 0.02 -0.09 0.02 -0.10 -0.33 -0.07 21 1 0.02 -0.13 -0.21 0.01 0.05 0.42 -0.06 -0.14 0.31 22 1 0.06 -0.09 -0.05 -0.16 -0.01 -0.04 -0.32 0.03 -0.35 23 6 0.00 0.13 -0.03 0.03 -0.06 0.02 0.04 0.00 0.00 24 1 0.08 0.07 -0.01 -0.03 0.02 -0.01 -0.08 0.07 -0.02 25 1 0.08 0.04 0.03 -0.04 -0.01 -0.03 -0.07 0.18 -0.05 26 1 0.07 0.32 -0.06 -0.03 -0.22 0.04 -0.06 -0.23 0.05 27 1 -0.06 -0.06 0.15 0.05 -0.14 -0.03 -0.12 0.10 0.06 28 8 0.05 0.00 0.00 0.01 -0.01 0.02 -0.05 0.00 -0.02 29 1 -0.09 0.04 -0.13 0.12 -0.03 0.12 -0.16 0.00 -0.11 22 23 24 A A A Frequencies -- 849.5573 856.3457 905.5321 Red. masses -- 1.9126 1.7442 2.1979 Frc consts -- 0.8133 0.7536 1.0619 IR Inten -- 5.8072 0.1230 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.04 -0.02 0.00 0.05 0.00 0.09 0.04 2 6 0.04 -0.01 -0.03 0.11 0.01 0.01 -0.03 -0.01 -0.09 3 6 -0.02 0.03 0.07 -0.03 -0.06 -0.03 0.10 -0.06 0.11 4 6 -0.05 -0.06 -0.06 -0.07 0.01 0.07 0.00 0.15 0.09 5 6 0.07 -0.12 0.04 -0.08 0.12 -0.06 -0.08 -0.07 -0.08 6 6 0.02 -0.05 0.12 0.06 -0.02 -0.04 0.07 -0.07 -0.01 7 1 -0.04 0.13 -0.19 0.13 -0.08 -0.07 -0.03 0.06 -0.07 8 1 -0.27 -0.23 0.16 0.17 -0.13 -0.06 0.21 -0.32 -0.04 9 6 -0.03 0.06 -0.03 0.02 0.00 0.00 -0.02 0.01 0.00 10 6 0.00 0.04 0.02 0.01 -0.01 0.00 -0.01 0.02 0.01 11 1 -0.03 -0.09 -0.10 0.01 0.03 0.04 0.00 -0.03 -0.07 12 1 0.09 0.03 0.18 -0.03 0.00 -0.04 0.05 0.01 0.04 13 1 0.03 -0.05 0.05 -0.02 0.01 -0.02 0.05 0.01 0.07 14 6 -0.02 0.02 -0.01 -0.04 -0.02 0.02 0.01 0.01 -0.02 15 1 -0.15 -0.06 0.11 0.01 0.02 -0.01 -0.01 -0.01 0.01 16 1 0.05 -0.06 0.00 -0.04 0.02 0.01 0.03 -0.01 -0.01 17 1 0.13 -0.04 -0.06 -0.10 0.01 0.03 0.05 -0.01 -0.03 18 1 0.25 -0.03 -0.05 -0.08 0.07 -0.14 -0.15 -0.24 -0.30 19 1 0.13 -0.22 -0.30 0.27 -0.33 -0.05 -0.12 0.28 0.00 20 1 0.05 0.29 -0.12 0.19 0.34 0.24 0.00 0.01 0.18 21 1 0.02 0.28 -0.09 0.03 0.21 -0.21 0.06 -0.27 0.24 22 1 0.17 -0.04 0.17 0.23 -0.30 0.04 -0.08 -0.09 -0.02 23 6 0.02 0.00 -0.02 0.05 -0.02 0.01 -0.02 -0.03 -0.05 24 1 -0.05 -0.08 0.05 -0.10 0.05 0.00 0.01 -0.36 0.16 25 1 -0.02 0.17 0.00 -0.07 0.20 -0.05 0.05 0.17 0.08 26 1 -0.04 -0.07 0.06 -0.07 -0.28 0.07 0.00 0.18 0.08 27 1 0.03 0.20 -0.14 -0.09 -0.06 0.10 0.02 0.16 -0.03 28 8 -0.07 0.01 -0.03 -0.03 0.00 0.00 -0.03 0.00 -0.02 29 1 0.02 -0.03 0.05 -0.07 0.00 -0.04 -0.08 0.01 -0.07 25 26 27 A A A Frequencies -- 941.3952 956.8050 968.2145 Red. masses -- 2.2371 1.5557 1.7154 Frc consts -- 1.1681 0.8391 0.9475 IR Inten -- 0.6064 5.4489 1.6944 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.04 0.04 -0.02 -0.07 0.00 0.01 0.00 2 6 -0.01 -0.02 -0.05 -0.03 0.02 0.07 -0.01 0.01 -0.03 3 6 0.04 -0.06 0.15 0.05 -0.05 -0.02 0.02 0.09 0.01 4 6 -0.02 0.00 -0.10 -0.05 0.01 0.00 0.00 -0.09 0.01 5 6 0.01 0.18 -0.07 -0.04 0.01 -0.03 -0.05 0.04 0.02 6 6 -0.09 -0.02 0.09 0.07 0.02 0.05 0.07 -0.01 -0.01 7 1 0.00 -0.08 0.01 0.10 0.10 -0.24 0.12 -0.03 -0.11 8 1 -0.14 0.00 0.10 -0.18 -0.14 0.08 0.07 -0.14 -0.02 9 6 0.05 -0.03 0.02 0.04 0.02 -0.01 -0.06 -0.05 -0.08 10 6 0.03 -0.05 -0.01 0.05 -0.02 -0.02 0.04 0.03 0.10 11 1 0.05 0.16 0.22 0.00 0.11 0.26 0.02 0.08 0.20 12 1 -0.12 -0.02 -0.20 -0.11 0.02 -0.02 -0.02 0.05 0.12 13 1 -0.08 0.05 -0.11 -0.14 -0.03 -0.22 -0.01 0.04 0.04 14 6 -0.01 -0.05 0.04 -0.05 0.02 0.01 -0.03 -0.07 -0.08 15 1 0.18 0.08 -0.15 -0.17 -0.04 0.15 0.00 0.14 0.18 16 1 -0.11 0.09 0.02 0.03 -0.06 0.02 0.49 0.16 -0.24 17 1 -0.24 0.04 0.09 0.09 -0.03 0.00 -0.27 0.04 0.38 18 1 0.21 0.32 -0.11 -0.06 -0.09 -0.20 0.05 0.22 0.17 19 1 0.01 -0.03 -0.04 -0.01 -0.02 -0.17 -0.06 -0.02 -0.06 20 1 -0.05 0.10 -0.19 0.10 0.02 0.21 0.07 -0.13 0.12 21 1 0.07 0.05 0.06 0.01 -0.15 0.12 -0.03 0.07 0.19 22 1 0.09 -0.02 0.21 -0.09 -0.07 -0.13 -0.13 0.18 -0.06 23 6 -0.04 0.01 -0.06 -0.05 0.02 0.07 0.00 -0.02 -0.01 24 1 0.06 -0.30 0.13 0.12 0.27 -0.14 0.00 -0.08 0.03 25 1 0.08 0.09 0.09 0.04 -0.44 0.01 0.00 0.01 0.01 26 1 0.04 0.34 0.04 0.07 0.11 -0.15 0.00 0.01 0.02 27 1 0.07 0.04 -0.11 0.04 0.05 -0.13 0.02 0.03 -0.02 28 8 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.01 29 1 0.07 -0.01 0.06 0.11 -0.02 0.11 -0.02 0.00 -0.02 28 29 30 A A A Frequencies -- 969.6181 975.0066 1002.5436 Red. masses -- 1.5422 1.7593 2.2556 Frc consts -- 0.8543 0.9854 1.3358 IR Inten -- 4.7399 1.9997 3.9353 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 -0.02 -0.06 0.04 0.04 0.13 -0.03 2 6 -0.01 0.02 0.02 -0.01 -0.01 -0.04 -0.01 0.03 -0.01 3 6 0.01 0.02 0.00 0.03 0.09 0.01 -0.06 0.13 -0.04 4 6 0.00 -0.03 0.02 -0.04 -0.10 -0.02 0.08 -0.10 0.09 5 6 -0.03 0.05 -0.03 -0.06 0.00 0.07 -0.04 0.00 -0.07 6 6 0.02 -0.03 0.03 0.11 0.05 -0.03 -0.05 -0.14 0.01 7 1 0.03 0.02 -0.10 0.21 0.00 -0.20 -0.20 -0.06 0.21 8 1 -0.02 -0.12 0.03 0.00 -0.11 -0.02 0.30 -0.18 -0.04 9 6 -0.09 -0.03 0.04 0.05 0.03 0.03 0.06 0.03 0.02 10 6 -0.09 -0.04 0.05 -0.02 0.00 -0.06 0.05 -0.02 -0.04 11 1 0.11 0.04 -0.27 -0.03 -0.08 -0.15 0.00 0.07 0.20 12 1 0.05 -0.12 -0.45 0.04 -0.02 0.01 -0.09 0.02 0.01 13 1 0.25 0.28 0.44 0.01 -0.06 -0.02 -0.14 -0.07 -0.25 14 6 0.10 0.01 -0.04 0.02 0.01 0.07 -0.01 0.02 0.05 15 1 0.16 -0.01 -0.18 0.14 -0.02 -0.21 -0.01 -0.04 -0.05 16 1 -0.07 -0.02 0.00 -0.36 -0.02 0.15 -0.21 -0.05 0.11 17 1 0.11 0.01 -0.18 0.01 0.01 -0.18 0.05 0.00 -0.09 18 1 0.15 0.17 -0.06 -0.25 -0.04 0.27 0.04 0.05 -0.09 19 1 0.02 -0.06 -0.01 0.00 -0.12 -0.26 0.11 -0.16 0.35 20 1 0.06 -0.04 0.11 0.11 0.00 0.13 0.05 -0.21 0.12 21 1 0.00 0.00 0.06 -0.02 0.19 0.19 -0.06 0.22 -0.06 22 1 -0.04 0.03 -0.04 -0.11 0.12 -0.08 -0.01 0.18 0.02 23 6 -0.01 0.00 0.04 -0.04 -0.01 -0.04 -0.03 -0.04 0.01 24 1 0.02 0.15 -0.07 0.07 -0.25 0.08 0.04 -0.08 0.01 25 1 -0.01 -0.17 -0.02 0.08 -0.01 0.08 0.03 -0.14 0.04 26 1 0.01 -0.06 -0.05 0.04 0.28 0.00 0.02 0.07 -0.02 27 1 0.06 0.10 -0.10 -0.01 -0.08 0.06 0.04 0.24 -0.12 28 8 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.02 29 1 0.07 -0.01 0.07 -0.11 0.02 -0.10 0.11 -0.03 0.11 31 32 33 A A A Frequencies -- 1009.5021 1046.0896 1059.6296 Red. masses -- 1.3777 1.7749 1.9429 Frc consts -- 0.8272 1.1443 1.2853 IR Inten -- 5.6008 0.5556 12.6680 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.03 0.01 0.08 -0.06 -0.06 0.15 0.02 2 6 0.00 0.01 0.03 -0.03 0.00 0.03 0.00 0.05 0.00 3 6 -0.01 -0.04 0.01 -0.06 -0.06 0.01 0.08 -0.03 -0.05 4 6 0.01 0.01 -0.03 0.01 0.03 -0.09 -0.10 0.02 -0.01 5 6 -0.03 0.02 0.01 -0.08 0.05 0.12 0.06 -0.04 0.08 6 6 0.02 -0.03 0.00 0.06 -0.08 -0.01 -0.03 -0.08 -0.09 7 1 -0.01 0.00 0.00 0.26 -0.28 -0.05 0.00 -0.23 0.22 8 1 0.07 -0.09 0.00 0.13 -0.15 -0.02 0.11 0.19 -0.09 9 6 0.01 0.01 0.01 0.00 0.00 0.04 -0.02 0.02 0.02 10 6 -0.02 0.09 -0.04 0.02 -0.03 -0.02 0.02 -0.02 -0.02 11 1 -0.12 -0.26 -0.30 0.02 0.06 0.11 0.01 0.05 0.09 12 1 0.17 0.06 0.39 -0.07 -0.01 -0.09 -0.06 0.00 -0.04 13 1 0.03 -0.20 -0.01 -0.06 0.01 -0.10 -0.05 0.00 -0.09 14 6 0.03 -0.09 0.03 0.01 0.04 -0.01 0.02 -0.02 0.00 15 1 0.34 0.14 -0.24 -0.09 -0.05 0.04 0.08 0.03 -0.05 16 1 -0.09 0.18 -0.03 0.00 -0.07 0.02 -0.02 0.03 -0.01 17 1 -0.37 0.06 0.15 0.16 -0.02 -0.08 -0.05 0.01 -0.01 18 1 -0.02 0.00 -0.02 -0.25 0.06 0.38 0.34 0.23 0.16 19 1 -0.03 0.05 0.02 -0.16 0.21 -0.14 -0.01 -0.04 -0.37 20 1 -0.03 -0.03 -0.06 -0.06 -0.11 -0.12 -0.01 0.30 -0.04 21 1 0.02 -0.09 -0.09 0.01 -0.21 -0.22 0.01 0.02 0.18 22 1 0.05 -0.01 0.07 0.07 0.17 0.20 -0.09 -0.29 -0.27 23 6 -0.02 0.01 0.05 0.05 0.00 -0.01 -0.04 -0.04 0.03 24 1 0.04 0.19 -0.09 -0.10 0.02 0.02 0.07 -0.03 -0.01 25 1 -0.01 -0.21 -0.01 -0.06 0.19 -0.05 0.04 -0.24 0.05 26 1 0.03 -0.03 -0.09 -0.05 -0.18 0.08 0.04 0.09 -0.05 27 1 0.02 0.07 -0.05 -0.02 0.08 -0.05 -0.08 0.09 0.08 28 8 -0.03 0.00 -0.02 0.01 0.00 -0.01 0.04 -0.02 0.02 29 1 0.09 -0.02 0.09 0.17 -0.02 0.15 -0.03 0.01 -0.04 34 35 36 A A A Frequencies -- 1097.1425 1115.1511 1132.4360 Red. masses -- 1.3823 1.5344 1.6538 Frc consts -- 0.9803 1.1243 1.2496 IR Inten -- 17.2472 21.2048 40.6837 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.05 0.12 -0.05 0.04 0.07 0.05 0.01 2 6 0.07 -0.02 -0.03 -0.01 0.05 0.00 0.09 0.03 0.11 3 6 -0.01 -0.02 0.00 -0.03 -0.01 -0.01 -0.02 -0.04 -0.07 4 6 0.03 0.04 -0.02 0.00 0.01 0.02 -0.01 0.01 -0.03 5 6 -0.01 0.01 0.03 -0.03 -0.05 0.02 0.00 0.01 0.04 6 6 -0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 -0.02 -0.01 7 1 -0.16 0.15 0.06 -0.33 0.37 0.05 0.04 -0.07 0.03 8 1 0.31 -0.24 -0.06 0.03 0.05 -0.02 -0.13 0.18 0.02 9 6 0.01 0.00 0.00 -0.01 0.05 -0.05 0.02 -0.01 0.04 10 6 -0.02 -0.02 0.01 0.03 -0.03 0.01 -0.05 0.01 -0.01 11 1 0.02 0.03 -0.02 0.04 0.11 0.17 -0.01 -0.06 -0.18 12 1 -0.01 -0.03 -0.10 -0.09 0.00 -0.06 0.05 -0.03 -0.04 13 1 0.03 0.06 0.06 -0.05 0.06 -0.06 0.06 0.01 0.10 14 6 -0.02 0.01 -0.03 0.02 -0.01 0.04 -0.02 0.00 -0.04 15 1 -0.10 -0.01 0.10 0.12 0.02 -0.12 -0.09 0.02 0.13 16 1 0.11 -0.02 -0.04 -0.15 0.04 0.05 0.17 -0.01 -0.07 17 1 0.04 -0.01 0.04 -0.07 0.02 -0.05 0.02 -0.01 0.10 18 1 -0.20 0.06 0.41 0.34 0.31 0.11 0.01 -0.10 -0.18 19 1 0.03 0.02 0.16 -0.14 0.19 -0.26 0.05 -0.06 0.11 20 1 -0.16 0.14 -0.35 0.04 -0.04 0.11 0.06 -0.12 0.15 21 1 -0.01 0.21 0.03 0.01 -0.23 -0.15 -0.03 0.06 -0.04 22 1 0.08 -0.28 -0.05 0.02 0.08 0.07 0.00 0.13 0.02 23 6 -0.06 0.02 0.02 0.02 -0.03 -0.01 -0.07 -0.02 -0.07 24 1 0.12 0.05 -0.04 -0.04 -0.08 0.04 0.11 -0.35 0.11 25 1 0.06 -0.23 0.05 -0.01 0.05 -0.01 0.14 0.02 0.15 26 1 0.06 0.20 -0.10 -0.03 -0.11 0.05 0.03 0.37 0.04 27 1 0.13 0.07 -0.05 -0.05 -0.24 0.19 -0.25 -0.22 0.25 28 8 -0.06 0.00 -0.03 -0.07 0.01 -0.04 -0.04 0.00 -0.03 29 1 -0.08 -0.01 -0.04 0.02 -0.02 0.05 0.26 -0.03 0.25 37 38 39 A A A Frequencies -- 1172.1922 1183.6273 1205.5647 Red. masses -- 1.9979 2.0011 1.9290 Frc consts -- 1.6174 1.6518 1.6518 IR Inten -- 9.8208 1.8109 5.5535 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 0.09 0.03 -0.03 0.00 0.13 0.02 0.05 2 6 0.02 -0.10 -0.05 -0.07 -0.14 0.07 -0.11 0.10 -0.04 3 6 -0.01 0.00 0.03 0.05 -0.03 -0.04 0.06 0.01 0.01 4 6 -0.04 -0.01 0.02 -0.09 0.01 -0.01 -0.04 -0.04 -0.04 5 6 0.04 0.05 0.00 0.03 0.05 0.03 0.05 0.04 0.04 6 6 -0.07 -0.02 -0.05 0.01 -0.01 -0.06 -0.01 -0.04 0.00 7 1 0.17 -0.33 0.11 -0.34 0.31 0.11 0.01 -0.09 0.07 8 1 -0.01 0.22 -0.04 0.23 -0.06 -0.09 -0.18 0.25 0.04 9 6 0.10 -0.08 -0.11 -0.03 -0.02 0.16 0.00 0.09 0.03 10 6 -0.03 0.03 0.04 0.01 0.01 -0.06 -0.01 -0.05 -0.01 11 1 -0.01 -0.03 -0.09 -0.08 -0.11 -0.03 0.03 0.06 0.05 12 1 0.11 -0.01 0.03 -0.02 0.03 0.08 -0.06 -0.04 -0.15 13 1 0.10 0.02 0.18 -0.06 -0.14 -0.16 -0.01 0.08 -0.01 14 6 -0.05 0.04 0.03 0.02 0.01 -0.05 0.00 -0.04 -0.02 15 1 -0.16 -0.08 0.07 -0.02 0.01 0.05 0.08 0.08 0.01 16 1 -0.11 -0.09 0.08 0.15 -0.03 -0.06 0.08 0.09 -0.07 17 1 0.05 -0.01 -0.03 0.11 -0.02 0.01 -0.11 0.01 0.09 18 1 0.05 0.03 -0.04 0.19 0.13 -0.06 -0.41 -0.44 -0.15 19 1 -0.09 0.09 -0.30 0.09 -0.19 0.04 0.13 -0.23 0.16 20 1 0.12 -0.06 0.28 0.07 0.09 0.16 -0.04 0.10 -0.13 21 1 0.01 -0.14 -0.04 -0.01 0.02 0.17 0.03 -0.06 0.11 22 1 0.00 0.33 0.17 -0.11 0.35 0.01 -0.08 0.06 -0.06 23 6 -0.02 0.05 0.03 0.03 0.06 -0.04 0.05 -0.04 0.02 24 1 0.05 0.19 -0.08 -0.07 0.07 -0.01 -0.10 -0.01 0.03 25 1 -0.01 -0.07 -0.01 -0.03 0.27 -0.03 -0.06 0.00 -0.07 26 1 0.04 0.07 -0.10 -0.02 0.05 0.06 -0.05 -0.25 0.06 27 1 0.30 0.13 0.00 0.21 0.16 -0.17 0.24 -0.06 0.11 28 8 -0.06 -0.02 -0.03 -0.02 0.00 -0.01 -0.06 -0.01 -0.03 29 1 -0.16 0.01 -0.12 -0.07 0.00 -0.06 -0.11 0.01 -0.07 40 41 42 A A A Frequencies -- 1214.0343 1232.2000 1255.5877 Red. masses -- 1.4908 2.0809 1.8547 Frc consts -- 1.2946 1.8615 1.7227 IR Inten -- 18.6401 0.9646 4.8792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.08 -0.01 -0.01 -0.03 -0.03 -0.05 2 6 -0.06 0.00 0.03 0.05 -0.10 0.03 0.01 0.10 0.00 3 6 0.07 0.03 -0.03 -0.03 -0.05 -0.03 -0.05 0.07 0.02 4 6 -0.06 -0.01 0.05 0.00 0.01 0.03 -0.01 -0.05 0.01 5 6 0.07 0.02 -0.04 0.06 -0.04 0.02 0.04 0.03 -0.03 6 6 -0.05 0.01 0.03 -0.01 0.00 -0.02 -0.01 -0.02 0.02 7 1 -0.06 0.02 0.02 -0.11 0.07 0.05 -0.17 0.14 0.05 8 1 0.21 -0.24 -0.02 0.12 -0.10 -0.04 0.09 -0.12 0.00 9 6 0.05 -0.04 -0.07 0.04 0.21 -0.05 0.14 0.01 0.12 10 6 -0.02 0.02 0.03 -0.02 -0.08 0.03 -0.06 0.00 -0.02 11 1 0.02 -0.01 -0.07 0.14 0.15 -0.03 0.00 -0.07 -0.24 12 1 0.07 -0.01 0.03 -0.08 -0.08 -0.31 0.10 -0.05 -0.12 13 1 0.05 0.01 0.10 -0.01 0.22 0.06 0.03 -0.05 0.06 14 6 -0.02 0.00 0.02 -0.02 -0.08 0.01 -0.05 -0.01 -0.05 15 1 -0.04 -0.04 0.01 0.12 0.13 0.03 -0.11 0.06 0.19 16 1 -0.08 -0.02 0.04 0.01 0.18 -0.07 0.18 -0.02 -0.08 17 1 -0.03 0.00 -0.01 -0.27 0.02 0.16 0.01 -0.02 0.20 18 1 -0.19 -0.02 0.28 -0.17 -0.25 -0.02 -0.03 0.01 0.05 19 1 0.08 -0.15 -0.06 -0.09 0.13 -0.21 -0.13 0.11 -0.35 20 1 -0.06 0.28 -0.13 0.05 -0.07 0.15 0.06 -0.05 0.11 21 1 0.04 -0.32 0.04 -0.04 0.20 0.00 0.02 -0.43 -0.27 22 1 -0.11 0.10 -0.12 0.01 0.29 0.15 0.03 -0.20 -0.04 23 6 0.02 0.00 -0.02 0.00 0.03 0.00 0.00 -0.03 -0.01 24 1 -0.06 -0.04 0.03 0.03 0.09 -0.05 0.00 -0.11 0.05 25 1 -0.02 0.11 -0.02 0.00 0.07 0.01 0.02 -0.06 0.01 26 1 -0.02 -0.05 0.05 0.03 0.10 -0.02 -0.02 -0.06 0.02 27 1 -0.23 -0.03 0.02 -0.10 0.22 -0.20 0.07 0.06 -0.12 28 8 0.01 0.01 -0.03 0.03 0.01 0.01 0.02 0.00 0.04 29 1 0.44 -0.05 0.38 0.08 -0.01 0.06 -0.23 0.02 -0.21 43 44 45 A A A Frequencies -- 1266.7166 1276.6934 1289.0430 Red. masses -- 1.6572 1.4422 1.7856 Frc consts -- 1.5667 1.3850 1.7481 IR Inten -- 17.0763 7.0457 2.6827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.06 -0.01 0.01 0.03 0.02 0.00 0.02 2 6 0.04 0.02 -0.09 -0.06 -0.02 -0.12 0.08 -0.02 -0.11 3 6 0.03 -0.03 0.02 -0.01 -0.01 0.04 0.00 0.00 -0.01 4 6 -0.04 0.01 -0.04 0.03 -0.02 -0.02 0.00 -0.04 0.08 5 6 -0.04 0.03 0.09 0.04 0.06 0.04 -0.01 -0.04 -0.04 6 6 0.06 -0.05 -0.01 -0.01 0.00 -0.01 -0.05 0.09 0.02 7 1 -0.33 0.33 0.06 -0.13 0.11 0.04 0.30 -0.25 -0.08 8 1 0.04 -0.03 0.00 0.13 -0.08 -0.03 0.11 -0.18 -0.02 9 6 0.06 -0.03 -0.06 0.01 -0.03 0.05 -0.07 0.04 0.13 10 6 -0.02 0.00 0.02 0.00 0.00 -0.01 0.02 -0.01 -0.03 11 1 0.04 0.03 -0.05 -0.02 -0.04 -0.03 -0.02 -0.04 0.02 12 1 0.05 -0.02 -0.03 0.01 0.00 0.00 -0.08 0.01 -0.04 13 1 0.04 0.04 0.09 0.00 -0.05 -0.02 -0.08 -0.04 -0.14 14 6 -0.02 0.02 0.01 -0.01 0.01 -0.02 0.00 -0.01 -0.03 15 1 -0.09 -0.04 0.03 -0.04 -0.01 0.03 0.06 0.07 -0.02 16 1 -0.05 -0.05 0.04 0.07 -0.04 -0.01 0.15 0.03 -0.07 17 1 0.02 0.00 0.00 0.07 -0.01 0.02 0.07 -0.02 0.01 18 1 0.03 -0.04 -0.14 -0.01 -0.12 -0.21 0.12 0.02 -0.14 19 1 0.14 -0.21 0.27 -0.16 0.20 -0.27 -0.02 -0.01 -0.12 20 1 -0.05 0.09 -0.11 0.11 -0.17 0.17 -0.14 0.24 -0.28 21 1 0.04 -0.12 0.00 -0.03 0.42 0.11 0.02 -0.27 -0.08 22 1 -0.06 0.44 0.16 0.03 -0.23 -0.02 -0.03 0.45 0.16 23 6 -0.02 0.00 0.04 0.02 0.01 0.04 -0.03 0.01 0.03 24 1 0.06 0.07 -0.03 -0.05 0.13 -0.03 0.09 0.07 -0.04 25 1 -0.02 -0.16 -0.02 -0.09 -0.06 -0.09 0.00 -0.13 0.01 26 1 0.03 -0.05 -0.10 0.02 -0.10 -0.06 0.03 0.00 -0.10 27 1 -0.28 -0.23 0.16 -0.28 -0.20 0.21 -0.09 -0.20 0.20 28 8 0.03 0.00 0.04 0.00 0.01 -0.03 -0.01 0.00 -0.01 29 1 -0.16 0.01 -0.15 0.30 -0.03 0.25 0.05 0.00 0.05 46 47 48 A A A Frequencies -- 1316.2174 1326.0509 1333.5430 Red. masses -- 1.9417 1.6774 1.6059 Frc consts -- 1.9819 1.7379 1.6826 IR Inten -- 0.6450 7.4184 2.