Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567382/Gau-28574.inp" -scrdir="/scratch/webmo-5066/567382/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28575. 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. Isoborneol 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 O 1 B26 2 A25 3 D24 0 H 27 B27 1 A26 2 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.55196 B2 1.55151 B3 1.54186 B4 1.54496 B5 1.54543 B6 1.11519 B7 1.11434 B8 1.5517 B9 1.54254 B10 1.1137 B11 1.11346 B12 1.10897 B13 1.54414 B14 1.11374 B15 1.10995 B16 1.11355 B17 1.11626 B18 1.11531 B19 1.1152 B20 1.11514 B21 1.1145 B22 1.52851 B23 1.11283 B24 1.11313 B25 1.11352 B26 1.40772 B27 0.94223 B28 1.11722 A1 104.6165 A2 102.68818 A3 102.46355 A4 106.79476 A5 112.14631 A6 111.36309 A7 104.66998 A8 116.5127 A9 110.4433 A10 110.87811 A11 115.55105 A12 115.43807 A13 110.46056 A14 115.55245 A15 110.79752 A16 113.41294 A17 112.42577 A18 111.77728 A19 112.6059 A20 111.69573 A21 114.39273 A22 111.67466 A23 111.27524 A24 110.40756 A25 112.45995 A26 107.40981 A27 112.19787 D1 -71.92883 D2 -1.06363 D3 73.7538 D4 50.18799 D5 169.51892 D6 -32.18131 D7 -64.77088 D8 172.90814 D9 -67.90746 D10 53.34519 D11 170.61426 D12 -169.00984 D13 -48.84596 D14 71.83516 D15 -160.72877 D16 119.57289 D17 -120.2705 D18 49.24454 D19 168.38092 D20 -160.91575 D21 63.15355 D22 -176.71531 D23 -56.98061 D24 -164.4788 D25 166.8277 D26 -45.18897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.552 estimate D2E/DX2 ! ! R2 R(1,6) 1.5418 estimate D2E/DX2 ! ! R3 R(1,27) 1.4077 estimate D2E/DX2 ! ! R4 R(1,29) 1.1172 estimate D2E/DX2 ! ! R5 R(2,3) 1.5515 estimate D2E/DX2 ! ! R6 R(2,9) 1.5517 estimate D2E/DX2 ! ! R7 R(2,23) 1.5285 estimate D2E/DX2 ! ! R8 R(3,4) 1.5419 estimate D2E/DX2 ! ! R9 R(3,21) 1.1151 estimate D2E/DX2 ! ! R10 R(3,22) 1.1145 estimate D2E/DX2 ! ! R11 R(4,5) 1.545 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) 1.5454 estimate D2E/DX2 ! ! R15 R(5,9) 1.5467 estimate D2E/DX2 ! ! R16 R(5,18) 1.1163 estimate D2E/DX2 ! ! R17 R(6,7) 1.1152 estimate D2E/DX2 ! ! R18 R(6,8) 1.1143 estimate D2E/DX2 ! ! R19 R(9,10) 1.5425 estimate D2E/DX2 ! ! R20 R(9,14) 1.5441 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) 1.109 estimate D2E/DX2 ! ! R24 R(14,15) 1.1137 estimate D2E/DX2 ! ! R25 R(14,16) 1.1099 estimate D2E/DX2 ! ! R26 R(14,17) 1.1135 estimate D2E/DX2 ! ! R27 R(23,24) 1.1128 estimate D2E/DX2 ! ! R28 R(23,25) 1.1131 estimate D2E/DX2 ! ! R29 R(23,26) 1.1135 estimate D2E/DX2 ! ! R30 R(27,28) 0.9422 estimate D2E/DX2 ! ! A1 A(2,1,6) 102.8651 estimate D2E/DX2 ! ! A2 A(2,1,27) 112.46 estimate D2E/DX2 ! ! A3 A(2,1,29) 112.1979 estimate D2E/DX2 ! ! A4 A(6,1,27) 111.4607 estimate D2E/DX2 ! ! A5 A(6,1,29) 112.1111 estimate D2E/DX2 ! ! A6 A(27,1,29) 105.9187 estimate D2E/DX2 ! ! A7 A(1,2,3) 104.6165 estimate D2E/DX2 ! ! A8 A(1,2,9) 104.67 estimate D2E/DX2 ! ! A9 A(1,2,23) 114.3927 estimate D2E/DX2 ! ! A10 A(3,2,9) 102.7218 estimate D2E/DX2 ! ! A11 A(3,2,23) 112.5456 estimate D2E/DX2 ! ! A12 A(9,2,23) 116.5316 estimate D2E/DX2 ! ! A13 A(2,3,4) 102.6882 estimate D2E/DX2 ! ! A14 A(2,3,21) 112.6059 estimate D2E/DX2 ! ! A15 A(2,3,22) 111.6957 estimate D2E/DX2 ! ! A16 A(4,3,21) 112.4428 estimate D2E/DX2 ! ! A17 A(4,3,22) 111.5792 estimate D2E/DX2 ! ! A18 A(21,3,22) 105.9942 estimate D2E/DX2 ! ! A19 A(3,4,5) 102.4635 estimate D2E/DX2 ! ! A20 A(3,4,19) 112.4258 estimate D2E/DX2 ! ! A21 A(3,4,20) 111.7773 estimate D2E/DX2 ! ! A22 A(5,4,19) 112.1863 estimate D2E/DX2 ! ! A23 A(5,4,20) 111.2472 estimate D2E/DX2 ! ! A24 A(19,4,20) 106.8401 estimate D2E/DX2 ! ! A25 A(4,5,6) 106.7948 estimate D2E/DX2 ! ! A26 A(4,5,9) 103.6437 estimate D2E/DX2 ! ! A27 A(4,5,18) 113.4129 estimate D2E/DX2 ! ! A28 A(6,5,9) 103.9027 estimate D2E/DX2 ! ! A29 A(6,5,18) 113.3012 estimate D2E/DX2 ! ! A30 A(9,5,18) 114.7911 estimate D2E/DX2 ! ! A31 A(1,6,5) 102.2017 estimate D2E/DX2 ! ! A32 A(1,6,7) 112.2603 estimate D2E/DX2 ! ! A33 A(1,6,8) 112.4236 estimate D2E/DX2 ! ! A34 A(5,6,7) 112.1463 estimate D2E/DX2 ! ! A35 A(5,6,8) 111.3631 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.5718 estimate D2E/DX2 ! ! A37 A(2,9,5) 91.3351 estimate D2E/DX2 ! ! A38 A(2,9,10) 116.5127 estimate D2E/DX2 ! ! A39 A(2,9,14) 115.4381 estimate D2E/DX2 ! ! A40 A(5,9,10) 113.9575 estimate D2E/DX2 ! ! A41 A(5,9,14) 114.1311 estimate D2E/DX2 ! ! A42 A(10,9,14) 105.5033 estimate D2E/DX2 ! ! A43 A(9,10,11) 110.4433 estimate D2E/DX2 ! ! A44 A(9,10,12) 110.8781 estimate D2E/DX2 ! ! A45 A(9,10,13) 115.5511 estimate D2E/DX2 ! ! A46 A(11,10,12) 107.6038 estimate D2E/DX2 ! ! A47 A(11,10,13) 105.4527 estimate D2E/DX2 ! ! A48 A(12,10,13) 106.4768 estimate D2E/DX2 ! ! A49 A(9,14,15) 110.4606 estimate D2E/DX2 ! ! A50 A(9,14,16) 115.5525 estimate D2E/DX2 ! ! A51 A(9,14,17) 110.7975 estimate D2E/DX2 ! ! A52 A(15,14,16) 105.8994 estimate D2E/DX2 ! ! A53 A(15,14,17) 107.6127 estimate D2E/DX2 ! ! A54 A(16,14,17) 106.0933 estimate D2E/DX2 ! ! A55 A(2,23,24) 111.6747 estimate D2E/DX2 ! ! A56 A(2,23,25) 111.2752 estimate D2E/DX2 ! ! A57 A(2,23,26) 110.4076 estimate D2E/DX2 ! ! A58 A(24,23,25) 107.4987 estimate D2E/DX2 ! ! A59 A(24,23,26) 107.9667 estimate D2E/DX2 ! ! A60 A(25,23,26) 107.8575 estimate D2E/DX2 ! ! A61 A(1,27,28) 107.4098 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 75.488 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -32.1813 estimate D2E/DX2 ! ! D3 D(6,1,2,23) -160.9158 estimate D2E/DX2 ! ! D4 D(27,1,2,3) -164.4788 estimate D2E/DX2 ! ! D5 D(27,1,2,9) 87.8519 estimate D2E/DX2 ! ! D6 D(27,1,2,23) -40.8825 estimate D2E/DX2 ! ! D7 D(29,1,2,3) -45.189 estimate D2E/DX2 ! ! D8 D(29,1,2,9) -152.8582 estimate D2E/DX2 ! ! D9 D(29,1,2,23) 78.4073 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -3.8399 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -124.1882 estimate D2E/DX2 ! ! D12 D(2,1,6,8) 115.6594 estimate D2E/DX2 ! ! D13 D(27,1,6,5) -124.5605 estimate D2E/DX2 ! ! D14 D(27,1,6,7) 115.0911 estimate D2E/DX2 ! ! D15 D(27,1,6,8) -5.0612 estimate D2E/DX2 ! ! D16 D(29,1,6,5) 116.8965 estimate D2E/DX2 ! ! D17 D(29,1,6,7) -3.4518 estimate D2E/DX2 ! ! D18 D(29,1,6,8) -123.6042 estimate D2E/DX2 ! ! D19 D(2,1,27,28) 166.8277 estimate D2E/DX2 ! ! D20 D(6,1,27,28) -78.2497 estimate D2E/DX2 ! ! D21 D(29,1,27,28) 43.938 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -71.9288 estimate D2E/DX2 ! ! D23 D(1,2,3,21) 49.2445 estimate D2E/DX2 ! ! D24 D(1,2,3,22) 168.3809 estimate D2E/DX2 ! ! D25 D(9,2,3,4) 37.1691 estimate D2E/DX2 ! ! D26 D(9,2,3,21) 158.3425 estimate D2E/DX2 ! ! D27 D(9,2,3,22) -82.5212 estimate D2E/DX2 ! ! D28 D(23,2,3,4) 163.2942 estimate D2E/DX2 ! ! D29 D(23,2,3,21) -75.5325 estimate D2E/DX2 ! ! D30 D(23,2,3,22) 43.6039 estimate D2E/DX2 ! ! D31 D(1,2,9,5) 52.9736 estimate D2E/DX2 ! ! D32 D(1,2,9,10) -64.7709 estimate D2E/DX2 ! ! D33 D(1,2,9,14) 170.6143 estimate D2E/DX2 ! ! D34 D(3,2,9,5) -56.0839 estimate D2E/DX2 ! ! D35 D(3,2,9,10) -173.8284 estimate D2E/DX2 ! ! D36 D(3,2,9,14) 61.5568 estimate D2E/DX2 ! ! D37 D(23,2,9,5) -179.5916 estimate D2E/DX2 ! ! D38 D(23,2,9,10) 62.6639 estimate D2E/DX2 ! ! D39 D(23,2,9,14) -61.951 estimate D2E/DX2 ! ! D40 D(1,2,23,24) 63.1535 estimate D2E/DX2 ! ! D41 D(1,2,23,25) -176.7153 estimate D2E/DX2 ! ! D42 D(1,2,23,26) -56.9806 estimate D2E/DX2 ! ! D43 D(3,2,23,24) -177.6199 estimate D2E/DX2 ! ! D44 D(3,2,23,25) -57.4887 estimate D2E/DX2 ! ! D45 D(3,2,23,26) 62.246 estimate D2E/DX2 ! ! D46 D(9,2,23,24) -59.3402 estimate D2E/DX2 ! ! D47 D(9,2,23,25) 60.791 estimate D2E/DX2 ! ! D48 D(9,2,23,26) -179.4743 estimate D2E/DX2 ! ! D49 D(2,3,4,5) -1.0636 estimate D2E/DX2 ! ! D50 D(2,3,4,19) 119.5729 estimate D2E/DX2 ! ! D51 D(2,3,4,20) -120.2705 estimate D2E/DX2 ! ! D52 D(21,3,4,5) -122.3485 estimate D2E/DX2 ! ! D53 D(21,3,4,19) -1.712 estimate D2E/DX2 ! ! D54 D(21,3,4,20) 118.4446 estimate D2E/DX2 ! ! D55 D(22,3,4,5) 118.7076 estimate D2E/DX2 ! ! D56 D(22,3,4,19) -120.6559 estimate D2E/DX2 ! ! D57 D(22,3,4,20) -0.4993 estimate D2E/DX2 ! ! D58 D(3,4,5,6) 73.7538 estimate D2E/DX2 ! ! D59 D(3,4,5,9) -35.6077 estimate D2E/DX2 ! ! D60 D(3,4,5,18) -160.7288 estimate D2E/DX2 ! ! D61 D(19,4,5,6) -47.0481 estimate D2E/DX2 ! ! D62 D(19,4,5,9) -156.4096 estimate D2E/DX2 ! ! D63 D(19,4,5,18) 78.4694 estimate D2E/DX2 ! ! D64 D(20,4,5,6) -166.6684 estimate D2E/DX2 ! ! D65 D(20,4,5,9) 83.9701 estimate D2E/DX2 ! ! D66 D(20,4,5,18) -41.151 estimate D2E/DX2 ! ! D67 D(4,5,6,1) -70.2397 estimate D2E/DX2 ! ! D68 D(4,5,6,7) 50.188 estimate D2E/DX2 ! ! D69 D(4,5,6,8) 169.5189 estimate D2E/DX2 ! ! D70 D(9,5,6,1) 38.9403 estimate D2E/DX2 ! ! D71 D(9,5,6,7) 159.368 estimate D2E/DX2 ! ! D72 D(9,5,6,8) -81.3011 estimate D2E/DX2 ! ! D73 D(18,5,6,1) 164.1754 estimate D2E/DX2 ! ! D74 D(18,5,6,7) -75.397 estimate D2E/DX2 ! ! D75 D(18,5,6,8) 43.934 estimate D2E/DX2 ! ! D76 D(4,5,9,2) 55.8185 estimate D2E/DX2 ! ! D77 D(4,5,9,10) 175.7503 estimate D2E/DX2 ! ! D78 D(4,5,9,14) -62.9475 estimate D2E/DX2 ! ! D79 D(6,5,9,2) -55.6746 estimate D2E/DX2 ! ! D80 D(6,5,9,10) 64.2572 estimate D2E/DX2 ! ! D81 D(6,5,9,14) -174.4406 estimate D2E/DX2 ! ! D82 D(18,5,9,2) -179.9516 estimate D2E/DX2 ! ! D83 D(18,5,9,10) -60.0198 estimate D2E/DX2 ! ! D84 D(18,5,9,14) 61.2824 estimate D2E/DX2 ! ! D85 D(2,9,10,11) 172.9081 estimate D2E/DX2 ! ! D86 D(2,9,10,12) -67.9075 estimate D2E/DX2 ! ! D87 D(2,9,10,13) 53.3452 estimate D2E/DX2 ! ! D88 D(5,9,10,11) 68.4214 estimate D2E/DX2 ! ! D89 D(5,9,10,12) -172.3942 estimate D2E/DX2 ! ! D90 D(5,9,10,13) -51.1415 estimate D2E/DX2 ! ! D91 D(14,9,10,11) -57.5593 estimate D2E/DX2 ! ! D92 D(14,9,10,12) 61.6251 estimate D2E/DX2 ! ! D93 D(14,9,10,13) -177.1222 estimate D2E/DX2 ! ! D94 D(2,9,14,15) -169.0098 estimate D2E/DX2 ! ! D95 D(2,9,14,16) -48.846 estimate D2E/DX2 ! ! D96 D(2,9,14,17) 71.8352 estimate D2E/DX2 ! ! D97 D(5,9,14,15) -65.0436 estimate D2E/DX2 ! ! D98 D(5,9,14,16) 55.1202 estimate D2E/DX2 ! ! D99 D(5,9,14,17) 175.8014 estimate D2E/DX2 ! ! D100 D(10,9,14,15) 60.8302 estimate D2E/DX2 ! ! D101 D(10,9,14,16) -179.0059 estimate D2E/DX2 ! ! D102 D(10,9,14,17) -58.3248 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 1.551959 3 6 0 1.501298 0.000000 1.943479 4 6 0 1.946746 -1.430008 1.577438 5 6 0 0.638451 -2.062884 1.053282 6 6 0 0.376639 -1.455096 -0.343281 7 1 0 1.273974 -1.514864 -1.002721 8 1 0 -0.443282 -1.992791 -0.872774 9 6 0 -0.455621 -1.430295 1.944927 10 6 0 -1.892782 -1.827984 1.550145 11 1 0 -2.070331 -2.906612 1.763137 12 1 0 -2.640418 -1.242428 2.131479 13 1 0 -2.149864 -1.691898 0.480003 14 6 0 -0.327944 -1.778710 3.443817 15 1 0 -0.484592 -2.869589 3.604664 16 1 0 0.651180 -1.540269 3.909055 17 1 0 -1.094400 -1.236376 4.042489 18 1 0 0.654653 -3.179024 1.053115 19 1 0 2.756350 -1.440230 0.810395 20 1 0 2.335535 -1.982171 2.464924 21 1 0 2.085667 0.779820 1.401333 22 1 0 1.644006 0.208565 3.028954 23 6 0 -0.770285 1.159536 2.183217 24 1 0 -1.852693 1.121427 1.927625 25 1 0 -0.687673 1.142585 3.293144 26 1 0 -0.367021 2.133928 1.825639 27 8 0 -1.253501 0.348126 -0.537804 28 1 0 -1.127466 0.525757 -1.454514 29 1 0 0.729025 0.733850 -0.422092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551959 0.000000 3 C 2.455811 1.551510 0.000000 4 C 2.884970 2.415655 1.541860 0.000000 5 C 2.402605 2.216256 2.406750 1.544962 0.000000 6 C 1.541753 2.418904 2.934524 2.480933 1.545425 7 H 2.218845 3.231751 3.320630 2.667779 2.220667 8 H 2.220236 3.169707 3.960289 3.468789 2.210147 9 C 2.456843 1.551695 2.423897 2.430311 1.546672 10 C 3.054029 2.631378 3.875050 3.860194 2.590211 11 H 3.980366 3.574809 4.608411 4.283894 2.924598 12 H 3.613674 2.975110 4.328138 4.624307 3.547766 13 H 2.777560 2.938286 4.281970 4.249137 2.870711 14 C 3.889889 2.617343 2.959890 2.962968 2.594096 15 H 4.632815 3.561315 3.864949 3.477562 2.901991 16 H 4.251726 2.890046 2.637919 2.669660 2.903228 17 H 4.366698 2.988156 3.559791 3.919507 3.552640 18 H 3.412304 3.283840 3.408188 2.236845 1.116257 19 H 3.213794 3.197131 2.221103 1.115311 2.220853 20 H 3.931867 3.196441 2.212885 1.115201 2.208923 21 H 2.630943 2.231774 1.115136 2.221182 3.208822 22 H 3.452654 2.219859 1.114505 2.209857 3.173941 23 C 2.589267 1.528513 2.561657 3.801968 3.693952 24 H 2.899278 2.197998 3.536539 4.590009 4.136438 25 H 3.552913 2.193198 2.814016 4.062270 4.129239 26 H 2.832192 2.182488 2.838688 4.256379 4.384147 27 O 1.407725 2.461618 3.723825 4.228189 3.453115 28 H 1.913952 3.253687 4.328184 4.740098 4.013548 29 H 1.117217 2.228652 2.594392 3.187984 3.163329 6 7 8 9 10 6 C 0.000000 7 H 1.115187 0.000000 8 H 1.114338 1.787252 0.000000 9 C 2.434988 3.418666 2.873325 0.000000 10 C 2.978989 4.079645 2.828205 1.542544 0.000000 11 H 3.539994 4.557555 3.229611 2.195416 1.113700 12 H 3.907979 5.021942 3.796839 2.200781 1.113457 13 H 2.667787 3.735301 2.198400 2.254973 1.108970 14 C 3.865654 4.733652 4.323436 1.544139 2.457060 15 H 4.281212 5.114277 4.562667 2.197074 2.699813 16 H 4.262041 4.951168 4.926309 2.257189 3.481233 17 H 4.631066 5.580403 5.015569 2.201229 2.683131 18 H 2.235876 2.716514 2.514292 2.255236 2.926051 19 H 2.644657 2.343160 3.657325 3.406467 4.723559 20 H 3.464260 3.656481 4.343060 2.892320 4.328886 21 H 3.310484 3.421096 4.387997 3.411487 4.759290 22 H 3.968117 4.400175 4.942289 2.875658 4.340884 23 C 3.812470 4.634826 4.402633 2.619737 3.253621 24 H 4.094558 5.031203 4.418940 2.909192 2.973739 25 H 4.593940 5.418906 5.219691 2.913974 3.648919 26 H 4.258913 4.899609 4.931233 3.567319 4.254479 27 O 2.438607 3.174115 2.499710 3.156477 3.082801 28 H 2.724142 3.183577 2.673875 3.979160 3.892785 29 H 2.218529 2.385542 3.001997 3.419018 4.162520 11 12 13 14 15 11 H 0.000000 12 H 1.797271 0.000000 13 H 1.768697 1.780461 0.000000 14 C 2.670723 2.712447 3.480104 0.000000 15 H 2.430465 3.076608 3.731433 1.113745 0.000000 16 H 3.725384 3.752747 4.430264 1.109948 1.774747 17 H 2.989578 2.458082 3.743369 1.113548 1.797482 18 H 2.829113 3.971243 3.225728 2.939700 2.811411 19 H 5.133697 5.559631 4.923762 4.069687 4.511619 20 H 4.556177 5.041678 4.913550 2.844952 3.168538 21 H 5.567136 5.192156 4.989786 4.067350 4.977859 22 H 5.010281 4.611630 4.949986 2.830187 3.786476 23 C 4.289539 3.044586 3.596506 3.227703 4.282053 24 H 4.037267 2.499975 3.177849 3.610332 4.540085 25 H 4.544079 3.294080 4.252770 2.947214 4.029370 26 H 5.320922 4.081869 4.430148 4.234237 5.311679 27 O 4.068766 3.402715 2.449713 4.607970 5.301410 28 H 4.798273 4.274909 3.115388 5.472061 6.126740 29 H 5.085723 4.666856 3.871179 4.730263 5.538267 16 17 18 19 20 16 H 0.000000 17 H 1.776853 0.000000 18 H 3.292708 3.971073 0.000000 19 H 3.747458 5.031527 2.738511 0.000000 20 H 2.262265 3.848295 2.500205 1.791159 0.000000 21 H 3.705298 4.599302 4.223920 2.393250 2.970228 22 H 2.195153 3.257910 4.044566 2.979570 2.365516 23 C 3.505428 3.049973 4.704326 4.591359 4.426715 24 H 4.156931 3.256822 5.054249 5.390136 5.240446 25 H 3.060977 2.527132 5.049343 4.969534 4.426041 26 H 4.344776 4.099080 5.465169 4.853944 4.965357 27 O 5.193111 4.849231 4.314262 4.592903 5.227603 28 H 6.016637 5.772629 4.815553 4.907030 5.800352 29 H 4.892495 5.209525 4.182385 3.218026 4.276974 21 22 23 24 25 21 H 0.000000 22 H 1.780603 0.000000 23 C 2.985296 2.729180 0.000000 24 H 3.988027 3.777982 1.112828 0.000000 25 H 3.376680 2.525652 1.113126 1.795093 0.000000 26 H 2.833607 3.033022 1.113519 1.800772 1.799764 27 O 3.885441 4.597476 2.880250 2.652426 3.953161 28 H 4.306349 5.280451 3.709763 3.509935 4.807717 29 H 2.273207 3.608716 3.035914 3.512357 3.997133 26 27 28 29 26 H 0.000000 27 O 3.092054 0.000000 28 H 3.731473 0.942229 0.000000 29 H 2.865978 2.023013 2.134422 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 -1.410156 0.540279 0.160538 2 6 0 -0.159233 -0.152159 0.764108 3 6 0 0.662054 1.003431 1.394412 4 6 0 1.213009 1.741131 0.157650 5 6 0 0.657831 0.895256 -1.009903 6 6 0 -0.851824 1.210006 -1.110970 7 1 0 -1.051997 2.306852 -1.133376 8 1 0 -1.293118 0.787292 -2.042808 9 6 0 0.700122 -0.551493 -0.464630 10 6 0 0.091354 -1.598828 -1.419582 11 1 0 0.728165 -1.715654 -2.325757 12 1 0 0.023112 -2.594245 -0.925342 13 1 0 -0.924037 -1.366258 -1.799983 14 6 0 2.120842 -1.063343 -0.142250 15 1 0 2.728624 -1.136843 -1.072640 16 1 0 2.709611 -0.433293 0.556587 17 1 0 2.081269 -2.077741 0.315375 18 1 0 1.206350 1.049929 -1.969712 19 1 0 0.872440 2.802025 0.108294 20 1 0 2.328035 1.759040 0.149252 21 1 0 0.042395 1.665138 2.043793 22 1 0 1.483546 0.619370 2.042307 23 6 0 -0.474206 -1.262040 1.766759 24 1 0 -1.026281 -2.102318 1.289756 25 1 0 0.456504 -1.681925 2.210069 26 1 0 -1.100796 -0.867605 2.598462 27 8 0 -2.435305 -0.374217 -0.146798 28 1 0 -3.218193 0.124150 -0.309621 29 1 0 -1.861948 1.282374 0.862930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3920238 1.1632407 1.0859403 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 715.9978379442 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= 7.99D-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) = -467.072252792 A.U. after 13 cycles NFock= 13 Conv=0.79D-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 -- -19.61431 -10.58600 -10.54431 -10.54268 -10.53607 Alpha occ. eigenvalues -- -10.53216 -10.53128 -10.52936 -10.52725 -10.52140 Alpha occ. eigenvalues -- -10.51952 -1.15156 -0.98196 -0.85365 -0.84400 Alpha occ. eigenvalues -- -0.82770 -0.75659 -0.74820 -0.71485 -0.68407 Alpha occ. eigenvalues -- -0.61317 -0.59649 -0.58140 -0.54497 -0.53808 Alpha occ. eigenvalues -- -0.51217 -0.49527 -0.48035 -0.46235 -0.45327 Alpha occ. eigenvalues -- -0.44969 -0.44642 -0.43615 -0.42651 -0.41801 Alpha occ. eigenvalues -- -0.39463 -0.38961 -0.38065 -0.36621 -0.36239 Alpha occ. eigenvalues -- -0.35070 -0.33523 -0.33151 Alpha virt. eigenvalues -- 0.05778 0.06690 0.08330 0.08936 0.09594 Alpha virt. eigenvalues -- 0.11446 0.12008 0.13163 0.13389 0.13850 Alpha virt. eigenvalues -- 0.14243 0.15202 0.16229 0.17495 0.17707 Alpha virt. eigenvalues -- 0.18194 0.19290 0.20324 0.20665 0.21494 Alpha virt. eigenvalues -- 0.21749 0.22228 0.22842 0.24238 0.24851 Alpha virt. eigenvalues -- 0.25405 0.27038 0.27545 0.28274 0.29253 Alpha virt. eigenvalues -- 0.31014 0.32285 0.33756 0.34688 0.36320 Alpha virt. eigenvalues -- 0.36958 0.37738 0.38722 0.39092 0.40128 Alpha virt. eigenvalues -- 0.41096 0.41705 0.44172 0.44666 0.45028 Alpha virt. eigenvalues -- 0.45849 0.46323 0.46417 0.47275 0.47949 Alpha virt. eigenvalues -- 0.48282 0.48612 0.49411 0.49751 0.50167 Alpha virt. eigenvalues -- 0.50572 0.51067 0.51312 0.51813 0.52177 Alpha virt. eigenvalues -- 0.52673 0.53175 0.53456 0.53835 0.54514 Alpha virt. eigenvalues -- 0.55014 0.55254 0.56981 0.57098 0.57717 Alpha virt. eigenvalues -- 0.58339 0.58812 0.61218 0.62122 0.63673 Alpha virt. eigenvalues -- 0.64814 0.66098 0.68610 0.68754 0.71230 Alpha virt. eigenvalues -- 0.72840 0.74025 0.74891 0.77727 0.78762 Alpha virt. eigenvalues -- 0.79548 0.80139 0.83258 0.84652 0.86148 Alpha virt. eigenvalues -- 0.86799 0.87855 0.90846 0.92231 0.92347 Alpha virt. eigenvalues -- 0.92711 0.93183 0.95029 0.96124 0.96624 Alpha virt. eigenvalues -- 0.97707 0.98293 0.98891 0.99903 1.02422 Alpha virt. eigenvalues -- 1.03156 1.03538 1.04841 1.05246 1.05736 Alpha virt. eigenvalues -- 1.06112 1.06265 1.07030 1.08615 1.09820 Alpha virt. eigenvalues -- 1.10996 1.11685 1.12040 1.12432 1.13190 Alpha virt. eigenvalues -- 1.14474 1.14991 1.15472 1.16198 1.17247 Alpha virt. eigenvalues -- 1.17739 1.18301 1.19292 1.20411 1.21191 Alpha virt. eigenvalues -- 1.21862 1.24321 1.25142 1.25201 1.26179 Alpha virt. eigenvalues -- 1.27028 1.27094 1.28207 1.28903 1.29776 Alpha virt. eigenvalues -- 1.30447 1.30627 1.31591 1.31681 1.32632 Alpha virt. eigenvalues -- 1.34696 1.34865 1.36419 1.36704 1.37001 Alpha virt. eigenvalues -- 1.38448 1.38826 1.39659 1.41982 1.42846 Alpha virt. eigenvalues -- 1.43233 1.44165 1.44958 1.46381 1.46758 Alpha virt. eigenvalues -- 1.47480 1.48432 1.49257 1.50717 1.51770 Alpha virt. eigenvalues -- 1.52404 1.54086 1.54792 1.55533 1.55749 Alpha virt. eigenvalues -- 1.56361 1.57603 1.59032 1.59684 1.61255 Alpha virt. eigenvalues -- 1.62552 1.63542 1.64699 1.66282 1.67032 Alpha virt. eigenvalues -- 1.68836 1.69983 1.72697 1.73726 1.74534 Alpha virt. eigenvalues -- 1.76014 1.78413 1.81608 1.83446 1.85435 Alpha virt. eigenvalues -- 1.87645 1.88978 1.92442 1.93144 1.99560 Alpha virt. eigenvalues -- 2.02964 2.06570 2.12876 2.15566 2.20020 Alpha virt. eigenvalues -- 2.20804 2.27460 2.28076 2.30978 2.33025 Alpha virt. eigenvalues -- 2.34890 2.37764 2.40279 2.41731 2.43796 Alpha virt. eigenvalues -- 2.45726 2.46809 2.48009 2.49305 2.51495 Alpha virt. eigenvalues -- 2.52147 2.52630 2.54311 2.54418 2.56454 Alpha virt. eigenvalues -- 2.57491 2.59024 2.59980 2.61502 2.63027 Alpha virt. eigenvalues -- 2.63219 2.63523 2.64875 2.66678 2.67091 Alpha virt. eigenvalues -- 2.68203 2.70165 2.70808 2.71425 2.71672 Alpha virt. eigenvalues -- 2.74693 2.75418 2.75850 2.77295 2.77950 Alpha virt. eigenvalues -- 2.79414 2.80756 2.81042 2.81306 2.82371 Alpha virt. eigenvalues -- 2.83221 2.84150 2.85329 2.85907 2.86441 Alpha virt. eigenvalues -- 2.87390 2.88271 2.89792 2.91489 2.92974 Alpha virt. eigenvalues -- 2.94045 2.95329 2.96066 2.97262 2.98060 Alpha virt. eigenvalues -- 2.98545 3.00301 3.00328 3.01561 3.02364 Alpha virt. eigenvalues -- 3.03599 3.03905 3.05263 3.05541 3.06244 Alpha virt. eigenvalues -- 3.06654 3.07061 3.07658 3.09077 3.09616 Alpha virt. eigenvalues -- 3.10309 3.11598 3.12329 3.12899 3.13616 Alpha virt. eigenvalues -- 3.13962 3.14166 3.16371 3.17006 3.18293 Alpha virt. eigenvalues -- 3.18730 3.19414 3.20117 3.20401 3.21536 Alpha virt. eigenvalues -- 3.22147 3.24218 3.24609 3.25660 3.26670 Alpha virt. eigenvalues -- 3.26988 3.27400 3.29341 3.30597 3.31827 Alpha virt. eigenvalues -- 3.32445 3.32779 3.33483 3.35376 3.37011 Alpha virt. eigenvalues -- 3.37414 3.38732 3.39080 3.39925 3.41098 Alpha virt. eigenvalues -- 3.42308 3.42958 3.43940 3.44245 3.45266 Alpha virt. eigenvalues -- 3.46391 3.46926 3.47251 3.48371 3.48635 Alpha virt. eigenvalues -- 3.49874 3.50004 3.50616 3.50784 3.51489 Alpha virt. eigenvalues -- 3.52119 3.53372 3.55360 3.56188 3.56709 Alpha virt. eigenvalues -- 3.58175 3.58483 3.59135 3.60100 3.61766 Alpha virt. eigenvalues -- 3.61956 3.62943 3.63154 3.64138 3.66195 Alpha virt. eigenvalues -- 3.66282 3.66939 3.68139 3.69140 3.69998 Alpha virt. eigenvalues -- 3.70994 3.71693 3.73143 3.74700 3.74941 Alpha virt. eigenvalues -- 3.75708 3.76114 3.76758 3.77763 3.79134 Alpha virt. eigenvalues -- 3.79620 3.80656 3.81416 3.82624 3.83934 Alpha virt. eigenvalues -- 3.86221 3.87169 3.88318 3.88823 3.89753 Alpha virt. eigenvalues -- 3.90776 3.91961 3.92850 3.94830 3.95945 Alpha virt. eigenvalues -- 3.97151 3.97902 3.98582 3.99197 3.99875 Alpha virt. eigenvalues -- 4.00537 4.02637 4.03392 4.04416 4.05205 Alpha virt. eigenvalues -- 4.05537 4.06419 4.07177 4.08044 4.08731 Alpha virt. eigenvalues -- 4.09522 4.10386 4.10810 4.11689 4.11874 Alpha virt. eigenvalues -- 4.12212 4.13008 4.13931 4.14867 4.15214 Alpha virt. eigenvalues -- 4.16762 4.16882 4.18396 4.19436 4.19728 Alpha virt. eigenvalues -- 4.20199 4.21472 4.22559 4.23965 4.25211 Alpha virt. eigenvalues -- 4.25792 4.26511 4.27061 4.28351 4.28869 Alpha virt. eigenvalues -- 4.30023 4.30244 4.31422 4.32668 4.32978 Alpha virt. eigenvalues -- 4.34944 4.35795 4.39945 4.40629 4.41544 Alpha virt. eigenvalues -- 4.43600 4.44241 4.45820 4.47398 4.48507 Alpha virt. eigenvalues -- 4.50397 4.52564 4.55039 4.56156 4.56524 Alpha virt. eigenvalues -- 4.59015 4.60809 4.61328 4.61968 4.63564 Alpha virt. eigenvalues -- 4.63770 4.65882 4.67062 4.68577 4.69165 Alpha virt. eigenvalues -- 4.70700 4.71541 4.72534 4.75395 4.76205 Alpha virt. eigenvalues -- 4.77243 4.77786 4.78618 4.80280 4.83057 Alpha virt. eigenvalues -- 4.83515 4.84829 4.85025 4.86827 4.87283 Alpha virt. eigenvalues -- 4.89854 4.91251 4.91392 4.93709 4.94937 Alpha virt. eigenvalues -- 4.95360 4.96088 4.97330 4.98452 4.99819 Alpha virt. eigenvalues -- 5.00406 5.00965 5.02395 5.02918 5.05140 Alpha virt. eigenvalues -- 5.08050 5.08900 5.09894 5.11133 5.11881 Alpha virt. eigenvalues -- 5.12494 5.13305 5.15303 5.15939 5.16648 Alpha virt. eigenvalues -- 5.17124 5.19412 5.21215 5.22254 5.22899 Alpha virt. eigenvalues -- 5.25429 5.28371 5.28791 5.30533 5.30922 Alpha virt. eigenvalues -- 5.32732 5.34852 5.35283 5.38721 5.39061 Alpha virt. eigenvalues -- 5.40718 5.41738 5.42920 5.45693 5.47888 Alpha virt. eigenvalues -- 5.50063 5.54523 5.59341 5.62210 5.66495 Alpha virt. eigenvalues -- 5.71618 5.79692 5.81569 5.83280 5.87488 Alpha virt. eigenvalues -- 5.88836 5.90976 5.92788 5.93112 5.93863 Alpha virt. eigenvalues -- 5.96326 6.02765 6.05073 6.08996 6.25788 Alpha virt. eigenvalues -- 6.57917 6.70162 6.75791 6.80158 6.94119 Alpha virt. eigenvalues -- 7.07948 7.31166 7.46516 10.93985 11.45345 Alpha virt. eigenvalues -- 11.84076 12.17286 12.20148 13.05320 13.29033 Alpha virt. eigenvalues -- 13.35300 13.39623 13.51623 13.63638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049201 0.196581 -0.037738 0.005356 -0.055819 0.318788 2 C 0.196581 5.546260 0.281419 -0.047727 -0.144703 -0.061046 3 C -0.037738 0.281419 5.245709 0.285678 -0.055833 0.005950 4 C 0.005356 -0.047727 0.285678 5.153210 0.306430 -0.049742 5 C -0.055819 -0.144703 -0.055833 0.306430 5.292569 0.253011 6 C 0.318788 -0.061046 0.005950 -0.049742 0.253011 5.309268 7 H -0.043476 0.010376 -0.002221 -0.009184 -0.035602 0.399292 8 H -0.035432 0.001349 -0.000550 0.007547 -0.032704 0.400012 9 C -0.036235 0.268315 -0.043208 -0.067313 0.355432 -0.088191 10 C -0.004427 -0.058814 0.009974 0.006431 -0.062523 0.005474 11 H 0.000675 0.008737 -0.000527 0.000403 -0.009192 -0.001870 12 H -0.001498 -0.008001 0.000351 -0.000645 0.010177 -0.000071 13 H -0.001429 -0.008259 0.000493 -0.000448 -0.005286 -0.003497 14 C 0.005136 -0.054721 -0.009996 -0.003612 -0.054792 0.008369 15 H -0.000466 0.009043 0.000485 -0.000918 -0.008746 0.000297 16 H 0.000125 -0.005812 0.001441 0.001624 -0.007131 -0.000122 17 H 0.000123 -0.007283 -0.000807 0.000022 0.009531 -0.000630 18 H 0.004976 0.023480 0.004897 -0.029561 0.378467 -0.025663 19 H 0.000154 0.003515 -0.041220 0.417050 -0.046886 -0.008693 20 H -0.002047 0.006049 -0.042704 0.415936 -0.044485 0.008910 21 H -0.010652 -0.045542 0.415682 -0.040045 0.008037 -0.001961 22 H 0.011191 -0.048600 0.421091 -0.042747 0.009994 -0.002655 23 C -0.055173 0.282417 -0.072707 0.009142 0.008447 0.014369 24 H -0.009066 -0.031925 0.010200 -0.000760 0.000340 0.000853 25 H 0.010868 -0.037365 -0.012033 0.000478 0.000149 -0.000441 26 H -0.007338 -0.032487 -0.007323 0.000029 -0.001118 0.000176 27 O 0.330402 -0.062604 0.002426 -0.000668 0.012488 -0.084101 28 H -0.036677 0.014807 -0.001198 0.000244 -0.001047 0.000723 29 H 0.464068 -0.082879 0.004246 -0.004293 0.012621 -0.059431 7 8 9 10 11 12 1 C -0.043476 -0.035432 -0.036235 -0.004427 0.000675 -0.001498 2 C 0.010376 0.001349 0.268315 -0.058814 0.008737 -0.008001 3 C -0.002221 -0.000550 -0.043208 0.009974 -0.000527 0.000351 4 C -0.009184 0.007547 -0.067313 0.006431 0.000403 -0.000645 5 C -0.035602 -0.032704 0.355432 -0.062523 -0.009192 0.010177 6 C 0.399292 0.400012 -0.088191 0.005474 -0.001870 -0.000071 7 H 0.562968 -0.025686 0.009742 0.000130 -0.000101 0.000039 8 H -0.025686 0.538925 -0.001696 -0.005893 0.001118 0.000003 9 C 0.009742 -0.001696 5.255963 0.328207 -0.038215 -0.032443 10 C 0.000130 -0.005893 0.328207 5.128129 0.401317 0.399075 11 H -0.000101 0.001118 -0.038215 0.401317 0.567545 -0.030916 12 H 0.000039 0.000003 -0.032443 0.399075 -0.030916 0.555700 13 H 0.000392 -0.000786 -0.031009 0.396111 -0.028250 -0.027796 14 C -0.000158 -0.000295 0.318008 -0.094652 -0.012409 -0.008680 15 H -0.000006 -0.000009 -0.032826 -0.008360 0.002223 -0.000494 16 H -0.000023 -0.000010 -0.040857 0.008884 0.000201 0.000024 17 H 0.000025 0.000009 -0.034995 -0.009266 -0.000591 0.002329 18 H -0.000891 -0.005855 -0.048410 -0.002324 0.002482 -0.000297 19 H 0.002991 0.000426 0.009277 -0.000249 -0.000001 0.000024 20 H 0.000326 -0.000383 -0.002155 -0.000150 -0.000037 0.000013 21 H -0.000065 0.000041 0.010646 -0.000246 0.000024 -0.000005 22 H 0.000092 0.000088 -0.002478 -0.000066 0.000024 -0.000019 23 C -0.000531 -0.000723 -0.074940 -0.005200 -0.000344 0.001235 24 H -0.000031 -0.000015 -0.008153 0.001680 0.000051 -0.000296 25 H 0.000020 0.000033 -0.010598 -0.000760 -0.000079 0.000196 26 H -0.000040 -0.000001 0.010538 -0.000039 0.000034 -0.000153 27 O 0.004844 0.000673 -0.005454 -0.008709 0.000627 -0.001307 28 H 0.000286 0.001645 0.000184 0.000019 -0.000045 0.000030 29 H -0.009413 0.005031 0.010106 0.000003 0.000098 -0.000102 13 14 15 16 17 18 1 C -0.001429 0.005136 -0.000466 0.000125 0.000123 0.004976 2 C -0.008259 -0.054721 0.009043 -0.005812 -0.007283 0.023480 3 C 0.000493 -0.009996 0.000485 0.001441 -0.000807 0.004897 4 C -0.000448 -0.003612 -0.000918 0.001624 0.000022 -0.029561 5 C -0.005286 -0.054792 -0.008746 -0.007131 0.009531 0.378467 6 C -0.003497 0.008369 0.000297 -0.000122 -0.000630 -0.025663 7 H 0.000392 -0.000158 -0.000006 -0.000023 0.000025 -0.000891 8 H -0.000786 -0.000295 -0.000009 -0.000010 0.000009 -0.005855 9 C -0.031009 0.318008 -0.032826 -0.040857 -0.034995 -0.048410 10 C 0.396111 -0.094652 -0.008360 0.008884 -0.009266 -0.002324 11 H -0.028250 -0.012409 0.002223 0.000201 -0.000591 0.002482 12 H -0.027796 -0.008680 -0.000494 0.000024 0.002329 -0.000297 13 H 0.534989 0.007694 0.000179 -0.000383 0.000156 -0.000834 14 C 0.007694 5.135982 0.401043 0.409568 0.400216 -0.002909 15 H 0.000179 0.401043 0.544335 -0.030464 -0.026331 0.002630 16 H -0.000383 0.409568 -0.030464 0.565194 -0.032830 0.000049 17 H 0.000156 0.400216 -0.026331 -0.032830 0.551255 -0.000334 18 H -0.000834 -0.002909 0.002630 0.000049 -0.000334 0.581710 19 H -0.000007 0.000013 -0.000064 0.000141 0.000035 -0.000099 20 H 0.000005 -0.001344 0.000397 -0.002643 0.000153 -0.005605 21 H 0.000009 0.000334 0.000029 0.000253 -0.000057 -0.000217 22 H 0.000043 -0.003382 0.000140 -0.003191 0.000411 -0.000451 23 C -0.001905 -0.000700 -0.000121 -0.000744 0.000399 -0.000161 24 H 0.000018 -0.001263 -0.000057 0.000034 0.000313 -0.000005 25 H -0.000045 0.001582 0.000031 0.000077 -0.000643 -0.000002 26 H -0.000069 -0.000204 0.000031 -0.000048 -0.000127 0.000037 27 O 0.021157 -0.000257 0.000006 -0.000003 -0.000002 -0.000331 28 H -0.000686 0.000049 -0.000002 0.000000 0.000001 0.000018 29 H 0.001171 -0.000539 0.000025 -0.000026 -0.000004 -0.000286 19 20 21 22 23 24 1 C 0.000154 -0.002047 -0.010652 0.011191 -0.055173 -0.009066 2 C 0.003515 0.006049 -0.045542 -0.048600 0.282417 -0.031925 3 C -0.041220 -0.042704 0.415682 0.421091 -0.072707 0.010200 4 C 0.417050 0.415936 -0.040045 -0.042747 0.009142 -0.000760 5 C -0.046886 -0.044485 0.008037 0.009994 0.008447 0.000340 6 C -0.008693 0.008910 -0.001961 -0.002655 0.014369 0.000853 7 H 0.002991 0.000326 -0.000065 0.000092 -0.000531 -0.000031 8 H 0.000426 -0.000383 0.000041 0.000088 -0.000723 -0.000015 9 C 0.009277 -0.002155 0.010646 -0.002478 -0.074940 -0.008153 10 C -0.000249 -0.000150 -0.000246 -0.000066 -0.005200 0.001680 11 H -0.000001 -0.000037 0.000024 0.000024 -0.000344 0.000051 12 H 0.000024 0.000013 -0.000005 -0.000019 0.001235 -0.000296 13 H -0.000007 0.000005 0.000009 0.000043 -0.001905 0.000018 14 C 0.000013 -0.001344 0.000334 -0.003382 -0.000700 -0.001263 15 H -0.000064 0.000397 0.000029 0.000140 -0.000121 -0.000057 16 H 0.000141 -0.002643 0.000253 -0.003191 -0.000744 0.000034 17 H 0.000035 0.000153 -0.000057 0.000411 0.000399 0.000313 18 H -0.000099 -0.005605 -0.000217 -0.000451 -0.000161 -0.000005 19 H 0.563137 -0.027409 -0.010721 0.004874 -0.000344 0.000030 20 H -0.027409 0.567273 0.004551 -0.014402 -0.000449 0.000029 21 H -0.010721 0.004551 0.552138 -0.028642 -0.002642 -0.000316 22 H 0.004874 -0.014402 -0.028642 0.554745 -0.009752 0.000056 23 C -0.000344 -0.000449 -0.002642 -0.009752 5.064777 0.400297 24 H 0.000030 0.000029 -0.000316 0.000056 0.400297 0.539444 25 H -0.000002 -0.000109 -0.000077 0.002918 0.408430 -0.033161 26 H -0.000033 0.000000 0.001773 -0.000458 0.399411 -0.024132 27 O -0.000012 0.000025 0.000030 -0.000188 0.007217 0.007522 28 H -0.000006 -0.000008 -0.000079 0.000041 -0.000184 -0.000795 29 H 0.000078 0.000055 0.004991 0.000709 -0.006111 0.000341 25 26 27 28 29 1 C 0.010868 -0.007338 0.330402 -0.036677 0.464068 2 C -0.037365 -0.032487 -0.062604 0.014807 -0.082879 3 C -0.012033 -0.007323 0.002426 -0.001198 0.004246 4 C 0.000478 0.000029 -0.000668 0.000244 -0.004293 5 C 0.000149 -0.001118 0.012488 -0.001047 0.012621 6 C -0.000441 0.000176 -0.084101 0.000723 -0.059431 7 H 0.000020 -0.000040 0.004844 0.000286 -0.009413 8 H 0.000033 -0.000001 0.000673 0.001645 0.005031 9 C -0.010598 0.010538 -0.005454 0.000184 0.010106 10 C -0.000760 -0.000039 -0.008709 0.000019 0.000003 11 H -0.000079 0.000034 0.000627 -0.000045 0.000098 12 H 0.000196 -0.000153 -0.001307 0.000030 -0.000102 13 H -0.000045 -0.000069 0.021157 -0.000686 0.001171 14 C 0.001582 -0.000204 -0.000257 0.000049 -0.000539 15 H 0.000031 0.000031 0.000006 -0.000002 0.000025 16 H 0.000077 -0.000048 -0.000003 0.000000 -0.000026 17 H -0.000643 -0.000127 -0.000002 0.000001 -0.000004 18 H -0.000002 0.000037 -0.000331 0.000018 -0.000286 19 H -0.000002 -0.000033 -0.000012 -0.000006 0.000078 20 H -0.000109 0.000000 0.000025 -0.000008 0.000055 21 H -0.000077 0.001773 0.000030 -0.000079 0.004991 22 H 0.002918 -0.000458 -0.000188 0.000041 0.000709 23 C 0.408430 0.399411 0.007217 -0.000184 -0.006111 24 H -0.033161 -0.024132 0.007522 -0.000795 0.000341 25 H 0.568753 -0.028669 0.000392 0.000043 -0.000287 26 H -0.028669 0.553212 0.000928 -0.000102 0.001277 27 O 0.000392 0.000928 7.867900 0.319934 -0.043514 28 H 0.000043 -0.000102 0.319934 0.467434 -0.013092 29 H -0.000287 0.001277 -0.043514 -0.013092 0.572283 Mulliken charges: 1 1 C -0.060171 2 C 0.085421 3 C -0.361980 4 C -0.311916 5 C -0.091827 6 C -0.337379 7 H 0.135905 8 H 0.153139 9 C 0.022756 10 C -0.423756 11 H 0.137017 12 H 0.143527 13 H 0.148270 14 C -0.438082 15 H 0.147971 16 H 0.136671 17 H 0.148921 18 H 0.125488 19 H 0.134001 20 H 0.140207 21 H 0.142728 22 H 0.150614 23 C -0.363405 24 H 0.148767 25 H 0.130301 26 H 0.134895 27 O -0.369421 28 H 0.248465 29 H 0.142873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082702 2 C 0.085421 3 C -0.068638 4 C -0.037707 5 C 0.033661 6 C -0.048335 9 C 0.022756 10 C 0.005058 14 C -0.004519 23 C 0.050558 27 O -0.120956 Electronic spatial extent (au): = 1532.7451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3228 Y= 1.3673 Z= -0.0655 Tot= 1.4064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1873 YY= -71.5799 ZZ= -71.2011 XY= -4.1981 XZ= 0.7273 YZ= 0.1318 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8021 YY= -1.5905 ZZ= -1.2116 XY= -4.1981 XZ= 0.7273 YZ= 0.1318 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.1960 YYY= -0.2639 ZZZ= -3.2283 XYY= -5.1426 XXY= 10.4676 XXZ= -3.2887 XZZ= -3.7482 YZZ= 0.4467 YYZ= 1.2612 XYZ= -0.5465 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -715.9122 YYYY= -688.8856 ZZZZ= -604.5524 XXXY= -21.9318 XXXZ= 16.9082 YYYX= -1.5101 YYYZ= -2.0794 ZZZX= -1.1016 ZZZY= 3.6761 XXYY= -258.4424 XXZZ= -229.9461 YYZZ= -222.6165 XXYZ= 0.6346 YYXZ= 0.6605 ZZXY= -2.5243 N-N= 7.159978379442D+02 E-N=-2.516345078823D+03 KE= 4.636419708225D+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 0.005525357 0.003329586 -0.006672590 2 6 -0.005736677 0.025794735 0.010148817 3 6 0.006769631 0.009913326 0.005697099 4 6 0.014457273 -0.012394324 0.003334142 5 6 0.007633508 -0.027188930 -0.004741113 6 6 0.009270969 -0.014224186 -0.007920416 7 1 -0.010971885 -0.000502310 0.010272258 8 1 0.008730190 0.011795451 0.007875160 9 6 0.000363390 -0.007374647 -0.003164369 10 6 -0.011567280 -0.002114795 -0.007919032 11 1 0.004137957 0.012949907 0.001145856 12 1 0.010049137 -0.007316881 -0.005840524 13 1 0.006758080 0.002735212 0.013012102 14 6 0.004433016 0.000272413 0.011067854 15 1 -0.000102448 0.013517673 -0.003918218 16 1 -0.010088004 -0.001273525 -0.008736475 17 1 0.007731341 -0.007173550 -0.008904934 18 1 -0.000100490 0.015136568 -0.000070948 19 1 -0.012255236 -0.001310069 0.010167234 20 1 -0.005270342 0.007827848 -0.012518699 21 1 -0.010593714 -0.009667057 0.006162236 22 1 -0.004575056 -0.002586304 -0.014685904 23 6 -0.006807895 0.006221780 0.000484734 24 1 0.014365230 0.000825932 0.001297843 25 1 0.000864570 -0.000722379 -0.013484928 26 1 -0.005523686 -0.011414766 0.004455477 27 8 -0.014220191 0.001695519 0.019089483 28 1 0.000026591 0.003367471 -0.018068234 29 1 -0.003303335 -0.010119697 0.012436088 ------------------------------------------------------------------- Cartesian Forces: Max 0.027188930 RMS 0.009429563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018214316 RMS 0.005325465 Search for a local minimum. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00296 0.00389 0.00658 Eigenvalues --- 0.01590 0.01766 0.02240 0.02643 0.02882 Eigenvalues --- 0.03530 0.03587 0.04097 0.04284 0.04398 Eigenvalues --- 0.04543 0.04939 0.04944 0.05019 0.05074 Eigenvalues --- 0.05251 0.05434 0.05436 0.05461 0.05571 Eigenvalues --- 0.05639 0.05930 0.06041 0.06640 0.06665 Eigenvalues --- 0.06722 0.06790 0.07615 0.07972 0.08746 Eigenvalues --- 0.09102 0.10247 0.11126 0.11606 0.13560 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16906 0.21497 0.23523 0.25035 0.25358 Eigenvalues --- 0.25637 0.27787 0.27869 0.28155 0.28161 Eigenvalues --- 0.28295 0.29561 0.31848 0.31946 0.32044 Eigenvalues --- 0.32056 0.32057 0.32062 0.32128 0.32145 Eigenvalues --- 0.32207 0.32211 0.32227 0.32230 0.32237 Eigenvalues --- 0.32271 0.32302 0.32605 0.32709 0.44364 Eigenvalues --- 0.59478 RFO step: Lambda=-2.03043772D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04126594 RMS(Int)= 0.00058839 Iteration 2 RMS(Cart)= 0.00065672 RMS(Int)= 0.00026428 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00026428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93278 -0.00881 0.00000 -0.02994 -0.03015 2.90263 R2 2.91349 0.00692 0.00000 0.02347 0.02342 2.93692 R3 2.66021 0.01352 0.00000 0.02913 0.02913 2.68935 R4 2.11123 -0.01351 0.00000 -0.03988 -0.03988 2.07136 R5 2.93193 -0.00561 0.00000 -0.01895 -0.01894 2.91299 R6 2.93228 -0.00091 0.00000 -0.00207 -0.00208 2.93019 R7 2.88847 -0.00832 0.00000 -0.02635 -0.02635 2.86212 R8 2.91369 0.00690 0.00000 0.02247 0.02246 2.93616 R9 2.10730 -0.01530 0.00000 -0.04487 -0.04487 2.06243 R10 2.10611 -0.01539 0.00000 -0.04504 -0.04504 2.06107 R11 2.91955 -0.00489 0.00000 -0.01639 -0.01640 2.90316 R12 2.10763 -0.01587 0.00000 -0.04658 -0.04658 2.06105 R13 2.10742 -0.01568 0.00000 -0.04600 -0.04600 2.06142 R14 2.92043 -0.00608 0.00000 -0.01962 -0.01945 2.90098 R15 2.92279 0.00043 0.00000 -0.00045 -0.00034 2.92244 R16 2.10942 -0.01513 0.00000 -0.04454 -0.04454 2.06488 R17 2.10740 -0.01488 0.00000 -0.04367 -0.04367 2.06373 R18 2.10579 -0.01584 0.00000 -0.04636 -0.04636 2.05943 R19 2.91499 -0.01047 0.00000 -0.03452 -0.03452 2.88047 R20 2.91800 -0.01121 0.00000 -0.03712 -0.03712 2.88088 R21 2.10459 -0.01298 0.00000 -0.03791 -0.03791 2.06668 R22 2.10413 -0.01363 0.00000 -0.03979 -0.03979 2.06434 R23 2.09565 -0.01380 0.00000 -0.03973 -0.03973 2.05592 R24 2.10467 -0.01380 0.00000 -0.04032 -0.04032 2.06435 R25 2.09750 -0.01282 0.00000 -0.03701 -0.03701 2.06048 R26 2.10430 -0.01360 0.00000 -0.03970 -0.03970 2.06460 R27 2.10294 -0.01430 0.00000 -0.04166 -0.04166 2.06128 R28 2.10350 -0.01338 0.00000 -0.03900 -0.03900 2.06450 R29 2.10425 -0.01341 0.00000 -0.03914 -0.03914 2.06510 R30 1.78055 0.01821 0.00000 0.02961 0.02961 1.81017 A1 1.79533 0.00115 0.00000 0.00883 0.00873 1.80406 A2 1.96280 -0.00514 0.00000 -0.03658 -0.03635 1.92644 A3 1.95822 -0.00332 0.00000 -0.04983 -0.04998 1.90825 A4 1.94536 0.00449 0.00000 0.03680 0.03672 1.98208 A5 1.95671 -0.00146 0.00000 -0.01043 -0.01131 1.94539 A6 1.84863 0.00402 0.00000 0.04817 0.04697 1.89560 A7 1.82590 0.00132 0.00000 0.00837 0.00777 1.83367 A8 1.82684 -0.00329 0.00000 -0.03296 -0.03290 1.79394 A9 1.99653 -0.00126 0.00000 -0.00735 -0.00721 1.98932 A10 1.79283 -0.00406 0.00000 -0.02511 -0.02545 1.76738 A11 1.96429 0.00210 0.00000 0.02560 0.02570 1.98999 A12 2.03386 0.00445 0.00000 0.02593 0.02584 2.05970 A13 1.79225 0.00382 0.00000 0.02446 0.02449 1.81673 A14 1.96534 -0.00287 0.00000 -0.02218 -0.02230 1.94304 A15 1.94946 -0.00241 0.00000 -0.02356 -0.02388 1.92558 A16 1.96250 0.00012 0.00000 0.01040 0.01048 1.97298 A17 1.94742 -0.00029 0.00000 0.00211 0.00246 1.94988 A18 1.84995 0.00147 0.00000 0.00783 0.00737 1.85732 A19 1.78833 -0.00130 0.00000 0.00278 0.00266 1.79099 A20 1.96220 0.00106 0.00000 0.00564 0.00578 1.96798 A21 1.95088 0.00059 0.00000 0.00311 0.00300 1.95388 A22 1.95802 -0.00093 0.00000 -0.01590 -0.01601 1.94201 A23 1.94163 0.00085 0.00000 0.00479 0.00497 1.94660 A24 1.86471 -0.00025 0.00000 -0.00037 -0.00041 1.86430 A25 1.86392 0.00162 0.00000 0.00244 0.00182 1.86574 A26 1.80892 -0.00197 0.00000 -0.02064 -0.02072 1.78820 A27 1.97943 0.00020 0.00000 0.01165 0.01162 1.99105 A28 1.81344 -0.00453 0.00000 -0.03332 -0.03350 1.77994 A29 1.97748 0.00153 0.00000 0.01612 0.01615 1.99363 A30 2.00348 0.00255 0.00000 0.01714 0.01731 2.02079 A31 1.78376 0.00175 0.00000 0.02013 0.02007 1.80383 A32 1.95931 0.00161 0.00000 0.01581 0.01570 1.97501 A33 1.96216 -0.00431 0.00000 -0.04484 -0.04461 1.91756 A34 1.95732 -0.00157 0.00000 -0.01113 -0.01116 1.94616 A35 1.94365 0.00102 0.00000 0.00714 0.00712 1.95077 A36 1.86003 0.00138 0.00000 0.01172 0.01180 1.87183 A37 1.59410 0.00594 0.00000 0.04588 0.04608 1.64017 A38 2.03353 -0.00443 0.00000 -0.03165 -0.03179 2.00174 A39 2.01477 -0.00297 0.00000 -0.02386 -0.02379 1.99099 A40 1.98893 -0.00175 0.00000 -0.00302 -0.00263 1.98630 A41 1.99196 -0.00360 0.00000 -0.01566 -0.01548 1.97648 A42 1.84138 0.00580 0.00000 0.02548 0.02505 1.86643 A43 1.92760 -0.00276 0.00000 -0.01272 -0.01276 1.91483 A44 1.93519 -0.00044 0.00000 -0.00705 -0.00723 1.92796 A45 2.01675 -0.00555 0.00000 -0.02866 -0.02878 1.98797 A46 1.87804 0.00097 0.00000 0.00113 0.00103 1.87907 A47 1.84050 0.00584 0.00000 0.04056 0.04058 1.88107 A48 1.85837 0.00272 0.00000 0.01095 0.01072 1.86909 A49 1.92790 -0.00192 0.00000 -0.01184 -0.01193 1.91597 A50 2.01677 -0.00428 0.00000 -0.02152 -0.02157 1.99520 A51 1.93378 -0.00109 0.00000 -0.00704 -0.00711 1.92667 A52 1.84829 0.00375 0.00000 0.02271 0.02263 1.87093 A53 1.87820 0.00084 0.00000 0.00019 0.00009 1.87829 A54 1.85168 0.00334 0.00000 0.02075 0.02071 1.87239 A55 1.94909 -0.00088 0.00000 -0.00434 -0.00433 1.94476 A56 1.94212 -0.00241 0.00000 -0.01225 -0.01225 1.92987 A57 1.92698 0.00131 0.00000 0.00562 0.00563 1.93260 A58 1.87621 0.00228 0.00000 0.01570 0.01570 1.89191 A59 1.88437 -0.00058 0.00000 -0.00531 -0.00530 1.87907 A60 1.88247 0.00039 0.00000 0.00110 0.00111 1.88358 A61 1.87465 0.00424 0.00000 0.02351 0.02351 1.89816 D1 1.31751 -0.00451 0.00000 -0.04528 -0.04520 1.27231 D2 -0.56167 0.00063 0.00000 -0.00905 -0.00862 -0.57029 D3 -2.80851 -0.00169 0.00000 -0.01158 -0.01160 -2.82010 D4 -2.87070 -0.00103 0.00000 -0.01438 -0.01479 -2.88549 D5 1.53331 0.00410 0.00000 0.02185 0.02178 1.55509 D6 -0.71353 0.00179 0.00000 0.01932 0.01881 -0.69472 D7 -0.78870 -0.00179 0.00000 -0.01293 -0.01264 -0.80134 D8 -2.66788 0.00335 0.00000 0.02331 0.02394 -2.64394 D9 1.36847 0.00103 0.00000 0.02077 0.02097 1.38943 D10 -0.06702 0.00079 0.00000 0.02389 0.02448 -0.04254 D11 -2.16749 0.00082 0.00000 0.01725 0.01741 -2.15009 D12 2.01864 0.00097 0.00000 0.02275 0.02297 2.04160 D13 -2.17399 0.00396 0.00000 0.04363 0.04388 -2.13011 D14 2.00872 0.00399 0.00000 0.03698 0.03681 2.04553 D15 -0.08833 0.00413 0.00000 0.04248 0.04237 -0.04597 D16 2.04023 -0.00321 0.00000 -0.03545 -0.03503 2.00520 D17 -0.06025 -0.00318 0.00000 -0.04209 -0.04210 -0.10235 D18 -2.15730 -0.00303 0.00000 -0.03660 -0.03654 -2.19384 D19 2.91169 -0.00154 0.00000 -0.01194 -0.01214 2.89955 D20 -1.36571 -0.00045 0.00000 -0.00028 -0.00149 -1.36721 D21 0.76686 0.00298 0.00000 0.03949 0.04090 0.80776 D22 -1.25539 0.00157 0.00000 0.00663 0.00695 -1.24844 D23 0.85948 0.00262 0.00000 0.02292 0.02296 0.88244 D24 2.93880 0.00085 0.00000 0.00125 0.00168 2.94048 D25 0.64872 -0.00299 0.00000 -0.03525 -0.03500 0.61372 D26 2.76360 -0.00195 0.00000 -0.01897 -0.01900 2.74460 D27 -1.44027 -0.00371 0.00000 -0.04063 -0.04028 -1.48055 D28 2.85002 0.00095 0.00000 -0.00551 -0.00563 2.84439 D29 -1.31829 0.00199 0.00000 0.01078 0.01038 -1.30791 D30 0.76103 0.00023 0.00000 -0.01089 -0.01090 0.75013 D31 0.92456 0.00085 0.00000 0.01125 0.01145 0.93601 D32 -1.13047 0.00073 0.00000 -0.00255 -0.00189 -1.13236 D33 2.97778 -0.00081 0.00000 0.01201 0.01191 2.98969 D34 -0.97885 0.00194 0.00000 0.02193 0.02162 -0.95723 D35 -3.03388 0.00181 0.00000 0.00813 0.00828 -3.02560 D36 1.07437 0.00027 0.00000 0.02269 0.02209 1.09645 D37 -3.13447 -0.00037 0.00000 -0.00736 -0.00743 3.14129 D38 1.09369 -0.00049 0.00000 -0.02116 -0.02077 1.07292 D39 -1.08125 -0.00203 0.00000 -0.00660 -0.00696 -1.08821 D40 1.10224 -0.00192 0.00000 -0.02821 -0.02815 1.07409 D41 -3.08426 -0.00127 0.00000 -0.01956 -0.01949 -3.10375 D42 -0.99450 -0.00149 0.00000 -0.02244 -0.02237 -1.01687 D43 -3.10005 0.00049 0.00000 -0.00329 -0.00357 -3.10362 D44 -1.00337 0.00113 0.00000 0.00536 0.00509 -0.99828 D45 1.08640 0.00092 0.00000 0.00248 0.00220 1.08860 D46 -1.03568 0.00000 0.00000 0.00247 0.00267 -1.03301 D47 1.06100 0.00065 0.00000 0.01112 0.01133 1.07233 D48 -3.13242 0.00043 0.00000 0.00824 0.00845 -3.12397 D49 -0.01856 0.00056 0.00000 0.01483 0.01516 -0.00340 D50 2.08694 -0.00081 0.00000 0.00040 0.00058 2.08752 D51 -2.09912 0.00003 0.00000 0.00609 0.00629 -2.09282 D52 -2.13538 0.00156 0.00000 0.02089 0.02101 -2.11437 D53 -0.02988 0.00020 0.00000 0.00646 0.00643 -0.02345 D54 2.06725 0.00103 0.00000 0.01215 0.01214 2.07939 D55 2.07184 -0.00020 0.00000 0.00235 0.00253 2.07437 D56 -2.10584 -0.00156 0.00000 -0.01208 -0.01206 -2.11790 D57 -0.00871 -0.00073 0.00000 -0.00639 -0.00634 -0.01506 D58 1.28725 -0.00332 0.00000 -0.03592 -0.03584 1.25141 D59 -0.62147 0.00189 0.00000 0.00841 0.00855 -0.61292 D60 -2.80525 -0.00001 0.00000 -0.00547 -0.00534 -2.81059 D61 -0.82114 -0.00333 0.00000 -0.03637 -0.03633 -0.85747 D62 -2.72986 0.00189 0.00000 0.00797 0.00806 -2.72180 D63 1.36955 -0.00002 0.00000 -0.00592 -0.00584 1.36371 D64 -2.90891 -0.00297 0.00000 -0.02841 -0.02839 -2.93730 D65 1.46555 0.00225 0.00000 0.01593 0.01601 1.48156 D66 -0.71822 0.00034 0.00000 0.00204 0.00211 -0.71611 D67 -1.22591 0.00018 0.00000 -0.00245 -0.00223 -1.22815 D68 0.87595 0.00236 0.00000 0.02290 0.02294 0.89889 D69 2.95866 0.00375 0.00000 0.03520 0.03525 2.99392 D70 0.67964 -0.00324 0.00000 -0.03792 -0.03760 0.64204 D71 2.78150 -0.00106 0.00000 -0.01257 -0.01242 2.76907 D72 -1.41897 0.00033 0.00000 -0.00028 -0.00011 -1.41909 D73 2.86540 -0.00232 0.00000 -0.03017 -0.03003 2.83537 D74 -1.31593 -0.00014 0.00000 -0.00482 -0.00485 -1.32078 D75 0.76679 0.00125 0.00000 0.00748 0.00746 0.77425 D76 0.97422 0.00021 0.00000 -0.00557 -0.00544 0.96878 D77 3.06742 -0.00217 0.00000 -0.01805 -0.01766 3.04976 D78 -1.09864 0.00143 0.00000 0.00160 0.00179 -1.09685 D79 -0.97171 0.00078 0.00000 0.01118 0.01083 -0.96088 D80 1.12150 -0.00160 0.00000 -0.00130 -0.00140 1.12010 D81 -3.04456 0.00200 0.00000 0.01835 0.01805 -3.02651 D82 -3.14075 0.00058 0.00000 0.00456 0.00453 -3.13622 D83 -1.04754 -0.00180 0.00000 -0.00792 -0.00769 -1.05524 D84 1.06958 0.00180 0.00000 0.01173 0.01175 1.08133 D85 3.01782 0.00266 0.00000 0.02526 0.02531 3.04313 D86 -1.18521 0.00181 0.00000 0.01395 0.01400 -1.17121 D87 0.93105 0.00099 0.00000 0.00184 0.00198 0.93303 D88 1.19418 -0.00113 0.00000 -0.01217 -0.01215 1.18203 D89 -3.00885 -0.00198 0.00000 -0.02348 -0.02346 -3.03230 D90 -0.89259 -0.00280 0.00000 -0.03559 -0.03548 -0.92807 D91 -1.00460 0.00029 0.00000 -0.00923 -0.00939 -1.01399 D92 1.07556 -0.00056 0.00000 -0.02054 -0.02070 1.05486 D93 -3.09137 -0.00138 0.00000 -0.03266 -0.03273 -3.12409 D94 -2.94978 -0.00270 0.00000 -0.03025 -0.03044 -2.98022 D95 -0.85252 -0.00229 0.00000 -0.02474 -0.02493 -0.87746 D96 1.25376 -0.00182 0.00000 -0.01837 -0.01859 1.23517 D97 -1.13523 0.00084 0.00000 0.00385 0.00391 -1.13132 D98 0.96203 0.00125 0.00000 0.00936 0.00942 0.97145 D99 3.06831 0.00172 0.00000 0.01573 0.01576 3.08408 D100 1.06169 0.00056 0.00000 0.00875 0.00891 1.07059 D101 -3.12424 0.00098 0.00000 0.01425 0.01442 -3.10982 D102 -1.01796 0.00145 0.00000 0.02062 0.02076 -0.99720 Item Value Threshold Converged? Maximum Force 0.018214 0.000450 NO RMS Force 0.005325 0.000300 NO Maximum Displacement 0.218800 0.001800 NO RMS Displacement 0.041336 0.001200 NO Predicted change in Energy=-1.125818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021060 -0.014152 0.025188 2 6 0 -0.004542 0.008205 1.560941 3 6 0 1.487908 -0.016445 1.945875 4 6 0 1.944179 -1.460666 1.599215 5 6 0 0.655467 -2.099159 1.059108 6 6 0 0.390246 -1.473229 -0.317303 7 1 0 1.271191 -1.531509 -0.960091 8 1 0 -0.424373 -1.974851 -0.839266 9 6 0 -0.436319 -1.434660 1.929783 10 6 0 -1.857984 -1.798806 1.517853 11 1 0 -2.042344 -2.856811 1.724440 12 1 0 -2.582833 -1.217676 2.092505 13 1 0 -2.070410 -1.623958 0.465271 14 6 0 -0.305706 -1.762977 3.412764 15 1 0 -0.467846 -2.831722 3.570406 16 1 0 0.665540 -1.517347 3.843153 17 1 0 -1.061712 -1.225183 3.989720 18 1 0 0.664782 -3.191807 1.060508 19 1 0 2.739925 -1.484214 0.853709 20 1 0 2.317233 -1.991905 2.475905 21 1 0 2.049258 0.749588 1.408091 22 1 0 1.608958 0.201154 3.007740 23 6 0 -0.778856 1.159578 2.168143 24 1 0 -1.835202 1.114773 1.899947 25 1 0 -0.698737 1.143937 3.257576 26 1 0 -0.387666 2.117249 1.815917 27 8 0 -1.309750 0.342894 -0.461765 28 1 0 -1.243251 0.533549 -1.398141 29 1 0 0.709554 0.708516 -0.356155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536004 0.000000 3 C 2.442545 1.541489 0.000000 4 C 2.903812 2.440606 1.553747 0.000000 5 C 2.423619 2.264604 2.411848 1.536284 0.000000 6 C 1.554149 2.424521 2.906726 2.467368 1.535134 7 H 2.223299 3.217734 3.284360 2.647258 2.185980 8 H 2.180431 3.141617 3.905020 3.438112 2.187540 9 C 2.412004 1.550592 2.390448 2.403481 1.546489 10 C 2.964342 2.588898 3.815102 3.818036 2.572566 11 H 3.879917 3.519615 4.536451 4.225786 2.880084 12 H 3.504989 2.903950 4.246809 4.560286 3.511624 13 H 2.642912 2.851711 4.175872 4.174855 2.829993 14 C 3.822967 2.580123 2.901583 2.905570 2.564482 15 H 4.550482 3.509671 3.793397 3.403418 2.846945 16 H 4.160273 2.825741 2.555124 2.583291 2.844208 17 H 4.273998 2.921955 3.484094 3.847772 3.507281 18 H 3.411708 3.307340 3.397695 2.218988 1.092688 19 H 3.235825 3.203059 2.216916 1.090662 2.182959 20 H 3.922388 3.198162 2.207069 1.090857 2.186386 21 H 2.604215 2.188860 1.091390 2.220989 3.190581 22 H 3.405720 2.175739 1.090669 2.204079 3.161922 23 C 2.558155 1.514569 2.563328 3.821554 3.729157 24 H 2.842588 2.165811 3.510673 4.583344 4.152084 25 H 3.499821 2.156471 2.801511 4.064373 4.145456 26 H 2.807842 2.158672 2.843821 4.276206 4.408966 27 O 1.423141 2.430417 3.708470 4.253060 3.484072 28 H 1.954378 3.250623 4.352489 4.808403 4.071161 29 H 1.096115 2.162319 2.535891 3.170666 3.144668 6 7 8 9 10 6 C 0.000000 7 H 1.092080 0.000000 8 H 1.089805 1.756727 0.000000 9 C 2.394596 3.358026 2.821272 0.000000 10 C 2.920331 4.000424 2.764460 1.524277 0.000000 11 H 3.464174 4.465719 3.157257 2.154993 1.093637 12 H 3.835580 4.926493 3.718540 2.163580 1.092402 13 H 2.586497 3.634075 2.129408 2.202471 1.087945 14 C 3.805483 4.654250 4.258959 1.524495 2.449804 15 H 4.206673 5.023963 4.492363 2.155092 2.685587 16 H 4.169787 4.841298 4.829314 2.209506 3.443024 17 H 4.551939 5.480593 4.928215 2.162947 2.659552 18 H 2.219739 2.684612 2.505271 2.248472 2.917870 19 H 2.625334 2.334370 3.622109 3.353940 4.656267 20 H 3.432829 3.621082 4.301983 2.861961 4.288076 21 H 3.266531 3.378916 4.311848 3.349806 4.666144 22 H 3.917235 4.342797 4.865068 2.832144 4.270748 23 C 3.804723 4.607656 4.358304 2.627588 3.215499 24 H 4.070205 4.983202 4.363428 2.908156 2.938615 25 H 4.562368 5.369110 5.156183 2.912227 3.609741 26 H 4.248212 4.875598 4.878178 3.554067 4.193586 27 O 2.491819 3.228464 2.509650 3.105170 2.967545 28 H 2.804226 3.283104 2.697215 3.949691 3.784282 29 H 2.205330 2.387025 2.952905 3.336426 4.048557 11 12 13 14 15 11 H 0.000000 12 H 1.764756 0.000000 13 H 1.762447 1.753720 0.000000 14 C 2.657598 2.688074 3.438200 0.000000 15 H 2.426369 3.043437 3.697129 1.092409 0.000000 16 H 3.689952 3.702229 4.348204 1.090361 1.756855 17 H 2.958943 2.431725 3.687577 1.092541 1.763369 18 H 2.807411 3.938173 3.208384 2.918306 2.777066 19 H 5.050969 5.471508 4.828015 3.987773 4.414296 20 H 4.507624 4.975648 4.840397 2.794624 3.108037 21 H 5.463277 5.078860 4.847091 3.984665 4.882336 22 H 4.932547 4.519053 4.830417 2.772687 3.718608 23 C 4.233753 2.985196 3.509411 3.211585 4.241880 24 H 3.980854 2.456899 3.100688 3.592968 4.498325 25 H 4.490187 3.237966 4.164096 2.937466 3.994627 26 H 5.242862 4.002122 4.318854 4.196760 5.251379 27 O 3.943894 3.252755 2.303586 4.522696 5.200519 28 H 4.677991 4.128665 2.968389 5.412747 6.050848 29 H 4.961187 4.532765 3.720669 4.619933 5.416404 16 17 18 19 20 16 H 0.000000 17 H 1.757909 0.000000 18 H 3.247604 3.927935 0.000000 19 H 3.638811 4.934988 2.695340 0.000000 20 H 2.196057 3.781107 2.484695 1.751552 0.000000 21 H 3.603220 4.499185 4.191919 2.402963 2.954289 22 H 2.131008 3.182955 4.024346 2.959628 2.365166 23 C 3.472444 3.014172 4.716513 4.593385 4.428581 24 H 4.117987 3.231227 5.049872 5.364805 5.217844 25 H 3.047390 2.506096 5.048264 4.950773 4.420475 26 H 4.292926 4.043712 5.464829 4.866025 4.963589 27 O 5.088673 4.726109 4.325529 4.633429 5.218832 28 H 5.943132 5.670549 4.854257 5.000788 5.836368 29 H 4.752956 5.075746 4.149874 3.224010 4.230540 21 22 23 24 25 21 H 0.000000 22 H 1.747433 0.000000 23 C 2.957026 2.706502 0.000000 24 H 3.932469 3.731507 1.090781 0.000000 25 H 3.335804 2.505338 1.092487 1.770751 0.000000 26 H 2.824078 3.013034 1.092806 1.762776 1.767055 27 O 3.865838 4.536124 2.804504 2.539602 3.853376 28 H 4.331538 5.259027 3.650473 3.400825 4.727025 29 H 2.215639 3.518826 2.964945 3.425028 3.902810 26 27 28 29 26 H 0.000000 27 O 3.030909 0.000000 28 H 3.683788 0.957899 0.000000 29 H 2.811816 2.054853 2.220314 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 -1.315418 0.681783 0.210593 2 6 0 -0.196521 -0.220683 0.751824 3 6 0 0.768402 0.732885 1.483820 4 6 0 1.461103 1.522383 0.338835 5 6 0 0.814582 0.924396 -0.919969 6 6 0 -0.632256 1.435601 -0.964323 7 1 0 -0.676400 2.521901 -0.861172 8 1 0 -1.122656 1.179988 -1.903388 9 6 0 0.619511 -0.557473 -0.522931 10 6 0 -0.133826 -1.378987 -1.562651 11 1 0 0.477281 -1.483595 -2.463566 12 1 0 -0.337642 -2.382446 -1.182031 13 1 0 -1.088677 -0.948645 -1.857081 14 6 0 1.931052 -1.284278 -0.247793 15 1 0 2.521868 -1.340613 -1.164919 16 1 0 2.556253 -0.811023 0.509862 17 1 0 1.737153 -2.307003 0.083994 18 1 0 1.380483 1.099919 -1.838074 19 1 0 1.285734 2.597045 0.401233 20 1 0 2.542421 1.378447 0.340465 21 1 0 0.234394 1.376995 2.184598 22 1 0 1.487588 0.164186 2.074508 23 6 0 -0.691389 -1.370728 1.604128 24 1 0 -1.339297 -2.038557 1.034899 25 1 0 0.149243 -1.952042 1.990053 26 1 0 -1.264538 -1.000807 2.457876 27 8 0 -2.433923 -0.101732 -0.189880 28 1 0 -3.186548 0.477377 -0.315415 29 1 0 -1.636705 1.373334 0.997993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4227565 1.1803915 1.1065916 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 722.0985728033 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= 7.71D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567382/Gau-28575.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996113 -0.057029 0.004249 0.067002 Ang= -10.11 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) = -467.082280315 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 0.000823034 0.000619966 -0.004172447 2 6 0.000431580 0.002844512 0.002687706 3 6 0.002884034 0.000551603 0.000152575 4 6 0.002175932 -0.000325653 0.000175000 5 6 -0.000365393 0.000423129 0.000153857 6 6 0.002112324 -0.001533796 -0.002797187 7 1 -0.000727386 0.001402026 0.000521787 8 1 -0.000324190 0.001365533 0.000387387 9 6 -0.001535982 -0.004301644 0.000990442 10 6 -0.004085727 -0.002632981 -0.003300432 11 1 0.000166378 0.000735292 0.001078152 12 1 0.000626235 -0.000492926 0.000290863 13 1 0.000615215 0.000775094 0.002683857 14 6 0.001562031 0.000334096 0.004559109 15 1 -0.000800488 0.000474803 0.000041427 16 1 -0.001440868 -0.000147842 -0.001272252 17 1 -0.000060089 -0.000698876 -0.000534520 18 1 -0.000968346 0.002070202 0.000130509 19 1 -0.000451154 0.000584702 0.000354529 20 1 -0.000769633 0.001348266 -0.000413271 21 1 -0.000153532 -0.000767580 -0.000530667 22 1 -0.000295983 -0.000524104 -0.000865375 23 6 -0.001532272 -0.001077993 0.001052877 24 1 0.001380957 -0.000001218 -0.000603503 25 1 0.000473057 0.000086466 -0.000380266 26 1 -0.000005109 -0.000729376 0.000072433 27 8 0.000939988 0.000443794 0.000686587 28 1 0.000323509 -0.000271109 -0.001377003 29 1 -0.000998122 -0.000554383 0.000227827 ------------------------------------------------------------------- Cartesian Forces: Max 0.004559109 RMS 0.001463457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004156424 RMS 0.000877108 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= -1.00D-02 DEPred=-1.13D-02 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 5.0454D-01 9.8859D-01 Trust test= 8.91D-01 RLast= 3.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00293 0.00389 0.00646 Eigenvalues --- 0.01589 0.01702 0.02203 0.02619 0.02928 Eigenvalues --- 0.03514 0.03719 0.04147 0.04170 0.04265 Eigenvalues --- 0.04555 0.05083 0.05096 0.05115 0.05138 Eigenvalues --- 0.05274 0.05501 0.05559 0.05571 0.05602 Eigenvalues --- 0.05631 0.05934 0.06138 0.06706 0.06753 Eigenvalues --- 0.06827 0.07003 0.07559 0.08108 0.09020 Eigenvalues --- 0.09101 0.10525 0.11228 0.11865 0.14052 Eigenvalues --- 0.15864 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16079 Eigenvalues --- 0.17111 0.21436 0.23746 0.25031 0.25376 Eigenvalues --- 0.25692 0.27618 0.27875 0.28118 0.28240 Eigenvalues --- 0.28573 0.29559 0.31222 0.31865 0.32027 Eigenvalues --- 0.32049 0.32057 0.32093 0.32119 0.32160 Eigenvalues --- 0.32203 0.32217 0.32223 0.32230 0.32237 Eigenvalues --- 0.32267 0.32337 0.32626 0.32978 0.44490 Eigenvalues --- 0.59187 RFO step: Lambda=-9.78753203D-04 EMin= 2.29992251D-03 Quartic linear search produced a step of -0.01905. Iteration 1 RMS(Cart)= 0.02187404 RMS(Int)= 0.00023504 Iteration 2 RMS(Cart)= 0.00027391 RMS(Int)= 0.00003056 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90263 0.00416 0.00057 0.01148 0.01205 2.91468 R2 2.93692 -0.00088 -0.00045 -0.00388 -0.00435 2.93256 R3 2.68935 -0.00087 -0.00055 -0.00002 -0.00057 2.68877 R4 2.07136 -0.00111 0.00076 -0.00604 -0.00528 2.06608 R5 2.91299 0.00127 0.00036 0.00453 0.00489 2.91788 R6 2.93019 0.00393 0.00004 0.01606 0.01608 2.94628 R7 2.86212 -0.00142 0.00050 -0.00643 -0.00593 2.85619 R8 2.93616 -0.00166 -0.00043 -0.00256 -0.00297 2.93319 R9 2.06243 -0.00035 0.00085 -0.00403 -0.00317 2.05926 R10 2.06107 -0.00098 0.00086 -0.00595 -0.00509 2.05597 R11 2.90316 0.00154 0.00031 0.00380 0.00412 2.90728 R12 2.06105 -0.00059 0.00089 -0.00486 -0.00398 2.05708 R13 2.06142 -0.00125 0.00088 -0.00683 -0.00595 2.05547 R14 2.90098 0.00206 0.00037 0.00611 0.00647 2.90745 R15 2.92244 0.00130 0.00001 0.00336 0.00339 2.92583 R16 2.06488 -0.00208 0.00085 -0.00928 -0.00843 2.05645 R17 2.06373 -0.00097 0.00083 -0.00583 -0.00499 2.05874 R18 2.05943 -0.00057 0.00088 -0.00479 -0.00390 2.05553 R19 2.88047 0.00267 0.00066 0.00696 0.00762 2.88808 R20 2.88088 0.00267 0.00071 0.00683 0.00754 2.88842 R21 2.06668 -0.00053 0.00072 -0.00412 -0.00339 2.06328 R22 2.06434 -0.00052 0.00076 -0.00420 -0.00345 2.06090 R23 2.05592 -0.00260 0.00076 -0.01037 -0.00961 2.04630 R24 2.06435 -0.00035 0.00077 -0.00372 -0.00295 2.06140 R25 2.06048 -0.00182 0.00070 -0.00788 -0.00717 2.05331 R26 2.06460 -0.00057 0.00076 -0.00435 -0.00359 2.06101 R27 2.06128 -0.00118 0.00079 -0.00632 -0.00553 2.05575 R28 2.06450 -0.00036 0.00074 -0.00366 -0.00292 2.06158 R29 2.06510 -0.00066 0.00075 -0.00456 -0.00382 2.06129 R30 1.81017 0.00132 -0.00056 0.00411 0.00354 1.81371 A1 1.80406 -0.00051 -0.00017 -0.00227 -0.00248 1.80158 A2 1.92644 0.00119 0.00069 0.00870 0.00940 1.93584 A3 1.90825 -0.00005 0.00095 -0.00377 -0.00281 1.90544 A4 1.98208 -0.00030 -0.00070 0.00302 0.00231 1.98439 A5 1.94539 0.00026 0.00022 -0.00268 -0.00244 1.94295 A6 1.89560 -0.00054 -0.00089 -0.00293 -0.00380 1.89180 A7 1.83367 -0.00131 -0.00015 -0.01610 -0.01625 1.81742 A8 1.79394 0.00076 0.00063 0.01159 0.01225 1.80618 A9 1.98932 0.00048 0.00014 0.00132 0.00142 1.99074 A10 1.76738 0.00059 0.00048 0.00249 0.00300 1.77038 A11 1.98999 0.00051 -0.00049 0.00416 0.00367 1.99366 A12 2.05970 -0.00107 -0.00049 -0.00434 -0.00484 2.05486 A13 1.81673 -0.00002 -0.00047 -0.00008 -0.00065 1.81608 A14 1.94304 0.00003 0.00042 -0.00126 -0.00083 1.94222 A15 1.92558 0.00000 0.00045 -0.00173 -0.00122 1.92436 A16 1.97298 -0.00019 -0.00020 -0.00367 -0.00384 1.96914 A17 1.94988 -0.00016 -0.00005 -0.00008 -0.00011 1.94977 A18 1.85732 0.00033 -0.00014 0.00648 0.00633 1.86365 A19 1.79099 0.00037 -0.00005 -0.00180 -0.00193 1.78905 A20 1.96798 -0.00043 -0.00011 -0.00322 -0.00332 1.96466 A21 1.95388 -0.00055 -0.00006 -0.00662 -0.00662 1.94725 A22 1.94201 0.00009 0.00030 0.00182 0.00217 1.94417 A23 1.94660 0.00014 -0.00009 0.00442 0.00431 1.95091 A24 1.86430 0.00036 0.00001 0.00514 0.00511 1.86941 A25 1.86574 -0.00151 -0.00003 -0.00433 -0.00437 1.86137 A26 1.78820 0.00073 0.00039 -0.00105 -0.00071 1.78749 A27 1.99105 0.00047 -0.00022 0.00323 0.00302 1.99407 A28 1.77994 0.00167 0.00064 0.01503 0.01573 1.79567 A29 1.99363 0.00018 -0.00031 -0.00161 -0.00191 1.99172 A30 2.02079 -0.00144 -0.00033 -0.01011 -0.01044 2.01035 A31 1.80383 0.00032 -0.00038 0.00007 -0.00032 1.80351 A32 1.97501 -0.00083 -0.00030 -0.00850 -0.00878 1.96623 A33 1.91756 -0.00070 0.00085 -0.01280 -0.01196 1.90559 A34 1.94616 0.00034 0.00021 0.00603 0.00622 1.95238 A35 1.95077 0.00040 -0.00014 0.00678 0.00662 1.95739 A36 1.87183 0.00045 -0.00022 0.00779 0.00744 1.87927 A37 1.64017 -0.00192 -0.00088 -0.01016 -0.01109 1.62909 A38 2.00174 0.00138 0.00061 0.00973 0.01037 2.01211 A39 1.99099 0.00041 0.00045 -0.00756 -0.00708 1.98391 A40 1.98630 0.00089 0.00005 0.01012 0.01021 1.99651 A41 1.97648 0.00133 0.00029 0.00577 0.00601 1.98249 A42 1.86643 -0.00181 -0.00048 -0.00694 -0.00743 1.85900 A43 1.91483 -0.00039 0.00024 -0.00202 -0.00181 1.91302 A44 1.92796 -0.00064 0.00014 -0.00807 -0.00796 1.92000 A45 1.98797 -0.00024 0.00055 -0.00090 -0.00037 1.98760 A46 1.87907 -0.00004 -0.00002 -0.00532 -0.00538 1.87369 A47 1.88107 0.00107 -0.00077 0.01596 0.01518 1.89625 A48 1.86909 0.00031 -0.00020 0.00061 0.00040 1.86949 A49 1.91597 0.00015 0.00023 -0.00023 -0.00001 1.91596 A50 1.99520 -0.00069 0.00041 -0.00391 -0.00350 1.99170 A51 1.92667 -0.00023 0.00014 -0.00325 -0.00312 1.92355 A52 1.87093 0.00057 -0.00043 0.00759 0.00716 1.87809 A53 1.87829 -0.00035 0.00000 -0.00571 -0.00572 1.87257 A54 1.87239 0.00059 -0.00039 0.00565 0.00526 1.87765 A55 1.94476 -0.00063 0.00008 -0.00372 -0.00365 1.94111 A56 1.92987 0.00002 0.00023 0.00078 0.00101 1.93089 A57 1.93260 -0.00045 -0.00011 -0.00425 -0.00437 1.92823 A58 1.89191 0.00072 -0.00030 0.00900 0.00871 1.90061 A59 1.87907 0.00026 0.00010 -0.00151 -0.00144 1.87763 A60 1.88358 0.00013 -0.00002 0.00002 -0.00001 1.88357 A61 1.89816 -0.00061 -0.00045 -0.00215 -0.00260 1.89557 D1 1.27231 0.00027 0.00086 0.00559 0.00639 1.27870 D2 -0.57029 -0.00023 0.00016 0.00392 0.00416 -0.56614 D3 -2.82010 0.00026 0.00022 -0.00016 0.00007 -2.82003 D4 -2.88549 0.00022 0.00028 0.01226 0.01249 -2.87300 D5 1.55509 -0.00027 -0.00041 0.01060 0.01026 1.56535 D6 -0.69472 0.00021 -0.00036 0.00652 0.00617 -0.68855 D7 -0.80134 0.00026 0.00024 0.01164 0.01181 -0.78953 D8 -2.64394 -0.00024 -0.00046 0.00997 0.00958 -2.63437 D9 1.38943 0.00025 -0.00040 0.00589 0.00549 1.39492 D10 -0.04254 0.00029 -0.00047 0.00077 0.00029 -0.04225 D11 -2.15009 0.00012 -0.00033 -0.00206 -0.00238 -2.15247 D12 2.04160 0.00059 -0.00044 0.00261 0.00215 2.04375 D13 -2.13011 -0.00066 -0.00084 -0.00987 -0.01071 -2.14082 D14 2.04553 -0.00084 -0.00070 -0.01271 -0.01338 2.03214 D15 -0.04597 -0.00036 -0.00081 -0.00804 -0.00885 -0.05482 D16 2.00520 0.00007 0.00067 -0.00619 -0.00553 1.99968 D17 -0.10235 -0.00010 0.00080 -0.00902 -0.00820 -0.11055 D18 -2.19384 0.00037 0.00070 -0.00435 -0.00367 -2.19751 D19 2.89955 0.00041 0.00023 0.01573 0.01596 2.91552 D20 -1.36721 0.00037 0.00003 0.02050 0.02055 -1.34665 D21 0.80776 0.00009 -0.00078 0.01693 0.01613 0.82388 D22 -1.24844 -0.00038 -0.00013 -0.01896 -0.01909 -1.26753 D23 0.88244 -0.00060 -0.00044 -0.02410 -0.02454 0.85789 D24 2.94048 -0.00018 -0.00003 -0.01794 -0.01797 2.92251 D25 0.61372 0.00027 0.00067 -0.01030 -0.00965 0.60407 D26 2.74460 0.00004 0.00036 -0.01544 -0.01510 2.72950 D27 -1.48055 0.00047 0.00077 -0.00928 -0.00853 -1.48907 D28 2.84439 -0.00035 0.00011 -0.01144 -0.01132 2.83307 D29 -1.30791 -0.00057 -0.00020 -0.01658 -0.01678 -1.32469 D30 0.75013 -0.00015 0.00021 -0.01042 -0.01020 0.73992 D31 0.93601 -0.00072 -0.00022 -0.01287 -0.01309 0.92292 D32 -1.13236 -0.00112 0.00004 -0.02200 -0.02196 -1.15432 D33 2.98969 -0.00012 -0.00023 -0.01416 -0.01433 2.97537 D34 -0.95723 0.00027 -0.00041 0.00019 -0.00022 -0.95745 D35 -3.02560 -0.00012 -0.00016 -0.00893 -0.00909 -3.03469 D36 1.09645 0.00087 -0.00042 -0.00109 -0.00145 1.09500 D37 3.14129 -0.00019 0.00014 -0.00446 -0.00433 3.13696 D38 1.07292 -0.00058 0.00040 -0.01359 -0.01320 1.05972 D39 -1.08821 0.00041 0.00013 -0.00574 -0.00556 -1.09378 D40 1.07409 0.00016 0.00054 -0.00928 -0.00873 1.06536 D41 -3.10375 0.00067 0.00037 0.00015 0.00053 -3.10322 D42 -1.01687 0.00055 0.00043 -0.00207 -0.00164 -1.01851 D43 -3.10362 -0.00082 0.00007 -0.02666 -0.02658 -3.13020 D44 -0.99828 -0.00032 -0.00010 -0.01722 -0.01732 -1.01560 D45 1.08860 -0.00044 -0.00004 -0.01944 -0.01949 1.06911 D46 -1.03301 -0.00043 -0.00005 -0.02313 -0.02318 -1.05619 D47 1.07233 0.00007 -0.00022 -0.01370 -0.01392 1.05841 D48 -3.12397 -0.00005 -0.00016 -0.01592 -0.01609 -3.14007 D49 -0.00340 0.00001 -0.00029 0.01828 0.01795 0.01455 D50 2.08752 0.00013 -0.00001 0.01775 0.01770 2.10522 D51 -2.09282 -0.00011 -0.00012 0.01734 0.01720 -2.07563 D52 -2.11437 0.00009 -0.00040 0.02187 0.02146 -2.09291 D53 -0.02345 0.00021 -0.00012 0.02135 0.02122 -0.00223 D54 2.07939 -0.00003 -0.00023 0.02093 0.02071 2.10010 D55 2.07437 -0.00009 -0.00005 0.01613 0.01605 2.09042 D56 -2.11790 0.00004 0.00023 0.01560 0.01581 -2.10209 D57 -0.01506 -0.00020 0.00012 0.01519 0.01530 0.00025 D58 1.25141 0.00068 0.00068 -0.00852 -0.00785 1.24356 D59 -0.61292 -0.00094 -0.00016 -0.02316 -0.02336 -0.63628 D60 -2.81059 0.00006 0.00010 -0.01173 -0.01164 -2.82223 D61 -0.85747 0.00093 0.00069 -0.00456 -0.00386 -0.86133 D62 -2.72180 -0.00070 -0.00015 -0.01920 -0.01937 -2.74117 D63 1.36371 0.00030 0.00011 -0.00777 -0.00765 1.35607 D64 -2.93730 0.00032 0.00054 -0.01523 -0.01471 -2.95201 D65 1.48156 -0.00130 -0.00030 -0.02987 -0.03022 1.45134 D66 -0.71611 -0.00031 -0.00004 -0.01844 -0.01850 -0.73461 D67 -1.22815 -0.00038 0.00004 -0.00440 -0.00434 -1.23249 D68 0.89889 -0.00100 -0.00044 -0.01135 -0.01179 0.88710 D69 2.99392 0.00007 -0.00067 0.00740 0.00679 3.00071 D70 0.64204 0.00058 0.00072 -0.00114 -0.00050 0.64154 D71 2.76907 -0.00004 0.00024 -0.00810 -0.00794 2.76113 D72 -1.41909 0.00104 0.00000 0.01065 0.01063 -1.40845 D73 2.83537 0.00008 0.00057 -0.00403 -0.00347 2.83190 D74 -1.32078 -0.00055 0.00009 -0.01099 -0.01092 -1.33170 D75 0.77425 0.00053 -0.00014 0.00777 0.00766 0.78191 D76 0.96878 -0.00034 0.00010 0.01173 0.01179 0.98057 D77 3.04976 0.00047 0.00034 0.02060 0.02088 3.07064 D78 -1.09685 -0.00021 -0.00003 0.02382 0.02380 -1.07306 D79 -0.96088 0.00052 -0.00021 0.01195 0.01170 -0.94918 D80 1.12010 0.00133 0.00003 0.02082 0.02079 1.14089 D81 -3.02651 0.00065 -0.00034 0.02404 0.02371 -3.00280 D82 -3.13622 -0.00008 -0.00009 0.00892 0.00883 -3.12739 D83 -1.05524 0.00073 0.00015 0.01780 0.01791 -1.03733 D84 1.08133 0.00006 -0.00022 0.02102 0.02083 1.10217 D85 3.04313 0.00006 -0.00048 -0.02050 -0.02096 3.02217 D86 -1.17121 -0.00063 -0.00027 -0.03322 -0.03345 -1.20465 D87 0.93303 -0.00087 -0.00004 -0.03899 -0.03899 0.89403 D88 1.18203 0.00110 0.00023 -0.01979 -0.01961 1.16243 D89 -3.03230 0.00041 0.00045 -0.03251 -0.03209 -3.06440 D90 -0.92807 0.00017 0.00068 -0.03827 -0.03764 -0.96571 D91 -1.01399 0.00015 0.00018 -0.02898 -0.02880 -1.04279 D92 1.05486 -0.00055 0.00039 -0.04170 -0.04129 1.01357 D93 -3.12409 -0.00078 0.00062 -0.04747 -0.04683 3.11226 D94 -2.98022 0.00035 0.00058 -0.01228 -0.01164 -2.99186 D95 -0.87746 0.00072 0.00047 -0.00531 -0.00478 -0.88223 D96 1.23517 0.00083 0.00035 -0.00314 -0.00273 1.23244 D97 -1.13132 -0.00101 -0.00007 -0.02579 -0.02589 -1.15721 D98 0.97145 -0.00064 -0.00018 -0.01882 -0.01903 0.95242 D99 3.08408 -0.00053 -0.00030 -0.01665 -0.01698 3.06710 D100 1.07059 -0.00031 -0.00017 -0.01399 -0.01419 1.05641 D101 -3.10982 0.00006 -0.00027 -0.00702 -0.00733 -3.11715 D102 -0.99720 0.00017 -0.00040 -0.00485 -0.00527 -1.00247 Item Value Threshold Converged? Maximum Force 0.004156 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.120813 0.001800 NO RMS Displacement 0.021875 0.001200 NO Predicted change in Energy=-5.086091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010510 -0.005803 0.015949 2 6 0 -0.010394 0.005573 1.558288 3 6 0 1.486786 -0.016355 1.935303 4 6 0 1.938276 -1.463504 1.601892 5 6 0 0.648594 -2.096314 1.051307 6 6 0 0.400551 -1.462076 -0.328323 7 1 0 1.285618 -1.509699 -0.961775 8 1 0 -0.413998 -1.946691 -0.862022 9 6 0 -0.444691 -1.444272 1.932637 10 6 0 -1.874710 -1.818203 1.544123 11 1 0 -2.040780 -2.880127 1.736102 12 1 0 -2.585321 -1.261906 2.156436 13 1 0 -2.115985 -1.611635 0.508895 14 6 0 -0.301358 -1.762866 3.420663 15 1 0 -0.474186 -2.826753 3.588649 16 1 0 0.672931 -1.518705 3.835116 17 1 0 -1.050292 -1.217908 3.996525 18 1 0 0.651429 -3.184526 1.046402 19 1 0 2.739998 -1.491918 0.866096 20 1 0 2.297431 -1.984212 2.486754 21 1 0 2.045006 0.738601 1.382216 22 1 0 1.612595 0.211227 2.991744 23 6 0 -0.786365 1.151352 2.166140 24 1 0 -1.834850 1.113133 1.878649 25 1 0 -0.717373 1.127690 3.254642 26 1 0 -0.385856 2.106928 1.825139 27 8 0 -1.285984 0.364244 -0.494638 28 1 0 -1.199556 0.544443 -1.433373 29 1 0 0.728648 0.712649 -0.348499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542381 0.000000 3 C 2.434323 1.544076 0.000000 4 C 2.904802 2.440779 1.552175 0.000000 5 C 2.424175 2.260360 2.410446 1.538464 0.000000 6 C 1.551846 2.425318 2.897244 2.467859 1.538558 7 H 2.213052 3.213474 3.265518 2.645843 2.191442 8 H 2.168106 3.135623 3.894125 3.440572 2.193699 9 C 2.435446 1.559102 2.401990 2.405887 1.548281 10 C 3.015849 2.608070 3.833971 3.829883 2.585977 11 H 3.916971 3.532895 4.548032 4.225839 2.883754 12 H 3.576190 2.931644 4.264078 4.561918 3.517919 13 H 2.693459 2.854838 4.190408 4.201621 2.858675 14 C 3.842387 2.584661 2.907586 2.900604 2.574382 15 H 4.575691 3.515614 3.804906 3.409638 2.869196 16 H 4.164372 2.823880 2.555133 2.567379 2.843205 17 H 4.288978 2.919468 3.482690 3.837463 3.511712 18 H 3.406505 3.297994 3.394890 2.219563 1.088226 19 H 3.239843 3.207220 2.211567 1.088559 2.184849 20 H 3.917343 3.185490 2.198569 1.087709 2.189004 21 H 2.577978 2.189293 1.089712 2.215607 3.177454 22 H 3.396605 2.175129 1.087974 2.200564 3.165335 23 C 2.562085 1.511432 2.565939 3.818313 3.721465 24 H 2.837232 2.158231 3.508877 4.577350 4.141563 25 H 3.503369 2.153273 2.812083 4.061815 4.136999 26 H 2.806721 2.151250 2.833241 4.266077 4.397289 27 O 1.422838 2.443416 3.706444 4.258163 3.490972 28 H 1.953749 3.264127 4.344987 4.805275 4.069753 29 H 1.093321 2.163787 2.514353 3.162730 3.139449 6 7 8 9 10 6 C 0.000000 7 H 1.089437 0.000000 8 H 1.087739 1.757728 0.000000 9 C 2.413853 3.372813 2.839628 0.000000 10 C 2.968112 4.045043 2.817751 1.528307 0.000000 11 H 3.497544 4.496836 3.204368 2.155877 1.091842 12 H 3.889669 4.976828 3.780829 2.160010 1.090579 13 H 2.656361 3.707313 2.210981 2.201880 1.082857 14 C 3.825969 4.667799 4.288108 1.528485 2.449469 15 H 4.239125 5.053504 4.537247 2.157430 2.675580 16 H 4.172723 4.835869 4.840216 2.207724 3.439305 17 H 4.568246 5.488748 4.953935 2.162782 2.655992 18 H 2.218026 2.690728 2.511862 2.239503 2.914780 19 H 2.626888 2.335947 3.625038 3.358871 4.675650 20 H 3.434449 3.625091 4.309009 2.849177 4.280522 21 H 3.236225 3.335538 4.277160 3.356559 4.682695 22 H 3.910478 4.324213 4.859548 2.845138 4.286664 23 C 3.802778 4.599800 4.348137 2.628408 3.223299 24 H 4.061951 4.968358 4.346565 2.911319 2.950631 25 H 4.560075 5.361527 5.146920 2.904659 3.597720 26 H 4.241889 4.862171 4.863482 3.553314 4.207411 27 O 2.491487 3.216056 2.497149 3.141682 3.044046 28 H 2.794208 3.258526 2.673816 3.981812 3.860493 29 H 2.199428 2.371740 2.939632 3.351508 4.094471 11 12 13 14 15 11 H 0.000000 12 H 1.758364 0.000000 13 H 1.766568 1.748422 0.000000 14 C 2.666759 2.658141 3.434258 0.000000 15 H 2.426725 2.992803 3.695524 1.090847 0.000000 16 H 3.691010 3.674251 4.341708 1.086566 1.757161 17 H 2.975491 2.396701 3.668008 1.090641 1.756884 18 H 2.795771 3.924945 3.228232 2.926779 2.803218 19 H 5.053698 5.484241 4.870574 3.981088 4.418717 20 H 4.492907 4.946929 4.850668 2.770358 3.099340 21 H 5.469376 5.103075 4.857998 3.989740 4.891465 22 H 4.947752 4.526628 4.836288 2.782846 3.733668 23 C 4.243974 3.010010 3.485463 3.209630 4.236309 24 H 4.001106 2.506229 3.062617 3.605658 4.505354 25 H 4.485528 3.225749 4.123002 2.925054 3.975968 26 H 5.255228 4.036886 4.307384 4.186662 5.240132 27 O 4.008973 3.370584 2.366449 4.563295 5.245447 28 H 4.741404 4.250879 3.043176 5.449045 6.091948 29 H 4.992327 4.599561 3.772183 4.625544 5.429117 16 17 18 19 20 16 H 0.000000 17 H 1.756710 0.000000 18 H 3.248438 3.932768 0.000000 19 H 3.617811 4.923511 2.694355 0.000000 20 H 2.161891 3.751516 2.494933 1.750643 0.000000 21 H 3.604821 4.499268 4.176811 2.392615 2.949141 22 H 2.141707 3.184805 4.029806 2.947900 2.354563 23 C 3.470480 3.005556 4.703287 4.594804 4.409575 24 H 4.128353 3.245718 5.034292 5.361043 5.199912 25 H 3.045210 2.482551 5.034397 4.951859 4.400299 26 H 4.278581 4.026280 5.448108 4.862347 4.937124 27 O 5.111713 4.767526 4.326909 4.637399 5.219656 28 H 5.959846 5.710688 4.845682 4.995438 5.830129 29 H 4.741801 5.076506 4.140010 3.221938 4.215779 21 22 23 24 25 21 H 0.000000 22 H 1.748051 0.000000 23 C 2.966742 2.705636 0.000000 24 H 3.929377 3.733268 1.087857 0.000000 25 H 3.359778 2.517493 1.090943 1.772660 0.000000 26 H 2.824463 2.991397 1.090786 1.757861 1.764169 27 O 3.841643 4.536523 2.819379 2.548447 3.868239 28 H 4.300281 5.253655 3.673631 3.420014 4.748701 29 H 2.174591 3.491419 2.968355 3.419371 3.904595 26 27 28 29 26 H 0.000000 27 O 3.037852 0.000000 28 H 3.704236 0.959773 0.000000 29 H 2.812621 2.049753 2.218832 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 -1.354202 0.635586 0.175204 2 6 0 -0.197355 -0.205617 0.752284 3 6 0 0.704515 0.828882 1.459823 4 6 0 1.384787 1.595610 0.294231 5 6 0 0.774872 0.923041 -0.947755 6 6 0 -0.693769 1.376174 -1.017937 7 1 0 -0.788228 2.458984 -0.943944 8 1 0 -1.175218 1.065082 -1.942385 9 6 0 0.659137 -0.555362 -0.502667 10 6 0 -0.019381 -1.470049 -1.521824 11 1 0 0.607541 -1.555904 -2.411608 12 1 0 -0.133402 -2.471904 -1.106315 13 1 0 -1.004373 -1.136064 -1.823195 14 6 0 2.003769 -1.200299 -0.167573 15 1 0 2.610884 -1.278386 -1.070491 16 1 0 2.584429 -0.657079 0.572949 17 1 0 1.852618 -2.212296 0.209933 18 1 0 1.335377 1.087724 -1.865878 19 1 0 1.169485 2.662480 0.314070 20 1 0 2.466705 1.486931 0.321682 21 1 0 0.123011 1.480238 2.111791 22 1 0 1.434104 0.324283 2.089719 23 6 0 -0.646213 -1.345516 1.637484 24 1 0 -1.267767 -2.049348 1.088189 25 1 0 0.214532 -1.877631 2.045072 26 1 0 -1.235508 -0.969308 2.474749 27 8 0 -2.447102 -0.194170 -0.201021 28 1 0 -3.212999 0.361807 -0.360569 29 1 0 -1.701338 1.339042 0.936778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4166137 1.1756062 1.0963579 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 720.6944333605 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= 7.74D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567382/Gau-28575.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999521 0.019238 0.006417 -0.023365 Ang= 3.55 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) = -467.082639577 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.001125940 -0.000405195 -0.000554645 2 6 0.000179518 0.001258386 0.000476105 3 6 0.000005467 -0.000746364 0.000282609 4 6 -0.000106908 0.000311440 -0.001093780 5 6 0.000255961 0.000719154 0.000704728 6 6 -0.000383824 0.000003020 0.001217439 7 1 0.000586496 -0.000017444 -0.000107153 8 1 -0.001345447 -0.000459413 0.000069841 9 6 0.000068730 -0.000482772 -0.001318378 10 6 0.000555188 0.000182720 -0.000522329 11 1 0.000148188 -0.000318188 0.000060036 12 1 -0.000315114 0.000474244 0.000569772 13 1 0.000383628 0.000703516 -0.001992615 14 6 0.000595774 0.000432435 0.000504475 15 1 -0.000246606 -0.000716335 0.000029982 16 1 0.000305727 0.000144531 -0.000029482 17 1 -0.000466117 0.000357101 0.000056320 18 1 -0.000060571 -0.000973842 -0.000155863 19 1 0.000467277 0.000067651 -0.000511064 20 1 0.000039355 -0.000349952 0.000498456 21 1 0.000150402 0.000259427 -0.000417235 22 1 0.000276279 0.000014720 0.000935849 23 6 0.000056328 -0.000655180 0.000258415 24 1 -0.000750500 -0.000098065 -0.000351640 25 1 0.000041220 0.000080316 0.000511377 26 1 0.000289276 0.000759231 -0.000143610 27 8 0.000383156 -0.000599193 0.000539904 28 1 0.000012903 -0.000641905 0.000462794 29 1 0.000000153 0.000695958 0.000019694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001992615 RMS 0.000562542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001960420 RMS 0.000489815 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.59D-04 DEPred=-5.09D-04 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4781D-01 Trust test= 7.06D-01 RLast= 1.83D-01 DXMaxT set to 5.48D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00230 0.00290 0.00386 0.00671 Eigenvalues --- 0.01534 0.02061 0.02315 0.02635 0.02919 Eigenvalues --- 0.03517 0.03601 0.04073 0.04259 0.04310 Eigenvalues --- 0.04625 0.04948 0.05098 0.05110 0.05168 Eigenvalues --- 0.05298 0.05501 0.05581 0.05632 0.05638 Eigenvalues --- 0.05718 0.05913 0.06100 0.06671 0.06757 Eigenvalues --- 0.06827 0.06976 0.07611 0.08175 0.08962 Eigenvalues --- 0.09038 0.10545 0.11077 0.12016 0.14533 Eigenvalues --- 0.15231 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16060 0.16119 Eigenvalues --- 0.17090 0.22692 0.23614 0.25228 0.25427 Eigenvalues --- 0.25726 0.27732 0.28057 0.28141 0.28226 Eigenvalues --- 0.29497 0.30068 0.31572 0.31894 0.32027 Eigenvalues --- 0.32050 0.32057 0.32104 0.32127 0.32182 Eigenvalues --- 0.32202 0.32220 0.32229 0.32235 0.32266 Eigenvalues --- 0.32314 0.32440 0.32848 0.34219 0.44588 Eigenvalues --- 0.59204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.17072725D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.70578 0.29422 Iteration 1 RMS(Cart)= 0.02104274 RMS(Int)= 0.00016205 Iteration 2 RMS(Cart)= 0.00024212 RMS(Int)= 0.00001851 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91468 -0.00058 -0.00355 0.00721 0.00366 2.91834 R2 2.93256 -0.00033 0.00128 -0.00054 0.00074 2.93331 R3 2.68877 -0.00106 0.00017 -0.00205 -0.00188 2.68690 R4 2.06608 0.00045 0.00155 -0.00213 -0.00057 2.06550 R5 2.91788 0.00082 -0.00144 0.00475 0.00330 2.92118 R6 2.94628 -0.00094 -0.00473 0.00727 0.00253 2.94881 R7 2.85619 0.00036 0.00174 -0.00267 -0.00093 2.85526 R8 2.93319 0.00081 0.00087 -0.00341 -0.00255 2.93063 R9 2.05926 0.00047 0.00093 -0.00084 0.00010 2.05935 R10 2.05597 0.00095 0.00150 -0.00094 0.00056 2.05654 R11 2.90728 0.00014 -0.00121 0.00145 0.00023 2.90751 R12 2.05708 0.00068 0.00117 -0.00085 0.00032 2.05739 R13 2.05547 0.00060 0.00175 -0.00221 -0.00046 2.05501 R14 2.90745 -0.00111 -0.00190 0.00103 -0.00086 2.90659 R15 2.92583 -0.00090 -0.00100 0.00085 -0.00013 2.92570 R16 2.05645 0.00098 0.00248 -0.00287 -0.00039 2.05606 R17 2.05874 0.00055 0.00147 -0.00176 -0.00029 2.05845 R18 2.05553 0.00117 0.00115 0.00026 0.00141 2.05694 R19 2.88808 -0.00049 -0.00224 0.00340 0.00116 2.88924 R20 2.88842 0.00052 -0.00222 0.00585 0.00363 2.89205 R21 2.06328 0.00030 0.00100 -0.00135 -0.00035 2.06293 R22 2.06090 0.00076 0.00101 -0.00037 0.00065 2.06154 R23 2.04630 0.00196 0.00283 -0.00153 0.00130 2.04760 R24 2.06140 0.00074 0.00087 -0.00013 0.00074 2.06214 R25 2.05331 0.00029 0.00211 -0.00364 -0.00153 2.05178 R26 2.06101 0.00054 0.00106 -0.00093 0.00012 2.06114 R27 2.05575 0.00083 0.00163 -0.00148 0.00015 2.05590 R28 2.06158 0.00050 0.00086 -0.00063 0.00023 2.06181 R29 2.06129 0.00082 0.00112 -0.00046 0.00066 2.06195 R30 1.81371 -0.00056 -0.00104 0.00143 0.00039 1.81410 A1 1.80158 0.00006 0.00073 -0.00114 -0.00044 1.80114 A2 1.93584 -0.00032 -0.00276 0.00063 -0.00213 1.93371 A3 1.90544 0.00013 0.00083 0.00121 0.00203 1.90747 A4 1.98439 -0.00047 -0.00068 -0.00542 -0.00612 1.97827 A5 1.94295 0.00025 0.00072 0.00411 0.00485 1.94781 A6 1.89180 0.00034 0.00112 0.00077 0.00189 1.89370 A7 1.81742 0.00047 0.00478 -0.00058 0.00425 1.82167 A8 1.80618 -0.00092 -0.00360 -0.00908 -0.01273 1.79345 A9 1.99074 0.00003 -0.00042 0.00097 0.00049 1.99124 A10 1.77038 -0.00011 -0.00088 0.00864 0.00775 1.77813 A11 1.99366 0.00020 -0.00108 0.00439 0.00329 1.99695 A12 2.05486 0.00027 0.00142 -0.00431 -0.00289 2.05197 A13 1.81608 -0.00015 0.00019 0.00120 0.00139 1.81747 A14 1.94222 -0.00008 0.00024 -0.00213 -0.00188 1.94034 A15 1.92436 0.00024 0.00036 0.00087 0.00123 1.92559 A16 1.96914 -0.00003 0.00113 -0.00352 -0.00238 1.96676 A17 1.94977 -0.00002 0.00003 -0.00099 -0.00096 1.94881 A18 1.86365 0.00004 -0.00186 0.00439 0.00253 1.86618 A19 1.78905 -0.00007 0.00057 -0.00104 -0.00047 1.78858 A20 1.96466 0.00012 0.00098 -0.00178 -0.00079 1.96387 A21 1.94725 -0.00008 0.00195 -0.00449 -0.00256 1.94470 A22 1.94417 0.00008 -0.00064 0.00201 0.00137 1.94554 A23 1.95091 -0.00010 -0.00127 0.00118 -0.00008 1.95083 A24 1.86941 0.00005 -0.00150 0.00384 0.00234 1.87176 A25 1.86137 0.00050 0.00129 -0.00208 -0.00076 1.86061 A26 1.78749 0.00020 0.00021 0.01015 0.01038 1.79787 A27 1.99407 0.00006 -0.00089 0.00302 0.00212 1.99619 A28 1.79567 -0.00093 -0.00463 -0.00267 -0.00734 1.78833 A29 1.99172 -0.00021 0.00056 -0.00225 -0.00171 1.99001 A30 2.01035 0.00035 0.00307 -0.00549 -0.00245 2.00790 A31 1.80351 0.00033 0.00010 0.00047 0.00053 1.80404 A32 1.96623 -0.00005 0.00258 -0.00319 -0.00059 1.96564 A33 1.90559 -0.00018 0.00352 -0.01027 -0.00676 1.89883 A34 1.95238 -0.00008 -0.00183 0.00489 0.00308 1.95546 A35 1.95739 -0.00040 -0.00195 -0.00059 -0.00255 1.95485 A36 1.87927 0.00034 -0.00219 0.00775 0.00559 1.88486 A37 1.62909 0.00087 0.00326 -0.00361 -0.00042 1.62867 A38 2.01211 -0.00096 -0.00305 -0.00613 -0.00918 2.00293 A39 1.98391 -0.00050 0.00208 -0.00177 0.00032 1.98423 A40 1.99651 -0.00077 -0.00300 -0.00273 -0.00578 1.99072 A41 1.98249 -0.00027 -0.00177 0.01028 0.00855 1.99105 A42 1.85900 0.00139 0.00219 0.00336 0.00554 1.86454 A43 1.91302 0.00003 0.00053 -0.00066 -0.00012 1.91291 A44 1.92000 -0.00006 0.00234 -0.00476 -0.00242 1.91758 A45 1.98760 -0.00122 0.00011 -0.00611 -0.00600 1.98160 A46 1.87369 0.00019 0.00158 -0.00128 0.00032 1.87401 A47 1.89625 0.00055 -0.00447 0.01095 0.00649 1.90274 A48 1.86949 0.00060 -0.00012 0.00227 0.00215 1.87164 A49 1.91596 -0.00003 0.00000 0.00004 0.00004 1.91600 A50 1.99170 -0.00011 0.00103 -0.00237 -0.00134 1.99036 A51 1.92355 -0.00037 0.00092 -0.00382 -0.00291 1.92064 A52 1.87809 0.00017 -0.00211 0.00566 0.00355 1.88164 A53 1.87257 0.00014 0.00168 -0.00322 -0.00153 1.87103 A54 1.87765 0.00023 -0.00155 0.00385 0.00230 1.87995 A55 1.94111 -0.00024 0.00107 -0.00328 -0.00221 1.93890 A56 1.93089 0.00014 -0.00030 0.00137 0.00107 1.93196 A57 1.92823 0.00012 0.00129 -0.00219 -0.00090 1.92733 A58 1.90061 0.00008 -0.00256 0.00570 0.00314 1.90375 A59 1.87763 0.00003 0.00042 -0.00098 -0.00055 1.87708 A60 1.88357 -0.00013 0.00000 -0.00050 -0.00049 1.88308 A61 1.89557 -0.00034 0.00076 -0.00309 -0.00233 1.89324 D1 1.27870 -0.00019 -0.00188 -0.00885 -0.01071 1.26800 D2 -0.56614 0.00009 -0.00122 -0.01502 -0.01620 -0.58233 D3 -2.82003 0.00042 -0.00002 -0.00314 -0.00314 -2.82318 D4 -2.87300 -0.00088 -0.00367 -0.01565 -0.01932 -2.89232 D5 1.56535 -0.00060 -0.00302 -0.02181 -0.02481 1.54054 D6 -0.68855 -0.00027 -0.00182 -0.00994 -0.01176 -0.70031 D7 -0.78953 -0.00057 -0.00347 -0.01354 -0.01701 -0.80654 D8 -2.63437 -0.00029 -0.00282 -0.01971 -0.02250 -2.65686 D9 1.39492 0.00004 -0.00161 -0.00783 -0.00944 1.38548 D10 -0.04225 -0.00013 -0.00009 0.01057 0.01050 -0.03175 D11 -2.15247 -0.00021 0.00070 0.00606 0.00677 -2.14570 D12 2.04375 -0.00049 -0.00063 0.00531 0.00469 2.04844 D13 -2.14082 0.00047 0.00315 0.01340 0.01656 -2.12426 D14 2.03214 0.00038 0.00394 0.00889 0.01282 2.04497 D15 -0.05482 0.00010 0.00261 0.00814 0.01075 -0.04407 D16 1.99968 0.00017 0.00163 0.01325 0.01489 2.01457 D17 -0.11055 0.00009 0.00241 0.00874 0.01115 -0.09939 D18 -2.19751 -0.00019 0.00108 0.00799 0.00908 -2.18843 D19 2.91552 0.00051 -0.00470 0.02646 0.02177 2.93729 D20 -1.34665 0.00007 -0.00605 0.02200 0.01593 -1.33072 D21 0.82388 0.00033 -0.00474 0.02410 0.01936 0.84325 D22 -1.26753 0.00058 0.00562 -0.00340 0.00220 -1.26533 D23 0.85789 0.00041 0.00722 -0.00803 -0.00081 0.85708 D24 2.92251 0.00057 0.00529 -0.00336 0.00193 2.92444 D25 0.60407 -0.00030 0.00284 -0.01047 -0.00766 0.59641 D26 2.72950 -0.00047 0.00444 -0.01510 -0.01068 2.71882 D27 -1.48907 -0.00031 0.00251 -0.01042 -0.00793 -1.49701 D28 2.83307 0.00008 0.00333 -0.00694 -0.00361 2.82946 D29 -1.32469 -0.00009 0.00494 -0.01157 -0.00662 -1.33131 D30 0.73992 0.00007 0.00300 -0.00689 -0.00388 0.73604 D31 0.92292 0.00051 0.00385 0.01414 0.01795 0.94087 D32 -1.15432 0.00121 0.00646 0.02137 0.02780 -1.12652 D33 2.97537 0.00051 0.00422 0.02335 0.02751 3.00287 D34 -0.95745 0.00030 0.00006 0.01465 0.01472 -0.94273 D35 -3.03469 0.00101 0.00268 0.02188 0.02456 -3.01013 D36 1.09500 0.00030 0.00043 0.02385 0.02427 1.11927 D37 3.13696 -0.00003 0.00127 0.00484 0.00614 -3.14008 D38 1.05972 0.00067 0.00388 0.01207 0.01599 1.07571 D39 -1.09378 -0.00003 0.00164 0.01405 0.01569 -1.07808 D40 1.06536 -0.00066 0.00257 -0.02337 -0.02083 1.04453 D41 -3.10322 -0.00063 -0.00016 -0.01744 -0.01761 -3.12084 D42 -1.01851 -0.00062 0.00048 -0.01858 -0.01812 -1.03663 D43 -3.13020 0.00015 0.00782 -0.02002 -0.01218 3.14080 D44 -1.01560 0.00017 0.00510 -0.01409 -0.00897 -1.02457 D45 1.06911 0.00019 0.00574 -0.01523 -0.00948 1.05963 D46 -1.05619 0.00038 0.00682 -0.00778 -0.00095 -1.05715 D47 1.05841 0.00041 0.00410 -0.00184 0.00226 1.06067 D48 -3.14007 0.00042 0.00474 -0.00299 0.00175 -3.13831 D49 0.01455 -0.00024 -0.00528 0.00592 0.00065 0.01520 D50 2.10522 -0.00013 -0.00521 0.00680 0.00161 2.10683 D51 -2.07563 -0.00005 -0.00506 0.00730 0.00225 -2.07337 D52 -2.09291 -0.00004 -0.00631 0.00965 0.00334 -2.08957 D53 -0.00223 0.00007 -0.00624 0.01053 0.00429 0.00206 D54 2.10010 0.00016 -0.00609 0.01103 0.00493 2.10504 D55 2.09042 -0.00006 -0.00472 0.00717 0.00245 2.09287 D56 -2.10209 0.00005 -0.00465 0.00805 0.00340 -2.09869 D57 0.00025 0.00014 -0.00450 0.00855 0.00404 0.00429 D58 1.24356 -0.00010 0.00231 -0.00122 0.00109 1.24464 D59 -0.63628 0.00068 0.00687 -0.00153 0.00539 -0.63089 D60 -2.82223 0.00006 0.00343 -0.00365 -0.00023 -2.82247 D61 -0.86133 -0.00023 0.00114 0.00050 0.00163 -0.85970 D62 -2.74117 0.00054 0.00570 0.00020 0.00593 -2.73524 D63 1.35607 -0.00007 0.00225 -0.00192 0.00031 1.35638 D64 -2.95201 -0.00029 0.00433 -0.00657 -0.00224 -2.95425 D65 1.45134 0.00049 0.00889 -0.00687 0.00206 1.45340 D66 -0.73461 -0.00013 0.00544 -0.00899 -0.00356 -0.73817 D67 -1.23249 0.00005 0.00128 -0.00993 -0.00869 -1.24117 D68 0.88710 0.00016 0.00347 -0.01091 -0.00745 0.87966 D69 3.00071 0.00026 -0.00200 0.00221 0.00019 3.00090 D70 0.64154 0.00008 0.00015 -0.00053 -0.00040 0.64114 D71 2.76113 0.00019 0.00234 -0.00150 0.00084 2.76197 D72 -1.40845 0.00029 -0.00313 0.01161 0.00848 -1.39998 D73 2.83190 -0.00027 0.00102 -0.01064 -0.00964 2.82226 D74 -1.33170 -0.00016 0.00321 -0.01162 -0.00840 -1.34010 D75 0.78191 -0.00006 -0.00225 0.00150 -0.00076 0.78114 D76 0.98057 -0.00029 -0.00347 -0.00917 -0.01265 0.96792 D77 3.07064 -0.00115 -0.00614 -0.01909 -0.02522 3.04542 D78 -1.07306 -0.00010 -0.00700 -0.00832 -0.01535 -1.08840 D79 -0.94918 -0.00059 -0.00344 -0.00940 -0.01282 -0.96200 D80 1.14089 -0.00146 -0.00612 -0.01931 -0.02539 1.11550 D81 -3.00280 -0.00040 -0.00698 -0.00854 -0.01552 -3.01832 D82 -3.12739 0.00014 -0.00260 -0.00129 -0.00390 -3.13129 D83 -1.03733 -0.00072 -0.00527 -0.01121 -0.01647 -1.05379 D84 1.10217 0.00033 -0.00613 -0.00043 -0.00659 1.09557 D85 3.02217 -0.00005 0.00617 -0.02751 -0.02134 3.00083 D86 -1.20465 0.00017 0.00984 -0.03229 -0.02246 -1.22712 D87 0.89403 0.00007 0.01147 -0.03696 -0.02549 0.86854 D88 1.16243 -0.00008 0.00577 -0.01747 -0.01169 1.15074 D89 -3.06440 0.00014 0.00944 -0.02225 -0.01281 -3.07720 D90 -0.96571 0.00004 0.01108 -0.02692 -0.01584 -0.98155 D91 -1.04279 -0.00027 0.00847 -0.03157 -0.02310 -1.06589 D92 1.01357 -0.00005 0.01215 -0.03636 -0.02422 0.98935 D93 3.11226 -0.00016 0.01378 -0.04103 -0.02725 3.08501 D94 -2.99186 -0.00046 0.00342 -0.01967 -0.01625 -3.00811 D95 -0.88223 -0.00034 0.00141 -0.01395 -0.01254 -0.89478 D96 1.23244 -0.00039 0.00080 -0.01345 -0.01265 1.21979 D97 -1.15721 0.00017 0.00762 -0.01925 -0.01166 -1.16887 D98 0.95242 0.00029 0.00560 -0.01353 -0.00796 0.94446 D99 3.06710 0.00024 0.00500 -0.01303 -0.00806 3.05903 D100 1.05641 0.00005 0.00417 -0.01304 -0.00884 1.04757 D101 -3.11715 0.00017 0.00216 -0.00732 -0.00514 -3.12229 D102 -1.00247 0.00012 0.00155 -0.00682 -0.00524 -1.00772 Item Value Threshold Converged? Maximum Force 0.001960 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.102658 0.001800 NO RMS Displacement 0.021075 0.001200 NO Predicted change in Energy=-2.099759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020835 -0.011455 0.022124 2 6 0 -0.000323 0.007621 1.566187 3 6 0 1.501865 -0.013019 1.930298 4 6 0 1.952211 -1.459335 1.598012 5 6 0 0.658590 -2.094913 1.059645 6 6 0 0.400785 -1.465644 -0.319960 7 1 0 1.281797 -1.507093 -0.959212 8 1 0 -0.418457 -1.954144 -0.844370 9 6 0 -0.440110 -1.443531 1.934589 10 6 0 -1.865633 -1.805987 1.517335 11 1 0 -2.036042 -2.871439 1.683120 12 1 0 -2.582219 -1.261666 2.134044 13 1 0 -2.087173 -1.569647 0.483346 14 6 0 -0.320602 -1.762109 3.426690 15 1 0 -0.511876 -2.823318 3.594176 16 1 0 0.650479 -1.528453 3.852447 17 1 0 -1.071919 -1.206245 3.988989 18 1 0 0.660300 -3.182928 1.056805 19 1 0 2.748885 -1.488060 0.856521 20 1 0 2.316968 -1.975029 2.483218 21 1 0 2.053806 0.738977 1.366873 22 1 0 1.638437 0.217865 2.984991 23 6 0 -0.775934 1.150250 2.179183 24 1 0 -1.823477 1.113162 1.887834 25 1 0 -0.707364 1.122624 3.267741 26 1 0 -0.374400 2.107207 1.842172 27 8 0 -1.309888 0.331991 -0.469838 28 1 0 -1.242834 0.490118 -1.414327 29 1 0 0.700614 0.716565 -0.357596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544318 0.000000 3 C 2.441260 1.545824 0.000000 4 C 2.910789 2.442409 1.550824 0.000000 5 C 2.424637 2.260840 2.409031 1.538588 0.000000 6 C 1.552240 2.426716 2.895887 2.466897 1.538101 7 H 2.212873 3.211827 3.260362 2.644075 2.193104 8 H 2.164014 3.135944 3.892864 3.439496 2.192058 9 C 2.425728 1.560441 2.411981 2.415933 1.548213 10 C 2.976455 2.602104 3.837358 3.834398 2.581600 11 H 3.872916 3.528005 4.555047 4.231718 2.872760 12 H 3.547383 2.932531 4.275555 4.570279 3.514466 13 H 2.628772 2.831124 4.171086 4.191810 2.854336 14 C 3.840016 2.587662 2.935965 2.932817 2.583114 15 H 4.572445 3.519751 3.836851 3.452078 2.885205 16 H 4.174125 2.830203 2.591535 2.604181 2.849681 17 H 4.274145 2.914062 3.505190 3.863442 3.516453 18 H 3.404813 3.297802 3.394046 2.220971 1.088020 19 H 3.247757 3.209179 2.209933 1.088726 2.186061 20 H 3.921471 3.184601 2.195358 1.087464 2.188870 21 H 2.583725 2.189532 1.089763 2.212764 3.173633 22 H 3.403579 2.177783 1.088272 2.198901 3.164806 23 C 2.563716 1.510939 2.569729 3.819747 3.720524 24 H 2.827571 2.156286 3.511124 4.577943 4.139843 25 H 3.505922 2.153700 2.821193 4.065445 4.134496 26 H 2.815371 2.150433 2.832578 4.265320 4.397411 27 O 1.421844 2.442453 3.712903 4.257481 3.479092 28 H 1.951474 3.264982 4.355806 4.804463 4.051955 29 H 1.093018 2.166761 2.531553 3.182049 3.148769 6 7 8 9 10 6 C 0.000000 7 H 1.089286 0.000000 8 H 1.088483 1.761791 0.000000 9 C 2.406363 3.367950 2.825563 0.000000 10 C 2.937370 4.016086 2.773791 1.528918 0.000000 11 H 3.453508 4.455493 3.137868 2.156190 1.091656 12 H 3.868082 4.955713 3.745977 2.159048 1.090922 13 H 2.616496 3.665357 2.166859 2.198824 1.083546 14 C 3.826968 4.676415 4.276495 1.530406 2.456559 15 H 4.242251 5.067845 4.523812 2.159443 2.679718 16 H 4.180344 4.852946 4.835693 2.207890 3.443921 17 H 4.561051 5.487730 4.934341 2.162417 2.664347 18 H 2.216280 2.694254 2.507607 2.237612 2.913484 19 H 2.626439 2.334436 3.625234 3.366586 4.672422 20 H 3.433517 3.625034 4.307648 2.860938 4.296005 21 H 3.230826 3.324380 4.272538 3.362330 4.675627 22 H 3.910075 4.319654 4.859264 2.860759 4.304474 23 C 3.804377 4.598397 4.348209 2.626843 3.219444 24 H 4.058564 4.961264 4.341358 2.907331 2.942869 25 H 4.560562 5.360906 5.143872 2.904113 3.603092 26 H 4.247469 4.863529 4.869704 3.552549 4.200284 27 O 2.486032 3.215362 2.482204 3.112918 2.971306 28 H 2.779232 3.251115 2.641755 3.949507 3.775530 29 H 2.203031 2.375789 2.936316 3.349832 4.057617 11 12 13 14 15 11 H 0.000000 12 H 1.758697 0.000000 13 H 1.771083 1.750637 0.000000 14 C 2.685774 2.652600 3.438181 0.000000 15 H 2.444898 2.976081 3.705471 1.091239 0.000000 16 H 3.704995 3.670752 4.341345 1.085755 1.759105 17 H 3.003237 2.392675 3.667742 1.090706 1.756260 18 H 2.785597 3.919900 3.237304 2.932107 2.818078 19 H 5.049012 5.486710 4.851120 4.012808 4.462088 20 H 4.515795 4.963148 4.853893 2.809315 3.155342 21 H 5.464611 5.107235 4.822662 4.016975 4.922759 22 H 4.973979 4.552698 4.830486 2.820147 3.774090 23 C 4.243575 3.013642 3.463098 3.200848 4.226248 24 H 3.995515 2.505218 3.039670 3.590807 4.486399 25 H 4.497660 3.238084 4.111576 2.914881 3.964245 26 H 5.251026 4.038435 4.277763 4.181531 5.234358 27 O 3.927403 3.307381 2.264720 4.532866 5.206631 28 H 4.639335 4.177755 2.925184 5.418347 6.049650 29 H 4.952532 4.571505 3.702121 4.637621 5.442187 16 17 18 19 20 16 H 0.000000 17 H 1.757588 0.000000 18 H 3.248537 3.937709 0.000000 19 H 3.657938 4.948769 2.697198 0.000000 20 H 2.202590 3.787206 2.497644 1.752094 0.000000 21 H 3.645359 4.519904 4.173648 2.388156 2.946406 22 H 2.185902 3.222132 4.029894 2.945108 2.349673 23 C 3.465532 2.985979 4.700950 4.597223 4.407476 24 H 4.118045 3.218593 5.031515 5.360640 5.199490 25 H 3.035429 2.465103 5.029564 4.957349 4.399717 26 H 4.278973 4.009280 5.447287 4.863369 4.931435 27 O 5.097690 4.722704 4.308936 4.641708 5.215071 28 H 5.949637 5.665923 4.818680 5.000376 5.825805 29 H 4.771486 5.072659 4.148276 3.244975 4.234088 21 22 23 24 25 21 H 0.000000 22 H 1.749970 0.000000 23 C 2.972612 2.710693 0.000000 24 H 3.929979 3.740342 1.087937 0.000000 25 H 3.374098 2.530082 1.091065 1.774807 0.000000 26 H 2.827392 2.987835 1.091135 1.757850 1.764233 27 O 3.854035 4.543291 2.823468 2.536261 3.867510 28 H 4.320282 5.265913 3.683353 3.410220 4.754845 29 H 2.192128 3.507293 2.967074 3.401512 3.910288 26 27 28 29 26 H 0.000000 27 O 3.061360 0.000000 28 H 3.738173 0.959979 0.000000 29 H 2.815763 2.050028 2.223724 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 -1.332431 0.663141 0.195807 2 6 0 -0.179897 -0.191916 0.766296 3 6 0 0.757619 0.832143 1.445958 4 6 0 1.431906 1.572417 0.261734 5 6 0 0.784630 0.900919 -0.961940 6 6 0 -0.674039 1.386490 -1.009488 7 1 0 -0.746370 2.471002 -0.937761 8 1 0 -1.177807 1.075561 -1.922909 9 6 0 0.631861 -0.572254 -0.510954 10 6 0 -0.119597 -1.454662 -1.508079 11 1 0 0.464723 -1.550466 -2.425196 12 1 0 -0.244813 -2.456743 -1.095446 13 1 0 -1.107087 -1.083677 -1.755676 14 6 0 1.958263 -1.273923 -0.210192 15 1 0 2.532623 -1.388263 -1.130974 16 1 0 2.582509 -0.750796 0.507805 17 1 0 1.771469 -2.275204 0.179915 18 1 0 1.329415 1.043472 -1.892894 19 1 0 1.240045 2.644006 0.276249 20 1 0 2.510977 1.437960 0.271942 21 1 0 0.200090 1.503528 2.098636 22 1 0 1.488973 0.320203 2.068352 23 6 0 -0.633969 -1.316839 1.667019 24 1 0 -1.289858 -2.003279 1.135780 25 1 0 0.222783 -1.870206 2.054556 26 1 0 -1.190893 -0.922016 2.518210 27 8 0 -2.434507 -0.156332 -0.172343 28 1 0 -3.190015 0.409908 -0.345953 29 1 0 -1.666790 1.372560 0.957133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4129841 1.1805029 1.1013927 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 721.1186519404 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= 7.74D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567382/Gau-28575.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.002583 -0.010641 0.013012 Ang= 1.95 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) = -467.082656768 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.000030846 -0.000329771 0.000966752 2 6 -0.000423387 -0.000177885 -0.000912058 3 6 -0.001534125 -0.000596874 0.000059927 4 6 -0.001370412 -0.000021582 -0.000205770 5 6 -0.000075884 0.000336198 0.000093912 6 6 -0.000694495 0.000336361 0.000607392 7 1 0.000507861 -0.000278582 -0.000223048 8 1 -0.000143452 -0.000610251 -0.000239914 9 6 0.001519198 0.000894314 0.000010421 10 6 0.000642564 -0.000247815 0.000409361 11 1 0.000026278 -0.000522894 0.000023252 12 1 -0.000435486 0.000238638 0.000326324 13 1 -0.000372607 -0.000432749 -0.000160462 14 6 -0.000101136 0.000129294 -0.001599288 15 1 0.000066540 -0.000458214 0.000005530 16 1 0.001376193 0.000261613 0.000225465 17 1 -0.000223471 0.000440606 0.000168098 18 1 0.000169992 -0.001146311 -0.000170930 19 1 0.000272800 -0.000223705 -0.000335495 20 1 0.000128422 -0.000609074 0.000682707 21 1 0.000038164 0.000528621 -0.000181474 22 1 0.000033195 0.000074424 0.000837589 23 6 0.000507832 -0.000143562 -0.000132164 24 1 -0.000750793 -0.000063199 -0.000013372 25 1 -0.000085303 0.000001684 0.000350148 26 1 0.000213442 0.000707852 -0.000021960 27 8 0.000456979 0.001570368 -0.000923517 28 1 -0.000097030 -0.000351906 0.000510105 29 1 0.000317275 0.000694401 -0.000157533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599288 RMS 0.000567486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001368457 RMS 0.000402050 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= -1.72D-05 DEPred=-2.10D-04 R= 8.19D-02 Trust test= 8.19D-02 RLast= 1.39D-01 DXMaxT set to 2.74D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00213 0.00233 0.00330 0.00380 0.00662 Eigenvalues --- 0.01373 0.02174 0.02614 0.02896 0.02989 Eigenvalues --- 0.03560 0.03778 0.04184 0.04268 0.04551 Eigenvalues --- 0.04667 0.04901 0.05113 0.05139 0.05202 Eigenvalues --- 0.05433 0.05498 0.05598 0.05645 0.05650 Eigenvalues --- 0.05920 0.06054 0.06240 0.06655 0.06732 Eigenvalues --- 0.06888 0.07090 0.07867 0.08387 0.08885 Eigenvalues --- 0.09113 0.10519 0.11054 0.11865 0.14554 Eigenvalues --- 0.14853 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.16072 0.16428 Eigenvalues --- 0.17123 0.22735 0.23503 0.25270 0.25682 Eigenvalues --- 0.26055 0.27966 0.28047 0.28139 0.29042 Eigenvalues --- 0.29517 0.30466 0.31814 0.31953 0.32022 Eigenvalues --- 0.32051 0.32066 0.32102 0.32159 0.32188 Eigenvalues --- 0.32196 0.32219 0.32229 0.32237 0.32268 Eigenvalues --- 0.32318 0.32591 0.33503 0.34749 0.44467 Eigenvalues --- 0.59183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.65831897D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49772 0.39501 0.10727 Iteration 1 RMS(Cart)= 0.01307327 RMS(Int)= 0.00006221 Iteration 2 RMS(Cart)= 0.00008720 RMS(Int)= 0.00001173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91834 -0.00014 -0.00313 0.00272 -0.00041 2.91792 R2 2.93331 0.00125 0.00009 0.00063 0.00073 2.93404 R3 2.68690 0.00009 0.00100 -0.00129 -0.00028 2.68661 R4 2.06550 0.00073 0.00085 0.00020 0.00105 2.06656 R5 2.92118 -0.00116 -0.00218 0.00063 -0.00155 2.91963 R6 2.94881 -0.00004 -0.00300 0.00285 -0.00015 2.94865 R7 2.85526 0.00051 0.00110 -0.00032 0.00078 2.85604 R8 2.93063 0.00023 0.00160 0.00058 0.00218 2.93281 R9 2.05935 0.00048 0.00029 0.00044 0.00073 2.06009 R10 2.05654 0.00084 0.00026 0.00120 0.00146 2.05800 R11 2.90751 -0.00110 -0.00056 -0.00019 -0.00075 2.90676 R12 2.05739 0.00042 0.00027 0.00049 0.00075 2.05815 R13 2.05501 0.00090 0.00087 0.00046 0.00134 2.05634 R14 2.90659 -0.00003 -0.00026 -0.00083 -0.00108 2.90551 R15 2.92570 -0.00081 -0.00030 -0.00212 -0.00242 2.92327 R16 2.05606 0.00115 0.00110 0.00075 0.00185 2.05791 R17 2.05845 0.00056 0.00068 0.00017 0.00085 2.05931 R18 2.05694 0.00049 -0.00029 0.00141 0.00112 2.05806 R19 2.88924 0.00020 -0.00140 0.00150 0.00011 2.88934 R20 2.89205 -0.00116 -0.00263 0.00119 -0.00144 2.89060 R21 2.06293 0.00051 0.00054 0.00015 0.00070 2.06363 R22 2.06154 0.00059 0.00004 0.00101 0.00106 2.06260 R23 2.04760 0.00014 0.00038 0.00055 0.00093 2.04853 R24 2.06214 0.00043 -0.00006 0.00088 0.00083 2.06297 R25 2.05178 0.00137 0.00154 0.00024 0.00178 2.05356 R26 2.06114 0.00048 0.00032 0.00046 0.00078 2.06192 R27 2.05590 0.00074 0.00052 0.00073 0.00124 2.05715 R28 2.06181 0.00033 0.00020 0.00036 0.00056 2.06237 R29 2.06195 0.00071 0.00008 0.00118 0.00126 2.06320 R30 1.81410 -0.00055 -0.00058 0.00014 -0.00043 1.81367 A1 1.80114 -0.00037 0.00049 -0.00003 0.00042 1.80155 A2 1.93371 0.00023 0.00006 0.00048 0.00055 1.93427 A3 1.90747 0.00006 -0.00072 -0.00012 -0.00082 1.90665 A4 1.97827 0.00038 0.00282 -0.00115 0.00170 1.97997 A5 1.94781 0.00028 -0.00218 0.00292 0.00075 1.94856 A6 1.89370 -0.00056 -0.00054 -0.00193 -0.00249 1.89121 A7 1.82167 0.00020 -0.00039 -0.00018 -0.00058 1.82109 A8 1.79345 0.00032 0.00508 -0.00001 0.00505 1.79850 A9 1.99124 -0.00019 -0.00040 0.00129 0.00093 1.99217 A10 1.77813 -0.00069 -0.00421 -0.00335 -0.00756 1.77057 A11 1.99695 -0.00005 -0.00205 0.00298 0.00093 1.99788 A12 2.05197 0.00039 0.00197 -0.00128 0.00070 2.05267 A13 1.81747 0.00015 -0.00063 0.00029 -0.00035 1.81711 A14 1.94034 -0.00023 0.00103 -0.00257 -0.00153 1.93880 A15 1.92559 -0.00002 -0.00049 0.00105 0.00058 1.92617 A16 1.96676 0.00015 0.00161 -0.00106 0.00055 1.96732 A17 1.94881 -0.00009 0.00050 -0.00038 0.00013 1.94893 A18 1.86618 0.00004 -0.00195 0.00253 0.00058 1.86676 A19 1.78858 0.00011 0.00044 0.00087 0.00129 1.78988 A20 1.96387 0.00011 0.00075 0.00063 0.00138 1.96524 A21 1.94470 0.00003 0.00200 -0.00276 -0.00075 1.94395 A22 1.94554 -0.00005 -0.00092 0.00120 0.00029 1.94583 A23 1.95083 -0.00024 -0.00042 -0.00197 -0.00239 1.94844 A24 1.87176 0.00003 -0.00173 0.00186 0.00014 1.87189 A25 1.86061 0.00015 0.00085 0.00143 0.00226 1.86287 A26 1.79787 -0.00049 -0.00514 0.00148 -0.00365 1.79422 A27 1.99619 -0.00019 -0.00139 0.00210 0.00071 1.99690 A28 1.78833 0.00007 0.00200 -0.00285 -0.00085 1.78747 A29 1.99001 0.00019 0.00106 -0.00120 -0.00011 1.98990 A30 2.00790 0.00025 0.00235 -0.00106 0.00130 2.00921 A31 1.80404 0.00009 -0.00023 0.00070 0.00042 1.80446 A32 1.96564 0.00003 0.00124 -0.00124 0.00001 1.96565 A33 1.89883 0.00032 0.00468 -0.00290 0.00181 1.90064 A34 1.95546 -0.00038 -0.00221 -0.00006 -0.00227 1.95320 A35 1.95485 0.00001 0.00057 -0.00103 -0.00043 1.95442 A36 1.88486 -0.00005 -0.00361 0.00414 0.00054 1.88540 A37 1.62867 0.00052 0.00140 0.00157 0.00296 1.63163 A38 2.00293 0.00040 0.00350 0.00066 0.00417 2.00710 A39 1.98423 -0.00058 0.00060 -0.00544 -0.00484 1.97939 A40 1.99072 -0.00033 0.00181 -0.00243 -0.00061 1.99011 A41 1.99105 -0.00037 -0.00494 0.00118 -0.00374 1.98730 A42 1.86454 0.00032 -0.00199 0.00377 0.00179 1.86633 A43 1.91291 -0.00032 0.00025 -0.00163 -0.00137 1.91154 A44 1.91758 0.00006 0.00207 -0.00183 0.00025 1.91783 A45 1.98160 0.00070 0.00305 -0.00249 0.00056 1.98217 A46 1.87401 0.00004 0.00042 -0.00033 0.00009 1.87410 A47 1.90274 -0.00031 -0.00489 0.00450 -0.00039 1.90235 A48 1.87164 -0.00020 -0.00112 0.00199 0.00088 1.87252 A49 1.91600 0.00007 -0.00002 0.00033 0.00031 1.91631 A50 1.99036 -0.00046 0.00105 -0.00292 -0.00187 1.98848 A51 1.92064 -0.00006 0.00180 -0.00236 -0.00056 1.92008 A52 1.88164 0.00011 -0.00255 0.00306 0.00051 1.88215 A53 1.87103 0.00017 0.00138 -0.00027 0.00112 1.87215 A54 1.87995 0.00021 -0.00172 0.00242 0.00070 1.88064 A55 1.93890 0.00003 0.00150 -0.00181 -0.00030 1.93860 A56 1.93196 0.00003 -0.00065 0.00069 0.00004 1.93200 A57 1.92733 0.00026 0.00092 0.00006 0.00098 1.92832 A58 1.90375 -0.00014 -0.00251 0.00208 -0.00043 1.90332 A59 1.87708 -0.00005 0.00043 -0.00026 0.00018 1.87726 A60 1.88308 -0.00014 0.00025 -0.00073 -0.00049 1.88259 A61 1.89324 -0.00003 0.00145 -0.00190 -0.00045 1.89279 D1 1.26800 0.00007 0.00469 0.00745 0.01213 1.28012 D2 -0.58233 0.00065 0.00769 0.01112 0.01878 -0.56355 D3 -2.82318 0.00004 0.00157 0.01192 0.01347 -2.80971 D4 -2.89232 0.00043 0.00836 0.00631 0.01467 -2.87765 D5 1.54054 0.00101 0.01136 0.00998 0.02133 1.56187 D6 -0.70031 0.00040 0.00524 0.01078 0.01602 -0.68429 D7 -0.80654 -0.00009 0.00728 0.00415 0.01142 -0.79511 D8 -2.65686 0.00049 0.01027 0.00781 0.01808 -2.63879 D9 1.38548 -0.00012 0.00415 0.00861 0.01276 1.39824 D10 -0.03175 -0.00025 -0.00531 -0.01223 -0.01755 -0.04929 D11 -2.14570 0.00013 -0.00314 -0.01194 -0.01508 -2.16079 D12 2.04844 -0.00004 -0.00259 -0.01439 -0.01698 2.03146 D13 -2.12426 -0.00050 -0.00717 -0.01219 -0.01936 -2.14363 D14 2.04497 -0.00011 -0.00500 -0.01190 -0.01690 2.02806 D15 -0.04407 -0.00029 -0.00445 -0.01435 -0.01880 -0.06287 D16 2.01457 -0.00026 -0.00689 -0.01102 -0.01792 1.99664 D17 -0.09939 0.00013 -0.00472 -0.01073 -0.01546 -0.11485 D18 -2.18843 -0.00005 -0.00417 -0.01318 -0.01736 -2.20579 D19 2.93729 0.00014 -0.01265 0.01986 0.00724 2.94453 D20 -1.33072 0.00007 -0.01021 0.01942 0.00920 -1.32152 D21 0.84325 0.00028 -0.01146 0.02094 0.00948 0.85273 D22 -1.26533 -0.00012 0.00094 0.00833 0.00928 -1.25604 D23 0.85708 0.00003 0.00304 0.00587 0.00892 0.86600 D24 2.92444 -0.00009 0.00096 0.00807 0.00905 2.93349 D25 0.59641 0.00005 0.00488 0.00716 0.01204 0.60845 D26 2.71882 0.00020 0.00698 0.00470 0.01168 2.73049 D27 -1.49701 0.00008 0.00490 0.00691 0.01180 -1.48520 D28 2.82946 0.00000 0.00303 0.00492 0.00794 2.83740 D29 -1.33131 0.00014 0.00513 0.00246 0.00757 -1.32374 D30 0.73604 0.00003 0.00304 0.00467 0.00770 0.74374 D31 0.94087 -0.00030 -0.00761 -0.00367 -0.01129 0.92958 D32 -1.12652 -0.00033 -0.01161 -0.00196 -0.01358 -1.14010 D33 3.00287 -0.00061 -0.01228 -0.00313 -0.01541 2.98746 D34 -0.94273 -0.00040 -0.00737 -0.00245 -0.00981 -0.95254 D35 -3.01013 -0.00043 -0.01136 -0.00074 -0.01210 -3.02223 D36 1.11927 -0.00071 -0.01204 -0.00191 -0.01394 1.10533 D37 -3.14008 -0.00003 -0.00262 -0.00283 -0.00546 3.13764 D38 1.07571 -0.00006 -0.00661 -0.00112 -0.00775 1.06795 D39 -1.07808 -0.00034 -0.00729 -0.00229 -0.00959 -1.08767 D40 1.04453 0.00025 0.01140 -0.01101 0.00038 1.04492 D41 -3.12084 0.00012 0.00879 -0.00912 -0.00034 -3.12118 D42 -1.03663 0.00012 0.00928 -0.00956 -0.00028 -1.03692 D43 3.14080 0.00034 0.00897 -0.00791 0.00106 -3.14133 D44 -1.02457 0.00021 0.00636 -0.00603 0.00033 -1.02424 D45 1.05963 0.00021 0.00685 -0.00646 0.00039 1.06002 D46 -1.05715 -0.00035 0.00297 -0.01106 -0.00809 -1.06523 D47 1.06067 -0.00049 0.00036 -0.00918 -0.00881 1.05186 D48 -3.13831 -0.00048 0.00085 -0.00961 -0.00876 3.13611 D49 0.01520 -0.00016 -0.00225 -0.01022 -0.01249 0.00271 D50 2.10683 -0.00010 -0.00271 -0.00796 -0.01067 2.09615 D51 -2.07337 0.00004 -0.00297 -0.00708 -0.01007 -2.08344 D52 -2.08957 -0.00006 -0.00398 -0.00673 -0.01071 -2.10028 D53 0.00206 0.00001 -0.00443 -0.00446 -0.00889 -0.00684 D54 2.10504 0.00015 -0.00470 -0.00359 -0.00829 2.09675 D55 2.09287 -0.00014 -0.00295 -0.00899 -0.01194 2.08092 D56 -2.09869 -0.00008 -0.00340 -0.00672 -0.01013 -2.10882 D57 0.00429 0.00006 -0.00367 -0.00585 -0.00952 -0.00523 D58 1.24464 -0.00004 0.00030 0.00628 0.00655 1.25120 D59 -0.63089 0.00003 -0.00020 0.00835 0.00814 -0.62276 D60 -2.82247 0.00019 0.00137 0.00734 0.00871 -2.81376 D61 -0.85970 -0.00021 -0.00041 0.00444 0.00402 -0.85568 D62 -2.73524 -0.00014 -0.00090 0.00651 0.00561 -2.72963 D63 1.35638 0.00002 0.00067 0.00550 0.00617 1.36255 D64 -2.95425 -0.00005 0.00270 0.00259 0.00528 -2.94897 D65 1.45340 0.00002 0.00221 0.00466 0.00686 1.46026 D66 -0.73817 0.00018 0.00377 0.00365 0.00743 -0.73074 D67 -1.24117 0.00038 0.00483 0.00941 0.01425 -1.22692 D68 0.87966 0.00027 0.00500 0.00832 0.01333 0.89298 D69 3.00090 -0.00006 -0.00082 0.01290 0.01208 3.01298 D70 0.64114 -0.00008 0.00025 0.01041 0.01067 0.65181 D71 2.76197 -0.00019 0.00043 0.00932 0.00975 2.77172 D72 -1.39998 -0.00052 -0.00540 0.01390 0.00851 -1.39147 D73 2.82226 0.00038 0.00522 0.00640 0.01163 2.83389 D74 -1.34010 0.00027 0.00539 0.00532 0.01070 -1.32939 D75 0.78114 -0.00005 -0.00044 0.00990 0.00946 0.79060 D76 0.96792 0.00034 0.00509 -0.00303 0.00206 0.96998 D77 3.04542 0.00098 0.01043 -0.00220 0.00823 3.05364 D78 -1.08840 0.00083 0.00516 0.00194 0.00710 -1.08130 D79 -0.96200 0.00032 0.00518 -0.00411 0.00108 -0.96091 D80 1.11550 0.00095 0.01052 -0.00327 0.00725 1.12275 D81 -3.01832 0.00081 0.00525 0.00087 0.00612 -3.01220 D82 -3.13129 -0.00011 0.00101 0.00005 0.00107 -3.13022 D83 -1.05379 0.00052 0.00635 0.00089 0.00724 -1.04656 D84 1.09557 0.00038 0.00108 0.00503 0.00611 1.10168 D85 3.00083 0.00034 0.01297 -0.00591 0.00705 3.00788 D86 -1.22712 0.00022 0.01487 -0.00836 0.00649 -1.22063 D87 0.86854 0.00048 0.01699 -0.00879 0.00818 0.87672 D88 1.15074 -0.00035 0.00797 -0.00678 0.00121 1.15195 D89 -3.07720 -0.00046 0.00987 -0.00924 0.00065 -3.07655 D90 -0.98155 -0.00021 0.01199 -0.00966 0.00234 -0.97920 D91 -1.06589 0.00012 0.01469 -0.00956 0.00513 -1.06075 D92 0.98935 0.00000 0.01659 -0.01202 0.00458 0.99393 D93 3.08501 0.00026 0.01871 -0.01244 0.00626 3.09128 D94 -3.00811 0.00016 0.00941 -0.01738 -0.00798 -3.01609 D95 -0.89478 0.00003 0.00681 -0.01519 -0.00838 -0.90316 D96 1.21979 -0.00006 0.00665 -0.01583 -0.00920 1.21060 D97 -1.16887 0.00025 0.00863 -0.01793 -0.00928 -1.17815 D98 0.94446 0.00013 0.00604 -0.01574 -0.00968 0.93478 D99 3.05903 0.00004 0.00587 -0.01639 -0.01050 3.04854 D100 1.04757 -0.00020 0.00596 -0.01730 -0.01134 1.03622 D101 -3.12229 -0.00032 0.00337 -0.01510 -0.01175 -3.13404 D102 -1.00772 -0.00041 0.00320 -0.01575 -0.01256 -1.02028 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.055833 0.001800 NO RMS Displacement 0.013068 0.001200 NO Predicted change in Energy=-1.211745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012376 -0.007892 0.019731 2 6 0 -0.005213 0.008286 1.563728 3 6 0 1.493149 -0.015654 1.939727 4 6 0 1.946793 -1.459264 1.595011 5 6 0 0.654402 -2.096165 1.056382 6 6 0 0.392111 -1.467436 -0.321984 7 1 0 1.269486 -1.519380 -0.966223 8 1 0 -0.435220 -1.950748 -0.839695 9 6 0 -0.440432 -1.443878 1.933224 10 6 0 -1.866855 -1.814274 1.525935 11 1 0 -2.031303 -2.879602 1.700714 12 1 0 -2.582732 -1.268356 2.143045 13 1 0 -2.094879 -1.587196 0.490764 14 6 0 -0.307280 -1.757379 3.424463 15 1 0 -0.502923 -2.817208 3.598378 16 1 0 0.671106 -1.527274 3.837645 17 1 0 -1.049168 -1.193665 3.992244 18 1 0 0.656518 -3.185157 1.053573 19 1 0 2.742483 -1.481691 0.851662 20 1 0 2.313972 -1.980869 2.476613 21 1 0 2.048162 0.743170 1.387840 22 1 0 1.621668 0.204130 2.998592 23 6 0 -0.785534 1.149930 2.173591 24 1 0 -1.831345 1.113538 1.873603 25 1 0 -0.726108 1.119234 3.262901 26 1 0 -0.381205 2.108705 1.842988 27 8 0 -1.290822 0.357360 -0.483642 28 1 0 -1.213288 0.509309 -1.428111 29 1 0 0.722489 0.711792 -0.351664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544099 0.000000 3 C 2.439888 1.545004 0.000000 4 C 2.902815 2.442337 1.551976 0.000000 5 C 2.424896 2.263008 2.410875 1.538192 0.000000 6 C 1.552626 2.427248 2.904357 2.468192 1.537527 7 H 2.213565 3.218582 3.279597 2.649958 2.191333 8 H 2.166125 3.130361 3.897227 3.441414 2.191696 9 C 2.430379 1.560359 2.403872 2.411113 1.546930 10 C 2.995122 2.605544 3.833521 3.830759 2.580055 11 H 3.892106 3.530397 4.547646 4.225373 2.870880 12 H 3.564262 2.934114 4.268888 4.566550 3.513566 13 H 2.655728 2.839634 4.176504 4.191759 2.852634 14 C 3.839254 2.582857 2.911974 2.918323 2.578258 15 H 4.575982 3.517233 3.818917 3.443631 2.884623 16 H 4.165590 2.825960 2.561805 2.580971 2.838898 17 H 4.273389 2.903827 3.473314 3.846173 3.512256 18 H 3.407530 3.300942 3.395727 2.221862 1.088998 19 H 3.233178 3.205761 2.212235 1.089125 2.186222 20 H 3.916734 3.188843 2.196376 1.088171 2.187355 21 H 2.584886 2.187999 1.090152 2.214478 3.180291 22 H 3.404214 2.178057 1.089045 2.200597 3.162142 23 C 2.564652 1.511352 2.570151 3.822075 3.722728 24 H 2.828975 2.156934 3.511654 4.579438 4.141133 25 H 3.506848 2.154317 2.822032 4.071229 4.136825 26 H 2.817852 2.152003 2.834690 4.267490 4.401382 27 O 1.421695 2.442615 3.709765 4.254771 3.489321 28 H 1.950880 3.265206 4.352323 4.795900 4.055794 29 H 1.093575 2.166379 2.524592 3.162585 3.141950 6 7 8 9 10 6 C 0.000000 7 H 1.089738 0.000000 8 H 1.089078 1.762983 0.000000 9 C 2.404090 3.366944 2.818869 0.000000 10 C 2.939052 4.016770 2.768467 1.528974 0.000000 11 H 3.458100 4.456227 3.140689 2.155513 1.092024 12 H 3.868552 4.956828 3.738209 2.159695 1.091481 13 H 2.619164 3.666928 2.157953 2.199643 1.084038 14 C 3.822182 4.671290 4.270456 1.529642 2.457624 15 H 4.241722 5.065705 4.522369 2.159323 2.676043 16 H 4.169405 4.840999 4.825018 2.206647 3.444941 17 H 4.556840 5.483487 4.929273 2.161649 2.671413 18 H 2.216446 2.688888 2.510004 2.238110 2.910301 19 H 2.627146 2.340053 3.630220 3.361867 4.670251 20 H 3.433557 3.627264 4.307767 2.858386 4.290787 21 H 3.248505 3.356647 4.287924 3.357636 4.678349 22 H 3.915632 4.337543 4.858676 2.846611 4.290975 23 C 3.803334 4.605079 4.337835 2.627682 3.221059 24 H 4.052874 4.961050 4.324466 2.911799 2.948596 25 H 4.559899 5.369372 5.132319 2.901584 3.594972 26 H 4.251342 4.876417 4.866093 3.554222 4.206833 27 O 2.487625 3.210952 2.487206 3.131911 3.014334 28 H 2.776391 3.239303 2.646414 3.963688 3.814784 29 H 2.204329 2.378027 2.944076 3.349629 4.075670 11 12 13 14 15 11 H 0.000000 12 H 1.759502 0.000000 13 H 1.771534 1.752054 0.000000 14 C 2.683831 2.656850 3.439631 0.000000 15 H 2.437410 2.973641 3.701961 1.091678 0.000000 16 H 3.701119 3.677794 4.342336 1.086696 1.760546 17 H 3.009665 2.403525 3.675424 1.091121 1.757670 18 H 2.781462 3.918394 3.231163 2.930627 2.820588 19 H 5.046194 5.483711 4.851953 3.999545 4.456535 20 H 4.504570 4.959501 4.851448 2.796306 3.145268 21 H 5.464833 5.105071 4.837369 3.993580 4.906200 22 H 4.953594 4.536205 4.828124 2.783833 3.741940 23 C 4.244136 3.013132 3.469604 3.200914 4.224698 24 H 4.001880 2.512091 3.045597 3.601403 4.493364 25 H 4.487165 3.225169 4.108898 2.911429 3.957010 26 H 5.256070 4.042437 4.292421 4.177695 5.230758 27 O 3.974626 3.348353 2.318895 4.551127 5.230828 28 H 4.684380 4.217656 2.975671 5.431961 6.069261 29 H 4.969279 4.590103 3.732639 4.627781 5.436755 16 17 18 19 20 16 H 0.000000 17 H 1.759130 0.000000 18 H 3.240346 3.938424 0.000000 19 H 3.634388 4.931817 2.700706 0.000000 20 H 2.181093 3.771940 2.494495 1.753073 0.000000 21 H 3.612858 4.486390 4.180928 2.391563 2.945585 22 H 2.146006 3.174042 4.025156 2.950852 2.350738 23 C 3.472507 2.978161 4.703927 4.595631 4.415956 24 H 4.134443 3.228564 5.033954 5.357189 5.207939 25 H 3.047383 2.446592 5.031954 4.960847 4.412592 26 H 4.278594 3.996389 5.452066 4.861183 4.938631 27 O 5.106323 4.743167 4.324880 4.629546 5.217755 28 H 5.952042 5.683951 4.827423 4.980921 5.821462 29 H 4.750407 5.063504 4.143097 3.215546 4.216917 21 22 23 24 25 21 H 0.000000 22 H 1.751280 0.000000 23 C 2.968617 2.714735 0.000000 24 H 3.927303 3.743785 1.088595 0.000000 25 H 3.369547 2.533639 1.091362 1.775311 0.000000 26 H 2.823769 2.995718 1.091801 1.759034 1.764699 27 O 3.847091 4.542250 2.818576 2.533886 3.864705 28 H 4.315244 5.265531 3.683154 3.412976 4.755517 29 H 2.187296 3.505775 2.973720 3.411053 3.915293 26 27 28 29 26 H 0.000000 27 O 3.050872 0.000000 28 H 3.735039 0.959750 0.000000 29 H 2.825952 2.048527 2.224179 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 -1.341704 0.648859 0.195706 2 6 0 -0.187760 -0.209304 0.758032 3 6 0 0.737326 0.807861 1.462751 4 6 0 1.404468 1.584156 0.296167 5 6 0 0.780440 0.923669 -0.944955 6 6 0 -0.684885 1.385699 -1.002753 7 1 0 -0.772845 2.469292 -0.927811 8 1 0 -1.175679 1.070554 -1.922479 9 6 0 0.645841 -0.556082 -0.514593 10 6 0 -0.071684 -1.438721 -1.536292 11 1 0 0.532734 -1.512963 -2.442759 12 1 0 -0.187629 -2.448371 -1.138176 13 1 0 -1.060430 -1.080823 -1.799783 14 6 0 1.981056 -1.233170 -0.200656 15 1 0 2.568897 -1.333214 -1.115093 16 1 0 2.585871 -0.698903 0.527126 17 1 0 1.808069 -2.239161 0.184833 18 1 0 1.333682 1.088031 -1.868439 19 1 0 1.192694 2.651994 0.328822 20 1 0 2.486446 1.469141 0.310642 21 1 0 0.170226 1.456785 2.130379 22 1 0 1.474463 0.289398 2.074180 23 6 0 -0.639583 -1.355640 1.633221 24 1 0 -1.286422 -2.036780 1.083051 25 1 0 0.218863 -1.910460 2.015731 26 1 0 -1.205777 -0.982814 2.489056 27 8 0 -2.443641 -0.168140 -0.177744 28 1 0 -3.197440 0.399749 -0.352126 29 1 0 -1.677676 1.349703 0.965022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4157819 1.1774527 1.0997451 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 720.9748087723 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= 7.74D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567382/Gau-28575.