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.02 0.03 0.02 -0.09 -0.01 -0.03 0.02 2 6 0.06 0.12 -0.01 -0.06 0.07 0.09 -0.02 -0.02 0.04 3 6 -0.02 -0.03 0.03 0.01 -0.10 -0.07 0.01 0.07 0.02 4 6 -0.06 0.04 -0.09 0.04 -0.03 0.08 0.02 -0.03 -0.04 5 6 0.12 0.00 0.05 0.00 0.02 0.01 -0.08 -0.01 0.15 6 6 -0.09 0.06 0.01 -0.04 0.03 0.03 -0.03 0.07 -0.04 7 1 0.05 -0.09 0.03 0.05 -0.03 -0.05 0.13 -0.10 -0.03 8 1 0.41 -0.40 -0.08 0.24 -0.24 -0.02 0.30 -0.19 -0.11 9 6 -0.12 -0.04 -0.03 0.03 -0.04 -0.04 0.05 0.03 -0.04 10 6 0.03 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.02 0.00 11 1 -0.02 0.00 0.11 -0.02 0.00 0.00 0.03 0.06 0.00 12 1 -0.06 0.04 0.07 0.06 0.00 0.05 0.02 -0.03 -0.03 13 1 -0.03 0.00 -0.06 0.05 -0.02 0.07 0.03 0.06 0.07 14 6 0.03 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.05 -0.03 -0.10 -0.03 -0.03 0.02 -0.03 0.00 0.05 16 1 -0.04 0.00 0.02 -0.06 -0.03 0.03 -0.06 0.00 0.01 17 1 0.02 0.01 -0.10 -0.03 0.01 0.01 -0.04 0.01 0.04 18 1 -0.07 -0.20 -0.01 0.03 -0.05 -0.16 0.35 -0.07 -0.60 19 1 0.06 -0.11 0.08 -0.12 0.18 -0.29 0.05 -0.09 0.09 20 1 0.21 -0.26 0.47 -0.13 0.13 -0.26 -0.09 -0.01 -0.21 21 1 0.01 -0.05 -0.08 -0.06 0.47 0.17 0.04 -0.21 -0.10 22 1 0.01 0.09 0.10 -0.04 0.22 0.03 -0.02 -0.26 -0.14 23 6 -0.02 -0.01 0.00 0.02 -0.02 -0.02 0.01 0.00 -0.01 24 1 0.06 -0.15 0.06 -0.08 -0.08 0.05 -0.03 -0.01 0.00 25 1 0.07 -0.15 0.05 0.02 0.03 0.00 0.00 0.08 0.00 26 1 -0.04 -0.08 0.01 -0.04 -0.03 0.11 0.00 0.02 0.03 27 1 0.06 0.05 -0.10 0.20 -0.23 0.11 0.15 0.08 -0.08 28 8 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.02 29 1 -0.08 0.01 -0.06 -0.25 0.02 -0.21 0.10 -0.01 0.09 49 50 51 A A A Frequencies -- 1346.0690 1373.6197 1404.9288 Red. masses -- 1.7986 1.6427 1.2912 Frc consts -- 1.9201 1.8262 1.5016 IR Inten -- 1.6186 10.8606 7.5700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 0.01 -0.10 0.09 -0.02 0.00 0.01 2 6 0.08 0.00 0.03 -0.02 0.13 -0.04 0.01 0.00 -0.02 3 6 -0.02 0.03 -0.01 0.01 -0.08 -0.02 0.00 -0.01 0.01 4 6 0.03 -0.08 0.06 0.01 0.01 0.01 0.00 0.00 0.01 5 6 0.04 0.12 0.04 -0.04 -0.04 0.01 0.00 0.00 -0.01 6 6 0.04 -0.06 -0.03 0.01 0.01 -0.04 0.01 0.00 0.00 7 1 -0.20 0.19 0.03 0.07 -0.08 0.01 -0.01 0.03 -0.03 8 1 -0.07 0.21 0.00 -0.08 0.12 -0.03 -0.02 0.04 0.01 9 6 -0.13 -0.06 -0.03 0.05 -0.03 0.02 -0.02 0.01 0.04 10 6 0.04 0.01 0.01 -0.02 0.01 0.00 -0.03 -0.04 -0.09 11 1 -0.04 -0.06 0.07 0.02 0.01 -0.08 0.01 0.27 0.30 12 1 -0.10 0.05 0.07 0.08 -0.02 0.01 0.13 -0.03 0.38 13 1 -0.04 -0.01 -0.07 0.01 -0.03 0.02 0.24 0.14 0.23 14 6 0.04 0.02 0.01 -0.03 0.01 0.00 0.08 0.01 -0.06 15 1 -0.01 -0.09 -0.08 0.01 0.04 -0.01 -0.25 -0.15 0.30 16 1 -0.05 -0.03 0.04 0.08 -0.05 0.00 -0.35 -0.06 0.05 17 1 0.00 0.02 -0.12 0.11 -0.04 0.04 -0.32 0.14 0.20 18 1 -0.25 -0.30 -0.30 0.16 0.11 -0.04 -0.01 0.01 0.03 19 1 -0.15 0.16 -0.35 0.02 0.00 0.03 0.02 -0.01 -0.04 20 1 -0.11 0.17 -0.29 -0.05 0.03 -0.07 -0.01 -0.02 0.00 21 1 0.00 -0.17 -0.10 -0.02 0.24 0.07 0.01 0.02 -0.06 22 1 0.02 -0.01 -0.01 -0.04 0.28 0.09 -0.03 0.05 0.01 23 6 -0.03 0.00 -0.02 0.01 0.00 0.00 0.00 0.02 0.00 24 1 0.10 -0.07 0.00 -0.02 -0.12 0.09 0.05 -0.07 0.05 25 1 0.08 -0.02 0.09 0.03 -0.15 -0.02 0.01 -0.08 -0.01 26 1 -0.01 0.06 0.00 -0.06 -0.20 0.03 -0.02 -0.10 -0.05 27 1 -0.12 0.26 -0.21 -0.27 0.54 -0.42 0.07 0.01 0.00 28 8 0.00 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 -0.01 29 1 0.00 -0.01 0.01 0.13 -0.01 0.12 0.06 -0.01 0.05 52 53 54 A A A Frequencies -- 1411.4575 1424.0483 1434.0758 Red. masses -- 1.3996 1.2743 1.3345 Frc consts -- 1.6429 1.5225 1.6170 IR Inten -- 5.1508 11.3902 3.1087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.06 0.00 -0.01 0.12 0.00 -0.04 2 6 0.00 -0.08 0.02 -0.02 -0.04 0.00 -0.03 -0.05 0.01 3 6 0.00 0.02 0.00 0.01 0.01 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.04 0.00 0.01 7 1 -0.02 0.03 0.00 0.06 -0.07 0.00 0.10 -0.08 -0.15 8 1 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.15 0.06 -0.02 9 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 10 6 -0.01 -0.01 -0.01 0.03 0.03 0.07 -0.01 -0.03 -0.04 11 1 0.03 0.10 0.06 0.00 -0.26 -0.28 0.08 0.18 0.06 12 1 0.06 -0.02 0.07 -0.16 0.04 -0.32 0.05 -0.01 0.28 13 1 0.04 0.03 0.04 -0.23 -0.09 -0.23 0.07 0.18 0.09 14 6 -0.04 -0.01 0.02 0.08 0.01 -0.04 -0.02 0.00 0.01 15 1 0.13 0.11 -0.13 -0.22 -0.17 0.23 0.06 0.03 -0.08 16 1 0.15 0.04 -0.03 -0.31 -0.06 0.05 0.09 0.01 -0.01 17 1 0.16 -0.08 -0.07 -0.32 0.14 0.15 0.06 -0.03 -0.03 18 1 -0.01 0.00 0.00 0.03 0.03 0.01 -0.01 -0.01 -0.01 19 1 -0.02 0.02 0.00 0.04 -0.03 0.01 0.01 -0.02 0.00 20 1 0.00 0.02 -0.01 -0.02 -0.03 -0.01 0.00 -0.02 0.01 21 1 -0.01 -0.03 0.01 0.01 0.01 0.00 -0.02 -0.08 0.08 22 1 0.01 -0.06 -0.03 -0.01 -0.04 -0.03 0.08 -0.12 -0.01 23 6 0.00 0.15 -0.04 0.01 0.05 -0.01 0.01 0.00 0.00 24 1 0.05 -0.40 0.29 -0.05 -0.13 0.11 -0.03 0.07 -0.04 25 1 0.20 -0.49 -0.01 0.04 -0.18 -0.04 -0.03 0.09 -0.01 26 1 -0.24 -0.48 0.06 -0.07 -0.13 0.04 0.03 0.07 -0.01 27 1 0.05 -0.08 0.07 -0.29 0.03 -0.02 -0.72 0.09 -0.09 28 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.05 29 1 0.00 0.00 0.00 -0.11 0.01 -0.09 -0.26 0.03 -0.21 55 56 57 A A A Frequencies -- 1481.9174 1485.7396 1494.1354 Red. masses -- 1.0673 1.0598 1.0522 Frc consts -- 1.3809 1.3783 1.3840 IR Inten -- 0.0051 2.5301 3.9423 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.03 0.00 -0.01 3 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 4 6 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.02 -0.03 -0.02 -0.02 0.02 0.00 0.01 -0.01 7 1 -0.01 -0.08 0.30 0.02 0.05 -0.24 0.00 -0.02 0.10 8 1 -0.20 -0.23 0.00 0.17 0.18 -0.01 -0.07 -0.08 0.00 9 6 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 6 -0.02 0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.01 11 1 -0.03 0.11 0.17 -0.16 -0.21 0.08 0.12 0.10 -0.12 12 1 0.26 -0.08 -0.15 -0.24 0.08 -0.03 0.09 -0.03 0.04 13 1 0.06 -0.32 0.04 0.12 0.04 0.11 -0.11 0.05 -0.11 14 6 0.01 -0.03 0.01 -0.01 -0.03 -0.02 0.00 0.01 0.00 15 1 -0.06 0.06 0.26 0.13 0.37 0.31 0.00 -0.02 -0.02 16 1 -0.07 0.41 -0.11 -0.31 0.19 -0.02 -0.01 -0.07 0.02 17 1 0.00 -0.02 -0.34 0.30 -0.13 0.06 -0.02 0.01 0.06 18 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 0.01 0.00 19 1 -0.15 0.13 0.14 -0.01 0.01 0.03 0.01 0.00 -0.01 20 1 0.12 0.20 0.04 0.01 0.02 0.01 0.00 -0.01 0.00 21 1 0.03 0.04 -0.11 0.07 0.09 -0.21 -0.01 0.03 0.04 22 1 -0.09 0.00 -0.06 -0.19 0.03 -0.11 0.01 -0.03 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 -0.01 24 1 0.04 -0.02 0.00 0.03 0.11 -0.09 0.55 0.13 -0.23 25 1 -0.03 0.04 -0.01 0.15 -0.01 0.15 0.31 0.29 0.44 26 1 0.02 -0.01 -0.06 -0.08 -0.03 0.16 -0.15 -0.34 0.00 27 1 -0.14 0.02 -0.03 -0.04 0.00 0.00 0.00 -0.02 0.02 28 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.04 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 1497.7938 1504.1016 1508.9282 Red. masses -- 1.0705 1.0591 1.0575 Frc consts -- 1.4149 1.4116 1.4186 IR Inten -- 12.6065 4.8872 2.7448 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.03 3 6 0.00 0.01 0.00 0.01 -0.01 0.03 0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.01 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.01 0.01 -0.01 7 1 -0.04 -0.11 0.47 0.00 -0.01 0.02 -0.01 -0.04 0.17 8 1 -0.34 -0.35 0.01 -0.03 -0.02 0.00 -0.12 -0.13 0.01 9 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.02 -0.01 10 6 0.01 0.00 -0.01 0.00 -0.03 0.01 0.01 -0.02 0.01 11 1 -0.08 -0.06 0.10 0.17 