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.007514 0.004748 -0.006424 Ang= -1.26 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) = -467.082785165 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 -0.000363376 -0.000418590 0.000641996 2 6 0.000160705 -0.000646768 -0.000247323 3 6 -0.000477792 0.000088379 -0.000367304 4 6 -0.000704979 0.000037641 0.000091988 5 6 -0.000282323 0.000437216 -0.000021512 6 6 0.000096886 0.000452768 0.000089872 7 1 0.000198331 -0.000186675 -0.000261827 8 1 0.000136067 -0.000277061 -0.000061554 9 6 0.000334918 0.000444213 0.000059237 10 6 0.000540310 0.000396892 0.000647822 11 1 -0.000051088 -0.000247768 -0.000199805 12 1 -0.000140160 0.000146146 0.000061806 13 1 -0.000272680 -0.000021273 -0.000284094 14 6 -0.000356843 -0.000136510 -0.000697566 15 1 0.000092516 -0.000169244 0.000046187 16 1 0.000291010 -0.000110961 0.000123372 17 1 -0.000070355 0.000147812 0.000177533 18 1 0.000164691 -0.000468618 -0.000072155 19 1 0.000127215 -0.000047203 -0.000177378 20 1 0.000223287 -0.000325169 0.000203409 21 1 0.000161714 0.000235489 0.000015918 22 1 0.000063841 0.000074859 0.000116109 23 6 0.000314332 0.000035216 -0.000231696 24 1 -0.000351457 -0.000046273 0.000064843 25 1 -0.000057561 0.000069291 0.000133215 26 1 0.000049916 0.000238431 0.000026813 27 8 0.000020291 0.000439092 -0.000143100 28 1 -0.000170306 -0.000402590 0.000268512 29 1 0.000322893 0.000261259 -0.000003316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704979 RMS 0.000279362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468806 RMS 0.000138341 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= -1.28D-04 DEPred=-1.21D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 4.6065D-01 3.2392D-01 Trust test= 1.06D+00 RLast= 1.08D-01 DXMaxT set to 3.24D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00192 0.00233 0.00371 0.00396 0.00696 Eigenvalues --- 0.01194 0.02173 0.02611 0.02933 0.03042 Eigenvalues --- 0.03557 0.03763 0.04261 0.04268 0.04573 Eigenvalues --- 0.04887 0.05096 0.05134 0.05149 0.05286 Eigenvalues --- 0.05421 0.05516 0.05612 0.05641 0.05652 Eigenvalues --- 0.05918 0.06000 0.06207 0.06686 0.06800 Eigenvalues --- 0.06871 0.07040 0.07935 0.08396 0.09046 Eigenvalues --- 0.10212 0.10569 0.11144 0.12323 0.14521 Eigenvalues --- 0.15388 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16055 0.16075 0.16387 Eigenvalues --- 0.17395 0.23342 0.23692 0.25352 0.25667 Eigenvalues --- 0.26110 0.27926 0.28068 0.28138 0.28950 Eigenvalues --- 0.29491 0.30270 0.31281 0.31892 0.32026 Eigenvalues --- 0.32050 0.32058 0.32108 0.32147 0.32191 Eigenvalues --- 0.32202 0.32221 0.32231 0.32238 0.32264 Eigenvalues --- 0.32314 0.32480 0.32869 0.33842 0.44488 Eigenvalues --- 0.59245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.00593040D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.79079 0.05076 0.08298 0.07547 Iteration 1 RMS(Cart)= 0.00600820 RMS(Int)= 0.00003430 Iteration 2 RMS(Cart)= 0.00003555 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91792 -0.00044 -0.00140 0.00058 -0.00083 2.91710 R2 2.93404 0.00004 0.00006 0.00012 0.00018 2.93421 R3 2.68661 0.00008 0.00040 -0.00060 -0.00020 2.68642 R4 2.06656 0.00039 0.00027 0.00112 0.00139 2.06795 R5 2.91963 -0.00032 -0.00057 -0.00034 -0.00091 2.91872 R6 2.94865 -0.00026 -0.00158 0.00074 -0.00084 2.94782 R7 2.85604 0.00025 0.00043 0.00045 0.00089 2.85693 R8 2.93281 0.00016 0.00017 0.00086 0.00103 2.93384 R9 2.06009 0.00024 0.00007 0.00091 0.00098 2.06107 R10 2.05800 0.00014 -0.00001 0.00095 0.00094 2.05894 R11 2.90676 -0.00029 -0.00019 -0.00072 -0.00092 2.90585 R12 2.05815 0.00021 0.00009 0.00083 0.00092 2.05907 R13 2.05634 0.00041 0.00024 0.00128 0.00152 2.05786 R14 2.90551 -0.00016 -0.00012 -0.00065 -0.00078 2.90473 R15 2.92327 -0.00003 0.00027 -0.00092 -0.00065 2.92262 R16 2.05791 0.00047 0.00031 0.00148 0.00179 2.05970 R17 2.05931 0.00033 0.00024 0.00096 0.00121 2.06051 R18 2.05806 0.00004 -0.00016 0.00082 0.00066 2.05872 R19 2.88934 -0.00019 -0.00078 0.00058 -0.00020 2.88914 R20 2.89060 -0.00029 -0.00084 0.00009 -0.00075 2.88985 R21 2.06363 0.00022 0.00017 0.00069 0.00086 2.06449 R22 2.06260 0.00019 -0.00006 0.00103 0.00096 2.06357 R23 2.04853 0.00033 0.00032 0.00091 0.00124 2.04977 R24 2.06297 0.00015 -0.00007 0.00088 0.00081 2.06379 R25 2.05356 0.00028 0.00041 0.00075 0.00116 2.05472 R26 2.06192 0.00023 0.00009 0.00086 0.00094 2.06286 R27 2.05715 0.00033 0.00013 0.00119 0.00133 2.05847 R28 2.06237 0.00012 0.00007 0.00054 0.00061 2.06298 R29 2.06320 0.00022 -0.00008 0.00117 0.00109 2.06429 R30 1.81367 -0.00033 -0.00024 -0.00041 -0.00065 1.81302 A1 1.80155 0.00018 0.00017 0.00064 0.00082 1.80237 A2 1.93427 -0.00014 -0.00049 -0.00013 -0.00061 1.93365 A3 1.90665 -0.00007 0.00006 -0.00051 -0.00045 1.90621 A4 1.97997 0.00001 0.00044 -0.00052 -0.00008 1.97989 A5 1.94856 -0.00012 -0.00074 0.00064 -0.00010 1.94845 A6 1.89121 0.00013 0.00051 -0.00012 0.00039 1.89160 A7 1.82109 0.00004 0.00067 0.00010 0.00077 1.82186 A8 1.79850 -0.00005 0.00004 -0.00070 -0.00066 1.79784 A9 1.99217 0.00000 -0.00038 -0.00030 -0.00068 1.99149 A10 1.77057 0.00006 0.00013 -0.00073 -0.00060 1.76998 A11 1.99788 -0.00008 -0.00099 0.00164 0.00065 1.99853 A12 2.05267 0.00004 0.00068 -0.00019 0.00048 2.05315 A13 1.81711 -0.00010 -0.00010 -0.00028 -0.00037 1.81674 A14 1.93880 0.00010 0.00068 -0.00021 0.00047 1.93928 A15 1.92617 -0.00001 -0.00022 0.00010 -0.00013 1.92604 A16 1.96732 0.00008 0.00055 0.00040 0.00095 1.96827 A17 1.94893 0.00002 0.00014 -0.00053 -0.00040 1.94853 A18 1.86676 -0.00008 -0.00100 0.00049 -0.00051 1.86624 A19 1.78988 0.00005 -0.00005 0.00049 0.00044 1.79032 A20 1.96524 -0.00004 0.00009 -0.00031 -0.00022 1.96502 A21 1.94395 0.00012 0.00106 0.00017 0.00123 1.94518 A22 1.94583 -0.00008 -0.00044 -0.00037 -0.00082 1.94502 A23 1.94844 0.00000 0.00019 -0.00050 -0.00030 1.94813 A24 1.87189 -0.00003 -0.00079 0.00047 -0.00031 1.87158 A25 1.86287 0.00005 -0.00002 -0.00055 -0.00057 1.86230 A26 1.79422 -0.00013 -0.00083 -0.00134 -0.00217 1.79205 A27 1.99690 -0.00001 -0.00071 0.00023 -0.00048 1.99642 A28 1.78747 0.00006 0.00016 0.00169 0.00185 1.78932 A29 1.98990 -0.00009 0.00044 -0.00060 -0.00016 1.98973 A30 2.00921 0.00012 0.00090 0.00059 0.00149 2.01070 A31 1.80446 -0.00019 -0.00015 -0.00015 -0.00030 1.80416 A32 1.96565 0.00018 0.00075 0.00049 0.00124 1.96689 A33 1.90064 0.00018 0.00160 0.00024 0.00184 1.90248 A34 1.95320 0.00010 -0.00048 0.00031 -0.00017 1.95302 A35 1.95442 -0.00013 -0.00001 -0.00177 -0.00177 1.95264 A36 1.88540 -0.00012 -0.00156 0.00080 -0.00075 1.88465 A37 1.63163 0.00005 0.00028 0.00067 0.00095 1.63258 A38 2.00710 -0.00018 -0.00020 -0.00062 -0.00082 2.00627 A39 1.97939 0.00022 0.00150 -0.00049 0.00101 1.98039 A40 1.99011 0.00016 0.00027 0.00134 0.00161 1.99173 A41 1.98730 -0.00015 -0.00103 -0.00128 -0.00230 1.98500 A42 1.86633 -0.00007 -0.00069 0.00033 -0.00036 1.86597 A43 1.91154 0.00008 0.00044 -0.00037 0.00007 1.91161 A44 1.91783 -0.00001 0.00093 -0.00097 -0.00003 1.91780 A45 1.98217 0.00025 0.00086 0.00007 0.00093 1.98310 A46 1.87410 0.00004 0.00034 0.00032 0.00066 1.87476 A47 1.90235 -0.00023 -0.00209 0.00088 -0.00122 1.90113 A48 1.87252 -0.00014 -0.00056 0.00012 -0.00044 1.87209 A49 1.91631 0.00002 -0.00007 0.00013 0.00006 1.91637 A50 1.98848 0.00004 0.00087 -0.00143 -0.00056 1.98793 A51 1.92008 0.00009 0.00081 -0.00033 0.00049 1.92057 A52 1.88215 -0.00012 -0.00121 0.00027 -0.00094 1.88121 A53 1.87215 0.00001 0.00044 0.00017 0.00062 1.87277 A54 1.88064 -0.00005 -0.00091 0.00128 0.00038 1.88102 A55 1.93860 0.00002 0.00069 -0.00085 -0.00016 1.93843 A56 1.93200 0.00010 -0.00026 0.00072 0.00046 1.93247 A57 1.92832 0.00012 0.00027 0.00074 0.00101 1.92933 A58 1.90332 -0.00013 -0.00106 0.00012 -0.00094 1.90237 A59 1.87726 -0.00003 0.00016 0.00012 0.00029 1.87755 A60 1.88259 -0.00011 0.00018 -0.00088 -0.00070 1.88189 A61 1.89279 0.00009 0.00066 -0.00061 0.00005 1.89284 D1 1.28012 -0.00003 -0.00132 -0.00224 -0.00356 1.27656 D2 -0.56355 -0.00009 -0.00168 -0.00126 -0.00294 -0.56649 D3 -2.80971 -0.00011 -0.00233 -0.00028 -0.00261 -2.81232 D4 -2.87765 0.00002 -0.00095 -0.00254 -0.00349 -2.88114 D5 1.56187 -0.00005 -0.00131 -0.00156 -0.00287 1.55900 D6 -0.68429 -0.00006 -0.00195 -0.00058 -0.00254 -0.68683 D7 -0.79511 0.00005 -0.00059 -0.00308 -0.00367 -0.79878 D8 -2.63879 -0.00001 -0.00094 -0.00210 -0.00304 -2.64183 D9 1.39824 -0.00003 -0.00159 -0.00112 -0.00271 1.39553 D10 -0.04929 0.00013 0.00198 0.00298 0.00497 -0.04433 D11 -2.16079 0.00004 0.00226 0.00245 0.00471 -2.15608 D12 2.03146 -0.00004 0.00265 0.00097 0.00362 2.03508 D13 -2.14363 0.00017 0.00224 0.00299 0.00523 -2.13839 D14 2.02806 0.00008 0.00251 0.00246 0.00497 2.03304 D15 -0.06287 0.00001 0.00290 0.00098 0.00388 -0.05899 D16 1.99664 0.00009 0.00181 0.00305 0.00486 2.00150 D17 -0.11485 0.00000 0.00209 0.00251 0.00460 -0.11025 D18 -2.20579 -0.00007 0.00247 0.00104 0.00351 -2.20228 D19 2.94453 0.00015 -0.00617 0.02143 0.01526 2.95978 D20 -1.32152 0.00029 -0.00600 0.02183 0.01583 -1.30570 D21 0.85273 0.00023 -0.00627 0.02220 0.01593 0.86866 D22 -1.25604 -0.00004 -0.00085 -0.00031 -0.00116 -1.25720 D23 0.86600 0.00004 0.00012 -0.00011 0.00001 0.86601 D24 2.93349 -0.00001 -0.00084 0.00043 -0.00041 2.93308 D25 0.60845 -0.00006 -0.00058 -0.00127 -0.00184 0.60661 D26 2.73049 0.00002 0.00039 -0.00106 -0.00067 2.72982 D27 -1.48520 -0.00002 -0.00057 -0.00053 -0.00110 -1.48630 D28 2.83740 -0.00002 -0.00023 -0.00105 -0.00128 2.83612 D29 -1.32374 0.00007 0.00073 -0.00084 -0.00011 -1.32386 D30 0.74374 0.00002 -0.00023 -0.00031 -0.00054 0.74321 D31 0.92958 -0.00002 0.00050 -0.00090 -0.00040 0.92919 D32 -1.14010 -0.00017 0.00009 -0.00262 -0.00252 -1.14262 D33 2.98746 -0.00010 -0.00005 -0.00214 -0.00220 2.98526 D34 -0.95254 -0.00007 -0.00026 -0.00058 -0.00084 -0.95339 D35 -3.02223 -0.00022 -0.00067 -0.00230 -0.00297 -3.02520 D36 1.10533 -0.00015 -0.00082 -0.00182 -0.00264 1.10269 D37 3.13764 -0.00004 0.00050 -0.00200 -0.00150 3.13613 D38 1.06795 -0.00019 0.00009 -0.00372 -0.00363 1.06432 D39 -1.08767 -0.00012 -0.00006 -0.00324 -0.00331 -1.09098 D40 1.04492 0.00006 0.00388 -0.00216 0.00171 1.04663 D41 -3.12118 -0.00002 0.00282 -0.00210 0.00073 -3.12045 D42 -1.03692 -0.00001 0.00305 -0.00225 0.00080 -1.03611 D43 -3.14133 0.00004 0.00372 -0.00099 0.00273 -3.13860 D44 -1.02424 -0.00003 0.00266 -0.00092 0.00174 -1.02250 D45 1.06002 -0.00002 0.00289 -0.00108 0.00182 1.06183 D46 -1.06523 0.00009 0.00359 -0.00076 0.00283 -1.06240 D47 1.05186 0.00002 0.00254 -0.00069 0.00185 1.05370 D48 3.13611 0.00002 0.00277 -0.00085 0.00192 3.13804 D49 0.00271 0.00013 0.00116 0.00160 0.00276 0.00547 D50 2.09615 0.00004 0.00064 0.00130 0.00195 2.09810 D51 -2.08344 0.00005 0.00045 0.00182 0.00227 -2.08117 D52 -2.10028 0.00004 0.00009 0.00182 0.00191 -2.09837 D53 -0.00684 -0.00005 -0.00042 0.00152 0.00110 -0.00574 D54 2.09675 -0.00004 -0.00061 0.00203 0.00142 2.09817 D55 2.08092 0.00007 0.00090 0.00128 0.00218 2.08311 D56 -2.10882 -0.00002 0.00039 0.00098 0.00137 -2.10745 D57 -0.00523 -0.00001 0.00020 0.00150 0.00170 -0.00353 D58 1.25120 -0.00004 -0.00095 -0.00059 -0.00154 1.24966 D59 -0.62276 -0.00008 -0.00079 -0.00174 -0.00254 -0.62529 D60 -2.81376 -0.00013 -0.00091 -0.00165 -0.00255 -2.81632 D61 -0.85568 0.00002 -0.00081 -0.00033 -0.00113 -0.85682 D62 -2.72963 -0.00002 -0.00065 -0.00148 -0.00213 -2.73177 D63 1.36255 -0.00007 -0.00076 -0.00139 -0.00215 1.36040 D64 -2.94897 0.00012 0.00036 -0.00034 0.00003 -2.94895 D65 1.46026 0.00008 0.00052 -0.00149 -0.00097 1.45929 D66 -0.73074 0.00003 0.00041 -0.00140 -0.00099 -0.73173 D67 -1.22692 -0.00007 -0.00128 -0.00207 -0.00335 -1.23027 D68 0.89298 0.00008 -0.00072 -0.00142 -0.00214 0.89085 D69 3.01298 -0.00011 -0.00307 -0.00143 -0.00450 3.00848 D70 0.65181 -0.00016 -0.00213 -0.00307 -0.00520 0.64662 D71 2.77172 -0.00002 -0.00157 -0.00241 -0.00398 2.76773 D72 -1.39147 -0.00020 -0.00393 -0.00243 -0.00635 -1.39782 D73 2.83389 -0.00003 -0.00064 -0.00151 -0.00215 2.83174 D74 -1.32939 0.00012 -0.00008 -0.00085 -0.00094 -1.33033 D75 0.79060 -0.00007 -0.00244 -0.00087 -0.00330 0.78730 D76 0.96998 0.00006 0.00068 0.00135 0.00204 0.97201 D77 3.05364 -0.00006 0.00070 0.00144 0.00214 3.05578 D78 -1.08130 -0.00016 -0.00085 0.00193 0.00108 -1.08022 D79 -0.96091 0.00003 0.00092 0.00182 0.00275 -0.95817 D80 1.12275 -0.00010 0.00094 0.00191 0.00285 1.12560 D81 -3.01220 -0.00019 -0.00061 0.00240 0.00179 -3.01040 D82 -3.13022 0.00003 -0.00027 0.00102 0.00075 -3.12947 D83 -1.04656 -0.00010 -0.00026 0.00110 0.00085 -1.04571 D84 1.10168 -0.00019 -0.00181 0.00160 -0.00021 1.10147 D85 3.00788 -0.00009 0.00349 -0.01549 -0.01200 2.99588 D86 -1.22063 -0.00001 0.00473 -0.01589 -0.01117 -1.23179 D87 0.87672 -0.00003 0.00527 -0.01639 -0.01112 0.86560 D88 1.15195 -0.00014 0.00308 -0.01678 -0.01370 1.13825 D89 -3.07655 -0.00006 0.00431 -0.01718 -0.01287 -3.08942 D90 -0.97920 -0.00007 0.00486 -0.01768 -0.01282 -0.99202 D91 -1.06075 0.00000 0.00476 -0.01632 -0.01156 -1.07231 D92 0.99393 0.00008 0.00600 -0.01672 -0.01073 0.98320 D93 3.09128 0.00007 0.00654 -0.01722 -0.01068 3.08059 D94 -3.01609 -0.00004 0.00512 -0.01758 -0.01246 -3.02855 D95 -0.90316 -0.00015 0.00410 -0.01811 -0.01401 -0.91717 D96 1.21060 -0.00011 0.00413 -0.01768 -0.01355 1.19705 D97 -1.17815 0.00006 0.00574 -0.01776 -0.01202 -1.19017 D98 0.93478 -0.00006 0.00472 -0.01829 -0.01357 0.92121 D99 3.04854 -0.00002 0.00475 -0.01786 -0.01310 3.03543 D100 1.03622 0.00009 0.00484 -0.01667 -0.01183 1.02439 D101 -3.13404 -0.00002 0.00382 -0.01720 -0.01338 3.13577 D102 -1.02028 0.00002 0.00386 -0.01677 -0.01291 -1.03319 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.031617 0.001800 NO RMS Displacement 0.006010 0.001200 NO Predicted change in Energy=-2.050467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012653 -0.007328 0.019877 2 6 0 -0.005346 0.009340 1.563431 3 6 0 1.492281 -0.015135 1.940340 4 6 0 1.944722 -1.460210 1.597736 5 6 0 0.653686 -2.095627 1.055503 6 6 0 0.396260 -1.465535 -0.322699 7 1 0 1.276803 -1.515948 -0.963810 8 1 0 -0.427560 -1.951845 -0.843926 9 6 0 -0.440234 -1.442600 1.932327 10 6 0 -1.867793 -1.810793 1.527423 11 1 0 -2.029394 -2.878996 1.689718 12 1 0 -2.582045 -1.273191 2.154539 13 1 0 -2.102141 -1.572286 0.495555 14 6 0 -0.304845 -1.758871 3.422372 15 1 0 -0.513222 -2.816688 3.596451 16 1 0 0.679297 -1.542606 3.830956 17 1 0 -1.036574 -1.185403 3.994508 18 1 0 0.655883 -3.185563 1.051293 19 1 0 2.742487 -1.484200 0.855948 20 1 0 2.309238 -1.983242 2.480589 21 1 0 2.048706 0.743475 1.388556 22 1 0 1.620125 0.205474 2.999630 23 6 0 -0.786658 1.151479 2.172260 24 1 0 -1.833369 1.113138 1.873107 25 1 0 -0.727193 1.122596 3.261940 26 1 0 -0.383781 2.111194 1.840717 27 8 0 -1.292465 0.353959 -0.482592 28 1 0 -1.219025 0.492579 -1.429089 29 1 0 0.720460 0.715200 -0.351622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543662 0.000000 3 C 2.439891 1.544521 0.000000 4 C 2.903760 2.442033 1.552521 0.000000 5 C 2.424360 2.263450 2.411353 1.537708 0.000000 6 C 1.552719 2.427763 2.902803 2.466949 1.537116 7 H 2.215010 3.218285 3.276119 2.647780 2.191330 8 H 2.167821 3.133669 3.897277 3.439642 2.190342 9 C 2.429053 1.559917 2.402568 2.408377 1.546585 10 C 2.994450 2.604398 3.832099 3.829246 2.581027 11 H 3.886141 3.529193 4.546064 4.220784 2.866150 12 H 3.572250 2.938311 4.269510 4.564716 3.514860 13 H 2.653549 2.835216 4.175164 4.195768 2.860422 14 C 3.838001 2.583008 2.909759 2.911881 2.575705 15 H 4.575473 3.518173 3.822753 3.446213 2.887563 16 H 4.166557 2.831774 2.562916 2.568144 2.830128 17 H 4.270126 2.898444 3.461826 3.835123 3.510448 18 H 3.407629 3.302562 3.397289 2.221834 1.089946 19 H 3.235887 3.206522 2.212933 1.089611 2.185579 20 H 3.917974 3.188866 2.198348 1.088974 2.187316 21 H 2.585767 2.188303 1.090672 2.216032 3.180803 22 H 3.404435 2.177910 1.089545 2.201176 3.163653 23 C 2.564112 1.511820 2.570668 3.822491 3.723632 24 H 2.829296 2.157761 3.512473 4.579511 4.141267 25 H 3.506889 2.155303 2.822610 4.071805 4.139101 26 H 2.818036 2.153575 2.837394 4.270350 4.403435 27 O 1.421591 2.441649 3.709668 4.254216 3.486217 28 H 1.950574 3.265227 4.354538 4.794199 4.047104 29 H 1.094310 2.166209 2.526299 3.167211 3.144076 6 7 8 9 10 6 C 0.000000 7 H 1.090376 0.000000 8 H 1.089428 1.763301 0.000000 9 C 2.405284 3.367670 2.822600 0.000000 10 C 2.944163 4.022643 2.778033 1.528869 0.000000 11 H 3.454199 4.453094 3.137648 2.155811 1.092479 12 H 3.878660 4.967266 3.754087 2.159961 1.091992 13 H 2.631148 3.681057 2.177727 2.200697 1.084692 14 C 3.821407 4.668962 4.272422 1.529245 2.456895 15 H 4.244115 5.068737 4.524626 2.159341 2.669749 16 H 4.164000 4.831925 4.821527 2.206387 3.444685 17 H 4.557386 5.481413 4.936474 2.162028 2.677414 18 H 2.216699 2.689571 2.507541 2.239556 2.913011 19 H 2.625708 2.336826 3.627322 3.360065 4.670356 20 H 3.433065 3.626040 4.306210 2.855255 4.287873 21 H 3.246337 3.351784 4.287263 3.356998 4.677878 22 H 3.915097 4.334745 4.860037 2.846113 4.289324 23 C 3.804324 4.605211 4.342459 2.628083 3.218652 24 H 4.054918 4.963200 4.330437 2.911379 2.944496 25 H 4.561821 5.369811 5.138103 2.903524 3.593646 26 H 4.252272 4.876378 4.870062 3.555422 4.205048 27 O 2.487552 3.213916 2.489046 3.128219 3.009538 28 H 2.769016 3.237255 2.635154 3.956077 3.803602 29 H 2.204892 2.379561 2.945071 3.349587 4.075600 11 12 13 14 15 11 H 0.000000 12 H 1.760708 0.000000 13 H 1.771668 1.752711 0.000000 14 C 2.689021 2.651211 3.439672 0.000000 15 H 2.436860 2.956606 3.699832 1.092108 0.000000 16 H 3.702410 3.676861 4.343061 1.087312 1.760789 17 H 3.027541 2.404511 3.678014 1.091620 1.758817 18 H 2.777100 3.918992 3.243178 2.929243 2.825015 19 H 5.040980 5.484661 4.858813 3.993521 4.459319 20 H 4.500175 4.953295 4.854844 2.787603 3.147390 21 H 5.462957 5.108574 4.836294 3.992161 4.910503 22 H 4.954676 4.534188 4.825566 2.782602 3.747109 23 C 4.245228 3.017076 3.458429 3.203913 4.224859 24 H 4.001149 2.516801 3.030082 3.603476 4.489569 25 H 4.492254 3.225927 4.099483 2.916671 3.959247 26 H 5.256694 4.047827 4.281384 4.181538 5.232912 27 O 3.964088 3.356351 2.307112 4.548427 5.224826 28 H 4.663815 4.221155 2.957670 5.425994 6.058502 29 H 4.964576 4.597943 3.730601 4.627668 5.439070 16 17 18 19 20 16 H 0.000000 17 H 1.760272 0.000000 18 H 3.228991 3.940504 0.000000 19 H 3.620889 4.921498 2.699391 0.000000 20 H 2.162027 3.758053 2.494403 1.753912 0.000000 21 H 3.614798 4.475546 4.182229 2.393228 2.948797 22 H 2.152219 3.159489 4.028016 2.951282 2.352607 23 C 3.486888 2.973896 4.706105 4.597210 4.416573 24 H 4.147244 3.227772 5.034936 5.359033 5.207475 25 H 3.066806 2.441154 5.035881 4.962143 4.413237 26 H 4.294350 3.991554 5.455247 4.865200 4.942286 27 O 5.107984 4.741260 4.321698 4.631561 5.216821 28 H 5.950938 5.680168 4.816253 4.982231 5.819270 29 H 4.753245 5.058489 4.145877 3.222449 4.222230 21 22 23 24 25 21 H 0.000000 22 H 1.751766 0.000000 23 C 2.969840 2.715155 0.000000 24 H 3.929624 3.744266 1.089296 0.000000 25 H 3.370299 2.533737 1.091683 1.775548 0.000000 26 H 2.827029 2.998414 1.092375 1.760247 1.764974 27 O 3.849201 4.542147 2.817822 2.533427 3.864176 28 H 4.322052 5.268467 3.686571 3.415700 4.758631 29 H 2.189351 3.507151 2.971822 3.410252 3.914014 26 27 28 29 26 H 0.000000 27 O 3.051450 0.000000 28 H 3.742883 0.959408 0.000000 29 H 2.823915 2.049272 2.229820 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 -1.339710 0.652143 0.198854 2 6 0 -0.188601 -0.211044 0.758092 3 6 0 0.740738 0.800028 1.464923 4 6 0 1.411361 1.575904 0.299331 5 6 0 0.781606 0.924105 -0.942889 6 6 0 -0.680822 1.394527 -0.995159 7 1 0 -0.762457 2.478747 -0.913156 8 1 0 -1.172804 1.089033 -1.917916 9 6 0 0.642679 -0.555900 -0.516030 10 6 0 -0.078056 -1.435734 -1.537731 11 1 0 0.518863 -1.499296 -2.450506 12 1 0 -0.184467 -2.449301 -1.145551 13 1 0 -1.071876 -1.082656 -1.791136 14 6 0 1.977447 -1.235198 -0.206934 15 1 0 2.558091 -1.344998 -1.125354 16 1 0 2.590424 -0.695737 0.511042 17 1 0 1.804182 -2.237464 0.189393 18 1 0 1.334230 1.090597 -1.867481 19 1 0 1.205774 2.645334 0.335472 20 1 0 2.493521 1.454826 0.310919 21 1 0 0.176871 1.449767 2.135338 22 1 0 1.476263 0.276479 2.074847 23 6 0 -0.644871 -1.358971 1.629690 24 1 0 -1.292940 -2.037304 1.076122 25 1 0 0.211461 -1.918083 2.011609 26 1 0 -1.211152 -0.987828 2.486931 27 8 0 -2.442304 -0.161298 -0.179989 28 1 0 -3.190913 0.409259 -0.365764 29 1 0 -1.675277 1.349854 0.972228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4165347 1.1779961 1.0999854 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 721.0461695707 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= 7.74D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567382/Gau-28575.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001590 -0.000258 0.001564 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) = -467.082797792 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 0.000071740 -0.000091320 0.000191054 2 6 0.000065364 -0.000537748 -0.000147658 3 6 -0.000055627 0.000140488 -0.000087226 4 6 0.000200183 -0.000022886 0.000025379 5 6 0.000017931 -0.000001890 0.000082674 6 6 -0.000153268 0.000192031 -0.000121447 7 1 -0.000144242 -0.000055887 -0.000002386 8 1 0.000064359 0.000006467 0.000016829 9 6 -0.000175274 0.000145786 0.000060927 10 6 0.000113043 0.000089817 0.000266049 11 1 -0.000059332 0.000059623 -0.000086422 12 1 0.000078450 -0.000036724 -0.000113115 13 1 0.000008525 -0.000116521 0.000044109 14 6 -0.000205508 -0.000044436 -0.000048657 15 1 0.000070064 0.000128231 -0.000015037 16 1 -0.000211736 -0.000142825 0.000090716 17 1 0.000120341 -0.000086512 0.000035984 18 1 0.000069876 0.000157525 0.000025315 19 1 -0.000042245 -0.000002137 0.000082987 20 1 0.000106278 0.000066835 -0.000256089 21 1 0.000038667 -0.000079783 0.000116445 22 1 -0.000011673 -0.000005091 -0.000157793 23 6 0.000041546 0.000132704 -0.000168800 24 1 0.000102739 -0.000008757 0.000114641 25 1 -0.000015688 0.000017075 -0.000076877 26 1 -0.000055749 -0.000154231 0.000054827 27 8 0.000041267 0.000546399 0.000147182 28 1 -0.000097875 -0.000289782 -0.000148540 29 1 0.000017846 -0.000006451 0.000074928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546399 RMS 0.000136816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256408 RMS 0.000081691 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= -1.26D-05 DEPred=-2.05D-05 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 5.4476D-01 1.9435D-01 Trust test= 6.16D-01 RLast= 6.48D-02 DXMaxT set to 3.24D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00141 0.00234 0.00388 0.00454 0.00719 Eigenvalues --- 0.00856 0.02195 0.02615 0.02956 0.03308 Eigenvalues --- 0.03557 0.03746 0.04268 0.04315 0.04552 Eigenvalues --- 0.04931 0.05027 0.05115 0.05150 0.05326 Eigenvalues --- 0.05421 0.05504 0.05609 0.05632 0.05652 Eigenvalues --- 0.05919 0.06144 0.06286 0.06708 0.06741 Eigenvalues --- 0.06866 0.07095 0.07947 0.08415 0.09040 Eigenvalues --- 0.10367 0.10570 0.11204 0.12329 0.14668 Eigenvalues --- 0.15415 0.15934 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16043 0.16118 0.16570 Eigenvalues --- 0.17737 0.23555 0.23716 0.25246 0.25707 Eigenvalues --- 0.26098 0.27952 0.28066 0.28157 0.29189 Eigenvalues --- 0.29577 0.30464 0.31779 0.32002 0.32050 Eigenvalues --- 0.32054 0.32108 0.32119 0.32170 0.32201 Eigenvalues --- 0.32220 0.32232 0.32239 0.32263 0.32301 Eigenvalues --- 0.32380 0.32759 0.33724 0.39154 0.44736 Eigenvalues --- 0.59530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.13178472D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94187 0.19307 -0.10229 -0.06373 0.03108 Iteration 1 RMS(Cart)= 0.00646857 RMS(Int)= 0.00006154 Iteration 2 RMS(Cart)= 0.00006494 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91710 -0.00023 -0.00026 -0.00011 -0.00037 2.91673 R2 2.93421 -0.00017 0.00025 -0.00011 0.00014 2.93436 R3 2.68642 0.00010 -0.00007 -0.00006 -0.00013 2.68629 R4 2.06795 -0.00002 0.00021 0.00068 0.00088 2.06883 R5 2.91872 0.00000 -0.00020 -0.00103 -0.00123 2.91750 R6 2.94782 -0.00002 -0.00039 0.00064 0.00025 2.94806 R7 2.85693 -0.00007 0.00021 -0.00001 0.00020 2.85713 R8 2.93384 -0.00005 0.00024 0.00034 0.00059 2.93443 R9 2.06107 -0.00010 0.00014 0.00025 0.00039 2.06146 R10 2.05894 -0.00015 0.00032 0.00002 0.00034 2.05928 R11 2.90585 0.00012 -0.00017 0.00015 -0.00002 2.90582 R12 2.05907 -0.00010 0.00018 0.00013 0.00032 2.05938 R13 2.05786 -0.00020 0.00026 0.00025 0.00051 2.05838 R14 2.90473 0.00007 -0.00033 -0.00037 -0.00070 2.90402 R15 2.92262 0.00010 -0.00040 -0.00034 -0.00073 2.92189 R16 2.05970 -0.00016 0.00039 0.00047 0.00087 2.06057 R17 2.06051 -0.00010 0.00019 0.00027 0.00046 2.06097 R18 2.05872 -0.00007 0.00028 0.00010 0.00038 2.05910 R19 2.88914 -0.00016 -0.00017 -0.00013 -0.00031 2.88884 R20 2.88985 0.00007 -0.00027 0.00009 -0.00018 2.88968 R21 2.06449 -0.00006 0.00014 0.00022 0.00035 2.06484 R22 2.06357 -0.00014 0.00021 0.00018 0.00039 2.06396 R23 2.04977 -0.00006 0.00039 0.00020 0.00059 2.05036 R24 2.06379 -0.00014 0.00018 0.00006 0.00024 2.06403 R25 2.05472 -0.00019 0.00035 -0.00015 0.00020 2.05492 R26 2.06286 -0.00010 0.00017 0.00021 0.00037 2.06324 R27 2.05847 -0.00012 0.00027 0.00039 0.00066 2.05913 R28 2.06298 -0.00009 0.00014 -0.00004 0.00010 2.06308 R29 2.06429 -0.00017 0.00025 0.00020 0.00045 2.06474 R30 1.81302 0.00011 -0.00012 -0.00002 -0.00014 1.81288 A1 1.80237 0.00000 0.00007 0.00055 0.00060 1.80297 A2 1.93365 -0.00007 -0.00025 -0.00025 -0.00050 1.93315 A3 1.90621 0.00004 0.00007 -0.00067 -0.00060 1.90561 A4 1.97989 0.00009 -0.00004 0.00093 0.00090 1.98079 A5 1.94845 -0.00004 0.00034 -0.00052 -0.00018 1.94827 A6 1.89160 -0.00002 -0.00018 -0.00008 -0.00026 1.89134 A7 1.82186 -0.00001 0.00052 -0.00115 -0.00063 1.82123 A8 1.79784 0.00010 -0.00008 0.00050 0.00042 1.79826 A9 1.99149 -0.00011 0.00014 -0.00134 -0.00121 1.99028 A10 1.76998 0.00008 -0.00083 0.00061 -0.00021 1.76976 A11 1.99853 0.00000 0.00008 0.00119 0.00127 1.99980 A12 2.05315 -0.00004 0.00012 0.00018 0.00030 2.05345 A13 1.81674 0.00006 0.00004 -0.00078 -0.00076 1.81599 A14 1.93928 0.00001 -0.00027 0.00053 0.00026 1.93954 A15 1.92604 -0.00001 0.00016 0.00005 0.00022 1.92626 A16 1.96827 -0.00006 0.00006 0.00017 0.00024 1.96851 A17 1.94853 0.00002 0.00001 0.00008 0.00010 1.94863 A18 1.86624 -0.00002 -0.00001 -0.00004 -0.00005 1.86619 A19 1.79032 -0.00013 0.00019 0.00050 0.00068 1.79100 A20 1.96502 0.00001 0.00028 -0.00062 -0.00034 1.96468 A21 1.94518 0.00007 -0.00005 0.00077 0.00073 1.94591 A22 1.94502 0.00008 0.00006 -0.00035 -0.00028 1.94474 A23 1.94813 0.00005 -0.00044 0.00045 0.00001 1.94815 A24 1.87158 -0.00009 -0.00005 -0.00069 -0.00074 1.87085 A25 1.86230 -0.00001 0.00045 -0.00052 -0.00007 1.86222 A26 1.79205 0.00014 0.00000 0.00130 0.00129 1.79334 A27 1.99642 -0.00004 0.00010 -0.00045 -0.00035 1.99607 A28 1.78932 -0.00006 -0.00095 -0.00047 -0.00143 1.78789 A29 1.98973 0.00001 0.00000 -0.00042 -0.00042 1.98931 A30 2.01070 -0.00003 0.00033 0.00066 0.00099 2.01169 A31 1.80416 -0.00001 0.00010 -0.00089 -0.00080 1.80336 A32 1.96689 0.00000 0.00018 0.00067 0.00085 1.96774 A33 1.90248 0.00005 0.00029 0.00092 0.00121 1.90369 A34 1.95302 -0.00002 -0.00039 0.00016 -0.00023 1.95279 A35 1.95264 0.00002 -0.00024 -0.00092 -0.00115 1.95149 A36 1.88465 -0.00004 0.00007 0.00006 0.00012 1.88477 A37 1.63258 -0.00014 0.00068 -0.00047 0.00019 1.63277 A38 2.00627 0.00006 -0.00001 -0.00082 -0.00082 2.00545 A39 1.98039 0.00016 -0.00048 0.00207 0.00159 1.98198 A40 1.99173 0.00005 -0.00068 0.00061 -0.00007 1.99166 A41 1.98500 0.00012 -0.00028 0.00033 0.00006 1.98506 A42 1.86597 -0.00020 0.00067 -0.00144 -0.00077 1.86520 A43 1.91161 0.00010 -0.00014 0.00024 0.00010 1.91171 A44 1.91780 0.00003 0.00020 -0.00049 -0.00029 1.91751 A45 1.98310 0.00001 -0.00016 0.00013 -0.00003 1.98307 A46 1.87476 -0.00002 0.00015 0.00044 0.00059 1.87535 A47 1.90113 -0.00011 -0.00024 -0.00024 -0.00048 1.90065 A48 1.87209 -0.00001 0.00020 -0.00006 0.00014 1.87223 A49 1.91637 -0.00005 0.00004 -0.00046 -0.00042 1.91596 A50 1.98793 0.00026 -0.00016 0.00030 0.00015 1.98807 A51 1.92057 0.00009 -0.00010 0.00052 0.00041 1.92099 A52 1.88121 -0.00013 0.00002 -0.00075 -0.00074 1.88047 A53 1.87277 -0.00004 0.00024 -0.00025 0.00000 1.87276 A54 1.88102 -0.00015 -0.00002 0.00060 0.00058 1.88161 A55 1.93843 0.00003 0.00001 -0.00055 -0.00053 1.93790 A56 1.93247 0.00003 -0.00002 0.00066 0.00064 1.93311 A57 1.92933 -0.00001 0.00018 0.00067 0.00085 1.93018 A58 1.90237 -0.00005 -0.00017 -0.00032 -0.00050 1.90188 A59 1.87755 0.00001 0.00003 0.00024 0.00028 1.87782 A60 1.88189 -0.00001 -0.00004 -0.00073 -0.00077 1.88113 A61 1.89284 0.00004 -0.00006 -0.00004 -0.00010 1.89274 D1 1.27656 0.00008 0.00130 0.00482 0.00612 1.28268 D2 -0.56649 -0.00004 0.00205 0.00436 0.00640 -0.56008 D3 -2.81232 0.00001 0.00186 0.00463 0.00649 -2.80583 D4 -2.88114 0.00015 0.00116 0.00613 0.00728 -2.87385 D5 1.55900 0.00003 0.00192 0.00566 0.00757 1.56657 D6 -0.68683 0.00007 0.00173 0.00593 0.00766 -0.67917 D7 -0.79878 0.00010 0.00083 0.00545 0.00628 -0.79250 D8 -2.64183 -0.00002 0.00158 0.00498 0.00657 -2.63526 D9 1.39553 0.00003 0.00140 0.00525 0.00666 1.40218 D10 -0.04433 -0.00007 -0.00232 -0.00540 -0.00773 -0.05206 D11 -2.15608 -0.00005 -0.00201 -0.00538 -0.00740 -2.16348 D12 2.03508 -0.00003 -0.00242 -0.00651 -0.00892 2.02615 D13 -2.13839 -0.00003 -0.00204 -0.00593 -0.00798 -2.14637 D14 2.03304 -0.00001 -0.00174 -0.00591 -0.00764 2.02539 D15 -0.05899 0.00001 -0.00214 -0.00703 -0.00917 -0.06816 D16 2.00150 -0.00004 -0.00204 -0.00613 -0.00817 1.99332 D17 -0.11025 -0.00001 -0.00173 -0.00611 -0.00784 -0.11810 D18 -2.20228 0.00000 -0.00214 -0.00723 -0.00937 -2.21165 D19 2.95978 0.00019 0.00030 0.02827 0.02858 2.98836 D20 -1.30570 0.00020 0.00020 0.02937 0.02957 -1.27612 D21 0.86866 0.00019 0.00048 0.02930 0.02978 0.89843 D22 -1.25720 -0.00005 0.00199 0.00278 0.00477 -1.25243 D23 0.86601 -0.00008 0.00194 0.00279 0.00473 0.87074 D24 2.93308 -0.00010 0.00187 0.00310 0.00497 2.93805 D25 0.60661 0.00008 0.00178 0.00319 0.00496 0.61157 D26 2.72982 0.00005 0.00174 0.00319 0.00492 2.73475 D27 -1.48630 0.00003 0.00166 0.00351 0.00517 -1.48113 D28 2.83612 0.00009 0.00138 0.00458 0.00596 2.84208 D29 -1.32386 0.00006 0.00133 0.00459 0.00592 -1.31794 D30 0.74321 0.00004 0.00126 0.00490 0.00617 0.74937 D31 0.92919 0.00007 -0.00051 -0.00161 -0.00212 0.92706 D32 -1.14262 0.00008 -0.00009 -0.00179 -0.00189 -1.14451 D33 2.98526 0.00018 -0.00061 -0.00087 -0.00148 2.98378 D34 -0.95339 0.00003 -0.00079 -0.00072 -0.00151 -0.95489 D35 -3.02520 0.00004 -0.00038 -0.00089 -0.00127 -3.02647 D36 1.10269 0.00014 -0.00089 0.00003 -0.00086 1.10182 D37 3.13613 -0.00002 -0.00032 -0.00285 -0.00316 3.13297 D38 1.06432 -0.00001 0.00010 -0.00302 -0.00292 1.06140 D39 -1.09098 0.00009 -0.00042 -0.00210 -0.00252 -1.09350 D40 1.04663 0.00006 -0.00046 0.00326 0.00280 1.04944 D41 -3.12045 0.00004 -0.00068 0.00293 0.00225 -3.11820 D42 -1.03611 0.00005 -0.00063 0.00288 0.00225 -1.03386 D43 -3.13860 -0.00003 0.00041 0.00158 0.00199 -3.13661 D44 -1.02250 -0.00006 0.00019 0.00125 0.00144 -1.02106 D45 1.06183 -0.00005 0.00024 0.00120 0.00144 1.06327 D46 -1.06240 0.00005 -0.00057 0.00359 0.00302 -1.05938 D47 1.05370 0.00003 -0.00079 0.00325 0.00247 1.05617 D48 3.13804 0.00003 -0.00074 0.00320 0.00247 3.14050 D49 0.00547 -0.00004 -0.00238 -0.00427 -0.00665 -0.00118 D50 2.09810 -0.00002 -0.00205 -0.00469 -0.00674 2.09136 D51 -2.08117 -0.00006 -0.00195 -0.00546 -0.00741 -2.08858 D52 -2.09837 -0.00006 -0.00211 -0.00450 -0.00662 -2.10499 D53 -0.00574 -0.00003 -0.00178 -0.00492 -0.00670 -0.01244 D54 2.09817 -0.00008 -0.00168 -0.00569 -0.00737 2.09080 D55 2.08311 -0.00001 -0.00216 -0.00463 -0.00679 2.07632 D56 -2.10745 0.00002 -0.00183 -0.00505 -0.00687 -2.11432 D57 -0.00353 -0.00003 -0.00173 -0.00582 -0.00754 -0.01108 D58 1.24966 -0.00001 0.00125 0.00351 0.00475 1.25441 D59 -0.62529 0.00001 0.00215 0.00370 0.00585 -0.61944 D60 -2.81632 -0.00003 0.00168 0.00222 0.00389 -2.81242 D61 -0.85682 0.00001 0.00078 0.00411 0.00489 -0.85193 D62 -2.73177 0.00003 0.00168 0.00430 0.00598 -2.72578 D63 1.36040 -0.00001 0.00121 0.00282 0.00403 1.36442 D64 -2.94895 0.00003 0.00109 0.00492 0.00601 -2.94294 D65 1.45929 0.00005 0.00199 0.00511 0.00710 1.46639 D66 -0.73173 0.00001 0.00152 0.00363 0.00515 -0.72659 D67 -1.23027 -0.00001 0.00197 0.00387 0.00584 -1.22443 D68 0.89085 -0.00002 0.00205 0.00420 0.00625 0.89709 D69 3.00848 -0.00007 0.00169 0.00373 0.00542 3.01389 D70 0.64662 0.00011 0.00174 0.00494 0.00668 0.65329 D71 2.76773 0.00010 0.00182 0.00527 0.00708 2.77482 D72 -1.39782 0.00005 0.00146 0.00479 0.00626 -1.39157 D73 2.83174 0.00004 0.00149 0.00517 0.00666 2.83839 D74 -1.33033 0.00003 0.00156 0.00550 0.00706 -1.32327 D75 0.78730 -0.00001 0.00121 0.00503 0.00624 0.79353 D76 0.97201 -0.00002 -0.00062 -0.00243 -0.00305 0.96896 D77 3.05578 -0.00001 -0.00049 -0.00342 -0.00391 3.05187 D78 -1.08022 -0.00016 -0.00035 -0.00462 -0.00497 -1.08520 D79 -0.95817 -0.00003 -0.00080 -0.00213 -0.00292 -0.96109 D80 1.12560 -0.00002 -0.00066 -0.00312 -0.00378 1.12182 D81 -3.01040 -0.00017 -0.00052 -0.00433 -0.00484 -3.01525 D82 -3.12947 0.00002 -0.00030 -0.00165 -0.00195 -3.13142 D83 -1.04571 0.00002 -0.00017 -0.00264 -0.00281 -1.04852 D84 1.10147 -0.00013 -0.00003 -0.00384 -0.00387 1.09760 D85 2.99588 -0.00008 0.00160 -0.00736 -0.00576 