0.07 -0.25 0.12 0.02 -0.20 12 1 -0.10 0.03 0.02 -0.08 0.03 0.25 -0.10 0.04 0.18 13 1 0.10 0.04 0.10 -0.14 0.35 -0.12 -0.12 0.28 -0.11 14 6 -0.01 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.02 15 1 0.12 0.13 -0.07 -0.09 -0.15 -0.06 0.12 0.21 0.07 16 1 -0.12 -0.25 0.09 0.14 0.02 -0.02 -0.17 -0.07 0.04 17 1 0.14 -0.04 0.31 -0.12 0.04 -0.13 0.21 -0.08 0.18 18 1 -0.02 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 0.00 19 1 0.03 -0.02 -0.03 -0.19 0.16 0.18 -0.04 0.04 0.03 20 1 -0.02 -0.02 -0.02 0.16 0.26 0.07 0.03 0.07 0.00 21 1 -0.01 -0.04 0.05 0.09 0.11 -0.29 0.05 0.07 -0.14 22 1 0.06 -0.02 0.03 -0.27 0.05 -0.15 -0.13 0.01 -0.09 23 6 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.00 0.01 0.03 24 1 -0.21 0.14 -0.05 -0.21 0.12 -0.04 0.17 -0.23 0.13 25 1 0.12 -0.12 0.07 0.11 -0.13 0.06 -0.28 0.15 -0.22 26 1 -0.08 0.11 0.30 -0.08 0.10 0.28 0.17 -0.05 -0.45 27 1 -0.09 0.00 -0.01 0.04 -0.01 0.02 0.03 0.00 0.00 28 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.03 0.00 -0.02 0.01 0.00 0.01 -0.02 0.00 -0.01 61 62 63 A A A Frequencies -- 1515.8990 1523.9657 1536.3118 Red. masses -- 1.0770 1.0689 1.0873 Frc consts -- 1.4582 1.4626 1.5120 IR Inten -- 1.6214 6.8650 7.6002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 2 6 0.02 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 3 6 0.01 0.00 0.02 -0.02 0.01 -0.04 -0.01 0.01 -0.03 4 6 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.05 -0.04 5 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 6 6 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 7 1 0.01 0.03 -0.09 -0.02 0.01 0.05 0.02 0.03 -0.16 8 1 0.06 0.09 0.00 -0.04 -0.03 0.00 0.12 0.11 -0.01 9 6 -0.05 -0.01 -0.01 0.00 -0.03 0.01 -0.01 0.01 -0.01 10 6 -0.03 0.00 0.03 0.00 -0.02 0.01 -0.01 0.01 0.01 11 1 0.26 0.37 -0.08 0.15 0.06 -0.23 0.02 0.06 0.02 12 1 0.50 -0.14 -0.03 -0.04 0.02 0.20 0.12 -0.04 -0.08 13 1 -0.23 -0.24 -0.24 -0.15 0.26 -0.13 -0.03 -0.12 -0.03 14 6 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.01 -0.02 15 1 0.11 0.16 0.04 -0.03 0.14 0.30 0.07 0.09 -0.02 16 1 -0.15 -0.09 0.04 -0.17 0.35 -0.08 -0.16 -0.21 0.08 17 1 0.16 -0.05 0.17 0.09 -0.05 -0.22 0.07 -0.02 0.27 18 1 -0.03 -0.02 0.00 0.01 0.01 -0.01 0.01 -0.02 -0.01 19 1 0.12 -0.10 -0.12 0.05 -0.04 -0.06 -0.31 0.26 0.32 20 1 -0.10 -0.15 -0.04 -0.05 -0.08 -0.03 0.29 0.45 0.12 21 1 0.05 0.04 -0.15 -0.12 -0.14 0.38 -0.08 -0.10 0.25 22 1 -0.13 0.02 -0.07 0.36 -0.03 0.22 0.24 -0.03 0.14 23 6 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 24 1 -0.17 0.08 -0.01 -0.12 0.04 0.00 -0.01 0.00 0.00 25 1 0.02 -0.08 -0.02 0.03 -0.08 0.00 0.00 -0.01 0.00 26 1 -0.01 0.12 0.14 -0.03 0.05 0.12 0.00 0.01 0.01 27 1 0.02 -0.02 0.02 0.09 -0.01 0.01 0.03 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.04 0.00 0.03 0.01 0.00 0.01 64 65 66 A A A Frequencies -- 3035.5485 3040.6155 3043.1789 Red. masses -- 1.0820 1.0369 1.0407 Frc consts -- 5.8740 5.6480 5.6783 IR Inten -- 20.7129 18.3809 18.1093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.06 0.00 -0.01 -0.01 0.00 0.01 0.01 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 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 -0.01 0.00 -0.10 0.00 0.00 -0.01 0.01 0.00 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.01 0.01 0.01 0.02 0.01 0.02 11 1 -0.08 0.05 -0.03 -0.19 0.13 -0.08 -0.31 0.21 -0.14 12 1 -0.02 -0.08 0.01 -0.07 -0.24 0.03 -0.10 -0.36 0.04 13 1 0.09 0.01 -0.08 0.11 0.01 -0.09 0.16 0.02 -0.13 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 15 1 0.01 -0.01 0.00 0.04 -0.03 0.02 0.37 -0.30 0.20 16 1 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.06 -0.08 -0.24 17 1 0.00 0.01 0.00 0.01 0.04 0.00 0.14 0.43 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 21 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 0.02 -0.02 -0.01 0.02 -0.01 0.00 0.01 23 6 0.00 0.01 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 24 1 -0.03 -0.07 -0.12 0.11 0.31 0.50 -0.03 -0.09 -0.14 25 1 -0.07 -0.02 0.07 0.38 0.10 -0.36 -0.13 -0.04 0.13 26 1 0.08 -0.03 0.03 -0.39 0.12 -0.16 0.13 -0.04 0.05 27 1 0.03 0.61 0.74 0.00 0.07 0.09 -0.01 -0.10 -0.12 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3047.7496 3066.2220 3075.8147 Red. masses -- 1.0406 1.0614 1.0633 Frc consts -- 5.6952 5.8794 5.9266 IR Inten -- 50.3950 22.0644 17.0828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 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 0.01 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 5 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 0.01 6 6 0.00 0.00 0.00 0.04 0.04 -0.03 0.00 0.00 0.00 7 1 0.03 0.03 0.01 -0.54 -0.50 -0.21 0.04 0.04 0.02 8 1 -0.01 0.00 -0.06 0.10 -0.02 0.59 0.00 0.00 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.37 -0.25 0.16 0.05 -0.03 0.02 0.00 0.00 0.00 12 1 0.11 0.42 -0.04 0.01 0.04 0.00 0.00 0.00 0.00 13 1 -0.19 -0.02 0.17 0.01 0.00 -0.01 0.01 0.00 0.00 14 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.34 -0.28 0.18 0.01 -0.01 0.00 0.01 -0.01 0.01 16 1 -0.05 -0.07 -0.23 0.00 0.00 0.00 0.00 0.00 0.02 17 1 0.13 0.38 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 18 1 -0.02 0.02 -0.01 -0.11 0.14 -0.08 -0.19 0.23 -0.12 19 1 0.01 0.01 0.00 0.05 0.04 0.00 -0.45 -0.41 -0.03 20 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.50 -0.18 -0.34 21 1 0.02 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.03 22 1 -0.03 -0.02 0.04 -0.01 -0.01 0.01 -0.18 -0.10 0.24 23 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.02 0.07 0.11 0.00 0.00 0.01 0.00 -0.01 -0.01 25 1 0.09 0.02 -0.09 0.01 0.00 -0.01 0.00 0.00 0.00 26 1 -0.09 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.08 0.10 0.00 0.04 0.05 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3082.4263 3091.4131 3099.0086 Red. masses -- 1.0713 1.0834 1.1013 Frc consts -- 5.9972 6.1006 6.2315 IR Inten -- 33.1427 41.3893 1.5373 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 -0.02 -0.02 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.01 0.02 0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 5 6 0.02 -0.02 0.01 0.04 -0.05 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.03 0.03 0.01 0.15 0.14 0.06 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 -0.01 0.00 -0.05 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.02 11 1 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.39 0.24 -0.17 12 1 0.00 0.00 0.00 -0.01 -0.03 0.00 0.14 0.47 -0.04 13 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.02 0.02 14 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.06 -0.02 15 1 0.04 -0.03 0.02 -0.03 0.02 -0.01 0.32 -0.25 0.17 16 1 0.01 0.02 0.05 0.00 0.00 -0.02 0.00 0.02 0.03 17 1 0.01 0.04 0.00 -0.01 -0.03 0.00 -0.17 -0.46 0.00 18 1 -0.19 0.23 -0.12 -0.50 0.60 -0.33 -0.01 0.01 0.00 19 1 -0.16 -0.15 -0.01 0.26 0.24 0.02 0.01 0.01 0.00 20 1 0.08 -0.03 -0.05 -0.18 0.07 0.13 -0.01 0.00 0.01 21 1 -0.27 0.00 -0.06 0.04 0.00 0.01 0.00 0.00 0.00 22 1 0.48 0.28 -0.66 -0.11 -0.06 0.15 0.01 0.00 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 24 1 0.01 0.02 0.03 0.00 -0.01 -0.01 -0.04 -0.10 -0.15 25 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.13 0.04 -0.12 26 1 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.04 0.01 -0.01 27 1 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3104.8019 3108.2819 3111.9388 Red. masses -- 1.1001 1.1012 1.1058 Frc consts -- 6.2482 6.2684 6.3096 IR Inten -- 39.3642 20.7643 20.3119 