2.99012 D86 -1.23179 -0.00003 0.00183 -0.00698 -0.00515 -1.23695 D87 0.86560 -0.00002 0.00213 -0.00732 -0.00519 0.86040 D88 1.13825 0.00003 0.00119 -0.00665 -0.00546 1.13279 D89 -3.08942 0.00008 0.00142 -0.00627 -0.00485 -3.09427 D90 -0.99202 0.00009 0.00171 -0.00661 -0.00490 -0.99692 D91 -1.07231 0.00000 0.00151 -0.00639 -0.00488 -1.07719 D92 0.98320 0.00006 0.00173 -0.00601 -0.00427 0.97893 D93 3.08059 0.00006 0.00203 -0.00635 -0.00432 3.07628 D94 -3.02855 0.00001 -0.00052 -0.01597 -0.01649 -3.04503 D95 -0.91717 -0.00001 -0.00058 -0.01707 -0.01764 -0.93481 D96 1.19705 0.00004 -0.00078 -0.01570 -0.01648 1.18057 D97 -1.19017 0.00000 -0.00013 -0.01517 -0.01530 -1.20547 D98 0.92121 -0.00003 -0.00019 -0.01627 -0.01646 0.90475 D99 3.03543 0.00002 -0.00039 -0.01490 -0.01530 3.02014 D100 1.02439 -0.00002 -0.00069 -0.01526 -0.01595 1.00844 D101 3.13577 -0.00004 -0.00075 -0.01636 -0.01711 3.11866 D102 -1.03319 0.00001 -0.00095 -0.01499 -0.01594 -1.04914 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.035402 0.001800 NO RMS Displacement 0.006463 0.001200 NO Predicted change in Energy=-1.563764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009148 -0.006343 0.021382 2 6 0 -0.005003 0.010105 1.564754 3 6 0 1.491477 -0.013449 1.943612 4 6 0 1.946054 -1.456592 1.594351 5 6 0 0.654526 -2.094624 1.056411 6 6 0 0.392479 -1.466595 -0.321446 7 1 0 1.269744 -1.522107 -0.967028 8 1 0 -0.435818 -1.952063 -0.836748 9 6 0 -0.439262 -1.442273 1.933218 10 6 0 -1.866579 -1.809878 1.527541 11 1 0 -2.026774 -2.879406 1.683649 12 1 0 -2.580829 -1.276217 2.158378 13 1 0 -2.102088 -1.565996 0.496865 14 6 0 -0.305327 -1.760929 3.422790 15 1 0 -0.529983 -2.815559 3.596756 16 1 0 0.683429 -1.561340 3.828993 17 1 0 -1.026579 -1.176246 3.997251 18 1 0 0.659089 -3.185013 1.052790 19 1 0 2.740268 -1.475911 0.848383 20 1 0 2.317214 -1.981839 2.473449 21 1 0 2.047691 0.748833 1.396286 22 1 0 1.617597 0.202137 3.004326 23 6 0 -0.789212 1.152024 2.170525 24 1 0 -1.835880 1.110236 1.870420 25 1 0 -0.731212 1.126021 3.260409 26 1 0 -0.388414 2.112504 1.837891 27 8 0 -1.285649 0.363536 -0.483060 28 1 0 -1.215429 0.476795 -1.433094 29 1 0 0.729272 0.712557 -0.348019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543465 0.000000 3 C 2.438625 1.543872 0.000000 4 C 2.898322 2.441045 1.552831 0.000000 5 C 2.423359 2.263466 2.412240 1.537696 0.000000 6 C 1.552795 2.428247 2.906874 2.466572 1.536743 7 H 2.215865 3.222200 3.285885 2.649972 2.191022 8 H 2.168931 3.130961 3.899114 3.439339 2.189344 9 C 2.429405 1.560047 2.401957 2.409308 1.546196 10 C 2.995214 2.603688 3.831033 3.829549 2.580507 11 H 3.884384 3.528593 4.545259 4.220869 2.863333 12 H 3.576713 2.939709 4.269002 4.565450 3.514491 13 H 2.653111 2.832356 4.173390 4.195700 2.862072 14 C 3.838733 2.584387 2.910353 2.916252 2.575348 15 H 4.576708 3.519803 3.830274 3.462250 2.894159 16 H 4.170801 2.840802 2.569741 2.568816 2.823550 17 H 4.267479 2.892765 3.451106 3.832632 3.509711 18 H 3.407974 3.303318 3.397831 2.221938 1.090405 19 H 3.225345 3.202803 2.213098 1.089779 2.185499 20 H 3.914994 3.191592 2.199348 1.089246 2.187521 21 H 2.586742 2.188071 1.090878 2.216632 3.184599 22 H 3.404074 2.177631 1.089724 2.201657 3.161802 23 C 2.563032 1.511927 2.571256 3.823419 3.723756 24 H 2.828894 2.157737 3.512738 4.579066 4.139548 25 H 3.506412 2.155898 2.823595 4.075953 4.141308 26 H 2.816569 2.154458 2.839866 4.271709 4.404357 27 O 1.421523 2.441005 3.707193 4.251165 3.489528 28 H 1.950394 3.266500 4.355436 4.785226 4.038139 29 H 1.094777 2.165941 2.521828 3.155720 3.139789 6 7 8 9 10 6 C 0.000000 7 H 1.090620 0.000000 8 H 1.089629 1.763740 0.000000 9 C 2.403309 3.367269 2.816489 0.000000 10 C 2.939378 4.017738 2.767157 1.528706 0.000000 11 H 3.445174 4.442452 3.121459 2.155883 1.092667 12 H 3.876381 4.965435 3.745480 2.159765 1.092201 13 H 2.627237 3.676161 2.168877 2.200774 1.085005 14 C 3.820061 4.669945 4.265821 1.529152 2.455987 15 H 4.245344 5.073476 4.517792 2.159051 2.660739 16 H 4.161703 4.831886 4.813992 2.206485 3.443979 17 H 4.555126 5.480583 4.931373 2.162394 2.684503 18 H 2.216431 2.686601 2.507857 2.240239 2.914685 19 H 2.623109 2.336727 3.626833 3.359674 4.668601 20 H 3.432422 3.625663 4.305517 2.860269 4.292836 21 H 3.255526 3.368623 4.295241 3.357704 4.678220 22 H 3.917441 4.343463 4.859109 2.842890 4.285858 23 C 3.803088 4.608093 4.336350 2.628528 3.216678 24 H 4.050916 4.962383 4.320486 2.910290 2.940336 25 H 4.562239 5.374722 5.133084 2.905651 3.593243 26 H 4.252350 4.881337 4.865865 3.556418 4.203138 27 O 2.488295 3.212462 2.491848 3.133004 3.017238 28 H 2.756428 3.223184 2.619689 3.951875 3.797135 29 H 2.205184 2.380967 2.948980 3.348552 4.076622 11 12 13 14 15 11 H 0.000000 12 H 1.761409 0.000000 13 H 1.771771 1.753223 0.000000 14 C 2.690536 2.647942 3.439097 0.000000 15 H 2.429905 2.940148 3.693540 1.092235 0.000000 16 H 3.699324 3.677993 4.343063 1.087416 1.760502 17 H 3.042022 2.409801 3.682570 1.091817 1.759076 18 H 2.775831 3.919554 3.248749 2.928313 2.832340 19 H 5.039063 5.483616 4.855934 3.998057 4.476913 20 H 4.505512 4.958629 4.859016 2.797815 3.172292 21 H 5.463329 5.109287 4.836120 3.992783 4.918471 22 H 4.951922 4.530776 4.821795 2.779635 3.750941 23 C 4.245120 3.017680 3.451437 3.207431 4.224103 24 H 3.998570 2.516550 3.019890 3.605001 4.483019 25 H 4.495342 3.225880 4.094317 2.922708 3.961019 26 H 5.256156 4.048805 4.273920 4.185963 5.234448 27 O 3.969958 3.368008 2.312989 4.553026 5.227099 28 H 4.651500 4.223274 2.946846 5.423588 6.050522 29 H 4.962424 4.603696 3.731250 4.626827 5.440089 16 17 18 19 20 16 H 0.000000 17 H 1.760891 0.000000 18 H 3.216241 3.942902 0.000000 19 H 3.622419 4.918771 2.700763 0.000000 20 H 2.164155 3.761902 2.493046 1.753790 0.000000 21 H 3.621626 4.463417 4.185851 2.393606 2.947795 22 H 2.159304 3.142850 4.024924 2.953697 2.353942 23 C 3.504502 2.968858 4.707102 4.594708 4.422979 24 H 4.161760 3.225892 5.034139 5.354797 5.212750 25 H 3.089726 2.435285 5.039001 4.963779 4.423912 26 H 4.313985 3.985720 5.456861 4.862561 4.948535 27 O 5.116270 4.744600 4.328169 4.622155 5.217504 28 H 5.953925 5.679512 4.806483 4.966462 5.812532 29 H 4.756063 5.052916 4.142251 3.203885 4.212127 21 22 23 24 25 21 H 0.000000 22 H 1.752043 0.000000 23 C 2.968169 2.718499 0.000000 24 H 3.929064 3.746584 1.089644 0.000000 25 H 3.367422 2.536936 1.091736 1.775559 0.000000 26 H 2.826521 3.005686 1.092614 1.760897 1.764714 27 O 3.845978 4.540567 2.812414 2.529660 3.860355 28 H 4.327510 5.271828 3.691025 3.420440 4.762870 29 H 2.186812 3.505406 2.973548 3.414619 3.914680 26 27 28 29 26 H 0.000000 27 O 3.041502 0.000000 28 H 3.749512 0.959335 0.000000 29 H 2.826177 2.049380 2.239382 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 -1.339627 0.650735 0.195589 2 6 0 -0.189792 -0.212114 0.757420 3 6 0 0.735254 0.799073 1.468288 4 6 0 1.402994 1.581503 0.305011 5 6 0 0.783390 0.925625 -0.940150 6 6 0 -0.680573 1.388974 -1.000998 7 1 0 -0.767140 2.473609 -0.926663 8 1 0 -1.166534 1.075092 -1.924368 9 6 0 0.646838 -0.554413 -0.514048 10 6 0 -0.069099 -1.435550 -1.537754 11 1 0 0.527738 -1.493056 -2.451210 12 1 0 -0.169688 -2.450790 -1.147789 13 1 0 -1.065207 -1.087254 -1.790132 14 6 0 1.982371 -1.231105 -0.203008 15 1 0 2.557868 -1.353380 -1.123242 16 1 0 2.600299 -0.682505 0.503870 17 1 0 1.810490 -2.228154 0.207376 18 1 0 1.340471 1.094925 -1.862093 19 1 0 1.187772 2.649201 0.341319 20 1 0 2.486499 1.470802 0.319790 21 1 0 0.168939 1.444385 2.141248 22 1 0 1.472807 0.275892 2.076395 23 6 0 -0.649776 -1.361581 1.625212 24 1 0 -1.293282 -2.040429 1.066294 25 1 0 0.204603 -1.920371 2.012095 26 1 0 -1.221952 -0.992823 2.479869 27 8 0 -2.443491 -0.162826 -0.179018 28 1 0 -3.183816 0.409112 -0.391457 29 1 0 -1.673823 1.351480 0.967475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4165855 1.1777974 1.0999090 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 721.0459051084 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= 7.74D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567382/Gau-28575.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000017 0.001415 -0.001061 Ang= -0.20 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) = -467.082817557 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 0.000050926 0.000012506 -0.000189436 2 6 0.000064619 -0.000439162 -0.000022151 3 6 0.000197167 0.000174778 0.000025219 4 6 0.000350017 -0.000018425 0.000308168 5 6 -0.000036578 -0.000316763 -0.000164561 6 6 0.000128719 0.000150443 -0.000356006 7 1 -0.000292383 0.000043765 0.000056959 8 1 0.000172595 0.000116017 -0.000005987 9 6 -0.000305901 0.000057322 0.000218718 10 6 -0.000129733 0.000104047 0.000070064 11 1 -0.000080556 0.000201861 -0.000069604 12 1 0.000151766 -0.000138099 -0.000194321 13 1 -0.000014355 -0.000069431 0.000285406 14 6 -0.000100327 0.000017682 0.000083172 15 1 0.000084585 0.000239471 -0.000045429 16 1 -0.000223427 -0.000082991 0.000063056 17 1 0.000194548 -0.000158224 -0.000008176 18 1 0.000014001 0.000446149 0.000074477 19 1 -0.000123706 -0.000006543 0.000112418 20 1 0.000041886 0.000224632 -0.000324361 21 1 -0.000014142 -0.000205920 0.000188510 22 1 -0.000053965 -0.000091561 -0.000222060 23 6 -0.000122616 0.000219301 -0.000042260 24 1 0.000333092 0.000066108 0.000154719 25 1 0.000019968 -0.000062736 -0.000105053 26 1 -0.000114425 -0.000357435 0.000010079 27 8 0.000010721 0.000301663 0.000335631 28 1 -0.000051803 -0.000223345 -0.000329695 29 1 -0.000150694 -0.000205109 0.000092505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446149 RMS 0.000182063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447701 RMS 0.000110584 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= -1.98D-05 DEPred=-1.56D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.83D-02 DXNew= 5.4476D-01 2.6487D-01 Trust test= 1.26D+00 RLast= 8.83D-02 DXMaxT set to 3.24D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00087 0.00236 0.00381 0.00412 0.00633 Eigenvalues --- 0.00859 0.02204 0.02629 0.02962 0.03322 Eigenvalues --- 0.03561 0.03820 0.04263 0.04427 0.04534 Eigenvalues --- 0.05014 0.05046 0.05128 0.05165 0.05339 Eigenvalues --- 0.05418 0.05503 0.05604 0.05631 0.05655 Eigenvalues --- 0.05953 0.06161 0.06254 0.06714 0.06783 Eigenvalues --- 0.06884 0.07255 0.08006 0.08410 0.09079 Eigenvalues --- 0.10419 0.10560 0.11207 0.12310 0.14652 Eigenvalues --- 0.15449 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16037 0.16115 0.16239 0.16580 Eigenvalues --- 0.17875 0.23703 0.23717 0.25445 0.25693 Eigenvalues --- 0.26107 0.27939 0.28118 0.28145 0.29203 Eigenvalues --- 0.29558 0.30620 0.31870 0.32028 0.32048 Eigenvalues --- 0.32065 0.32100 0.32129 0.32166 0.32203 Eigenvalues --- 0.32223 0.32231 0.32238 0.32265 0.32301 Eigenvalues --- 0.32427 0.32894 0.33683 0.44517 0.47977 Eigenvalues --- 0.60773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.61776348D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63611 -0.43532 -0.16675 -0.00883 -0.02520 Iteration 1 RMS(Cart)= 0.01135074 RMS(Int)= 0.00022772 Iteration 2 RMS(Cart)= 0.00023597 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91673 0.00015 -0.00032 0.00128 0.00096 2.91769 R2 2.93436 -0.00026 0.00017 -0.00076 -0.00059 2.93377 R3 2.68629 0.00004 -0.00018 -0.00025 -0.00043 2.68586 R4 2.06883 -0.00027 0.00086 -0.00045 0.00041 2.06924 R5 2.91750 0.00010 -0.00093 -0.00036 -0.00129 2.91621 R6 2.94806 -0.00017 0.00005 -0.00026 -0.00021 2.94785 R7 2.85713 -0.00015 0.00031 -0.00052 -0.00021 2.85691 R8 2.93443 -0.00022 0.00059 -0.00028 0.00031 2.93474 R9 2.06146 -0.00025 0.00047 -0.00063 -0.00016 2.06130 R10 2.05928 -0.00023 0.00047 -0.00034 0.00013 2.05941 R11 2.90582 0.00028 -0.00022 0.00069 0.00048 2.90630 R12 2.05938 -0.00018 0.00042 -0.00038 0.00004 2.05942 R13 2.05838 -0.00035 0.00067 -0.00074 -0.00008 2.05830 R14 2.90402 0.00023 -0.00066 0.00010 -0.00056 2.90346 R15 2.92189 0.00025 -0.00068 0.00055 -0.00014 2.92175 R16 2.06057 -0.00045 0.00096 -0.00089 0.00008 2.06064 R17 2.06097 -0.00026 0.00056 -0.00066 -0.00011 2.06087 R18 2.05910 -0.00019 0.00045 -0.00026 0.00019 2.05929 R19 2.88884 0.00002 -0.00020 0.00038 0.00018 2.88902 R20 2.88968 0.00008 -0.00022 0.00009 -0.00013 2.88955 R21 2.06484 -0.00019 0.00041 -0.00050 -0.00009 2.06475 R22 2.06396 -0.00029 0.00050 -0.00058 -0.00008 2.06388 R23 2.05036 -0.00028 0.00069 -0.00064 0.00005 2.05041 R24 2.06403 -0.00026 0.00036 -0.00062 -0.00026 2.06377 R25 2.05492 -0.00020 0.00038 -0.00034 0.00004 2.05496 R26 2.06324 -0.00021 0.00046 -0.00044 0.00001 2.06325 R27 2.05913 -0.00035 0.00073 -0.00072 0.00001 2.05914 R28 2.06308 -0.00011 0.00021 -0.00031 -0.00010 2.06299 R29 2.06474 -0.00036 0.00056 -0.00075 -0.00018 2.06456 R30 1.81288 0.00031 -0.00022 0.00064 0.00041 1.81329 A1 1.80297 0.00003 0.00055 0.00055 0.00109 1.80406 A2 1.93315 -0.00001 -0.00048 0.00005 -0.00043 1.93272 A3 1.90561 0.00003 -0.00045 -0.00006 -0.00051 1.90510 A4 1.98079 0.00003 0.00046 0.00029 0.00076 1.98155 A5 1.94827 -0.00010 0.00001 -0.00068 -0.00067 1.94760 A6 1.89134 0.00002 -0.00012 -0.00013 -0.00026 1.89108 A7 1.82123 0.00002 -0.00016 0.00192 0.00176 1.82299 A8 1.79826 0.00007 -0.00002 0.00048 0.00046 1.79872 A9 1.99028 0.00000 -0.00086 -0.00052 -0.00138 1.98890 A10 1.76976 0.00010 -0.00032 -0.00132 -0.00165 1.76811 A11 1.99980 -0.00006 0.00105 0.00036 0.00142 2.00121 A12 2.05345 -0.00009 0.00024 -0.00070 -0.00045 2.05300 A13 1.81599 0.00004 -0.00053 -0.00033 -0.00090 1.81509 A14 1.93954 0.00006 0.00016 0.00118 0.00135 1.94089 A15 1.92626 -0.00003 0.00017 -0.00065 -0.00048 1.92578 A16 1.96851 -0.00007 0.00030 0.00017 0.00048 1.96898 A17 1.94863 0.00000 -0.00004 -0.00096 -0.00099 1.94765 A18 1.86619 0.00000 -0.00005 0.00056 0.00051 1.86670 A19 1.79100 -0.00008 0.00055 0.00003 0.00055 1.79155 A20 1.96468 0.00002 -0.00023 -0.00031 -0.00054 1.96415 A21 1.94591 0.00000 0.00062 -0.00018 0.00045 1.94635 A22 1.94474 0.00003 -0.00029 -0.00036 -0.00065 1.94410 A23 1.94815 0.00010 -0.00014 0.00138 0.00125 1.94940 A24 1.87085 -0.00006 -0.00047 -0.00050 -0.00097 1.86988 A25 1.86222 0.00003 -0.00010 -0.00063 -0.00074 1.86148 A26 1.79334 0.00002 0.00052 0.00067 0.00118 1.79452 A27 1.99607 -0.00003 -0.00024 -0.00052 -0.00076 1.99531 A28 1.78789 0.00002 -0.00075 0.00055 -0.00021 1.78768 A29 1.98931 -0.00001 -0.00035 0.00001 -0.00034 1.98898 A30 2.01169 -0.00002 0.00091 0.00004 0.00095 2.01264 A31 1.80336 -0.00006 -0.00054 -0.00086 -0.00143 1.80193 A32 1.96774 0.00000 0.00078 -0.00001 0.00077 1.96852 A33 1.90369 0.00000 0.00103 0.00009 0.00113 1.90482 A34 1.95279 0.00008 -0.00018 0.00096 0.00079 1.95358 A35 1.95149 0.00005 -0.00117 -0.00037 -0.00153 1.94996 A36 1.88477 -0.00006 0.00009 0.00013 0.00021 1.88498 A37 1.63277 -0.00015 0.00040 -0.00062 -0.00023 1.63254 A38 2.00545 0.00002 -0.00078 -0.00114 -0.00191 2.00354 A39 1.98198 0.00009 0.00106 -0.00055 0.00051 1.98249 A40 1.99166 0.00011 0.00011 0.00160 0.00172 1.99338 A41 1.98506 0.00007 -0.00034 0.00014 -0.00019 1.98487 A42 1.86520 -0.00012 -0.00036 0.00045 0.00009 1.86529 A43 1.91171 0.00014 0.00003 0.00069 0.00072 1.91243 A44 1.91751 0.00003 -0.00024 -0.00065 -0.00089 1.91662 A45 1.98307 0.00005 0.00004 -0.00001 0.00003 1.98310 A46 1.87535 -0.00007 0.00052 -0.00015 0.00037 1.87572 A47 1.90065 -0.00010 -0.00040 0.00045 0.00005 1.90071 A48 1.87223 -0.00007 0.00009 -0.00036 -0.00027 1.87196 A49 1.91596 -0.00006 -0.00024 -0.00073 -0.00097 1.91499 A50 1.98807 0.00020 -0.00012 0.00017 0.00006 1.98813 A51 1.92099 0.00013 0.00027 0.00068 0.00095 1.92194 A52 1.88047 -0.00008 -0.00055 -0.00028 -0.00083 1.87964 A53 1.87276 -0.00004 0.00012 -0.00030 -0.00017 1.87259 A54 1.88161 -0.00015 0.00053 0.00042 0.00095 1.88255 A55 1.93790 0.00011 -0.00044 0.00005 -0.00039 1.93751 A56 1.93311 -0.00007 0.00053 0.00006 0.00059 1.93369 A57 1.93018 -0.00012 0.00075 -0.00033 0.00042 1.93060 A58 1.90188 -0.00002 -0.00044 0.00023 -0.00022 1.90166 A59 1.87782 -0.00001 0.00022 -0.00021 0.00001 1.87783 A60 1.88113 0.00011 -0.00066 0.00022 -0.00044 1.88068 A61 1.89274 -0.00001 -0.00013 -0.00058 -0.00071 1.89203 D1 1.28268 0.00000 0.00332 0.00151 0.00482 1.28750 D2 -0.56008 -0.00014 0.00372 0.00218 0.00590 -0.55418 D3 -2.80583 -0.00007 0.00398 0.00305 0.00703 -2.79880 D4 -2.87385 0.00005 0.00395 0.00221 0.00614 -2.86771 D5 1.56657 -0.00009 0.00434 0.00288 0.00723 1.57380 D6 -0.67917 -0.00002 0.00461 0.00374 0.00835 -0.67082 D7 -0.79250 0.00009 0.00322 0.00204 0.00525 -0.78725 D8 -2.63526 -0.00005 0.00362 0.00271 0.00633 -2.62893 D9 1.40218 0.00002 0.00389 0.00357 0.00746 1.40964 D10 -0.05206 0.00002 -0.00425 -0.00270 -0.00695 -0.05901 D11 -2.16348 -0.00003 -0.00410 -0.00331 -0.00741 -2.17089 D12 2.02615 0.00004 -0.00541 -0.00353 -0.00894 2.01721 D13 -2.14637 0.00000 -0.00426 -0.00326 -0.00752 -2.15389 D14 2.02539 -0.00005 -0.00412 -0.00387 -0.00798 2.01741 D15 -0.06816 0.00002 -0.00542 -0.00409 -0.00952 -0.07768 D16 1.99332 0.00003 -0.00446 -0.00278 -0.00724 1.98609 D17 -0.11810 -0.00003 -0.00431 -0.00339 -0.00770 -0.12579 D18 -2.21165 0.00005 -0.00562 -0.00361 -0.00923 -2.22089 D19 2.98836 0.00016 0.02204 0.03663 0.05868 3.04704 D20 -1.27612 0.00021 0.02270 0.03754 0.06024 -1.21588 D21 0.89843 0.00012 0.02295 0.03676 0.05972 0.95815 D22 -1.25243 -0.00002 0.00317 0.00609 0.00927 -1.24316 D23 0.87074 -0.00004 0.00329 0.00672 0.01001 0.88075 D24 2.93805 -0.00003 0.00344 0.00774 0.01119 2.94923 D25 0.61157 0.00010 0.00300 0.00673 0.00972 0.62130 D26 2.73475 0.00007 0.00313 0.00735 0.01047 2.74521 D27 -1.48113 0.00008 0.00327 0.00837 0.01164 -1.46949 D28 2.84208 0.00002 0.00371 0.00509 0.00880 2.85088 D29 -1.31794 -0.00001 0.00383 0.00572 0.00955 -1.30839 D30 0.74937 0.00000 0.00398 0.00674 0.01072 0.76010 D31 0.92706 0.00005 -0.00136 -0.00149 -0.00286 0.92421 D32 -1.14451 -0.00001 -0.00147 -0.00261 -0.00408 -1.14859 D33 2.98378 0.00007 -0.00122 -0.00182 -0.00304 2.98074 D34 -0.95489 -0.00002 -0.00109 -0.00327 -0.00436 -0.95925 D35 -3.02647 -0.00007 -0.00120 -0.00439 -0.00558 -3.03204 D36 1.10182 0.00000 -0.00094 -0.00360 -0.00454 1.09728 D37 3.13297 0.00004 -0.00235 -0.00225 -0.00460 3.12837 D38 1.06140 -0.00002 -0.00245 -0.00337 -0.00582 1.05558 D39 -1.09350 0.00006 -0.00220 -0.00258 -0.00478 -1.09828 D40 1.04944 0.00002 0.00161 0.00221 0.00382 1.05326 D41 -3.11820 0.00003 0.00112 0.00256 0.00368 -3.11452 D42 -1.03386 0.00004 0.00113 0.00266 0.00378 -1.03008 D43 -3.13661 -0.00001 0.00154 0.00468 0.00622 -3.13039 D44 -1.02106 0.00000 0.00105 0.00503 0.00608 -1.01498 D45 1.06327 0.00001 0.00105 0.00513 0.00618 1.06946 D46 -1.05938 0.00000 0.00219 0.00257 0.00476 -1.05462 D47 1.05617 0.00001 0.00170 0.00293 0.00462 1.06079 D48 3.14050 0.00002 0.00170 0.00302 0.00472 -3.13796 D49 -0.00118 0.00003 -0.00409 -0.00712 -0.01120 -0.01239 D50 2.09136 0.00002 -0.00422 -0.00768 -0.01191 2.07946 D51 -2.08858 -0.00005 -0.00454 -0.00868 -0.01322 -2.10180 D52 -2.10499 -0.00003 -0.00411 -0.00842 -0.01253 -2.11752 D53 -0.01244 -0.00004 -0.00424 -0.00899 -0.01323 -0.02567 D54 2.09080 -0.00011 -0.00456 -0.00998 -0.01454 2.07626 D55 2.07632 0.00001 -0.00423 -0.00858 -0.01281 2.06351 D56 -2.11432 0.00000 -0.00436 -0.00915 -0.01351 -2.12783 D57 -0.01108 -0.00006 -0.00468 -0.01014 -0.01482 -0.02590 D58 1.25441 0.00001 0.00297 0.00587 0.00883 1.26324 D59 -0.61944 -0.00003 0.00362 0.00522 0.00885 -0.61060 D60 -2.81242 0.00001 0.00225 0.00501 0.00726 -2.80516 D61 -0.85193 0.00003 0.00306 0.00640 0.00946 -0.84247 D62 -2.72578 -0.00001 0.00372 0.00575 0.00947 -2.71631 D63 1.36442 0.00002 0.00235 0.00554 0.00789 1.37231 D64 -2.94294 0.00001 0.00395 0.00634 0.01028 -2.93266 D65 1.46639 -0.00003 0.00461 0.00569 0.01030 1.47669 D66 -0.72659 0.00000 0.00324 0.00548 0.00872 -0.71787 D67 -1.22443 -0.00004 0.00331 0.00155 0.00487 -1.21957 D68 0.89709 -0.00004 0.00381 0.00151 0.00533 0.90242 D69 3.01389 -0.00003 0.00296 0.00211 0.00507 3.01897 D70 0.65329 0.00001 0.00356 0.00228 0.00584 0.65913 D71 2.77482 0.00001 0.00406 0.00225 0.00630 2.78112 D72 -1.39157 0.00002 0.00321 0.00284 0.00604 -1.38552 D73 2.83839 -0.00001 0.00396 0.00271 0.00667 2.84507 D74 -1.32327 -0.00001 0.00446 0.00268 0.00713 -1.31613 D75 0.79353 0.00000 0.00361 0.00327 0.00688 0.80041 D76 0.96896 0.00002 -0.00178 -0.00116 -0.00295 0.96602 D77 3.05187 -0.00001 -0.00242 -0.00228 -0.00470 3.04716 D78 -1.08520 -0.00002 -0.00309 -0.00024 -0.00334 -1.08854 D79 -0.96109 -0.00003 -0.00159 -0.00087 -0.00246 -0.96355 D80 1.12182 -0.00005 -0.00223 -0.00200 -0.00422 1.11760 D81 -3.01525 -0.00007 -0.00290 0.00004 -0.00286 -3.01811 D82 -3.13142 -0.00002 -0.00115 -0.00130 -0.00245 -3.13387 D83 -1.04852 -0.00005 -0.00178 -0.00242 -0.00421 -1.05272 D84 1.09760 -0.00007 -0.00246 -0.00039 -0.00285 1.09476 D85 2.99012 -0.00005 -0.00637 -0.00901 -0.01539 2.97473 D86 -1.23695 -0.00003 -0.00586 -0.00917 -0.01504 -1.25198 D87 0.86040 -0.00006 -0.00590 -0.01010 -0.01600 0.84440 D88 1.13279 0.00006 -0.00648 -0.00852 -0.01499 1.11780 D89 -3.09427 0.00008 -0.00597 -0.00868 -0.01464 -3.10892 D90 -0.99692 0.00005 -0.00601 -0.00961 -0.01561 -1.01253 D91 -1.07719 -0.00001 -0.00583 -0.01020 -0.01604 -1.09323 D92 0.97893 0.00000 -0.00533 -0.01036 -0.01569 0.96324 D93 3.07628 -0.00003 -0.00536 -0.01129 -0.01665 3.05962 D94 -3.04503 0.00004 -0.01367 -0.01269 -0.02636 -3.07139 D95 -0.93481 0.00002 -0.01464 -0.01347 -0.02810 -0.96292 D96 1.18057 0.00005 -0.01383 -0.01230 -0.02613 1.15444 D97 -1.20547 -0.00006 -0.01276 -0.01370 -0.02646 -1.23193 D98 0.90475 -0.00007 -0.01372 -0.01448 -0.02821 0.87654 D99 3.02014 -0.00004 -0.01292 -0.01331 -0.02624 2.99390 D100 1.00844 0.00004 -0.01313 -0.01116 -0.02429 0.98415 D101 3.11866 0.00003 -0.01410 -0.01194 -0.02604 3.09262 D102 -1.04914 0.00006 -0.01329 -0.01077 -0.02407 -1.07320 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.078728 0.001800 NO RMS Displacement 0.011331 0.001200 NO Predicted change in Energy=-1.707519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004414 -0.004719 0.022153 2 6 0 -0.004344 0.011241 1.566043 3 6 0 1.489785 -0.012854 1.951314 4 6 0 1.947616 -1.452250 1.590302 5 6 0 0.655396 -2.092621 1.056095 6 6 0 0.390455 -1.466256 -0.321636 7 1 0 1.264468 -1.526020 -0.971142 8 1 0 -0.441871 -1.950658 -0.831630 9 6 0 -0.438377 -1.441319 1.933571 10 6 0 -1.866749 -1.805582 1.528232 11 1 0 -2.024678 -2.877705 1.667610 12 1 0 -2.578621 -1.283018 2.170862 13 1 0 -2.107521 -1.545199 0.502795 14 6 0 -0.304205 -1.761755 3.422672 15 1 0 -0.555048 -2.810079 3.598099 16 1 0 0.692089 -1.588872 3.822703 17 1 0 -1.006739 -1.158737 4.001374 18 1 0 0.662579 -3.183038 1.052814 19 1 0 2.736823 -1.463423 0.838843 20 1 0 2.328061 -1.981198 2.463139 21 1 0 2.047997 0.755573 1.414886 22 1 0 1.610010 0.191281 3.015043 23 6 0 -0.792725 1.152069 2.168164 24 1 0 -1.839010 1.105495 1.867411 25 1 0 -0.735696 1.129755 3.258131 26 1 0 -0.395382 2.113120 1.833359 27 8 0 -1.277133 0.373556 -0.484972 28 1 0 -1.216377 0.435134 -1.440619 29 1 0 0.739265 0.710447 -0.344578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543973 0.000000 3 C 2.440156 1.543190 0.000000 4 C 2.892207 2.439784 1.552998 0.000000 5 C 2.421512 2.263082 2.413100 1.537948 0.000000 6 C 1.552482 2.429444 2.913281 2.465858 1.536447 7 H 2.216090 3.226510 3.298666 2.652005 2.191277 8 H 2.169560 3.128788 3.902712 3.438577 2.188071 9 C 2.430157 1.559934 2.399716 2.410585 1.546124 10 C 2.996610 2.602082 3.828733 3.831198 2.581961 11 H 3.878537 3.526766 4.543051 4.221022 2.858865 12 H 3.588529 2.944115 4.267721 4.566455 3.515257 13 H 2.650878 2.824245 4.169761 4.199459 2.870457 14 C 3.839346 2.584667 2.905503 2.919601 2.575071 15 H 4.578278 3.520280 3.836367 3.484003 2.905461 16 H 4.175984 2.852699 2.573372 2.564883 2.812335 17 H 4.262700 2.881749 3.427597 3.824609 3.508489 18 H 3.407177 3.303273 3.397299 2.221675 1.090446 19 H 3.210792 3.196475 2.212883 1.089800 2.185275 20 H 3.912201 3.196045 2.199784 1.089205 2.188605 21 H 2.594252 2.188373 1.090795 2.217054 3.190654 22 H 3.406196 2.176730 1.089790 2.201149 3.156734 23 C 2.562217 1.511814 2.571754 3.824379 3.723139 24 H 2.829009 2.157362 3.512636 4.577924 4.136211 25 H 3.506189 2.156179 2.822426 4.080266 4.143405 26 H 2.813995 2.154591 2.843858 4.273240 4.404149 27 O 1.421295 2.440887 3.706836 4.247274 3.491645 28 H 1.949878 3.269362 4.362249 4.770698 4.015801 29 H 1.094994 2.166175 2.521421 3.143427 3.134662 6 7 8 9 10 6 C 0.000000 7 H 1.090564 0.000000 8 H 1.089727 1.763908 0.000000 9 C 2.402820 3.368118 2.811721 0.000000 10 C 2.938048 4.016161 2.760485 1.528801 0.000000 11 H 3.432515 4.428155 3.100145 2.156453 1.092619 12 H 3.880919 4.969967 3.745184 2.159168 1.092157 13 H 2.631692 3.680105 2.172436 2.200899 1.085031 14 C 3.819648 4.671393 4.260718 1.529085 2.456087 15 H 4.250195 5.083051 4.513747 2.158186 2.648381 16 H 4.157110 4.828304 4.804120 2.206478 3.443721 17 H 4.553584 5.478977 4.929923 2.163029 2.697119 18 H 2.215966 2.684097 2.507927 2.240853 2.919059 19 H 2.617664 2.334051 3.623806 3.358693 4.667463 20 H 3.431392 3.623907 4.304527 2.867941 4.301316 21 H 3.271005 3.393040 4.309288 3.358187 4.679487 22 H 3.920225 4.354101 4.857469 2.833876 4.276204 23 C 3.801926 4.610797 4.329986 2.627976 3.211034 24 H 4.046769 4.961233 4.310092 2.907303 2.930901 25 H 4.563137 5.379642 5.128491 2.907453 3.589991 26 H 4.251290 4.885046 4.859899 3.556111 4.196933 27 O 2.488460 3.210060 2.493954 3.137935 3.024778 28 H 2.729343 3.197050 2.581227 3.938467 3.775960 29 H 2.204593 2.381220 2.951911 3.347671 4.077883 11 12 13 14 15 11 H 0.000000 12 H 1.761574 0.000000 13 H 1.771787 1.753033 0.000000 14 C 2.699187 2.639921 3.438681 0.000000 15 H 2.427174 2.909255 3.686597 1.092099 0.000000 16 H 3.699506 3.676910 4.342985 1.087436 1.759871 17 H 3.072052 2.415994 3.687971 1.091824 1.758859 18 H 2.773545 3.919883 3.264735 2.927617 2.846083 19 H 5.035767 5.482770 4.856675 4.001628 4.501488 20 H 4.514745 4.964716 4.869028 2.810282 3.207413 21 H 5.463631 5.112038 4.836713 3.987605 4.925052 22 H 4.944210 4.520047 4.811112 2.764911 3.746411 23 C 4.243506 3.019781 3.431822 3.209799 4.218983 24 H 3.992528 2.518750 2.993402 3.604939 4.469403 25 H 4.500108 3.224903 4.077887 2.928155 3.958600 26 H 5.252658 4.051443 4.252660 4.189138 5.232369 27 O 3.970282 3.389921 2.312326 4.558050 5.227658 28 H 4.614038 4.224991 2.914226 5.413869 6.029713 29 H 4.956119 4.616243 3.729634 4.625233 5.441879 16 17 18 19 20 16 H 0.000000 17 H 1.761521 0.000000 18 H 3.196017 3.946951 0.000000 19 H 3.619406 4.910060 2.702841 0.000000 20 H 2.163039 3.763442 2.491439 1.753144 0.000000 21 H 3.623877 4.436880 4.190839 2.393794 2.944008 22 H 2.159592 3.105282 4.016715 2.956958 2.353690 23 C 3.529154 2.957412 4.706917 4.589728 4.432118 24 H 4.182014 3.220749 5.031206 5.347480 5.219870 25 H 3.122218 2.421379 5.041704 4.963458 4.438090 26 H 4.341062 3.972291 5.456905 4.857101 4.957539 27 O 5.126892 4.748508 4.333200 4.608559 5.218586 28 H 5.953268 5.674474 4.779001 4.942495 5.800088 29 H 4.759760 5.042784 4.137367 3.180634 4.201487 21 22 23 24 25 21 H 0.000000 22 H 1.752358 0.000000 23 C 2.965524 2.722766 0.000000 24 H 3.928873 3.748144 1.089648 0.000000 25 H 3.359539 2.538142 1.091685 1.775385 0.000000 26 H 2.826332 3.018516 1.092518 1.760831 1.764311 27 O 3.848621 4.540806 2.807110 2.526885 3.856917 28 H 4.348877 5.282126 3.703619 3.432217 4.774076 29 H 2.193292 3.509242 2.975885 3.420008 3.915461 26 27 28 29 26 H 0.000000 27 O 3.029559 0.000000 28 H 3.769430 0.959554 0.000000 29 H 2.828131 2.049162 2.258681 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 -1.339253 0.649220 0.199262 2 6 0 -0.188149 -0.215715 0.756667 3 6 0 0.738157 0.790411 1.471581 4 6 0 1.394447 1.586898 0.311108 5 6 0 0.780459 0.930860 -0.937058 6 6 0 -0.685036 1.388181 -0.999128 7 1 0 -0.776732 2.472537 -0.927744 8 1 0 -1.168302 1.069393 -1.922346 9 6 0 0.649003 -0.551055 -0.516171 10 6 0 -0.066319 -1.432570 -1.540125 11 1 0 0.520457 -1.474024 -2.460881 12 1 0 -0.148613 -2.452220 -1.157568 13 1 0 -1.070068 -1.096004 -1.777829 14 6 0 1.987028 -1.224284 -0.208679 15 1 0 2.549856 -1.365265 -1.133898 16 1 0 2.615559 -0.662456 0.478209 17 1 0 1.819504 -2.212999 0.223127 18 1 0 1.338506 1.106483 -1.857282 19 1 0 1.165897 2.651614 0.353629 20 1 0 2.479325 1.490776 0.324029 21 1 0 0.175890 1.426676 2.156312 22 1 0 1.482758 0.262672 2.067151 23 6 0 -0.648954 -1.370305 1.616994 24 1 0 -1.288422 -2.047790 1.051815 25 1 0 0.204703 -1.929330 2.004986 26 1 0 -1.225577 -1.007450 2.471065 27 8 0 -2.445565 -0.162936 -0.170271 28 1 0 -3.169197 0.410990 -0.430482 29 1 0 -1.669326 1.350030 0.973167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4170052 1.1781113 1.0995226 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 721.0888698095 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= 7.73D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567382/Gau-28575.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001686 -0.000351 -0.001170 Ang= -0.24 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) = -467.082836281 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.000278662 0.000118676 -0.000207545 2 6 0.000009805 -0.000480998 -0.000008716 3 6 0.000363823 0.000300268 -0.000175738 4 6 0.000338677 0.000099722 0.000513970 5 6 0.000025442 -0.000656588 -0.000327022 6 6 0.000009633 0.000126056 -0.000200347 7 1 -0.000279786 0.000083987 0.000083711 8 1 0.000129281 0.000124127 -0.000055404 9 6 -0.000460065 0.000173203 0.000174674 10 6 -0.000058126 0.000003429 0.000005466 11 1 -0.000115048 0.000193346 0.000007006 12 1 0.000121184 -0.000134771 -0.000173616 13 1 0.000034022 -0.000081261 0.000277925 14 6 -0.000024064 -0.000155546 0.000091614 15 1 0.000071498 0.000188183 -0.000006408 16 1 -0.000266740 -0.000054148 0.000087511 17 1 0.000160663 -0.000176179 -0.000028647 18 1 -0.000049481 0.000462184 0.000109824 19 1 -0.000137327 -0.000018850 0.000071458 20 1 -0.000009987 0.000226795 -0.000261229 21 1 -0.000010874 -0.000190132 0.000117461 22 1 -0.000088040 -0.000016054 -0.000307281 23 6 -0.000130681 0.000328093 0.000075067 24 1 0.000331846 0.000110881 0.000133662 25 1 0.000033733 -0.000091026 -0.000100359 26 1 -0.000099901 -0.000347803 -0.000035328 27 8 -0.000008962 0.000250785 0.000275869 28 1 -0.000030138 -0.000161457 -0.000224144 29 1 -0.000139049 -0.000224919 0.000086567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656588 RMS 0.000205081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466124 RMS 0.000113435 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= -1.87D-05 DEPred=-1.71D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 5.4476D-01 4.6589D-01 Trust test= 1.10D+00 RLast= 1.55D-01 DXMaxT set to 4.66D-01 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00079 0.00238 0.00377 0.00406 0.00597 Eigenvalues --- 0.00862 0.02211 0.02632 0.02960 0.03444 Eigenvalues --- 0.03570 0.03830 0.04353 0.04563 0.04683 Eigenvalues --- 0.05032 0.05034 0.05125 0.05159 0.05319 Eigenvalues --- 0.05420 0.05515 0.05626 0.05634 0.05656 Eigenvalues --- 0.05945 0.06235 0.06249 0.06719 0.06770 Eigenvalues --- 0.06896 0.07225 0.08064 0.08482 0.09087 Eigenvalues --- 0.10367 0.10615 0.11339 0.12310 0.14723 Eigenvalues --- 0.15581 0.15991 0.16000 0.16000 0.16007 Eigenvalues --- 0.16012 0.16023 0.16127 0.16317 0.16796 Eigenvalues --- 0.17903 0.23669 0.24209 0.25503 0.25696 Eigenvalues --- 0.26132 0.28001 0.28137 0.28365 0.29214 Eigenvalues --- 0.29574 0.30773 0.31853 0.32025 0.32058 Eigenvalues --- 0.32073 0.32101 0.32129 0.32188 0.32200 Eigenvalues --- 0.32225 0.32233 0.32239 0.32269 0.32304 Eigenvalues --- 0.32550 0.33014 0.33659 0.39802 0.44665 Eigenvalues --- 0.59440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.84007051D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17185 0.11501 -0.37172 0.00837 0.07649 Iteration 1 RMS(Cart)= 0.00502267 RMS(Int)= 0.00008886 Iteration 2 RMS(Cart)= 0.00009179 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91769 0.00006 0.00016 0.00005 0.00021 2.91790 R2 2.93377 -0.00024 -0.00013 -0.00042 -0.00056 2.93321 R3 2.68586 0.00003 -0.00007 -0.00016 -0.00024 2.68562 R4 2.06924 -0.00027 0.00013 -0.00042 -0.00030 2.06894 R5 2.91621 0.00009 -0.00038 -0.00043 -0.00081 2.91539 R6 2.94785 0.00012 0.00012 0.00055 0.00067 2.94852 R7 2.85691 -0.00003 -0.00011 0.00011 -0.00001 2.85691 R8 2.93474 -0.00021 -0.00003 -0.00030 -0.00033 2.93441 R9 2.06130 -0.00020 -0.00005 -0.00039 -0.00045 2.06086 R10 2.05941 -0.00030 -0.00007 -0.00044 -0.00051 2.05889 R11 2.90630 0.00039 0.00021 0.00095 0.00116 2.90746 R12 2.05942 -0.00016 -0.00004 -0.00022 -0.00025 2.05917 R13 2.05830 -0.00032 -0.00010 -0.00047 -0.00057 2.05773 R14 2.90346 0.00021 -0.00015 0.00060 0.00045 2.90392 R15 2.92175 0.00025 0.00001 0.00013 0.00013 2.92188 R16 2.06064 -0.00047 -0.00003 -0.00077 -0.00080 2.05985 R17 2.06087 -0.00027 -0.00005 -0.00054 -0.00060 2.06027 R18 2.05929 -0.00014 0.00000 -0.00008 -0.00008 2.05921 R19 2.88902 -0.00001 -0.00005 0.00009 0.00005 2.88906 R20 2.88955 0.00017 0.00010 0.00009 0.00019 2.88975 R21 2.06475 -0.00016 -0.00004 -0.00032 -0.00036 2.06439 R22 2.06388 -0.00026 -0.00006 -0.00042 -0.00048 2.06340 R23 2.05041 -0.00028 0.00000 -0.00049 -0.00049 2.04992 R24 2.06377 -0.00020 -0.00011 -0.00034 -0.00045 2.06332 R25 2.05496 -0.00023 -0.00017 -0.00012 -0.00029 2.05467 R26 2.06325 -0.00021 -0.00003 -0.00037 -0.00040 2.06285 R27 2.05914 -0.00034 -0.00002 -0.00060 -0.00062 2.05851 R28 2.06299 -0.00010 -0.00008 -0.00016 -0.00025 2.06274 R29 2.06456 -0.00034 -0.00009 -0.00059 -0.00068 2.06388 R30 1.81329 0.00022 0.00012 0.00033 0.00045 1.81374 A1 1.80406 0.00005 0.00026 -0.00013 0.00013 1.80419 A2 1.93272 -0.00005 -0.00021 -0.00013 -0.00034 1.93238 A3 1.90510 0.00001 -0.00016 -0.00004 -0.00020 1.90491 A4 1.98155 0.00004 0.00027 0.00076 0.00103 1.98258 A5 1.94760 -0.00009 -0.00021 -0.00061 -0.00082 1.94678 A6 1.89108 0.00003 0.00004 0.00011 0.00015 1.89123 A7 1.82299 -0.00007 0.00010 -0.00087 -0.00077 1.82222 A8 1.79872 0.00006 -0.00013 0.00055 0.00042 1.79914 A9 1.98890 0.00003 -0.00060 0.00019 -0.00041 1.98850 A10 1.76811 0.00016 0.00028 0.00062 0.00090 1.76901 A11 2.00121 -0.00011 0.00048 -0.00074 -0.00026 2.00096 A12 2.05300 -0.00006 -0.00008 0.00027 0.00018 2.05318 A13 1.81509 0.00002 -0.00031 -0.00022 -0.00054 1.81454 A14 1.94089 0.00006 0.00038 0.00100 0.00139 1.94227 A15 1.92578 -0.00007 -0.00005 -0.00116 -0.00121 1.92457 A16 1.96898 -0.00003 0.00003 0.00033 0.00036 1.96934 A17 1.94765 0.00002 -0.00012 -0.00023 -0.00035 1.94730 A18 1.86670 -0.00001 0.00007 0.00024 0.00031 1.86701 A19 1.79155 -0.00002 0.00015 0.00038 0.00052 1.79207 A20 1.96415 -0.00003 -0.00028 -0.00034 -0.00061 1.96353 A21 1.94635 0.00001 0.00024 -0.00008 0.00015 1.94651 A22 1.94410 -0.00003 -0.00014 -0.00109 -0.00124 1.94286 A23 1.94940 0.00010 0.00043 0.00126 0.00170 1.95110 A24 1.86988 -0.00002 -0.00036 -0.00010 -0.00046 1.86941 A25 1.86148 -0.00005 -0.00027 0.00053 0.00026 1.86174 A26 1.79452 0.00002 0.00104 -0.00120 -0.00016 1.79436 A27 1.99531 0.00004 -0.00024 -0.00001 -0.00026 1.99505 A28 1.78768 0.00002 -0.00054 0.00009 -0.00045 1.78724 A29 1.98898 0.00005 -0.00016 0.00075 0.00060 1.98958 A30 2.01264 -0.00008 0.00022 -0.00028 -0.00005 2.01259 A31 1.80193 -0.00002 -0.00048 0.00028 -0.00021 1.80172 A32 1.96852 -0.00007 0.00027 -0.00064 -0.00037 1.96815 A33 1.90482 0.00000 0.00025 0.00019 0.00044 1.90526 A34 1.95358 0.00008 0.00026 0.00033 0.00059 1.95418 A35 1.94996 0.00006 -0.00041 0.00021 -0.00020 1.94976 A36 1.88498 -0.00005 0.00009 -0.00035 -0.00025 1.88473 A37 1.63254 -0.00018 -0.00029 -0.00015 -0.00044 1.63210 A38 2.00354 0.00008 -0.00081 0.00019 -0.00062 2.00292 A39 1.98249 0.00016 0.00083 0.00069 0.00152 1.98402 A40 1.99338 0.00010 0.00019 0.00026 0.00044 1.99382 A41 1.98487 0.00006 0.00047 -0.00108 -0.00061 1.98426 A42 1.86529 -0.00018 -0.00031 0.00006 -0.00026 1.86503 A43 1.91243 0.00015 0.00025 0.00066 0.00092 1.91334 A44 1.91662 0.00006 -0.00025 -0.00010 -0.00035 1.91627 A45 1.98310 0.00000 -0.00013 0.00004 -0.00009 1.98301 A46 1.87572 -0.00011 0.00017 -0.00056 -0.00039 1.87534 A47 1.90071 -0.00007 0.00000 0.00011 0.00011 1.90082 A48 1.87196 -0.00004 -0.00004 -0.00021 -0.00025 1.87171 A49 1.91499 -0.00003 -0.00031 -0.00031 -0.00062 1.91437 A50 1.98813 0.00024 0.00024 0.00059 0.00083 1.98896 A51 1.92194 0.00008 0.00028 0.00033 0.00061 1.92255 A52 1.87964 -0.00010 -0.00031 -0.00032 -0.00064 1.87900 A53 1.87259 -0.00006 -0.00017 -0.00030 -0.00047 1.87212 A54 1.88255 -0.00015 0.00025 -0.00005 0.00019 1.88275 A55 1.93751 0.00016 -0.00018 0.00065 0.00047 1.93797 A56 1.93369 -0.00011 0.00024 -0.00036 -0.00012 1.93358 A57 1.93060 -0.00016 0.00016 -0.00063 -0.00048 1.93012 A58 1.90166 -0.00001 -0.00007 0.00013 0.00006 1.90172 A59 1.87783 -0.00003 0.00004 -0.00043 -0.00038 1.87745 A60 1.88068 0.00015 -0.00020 0.00065 0.00045 1.88113 A61 1.89203 -0.00003 -0.00012 -0.00051 -0.00063 1.89140 D1 1.28750 0.00008 0.00196 0.00107 0.00303 1.29052 D2 -0.55418 -0.00010 0.00166 0.00049 0.00216 -0.55202 D3 -2.79880 -0.00008 0.00226 -0.00039 0.00187 -2.79693 D4 -2.86771 0.00013 0.00232 0.00183 0.00415 -2.86356 D5 1.57380 -0.00004 0.00203 0.00125 0.00328 1.57708 D6 -0.67082 -0.00003 0.00262 0.00037 0.00299 -0.66782 D7 -0.78725 0.00014 0.00214 0.00186 0.00400 -0.78325 D8 -2.62893 -0.00003 0.00185 0.00128 0.00313 -2.62580 D9 1.40964 -0.00002 0.00244 0.00040 0.00285 1.41249 D10 -0.05901 0.00001 -0.00249 -0.00031 -0.00280 -0.06180 D11 -2.17089 -0.00003 -0.00264 -0.00055 -0.00319 -2.17407 D12 2.01721 0.00006 -0.00310 0.00017 -0.00293 2.01427 D13 -2.15389 0.00001 -0.00254 -0.00046 -0.00301 -2.15690 D14 2.01741 -0.00003 -0.00269 -0.00071 -0.00340 2.01401 D15 -0.07768 0.00007 -0.00316 0.00001 -0.00315 -0.08083 D16 1.98609 0.00001 -0.00263 -0.00071 -0.00334 1.98275 D17 -0.12579 -0.00003 -0.00278 -0.00095 -0.00373 -0.12953 D18 -2.22089 0.00007 -0.00324 -0.00023 -0.00348 -2.22436 D19 3.04704 0.00009 0.01643 0.02233 0.03876 3.08580 D20 -1.21588 0.00015 0.01679 0.02256 0.03934 -1.17654 D21 0.95815 0.00009 0.01673 0.02238 0.03911 0.99726 D22 -1.24316 -0.00009 0.00235 -0.00249 -0.00014 -1.24331 D23 0.88075 -0.00008 0.00239 -0.00170 0.00070 0.88145 D24 2.94923 -0.00009 0.00269 -0.00151 0.00118 2.95041 D25 0.62130 0.00000 0.00233 -0.00195 0.00039 0.62169 D26 2.74521 0.00001 0.00238 -0.00115 0.00123 2.74644 D27 -1.46949 0.00000 0.00267 -0.00097 0.00171 -1.46778 D28 2.85088 -0.00002 0.00272 -0.00161 0.00112 2.85200 D29 -1.30839 0.00000 0.00277 -0.00081 0.00196 -1.30643 D30 0.76010 -0.00002 0.00307 -0.00063 0.00244 0.76254 D31 0.92421 0.00003 -0.00020 -0.00051 -0.00071 0.92350 D32 -1.14859 -0.00001 0.00001 -0.00078 -0.00077 -1.14935 D33 2.98074 0.00004 0.00042 -0.00160 -0.00118 2.97956 D34 -0.95925 0.00003 -0.00036 0.00007 -0.00028 -0.95953 D35 -3.03204 -0.00001 -0.00014 -0.00020 -0.00034 -3.03239 D36 1.09728 0.00004 0.00026 -0.00102 -0.00075 1.09653 D37 3.12837 0.00007 -0.00115 0.00038 -0.00077 3.12760 D38 1.05558 0.00003 -0.00094 0.00010 -0.00083 1.05475 D39 -1.09828 0.00009 -0.00053 -0.00071 -0.00124 -1.09952 D40 1.05326 0.00006 0.00129 0.00294 0.00423 1.05749 D41 -3.11452 0.00008 0.00124 0.00330 0.00454 -3.10998 D42 -1.03008 0.00009 0.00125 0.00347 0.00472 -1.02536 D43 -3.13039 -0.00009 0.00133 0.00133 0.00266 -3.12773 D44 -1.01498 -0.00006 0.00128 0.00169 0.00298 -1.01201 D45 1.06946 -0.00005 0.00129 0.00186 0.00315 1.07261 D46 -1.05462 0.00000 0.00206 0.00178 0.00384 -1.05078 D47 1.06079 0.00002 0.00202 0.00213 0.00415 1.06494 D48 -3.13796 0.00003 0.00203 0.00230 0.00433 -3.13363 D49 -0.01239 0.00009 -0.00311 0.00269 -0.00042 -0.01281 D50 2.07946 0.00003 -0.00333 0.00145 -0.00188 2.07758 D51 -2.10180 -0.00001 -0.00382 0.00102 -0.00280 -2.10460 D52 -2.11752 0.00001 -0.00339 0.00144 -0.00195 -2.11946 D53 -0.02567 -0.00005 -0.00361 0.00020 -0.00341 -0.02908 D54 2.07626 -0.00009 -0.00410 -0.00023 -0.00433 2.07193 D55 2.06351 0.00003 -0.00342 0.00106 -0.00235 2.06116 D56 -2.12783 -0.00003 -0.00364 -0.00018 -0.00381 -2.13164 D57 -0.02590 -0.00007 -0.00413 -0.00061 -0.00473 -0.03063 D58 1.26324 -0.00008 0.00251 -0.00262 -0.00011 1.26313 D59 -0.61060 -0.00010 0.00279 -0.00244 0.00036 -0.61024 D60 -2.80516 -0.00004 0.00191 -0.00122 0.00070 -2.80447 D61 -0.84247 -0.00002 0.00282 -0.00190 0.00092 -0.84155 D62 -2.71631 -0.00003 0.00310 -0.00172 0.00138 -2.71492 D63 1.37231 0.00003 0.00222 -0.00050 0.00172 1.37404 D64 -2.93266 -0.00004 0.00308 -0.00188 0.00120 -2.93146 D65 1.47669 -0.00006 0.00336 -0.00170 0.00167 1.47836 D66 -0.71787 0.00001 0.00249 -0.00048 0.00201 -0.71587 D67 -1.21957 0.00004 0.00171 0.00117 0.00288 -1.21668 D68 0.90242 -0.00001 0.00187 0.00075 0.00262 0.90505 D69 3.01897 0.00002 0.00188 0.00069 0.00258 3.02154 D70 0.65913 0.00005 0.00254 0.00007 0.00261 0.66174 D71 2.78112 0.00000 0.00271 -0.00035 0.00236 2.78348 D72 -1.38552 0.00004 0.00272 -0.00041 0.00231 -1.38321 D73 2.84507 0.00000 0.00235 0.00024 0.00259 2.84766 D74 -1.31613 -0.00006 0.00251 -0.00018 0.00233 -1.31380 D75 0.80041 -0.00002 0.00253 -0.00024 0.00228 0.80270 D76 0.96602 -0.00005 -0.00171 0.00084 -0.00088 0.96514 D77 3.04716 -0.00002 -0.00274 0.00106 -0.00169 3.04548 D78 -1.08854 -0.00014 -0.00264 0.00045 -0.00218 -1.09072 D79 -0.96355 0.00000 -0.00158 0.00062 -0.00096 -0.96451 D80 1.11760 0.00002 -0.00261 0.00084 -0.00177 1.11583 D81 -3.01811 -0.00010 -0.00250 0.00024 -0.00226 -3.02037 D82 -3.13387 -0.00003 -0.00113 -0.00023 -0.00136 -3.13523 D83 -1.05272 -0.00001 -0.00215 -0.00001 -0.00217 -1.05489 D84 1.09476 -0.00013 -0.00205 -0.00061 -0.00266 1.09209 D85 2.97473 -0.00005 -0.00382 0.00124 -0.00258 2.97216 D86 -1.25198 -0.00006 -0.00361 0.00090 -0.00271 -1.25469 D87 0.84440 -0.00007 -0.00392 0.00058 -0.00334 0.84106 D88 1.11780 0.00007 -0.00307 0.00116 -0.00192 1.11589 D89 -3.10892 0.00006 -0.00287 0.00082 -0.00205 -3.11097 D90 -1.01253 0.00004 -0.00318 0.00050 -0.00268 -1.01521 D91 -1.09323 0.00007 -0.00357 0.00234 -0.00123 -1.09446 D92 0.96324 0.00006 -0.00336 0.00200 -0.00136 0.96188 D93 3.05962 0.00004 -0.00367 0.00168 -0.00199 3.05763 D94 -3.07139 0.00006 -0.00759 -0.00100 -0.00859 -3.07998 D95 -0.96292 0.00008 -0.00806 -0.00124 -0.00930 -0.97221 D96 1.15444 0.00010 -0.00736 -0.00064 -0.00801 1.14643 D97 -1.23193 -0.00004 -0.00721 -0.00140 -0.00861 -1.24054 D98 0.87654 -0.00003 -0.00768 -0.00164 -0.00932 0.86723 D99 2.99390 0.00000 -0.00698 -0.00105 -0.00803 2.98587 D100 0.98415 -0.00001 -0.00688 -0.00179 -0.00867 0.97548 D101 3.09262 0.00000 -0.00735 -0.00203 -0.00938 3.08325 D102 -1.07320 0.00003 -0.00665 -0.00143 -0.00809 -1.08129 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.051151 0.001800 NO RMS Displacement 0.005019 0.001200 NO Predicted change in Energy=-9.147196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002349 -0.002846 0.022864 2 6 0 -0.003845 0.012033 1.566876 3 6 0 1.489797 -0.011120 1.952374 4 6 0 1.947999 -1.449974 1.590411 5 6 0 0.655727 -2.091460 1.055908 6 6 0 0.389564 -1.464690 -0.321672 7 1 0 1.261959 -1.525336 -0.972740 8 1 0 -0.444125 -1.948138 -0.830256 9 6 0 -0.438381 -1.440945 1.933673 10 6 0 -1.866905 -1.803807 1.527526 11 1 0 -2.025820 -2.876060 1.663243 12 1 0 -2.578113 -1.283245 2.172080 13 1 0 -2.107988 -1.539546 0.503428 14 6 0 -0.304800 -1.764523 3.422252 15 1 0 -0.564787 -2.810646 3.596015 16 1 0 0.693355 -1.602012 3.821579 17 1 0 -1.001106 -1.156844 4.003201 18 1 0 0.663839 -3.181449 1.052867 19 1 0 2.735841 -1.459797 0.837697 20 1 0 2.331065 -1.978453 2.462008 21 1 0 2.048531 0.757994 1.417960 22 1 0 1.608191 0.191232 3.016372 23 6 0 -0.792597 1.152899 2.168428 24 1 0 -1.839179 1.104796 1.870153 25 1 0 -0.733098 1.132751 3.258174 26 1 0 -0.397284 2.113292 1.830526 27 8 0 -1.273321 0.380039 -0.484830 28 1 0 -1.220443 0.408066 -1.442753 29 1 0 0.743928 0.710155 -0.342329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544084 0.000000 3 C 2.439175 1.542760 0.000000 4 C 2.890543 2.438793 1.552825 0.000000 5 C 2.421270 2.262920 2.413947 1.538560 0.000000 6 C 1.552188 2.429423 2.914561 2.466778 1.536687 7 H 2.215328 3.227292 3.301674 2.654444 2.191671 8 H 2.169595 3.127676 3.903220 3.439484 2.188110 9 C 2.430934 1.560290 2.400545 2.410958 1.546193 10 C 2.997338 2.601887 3.829056 3.831794 2.582410 11 H 3.878225 3.526861 4.544341 4.222590 2.859221 12 H 3.590698 2.944635 4.267841 4.566380 3.515220 13 H 2.650679 2.822363 4.168883 4.200069 2.871926 14 C 3.840679 2.586338 2.907841 2.920563 2.574701 15 H 4.579026 3.521303 3.841902 3.491127 2.908441 16 H 4.179900 2.859180 2.580539 2.564246 2.808899 17 H 4.262899 2.880361 3.423911 3.821610 3.507869 18 H 3.407085 3.302776 3.397397 2.221717 1.090023 19 H 3.206921 3.194349 2.212192 1.089665 2.184832 20 H 3.911172 3.196107 2.199513 1.088904 2.190125 21 H 2.594471 2.188808 1.090559 2.216973 3.192237 22 H 3.404789 2.175272 1.089520 2.200543 3.156151 23 C 2.561969 1.511811 2.571175 3.823600 3.723065 24 H 2.830776 2.157443 3.511995 4.576879 4.135651 25 H 3.505825 2.155994 2.820429 4.079238 4.144195 26 H 2.810988 2.153972 2.844125 4.272572 4.403272 27 O 1.421170 2.440593 3.705103 4.246466 3.493337 28 H 1.949522 3.270294 4.364402 4.763551 4.001369 29 H 1.094836 2.166011 2.518377 3.138699 3.132395 6 7 8 9 10 6 C 0.000000 7 H 1.090248 0.000000 8 H 1.089687 1.763458 0.000000 9 C 2.402631 3.368310 2.810085 0.000000 10 C 2.937037 4.014806 2.757584 1.528825 0.000000 11 H 3.430150 4.425195 3.095211 2.157001 1.092428 12 H 3.880571 4.969372 3.742995 2.158741 1.091902 13 H 2.631379 3.679105 2.171198 2.200661 1.084772 14 C 3.819556 4.672033 4.258750 1.529188 2.455953 15 H 4.250959 5.085523 4.511136 2.157647 2.643461 16 H 4.156641 4.828528 4.801377 2.207024 3.443593 17 H 4.553379 5.478799 4.929369 2.163405 2.701322 18 H 2.216268 2.683941 2.508942 2.240550 2.920251 19 H 2.617093 2.335446 3.623911 3.358155 4.666850 20 H 3.432529 3.625713 4.305996 2.870171 4.304267 21 H 3.273961 3.398197 4.311724 3.359468 4.680328 22 H 3.920416 4.356546 4.856485 2.832789 4.274709 23 C 3.801299 4.610974 4.327814 2.628422 3.210452 24 H 4.046437 4.961521 4.307992 2.906384 2.928845 25 H 4.563154 5.380178 5.127441 2.909480 3.592219 26 H 4.248887 4.883749 4.855633 3.555970 4.194670 27 O 2.488942 3.208763 2.495455 3.140423 3.028382 28 H 2.712225 3.181396 2.555293 3.928195 3.759369 29 H 2.203623 2.379747 2.952298 3.347427 4.078335 11 12 13 14 15 11 H 0.000000 12 H 1.760966 0.000000 13 H 1.771494 1.752457 0.000000 14 C 2.700285 2.638658 3.438260 0.000000 15 H 2.423738 2.900694 3.682561 1.091861 0.000000 16 H 3.698043 3.677630 4.342988 1.087282 1.759146 17 H 3.079148 2.419904 3.690536 1.091613 1.758192 18 H 2.774903 3.919958 3.268142 2.925735 2.848617 19 H 5.035946 5.481776 4.856004 4.002284 4.508576 20 H 4.519533 4.966629 4.871742 2.813471 3.219391 21 H 5.465057 5.112846 4.836498 3.989792 4.930370 22 H 4.944216 4.517970 4.808374 2.765727 3.750878 23 C 4.243649 3.020411 3.428080 3.212689 4.218956 24 H 3.990596 2.517921 2.988769 3.605041 4.464679 25 H 4.503943 3.228114 4.076778 2.933353 3.961420 26 H 5.251070 4.050820 4.246283 4.192802 5.233562 27 O 3.972738 3.395315 2.314763 4.560972 5.228363 28 H 4.591441 4.215545 2.892845 5.406184 6.014913 29 H 4.955276 4.618642 3.729595 4.625574 5.442365 16 17 18 19 20 16 H 0.000000 17 H 1.761351 0.000000 18 H 3.187673 3.946586 0.000000 19 H 3.618774 4.906829 2.702514 0.000000 20 H 2.161536 3.762138 2.492493 1.752494 0.000000 21 H 3.630911 4.432873 4.191644 2.393261 2.942449 22 H 2.168181 3.098317 4.015237 2.957045 2.353168 23 C 3.539843 2.957157 4.706618 4.587690 4.432699 24 H 4.189105 3.219825 5.030403 5.345457 5.219929 25 H 3.135462 2.422630 5.042533 4.961205 4.438758 26 H 4.353994 3.972267 5.455732 4.854807 4.958330 27 O 5.132396 4.751687 4.336046 4.605155 5.218998 28 H 5.951153 5.670579 4.760594 4.933716 5.792741 29 H 4.763067 5.041276 4.134921 3.173149 4.196657 21 22 23 24 25 21 H 0.000000 22 H 1.752152 0.000000 23 C 2.964989 2.721690 0.000000 24 H 3.929255 3.746035 1.089319 0.000000 25 H 3.356232 2.535067 1.091555 1.775049 0.000000 26 H 2.826492 3.020343 1.092156 1.760027 1.764202 27 O 3.846838 4.538410 2.805029 2.528124 3.855969 28 H 4.358019 5.285072 3.711935 3.441455 4.781359 29 H 2.191552 3.506723 2.976715 3.423925 3.914565 26 27 28 29 26 H 0.000000 27 O 3.021999 0.000000 28 H 3.781500 0.959791 0.000000 29 H 2.827094 2.049043 2.271771 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 -1.339832 0.648473 0.197271 2 6 0 -0.188032 -0.214183 0.757071 3 6 0 0.735197 0.794798 1.471013 4 6 0 1.390823 1.589848 0.309411 5 6 0 0.779830 0.929593 -0.938754 6 6 0 -0.686933 1.383187 -1.004064 7 1 0 -0.781892 2.467268 -0.937791 8 1 0 -1.168495 1.058970 -1.926235 9 6 0 0.650746 -0.551662 -0.514567 10 6 0 -0.063212 -1.437111 -1.536111 11 1 0 0.521711 -1.478937 -2.457802 12 1 0 -0.141576 -2.456040 -1.151540 13 1 0 -1.068316 -1.104453 -1.772406 14 6 0 1.990451 -1.221541 -0.206560 15 1 0 2.548505 -1.371074 -1.133046 16 1 0 2.622739 -0.653262 0.471270 17 1 0 1.825888 -2.206188 0.235036 18 1 0 1.339111 1.104105 -1.857939 19 1 0 1.158273 2.653680 0.348800 20 1 0 2.475760 1.498303 0.324985 21 1 0 0.172394 1.431261 2.154743 22 1 0 1.480254 0.268584 2.066868 23 6 0 -0.648645 -1.367100 1.619736 24 1 0 -1.283759 -2.048608 1.055118 25 1 0 0.205185 -1.921821 2.013122 26 1 0 -1.229786 -1.002630 2.469584 27 8 0 -2.446402 -0.165492 -0.166991 28 1 0 -3.158448 0.406461 -0.462049 29 1 0 -1.668696 1.352508 0.968537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4169223 1.1778042 1.0994800 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 721.0781035827 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= 7.73D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567382/Gau-28575.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001310 0.000315 -0.000765 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) = -467.082850573 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000114453 0.000052160 -0.000048133 2 6 -0.000096243 -0.000311571 -0.000124655 3 6 0.000175705 -0.000053414 0.000096596 4 6 0.000255284 0.000136690 0.000043352 5 6 0.000042714 -0.000310295 -0.000184332 6 6 0.000029918 0.000072967 0.000006403 7 1 -0.000092004 0.000051677 0.000005455 8 1 0.000082968 0.000012641 -0.000061161 9 6 -0.000282695 0.000205921 0.000081593 10 6 0.000035131 0.000069185 0.000049194 11 1 -0.000053267 0.000067784 0.000019259 12 1 0.000000984 -0.000044326 -0.000070852 13 1 -0.000008108 -0.000038313 0.000142347 14 6 -0.000010483 -0.000051831 -0.000017491 15 1 0.000053286 0.000042378 0.000005334 16 1 -0.000121176 0.000076712 0.000062545 17 1 0.000051024 -0.000057889 0.000009204 18 1 -0.000050659 0.000196639 0.000053338 19 1 -0.000020201 -0.000025659 0.000000379 20 1 -0.000062016 0.000058500 -0.000141591 21 1 -0.000020300 -0.000094596 0.000023463 22 1 -0.000002065 -0.000011185 -0.000076091 23 6 -0.000033408 0.000178930 0.000111511 24 1 0.000120742 0.000072582 0.000068926 25 1 0.000026696 -0.000089763 -0.000012857 26 1 -0.000009800 -0.000141248 -0.000052592 27 8 0.000017799 0.000066678 0.000064643 28 1 -0.000046647 -0.000034644 -0.000058697 29 1 -0.000097632 -0.000096710 0.000004908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311571 RMS 0.000099785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250939 RMS 0.000055364 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= -1.43D-05 DEPred=-9.15D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 7.66D-02 DXNew= 7.8353D-01 2.2985D-01 Trust test= 1.56D+00 RLast= 7.66D-02 DXMaxT set to 4.66D-01 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00132 0.00249 0.00321 0.00397 0.00561 Eigenvalues --- 0.00917 0.02211 0.02632 0.02961 0.03348 Eigenvalues --- 0.03582 0.03867 0.04435 0.04574 0.04671 Eigenvalues --- 0.05029 0.05067 0.05155 0.05189 0.05349 Eigenvalues --- 0.05420 0.05515 0.05628 0.05644 0.05658 Eigenvalues --- 0.05969 0.06236 0.06252 0.06728 0.06791 Eigenvalues --- 0.06862 0.07180 0.08145 0.08448 0.09086 Eigenvalues --- 0.10460 0.10630 0.11363 0.12199 0.14753 Eigenvalues --- 0.15448 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16020 0.16058 0.16137 0.16335 0.16611 Eigenvalues --- 0.17877 0.23506 0.24281 0.25618 0.25821 Eigenvalues --- 0.26163 0.27977 0.28120 0.28439 0.29241 Eigenvalues --- 0.29606 0.30770 0.31799 0.32004 0.32050 Eigenvalues --- 0.32071 0.32104 0.32138 0.32194 0.32202 Eigenvalues --- 0.32232 0.32238 0.32247 0.32268 0.32304 Eigenvalues --- 0.32609 0.33187 0.33587 0.34068 0.44729 Eigenvalues --- 0.59318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.55774543D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12086 -0.14698 -0.25808 0.15872 0.12549 Iteration 1 RMS(Cart)= 0.00446476 RMS(Int)= 0.00002920 Iteration 2 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91790 0.00005 0.00021 -0.00050 -0.00029 2.91760 R2 2.93321 -0.00009 -0.00011 -0.00002 -0.00013 2.93308 R3 2.68562 0.00002 0.00004 0.00008 0.00012 2.68574 R4 2.06894 -0.00013 -0.00047 0.00012 -0.00036 2.06859 R5 2.91539 0.00014 0.00040 0.00006 0.00046 2.91586 R6 2.94852 -0.00010 0.00012 -0.00068 -0.00056 2.94796 R7 2.85691 0.00002 -0.00016 0.00031 0.00015 2.85706 R8 2.93441 -0.00015 -0.00034 -0.00012 -0.00046 2.93395 R9 2.06086 -0.00009 -0.00028 0.00002 -0.00027 2.06059 R10 2.05889 -0.00007 -0.00028 0.00002 -0.00026 2.05863 R11 2.90746 0.00016 0.00025 0.00002 0.00027 2.90772 R12 2.05917 -0.00002 -0.00024 0.00015 -0.00009 2.05908 R13 2.05773 -0.00016 -0.00040 -0.00003 -0.00044 2.05729 R14 2.90392 0.00004 0.00037 -0.00007 0.00030 2.90421 R15 2.92188 0.00025 0.00031 0.00075 0.00106 2.92295 R16 2.05985 -0.00020 -0.00057 0.00001 -0.00056 2.05929 R17 2.06027 -0.00007 -0.00035 0.00014 -0.00021 2.06006 R18 2.05921 -0.00005 -0.00021 0.00002 -0.00019 2.05902 R19 2.88906 -0.00003 0.00011 -0.00034 -0.00023 2.88883 R20 2.88975 0.00005 0.00017 -0.00016 0.00001 2.88976 R21 2.06439 -0.00005 -0.00025 0.00011 -0.00014 2.06425 R22 2.06340 -0.00008 -0.00029 0.00005 -0.00024 2.06316 R23 2.04992 -0.00014 -0.00038 -0.00002 -0.00041 2.04951 R24 2.06332 -0.00005 -0.00022 0.00005 -0.00017 2.06315 R25 2.05467 -0.00008 -0.00024 0.00003 -0.00021 2.05446 R26 2.06285 -0.00005 -0.00027 0.00009 -0.00018 2.06267 R27 2.05851 -0.00012 -0.00043 0.00008 -0.00035 2.05817 R28 2.06274 -0.00002 -0.00013 0.00005 -0.00009 2.06265 R29 2.06388 -0.00012 -0.00034 -0.00001 -0.00035 2.06353 R30 1.81374 0.00006 0.00016 -0.00008 0.00008 1.81383 A1 1.80419 0.00001 -0.00029 0.00003 -0.00025 1.80394 A2 1.93238 -0.00002 0.00019 -0.00026 -0.00007 1.93231 A3 1.90491 0.00003 0.00022 -0.00002 0.00020 1.90510 A4 1.98258 0.00003 -0.00014 0.00057 0.00042 1.98300 A5 1.94678 -0.00005 -0.00002 -0.00039 -0.00041 1.94637 A6 1.89123 0.00000 0.00005 0.00005 0.00010 1.89133 A7 1.82222 -0.00004 -0.00006 0.00001 -0.00005 1.82217 A8 1.79914 0.00005 0.00000 0.00025 0.00026 1.79940 A9 1.98850 0.00004 0.00041 0.00008 0.00049 1.98899 A10 1.76901 0.00006 0.00029 0.00011 0.00040 1.76940 A11 2.00096 -0.00005 -0.00051 -0.00076 -0.00127 1.99969 A12 2.05318 -0.00006 -0.00011 0.00037 0.00025 2.05343 A13 1.81454 0.00003 0.00022 0.00017 0.00040 1.81494 A14 1.94227 0.00001 0.00000 0.00003 0.00002 1.94230 A15 1.92457 -0.00002 -0.00018 -0.00009 -0.00027 1.92430 A16 1.96934 -0.00005 -0.00016 -0.00006 -0.00022 1.96912 A17 1.94730 0.00003 0.00001 0.00020 0.00020 1.94750 A18 1.86701 0.00001 0.00010 -0.00023 -0.00012 1.86689 A19 1.79207 -0.00003 -0.00020 -0.00022 -0.00041 1.79166 A20 1.96353 0.00004 0.00006 0.00017 0.00023 1.96376 A21 1.94651 -0.00001 -0.00035 0.00057 0.00021 1.94672 A22 1.94286 0.00001 0.00005 -0.00014 -0.00010 1.94276 A23 1.95110 0.00000 0.00021 -0.00020 0.00001 1.95110 A24 1.86941 -0.00001 0.00022 -0.00017 0.00005 1.86946 A25 1.86174 -0.00003 0.00014 -0.00103 -0.00089 1.86085 A26 1.79436 0.00003 -0.00015 0.00025 0.00011 1.79447 A27 1.99505 -0.00001 0.00015 -0.00012 0.00003 1.99508 A28 1.78724 0.00000 0.00013 0.00033 0.00045 1.78769 A29 1.98958 0.00003 0.00022 0.00037 0.00059 1.99017 A30 2.01259 -0.00002 -0.00050 0.00016 -0.00035 2.01224 A31 1.80172 -0.00001 0.00028 -0.00001 0.00027 1.80200 A32 1.96815 -0.00002 -0.00046 -0.00018 -0.00064 1.96751 A33 1.90526 0.00001 -0.00055 0.00115 0.00060 1.90585 A34 1.95418 0.00003 0.00014 -0.00014 0.00000 1.95418 A35 1.94976 0.00003 0.00057 -0.00004 0.00052 1.95028 A36 1.88473 -0.00003 0.00002 -0.00070 -0.00067 1.88406 A37 1.63210 -0.00009 -0.00022 -0.00015 -0.00037 1.63173 A38 2.00292 0.00008 0.00031 0.00038 0.00069 2.00361 A39 1.98402 0.00000 -0.00041 0.00037 -0.00004 1.98397 A40 1.99382 0.00005 -0.00017 0.00024 0.00007 1.99389 A41 1.98426 0.00007 0.00020 0.00022 0.00043 1.98468 A42 1.86503 -0.00009 0.00023 -0.00089 -0.00066 1.86437 A43 1.91334 0.00004 0.00005 0.00016 0.00022 1.91356 A44 1.91627 0.00008 0.00007 0.00047 0.00053 1.91680 A45 1.98301 0.00002 -0.00012 0.00034 0.00022 1.98324 A46 1.87534 -0.00006 -0.00031 -0.00010 -0.00041 1.87493 A47 1.90082 -0.00003 0.00030 -0.00061 -0.00031 1.90052 A48 1.87171 -0.00005 -0.00001 -0.00030 -0.00031 1.87139 A49 1.91437 0.00001 0.00006 0.00019 0.00025 1.91462 A50 1.98896 0.00009 0.00013 0.00049 0.00062 1.98958 A51 1.92255 0.00002 -0.00013 0.00011 -0.00002 1.92254 A52 1.87900 -0.00003 0.00027 -0.00023 0.00004 1.87905 A53 1.87212 -0.00002 -0.00013 0.00001 -0.00012 1.87199 A54 1.88275 -0.00009 -0.00021 -0.00061 -0.00082 1.88193 A55 1.93797 0.00012 0.00024 0.00052 0.00076 1.93873 A56 1.93358 -0.00010 -0.00027 -0.00033 -0.00060 1.93297 A57 1.93012 -0.00011 -0.00044 -0.00021 -0.00064 1.92948 A58 1.90172 0.00000 0.00027 -0.00033 -0.00005 1.90167 A59 1.87745 -0.00001 -0.00016 -0.00002 -0.00019 1.87727 A60 1.88113 0.00012 0.00037 0.00038 0.00075 1.88188 A61 1.89140 0.00005 -0.00004 0.00038 0.00035 1.89175 D1 1.29052 0.00000 -0.00105 -0.00095 -0.00199 1.28853 D2 -0.55202 -0.00008 -0.00135 -0.00115 -0.00249 -0.55452 D3 -2.79693 -0.00006 -0.00147 -0.00185 -0.00332 -2.80025 D4 -2.86356 0.00003 -0.00129 -0.00039 -0.00168 -2.86524 D5 1.57708 -0.00004 -0.00159 -0.00059 -0.00218 1.57490 D6 -0.66782 -0.00003 -0.00171 -0.00129 -0.00301 -0.67083 D7 -0.78325 0.00004 -0.00098 -0.00050 -0.00148 -0.78473 D8 -2.62580 -0.00003 -0.00127 -0.00070 -0.00198 -2.62777 D9 1.41249 -0.00002 -0.00140 -0.00141 -0.00281 1.40968 D10 -0.06180 -0.00001 0.00142 0.00126 0.00268 -0.05912 D11 -2.17407 -0.00002 0.00132 0.00153 0.00284 -2.17123 D12 2.01427 0.00003 0.00196 0.00173 0.00370 2.01797 D13 -2.15690 0.00000 0.00144 0.00126 0.00270 -2.15420 D14 2.01401 -0.00002 0.00135 0.00152 0.00287 2.01688 D15 -0.08083 0.00003 0.00199 0.00173 0.00372 -0.07711 D16 1.98275 0.00001 0.00150 0.00107 0.00257 1.98532 D17 -0.12953 -0.00001 0.00140 0.00134 0.00274 -0.12679 D18 -2.22436 0.00004 0.00204 0.00154 0.00359 -2.22077 D19 3.08580 0.00003 -0.00689 0.00910 0.00222 3.08802 D20 -1.17654 0.00005 -0.00721 0.00933 0.00212 -1.17442 D21 0.99726 0.00001 -0.00729 0.00925 0.00196 0.99922 D22 -1.24331 0.00001 -0.00147 0.00021 -0.00126 -1.24457 D23 0.88145 -0.00003 -0.00152 0.00025 -0.00127 0.88017 D24 2.95041 -0.00003 -0.00151 -0.00007 -0.00159 2.94883 D25 0.62169 0.00008 -0.00139 0.00051 -0.00087 0.62082 D26 2.74644 0.00004 -0.00144 0.00055 -0.00088 2.74556 D27 -1.46778 0.00004 -0.00143 0.00023 -0.00120 -1.46897 D28 2.85200 0.00002 -0.00163 0.00059 -0.00104 2.85096 D29 -1.30643 -0.00002 -0.00168 0.00063 -0.00105 -1.30748 D30 0.76254 -0.00002 -0.00167 0.00031 -0.00136 0.76117 D31 0.92350 0.00001 0.00064 0.00018 0.00082 0.92432 D32 -1.14935 -0.00002 0.00087 -0.00014 0.00072 -1.14863 D33 2.97956 0.00004 0.00063 0.00046 0.00110 2.98066 D34 -0.95953 0.00002 0.00061 0.00007 0.00068 -0.95886 D35 -3.03239 -0.00001 0.00084 -0.00025 0.00058 -3.03181 D36 1.09653 0.00005 0.00061 0.00035 0.00095 1.09748 D37 3.12760 0.00007 0.00111 0.00073 0.00184 3.12944 D38 1.05475 0.00004 0.00134 0.00041 0.00175 1.05650 D39 -1.09952 0.00010 0.00111 0.00101 0.00212 -1.09740 D40 1.05749 0.00003 -0.00060 0.00160 0.00100 1.05849 D41 -3.10998 0.00004 -0.00028 0.00131 0.00103 -3.10895 D42 -1.02536 0.00005 -0.00027 0.00143 0.00116 -1.02420 D43 -3.12773 -0.00002 -0.00075 0.00108 0.00033 -3.12740 D44 -1.01201 -0.00002 -0.00043 0.00079 0.00036 -1.01165 D45 1.07261 -0.00001 -0.00042 0.00091 0.00049 1.07310 D46 -1.05078 -0.00003 -0.00087 0.00088 0.00000 -1.05078 D47 1.06494 -0.00002 -0.00055 0.00059 0.00004 1.06498 D48 -3.13363 -0.00001 -0.00054 0.00071 0.00017 -3.13347 D49 -0.01281 -0.00001 0.00179 -0.00043 0.00136 -0.01145 D50 2.07758 0.00000 0.00175 -0.00065 0.00111 2.07868 D51 -2.10460 0.00001 0.00183 -0.00034 0.00148 -2.10311 D52 -2.11946 -0.00001 0.00173 -0.00054 0.00120 -2.11827 D53 -0.02908 0.00000 0.00170 -0.00075 0.00095 -0.02813 D54 2.07193 0.00001 0.00177 -0.00045 0.00132 2.07326 D55 2.06116 0.00000 0.00171 -0.00034 0.00137 2.06252 D56 -2.13164 0.00001 0.00167 -0.00056 0.00112 -2.13052 D57 -0.03063 0.00001 0.00175 -0.00025 0.00150 -0.02913 D58 1.26313 0.00003 -0.00140 0.00065 -0.00075 1.26238 D59 -0.61024 0.00003 -0.00153 0.00054 -0.00099 -0.61123 D60 -2.80447 0.00004 -0.00089 0.00024 -0.00065 -2.80512 D61 -0.84155 0.00000 -0.00138 0.00065 -0.00073 -0.84229 D62 -2.71492 0.00000 -0.00151 0.00054 -0.00098 -2.71590 D63 1.37404 0.00001 -0.00087 0.00023 -0.00064 1.37340 D64 -2.93146 0.00000 -0.00183 0.00109 -0.00074 -2.93219 D65 1.47836 0.00000 -0.00196 0.00098 -0.00098 1.47738 D66 -0.71587 0.00001 -0.00132 0.00068 -0.00064 -0.71651 D67 -1.21668 -0.00002 -0.00102 -0.00138 -0.00240 -1.21909 D68 0.90505 -0.00004 -0.00133 -0.00168 -0.00301 0.90204 D69 3.02154 -0.00004 -0.00080 -0.00271 -0.00350 3.01804 D70 0.66174 0.00000 -0.00108 -0.00132 -0.00240 0.65934 D71 2.78348 -0.00002 -0.00139 -0.00161 -0.00300 2.78047 D72 -1.38321 -0.00002 -0.00086 -0.00264 -0.00350 -1.38671 D73 2.84766 -0.00001 -0.00148 -0.00068 -0.00217 2.84549 D74 -1.31380 -0.00002 -0.00179 -0.00098 -0.00277 -1.31657 D75 0.80270 -0.00003 -0.00126 -0.00200 -0.00327 0.79943 D76 0.96514 -0.00003 0.00058 -0.00021 0.00037 0.96551 D77 3.04548 0.00003 0.00076 0.00022 0.00098 3.04646 D78 -1.09072 0.00000 0.00110 -0.00062 0.00049 -1.09024 D79 -0.96451 0.00000 0.00043 0.00071 0.00114 -0.96337 D80 1.11583 0.00005 0.00061 0.00114 0.00175 1.11758 D81 -3.02037 0.00002 0.00095 0.00031 0.00126 -3.01911 D82 -3.13523 -0.00003 0.00036 -0.00008 0.00028 -3.13495 D83 -1.05489 0.00003 0.00054 0.00035 0.00089 -1.05400 D84 1.09209 -0.00001 0.00088 -0.00049 0.00039 1.09249 D85 2.97216 0.00001 0.00323 0.00275 0.00598 2.97814 D86 -1.25469 0.00000 0.00293 0.00300 0.00593 -1.24876 D87 0.84106 0.00000 0.00289 0.00317 0.00606 0.84712 D88 1.11589 0.00004 0.00343 0.00255 0.00598 1.12187 D89 -3.11097 0.00004 0.00313 0.00281 0.00593 -3.10503 D90 -1.01521 0.00004 0.00308 0.00298 0.00606 -1.00915 D91 -1.09446 -0.00001 0.00311 0.00279 0.00590 -1.08856 D92 0.96188 -0.00001 0.00281 0.00304 0.00585 0.96772 D93 3.05763 -0.00001 0.00276 0.00321 0.00598 3.06361 D94 -3.07998 0.00006 0.00590 0.01011 0.01601 -3.06398 D95 -0.97221 0.00010 0.00638 0.01028 0.01667 -0.95555 D96 1.14643 0.00006 0.00610 0.00992 0.01602 1.16245 D97 -1.24054 -0.00001 0.00551 0.01026 0.01577 -1.22477 D98 0.86723 0.00003 0.00599 0.01044 0.01643 0.88366 D99 2.98587 -0.00001 0.00571 0.01007 0.01578 3.00166 D100 0.97548 0.00002 0.00560 0.01005 0.01565 0.99113 D101 3.08325 0.00006 0.00609 0.01022 0.01631 3.09956 D102 -1.08129 0.00003 0.00580 0.00986 0.01566 -1.06563 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.028885 0.001800 NO RMS Displacement 0.004465 0.001200 NO Predicted change in Energy=-3.854184D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003215 -0.002504 0.022783 2 6 0 -0.003787 0.011715 1.566646 3 6 0 1.490334 -0.012081 1.951229 4 6 0 1.947881 -1.451151 1.590354 5 6 0 0.655185 -2.091660 1.055298 6 6 0 0.390942 -1.463561 -0.322220 7 1 0 1.264737 -1.522001 -0.971422 8 1 0 -0.440414 -1.947654 -0.833786 9 6 0 -0.439184 -1.440699 1.933398 10 6 0 -1.867695 -1.803587 1.527679 11 1 0 -2.028729 -2.874676 1.669375 12 1 0 -2.579188 -1.278465 2.167994 13 1 0 -2.107267 -1.545132 0.501975 14 6 0 -0.306291 -1.764108 3.422083 15 1 0 -0.551103 -2.814121 3.593866 16 1 0 0.687337 -1.586726 3.826043 17 1 0 -1.013759 -1.167743 4.001089 18 1 0 0.662463 -3.181360 1.052082 19 1 0 2.736052 -1.462066 0.838067 20 1 0 2.329857 -1.979543 2.462195 21 1 0 2.049149 0.756140 1.415904 22 1 0 1.609278 0.191366 3.014815 23 6 0 -0.790176 1.153440 2.169858 24 1 0 -1.837276 1.107428 1.873749 25 1 0 -0.728534 1.132360 3.259421 26 1 0 -0.393892 2.112941 1.831161 27 8 0 -1.275106 0.378896 -0.483904 28 1 0 -1.223779 0.405574 -1.441995 29 1 0 0.741833 0.711345 -0.342700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543928 0.000000 3 C 2.439197 1.543006 0.000000 4 C 2.891822 2.439169 1.552579 0.000000 5 C 2.421601 2.262721 2.413465 1.538700 0.000000 6 C 1.552119 2.429005 2.912735 2.466202 1.536844 7 H 2.214727 3.225403 3.297369 2.652245 2.191726 8 H 2.169899 3.129192 3.902632 3.439029 2.188542 9 C 2.430828 1.559995 2.400897 2.411611 1.546756 10 C 2.997482 2.602114 3.829523 3.832331 2.582839 11 H 3.881152 3.527350 4.545073 4.224463 2.862446 12 H 3.586871 2.942597 4.267520 4.567038 3.515757 13 H 2.652614 2.825230 4.170529 4.199717 2.869843 14 C 3.840617 2.586059 2.908758 2.921380 2.575538 15 H 4.577991 3.520586 3.836293 3.480900 2.901966 16 H 4.177488 2.852638 2.576672 2.570147 2.816561 17 H 4.266837 2.887504 3.436272 3.829266 3.509513 18 H 3.407008 3.302180 3.396787 2.221634 1.089729 19 H 3.209142 3.195242 2.212103 1.089619 2.184853 20 H 3.911859 3.195780 2.199271 1.088673 2.190081 21 H 2.593940 2.188935 1.090418 2.216489 3.191103 22 H 3.404405 2.175188 1.089382 2.200364 3.156296 23 C 2.562312 1.511889 2.570401 3.823176 3.723169 24 H 2.832279 2.157912 3.511737 4.577560 4.137196 25 H 3.505685 2.155596 2.818597 4.077194 4.143325 26 H 2.810332 2.153439 2.842613 4.271375 4.402408 27 O 1.421234 2.440457 3.705455 4.247266 3.492681 28 H 1.949842 3.270387 4.365182 4.764662 4.000395 29 H 1.094648 2.165880 2.519069 3.141280 3.133488 6 7 8 9 10 6 C 0.000000 7 H 1.090136 0.000000 8 H 1.089586 1.762857 0.000000 9 C 2.403632 3.368671 2.813239 0.000000 10 C 2.939250 4.017080 2.763043 1.528705 0.000000 11 H 3.436932 4.432883 3.106111 2.157000 1.092356 12 H 3.880347 4.969004 3.746044 2.158928 1.091777 13 H 2.631919 3.679924 2.173632 2.200540 1.084556 14 C 3.820506 4.672219 4.261935 1.529194 2.455260 15 H 4.248198 5.080227 4.512994 2.157769 2.650230 16 H 4.160662 4.832520 4.807920 2.207369 3.443500 17 H 4.555403 5.481142 4.930822 2.163328 2.692817 18 H 2.216588 2.685289 2.508957 2.240590 2.919958 19 H 2.616450 2.332941 3.622268 3.358919 4.667622 20 H 3.431996 3.624024 4.305683 2.870117 4.303920 21 H 3.270749 3.391837 4.309238 3.359420 4.680424 22 H 3.919047 4.352519 4.856786 2.833601 4.275599 23 C 3.801866 4.609586 4.331395 2.628433 3.212078 24 H 4.049349 4.963002 4.314568 2.907090 2.931672 25 H 4.562914 5.377620 5.130676 2.909071 3.593940 26 H 4.247868 4.880402 4.857215 3.555399 4.195639 27 O 2.489278 3.209655 2.496390 3.138956 3.026692 28 H 2.711989 3.182718 2.553676 3.926525 3.756859 29 H 2.203125 2.378351 2.951126 3.347644 4.078338 11 12 13 14 15 11 H 0.000000 12 H 1.760544 0.000000 13 H 1.771066 1.751981 0.000000 14 C 2.696690 2.640956 3.437803 0.000000 15 H 2.427079 2.916244 3.686701 1.091774 0.000000 16 H 3.699601 3.676185 4.342922 1.087173 1.759016 17 H 3.062789 2.413103 3.685374 1.091518 1.757966 18 H 2.778060 3.921042 3.263627 2.926430 2.840470 19 H 5.038817 5.482170 4.855676 4.003026 4.497540 20 H 4.519635 4.967574 4.870240 2.813730 3.205796 21 H 5.465909 5.111434 4.838069 3.990551 4.924590 22 H 4.944281 4.518933 4.810664 2.767517 3.746398 23 C 4.243844 3.019061 3.434945 3.211588 4.222143 24 H 3.991939 2.515850 2.998456 3.603744 4.471196 25 H 4.502787 3.229274 4.083305 2.931599 3.964600 26 H 5.251208 4.048532 4.252515 4.191684 5.235245 27 O 3.973700 3.388221 2.316535 4.559364 5.229508 28 H 4.592233 4.207748 2.892201 5.404494 6.014884 29 H 4.958226 4.614337 3.731291 4.626016 5.440326 16 17 18 19 20 16 H 0.000000 17 H 1.760658 0.000000 18 H 3.199740 3.944746 0.000000 19 H 3.625020 4.914511 2.702137 0.000000 20 H 2.170774 3.769216 2.492586 1.752303 0.000000 21 H 3.626613 4.445887 4.190366 2.392942 2.942360 22 H 2.160944 3.114520 4.015477 2.956634 2.353183 23 C 3.526259 2.965011 4.706386 4.587899 4.431213 24 H 4.176553 3.221826 5.031653 5.346987 5.219259 25 H 3.117561 2.433495 5.041369 4.959573 4.435456 26 H 4.340064 3.981923 5.454583 4.854221 4.956354 27 O 5.127426 4.751375 4.334611 4.607184 5.218956 28 H 5.947592 5.669798 4.758616 4.936297 5.793084 29 H 4.760517 5.047929 4.135803 3.177237 4.198826 21 22 23 24 25 21 H 0.000000 22 H 1.751848 0.000000 23 C 2.964466 2.719727 0.000000 24 H 3.929037 3.744321 1.089135 0.000000 25 H 3.354940 2.531930 1.091509 1.774829 0.000000 26 H 2.825208 3.017645 1.091970 1.759610 1.764498 27 O 3.847370 4.538268 2.806693 2.530874 3.857322 28 H 4.359191 5.285381 3.713866 3.444291 4.782970 29 H 2.191751 3.506529 2.975810 3.423644 3.913376 26 27 28 29 26 H 0.000000 27 O 3.023735 0.000000 28 H 3.783830 0.959836 0.000000 29 H 2.824892 2.049025 2.272791 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 -1.340284 0.648022 0.197558 2 6 0 -0.187567 -0.213266 0.757148 3 6 0 0.735897 0.797264 1.469124 4 6 0 1.391541 1.590307 0.306491 5 6 0 0.778769 0.928903 -0.940367 6 6 0 -0.687864 1.383782 -1.003309 7 1 0 -0.781929 2.467685 -0.934735 8 1 0 -1.170873 1.062516 -1.925637 9 6 0 0.649831 -0.552492 -0.514574 10 6 0 -0.064349 -1.438951 -1.534906 11 1 0 0.523082 -1.486722 -2.454625 12 1 0 -0.148141 -2.456149 -1.147267 13 1 0 -1.067190 -1.103464 -1.775783 14 6 0 1.989410 -1.222781 -0.206882 15 1 0 2.553777 -1.358939 -1.131501 16 1 0 2.616061 -0.662513 0.482578 17 1 0 1.824770 -2.213409 0.220858 18 1 0 1.336917 1.102077 -1.860144 19 1 0 1.160030 2.654367 0.344545 20 1 0 2.476171 1.497734 0.321264 21 1 0 0.173277 1.434963 2.151626 22 1 0 1.480640 0.272020 2.065974 23 6 0 -0.645913 -1.364638 1.623212 24 1 0 -1.280997 -2.048526 1.061801 25 1 0 0.209364 -1.917063 2.016558 26 1 0 -1.226323 -0.998140 2.472449 27 8 0 -2.445922 -0.167308 -0.166732 28 1 0 -3.158211 0.403449 -0.463659 29 1 0 -1.669885 1.351681 0.968584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4163334 1.1780225 1.0994713 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 721.0573276865 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= 7.73D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567382/Gau-28575.