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 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.01 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 -0.01 -0.04 -0.02 -0.07 7 1 -0.02 -0.02 -0.01 0.04 0.04 0.01 0.36 0.34 0.12 8 1 0.00 0.00 -0.02 0.01 0.00 0.07 0.10 -0.03 0.67 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.05 0.01 -0.01 0.03 0.00 -0.01 -0.01 0.01 11 1 -0.36 0.22 -0.16 0.16 -0.10 0.07 0.01 -0.01 0.01 12 1 0.13 0.43 -0.04 -0.06 -0.21 0.02 0.02 0.07 0.00 13 1 -0.03 -0.01 0.03 0.04 0.01 -0.04 0.09 0.01 -0.08 14 6 0.01 -0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 15 1 -0.36 0.27 -0.19 -0.02 0.02 -0.01 -0.02 0.02 -0.01 16 1 0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.01 -0.02 -0.06 17 1 0.19 0.52 0.00 0.02 0.05 0.00 0.00 -0.01 0.00 18 1 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.04 -0.04 0.02 19 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.22 -0.21 -0.02 20 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.28 0.11 0.19 21 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.02 22 1 0.00 0.00 -0.01 0.02 0.01 -0.02 -0.01 0.00 0.01 23 6 0.00 0.00 0.02 -0.01 0.02 0.08 0.00 0.00 -0.01 24 1 -0.02 -0.06 -0.10 -0.14 -0.37 -0.57 0.01 0.03 0.05 25 1 0.06 0.02 -0.06 0.44 0.13 -0.41 -0.05 -0.01 0.04 26 1 -0.08 0.03 -0.03 -0.16 0.06 -0.04 -0.01 0.00 -0.01 27 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 0.05 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3117.4207 3120.4524 3141.6396 Red. masses -- 1.1048 1.1011 1.0972 Frc consts -- 6.3261 6.3170 6.3804 IR Inten -- 23.6212 14.6820 23.3719 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.22 0.20 0.07 0.03 0.03 0.01 -0.04 -0.04 -0.01 8 1 0.05 -0.02 0.35 0.01 0.00 0.06 -0.02 0.00 -0.14 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 0.05 11 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.15 -0.11 0.08 12 1 0.01 0.04 0.00 0.01 0.02 0.00 0.06 0.27 -0.02 13 1 0.04 0.00 -0.04 -0.01 0.00 0.01 0.68 0.06 -0.61 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.01 0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.01 16 1 0.02 0.02 0.08 0.00 0.00 -0.01 -0.01 -0.01 -0.04 17 1 0.01 0.04 0.00 0.02 0.04 0.00 0.00 0.00 0.00 18 1 0.06 -0.07 0.04 0.01 -0.02 0.01 0.00 0.00 0.00 19 1 0.41 0.39 0.05 0.03 0.03 0.00 0.00 0.00 0.00 20 1 0.47 -0.19 -0.33 0.04 -0.02 -0.03 0.01 0.00 0.00 21 1 -0.19 0.00 -0.05 -0.03 0.00 -0.01 -0.03 0.00 -0.01 22 1 0.02 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 23 6 0.01 0.00 0.00 -0.09 0.00 -0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.02 0.11 0.17 0.00 0.01 0.02 25 1 -0.04 -0.01 0.04 0.32 0.09 -0.32 0.00 0.00 0.00 26 1 -0.08 0.03 -0.03 0.75 -0.25 0.31 0.01 0.00 0.01 27 1 0.00 0.03 0.03 0.00 0.01 0.01 -0.01 -0.05 -0.06 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3146.8251 3152.3732 3902.6245 Red. masses -- 1.0954 1.0975 1.0667 Frc consts -- 6.3911 6.4257 9.5720 IR Inten -- 23.2238 9.2265 47.8689 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 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.00 0.01 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 1 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 -0.03 -0.03 -0.07 0.01 0.01 0.03 0.00 0.00 0.00 15 1 0.14 -0.13 0.07 -0.06 0.05 -0.03 0.00 0.00 0.00 16 1 0.16 0.25 0.81 -0.06 -0.10 -0.31 0.00 0.00 0.00 17 1 0.07 0.23 -0.02 -0.03 -0.09 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.01 0.00 0.11 0.11 0.01 0.00 0.00 0.00 20 1 -0.04 0.01 0.03 0.13 -0.05 -0.09 0.00 0.00 0.00 21 1 0.36 0.00 0.10 0.82 -0.01 0.23 0.00 0.00 0.00 22 1 0.01 0.01 -0.04 0.16 0.10 -0.24 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 25 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 26 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.04 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.70 -0.13 0.70 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 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 -- 1207.201921599.853861705.84651 X 0.99959 0.02804 -0.00657 Y -0.02795 0.99952 0.01370 Z 0.00695 -0.01351 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07175 0.05414 0.05077 Rotational constants (GHZ): 1.49498 1.12807 1.05797 Zero-point vibrational energy 698707.2 (Joules/Mol) 166.99502 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.82 247.71 296.13 321.50 324.51 (Kelvin) 347.10 349.95 377.12 461.62 506.46 539.02 579.53 625.80 665.50 723.40 759.88 842.52 865.94 951.91 1099.72 1135.34 1222.32 1232.09 1302.86 1354.46 1376.63 1393.04 1395.06 1402.82 1442.43 1452.45 1505.09 1524.57 1578.54 1604.45 1629.32 1686.52 1702.97 1734.54 1746.72 1772.86 1806.51 1822.52 1836.87 1854.64 1893.74 1907.89 1918.67 1936.69 1976.33 2021.38 2030.77 2048.89 2063.31 2132.15 2137.65 2149.72 2154.99 2164.06 2171.01 2181.04 2192.64 2210.41 4367.47 4374.76 4378.45 4385.03 4411.60 4425.41 4434.92 4447.85 4458.78 4467.11 4472.12 4477.38 4485.27 4489.63 4520.11 4527.57 4535.56 5615.00 Zero-point correction= 0.266124 (Hartree/Particle) Thermal correction to Energy= 0.277243 Thermal correction to Enthalpy= 0.278187 Thermal correction to Gibbs Free Energy= 0.230943 Sum of electronic and zero-point Energies= -466.817411 Sum of electronic and thermal Energies= -466.806292 Sum of electronic and thermal Enthalpies= -466.805348 Sum of electronic and thermal Free Energies= -466.852591 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 173.973 45.571 99.433 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.008 Rotational 0.889 2.981 29.578 Vibrational 172.195 39.609 28.847 Vibration 1 0.598 1.967 4.094 Vibration 2 0.626 1.877 2.412 Vibration 3 0.640 1.832 2.080 Vibration 4 0.649 1.805 1.931 Vibration 5 0.650 1.802 1.914 Vibration 6 0.658 1.777 1.794 Vibration 7 0.659 1.774 1.779 Vibration 8 0.669 1.742 1.648 Vibration 9 0.706 1.634 1.306 Vibration 10 0.729 1.571 1.157 Vibration 11 0.746 1.524 1.061 Vibration 12 0.768 1.464 0.952 Vibration 13 0.796 1.394 0.843 Vibration 14 0.820 1.333 0.759 Vibration 15 0.858 1.244 0.651 Vibration 16 0.883 1.188 0.591 Vibration 17 0.943 1.063 0.475 Vibration 18 0.960 1.028 0.446 Q Log10(Q) Ln(Q) Total Bot 0.593770-106 -106.226382 -244.595283 Total V=0 0.151940D+17 16.181673 37.259679 Vib (Bot) 0.121496-119 -119.915438 -276.115501 Vib (Bot) 1 0.285732D+01 0.455958 1.049882 Vib (Bot) 2 0.116969D+01 0.068070 0.156736 Vib (Bot) 3 0.966598D+00 -0.014754 -0.033972 Vib (Bot) 4 0.883922D+00 -0.053586 -0.123387 Vib (Bot) 5 0.874935D+00 -0.058024 -0.133606 Vib (Bot) 6 0.812307D+00 -0.090280 -0.207877 Vib (Bot) 7 0.804980D+00 -0.094215 -0.216938 Vib (Bot) 8 0.740263D+00 -0.130614 -0.300750 Vib (Bot) 9 0.585615D+00 -0.232388 -0.535093 Vib (Bot) 10 0.523453D+00 -0.281122 -0.647308 Vib (Bot) 11 0.484410D+00 -0.314787 -0.724823 Vib (Bot) 12 0.441594D+00 -0.354977 -0.817364 Vib (Bot) 13 0.399039D+00 -0.398985 -0.918697 Vib (Bot) 14 0.366946D+00 -0.435398 -1.002541 Vib (Bot) 15 0.326073D+00 -0.486686 -1.120635 Vib (Bot) 16 0.303335D+00 -0.518078 -1.192918 Vib (Bot) 17 0.258765D+00 -0.587094 -1.351833 Vib (Bot) 18 0.247624D+00 -0.606208 -1.395845 Vib (V=0) 0.310897D+03 2.492616 5.739460 Vib (V=0) 1 0.340073D+01 0.531572 1.223991 Vib (V=0) 2 0.177207D+01 0.248481 0.572150 Vib (V=0) 3 0.158826D+01 0.200922 0.462640 Vib (V=0) 4 0.151554D+01 0.180567 0.415770 Vib (V=0) 5 0.150773D+01 0.178322 0.410602 Vib (V=0) 6 0.145386D+01 0.162522 0.374220 Vib (V=0) 7 0.144762D+01 0.160656 0.369924 Vib (V=0) 8 0.139330D+01 