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000470 -0.000327 -0.000047 Ang= 0.07 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) = -467.082858122 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 0.000037279 0.000030859 -0.000020243 2 6 -0.000085921 -0.000125512 -0.000090462 3 6 0.000098406 -0.000053630 0.000062309 4 6 0.000034694 0.000072119 0.000017718 5 6 0.000036387 -0.000058192 -0.000052329 6 6 -0.000115357 0.000012445 0.000039250 7 1 -0.000010025 0.000011833 -0.000004383 8 1 -0.000042966 0.000005700 -0.000038608 9 6 -0.000084322 0.000131315 -0.000001743 10 6 0.000034522 -0.000003398 -0.000007550 11 1 -0.000012326 -0.000000144 0.000022270 12 1 -0.000008881 0.000018422 -0.000016351 13 1 0.000000232 -0.000008052 -0.000013452 14 6 0.000053347 -0.000053015 -0.000037368 15 1 0.000007176 -0.000039152 0.000003479 16 1 0.000016046 0.000021182 0.000009146 17 1 0.000033987 0.000026943 -0.000007639 18 1 -0.000046353 0.000018121 0.000003581 19 1 -0.000003788 -0.000016582 -0.000005441 20 1 -0.000053882 -0.000017020 0.000040026 21 1 -0.000007169 -0.000008989 -0.000032041 22 1 0.000052980 0.000021195 -0.000028038 23 6 0.000028110 0.000041292 0.000068111 24 1 0.000008183 0.000016453 0.000014416 25 1 0.000014037 -0.000040368 0.000036784 26 1 0.000029894 -0.000007311 -0.000018480 27 8 0.000040470 0.000030164 0.000091325 28 1 -0.000013374 -0.000036004 -0.000010196 29 1 -0.000041383 0.000009325 -0.000024090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131315 RMS 0.000043110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088653 RMS 0.000023077 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= -7.55D-06 DEPred=-3.85D-06 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-02 DXNew= 7.8353D-01 1.6260D-01 Trust test= 1.96D+00 RLast= 5.42D-02 DXMaxT set to 4.66D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00130 0.00186 0.00281 0.00396 0.00538 Eigenvalues --- 0.00960 0.02210 0.02627 0.02968 0.03336 Eigenvalues --- 0.03598 0.03948 0.04432 0.04607 0.04813 Eigenvalues --- 0.05050 0.05072 0.05151 0.05229 0.05415 Eigenvalues --- 0.05447 0.05524 0.05630 0.05650 0.05659 Eigenvalues --- 0.05982 0.06247 0.06256 0.06725 0.06805 Eigenvalues --- 0.06879 0.07191 0.08077 0.08470 0.09099 Eigenvalues --- 0.10567 0.10670 0.11299 0.12340 0.14794 Eigenvalues --- 0.15577 0.15885 0.16000 0.16003 0.16004 Eigenvalues --- 0.16015 0.16076 0.16139 0.16181 0.16616 Eigenvalues --- 0.17899 0.23952 0.24624 0.25715 0.25842 Eigenvalues --- 0.26145 0.27864 0.28131 0.28598 0.29102 Eigenvalues --- 0.29624 0.30726 0.31837 0.32003 0.32064 Eigenvalues --- 0.32067 0.32114 0.32165 0.32196 0.32206 Eigenvalues --- 0.32232 0.32239 0.32262 0.32281 0.32307 Eigenvalues --- 0.32808 0.33176 0.33710 0.38860 0.45273 Eigenvalues --- 0.59448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.34991999D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13009 0.15047 -0.47880 0.10154 0.09670 Iteration 1 RMS(Cart)= 0.00372807 RMS(Int)= 0.00001206 Iteration 2 RMS(Cart)= 0.00001265 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91760 -0.00002 -0.00013 -0.00027 -0.00040 2.91720 R2 2.93308 -0.00003 -0.00007 -0.00004 -0.00011 2.93297 R3 2.68574 -0.00007 0.00005 -0.00012 -0.00007 2.68567 R4 2.06859 -0.00001 -0.00030 0.00010 -0.00020 2.06839 R5 2.91586 0.00009 0.00021 0.00042 0.00062 2.91648 R6 2.94796 -0.00008 0.00013 -0.00063 -0.00050 2.94747 R7 2.85706 0.00001 0.00004 0.00002 0.00006 2.85711 R8 2.93395 -0.00005 -0.00027 -0.00020 -0.00047 2.93348 R9 2.06059 0.00000 -0.00017 0.00004 -0.00013 2.06046 R10 2.05863 -0.00001 -0.00023 0.00007 -0.00016 2.05847 R11 2.90772 0.00006 0.00027 -0.00011 0.00016 2.90788 R12 2.05908 -0.00001 -0.00012 0.00003 -0.00009 2.05899 R13 2.05729 0.00003 -0.00025 0.00011 -0.00014 2.05716 R14 2.90421 0.00001 0.00035 0.00006 0.00041 2.90462 R15 2.92295 -0.00006 0.00027 0.00000 0.00027 2.92322 R16 2.05929 -0.00002 -0.00040 0.00006 -0.00033 2.05896 R17 2.06006 0.00000 -0.00022 0.00013 -0.00009 2.05997 R18 2.05902 0.00004 -0.00012 0.00010 -0.00002 2.05900 R19 2.88883 -0.00001 -0.00002 -0.00011 -0.00013 2.88870 R20 2.88976 -0.00002 0.00010 -0.00020 -0.00010 2.88966 R21 2.06425 0.00001 -0.00014 0.00010 -0.00003 2.06422 R22 2.06316 -0.00001 -0.00019 0.00003 -0.00016 2.06300 R23 2.04951 0.00002 -0.00026 0.00006 -0.00019 2.04932 R24 2.06315 0.00004 -0.00012 0.00013 0.00001 2.06316 R25 2.05446 0.00002 -0.00013 0.00006 -0.00008 2.05438 R26 2.06267 -0.00001 -0.00017 0.00006 -0.00011 2.06256 R27 2.05817 0.00000 -0.00028 0.00013 -0.00015 2.05801 R28 2.06265 0.00003 -0.00007 0.00010 0.00003 2.06268 R29 2.06353 0.00001 -0.00024 0.00009 -0.00016 2.06337 R30 1.81383 0.00002 0.00007 0.00002 0.00009 1.81392 A1 1.80394 0.00000 -0.00027 -0.00017 -0.00044 1.80349 A2 1.93231 -0.00003 0.00003 -0.00031 -0.00028 1.93203 A3 1.90510 0.00003 0.00013 0.00043 0.00056 1.90566 A4 1.98300 0.00000 0.00011 0.00006 0.00016 1.98317 A5 1.94637 0.00001 -0.00013 0.00014 0.00000 1.94637 A6 1.89133 0.00000 0.00013 -0.00013 0.00000 1.89133 A7 1.82217 0.00003 -0.00051 0.00050 -0.00001 1.82216 A8 1.79940 -0.00002 0.00002 -0.00003 -0.00001 1.79939 A9 1.98899 0.00001 0.00034 0.00020 0.00054 1.98953 A10 1.76940 0.00001 0.00065 -0.00004 0.00062 1.77002 A11 1.99969 -0.00004 -0.00064 -0.00035 -0.00099 1.99870 A12 2.05343 0.00001 0.00014 -0.00022 -0.00007 2.05336 A13 1.81494 -0.00003 0.00015 0.00012 0.00027 1.81521 A14 1.94230 0.00001 0.00010 -0.00037 -0.00027 1.94203 A15 1.92430 0.00002 -0.00030 0.00053 0.00023 1.92453 A16 1.96912 0.00002 -0.00005 -0.00015 -0.00020 1.96892 A17 1.94750 0.00000 0.00011 0.00010 0.00022 1.94771 A18 1.86689 -0.00001 -0.00002 -0.00021 -0.00023 1.86666 A19 1.79166 0.00002 -0.00008 -0.00026 -0.00034 1.79132 A20 1.96376 0.00000 0.00000 0.00033 0.00032 1.96409 A21 1.94672 -0.00002 -0.00009 -0.00011 -0.00020 1.94652 A22 1.94276 -0.00001 -0.00020 0.00044 0.00024 1.94300 A23 1.95110 -0.00001 0.00023 -0.00059 -0.00036 1.95074 A24 1.86946 0.00002 0.00014 0.00016 0.00031 1.86977 A25 1.86085 0.00004 0.00011 0.00037 0.00049 1.86134 A26 1.79447 -0.00002 -0.00039 -0.00007 -0.00046 1.79401 A27 1.99508 0.00000 0.00012 -0.00007 0.00005 1.99513 A28 1.78769 -0.00003 0.00011 0.00002 0.00014 1.78783 A29 1.99017 0.00000 0.00035 -0.00006 0.00029 1.99046 A30 2.01224 0.00000 -0.00034 -0.00016 -0.00051 2.01173 A31 1.80200 -0.00001 0.00034 0.00005 0.00040 1.80239 A32 1.96751 -0.00002 -0.00042 -0.00001 -0.00043 1.96707 A33 1.90585 0.00001 -0.00014 0.00030 0.00016 1.90601 A34 1.95418 0.00001 0.00003 -0.00009 -0.00006 1.95411 A35 1.95028 0.00001 0.00043 -0.00004 0.00039 1.95067 A36 1.88406 0.00000 -0.00021 -0.00019 -0.00040 1.88365 A37 1.63173 0.00003 -0.00014 -0.00005 -0.00019 1.63154 A38 2.00361 0.00001 0.00037 0.00046 0.00083 2.00444 A39 1.98397 -0.00003 0.00017 -0.00037 -0.00021 1.98376 A40 1.99389 -0.00004 -0.00020 -0.00029 -0.00049 1.99340 A41 1.98468 -0.00003 -0.00008 -0.00002 -0.00011 1.98458 A42 1.86437 0.00006 -0.00010 0.00022 0.00012 1.86449 A43 1.91356 -0.00001 0.00013 -0.00015 -0.00002 1.91354 A44 1.91680 0.00003 0.00017 0.00035 0.00052 1.91732 A45 1.98324 -0.00001 0.00000 0.00006 0.00006 1.98330 A46 1.87493 -0.00001 -0.00029 0.00017 -0.00012 1.87481 A47 1.90052 0.00000 0.00003 -0.00030 -0.00028 1.90024 A48 1.87139 -0.00001 -0.00007 -0.00012 -0.00019 1.87121 A49 1.91462 0.00001 0.00009 0.00022 0.00031 1.91493 A50 1.98958 0.00000 0.00029 -0.00009 0.00020 1.98978 A51 1.92254 -0.00003 -0.00006 -0.00016 -0.00022 1.92232 A52 1.87905 0.00000 0.00006 0.00008 0.00014 1.87919 A53 1.87199 0.00002 -0.00011 0.00034 0.00023 1.87222 A54 1.88193 -0.00001 -0.00030 -0.00036 -0.00066 1.88127 A55 1.93873 0.00002 0.00036 0.00004 0.00040 1.93913 A56 1.93297 -0.00003 -0.00029 -0.00018 -0.00047 1.93250 A57 1.92948 -0.00003 -0.00038 -0.00005 -0.00044 1.92904 A58 1.90167 0.00000 0.00010 -0.00017 -0.00007 1.90160 A59 1.87727 0.00001 -0.00016 0.00014 -0.00002 1.87725 A60 1.88188 0.00004 0.00039 0.00024 0.00062 1.88250 A61 1.89175 -0.00002 0.00002 0.00009 0.00011 1.89185 D1 1.28853 0.00002 -0.00096 -0.00104 -0.00199 1.28653 D2 -0.55452 0.00001 -0.00151 -0.00115 -0.00265 -0.55717 D3 -2.80025 0.00000 -0.00193 -0.00098 -0.00291 -2.80316 D4 -2.86524 0.00000 -0.00098 -0.00123 -0.00220 -2.86744 D5 1.57490 -0.00001 -0.00153 -0.00134 -0.00287 1.57203 D6 -0.67083 -0.00002 -0.00195 -0.00117 -0.00312 -0.67396 D7 -0.78473 0.00000 -0.00072 -0.00130 -0.00202 -0.78675 D8 -2.62777 -0.00001 -0.00127 -0.00141 -0.00268 -2.63045 D9 1.40968 -0.00002 -0.00169 -0.00125 -0.00294 1.40674 D10 -0.05912 -0.00002 0.00169 0.00114 0.00283 -0.05630 D11 -2.17123 -0.00002 0.00166 0.00122 0.00288 -2.16835 D12 2.01797 -0.00001 0.00229 0.00126 0.00356 2.02153 D13 -2.15420 0.00001 0.00177 0.00159 0.00336 -2.15084 D14 2.01688 0.00002 0.00174 0.00168 0.00342 2.02029 D15 -0.07711 0.00003 0.00237 0.00172 0.00409 -0.07302 D16 1.98532 0.00001 0.00162 0.00161 0.00324 1.98855 D17 -0.12679 0.00002 0.00159 0.00170 0.00329 -0.12350 D18 -2.22077 0.00003 0.00223 0.00174 0.00397 -2.21681 D19 3.08802 0.00004 -0.00323 0.00657 0.00334 3.09136 D20 -1.17442 0.00002 -0.00349 0.00618 0.00270 -1.17172 D21 0.99922 0.00002 -0.00349 0.00630 0.00281 1.00203 D22 -1.24457 -0.00001 -0.00250 -0.00061 -0.00311 -1.24768 D23 0.88017 0.00000 -0.00241 -0.00092 -0.00333 0.87684 D24 2.94883 -0.00001 -0.00257 -0.00106 -0.00364 2.94519 D25 0.62082 -0.00002 -0.00241 -0.00051 -0.00292 0.61789 D26 2.74556 -0.00001 -0.00232 -0.00082 -0.00314 2.74242 D27 -1.46897 -0.00001 -0.00248 -0.00096 -0.00345 -1.47242 D28 2.85096 -0.00002 -0.00214 -0.00102 -0.00316 2.84780 D29 -1.30748 -0.00002 -0.00205 -0.00133 -0.00338 -1.31086 D30 0.76117 -0.00002 -0.00221 -0.00147 -0.00369 0.75749 D31 0.92432 0.00003 0.00068 0.00064 0.00132 0.92564 D32 -1.14863 0.00005 0.00087 0.00085 0.00172 -1.14691 D33 2.98066 -0.00001 0.00056 0.00048 0.00104 2.98169 D34 -0.95886 0.00000 0.00102 0.00013 0.00114 -0.95771 D35 -3.03181 0.00002 0.00121 0.00033 0.00154 -3.03027 D36 1.09748 -0.00004 0.00090 -0.00004 0.00086 1.09834 D37 3.12944 0.00003 0.00124 0.00074 0.00198 3.13142 D38 1.05650 0.00006 0.00143 0.00095 0.00238 1.05887 D39 -1.09740 0.00000 0.00112 0.00058 0.00170 -1.09571 D40 1.05849 -0.00001 0.00029 -0.00098 -0.00069 1.05779 D41 -3.10895 -0.00002 0.00046 -0.00129 -0.00083 -3.10978 D42 -1.02420 -0.00001 0.00051 -0.00115 -0.00064 -1.02484 D43 -3.12740 0.00001 -0.00064 -0.00042 -0.00105 -3.12845 D44 -1.01165 0.00000 -0.00046 -0.00073 -0.00119 -1.01284 D45 1.07310 0.00001 -0.00042 -0.00058 -0.00100 1.07210 D46 -1.05078 -0.00001 -0.00016 -0.00094 -0.00110 -1.05187 D47 1.06498 -0.00001 0.00002 -0.00125 -0.00123 1.06374 D48 -3.13347 0.00000 0.00006 -0.00111 -0.00104 -3.13451 D49 -0.01145 0.00001 0.00292 0.00084 0.00376 -0.00770 D50 2.07868 0.00001 0.00263 0.00137 0.00400 2.08268 D51 -2.10311 0.00002 0.00274 0.00173 0.00448 -2.09864 D52 -2.11827 0.00002 0.00273 0.00129 0.00402 -2.11425 D53 -0.02813 0.00001 0.00244 0.00182 0.00426 -0.02388 D54 2.07326 0.00002 0.00255 0.00218 0.00474 2.07799 D55 2.06252 0.00002 0.00271 0.00159 0.00430 2.06683 D56 -2.13052 0.00001 0.00242 0.00212 0.00454 -2.12599 D57 -0.02913 0.00003 0.00253 0.00248 0.00502 -0.02411 D58 1.26238 -0.00003 -0.00234 -0.00063 -0.00296 1.25942 D59 -0.61123 0.00000 -0.00235 -0.00075 -0.00310 -0.61433 D60 -2.80512 0.00001 -0.00171 -0.00046 -0.00216 -2.80728 D61 -0.84229 -0.00003 -0.00219 -0.00108 -0.00326 -0.84555 D62 -2.71590 0.00000 -0.00220 -0.00120 -0.00340 -2.71930 D63 1.37340 0.00001 -0.00155 -0.00091 -0.00246 1.37094 D64 -2.93219 -0.00004 -0.00238 -0.00119 -0.00357 -2.93576 D65 1.47738 -0.00001 -0.00239 -0.00131 -0.00370 1.47367 D66 -0.71651 0.00000 -0.00175 -0.00102 -0.00277 -0.71928 D67 -1.21909 0.00003 -0.00103 -0.00098 -0.00202 -1.22110 D68 0.90204 0.00001 -0.00131 -0.00101 -0.00232 0.89972 D69 3.01804 0.00003 -0.00126 -0.00135 -0.00261 3.01543 D70 0.65934 0.00002 -0.00138 -0.00092 -0.00231 0.65704 D71 2.78047 0.00000 -0.00166 -0.00095 -0.00261 2.77786 D72 -1.38671 0.00001 -0.00161 -0.00129 -0.00290 -1.38962 D73 2.84549 -0.00001 -0.00152 -0.00114 -0.00267 2.84282 D74 -1.31657 -0.00002 -0.00180 -0.00117 -0.00297 -1.31954 D75 0.79943 -0.00001 -0.00175 -0.00151 -0.00326 0.79617 D76 0.96551 0.00000 0.00068 0.00060 0.00128 0.96679 D77 3.04646 0.00001 0.00097 0.00100 0.00197 3.04843 D78 -1.09024 0.00003 0.00059 0.00105 0.00165 -1.08859 D79 -0.96337 -0.00003 0.00065 0.00021 0.00086 -0.96251 D80 1.11758 -0.00002 0.00093 0.00062 0.00155 1.11913 D81 -3.01911 0.00000 0.00056 0.00067 0.00123 -3.01788 D82 -3.13495 -0.00001 0.00033 0.00036 0.00069 -3.13426 D83 -1.05400 0.00000 0.00061 0.00077 0.00138 -1.05262 D84 1.09249 0.00002 0.00024 0.00082 0.00106 1.09355 D85 2.97814 0.00001 0.00366 0.00490 0.00856 2.98670 D86 -1.24876 0.00002 0.00349 0.00523 0.00872 -1.24004 D87 0.84712 0.00002 0.00353 0.00536 0.00889 0.85601 D88 1.12187 -0.00001 0.00374 0.00486 0.00860 1.13047 D89 -3.10503 0.00000 0.00357 0.00518 0.00875 -3.09628 D90 -1.00915 0.00001 0.00360 0.00532 0.00893 -1.00023 D91 -1.08856 0.00002 0.00407 0.00492 0.00899 -1.07957 D92 0.96772 0.00003 0.00390 0.00524 0.00914 0.97687 D93 3.06361 0.00003 0.00394 0.00538 0.00932 3.07292 D94 -3.06398 0.00002 0.00649 0.00185 0.00834 -3.05564 D95 -0.95555 0.00003 0.00684 0.00204 0.00888 -0.94667 D96 1.16245 0.00000 0.00661 0.00139 0.00800 1.17045 D97 -1.22477 0.00001 0.00636 0.00156 0.00792 -1.21685 D98 0.88366 0.00002 0.00671 0.00176 0.00847 0.89212 D99 3.00166 0.00000 0.00648 0.00111 0.00759 3.00924 D100 0.99113 -0.00002 0.00596 0.00134 0.00730 0.99843 D101 3.09956 -0.00001 0.00631 0.00154 0.00785 3.10741 D102 -1.06563 -0.00004 0.00608 0.00089 0.00697 -1.05866 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.016214 0.001800 NO RMS Displacement 0.003728 0.001200 NO Predicted change in Energy=-2.172455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004612 -0.001615 0.022812 2 6 0 -0.003644 0.011713 1.566469 3 6 0 1.491180 -0.012416 1.949614 4 6 0 1.947446 -1.452425 1.591960 5 6 0 0.654834 -2.091380 1.054605 6 6 0 0.392029 -1.461803 -0.322754 7 1 0 1.267061 -1.518076 -0.970399 8 1 0 -0.437420 -1.946435 -0.836872 9 6 0 -0.439670 -1.440350 1.932741 10 6 0 -1.867829 -1.803873 1.526614 11 1 0 -2.031184 -2.873451 1.676679 12 1 0 -2.580229 -1.272376 2.160486 13 1 0 -2.104422 -1.553713 0.498275 14 6 0 -0.306798 -1.763956 3.421329 15 1 0 -0.543790 -2.815918 3.592177 16 1 0 0.684517 -1.578872 3.827404 17 1 0 -1.019588 -1.173189 3.999438 18 1 0 0.660953 -3.180910 1.050840 19 1 0 2.737622 -1.465888 0.841891 20 1 0 2.325724 -1.980193 2.465698 21 1 0 2.049836 0.753918 1.411564 22 1 0 1.611696 0.194010 3.012361 23 6 0 -0.788134 1.153621 2.171879 24 1 0 -1.835522 1.109708 1.876772 25 1 0 -0.725494 1.130456 3.261357 26 1 0 -0.390629 2.112786 1.833925 27 8 0 -1.277930 0.377396 -0.481979 28 1 0 -1.228808 0.401916 -1.440291 29 1 0 0.738456 0.713683 -0.343559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543714 0.000000 3 C 2.439278 1.543335 0.000000 4 C 2.894410 2.439489 1.552328 0.000000 5 C 2.422104 2.262432 2.413009 1.538786 0.000000 6 C 1.552060 2.428368 2.910759 2.466889 1.537060 7 H 2.214334 3.223452 3.292980 2.651965 2.191836 8 H 2.169955 3.130263 3.901850 3.439601 2.188998 9 C 2.430445 1.559731 2.401555 2.411349 1.546901 10 C 2.996854 2.602523 3.830299 3.831985 2.582495 11 H 3.884549 3.528064 4.546104 4.225635 2.865886 12 H 3.580264 2.939478 4.267123 4.566780 3.515590 13 H 2.654105 2.829286 4.172569 4.198100 2.865673 14 C 3.840193 2.585616 2.909736 2.919805 2.575524 15 H 4.577268 3.520050 3.833894 3.473649 2.898435 16 H 4.175831 2.848747 2.574992 2.570640 2.819922 17 H 4.268058 2.890584 3.442837 3.831085 3.509815 18 H 3.407013 3.301576 3.396532 2.221607 1.089553 19 H 3.214784 3.197321 2.212069 1.089570 2.185062 20 H 3.913174 3.194098 2.198853 1.088601 2.189845 21 H 2.592338 2.188982 1.090349 2.216072 3.188914 22 H 3.404134 2.175583 1.089297 2.200231 3.157753 23 C 2.562609 1.511919 2.569887 3.822458 3.722968 24 H 2.832744 2.158161 3.511611 4.577826 4.138212 25 H 3.505628 2.155296 2.817884 4.074650 4.141894 26 H 2.810663 2.153090 2.840963 4.270348 4.401743 27 O 1.421197 2.440014 3.705748 4.248826 3.491636 28 H 1.949914 3.270151 4.365943 4.766731 3.998643 29 H 1.094544 2.166029 2.520408 3.146413 3.135321 6 7 8 9 10 6 C 0.000000 7 H 1.090089 0.000000 8 H 1.089573 1.762549 0.000000 9 C 2.404047 3.368560 2.815472 0.000000 10 C 2.940090 4.017996 2.766308 1.528635 0.000000 11 H 3.444190 4.441001 3.117271 2.156910 1.092338 12 H 3.877716 4.966332 3.745683 2.159184 1.091695 13 H 2.629601 3.677659 2.171576 2.200441 1.084453 14 C 3.820709 4.671699 4.264110 1.529141 2.455271 15 H 4.246889 5.077467 4.514840 2.157952 2.654027 16 H 4.162099 4.833422 4.811373 2.207427 3.443650 17 H 4.556018 5.481514 4.932212 2.163080 2.689262 18 H 2.216846 2.686595 2.508746 2.240239 2.918447 19 H 2.618821 2.334453 3.623543 3.359433 4.668325 20 H 3.432692 3.625063 4.306167 2.867557 4.301029 21 H 3.265824 3.383554 4.305091 3.359178 4.680131 22 H 3.918201 4.348838 4.857672 2.836339 4.278560 23 C 3.802160 4.608221 4.334274 2.628175 3.213857 24 H 4.051243 4.963633 4.319555 2.907633 2.934724 25 H 4.562293 5.375198 5.132808 2.907913 3.595073 26 H 4.247529 4.878045 4.859282 3.554848 4.197234 27 O 2.489331 3.210662 2.496517 3.136519 3.023303 28 H 2.710987 3.183792 2.550522 3.923523 3.751851 29 H 2.202994 2.377624 2.949961 3.348041 4.077788 11 12 13 14 15 11 H 0.000000 12 H 1.760387 0.000000 13 H 1.770794 1.751711 0.000000 14 C 2.692265 2.645725 3.438008 0.000000 15 H 2.425857 2.929052 3.687949 1.091778 0.000000 16 H 3.698187 3.678467 4.343031 1.087133 1.759077 17 H 3.051136 2.413956 3.685079 1.091460 1.758068 18 H 2.780972 3.921617 3.255825 2.926350 2.836022 19 H 5.041787 5.482306 4.855016 4.001355 4.489356 20 H 4.516980 4.966139 4.866090 2.808944 3.193979 21 H 5.466517 5.109232 4.839123 3.991562 4.921960 22 H 4.946104 4.521970 4.815049 2.771553 3.747262 23 C 4.243549 3.016156 3.444302 3.210151 4.223055 24 H 3.992979 2.511853 3.011041 3.602860 4.474564 25 H 4.499700 3.228863 4.091556 2.928910 3.964382 26 H 5.251543 4.044788 4.261955 4.189989 5.235172 27 O 3.974318 3.376441 2.318009 4.556786 5.228285 28 H 4.592096 4.194663 2.889502 5.401524 6.012441 29 H 4.961834 4.607422 3.732522 4.626622 5.439876 16 17 18 19 20 16 H 0.000000 17 H 1.760156 0.000000 18 H 3.205681 3.943272 0.000000 19 H 3.625092 4.916543 2.701391 0.000000 20 H 2.169991 3.767589 2.492992 1.752403 0.000000 21 H 3.625229 4.453335 4.188315 2.392721 2.943242 22 H 2.160339 3.125253 4.017657 2.955319 2.352836 23 C 3.517952 2.967758 4.705820 4.589298 4.427554 24 H 4.169416 3.222278 5.032291 5.349610 5.216349 25 H 3.106284 2.436808 5.039494 4.958628 4.429350 26 H 4.331078 3.985306 5.453647 4.855614 4.952796 27 O 5.123375 4.749121 4.332475 4.612482 5.218558 28 H 5.944153 5.667044 4.755373 4.942633 5.793608 29 H 4.759795 5.051002 4.137415 3.186297 4.203369 21 22 23 24 25 21 H 0.000000 22 H 1.751575 0.000000 23 C 2.965116 2.717803 0.000000 24 H 3.929251 3.743178 1.089054 0.000000 25 H 3.356482 2.530096 1.091524 1.774731 0.000000 26 H 2.825027 3.013257 1.091888 1.759465 1.764842 27 O 3.847246 4.538060 2.808093 2.531975 3.858089 28 H 4.359643 5.285622 3.715781 3.445574 4.784307 29 H 2.191300 3.506396 2.975139 3.422290 3.913090 26 27 28 29 26 H 0.000000 27 O 3.026928 0.000000 28 H 3.788154 0.959884 0.000000 29 H 2.823785 2.048917 2.273795 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 -1.340016 0.649231 0.198724 2 6 0 -0.187114 -0.211879 0.757617 3 6 0 0.738137 0.799252 1.467128 4 6 0 1.396123 1.587475 0.302877 5 6 0 0.778429 0.927020 -0.942158 6 6 0 -0.687578 1.385051 -1.002020 7 1 0 -0.779254 2.468984 -0.931462 8 1 0 -1.172964 1.066770 -1.924119 9 6 0 0.647529 -0.553914 -0.514839 10 6 0 -0.069031 -1.439558 -1.534104 11 1 0 0.521847 -1.495901 -2.451106 12 1 0 -0.162496 -2.454374 -1.142683 13 1 0 -1.068096 -1.097542 -1.780952 14 6 0 1.986394 -1.225996 -0.208219 15 1 0 2.553082 -1.356708 -1.132209 16 1 0 2.611389 -0.670321 0.486379 17 1 0 1.820604 -2.218971 0.213444 18 1 0 1.334851 1.097789 -1.863223 19 1 0 1.170163 2.652723 0.339633 20 1 0 2.480179 1.489009 0.316268 21 1 0 0.176144 1.440150 2.147036 22 1 0 1.481205 0.274670 2.066488 23 6 0 -0.643991 -1.361419 1.626939 24 1 0 -1.281228 -2.045915 1.068878 25 1 0 0.212257 -1.913673 2.018450 26 1 0 -1.221632 -0.992577 2.476942 27 8 0 -2.445310 -0.166527 -0.165509 28 1 0 -3.157000 0.403742 -0.464954 29 1 0 -1.669873 1.352785 0.969589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4162547 1.1781064 1.0997944 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 721.0790164918 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= 7.73D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567382/Gau-28575.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000476 -0.000600 0.000688 Ang= 0.12 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) = -467.082860765 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 0.000010976 0.000020607 0.000030985 2 6 -0.000079403 0.000058329 -0.000038567 3 6 -0.000010673 -0.000079455 0.000056691 4 6 -0.000055697 -0.000007438 -0.000155821 5 6 0.000042601 0.000055178 0.000049770 6 6 -0.000079991 -0.000031473 0.000045136 7 1 0.000035666 -0.000008634 -0.000013324 8 1 -0.000051565 -0.000012781 -0.000009648 9 6 0.000061583 0.000002113 -0.000077646 10 6 0.000014340 -0.000025766 0.000001950 11 1 0.000023522 -0.000020969 0.000014044 12 1 -0.000024552 0.000040907 0.000040711 13 1 -0.000017583 0.000020891 -0.000033310 14 6 0.000016584 -0.000010224 0.000003634 15 1 -0.000003062 -0.000036700 0.000001856 16 1 0.000053064 0.000016435 -0.000010325 17 1 -0.000014403 0.000031122 0.000008793 18 1 -0.000020505 -0.000094885 -0.000039693 19 1 0.000012145 -0.000010436 -0.000013274 20 1 -0.000030514 -0.000065911 0.000046619 21 1 -0.000003915 0.000035468 -0.000057863 22 1 0.000043324 0.000018592 0.000028470 23 6 0.000046445 -0.000027357 0.000025937 24 1 -0.000043345 -0.000007643 -0.000012492 25 1 0.000013488 0.000011414 0.000028537 26 1 0.000041896 0.000065074 0.000020330 27 8 0.000018499 0.000029994 0.000042860 28 1 -0.000004308 -0.000022394 0.000034740 29 1 0.000005381 0.000055943 -0.000019099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155821 RMS 0.000040531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092957 RMS 0.000023379 Search for a local minimum. Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.64D-06 DEPred=-2.17D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 7.8353D-01 1.3243D-01 Trust test= 1.22D+00 RLast= 4.41D-02 DXMaxT set to 4.66D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00107 0.00173 0.00282 0.00396 0.00528 Eigenvalues --- 0.00973 0.02212 0.02622 0.02978 0.03428 Eigenvalues --- 0.03589 0.03945 0.04404 0.04581 0.04952 Eigenvalues --- 0.05051 0.05111 0.05143 0.05271 0.05409 Eigenvalues --- 0.05440 0.05518 0.05638 0.05640 0.05660 Eigenvalues --- 0.05986 0.06245 0.06283 0.06725 0.06850 Eigenvalues --- 0.06889 0.07287 0.08085 0.08472 0.09128 Eigenvalues --- 0.10437 0.10799 0.11297 0.12398 0.14803 Eigenvalues --- 0.15711 0.15912 0.16000 0.16003 0.16011 Eigenvalues --- 0.16022 0.16131 0.16182 0.16295 0.16859 Eigenvalues --- 0.17977 0.24006 0.24622 0.25737 0.25876 Eigenvalues --- 0.26146 0.27940 0.28163 0.28793 0.29163 Eigenvalues --- 0.29633 0.30716 0.31846 0.32033 0.32063 Eigenvalues --- 0.32095 0.32108 0.32174 0.32202 0.32205 Eigenvalues --- 0.32233 0.32248 0.32266 0.32296 0.32357 Eigenvalues --- 0.32672 0.33292 0.33732 0.39695 0.44778 Eigenvalues --- 0.59438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.29674265D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20299 -0.18401 0.00965 -0.01532 -0.01331 Iteration 1 RMS(Cart)= 0.00152211 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91720 -0.00006 -0.00007 -0.00021 -0.00028 2.91691 R2 2.93297 0.00006 -0.00005 0.00012 0.00008 2.93304 R3 2.68567 -0.00005 -0.00002 -0.00016 -0.00019 2.68549 R4 2.06839 0.00005 -0.00005 0.00013 0.00008 2.06847 R5 2.91648 0.00001 0.00009 0.00013 0.00022 2.91670 R6 2.94747 0.00002 -0.00010 0.00005 -0.00004 2.94742 R7 2.85711 0.00003 0.00001 0.00012 0.00013 2.85725 R8 2.93348 0.00005 -0.00011 0.00011 0.00000 2.93347 R9 2.06046 0.00005 -0.00005 0.00012 0.00008 2.06054 R10 2.05847 0.00004 -0.00005 0.00010 0.00005 2.05852 R11 2.90788 -0.00007 0.00008 -0.00021 -0.00013 2.90775 R12 2.05899 0.00001 -0.00003 0.00002 -0.00001 2.05898 R13 2.05716 0.00007 -0.00005 0.00013 0.00008 2.05723 R14 2.90462 -0.00004 0.00009 -0.00002 0.00007 2.90469 R15 2.92322 -0.00004 0.00008 -0.00002 0.00006 2.92328 R16 2.05896 0.00009 -0.00010 0.00020 0.00010 2.05906 R17 2.05997 0.00005 -0.00004 0.00011 0.00006 2.06003 R18 2.05900 0.00004 -0.00001 0.00011 0.00011 2.05910 R19 2.88870 0.00000 -0.00003 0.00000 -0.00003 2.88867 R20 2.88966 0.00000 -0.00002 0.00011 0.00009 2.88975 R21 2.06422 0.00002 -0.00002 0.00005 0.00003 2.06425 R22 2.06300 0.00005 -0.00005 0.00011 0.00006 2.06306 R23 2.04932 0.00005 -0.00006 0.00007 0.00001 2.04933 R24 2.06316 0.00003 -0.00002 0.00007 0.00005 2.06321 R25 2.05438 0.00004 -0.00003 0.00008 0.00005 2.05443 R26 2.06256 0.00004 -0.00004 0.00010 0.00006 2.06262 R27 2.05801 0.00006 -0.00006 0.00013 0.00007 2.05809 R28 2.06268 0.00002 0.00000 0.00005 0.00004 2.06272 R29 2.06337 0.00006 -0.00006 0.00013 0.00007 2.06344 R30 1.81392 -0.00002 0.00004 -0.00001 0.00003 1.81395 A1 1.80349 0.00000 -0.00008 -0.00003 -0.00010 1.80339 A2 1.93203 -0.00002 -0.00007 -0.00038 -0.00046 1.93158 A3 1.90566 0.00001 0.00011 0.00029 0.00039 1.90606 A4 1.98317 -0.00001 0.00008 -0.00004 0.00004 1.98321 A5 1.94637 0.00002 -0.00004 0.00022 0.00018 1.94655 A6 1.89133 0.00000 0.00000 -0.00005 -0.00004 1.89128 A7 1.82216 0.00000 0.00000 -0.00020 -0.00020 1.82195 A8 1.79939 -0.00001 0.00002 0.00001 0.00003 1.79942 A9 1.98953 0.00000 0.00009 0.00009 0.00018 1.98971 A10 1.77002 -0.00003 0.00014 -0.00007 0.00007 1.77009 A11 1.99870 0.00001 -0.00021 -0.00001 -0.00023 1.99847 A12 2.05336 0.00002 -0.00001 0.00014 0.00013 2.05349 A13 1.81521 -0.00001 0.00004 0.00006 0.00009 1.81530 A14 1.94203 -0.00002 0.00000 -0.00044 -0.00044 1.94159 A15 1.92453 0.00002 0.00000 0.00026 0.00026 1.92479 A16 1.96892 0.00001 -0.00003 -0.00007 -0.00010 1.96882 A17 1.94771 0.00001 0.00002 0.00023 0.00026 1.94797 A18 1.86666 0.00000 -0.00003 -0.00003 -0.00006 1.86659 A19 1.79132 0.00002 -0.00005 0.00003 -0.00002 1.79130 A20 1.96409 0.00000 0.00004 0.00015 0.00019 1.96428 A21 1.94652 0.00000 -0.00003 -0.00006 -0.00008 1.94644 A22 1.94300 0.00000 0.00000 0.00027 0.00027 1.94328 A23 1.95074 -0.00003 -0.00001 -0.00050 -0.00051 1.95024 A24 1.86977 0.00001 0.00004 0.00010 0.00013 1.86990 A25 1.86134 0.00001 0.00008 0.00003 0.00011 1.86145 A26 1.79401 0.00000 -0.00008 -0.00005 -0.00013 1.79388 A27 1.99513 0.00000 -0.00001 0.00014 0.00014 1.99527 A28 1.78783 -0.00002 0.00002 -0.00014 -0.00012 1.78771 A29 1.99046 0.00000 0.00008 -0.00011 -0.00003 1.99043 A30 2.01173 0.00001 -0.00010 0.00011 0.00001 2.01174 A31 1.80239 0.00001 0.00006 0.00012 0.00018 1.80257 A32 1.96707 0.00000 -0.00010 -0.00008 -0.00018 1.96689 A33 1.90601 0.00001 0.00007 0.00018 0.00025 1.90627 A34 1.95411 -0.00002 0.00001 -0.00021 -0.00020 1.95392 A35 1.95067 0.00000 0.00006 -0.00003 0.00004 1.95070 A36 1.88365 0.00001 -0.00010 0.00003 -0.00007 1.88358 A37 1.63154 0.00004 -0.00006 0.00015 0.00009 1.63163 A38 2.00444 0.00001 0.00014 0.00036 0.00050 2.00494 A39 1.98376 -0.00004 0.00001 -0.00032 -0.00031 1.98345 A40 1.99340 -0.00004 -0.00006 -0.00024 -0.00030 1.99310 A41 1.98458 0.00000 -0.00003 0.00020 0.00016 1.98474 A42 1.86449 0.00003 0.00001 -0.00012 -0.00012 1.86437 A43 1.91354 -0.00005 0.00004 -0.00025 -0.00021 1.91333 A44 1.91732 0.00000 0.00009 0.00006 0.00015 1.91747 A45 1.98330 0.00001 0.00001 0.00010 0.00011 1.98341 A46 1.87481 0.00002 -0.00004 0.00012 0.00009 1.87490 A47 1.90024 0.00002 -0.00006 0.00000 -0.00006 1.90018 A48 1.87121 0.00000 -0.00005 -0.00002 -0.00007 1.87113 A49 1.91493 0.00001 0.00004 0.00010 0.00014 1.91507 A50 1.98978 -0.00003 0.00008 -0.00004 0.00003 1.98981 A51 1.92232 -0.00002 -0.00001 -0.00012 -0.00014 1.92218 A52 1.87919 0.00002 0.00000 0.00010 0.00010 1.87928 A53 1.87222 0.00001 0.00003 0.00005 0.00008 1.87230 A54 1.88127 0.00002 -0.00013 -0.00007 -0.00021 1.88106 A55 1.93913 -0.00003 0.00010 -0.00010 0.00001 1.93913 A56 1.93250 0.00002 -0.00010 0.00007 -0.00003 1.93247 A57 1.92904 0.00003 -0.00011 0.00009 -0.00002 1.92902 A58 1.90160 0.00000 -0.00002 -0.00001 -0.00003 1.90157 A59 1.87725 0.00001 -0.00002 0.00005 0.00003 1.87728 A60 1.88250 -0.00003 0.00015 -0.00010 0.00005 1.88255 A61 1.89185 -0.00003 0.00000 -0.00026 -0.00026 1.89159 D1 1.28653 0.00000 -0.00029 -0.00004 -0.00033 1.28621 D2 -0.55717 0.00004 -0.00045 0.00010 -0.00034 -0.55752 D3 -2.80316 0.00002 -0.00051 -0.00014 -0.00065 -2.80381 D4 -2.86744 -0.00002 -0.00028 -0.00030 -0.00058 -2.86802 D5 1.57203 0.00002 -0.00043 -0.00016 -0.00059 1.57144 D6 -0.67396 0.00000 -0.00049 -0.00041 -0.00090 -0.67485 D7 -0.78675 -0.00003 -0.00025 -0.00041 -0.00066 -0.78741 D8 -2.63045 0.00001 -0.00041 -0.00027 -0.00068 -2.63114 D9 1.40674 -0.00001 -0.00047 -0.00052 -0.00099 1.40575 D10 -0.05630 -0.00002 0.00045 -0.00003 0.00042 -0.05588 D11 -2.16835 0.00000 0.00045 0.00019 0.00064 -2.16771 D12 2.02153 -0.00002 0.00059 0.00008 0.00067 2.02220 D13 -2.15084 0.00001 0.00055 0.00047 0.00102 -2.14982 D14 2.02029 0.00003 0.00054 0.00069 0.00124 2.02153 D15 -0.07302 0.00001 0.00068 0.00059 0.00127 -0.07175 D16 1.98855 0.00000 0.00051 0.00039 0.00091 1.98946 D17 -0.12350 0.00002 0.00051 0.00061 0.00112 -0.12237 D18 -2.21681 0.00000 0.00065 0.00051 0.00116 -2.21565 D19 3.09136 0.00002 0.00261 0.00565 0.00826 3.09962 D20 -1.17172 0.00000 0.00252 0.00534 0.00785 -1.16387 D21 1.00203 0.00002 0.00252 0.00556 0.00808 1.01012 D22 -1.24768 0.00001 -0.00054 -0.00031 -0.00085 -1.24853 D23 0.87684 0.00001 -0.00055 -0.00060 -0.00114 0.87570 D24 2.94519 0.00000 -0.00059 -0.00074 -0.00133 2.94386 D25 0.61789 -0.00001 -0.00047 -0.00038 -0.00085 0.61704 D26 2.74242 -0.00001 -0.00048 -0.00067 -0.00115 2.74127 D27 -1.47242 -0.00002 -0.00052 -0.00082 -0.00133 -1.47376 D28 2.84780 0.00001 -0.00051 -0.00026 -0.00077 2.84703 D29 -1.31086 0.00000 -0.00052 -0.00055 -0.00107 -1.31193 D30 0.75749 0.00000 -0.00056 -0.00070 -0.00126 0.75623 D31 0.92564 -0.00001 0.00023 -0.00003 0.00020 0.92584 D32 -1.14691 0.00001 0.00029 0.00005 0.00033 -1.14658 D33 2.98169 0.00000 0.00016 0.00018 0.00034 2.98203 D34 -0.95771 0.00000 0.00018 0.00021 0.00039 -0.95733 D35 -3.03027 0.00002 0.00024 0.00028 0.00052 -3.02975 D36 1.09834 0.00001 0.00011 0.00042 0.00053 1.09887 D37 3.13142 0.00000 0.00035 0.00019 0.00054 3.13197 D38 1.05887 0.00002 0.00041 0.00026 0.00068 1.05955 D39 -1.09571 0.00000 0.00029 0.00040 0.00068 -1.09502 D40 1.05779 -0.00001 0.00005 -0.00111 -0.00106 1.05673 D41 -3.10978 -0.00001 0.00003 -0.00115 -0.00112 -3.11090 D42 -1.02484 -0.00001 0.00008 -0.00117 -0.00109 -1.02594 D43 -3.12845 0.00000 -0.00005 -0.00133 -0.00137 -3.12983 D44 -1.01284 0.00000 -0.00007 -0.00136 -0.00143 -1.01427 D45 1.07210 0.00000 -0.00002 -0.00138 -0.00141 1.07069 D46 -1.05187 -0.00001 -0.00005 -0.00132 -0.00137 -1.05324 D47 1.06374 -0.00001 -0.00007 -0.00136 -0.00143 1.06232 D48 -3.13451 -0.00001 -0.00002 -0.00138 -0.00140 -3.13591 D49 -0.00770 -0.00002 0.00063 0.00034 0.00097 -0.00673 D50 2.08268 0.00000 0.00062 0.00075 0.00137 2.08405 D51 -2.09864 0.00001 0.00068 0.00094 0.00162 -2.09702 D52 -2.11425 0.00001 0.00062 0.00088 0.00150 -2.11275 D53 -0.02388 0.00002 0.00061 0.00129 0.00190 -0.02198 D54 2.07799 0.00004 0.00067 0.00148 0.00215 2.08014 D55 2.06683 0.00000 0.00066 0.00080 0.00146 2.06829 D56 -2.12599 0.00001 0.00065 0.00121 0.00187 -2.12412 D57 -0.02411 0.00003 0.00071 0.00140 0.00211 -0.02200 D58 1.25942 0.00000 -0.00050 -0.00038 -0.00088 1.25854 D59 -0.61433 0.00002 -0.00052 -0.00022 -0.00074 -0.61507 D60 -2.80728 0.00001 -0.00033 -0.00040 -0.00073 -2.80802 D61 -0.84555 -0.00001 -0.00052 -0.00070 -0.00123 -0.84677 D62 -2.71930 0.00001 -0.00054 -0.00054 -0.00108 -2.72038 D63 1.37094 -0.00001 -0.00036 -0.00072 -0.00108 1.36986 D64 -2.93576 -0.00001 -0.00057 -0.00067 -0.00124 -2.93700 D65 1.47367 0.00001 -0.00059 -0.00051 -0.00110 1.47258 D66 -0.71928 0.00000 -0.00040 -0.00069 -0.00109 -0.72037 D67 -1.22110 0.00002 -0.00031 0.00004 -0.00027 -1.22137 D68 0.89972 0.00001 -0.00038 -0.00010 -0.00048 0.89924 D69 3.01543 0.00001 -0.00046 -0.00023 -0.00069 3.01474 D70 0.65704 0.00001 -0.00036 -0.00006 -0.00042 0.65661 D71 2.77786 0.00000 -0.00044 -0.00020 -0.00063 2.77723 D72 -1.38962 0.00000 -0.00051 -0.00033 -0.00084 -1.39046 D73 2.84282 0.00001 -0.00042 -0.00010 -0.00051 2.84231 D74 -1.31954 0.00000 -0.00049 -0.00023 -0.00072 -1.32026 D75 0.79617 0.00000 -0.00057 -0.00036 -0.00093 0.79524 D76 0.96679 0.00000 0.00020 0.00008 0.00029 0.96708 D77 3.04843 0.00002 0.00031 0.00051 0.00081 3.04924 D78 -1.08859 0.00002 0.00024 0.00031 0.00055 -1.08804 D79 -0.96251 0.00000 0.00014 0.00011 0.00025 -0.96226 D80 1.11913 0.00002 0.00024 0.00053 0.00077 1.11991 D81 -3.01788 0.00002 0.00017 0.00034 0.00051 -3.01738 D82 -3.13426 0.00000 0.00007 0.00029 0.00037 -3.13389 D83 -1.05262 0.00002 0.00018 0.00071 0.00089 -1.05173 D84 1.09355 0.00003 0.00011 0.00052 0.00062 1.09417 D85 2.98670 0.00001 0.00157 0.00003 0.00161 2.98831 D86 -1.24004 0.00002 0.00160 0.00007 0.00167 -1.23837 D87 0.85601 0.00002 0.00161 0.00015 0.00176 0.85777 D88 1.13047 -0.00001 0.00160 -0.00023 0.00137 1.13184 D89 -3.09628 -0.00001 0.00164 -0.00019 0.00144 -3.09484 D90 -1.00023 -0.00001 0.00164 -0.00011 0.00153 -0.99870 D91 -1.07957 -0.00001 0.00169 -0.00022 0.00146 -1.07811 D92 0.97687 -0.00001 0.00172 -0.00019 0.00153 0.97840 D93 3.07292 0.00000 0.00173 -0.00011 0.00162 3.07454 D94 -3.05564 0.00000 0.00140 0.00172 0.00312 -3.05252 D95 -0.94667 0.00000 0.00148 0.00189 0.00337 -0.94330 D96 1.17045 -0.00001 0.00135 0.00167 0.00302 1.17347 D97 -1.21685 0.00002 0.00131 0.00184 0.00314 -1.21370 D98 0.89212 0.00002 0.00139 0.00200 0.00339 0.89552 D99 3.00924 0.00001 0.00126 0.00179 0.00305 3.01229 D100 0.99843 -0.00001 0.00121 0.00157 0.00278 1.00121 D101 3.10741 0.00000 0.00129 0.00174 0.00303 3.11044 D102 -1.05866 -0.00002 0.00116 0.00152 0.00268 -1.05598 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.011788 0.001800 NO RMS Displacement 0.001523 0.001200 NO Predicted change in Energy=-5.755197D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004597 -0.000790 0.023026 2 6 0 -0.003499 0.011975 1.566538 3 6 0 1.491544 -0.012595 1.949275 4 6 0 1.947242 -1.452922 1.592180 5 6 0 0.654655 -2.091208 1.054165 6 6 0 0.392221 -1.460874 -0.322960 7 1 0 1.267641 -1.516687 -0.970178 8 1 0 -0.436838 -1.945522 -0.837810 9 6 0 -0.439799 -1.440095 1.932359 10 6 0 -1.867810 -1.804021 1.526132 11 1 0 -2.031146 -2.873403 1.677730 12 1 0 -2.580568 -1.271535 2.158825 13 1 0 -2.103989 -1.555481 0.497298 14 6 0 -0.307135 -1.763642 3.421027 15 1 0 -0.541139 -2.816341 3.591617 16 1 0 0.683258 -1.575502 3.828017 17 1 0 -1.022119 -1.174950 3.998605 18 1 0 0.660295 -3.180791 1.049872 19 1 0 2.738163 -1.467153 0.842915 20 1 0 2.324072 -1.980903 2.466465 21 1 0 2.050026 0.753238 1.410249 22 1 0 1.612782 0.194725 3.011793 23 6 0 -0.787318 1.154041 2.172697 24 1 0 -1.834602 1.111438 1.876886 25 1 0 -0.725403 1.129599 3.262212 26 1 0 -0.388646 2.113206 1.836008 27 8 0 -1.278234 0.377969 -0.480872 28 1 0 -1.231435 0.395678 -1.439468 29 1 0 0.738031 0.714912 -0.343569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543564 0.000000 3 C 2.439060 1.543452 0.000000 4 C 2.894928 2.439667 1.552327 0.000000 5 C 2.422335 2.262536 2.412931 1.538717 0.000000 6 C 1.552100 2.428184 2.910167 2.466965 1.537096 7 H 2.214269 3.222969 3.291752 2.651717 2.191755 8 H 2.170219 3.130569 3.901629 3.439672 2.189098 9 C 2.430340 1.559709 2.401693 2.411193 1.546933 10 C 2.997086 2.602908 3.830603 3.831743 2.582259 11 H 3.885467 3.528333 4.546131 4.225241 2.866041 12 H 3.579393 2.939301 4.267427 4.566733 3.515509 13 H 2.655079 2.830593 4.173320 4.197829 2.864825 14 C 3.839998 2.585371 2.909891 2.919494 2.575728 15 H 4.577121 3.519854 3.832763 3.471124 2.897310 16 H 4.175023 2.847105 2.574039 2.571313 2.821529 17 H 4.268399 2.891597 3.445189 3.832135 3.510104 18 H 3.407184 3.301716 3.396671 2.221681 1.089607 19 H 3.216391 3.198149 2.212200 1.089567 2.185194 20 H 3.913303 3.193590 2.198824 1.088641 2.189455 21 H 2.591220 2.188803 1.090390 2.216034 3.188216 22 H 3.403949 2.175896 1.089323 2.200433 3.158449 23 C 2.562688 1.511991 2.569858 3.822444 3.723176 24 H 2.832449 2.158257 3.511686 4.578138 4.138866 25 H 3.505662 2.155351 2.818380 4.074488 4.141693 26 H 2.811294 2.153165 2.840242 4.270023 4.401914 27 O 1.421098 2.439423 3.705377 4.248929 3.491308 28 H 1.949668 3.269728 4.366335 4.765732 3.995015 29 H 1.094586 2.166216 2.520750 3.147828 3.136067 6 7 8 9 10 6 C 0.000000 7 H 1.090123 0.000000 8 H 1.089630 1.762575 0.000000 9 C 2.403987 3.368373 2.815902 0.000000 10 C 2.940175 4.018106 2.766934 1.528620 0.000000 11 H 3.445389 4.442307 3.119411 2.156756 1.092355 12 H 3.877187 4.965830 3.745619 2.159303 1.091726 13 H 2.629228 3.677347 2.171184 2.200510 1.084459 14 C 3.820760 4.671573 4.264692 1.529187 2.455192 15 H 4.246453 5.076491 4.515421 2.158114 2.655386 16 H 4.162746 4.834009 4.812637 2.207512 3.443667 17 H 4.556098 5.481660 4.932266 2.163047 2.687759 18 H 2.216900 2.686766 2.508572 2.240315 2.917813 19 H 2.619684 2.334993 3.624127 3.359622 4.668538 20 H 3.432692 3.625198 4.306055 2.866483 4.299696 21 H 3.264141 3.380993 4.303668 3.358948 4.680004 22 H 3.918080 4.347890 4.858090 2.837411 4.279801 23 C 3.802288 4.607961 4.335121 2.628322 3.214908 24 H 4.051524 4.963540 4.320685 2.908415 2.936670 25 H 4.562136 5.374772 5.133207 2.907474 3.595162 26 H 4.247933 4.877918 4.860545 3.554975 4.198644 27 O 2.489316 3.211015 2.496790 3.135604 3.022704 28 H 2.707329 3.181628 2.544522 3.919945 3.746789 29 H 2.203191 2.377637 2.950000 3.348311 4.078138 11 12 13 14 15 11 H 0.000000 12 H 1.760482 0.000000 13 H 1.770776 1.751692 0.000000 14 C 2.691258 2.646473 3.438053 0.000000 15 H 2.426178 2.932334 3.688778 1.091803 0.000000 16 H 3.698145 3.678472 4.343137 1.087160 1.759180 17 H 3.047842 2.413064 3.684345 1.091493 1.758166 18 H 2.780746 3.921508 3.253957 2.926878 2.834914 19 H 5.041901 5.482589 4.855274 4.001051 4.486590 20 H 4.515151 4.965213 4.864806 2.807426 3.189570 21 H 5.466263 5.109057 4.839370 3.991756 4.920812 22 H 4.946852 4.523456 4.816668 2.772861 3.747277 23 C 4.244103 3.016514 3.447041 3.209638 4.223490 24 H 3.994653 2.512870 3.014679 3.603278 4.476694 25 H 4.498841 3.228706 4.093275 2.927629 3.963950 26 H 5.252535 4.045393 4.265420 4.189138 5.235059 27 O 3.974652 3.374157 2.318818 4.555694 5.228009 28 H 4.587304 4.188970 2.884343 5.398278 6.008776 29 H 4.962862 4.606631 3.733473 4.626855 5.439826 16 17 18 19 20 16 H 0.000000 17 H 1.760072 0.000000 18 H 3.208672 3.943215 0.000000 19 H 3.625632 4.917671 2.701282 0.000000 20 H 2.170356 3.767494 2.492915 1.752520 0.000000 21 H 3.624456 4.455959 4.187817 2.392809 2.943845 22 H 2.159616 3.129299 4.018766 2.955056 2.353014 23 C 3.514695 2.968715 4.706070 4.589988 4.426616 24 H 4.167274 3.223257 5.033060 5.350552 5.215817 25 H 3.101940 2.437469 5.039253 4.959073 4.428062 26 H 4.327082 3.986236 5.453869 4.856144 4.951570 27 O 5.121525 4.747932 4.331956 4.613927 5.218015 28 H 5.941212 5.664214 4.750430 4.943391 5.791898 29 H 4.759320 5.052146 4.138142 3.188993 4.204668 21 22 23 24 25 21 H 0.000000 22 H 1.751588 0.000000 23 C 2.965213 2.717508 0.000000 24 H 3.928917 3.743371 1.089092 0.000000 25 H 3.357740 2.530574 1.091547 1.774762 0.000000 26 H 2.824518 3.011436 1.091923 1.759545 1.764921 27 O 3.846358 4.537648 2.807973 2.531115 3.857621 28 H 4.360816 5.286177 3.717537 3.445914 4.785446 29 H 2.190588 3.506313 2.975083 3.421417 3.913472 26 27 28 29 26 H 0.000000 27 O 3.028258 0.000000 28 H 3.793275 0.959901 0.000000 29 H 2.824037 2.048830 2.276335 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 -1.339916 0.649588 0.199538 2 6 0 -0.187120 -0.211856 0.757719 3 6 0 0.738634 0.799213 1.466919 4 6 0 1.397229 1.586632 0.302469 5 6 0 0.778332 0.926962 -0.942301 6 6 0 -0.687534 1.385704 -1.001106 7 1 0 -0.778483 2.469673 -0.929651 8 1 0 -1.173502 1.068533 -1.923348 9 6 0 0.646836 -0.553997 -0.515132 10 6 0 -0.069991 -1.438904 -1.534826 11 1 0 0.521857 -1.496208 -2.451163 12 1 0 -0.165412 -2.453534 -1.143307 13 1 0 -1.068293 -1.095550 -1.782925 14 6 0 1.985370 -1.226944 -0.208731 15 1 0 2.553370 -1.355041 -1.132311 16 1 0 2.609395 -0.673391 0.488469 17 1 0 1.818917 -2.221107 0.209946 18 1 0 1.334194 1.097565 -1.863796 19 1 0 1.173044 2.652247 0.339364 20 1 0 2.481155 1.486233 0.315204 21 1 0 0.176419 1.440710 2.146143 22 1 0 1.481186 0.274780 2.067094 23 6 0 -0.643677 -1.361249 1.627529 24 1 0 -1.282407 -2.045083 1.070289 25 1 0 0.212732 -1.914369 2.017523 26 1 0 -1.219659 -0.992061 2.478552 27 8 0 -2.444927 -0.166340 -0.164789 28 1 0 -3.154093 0.403578 -0.470871 29 1 0 -1.669970 1.352852 0.970642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4161088 1.1781870 1.1000001 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 721.0878966382 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= 7.73D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567382/Gau-28575.