0.144045 0.331677 Vib (V=0) 9 0.127003D+01 0.103814 0.239040 Vib (V=0) 10 0.122388D+01 0.087739 0.202026 Vib (V=0) 11 0.119617D+01 0.077793 0.179125 Vib (V=0) 12 0.116709D+01 0.067103 0.154511 Vib (V=0) 13 0.113971D+01 0.056795 0.130776 Vib (V=0) 14 0.112020D+01 0.049296 0.113508 Vib (V=0) 15 0.109693D+01 0.040178 0.092514 Vib (V=0) 16 0.108482D+01 0.035357 0.081412 Vib (V=0) 17 0.106299D+01 0.026530 0.061087 Vib (V=0) 18 0.105796D+01 0.024469 0.056341 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.752160D+08 7.876310 18.135875 Rotational 0.649750D+06 5.812747 13.384343 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009155 0.000010110 -0.000002663 2 6 0.000015601 -0.000023710 0.000002152 3 6 -0.000014186 0.000006083 -0.000008307 4 6 0.000004976 -0.000004543 0.000004195 5 6 -0.000002080 -0.000006927 0.000018619 6 6 -0.000004934 0.000004012 -0.000011673 7 1 -0.000000948 -0.000012370 0.000005639 8 1 0.000013085 -0.000009015 0.000004611 9 6 0.000001043 0.000006556 0.000019362 10 6 0.000000382 -0.000008682 0.000004432 11 1 0.000005931 0.000003897 0.000000790 12 1 -0.000001076 -0.000005455 -0.000013017 13 1 -0.000000271 -0.000007460 0.000005583 14 6 -0.000014662 0.000001788 -0.000006337 15 1 0.000000846 0.000015482 0.000012673 16 1 -0.000010588 0.000007627 0.000004832 17 1 0.000000315 0.000007458 -0.000002946 18 1 0.000006008 0.000010095 0.000008017 19 1 -0.000001983 0.000002500 0.000018069 20 1 -0.000000719 0.000011934 0.000007780 21 1 -0.000002017 -0.000000267 0.000007952 22 1 -0.000000489 0.000012301 -0.000007415 23 6 -0.000010186 0.000011008 -0.000010385 24 1 0.000003351 -0.000003993 -0.000009317 25 1 -0.000007760 0.000008444 -0.000016885 26 1 -0.000005565 -0.000008656 -0.000010776 27 1 0.000010529 -0.000014551 -0.000004545 28 8 -0.000002893 -0.000006691 -0.000005357 29 1 0.000009136 -0.000006973 -0.000015083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023710 RMS 0.000009011 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015379 RMS 0.000003788 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 --- 0.00041 0.00184 0.00215 0.00232 0.00397 Eigenvalues --- 0.00841 0.01908 0.02161 0.02223 0.02815 Eigenvalues --- 0.02989 0.03481 0.03945 0.03984 0.04079 Eigenvalues --- 0.04186 0.04339 0.04378 0.04436 0.04451 Eigenvalues --- 0.04502 0.04602 0.04800 0.05174 0.05358 Eigenvalues --- 0.05608 0.05657 0.05788 0.05899 0.06060 Eigenvalues --- 0.06118 0.06743 0.07651 0.07732 0.08466 Eigenvalues --- 0.08932 0.09974 0.10484 0.11735 0.11788 Eigenvalues --- 0.12114 0.12415 0.13083 0.14370 0.14709 Eigenvalues --- 0.14819 0.14868 0.15055 0.16164 0.16278 Eigenvalues --- 0.20011 0.20985 0.21739 0.22424 0.23837 Eigenvalues --- 0.25243 0.26119 0.26676 0.28450 0.29458 Eigenvalues --- 0.31143 0.32224 0.32576 0.33371 0.33477 Eigenvalues --- 0.33518 0.33578 0.33685 0.33751 0.33802 Eigenvalues --- 0.33838 0.33895 0.34188 0.34220 0.34447 Eigenvalues --- 0.34686 0.35099 0.35219 0.35520 0.38560 Eigenvalues --- 0.54766 Angle between quadratic step and forces= 77.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018180 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90745 0.00001 0.00000 0.00002 0.00002 2.90748 R2 2.93273 0.00000 0.00000 -0.00002 -0.00002 2.93270 R3 2.06706 -0.00001 0.00000 -0.00002 -0.00002 2.06704 R4 2.68079 0.00001 0.00000 -0.00001 -0.00001 2.68078 R5 2.91528 -0.00001 0.00000 -0.00006 -0.00006 2.91523 R6 2.94375 0.00000 0.00000 -0.00002 -0.00002 2.94373 R7 2.85760 0.00000 0.00000 0.00001 0.00001 2.85761 R8 2.93172 0.00000 0.00000 0.00000 0.00000 2.93173 R9 2.05393 -0.00001 0.00000 -0.00002 -0.00002 2.05391 R10 2.05917 -0.00001 0.00000 -0.00001 -0.00001 2.05916 R11 2.90445 0.00000 0.00000 -0.00001 -0.00001 2.90445 R12 2.05850 -0.00001 0.00000 -0.00002 -0.00002 2.05848 R13 2.05817 0.00000 0.00000 -0.00001 -0.00001 2.05816 R14 2.90643 0.00002 0.00000 0.00006 0.00006 2.90650 R15 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R16 2.05970 -0.00001 0.00000 -0.00003 -0.00003 2.05967 R17 2.06037 -0.00001 0.00000 -0.00001 -0.00001 2.06036 R18 2.05866 0.00000 0.00000 -0.00001 -0.00001 2.05865 R19 2.89056 0.00000 0.00000 0.00001 0.00001 2.89056 R20 2.88609 0.00000 0.00000 -0.00003 -0.00003 2.88606 R21 2.06322 -0.00001 0.00000 -0.00002 -0.00002 2.06320 R22 2.06308 -0.00001 0.00000 -0.00002 -0.00002 2.06307 R23 2.05537 -0.00001 0.00000 -0.00002 -0.00002 2.05536 R24 2.06366 -0.00001 0.00000 -0.00002 -0.00002 2.06363 R25 2.05451 -0.00001 0.00000 -0.00001 -0.00001 2.05450 R26 2.06305 -0.00001 0.00000 -0.00002 -0.00002 2.06304 R27 2.06386 -0.00001 0.00000 -0.00002 -0.00002 2.06384 R28 2.06263 -0.00001 0.00000 -0.00002 -0.00002 2.06261 R29 2.06148 -0.00001 0.00000 -0.00003 -0.00003 2.06145 R30 1.81277 0.00001 0.00000 0.00002 0.00002 1.81279 A1 1.80672 0.00000 0.00000 -0.00002 -0.00002 1.80670 A2 1.90442 0.00000 0.00000 0.00000 0.00000 1.90442 A3 1.91894 0.00000 0.00000 0.00003 0.00003 1.91898 A4 1.93683 0.00000 0.00000 -0.00006 -0.00006 1.93677 A5 1.99892 0.00000 0.00000 0.00005 0.00005 1.99897 A6 1.89521 0.00000 0.00000 0.00001 0.00001 1.89522 A7 1.86027 0.00000 0.00000 -0.00001 -0.00001 1.86026 A8 1.76519 0.00001 0.00000 0.00006 0.00006 1.76524 A9 1.98102 -0.00001 0.00000 -0.00008 -0.00008 1.98094 A10 1.78194 0.00000 0.00000 0.00003 0.00003 1.78197 A11 1.99397 0.00000 0.00000 0.00005 0.00005 1.99402 A12 2.05395 0.00000 0.00000 -0.00003 -0.00003 2.05392 A13 1.81523 0.00000 0.00000 -0.00001 -0.00001 1.81522 A14 1.93145 0.00000 0.00000 0.00004 0.00004 1.93150 A15 1.92391 0.00000 0.00000 0.00004 0.00004 1.92395 A16 1.96825 0.00000 0.00000 0.00001 0.00001 1.96826 A17 1.94986 0.00000 0.00000 0.00000 0.00000 1.94986 A18 1.87567 0.00000 0.00000 -0.00008 -0.00008 1.87559 A19 1.79230 0.00000 0.00000 -0.00001 -0.00001 1.79228 A20 1.96215 0.00000 0.00000 0.00000 0.00000 1.96214 A21 1.94813 0.00000 0.00000 -0.00003 -0.00003 1.94810 A22 1.94472 0.00000 0.00000 0.00005 0.00005 1.94477 A23 1.94508 0.00000 0.00000 0.00002 0.00002 1.94510 A24 1.87276 0.00000 0.00000 -0.00002 -0.00002 1.87275 A25 1.86439 0.00000 0.00000 0.00002 0.00002 1.86441 A26 1.78908 0.00000 0.00000 0.00001 0.00001 1.78909 A27 1.99573 0.00000 0.00000 -0.00001 -0.00001 1.99573 A28 1.78728 0.00000 0.00000 -0.00001 -0.00001 1.78727 A29 1.99522 0.00000 0.00000 -0.00005 -0.00005 1.99516 A30 2.00817 0.00000 0.00000 0.00004 0.00004 2.00821 A31 1.80079 0.00000 0.00000 0.00000 0.00000 1.80079 A32 1.92008 0.00000 0.00000 0.00007 0.00007 1.92015 A33 1.95105 0.00000 0.00000 0.00002 0.00002 1.95106 A34 1.95019 0.00000 0.00000 -0.00001 -0.00001 1.95018 A35 1.95939 0.00000 0.00000 -0.00002 -0.00002 1.95937 A36 1.88258 0.00000 0.00000 -0.00005 -0.00005 1.88253 A37 1.63200 0.00000 0.00000 -0.00003 -0.00003 1.63197 A38 2.00525 0.00001 0.00000 0.00008 0.00008 2.00533 A39 1.98244 0.00000 0.00000 -0.00002 -0.00002 1.98242 A40 1.98560 0.00000 0.00000 -0.00007 -0.00007 1.98553 A41 1.98914 0.00001 0.00000 0.00008 0.00008 1.98922 A42 1.86729 -0.00001 0.00000 -0.00003 -0.00003 1.86727 A43 1.91376 0.00000 0.00000 -0.00005 -0.00005 1.91371 A44 1.92725 0.00001 0.00000 0.00008 0.00008 1.92733 A45 1.99083 0.00000 0.00000 0.00003 0.00003 1.99087 A46 1.87183 0.00000 0.00000 0.00001 0.00001 1.87185 A47 1.87509 0.00000 0.00000 -0.00001 -0.00001 1.87508 A48 1.88066 -0.00001 0.00000 -0.00007 -0.00007 1.88059 A49 1.91814 0.00001 0.00000 0.00009 0.00009 1.91822 A50 1.98122 0.00000 0.00000 0.00001 0.00001 1.98124 A51 1.92491 0.00000 0.00000 -0.00002 -0.00002 1.92489 A52 1.88160 -0.00001 0.00000 -0.00005 -0.00005 1.88155 A53 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A54 1.87996 0.00000 0.00000 -0.00004 -0.00004 1.87992 A55 1.94359 0.00000 0.00000 -0.00005 -0.00005 1.94355 A56 1.93917 0.00000 0.00000 0.00004 0.00004 1.93920 A57 1.92130 0.00000 0.00000 -0.00002 -0.00002 1.92128 A58 1.88932 0.00000 0.00000 -0.00001 -0.00001 1.88931 A59 1.88278 0.00000 0.00000 0.00004 0.00004 1.88282 A60 1.88573 0.00000 0.00000 0.00000 0.00000 1.88573 A61 1.89650 0.00001 0.00000 0.00005 0.00005 1.89655 D1 1.20712 0.00001 0.00000 0.00010 0.00010 1.20722 D2 -0.64905 0.00000 0.00000 0.00005 0.00005 -0.64900 D3 -2.86579 0.00000 0.00000 0.00009 0.00009 -2.86569 D4 -3.01268 0.00000 0.00000 0.00001 0.00001 -3.01267 D5 1.41434 0.00000 0.00000 -0.00003 -0.00003 1.41430 D6 -0.80240 0.00000 0.00000 0.00001 0.00001 -0.80239 D7 -0.93589 0.00000 0.00000 0.00004 0.00004 -0.93585 D8 -2.79206 0.00000 0.00000 0.00000 0.00000 -2.79207 D9 1.27439 0.00000 0.00000 0.00004 0.00004 1.27442 D10 0.03969 0.00000 0.00000 -0.00009 -0.00009 0.03961 D11 -2.04330 0.00000 0.00000 -0.00011 -0.00011 -2.04341 D12 2.14876 0.00000 0.00000 -0.00010 -0.00010 2.14866 D13 -2.00106 0.00000 0.00000 -0.00004 -0.00004 -2.00109 D14 2.19913 0.00000 0.00000 -0.00006 -0.00006 2.19907 D15 0.10801 0.00000 0.00000 -0.00005 -0.00005 0.10796 D16 2.12878 0.00000 0.00000 -0.00004 -0.00004 2.12874 D17 0.04578 0.00000 0.00000 -0.00006 -0.00006 0.04572 D18 -2.04534 0.00000 0.00000 -0.00005 -0.00005 -2.04539 D19 -3.00848 0.00000 0.00000 -0.00051 -0.00051 -3.00899 D20 1.24947 0.00000 0.00000 -0.00053 -0.00053 1.24894 D21 -0.92606 0.00000 0.00000 -0.00049 -0.00049 -0.92655 D22 -1.26258 -0.00001 0.00000 -0.00004 -0.00004 -1.26262 D23 0.85557 0.00000 0.00000 -0.00002 -0.00002 0.85555 D24 2.92807 -0.00001 0.00000 -0.00006 -0.00006 2.92800 D25 0.58158 0.00000 0.00000 0.00002 0.00002 0.58160 D26 2.69973 0.00000 0.00000 0.00005 0.00005 2.69978 D27 -1.51096 0.00000 0.00000 0.00000 0.00000 -1.51095 D28 2.81809 0.00000 0.00000 0.00004 0.00004 2.81813 D29 -1.34694 0.00000 0.00000 0.00006 0.00006 -1.34688 D30 0.72556 0.00000 0.00000 0.00002 0.00002 0.72557 D31 0.97791 0.00000 0.00000 -0.00001 -0.00001 0.97790 D32 -1.08620 0.00000 0.00000 0.00006 0.00006 -1.08614 D33 3.03898 0.00001 0.00000 0.00005 0.00005 3.03903 D34 -0.93952 0.00000 0.00000 -0.00002 -0.00002 -0.93954 D35 -3.00364 0.00000 0.00000 0.00005 0.00005 -3.00358 D36 1.12154 0.00000 0.00000 0.00004 0.00004 1.12159 D37 -3.13732 0.00000 0.00000 -0.00008 -0.00008 -3.13741 D38 1.08175 0.00000 0.00000 -0.00001 -0.00001 1.08174 D39 -1.07626 0.00000 0.00000 -0.00002 -0.00002 -1.07628 D40 1.04407 0.00000 0.00000 0.00039 0.00039 1.04445 D41 -3.13152 0.00000 0.00000 0.00037 0.00037 -3.13115 D42 -1.04330 0.00000 0.00000 0.00038 0.00038 -1.04293 D43 -3.10114 0.00000 0.00000 0.00034 0.00034 -3.10080 D44 -0.99354 0.00000 0.00000 0.00032 0.00032 -0.99322 D45 1.09468 0.00000 0.00000 0.00033 0.00033 1.09501 D46 -1.01153 0.00000 0.00000 0.00039 0.00039 -1.01113 D47 1.09607 0.00000 0.00000 0.00038 0.00038 1.09645 D48 -3.09889 0.00000 0.00000 0.00038 0.00038 -3.09851 D49 0.03349 0.00000 0.00000 -0.00001 -0.00001 0.03348 D50 2.12554 0.00000 0.00000 0.00004 0.00004 2.12558 D51 -2.05212 0.00000 0.00000 0.00000 0.00000 -2.05213 D52 -2.05993 0.00000 0.00000 -0.00006 -0.00006 -2.05999 D53 0.03212 0.00000 0.00000 -0.00001 -0.00001 0.03211 D54 2.13764 0.00000 0.00000 -0.00006 -0.00006 2.13759 D55 2.10836 0.00000 0.00000 0.00004 0.00004 2.10840 D56 -2.08277 0.00000 0.00000 0.00009 0.00009 -2.08269 D57 0.02275 0.00000 0.00000 0.00004 0.00004 0.02279 D58 1.22875 0.00000 0.00000 -0.00001 -0.00001 1.22874 D59 -0.64350 0.00000 0.00000 -0.00001 -0.00001 -0.64351 D60 -2.82884 0.00000 0.00000 -0.00006 -0.00006 -2.82891 D61 -0.87535 0.00000 0.00000 -0.00002 -0.00002 -0.87536 D62 -2.74760 0.00000 0.00000 -0.00002 -0.00002 -2.74762 D63 1.35025 0.00000 0.00000 -0.00007 -0.00007 1.35018 D64 -2.96671 0.00000 0.00000 -0.00004 -0.00004 -2.96674 D65 1.44423 0.00000 0.00000 -0.00004 -0.00004 1.44419 D66 -0.74111 0.00000 0.00000 -0.00009 -0.00009 -0.74121 D67 -1.28418 0.00000 0.00000 0.00006 0.00006 -1.28411 D68 0.77788 0.00000 0.00000 0.00014 0.00014 0.77802 D69 2.89563 0.00000 0.00000 0.00005 0.00005 2.89568 D70 0.58935 0.00000 0.00000 0.00008 0.00008 0.58943 D71 2.65141 0.00000 0.00000 0.00015 0.00015 2.65157 D72 -1.51403 0.00000 0.00000 0.00007 0.00007 -1.51396 D73 2.77311 0.00000 0.00000 0.00009 0.00009 2.77320 D74 -1.44802 0.00000 0.00000 0.00017 0.00017 -1.44785 D75 0.66973 0.00000 0.00000 0.00008 0.00008 0.66981 D76 0.97133 0.00000 0.00000 0.00001 0.00001 0.97134 D77 3.05166 0.00000 0.00000 0.00005 0.00005 3.05171 D78 -1.08416 0.00000 0.00000 0.00002 0.00002 -1.08414 D79 -0.95948 0.00000 0.00000 -0.00002 -0.00002 -0.95950 D80 1.12085 0.00000 0.00000 0.00003 0.00003 1.12088 D81 -3.01498 0.00000 0.00000 0.00000 0.00000 -3.01498 D82 -3.13469 0.00000 0.00000 0.00003 0.00003 -3.13466 D83 -1.05436 0.00000 0.00000 0.00008 0.00008 -1.05429 D84 1.09300 0.00000 0.00000 0.00004 0.00004 1.09304 D85 3.08154 0.00000 0.00000 -0.00051 -0.00051 3.08103 D86 -1.14278 0.00000 0.00000 -0.00047 -0.00047 -1.14326 D87 0.97798 0.00000 0.00000 -0.00048 -0.00048 0.97750 D88 1.22901 0.00000 0.00000 -0.00047 -0.00047 1.22854 D89 -2.99530 0.00000 0.00000 -0.00044 -0.00044 -2.99574 D90 -0.87454 0.00000 0.00000 -0.00044 -0.00044 -0.87498 D91 -0.98363 0.00000 0.00000 -0.00050 -0.00050 -0.98412 D92 1.07524 0.00000 0.00000 -0.00046 -0.00046 1.07478 D93 -3.08718 0.00000 0.00000 -0.00047 -0.00047 -3.08765 D94 -2.95015 0.00000 0.00000 -0.00027 -0.00027 -2.95041 D95 -0.84157 0.00000 0.00000 -0.00026 -0.00026 -0.84183 D96 1.26981 0.00000 0.00000 -0.00031 -0.00031 1.26950 D97 -1.10892 0.00000 0.00000 -0.00028 -0.00028 -1.10920 D98 0.99965 0.00000 0.00000 -0.00026 -0.00026 0.99939 D99 3.11103 0.00000 0.00000 -0.00032 -0.00032 3.11072 D100 1.10161 0.00000 0.00000 -0.00033 -0.00033 1.10128 D101 -3.07300 0.00000 0.00000 -0.00032 -0.00032 -3.07332 D102 -0.96162 0.00000 0.00000 -0.00038 -0.00038 -0.96199 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000932 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-1.294852D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5386 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5519 -DE/DX = 0.0 ! ! R3 R(1,27) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,28) 1.4186 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5578 -DE/DX = 0.0 ! ! R7 R(2,23) 1.5122 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5514 -DE/DX = 0.0 ! ! R9 R(3,21) 1.0869 -DE/DX = 0.0 ! ! R10 R(3,22) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,5) 1.537 -DE/DX = 0.0 ! ! R12 R(4,19) 1.0893 -DE/DX = 0.0 ! ! R13 R(4,20) 1.0891 -DE/DX = 0.0 ! ! R14 R(5,6) 1.538 -DE/DX = 0.0 ! ! R15 R(5,9) 1.5489 -DE/DX = 0.0 ! ! R16 R(5,18) 1.0899 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0903 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0894 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5296 -DE/DX = 0.0 ! ! R20 R(9,14) 1.5273 -DE/DX = 0.0 ! ! R21 R(10,11) 1.0918 -DE/DX = 0.0 ! ! R22 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R23 R(10,13) 1.0877 -DE/DX = 0.0 ! ! R24 R(14,15) 1.092 -DE/DX = 0.0 ! ! R25 R(14,16) 1.0872 -DE/DX = 0.0 ! ! R26 R(14,17) 1.0917 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0921 -DE/DX = 0.0 ! ! R28 R(23,25) 1.0915 -DE/DX = 0.0 ! ! R29 R(23,26) 1.0909 -DE/DX = 0.0 ! ! R30 R(28,29) 0.9593 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5174 -DE/DX = 0.0 ! ! A2 A(2,1,27) 109.1154 -DE/DX = 0.0 ! ! A3 A(2,1,28) 109.9474 -DE/DX = 0.0 ! ! A4 A(6,1,27) 110.9722 -DE/DX = 0.0 ! ! A5 A(6,1,28) 114.5297 -DE/DX = 0.0 ! ! A6 A(27,1,28) 108.5876 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.5857 -DE/DX = 0.0 ! ! A8 A(1,2,9) 101.1377 -DE/DX = 0.0 ! ! A9 A(1,2,23) 113.504 -DE/DX = 0.0 ! ! A10 A(3,2,9) 102.0978 -DE/DX = 0.0 ! ! A11 A(3,2,23) 114.2461 -DE/DX = 0.0 ! ! A12 A(9,2,23) 117.6825 -DE/DX = 0.0 ! ! A13 A(2,3,4) 104.0049 -DE/DX = 0.0 ! ! A14 A(2,3,21) 110.6642 -DE/DX = 0.0 ! ! A15 A(2,3,22) 110.2318 -DE/DX = 0.0 ! ! A16 A(4,3,21) 112.7725 -DE/DX = 0.0 ! ! A17 A(4,3,22) 111.7187 -DE/DX = 0.0 ! ! A18 A(21,3,22) 107.4682 -DE/DX = 0.0 ! ! A19 A(3,4,5) 102.6911 -DE/DX = 0.0 ! ! A20 A(3,4,19) 112.4227 -DE/DX = 0.0 ! ! A21 A(3,4,20) 111.6195 -DE/DX = 0.0 ! ! A22 A(5,4,19) 111.4245 -DE/DX = 0.0 ! ! A23 A(5,4,20) 111.4451 -DE/DX = 0.0 ! ! A24 A(19,4,20) 107.3015 -DE/DX = 0.0 ! ! A25 A(4,5,6) 106.8215 -DE/DX = 0.0 ! ! A26 A(4,5,9) 102.5067 -DE/DX = 0.0 ! ! A27 A(4,5,18) 114.3471 -DE/DX = 0.0 ! ! A28 A(6,5,9) 102.4034 -DE/DX = 0.0 ! ! A29 A(6,5,18) 114.3175 -DE/DX = 0.0 ! ! A30 A(9,5,18) 115.0597 -DE/DX = 0.0 ! ! A31 A(1,6,5) 103.1777 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.0126 -DE/DX = 0.0 ! ! A33 A(1,6,8) 111.7867 -DE/DX = 0.0 ! ! A34 A(5,6,7) 111.7378 -DE/DX = 0.0 ! ! A35 A(5,6,8) 112.2648 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.8639 -DE/DX = 0.0 ! ! A37 A(2,9,5) 93.5068 -DE/DX = 0.0 ! ! A38 A(2,9,10) 114.8926 -DE/DX = 0.0 ! ! A39 A(2,9,14) 113.5852 -DE/DX = 0.0 ! ! A40 A(5,9,10) 113.7662 -DE/DX = 0.0 ! ! A41 A(5,9,14) 113.9694 -DE/DX = 0.0 ! ! A42 A(10,9,14) 106.988 -DE/DX = 0.0 ! ! A43 A(9,10,11) 109.6501 -DE/DX = 0.0 ! ! A44 A(9,10,12) 110.4233 -DE/DX = 0.0 ! ! A45 A(9,10,13) 114.0663 -DE/DX = 0.0 ! ! A46 A(11,10,12) 107.2481 -DE/DX = 0.0 ! ! A47 A(11,10,13) 107.4348 -DE/DX = 0.0 ! ! A48 A(12,10,13) 107.7539 -DE/DX = 0.0 ! ! A49 A(9,14,15) 109.9011 -DE/DX = 0.0 ! ! A50 A(9,14,16) 113.5158 -DE/DX = 0.0 ! ! A51 A(9,14,17) 110.2894 -DE/DX = 0.0 ! ! A52 A(15,14,16) 107.8075 -DE/DX = 0.0 ! ! A53 A(15,14,17) 107.3927 -DE/DX = 0.0 ! ! A54 A(16,14,17) 107.7136 -DE/DX = 0.0 ! ! A55 A(2,23,24) 111.3596 -DE/DX = 0.0 ! ! A56 A(2,23,25) 111.106 -DE/DX = 0.0 ! ! A57 A(2,23,26) 110.0826 -DE/DX = 0.0 ! ! A58 A(24,23,25) 108.2498 -DE/DX = 0.0 ! ! A59 A(24,23,26) 107.8752 -DE/DX = 0.0 ! ! A60 A(25,23,26) 108.0445 -DE/DX = 0.0 ! ! A61 A(1,28,29) 108.6615 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 69.1627 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -37.1879 -DE/DX = 0.0 ! ! D3 D(6,1,2,23) -164.1975 -DE/DX = 0.0 ! ! D4 D(27,1,2,3) -172.6138 -DE/DX = 0.0 ! ! D5 D(27,1,2,9) 81.0356 -DE/DX = 0.0 ! ! D6 D(27,1,2,23) -45.974 -DE/DX = 0.0 ! ! D7 D(28,1,2,3) -53.6227 -DE/DX = 0.0 ! ! D8 D(28,1,2,9) -159.9734 -DE/DX = 0.0 ! ! D9 D(28,1,2,23) 73.0171 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 2.2742 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -117.0728 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 123.1149 -DE/DX = 0.0 ! ! D13 D(27,1,6,5) -114.6521 -DE/DX = 0.0 ! ! D14 D(27,1,6,7) 126.001 -DE/DX = 0.0 ! ! D15 D(27,1,6,8) 6.1886 -DE/DX = 0.0 ! ! D16 D(28,1,6,5) 121.97 -DE/DX = 0.0 ! ! D17 D(28,1,6,7) 2.623 -DE/DX = 0.0 ! ! D18 D(28,1,6,8) -117.1893 -DE/DX = 0.0 ! ! D19 D(2,1,28,29) -172.3733 -DE/DX = 0.0 ! ! D20 D(6,1,28,29) 71.5896 -DE/DX = 0.0 ! ! D21 D(27,1,28,29) -53.0592 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -72.3405 -DE/DX = 0.0 ! ! D23 D(1,2,3,21) 49.0207 -DE/DX = 0.0 ! ! D24 D(1,2,3,22) 167.7659 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 33.322 -DE/DX = 0.0 ! ! D26 D(9,2,3,21) 154.6832 -DE/DX = 0.0 ! ! D27 D(9,2,3,22) -86.5716 -DE/DX = 0.0 ! ! D28 D(23,2,3,4) 161.4649 -DE/DX = 0.0 ! ! D29 D(23,2,3,21) -77.1739 -DE/DX = 0.0 ! ! D30 D(23,2,3,22) 41.5713 -DE/DX = 0.0 ! ! D31 D(1,2,9,5) 56.0301 -DE/DX = 0.0 ! ! D32 D(1,2,9,10) -62.2349 -DE/DX = 0.0 ! ! D33 D(1,2,9,14) 174.1205 -DE/DX = 0.0 ! ! D34 D(3,2,9,5) -53.8307 -DE/DX = 0.0 ! ! D35 D(3,2,9,10) -172.0957 -DE/DX = 0.0 ! ! D36 D(3,2,9,14) 64.2597 -DE/DX = 0.0 ! ! D37 D(23,2,9,5) -179.7553 -DE/DX = 0.0 ! ! D38 D(23,2,9,10) 61.9797 -DE/DX = 0.0 ! ! D39 D(23,2,9,14) -61.6649 -DE/DX = 0.0 ! ! D40 D(1,2,23,24) 59.8205 -DE/DX = 0.0 ! ! D41 D(1,2,23,25) -179.423 -DE/DX = 0.0 ! ! D42 D(1,2,23,26) -59.7768 -DE/DX = 0.0 ! ! D43 D(3,2,23,24) -177.6821 -DE/DX = 0.0 ! ! D44 D(3,2,23,25) -56.9256 -DE/DX = 0.0 ! ! D45 D(3,2,23,26) 62.7206 -DE/DX = 0.0 ! ! D46 D(9,2,23,24) -57.9562 -DE/DX = 0.0 ! ! D47 D(9,2,23,25) 62.8003 -DE/DX = 0.0 ! ! D48 D(9,2,23,26) -177.5535 -DE/DX = 0.0 ! ! D49 D(2,3,4,5) 1.9187 -DE/DX = 0.0 ! ! D50 D(2,3,4,19) 121.7845 -DE/DX = 0.0 ! ! D51 D(2,3,4,20) -117.578 -DE/DX = 0.0 ! ! D52 D(21,3,4,5) -118.0253 -DE/DX = 0.0 ! ! D53 D(21,3,4,19) 1.8404 -DE/DX = 0.0 ! ! D54 D(21,3,4,20) 122.4779 -DE/DX = 0.0 ! ! D55 D(22,3,4,5) 120.8001 -DE/DX = 0.0 ! ! D56 D(22,3,4,19) -119.3341 -DE/DX = 0.0 ! ! D57 D(22,3,4,20) 1.3034 -DE/DX = 0.0 ! ! D58 D(3,4,5,6) 70.402 -DE/DX = 0.0 ! ! D59 D(3,4,5,9) -36.8701 -DE/DX = 0.0 ! ! D60 D(3,4,5,18) -162.0807 -DE/DX = 0.0 ! ! D61 D(19,4,5,6) -50.1537 -DE/DX = 0.0 ! ! D62 D(19,4,5,9) -157.4258 -DE/DX = 0.0 ! ! D63 D(19,4,5,18) 77.3636 -DE/DX = 0.0 ! ! D64 D(20,4,5,6) -169.9798 -DE/DX = 0.0 ! ! D65 D(20,4,5,9) 82.7481 -DE/DX = 0.0 ! ! D66 D(20,4,5,18) -42.4626 -DE/DX = 0.0 ! ! D67 D(4,5,6,1) -73.5781 -DE/DX = 0.0 ! ! D68 D(4,5,6,7) 44.5694 -DE/DX = 0.0 ! ! D69 D(4,5,6,8) 165.9073 -DE/DX = 0.0 ! ! D70 D(9,5,6,1) 33.7673 -DE/DX = 0.0 ! ! D71 D(9,5,6,7) 151.9148 -DE/DX = 0.0 ! ! D72 D(9,5,6,8) -86.7473 -DE/DX = 0.0 ! ! D73 D(18,5,6,1) 158.8873 -DE/DX = 0.0 ! ! D74 D(18,5,6,7) -82.9652 -DE/DX = 0.0 ! ! D75 D(18,5,6,8) 38.3726 -DE/DX = 0.0 ! ! D76 D(4,5,9,2) 55.6532 -DE/DX = 0.0 ! ! D77 D(4,5,9,10) 174.8473 -DE/DX = 0.0 ! ! D78 D(4,5,9,14) -62.1179 -DE/DX = 0.0 ! ! D79 D(6,5,9,2) -54.9744 -DE/DX = 0.0 ! ! D80 D(6,5,9,10) 64.2197 -DE/DX = 0.0 ! ! D81 D(6,5,9,14) -172.7455 -DE/DX = 0.0 ! ! D82 D(18,5,9,2) -179.6048 -DE/DX = 0.0 ! ! D83 D(18,5,9,10) -60.4106 -DE/DX = 0.0 ! ! D84 D(18,5,9,14) 62.6242 -DE/DX = 0.0 ! ! D85 D(2,9,10,11) 176.559 -DE/DX = 0.0 ! ! D86 D(2,9,10,12) -65.4766 -DE/DX = 0.0 ! ! D87 D(2,9,10,13) 56.0343 -DE/DX = 0.0 ! ! D88 D(5,9,10,11) 70.4173 -DE/DX = 0.0 ! ! D89 D(5,9,10,12) -171.6183 -DE/DX = 0.0 ! ! D90 D(5,9,10,13) -50.1074 -DE/DX = 0.0 ! ! D91 D(14,9,10,11) -56.3576 -DE/DX = 0.0 ! ! D92 D(14,9,10,12) 61.6068 -DE/DX = 0.0 ! ! D93 D(14,9,10,13) -176.8823 -DE/DX = 0.0 ! ! D94 D(2,9,14,15) -169.0309 -DE/DX = 0.0 ! ! D95 D(2,9,14,16) -48.2184 -DE/DX = 0.0 ! ! D96 D(2,9,14,17) 72.7548 -DE/DX = 0.0 ! ! D97 D(5,9,14,15) -63.5367 -DE/DX = 0.0 ! ! D98 D(5,9,14,16) 57.2758 -DE/DX = 0.0 ! ! D99 D(5,9,14,17) 178.249 -DE/DX = 0.0 ! ! D100 D(10,9,14,15) 63.1177 -DE/DX = 0.0 ! ! D101 D(10,9,14,16) -176.0699 -DE/DX = 0.0 ! ! D102 D(10,9,14,17) -55.0966 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-13\Freq\RM062X\CC-pVTZ\C10H18O1\ZDANOVSKAIA\26-May- 2016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq\\3. 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File lengths (MBytes): RWF= 554 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 03:03:33 2016.