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 -0.000116 0.000184 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -467.082860790 A.U. after 8 cycles NFock= 8 Conv=0.23D-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 -0.000020894 -0.000001615 0.000053366 2 6 -0.000008370 0.000081130 0.000006601 3 6 -0.000011350 -0.000046844 0.000037173 4 6 -0.000057797 -0.000039406 -0.000106828 5 6 0.000005257 0.000084461 0.000055297 6 6 -0.000027477 -0.000030632 -0.000001443 7 1 0.000016018 -0.000010095 -0.000011301 8 1 -0.000033285 0.000003522 0.000008943 9 6 0.000061570 -0.000017463 -0.000041352 10 6 -0.000019374 -0.000015343 -0.000000225 11 1 0.000015486 -0.000010645 0.000016753 12 1 -0.000007449 0.000028169 0.000031539 13 1 -0.000010013 0.000020086 -0.000013780 14 6 0.000016087 -0.000002321 0.000012762 15 1 -0.000003551 -0.000023317 -0.000000551 16 1 0.000041166 0.000004181 -0.000024743 17 1 -0.000000708 0.000012007 -0.000003891 18 1 -0.000014365 -0.000056503 -0.000034119 19 1 0.000004910 -0.000004920 -0.000012045 20 1 -0.000015221 -0.000045055 0.000024572 21 1 -0.000002102 0.000015251 -0.000032906 22 1 0.000038570 -0.000000079 0.000008989 23 6 0.000031749 -0.000048128 -0.000000085 24 1 -0.000022007 -0.000012434 -0.000003822 25 1 0.000018258 0.000015956 0.000013321 26 1 0.000035123 0.000044177 0.000027954 27 8 -0.000012959 0.000007772 -0.000036929 28 1 -0.000024920 0.000020806 0.000031656 29 1 0.000007646 0.000027283 -0.000004905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106828 RMS 0.000030389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069969 RMS 0.000015480 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.47D-08 DEPred=-5.76D-07 R= 4.30D-02 Trust test= 4.30D-02 RLast= 1.97D-02 DXMaxT set to 2.33D-01 ITU= -1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00086 0.00225 0.00290 0.00381 0.00507 Eigenvalues --- 0.00973 0.02213 0.02628 0.02976 0.03419 Eigenvalues --- 0.03558 0.03958 0.04411 0.04599 0.04959 Eigenvalues --- 0.05049 0.05106 0.05123 0.05260 0.05415 Eigenvalues --- 0.05498 0.05520 0.05638 0.05651 0.05669 Eigenvalues --- 0.06022 0.06248 0.06304 0.06731 0.06859 Eigenvalues --- 0.06888 0.07195 0.08103 0.08477 0.09139 Eigenvalues --- 0.10220 0.10737 0.11312 0.12379 0.14903 Eigenvalues --- 0.15604 0.15912 0.16000 0.16003 0.16012 Eigenvalues --- 0.16027 0.16116 0.16210 0.16405 0.16946 Eigenvalues --- 0.17934 0.24045 0.24564 0.25651 0.25917 Eigenvalues --- 0.26158 0.27984 0.28126 0.28958 0.29334 Eigenvalues --- 0.29733 0.30723 0.31840 0.32032 0.32055 Eigenvalues --- 0.32082 0.32114 0.32159 0.32206 0.32214 Eigenvalues --- 0.32235 0.32246 0.32267 0.32296 0.32383 Eigenvalues --- 0.32761 0.33477 0.33784 0.35278 0.45269 Eigenvalues --- 0.59412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.64338874D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29504 -0.20728 -0.19219 -0.01778 0.12221 Iteration 1 RMS(Cart)= 0.00087456 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91691 -0.00001 -0.00011 0.00002 -0.00009 2.91682 R2 2.93304 0.00004 0.00009 0.00004 0.00014 2.93318 R3 2.68549 0.00003 -0.00005 0.00011 0.00007 2.68556 R4 2.06847 0.00003 0.00008 -0.00003 0.00005 2.06852 R5 2.91670 0.00000 0.00017 0.00005 0.00022 2.91692 R6 2.94742 0.00001 -0.00008 0.00013 0.00005 2.94748 R7 2.85725 -0.00001 0.00003 -0.00009 -0.00006 2.85719 R8 2.93347 0.00003 0.00005 0.00005 0.00010 2.93357 R9 2.06054 0.00002 0.00009 -0.00001 0.00008 2.06062 R10 2.05852 0.00002 0.00009 -0.00005 0.00004 2.05857 R11 2.90775 -0.00007 -0.00019 -0.00013 -0.00033 2.90743 R12 2.05898 0.00000 0.00003 -0.00005 -0.00002 2.05897 R13 2.05723 0.00004 0.00013 -0.00001 0.00012 2.05735 R14 2.90469 -0.00002 -0.00003 0.00002 -0.00001 2.90468 R15 2.92328 -0.00005 -0.00009 -0.00009 -0.00017 2.92311 R16 2.05906 0.00005 0.00016 -0.00001 0.00015 2.05920 R17 2.06003 0.00003 0.00011 -0.00002 0.00008 2.06012 R18 2.05910 0.00001 0.00006 -0.00005 0.00001 2.05911 R19 2.88867 0.00001 0.00000 0.00004 0.00004 2.88871 R20 2.88975 -0.00001 -0.00001 0.00005 0.00004 2.88979 R21 2.06425 0.00002 0.00007 -0.00003 0.00004 2.06429 R22 2.06306 0.00003 0.00009 -0.00002 0.00007 2.06313 R23 2.04933 0.00003 0.00009 -0.00003 0.00006 2.04939 R24 2.06321 0.00002 0.00009 -0.00003 0.00006 2.06326 R25 2.05443 0.00002 0.00006 -0.00003 0.00003 2.05447 R26 2.06262 0.00001 0.00008 -0.00005 0.00003 2.06265 R27 2.05809 0.00004 0.00012 -0.00002 0.00010 2.05818 R28 2.06272 0.00000 0.00005 -0.00005 0.00001 2.06273 R29 2.06344 0.00004 0.00013 -0.00001 0.00012 2.06355 R30 1.81395 -0.00002 -0.00005 0.00001 -0.00004 1.81391 A1 1.80339 -0.00001 -0.00006 -0.00001 -0.00007 1.80333 A2 1.93158 0.00001 -0.00011 0.00018 0.00007 1.93164 A3 1.90606 0.00000 0.00017 -0.00012 0.00005 1.90610 A4 1.98321 -0.00001 -0.00014 0.00002 -0.00013 1.98308 A5 1.94655 0.00001 0.00020 -0.00006 0.00014 1.94669 A6 1.89128 -0.00001 -0.00004 -0.00001 -0.00005 1.89124 A7 1.82195 0.00001 0.00004 -0.00009 -0.00005 1.82191 A8 1.79942 -0.00001 -0.00007 -0.00003 -0.00010 1.79932 A9 1.98971 -0.00001 0.00010 -0.00005 0.00004 1.98975 A10 1.77009 -0.00002 -0.00008 0.00001 -0.00007 1.77002 A11 1.99847 0.00001 0.00001 0.00013 0.00014 1.99861 A12 2.05349 0.00001 -0.00002 0.00001 0.00000 2.05349 A13 1.81530 -0.00001 0.00008 -0.00001 0.00007 1.81537 A14 1.94159 -0.00001 -0.00032 -0.00010 -0.00043 1.94116 A15 1.92479 0.00002 0.00027 0.00010 0.00038 1.92517 A16 1.96882 0.00001 -0.00007 -0.00001 -0.00007 1.96875 A17 1.94797 0.00000 0.00012 0.00003 0.00014 1.94812 A18 1.86659 0.00000 -0.00006 -0.00001 -0.00008 1.86652 A19 1.79130 0.00002 -0.00006 0.00001 -0.00005 1.79125 A20 1.96428 -0.00001 0.00014 -0.00005 0.00009 1.96436 A21 1.94644 0.00000 -0.00008 -0.00004 -0.00012 1.94632 A22 1.94328 0.00000 0.00026 0.00011 0.00037 1.94365 A23 1.95024 -0.00002 -0.00039 -0.00006 -0.00045 1.94979 A24 1.86990 0.00001 0.00012 0.00002 0.00014 1.87004 A25 1.86145 0.00000 0.00014 0.00004 0.00017 1.86162 A26 1.79388 0.00000 -0.00007 -0.00003 -0.00010 1.79378 A27 1.99527 0.00000 0.00007 0.00001 0.00009 1.99535 A28 1.78771 0.00000 -0.00002 0.00007 0.00006 1.78777 A29 1.99043 -0.00001 -0.00012 -0.00011 -0.00023 1.99020 A30 2.01174 0.00001 0.00000 0.00003 0.00003 2.01177 A31 1.80257 0.00000 0.00008 0.00001 0.00010 1.80267 A32 1.96689 0.00001 0.00002 0.00005 0.00007 1.96697 A33 1.90627 0.00000 -0.00003 -0.00009 -0.00012 1.90615 A34 1.95392 -0.00001 -0.00014 -0.00004 -0.00018 1.95374 A35 1.95070 0.00000 0.00001 -0.00002 0.00000 1.95070 A36 1.88358 0.00001 0.00004 0.00008 0.00012 1.88370 A37 1.63163 0.00002 0.00010 0.00000 0.00011 1.63174 A38 2.00494 0.00000 0.00022 0.00013 0.00035 2.00529 A39 1.98345 -0.00002 -0.00029 -0.00005 -0.00034 1.98311 A40 1.99310 -0.00002 -0.00019 -0.00003 -0.00022 1.99288 A41 1.98474 -0.00001 0.00007 0.00002 0.00009 1.98483 A42 1.86437 0.00002 0.00008 -0.00006 0.00002 1.86439 A43 1.91333 -0.00004 -0.00020 -0.00010 -0.00030 1.91303 A44 1.91747 -0.00001 0.00008 -0.00005 0.00003 1.91750 A45 1.98341 0.00000 0.00003 -0.00001 0.00001 1.98342 A46 1.87490 0.00002 0.00010 0.00002 0.00013 1.87503 A47 1.90018 0.00002 -0.00002 0.00011 0.00009 1.90027 A48 1.87113 0.00001 0.00002 0.00004 0.00006 1.87119 A49 1.91507 0.00001 0.00012 0.00002 0.00014 1.91521 A50 1.98981 -0.00004 -0.00014 -0.00007 -0.00021 1.98960 A51 1.92218 -0.00002 -0.00013 -0.00005 -0.00019 1.92199 A52 1.87928 0.00002 0.00011 0.00006 0.00018 1.87946 A53 1.87230 0.00001 0.00011 -0.00004 0.00007 1.87237 A54 1.88106 0.00003 -0.00006 0.00008 0.00002 1.88109 A55 1.93913 -0.00003 -0.00010 -0.00011 -0.00021 1.93892 A56 1.93247 0.00002 0.00003 0.00007 0.00010 1.93257 A57 1.92902 0.00003 0.00008 0.00006 0.00014 1.92917 A58 1.90157 0.00001 -0.00002 0.00005 0.00004 1.90161 A59 1.87728 0.00001 0.00007 0.00007 0.00014 1.87742 A60 1.88255 -0.00003 -0.00006 -0.00015 -0.00022 1.88234 A61 1.89159 0.00002 -0.00003 0.00020 0.00017 1.89176 D1 1.28621 -0.00001 -0.00043 -0.00013 -0.00056 1.28564 D2 -0.55752 0.00002 -0.00034 -0.00011 -0.00044 -0.55796 D3 -2.80381 0.00001 -0.00033 -0.00007 -0.00040 -2.80421 D4 -2.86802 -0.00002 -0.00069 -0.00002 -0.00072 -2.86874 D5 1.57144 0.00001 -0.00060 0.00000 -0.00060 1.57084 D6 -0.67485 0.00000 -0.00059 0.00004 -0.00055 -0.67541 D7 -0.78741 -0.00002 -0.00071 0.00000 -0.00071 -0.78812 D8 -2.63114 0.00001 -0.00061 0.00003 -0.00059 -2.63172 D9 1.40575 0.00000 -0.00060 0.00006 -0.00054 1.40521 D10 -0.05588 0.00000 0.00043 0.00018 0.00062 -0.05526 D11 -2.16771 0.00001 0.00053 0.00020 0.00073 -2.16698 D12 2.02220 0.00000 0.00048 0.00013 0.00061 2.02281 D13 -2.14982 -0.00001 0.00068 -0.00003 0.00065 -2.14918 D14 2.02153 0.00000 0.00078 -0.00002 0.00076 2.02229 D15 -0.07175 -0.00001 0.00073 -0.00009 0.00064 -0.07110 D16 1.98946 0.00000 0.00069 0.00001 0.00070 1.99016 D17 -0.12237 0.00001 0.00079 0.00002 0.00081 -0.12156 D18 -2.21565 -0.00001 0.00074 -0.00005 0.00069 -2.21496 D19 3.09962 0.00000 -0.00224 0.00024 -0.00199 3.09763 D20 -1.16387 -0.00001 -0.00248 0.00036 -0.00211 -1.16598 D21 1.01012 0.00000 -0.00235 0.00029 -0.00206 1.00806 D22 -1.24853 0.00001 -0.00037 -0.00027 -0.00064 -1.24917 D23 0.87570 0.00001 -0.00058 -0.00034 -0.00092 0.87478 D24 2.94386 0.00001 -0.00069 -0.00035 -0.00104 2.94282 D25 0.61704 -0.00001 -0.00046 -0.00032 -0.00078 0.61626 D26 2.74127 -0.00001 -0.00067 -0.00039 -0.00106 2.74021 D27 -1.47376 -0.00001 -0.00078 -0.00040 -0.00118 -1.47494 D28 2.84703 0.00000 -0.00053 -0.00022 -0.00075 2.84628 D29 -1.31193 0.00000 -0.00074 -0.00028 -0.00103 -1.31296 D30 0.75623 0.00000 -0.00085 -0.00030 -0.00115 0.75508 D31 0.92584 0.00000 0.00018 0.00002 0.00019 0.92603 D32 -1.14658 0.00001 0.00027 0.00001 0.00027 -1.14631 D33 2.98203 0.00000 0.00022 0.00003 0.00025 2.98228 D34 -0.95733 0.00000 0.00018 0.00012 0.00029 -0.95703 D35 -3.02975 0.00001 0.00027 0.00011 0.00037 -3.02937 D36 1.09887 0.00000 0.00022 0.00012 0.00035 1.09922 D37 3.13197 -0.00001 0.00024 -0.00007 0.00017 3.13214 D38 1.05955 0.00000 0.00033 -0.00008 0.00025 1.05980 D39 -1.09502 -0.00001 0.00028 -0.00006 0.00022 -1.09480 D40 1.05673 -0.00001 -0.00100 -0.00043 -0.00142 1.05531 D41 -3.11090 -0.00001 -0.00107 -0.00038 -0.00145 -3.11234 D42 -1.02594 -0.00002 -0.00108 -0.00048 -0.00156 -1.02749 D43 -3.12983 0.00001 -0.00086 -0.00049 -0.00134 -3.13117 D44 -1.01427 0.00001 -0.00093 -0.00044 -0.00137 -1.01564 D45 1.07069 0.00000 -0.00094 -0.00054 -0.00148 1.06921 D46 -1.05324 0.00000 -0.00097 -0.00035 -0.00132 -1.05456 D47 1.06232 0.00000 -0.00104 -0.00031 -0.00135 1.06097 D48 -3.13591 -0.00001 -0.00105 -0.00041 -0.00146 -3.13737 D49 -0.00673 -0.00001 0.00053 0.00035 0.00088 -0.00585 D50 2.08405 0.00000 0.00087 0.00047 0.00134 2.08539 D51 -2.09702 0.00001 0.00106 0.00043 0.00149 -2.09552 D52 -2.11275 0.00000 0.00091 0.00048 0.00139 -2.11136 D53 -0.02198 0.00002 0.00125 0.00060 0.00185 -0.02013 D54 2.08014 0.00002 0.00144 0.00056 0.00200 2.08215 D55 2.06829 0.00000 0.00095 0.00048 0.00144 2.06973 D56 -2.12412 0.00001 0.00130 0.00060 0.00190 -2.12222 D57 -0.02200 0.00002 0.00149 0.00056 0.00205 -0.01995 D58 1.25854 0.00001 -0.00043 -0.00024 -0.00067 1.25787 D59 -0.61507 0.00001 -0.00043 -0.00033 -0.00075 -0.61582 D60 -2.80802 0.00000 -0.00042 -0.00035 -0.00077 -2.80879 D61 -0.84677 0.00000 -0.00068 -0.00025 -0.00093 -0.84770 D62 -2.72038 0.00000 -0.00068 -0.00033 -0.00101 -2.72139 D63 1.36986 0.00000 -0.00068 -0.00035 -0.00103 1.36883 D64 -2.93700 0.00000 -0.00075 -0.00031 -0.00106 -2.93806 D65 1.47258 0.00000 -0.00075 -0.00039 -0.00114 1.47144 D66 -0.72037 0.00000 -0.00074 -0.00041 -0.00115 -0.72153 D67 -1.22137 0.00000 -0.00036 -0.00015 -0.00050 -1.22188 D68 0.89924 0.00000 -0.00035 -0.00010 -0.00045 0.89879 D69 3.01474 0.00000 -0.00038 -0.00004 -0.00042 3.01432 D70 0.65661 0.00000 -0.00040 -0.00014 -0.00054 0.65608 D71 2.77723 0.00000 -0.00039 -0.00009 -0.00048 2.77675 D72 -1.39046 0.00000 -0.00042 -0.00003 -0.00045 -1.39091 D73 2.84231 0.00000 -0.00048 -0.00012 -0.00059 2.84172 D74 -1.32026 0.00001 -0.00047 -0.00007 -0.00054 -1.32080 D75 0.79524 0.00000 -0.00050 -0.00001 -0.00051 0.79473 D76 0.96708 0.00001 0.00027 0.00013 0.00040 0.96748 D77 3.04924 0.00002 0.00052 0.00027 0.00079 3.05003 D78 -1.08804 0.00002 0.00052 0.00018 0.00070 -1.08734 D79 -0.96226 0.00000 0.00015 0.00008 0.00023 -0.96203 D80 1.11991 0.00001 0.00040 0.00022 0.00061 1.12052 D81 -3.01738 0.00002 0.00040 0.00013 0.00053 -3.01685 D82 -3.13389 0.00000 0.00031 0.00014 0.00045 -3.13344 D83 -1.05173 0.00001 0.00056 0.00028 0.00084 -1.05089 D84 1.09417 0.00002 0.00056 0.00019 0.00075 1.09493 D85 2.98831 0.00001 0.00092 0.00025 0.00117 2.98947 D86 -1.23837 0.00001 0.00097 0.00019 0.00116 -1.23721 D87 0.85777 0.00001 0.00108 0.00019 0.00126 0.85904 D88 1.13184 -0.00001 0.00077 0.00019 0.00096 1.13279 D89 -3.09484 -0.00001 0.00082 0.00012 0.00095 -3.09389 D90 -0.99870 -0.00001 0.00093 0.00012 0.00105 -0.99764 D91 -1.07811 0.00000 0.00076 0.00023 0.00098 -1.07712 D92 0.97840 0.00000 0.00081 0.00017 0.00098 0.97938 D93 3.07454 0.00000 0.00091 0.00017 0.00108 3.07562 D94 -3.05252 0.00000 0.00103 0.00068 0.00171 -3.05082 D95 -0.94330 0.00000 0.00117 0.00073 0.00190 -0.94140 D96 1.17347 -0.00001 0.00090 0.00074 0.00164 1.17512 D97 -1.21370 0.00001 0.00103 0.00066 0.00169 -1.21201 D98 0.89552 0.00001 0.00117 0.00071 0.00188 0.89740 D99 3.01229 0.00000 0.00090 0.00073 0.00163 3.01392 D100 1.00121 -0.00001 0.00089 0.00059 0.00148 1.00269 D101 3.11044 0.00000 0.00103 0.00064 0.00167 3.11210 D102 -1.05598 -0.00001 0.00076 0.00066 0.00142 -1.05456 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004459 0.001800 NO RMS Displacement 0.000875 0.001200 YES Predicted change in Energy=-1.919916D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004938 -0.000605 0.023050 2 6 0 -0.003490 0.012065 1.566513 3 6 0 1.491763 -0.012801 1.948870 4 6 0 1.946983 -1.453508 1.592475 5 6 0 0.654499 -2.091214 1.054021 6 6 0 0.392386 -1.460604 -0.323031 7 1 0 1.268158 -1.516187 -0.969868 8 1 0 -0.436439 -1.945274 -0.838251 9 6 0 -0.439813 -1.440063 1.932203 10 6 0 -1.867751 -1.804460 1.526064 11 1 0 -2.030810 -2.873724 1.678945 12 1 0 -2.580696 -1.271266 2.158011 13 1 0 -2.103693 -1.557168 0.496840 14 6 0 -0.307019 -1.763260 3.420958 15 1 0 -0.539251 -2.816353 3.591724 16 1 0 0.682970 -1.573142 3.828062 17 1 0 -1.023208 -1.175602 3.998123 18 1 0 0.659779 -3.180875 1.049325 19 1 0 2.738622 -1.468433 0.843996 20 1 0 2.322503 -1.981524 2.467380 21 1 0 2.050033 0.752524 1.408817 22 1 0 1.613808 0.195439 3.011139 23 6 0 -0.787127 1.154057 2.172967 24 1 0 -1.834199 1.112121 1.876123 25 1 0 -0.726208 1.128744 3.262522 26 1 0 -0.387617 2.113399 1.837583 27 8 0 -1.278896 0.377498 -0.480632 28 1 0 -1.231930 0.397064 -1.439163 29 1 0 0.737234 0.715516 -0.343730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543516 0.000000 3 C 2.439066 1.543566 0.000000 4 C 2.895517 2.439862 1.552379 0.000000 5 C 2.422479 2.262604 2.412792 1.538544 0.000000 6 C 1.552172 2.428137 2.909691 2.466980 1.537090 7 H 2.214418 3.222711 3.290775 2.651478 2.191657 8 H 2.170200 3.130736 3.901340 3.439617 2.189095 9 C 2.430231 1.559738 2.401737 2.410890 1.546842 10 C 2.997168 2.603241 3.830814 3.831419 2.582014 11 H 3.885995 3.528518 4.546016 4.224610 2.865962 12 H 3.578710 2.939183 4.267598 4.566499 3.515337 13 H 2.655587 2.831527 4.173819 4.197516 2.864137 14 C 3.839790 2.585126 2.909771 2.918873 2.575744 15 H 4.577048 3.519726 3.831957 3.469251 2.896688 16 H 4.174231 2.845824 2.572970 2.570970 2.822146 17 H 4.268337 2.891903 3.446248 3.832285 3.510097 18 H 3.407229 3.301859 3.396774 2.221644 1.089684 19 H 3.218011 3.198920 2.212300 1.089558 2.185300 20 H 3.913537 3.193150 2.198830 1.088703 2.189030 21 H 2.590455 2.188631 1.090433 2.216060 3.187512 22 H 3.404035 2.176287 1.089346 2.200600 3.159014 23 C 2.562656 1.511958 2.570042 3.822528 3.723185 24 H 2.831649 2.158118 3.511803 4.578236 4.138940 25 H 3.505687 2.155398 2.819255 4.074681 4.141492 26 H 2.812114 2.153285 2.839926 4.270043 4.402130 27 O 1.421135 2.439467 3.705585 4.249312 3.491090 28 H 1.949799 3.269767 4.366378 4.766648 3.995761 29 H 1.094612 2.166228 2.521066 3.149134 3.136604 6 7 8 9 10 6 C 0.000000 7 H 1.090167 0.000000 8 H 1.089636 1.762693 0.000000 9 C 2.403968 3.368231 2.816144 0.000000 10 C 2.940342 4.018296 2.767394 1.528640 0.000000 11 H 3.446258 4.443231 3.120948 2.156570 1.092376 12 H 3.876936 4.965610 3.745625 2.159366 1.091761 13 H 2.629054 3.677267 2.170906 2.200563 1.084493 14 C 3.820762 4.671357 4.265060 1.529209 2.455240 15 H 4.246329 5.075951 4.515975 2.158257 2.656274 16 H 4.162773 4.833820 4.813111 2.207404 3.443672 17 H 4.556041 5.481540 4.932262 2.162941 2.686966 18 H 2.216798 2.686718 2.508256 2.240313 2.917226 19 H 2.620465 2.335519 3.624685 3.359680 4.668705 20 H 3.432653 3.625308 4.305842 2.865307 4.298331 21 H 3.262672 3.378833 4.302321 3.358675 4.679844 22 H 3.918041 4.347132 4.858392 2.838367 4.280922 23 C 3.802330 4.607798 4.335466 2.628317 3.215439 24 H 4.051281 4.963092 4.320790 2.908797 2.937705 25 H 4.562036 5.374595 5.133215 2.906981 3.594731 26 H 4.248548 4.878244 4.861615 3.555105 4.199697 27 O 2.489305 3.211367 2.496577 3.135181 3.022337 28 H 2.708336 3.182955 2.545673 3.920280 3.747473 29 H 2.203372 2.377903 2.949892 3.348407 4.078278 11 12 13 14 15 11 H 0.000000 12 H 1.760611 0.000000 13 H 1.770876 1.751788 0.000000 14 C 2.690576 2.647017 3.438165 0.000000 15 H 2.426266 2.934336 3.689354 1.091833 0.000000 16 H 3.697948 3.678548 4.343131 1.087178 1.759333 17 H 3.045893 2.412661 3.684023 1.091507 1.758248 18 H 2.780294 3.921284 3.252452 2.927281 2.834491 19 H 5.041772 5.482760 4.855555 4.000448 4.484568 20 H 4.513201 4.964024 4.863570 2.805590 3.186020 21 H 5.465886 5.108880 4.839403 3.991687 4.919995 22 H 4.947499 4.524700 4.818003 2.773811 3.747484 23 C 4.244269 3.016505 3.448694 3.209162 4.223561 24 H 3.995559 2.513414 3.016647 3.603693 4.478067 25 H 4.497716 3.227866 4.093970 2.926518 3.963221 26 H 5.253251 4.045766 4.267971 4.188324 5.234736 27 O 3.974869 3.372764 2.319197 4.555194 5.227986 28 H 4.588993 4.188336 2.885673 5.398448 6.009633 29 H 4.963458 4.605938 3.733968 4.626842 5.439790 16 17 18 19 20 16 H 0.000000 17 H 1.760114 0.000000 18 H 3.210408 3.943218 0.000000 19 H 3.625096 4.917889 2.701149 0.000000 20 H 2.169400 3.766492 2.492784 1.752654 0.000000 21 H 3.623579 4.457239 4.187322 2.392870 2.944454 22 H 2.159097 3.131732 4.019749 2.954690 2.353102 23 C 3.512568 2.968879 4.706139 4.590700 4.425872 24 H 4.166154 3.224014 5.033223 5.351190 5.215208 25 H 3.099323 2.437074 5.039049 4.959803 4.427262 26 H 4.324205 3.986156 5.454148 4.856966 4.950737 27 O 5.120425 4.747288 4.331425 4.615469 5.217838 28 H 5.940725 5.664003 4.751083 4.945521 5.792474 29 H 4.758649 5.052442 4.138655 3.191533 4.205882 21 22 23 24 25 21 H 0.000000 22 H 1.751591 0.000000 23 C 2.965574 2.717714 0.000000 24 H 3.928732 3.743970 1.089143 0.000000 25 H 3.359356 2.531783 1.091550 1.774830 0.000000 26 H 2.824528 3.010234 1.091984 1.759727 1.764834 27 O 3.846092 4.537989 2.808285 2.530282 3.857594 28 H 4.359888 5.286215 3.717307 3.444584 4.785076 29 H 2.190030 3.506281 2.974854 3.420133 3.913754 26 27 28 29 26 H 0.000000 27 O 3.030157 0.000000 28 H 3.794171 0.959881 0.000000 29 H 2.824446 2.048848 2.275740 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 -1.339873 0.649765 0.199931 2 6 0 -0.187189 -0.211929 0.757823 3 6 0 0.738975 0.799041 1.466878 4 6 0 1.398271 1.585773 0.302292 5 6 0 0.778415 0.926888 -0.942202 6 6 0 -0.687234 1.386383 -1.000359 7 1 0 -0.777447 2.470409 -0.928157 8 1 0 -1.173584 1.070024 -1.922686 9 6 0 0.646429 -0.554009 -0.515300 10 6 0 -0.070500 -1.438311 -1.535479 11 1 0 0.522252 -1.496121 -2.451224 12 1 0 -0.167269 -2.452843 -1.143939 13 1 0 -1.068252 -1.093916 -1.784493 14 6 0 1.984679 -1.227536 -0.208823 15 1 0 2.553614 -1.354214 -1.132059 16 1 0 2.607891 -0.675084 0.490004 17 1 0 1.817605 -2.222336 0.208125 18 1 0 1.333836 1.097449 -1.864063 19 1 0 1.175743 2.651717 0.339449 20 1 0 2.482095 1.483549 0.314561 21 1 0 0.176474 1.441061 2.145439 22 1 0 1.481071 0.274837 2.067860 23 6 0 -0.643759 -1.361366 1.627511 24 1 0 -1.283833 -2.044170 1.070450 25 1 0 0.212536 -1.915613 2.016163 26 1 0 -1.218276 -0.992239 2.479629 27 8 0 -2.444867 -0.165936 -0.165092 28 1 0 -3.154678 0.404149 -0.469301 29 1 0 -1.670125 1.352632 0.971350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4161295 1.1781637 1.1000474 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 721.0881869785 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= 7.74D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567382/Gau-28575.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 -0.000041 0.000166 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) = -467.082860419 A.U. after 6 cycles NFock= 6 Conv=0.78D-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 -0.000001876 0.000001913 0.000000653 2 6 0.000005697 0.000018738 0.000009729 3 6 -0.000005621 -0.000009381 -0.000010997 4 6 -0.000016216 -0.000028711 -0.000031667 5 6 -0.000008095 0.000024552 0.000015448 6 6 -0.000012702 -0.000001674 -0.000016664 7 1 -0.000015627 -0.000001424 -0.000008879 8 1 -0.000016675 0.000008103 0.000003887 9 6 0.000017193 -0.000014382 -0.000004130 10 6 -0.000013686 0.000010180 0.000011938 11 1 -0.000003125 0.000006255 0.000006916 12 1 0.000002480 0.000010186 0.000015122 13 1 -0.000009111 0.000013327 0.000010382 14 6 0.000006549 -0.000002090 0.000003841 15 1 0.000004435 -0.000005423 -0.000002597 16 1 0.000012069 -0.000008385 -0.000011207 17 1 0.000011903 -0.000002476 0.000002370 18 1 -0.000010362 -0.000009028 -0.000015767 19 1 -0.000002649 -0.000007906 -0.000016225 20 1 0.000001844 -0.000015304 -0.000014441 21 1 0.000005981 -0.000006612 -0.000010110 22 1 0.000014985 -0.000009717 -0.000007897 23 6 0.000011940 -0.000012824 -0.000003468 24 1 0.000007668 0.000002465 0.000014382 25 1 0.000018545 0.000004530 0.000012122 26 1 0.000017273 0.000006642 0.000017338 27 8 -0.000013756 0.000015912 0.000009496 28 1 -0.000008540 0.000006733 0.000019676 29 1 -0.000000521 0.000005801 0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031667 RMS 0.000011654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018977 RMS 0.000003116 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 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= 3.71D-07 DEPred=-1.92D-07 R=-1.93D+00 Trust test=-1.93D+00 RLast= 1.11D-02 DXMaxT set to 1.16D-01 ITU= -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00095 0.00219 0.00287 0.00363 0.00502 Eigenvalues --- 0.00969 0.02212 0.02629 0.02963 0.03282 Eigenvalues --- 0.03583 0.03968 0.04455 0.04642 0.04887 Eigenvalues --- 0.05060 0.05100 0.05152 0.05257 0.05414 Eigenvalues --- 0.05517 0.05536 0.05638 0.05653 0.05667 Eigenvalues --- 0.06023 0.06248 0.06301 0.06716 0.06842 Eigenvalues --- 0.06878 0.07144 0.08122 0.08488 0.09137 Eigenvalues --- 0.10266 0.10657 0.11356 0.12407 0.14913 Eigenvalues --- 0.15276 0.15920 0.15945 0.16002 0.16011 Eigenvalues --- 0.16025 0.16035 0.16232 0.16453 0.16690 Eigenvalues --- 0.17921 0.23950 0.24664 0.25556 0.25985 Eigenvalues --- 0.26179 0.27803 0.28109 0.29043 0.29144 Eigenvalues --- 0.29684 0.30682 0.31818 0.32006 0.32061 Eigenvalues --- 0.32071 0.32117 0.32145 0.32203 0.32219 Eigenvalues --- 0.32230 0.32237 0.32274 0.32299 0.32382 Eigenvalues --- 0.32721 0.33133 0.33651 0.34565 0.45259 Eigenvalues --- 0.59345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.89592383D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04851 0.06864 -0.15345 0.03344 0.00286 Iteration 1 RMS(Cart)= 0.00015612 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91682 0.00000 -0.00002 0.00001 -0.00001 2.91681 R2 2.93318 0.00000 0.00002 -0.00001 0.00001 2.93319 R3 2.68556 0.00000 -0.00002 0.00001 -0.00001 2.68555 R4 2.06852 0.00001 0.00002 0.00000 0.00002 2.06853 R5 2.91692 -0.00001 0.00001 -0.00002 -0.00001 2.91691 R6 2.94748 0.00000 0.00002 0.00000 0.00002 2.94750 R7 2.85719 -0.00001 0.00001 -0.00003 -0.00002 2.85716 R8 2.93357 0.00001 0.00002 0.00001 0.00004 2.93361 R9 2.06062 0.00000 0.00002 -0.00001 0.00001 2.06063 R10 2.05857 0.00000 0.00001 -0.00001 0.00000 2.05857 R11 2.90743 -0.00002 -0.00004 -0.00004 -0.00008 2.90735 R12 2.05897 0.00000 0.00000 0.00000 0.00000 2.05897 R13 2.05735 0.00000 0.00002 -0.00001 0.00001 2.05737 R14 2.90468 0.00000 -0.00001 0.00001 0.00000 2.90468 R15 2.92311 -0.00001 -0.00001 -0.00004 -0.00005 2.92305 R16 2.05920 0.00001 0.00003 -0.00001 0.00002 2.05923 R17 2.06012 0.00000 0.00002 -0.00001 0.00000 2.06012 R18 2.05911 0.00000 0.00001 -0.00002 0.00000 2.05911 R19 2.88871 0.00000 0.00000 0.00001 0.00002 2.88873 R20 2.88979 0.00000 0.00002 -0.00002 0.00000 2.88979 R21 2.06429 0.00000 0.00001 0.00000 0.00000 2.06430 R22 2.06313 0.00000 0.00002 -0.00001 0.00000 2.06313 R23 2.04939 0.00000 0.00001 -0.00001 0.00000 2.04940 R24 2.06326 0.00000 0.00001 0.00000 0.00001 2.06327 R25 2.05447 0.00000 0.00001 -0.00001 0.00000 2.05446 R26 2.06265 0.00000 0.00001 -0.00002 0.00000 2.06265 R27 2.05818 0.00000 0.00002 -0.00001 0.00001 2.05820 R28 2.06273 0.00000 0.00000 0.00000 0.00001 2.06274 R29 2.06355 0.00000 0.00002 -0.00001 0.00001 2.06356 R30 1.81391 -0.00001 0.00000 -0.00001 -0.00001 1.81390 A1 1.80333 0.00000 0.00000 0.00001 0.00001 1.80333 A2 1.93164 0.00000 -0.00004 0.00000 -0.00004 1.93160 A3 1.90610 0.00000 0.00003 -0.00002 0.00001 1.90611 A4 1.98308 0.00000 -0.00001 0.00000 0.00000 1.98308 A5 1.94669 0.00000 0.00003 -0.00001 0.00002 1.94671 A6 1.89124 0.00000 -0.00001 0.00002 0.00001 1.89125 A7 1.82191 0.00000 -0.00003 -0.00001 -0.00004 1.82187 A8 1.79932 0.00000 0.00000 0.00001 0.00001 1.79933 A9 1.98975 0.00000 0.00000 -0.00002 -0.00002 1.98973 A10 1.77002 0.00000 -0.00002 0.00000 -0.00002 1.77000 A11 1.99861 0.00001 0.00002 0.00007 0.00009 1.99870 A12 2.05349 0.00000 0.00002 -0.00005 -0.00003 2.05346 A13 1.81537 0.00000 0.00000 0.00000 0.00001 1.81538 A14 1.94116 0.00000 -0.00006 0.00002 -0.00004 1.94112 A15 1.92517 0.00000 0.00004 0.00000 0.00004 1.92521 A16 1.96875 0.00000 -0.00001 0.00000 -0.00001 1.96874 A17 1.94812 0.00000 0.00003 -0.00001 0.00002 1.94813 A18 1.86652 0.00000 0.00000 -0.00001 -0.00001 1.86651 A19 1.79125 0.00000 0.00001 -0.00002 -0.00002 1.79124 A20 1.96436 0.00000 0.00001 -0.00002 -0.00001 1.96435 A21 1.94632 0.00000 -0.00001 -0.00001 -0.00002 1.94630 A22 1.94365 0.00000 0.00004 0.00004 0.00008 1.94373 A23 1.94979 0.00000 -0.00007 0.00003 -0.00004 1.94975 A24 1.87004 0.00000 0.00001 -0.00001 0.00000 1.87004 A25 1.86162 0.00000 0.00001 0.00001 0.00002 1.86164 A26 1.79378 0.00000 0.00000 0.00001 0.00001 1.79378 A27 1.99535 0.00000 0.00002 -0.00003 -0.00001 1.99534 A28 1.78777 0.00000 -0.00002 0.00005 0.00003 1.78780 A29 1.99020 0.00000 -0.00003 -0.00003 -0.00006 1.99014 A30 2.01177 0.00000 0.00002 0.00000 0.00003 2.01180 A31 1.80267 0.00000 0.00001 -0.00002 -0.00001 1.80265 A32 1.96697 0.00000 0.00000 0.00003 0.00003 1.96699 A33 1.90615 0.00000 0.00002 -0.00001 0.00001 1.90616 A34 1.95374 0.00000 -0.00003 0.00001 -0.00002 1.95372 A35 1.95070 0.00000 -0.00001 -0.00002 -0.00003 1.95067 A36 1.88370 0.00000 0.00001 0.00001 0.00003 1.88373 A37 1.63174 0.00000 0.00002 -0.00002 0.00001 1.63174 A38 2.00529 0.00000 0.00004 -0.00003 0.00002 2.00531 A39 1.98311 0.00000 -0.00005 0.00000 -0.00004 1.98307 A40 1.99288 0.00000 -0.00003 0.00005 0.00002 1.99290 A41 1.98483 0.00000 0.00003 -0.00001 0.00001 1.98484 A42 1.86439 0.00000 -0.00002 0.00000 -0.00002 1.86437 A43 1.91303 -0.00001 -0.00004 -0.00001 -0.00005 1.91298 A44 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A45 1.98342 0.00000 0.00001 -0.00002 -0.00001 1.98342 A46 1.87503 0.00000 0.00002 0.00001 0.00003 1.87506 A47 1.90027 0.00000 0.00001 0.00002 0.00003 1.90030 A48 1.87119 0.00000 0.00000 0.00000 0.00000 1.87120 A49 1.91521 0.00000 0.00001 0.00000 0.00001 1.91522 A50 1.98960 -0.00001 -0.00002 -0.00003 -0.00004 1.98956 A51 1.92199 0.00000 -0.00002 -0.00001 -0.00003 1.92196 A52 1.87946 0.00000 0.00001 0.00001 0.00003 1.87949 A53 1.87237 0.00000 0.00000 0.00001 0.00001 1.87238 A54 1.88109 0.00000 0.00000 0.00002 0.00003 1.88111 A55 1.93892 -0.00001 -0.00003 -0.00002 -0.00005 1.93888 A56 1.93257 0.00001 0.00002 0.00002 0.00004 1.93261 A57 1.92917 0.00001 0.00002 0.00002 0.00005 1.92921 A58 1.90161 0.00000 0.00000 0.00000 0.00000 1.90160 A59 1.87742 0.00000 0.00001 0.00003 0.00004 1.87746 A60 1.88234 -0.00001 -0.00003 -0.00005 -0.00008 1.88226 A61 1.89176 -0.00001 -0.00003 -0.00004 -0.00007 1.89170 D1 1.28564 0.00000 0.00001 -0.00002 -0.00001 1.28564 D2 -0.55796 0.00000 0.00004 -0.00002 0.00002 -0.55794 D3 -2.80421 0.00000 0.00002 0.00005 0.00007 -2.80414 D4 -2.86874 0.00000 -0.00002 -0.00001 -0.00003 -2.86877 D5 1.57084 0.00000 0.00001 -0.00001 0.00000 1.57084 D6 -0.67541 0.00000 -0.00001 0.00005 0.00004 -0.67536 D7 -0.78812 0.00000 -0.00003 -0.00001 -0.00004 -0.78816 D8 -2.63172 0.00000 -0.00001 0.00000 -0.00001 -2.63173 D9 1.40521 0.00000 -0.00003 0.00006 0.00004 1.40525 D10 -0.05526 0.00000 -0.00003 0.00003 0.00000 -0.05526 D11 -2.16698 0.00000 0.00000 0.00002 0.00002 -2.16696 D12 2.02281 0.00000 -0.00003 -0.00001 -0.00004 2.02277 D13 -2.14918 0.00000 0.00002 0.00003 0.00005 -2.14912 D14 2.02229 0.00000 0.00005 0.00002 0.00007 2.02236 D15 -0.07110 0.00000 0.00002 -0.00001 0.00001 -0.07109 D16 1.99016 0.00000 0.00002 0.00001 0.00003 1.99018 D17 -0.12156 0.00000 0.00004 0.00000 0.00004 -0.12152 D18 -2.21496 0.00000 0.00002 -0.00003 -0.00002 -2.21497 D19 3.09763 0.00000 0.00074 0.00030 0.00104 3.09867 D20 -1.16598 0.00000 0.00071 0.00030 0.00102 -1.16496 D21 1.00806 0.00000 0.00074 0.00031 0.00105 1.00911 D22 -1.24917 0.00000 -0.00001 -0.00004 -0.00005 -1.24923 D23 0.87478 0.00000 -0.00005 -0.00003 -0.00009 0.87470 D24 2.94282 0.00000 -0.00007 -0.00003 -0.00010 2.94272 D25 0.61626 0.00000 -0.00003 -0.00004 -0.00007 0.61620 D26 2.74021 0.00000 -0.00007 -0.00003 -0.00010 2.74012 D27 -1.47494 0.00000 -0.00008 -0.00002 -0.00011 -1.47504 D28 2.84628 0.00000 -0.00001 -0.00005 -0.00006 2.84621 D29 -1.31296 0.00000 -0.00005 -0.00005 -0.00009 -1.31305 D30 0.75508 0.00000 -0.00007 -0.00004 -0.00011 0.75497 D31 0.92603 0.00000 -0.00002 -0.00001 -0.00003 0.92601 D32 -1.14631 0.00000 -0.00001 -0.00005 -0.00006 -1.14637 D33 2.98228 0.00000 0.00001 -0.00003 -0.00002 2.98226 D34 -0.95703 0.00000 0.00002 0.00000 0.00002 -0.95701 D35 -3.02937 0.00000 0.00002 -0.00004 -0.00002 -3.02939 D36 1.09922 0.00000 0.00004 -0.00002 0.00003 1.09924 D37 3.13214 0.00000 -0.00001 -0.00006 -0.00006 3.13208 D38 1.05980 -0.00001 0.00000 -0.00010 -0.00010 1.05970 D39 -1.09480 0.00000 0.00002 -0.00008 -0.00006 -1.09486 D40 1.05531 0.00000 -0.00017 -0.00008 -0.00025 1.05506 D41 -3.11234 0.00000 -0.00017 -0.00008 -0.00026 -3.11260 D42 -1.02749 0.00000 -0.00018 -0.00011 -0.00030 -1.02779 D43 -3.13117 0.00000 -0.00019 -0.00005 -0.00024 -3.13141 D44 -1.01564 0.00000 -0.00019 -0.00006 -0.00025 -1.01589 D45 1.06921 0.00000 -0.00020 -0.00009 -0.00029 1.06892 D46 -1.05456 0.00000 -0.00018 -0.00003 -0.00022 -1.05478 D47 1.06097 0.00000 -0.00019 -0.00004 -0.00023 1.06074 D48 -3.13737 0.00000 -0.00020 -0.00007 -0.00027 -3.13763 D49 -0.00585 0.00000 0.00002 0.00005 0.00007 -0.00578 D50 2.08539 0.00000 0.00008 0.00007 0.00015 2.08554 D51 -2.09552 0.00000 0.00010 0.00004 0.00013 -2.09539 D52 -2.11136 0.00000 0.00009 0.00003 0.00012 -2.11124 D53 -0.02013 0.00000 0.00016 0.00005 0.00020 -0.01992 D54 2.08215 0.00000 0.00017 0.00001 0.00019 2.08233 D55 2.06973 0.00000 0.00008 0.00005 0.00013 2.06986 D56 -2.12222 0.00000 0.00014 0.00007 0.00021 -2.12201 D57 -0.01995 0.00000 0.00016 0.00003 0.00019 -0.01976 D58 1.25787 0.00000 -0.00003 -0.00001 -0.00003 1.25783 D59 -0.61582 0.00000 -0.00001 -0.00007 -0.00007 -0.61590 D60 -2.80879 0.00000 -0.00004 -0.00006 -0.00010 -2.80889 D61 -0.84770 0.00000 -0.00007 0.00001 -0.00005 -0.84776 D62 -2.72139 0.00000 -0.00005 -0.00004 -0.00009 -2.72149 D63 1.36883 0.00000 -0.00009 -0.00004 -0.00013 1.36870 D64 -2.93806 0.00000 -0.00006 -0.00002 -0.00008 -2.93814 D65 1.47144 0.00000 -0.00005 -0.00008 -0.00012 1.47131 D66 -0.72153 0.00000 -0.00008 -0.00007 -0.00015 -0.72168 D67 -1.22188 0.00000 0.00002 -0.00005 -0.00003 -1.22191 D68 0.89879 0.00000 0.00002 -0.00003 -0.00002 0.89877 D69 3.01432 0.00000 0.00000 -0.00002 -0.00002 3.01430 D70 0.65608 0.00000 0.00001 -0.00002 -0.00001 0.65607 D71 2.77675 0.00000 0.00001 0.00000 0.00001 2.77675 D72 -1.39091 0.00000 -0.00001 0.00001 0.00001 -1.39090 D73 2.84172 0.00000 0.00001 0.00000 0.00001 2.84173 D74 -1.32080 0.00000 0.00001 0.00002 0.00002 -1.32078 D75 0.79473 0.00000 -0.00001 0.00003 0.00002 0.79475 D76 0.96748 0.00000 0.00001 0.00005 0.00005 0.96753 D77 3.05003 0.00000 0.00006 0.00002 0.00008 3.05011 D78 -1.08734 0.00000 0.00004 0.00005 0.00009 -1.08725 D79 -0.96203 0.00000 0.00001 0.00001 0.00002 -0.96201 D80 1.12052 0.00000 0.00006 -0.00001 0.00005 1.12057 D81 -3.01685 0.00000 0.00004 0.00002 0.00006 -3.01679 D82 -3.13344 0.00000 0.00004 0.00002 0.00006 -3.13338 D83 -1.05089 0.00000 0.00009 0.00000 0.00009 -1.05080 D84 1.09493 0.00000 0.00007 0.00003 0.00010 1.09503 D85 2.98947 0.00000 -0.00008 0.00006 -0.00002 2.98945 D86 -1.23721 0.00000 -0.00008 0.00006 -0.00002 -1.23723 D87 0.85904 0.00000 -0.00007 0.00006 -0.00002 0.85902 D88 1.13279 0.00000 -0.00012 0.00007 -0.00006 1.13274 D89 -3.09389 0.00000 -0.00012 0.00007 -0.00005 -3.09394 D90 -0.99764 0.00000 -0.00011 0.00006 -0.00005 -0.99769 D91 -1.07712 0.00000 -0.00012 0.00005 -0.00008 -1.07720 D92 0.97938 0.00000 -0.00012 0.00005 -0.00007 0.97931 D93 3.07562 0.00000 -0.00011 0.00004 -0.00007 3.07556 D94 -3.05082 0.00000 0.00010 0.00013 0.00023 -3.05059 D95 -0.94140 0.00000 0.00012 0.00012 0.00024 -0.94116 D96 1.17512 0.00000 0.00010 0.00013 0.00022 1.17534 D97 -1.21201 0.00000 0.00012 0.00010 0.00022 -1.21179 D98 0.89740 0.00000 0.00013 0.00010 0.00023 0.89763 D99 3.01392 0.00000 0.00012 0.00010 0.00022 3.01414 D100 1.00269 0.00000 0.00009 0.00016 0.00025 1.00294 D101 3.11210 0.00000 0.00010 0.00016 0.00026 3.11236 D102 -1.05456 0.00000 0.00009 0.00016 0.00024 -1.05432 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001425 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-1.342600D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5435 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5522 -DE/DX = 0.0 ! ! R3 R(1,27) 1.4211 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5436 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5597 -DE/DX = 0.0 ! ! R7 R(2,23) 1.512 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5524 -DE/DX = 0.0 ! ! R9 R(3,21) 1.0904 -DE/DX = 0.0 ! ! R10 R(3,22) 1.0893 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5385 -DE/DX = 0.0 ! ! R12 R(4,19) 1.0896 -DE/DX = 0.0 ! ! R13 R(4,20) 1.0887 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5371 -DE/DX = 0.0 ! ! R15 R(5,9) 1.5468 -DE/DX = 0.0 ! ! R16 R(5,18) 1.0897 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0896 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5286 -DE/DX = 0.0 ! ! R20 R(9,14) 1.5292 -DE/DX = 0.0 ! ! R21 R(10,11) 1.0924 -DE/DX = 0.0 ! ! R22 R(10,12) 1.0918 -DE/DX = 0.0 ! ! R23 R(10,13) 1.0845 -DE/DX = 0.0 ! ! R24 R(14,15) 1.0918 -DE/DX = 0.0 ! ! R25 R(14,16) 1.0872 -DE/DX = 0.0 ! ! R26 R(14,17) 1.0915 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0891 -DE/DX = 0.0 ! ! R28 R(23,25) 1.0916 -DE/DX = 0.0 ! ! R29 R(23,26) 1.092 -DE/DX = 0.0 ! ! R30 R(27,28) 0.9599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3229 -DE/DX = 0.0 ! ! A2 A(2,1,27) 110.675 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.2117 -DE/DX = 0.0 ! ! A4 A(6,1,27) 113.6221 -DE/DX = 0.0 ! ! A5 A(6,1,29) 111.5371 -DE/DX = 0.0 ! ! A6 A(27,1,29) 108.3599 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.3875 -DE/DX = 0.0 ! ! A8 A(1,2,9) 103.0937 -DE/DX = 0.0 ! ! A9 A(1,2,23) 114.0043 -DE/DX = 0.0 ! ! A10 A(3,2,9) 101.4148 -DE/DX = 0.0 ! ! A11 A(3,2,23) 114.5117 -DE/DX = 0.0 ! ! A12 A(9,2,23) 117.6563 -DE/DX = 0.0 ! ! A13 A(2,3,4) 104.0131 -DE/DX = 0.0 ! ! A14 A(2,3,21) 111.2205 -DE/DX = 0.0 ! ! A15 A(2,3,22) 110.3041 -DE/DX = 0.0 ! ! A16 A(4,3,21) 112.801 -DE/DX = 0.0 ! ! A17 A(4,3,22) 111.6188 -DE/DX = 0.0 ! ! A18 A(21,3,22) 106.9435 -DE/DX = 0.0 ! ! A19 A(3,4,5) 102.6312 -DE/DX = 0.0 ! ! A20 A(3,4,19) 112.5497 -DE/DX = 0.0 ! ! A21 A(3,4,20) 111.5158 -DE/DX = 0.0 ! ! A22 A(5,4,19) 111.3628 -DE/DX = 0.0 ! ! A23 A(5,4,20) 111.7147 -DE/DX = 0.0 ! ! A24 A(19,4,20) 107.1455 -DE/DX = 0.0 ! ! A25 A(4,5,6) 106.6631 -DE/DX = 0.0 ! ! A26 A(4,5,9) 102.7757 -DE/DX = 0.0 ! ! A27 A(4,5,18) 114.3252 -DE/DX = 0.0 ! ! A28 A(6,5,9) 102.4317 -DE/DX = 0.0 ! ! A29 A(6,5,18) 114.0302 -DE/DX = 0.0 ! ! A30 A(9,5,18) 115.2659 -DE/DX = 0.0 ! ! A31 A(1,6,5) 103.2852 -DE/DX = 0.0 ! ! A32 A(1,6,7) 112.6989 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.2144 -DE/DX = 0.0 ! ! A34 A(5,6,7) 111.9411 -DE/DX = 0.0 ! ! A35 A(5,6,8) 111.7669 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.9281 -DE/DX = 0.0 ! ! A37 A(2,9,5) 93.4916 -DE/DX = 0.0 ! ! A38 A(2,9,10) 114.8948 -DE/DX = 0.0 ! ! A39 A(2,9,14) 113.6238 -DE/DX = 0.0 ! ! A40 A(5,9,10) 114.1835 -DE/DX = 0.0 ! ! A41 A(5,9,14) 113.7223 -DE/DX = 0.0 ! ! A42 A(10,9,14) 106.8217 -DE/DX = 0.0 ! ! A43 A(9,10,11) 109.6084 -DE/DX = 0.0 ! ! A44 A(9,10,12) 109.8644 -DE/DX = 0.0 ! ! A45 A(9,10,13) 113.6418 -DE/DX = 0.0 ! ! A46 A(11,10,12) 107.4312 -DE/DX = 0.0 ! ! A47 A(11,10,13) 108.8774 -DE/DX = 0.0 ! ! A48 A(12,10,13) 107.2114 -DE/DX = 0.0 ! ! A49 A(9,14,15) 109.7335 -DE/DX = 0.0 ! ! A50 A(9,14,16) 113.9958 -DE/DX = 0.0 ! ! A51 A(9,14,17) 110.1221 -DE/DX = 0.0 ! ! A52 A(15,14,16) 107.6852 -DE/DX = 0.0 ! ! A53 A(15,14,17) 107.2789 -DE/DX = 0.0 ! ! A54 A(16,14,17) 107.7783 -DE/DX = 0.0 ! ! A55 A(2,23,24) 111.0922 -DE/DX = 0.0 ! ! A56 A(2,23,25) 110.7279 -DE/DX = 0.0 ! ! A57 A(2,23,26) 110.533 -DE/DX = 0.0 ! ! A58 A(24,23,25) 108.9541 -DE/DX = 0.0 ! ! A59 A(24,23,26) 107.5683 -DE/DX = 0.0 ! ! A60 A(25,23,26) 107.85 -DE/DX = 0.0 ! ! A61 A(1,27,28) 108.3901 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 73.662 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -31.9688 -DE/DX = 0.0 ! ! D3 D(6,1,2,23) -160.6694 -DE/DX = 0.0 ! ! D4 D(27,1,2,3) -164.3666 -DE/DX = 0.0 ! ! D5 D(27,1,2,9) 90.0027 -DE/DX = 0.0 ! ! D6 D(27,1,2,23) -38.6979 -DE/DX = 0.0 ! ! D7 D(29,1,2,3) -45.1559 -DE/DX = 0.0 ! ! D8 D(29,1,2,9) -150.7866 -DE/DX = 0.0 ! ! D9 D(29,1,2,23) 80.5128 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -3.1662 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -124.1588 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 115.8985 -DE/DX = 0.0 ! ! D13 D(27,1,6,5) -123.1387 -DE/DX = 0.0 ! ! D14 D(27,1,6,7) 115.8686 -DE/DX = 0.0 ! ! D15 D(27,1,6,8) -4.074 -DE/DX = 0.0 ! ! D16 D(29,1,6,5) 114.0277 -DE/DX = 0.0 ! ! D17 D(29,1,6,7) -6.965 -DE/DX = 0.0 ! ! D18 D(29,1,6,8) -126.9076 -DE/DX = 0.0 ! ! D19 D(2,1,27,28) 177.4809 -DE/DX = 0.0 ! ! D20 D(6,1,27,28) -66.8058 -DE/DX = 0.0 ! ! D21 D(29,1,27,28) 57.7573 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -71.5723 -DE/DX = 0.0 ! ! D23 D(1,2,3,21) 50.1213 -DE/DX = 0.0 ! ! D24 D(1,2,3,22) 168.611 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 35.3091 -DE/DX = 0.0 ! ! D26 D(9,2,3,21) 157.0027 -DE/DX = 0.0 ! ! D27 D(9,2,3,22) -84.5076 -DE/DX = 0.0 ! ! D28 D(23,2,3,4) 163.0796 -DE/DX = 0.0 ! ! D29 D(23,2,3,21) -75.2269 -DE/DX = 0.0 ! ! D30 D(23,2,3,22) 43.2629 -DE/DX = 0.0 ! ! D31 D(1,2,9,5) 53.0579 -DE/DX = 0.0 ! ! D32 D(1,2,9,10) -65.6785 -DE/DX = 0.0 ! ! D33 D(1,2,9,14) 170.8722 -DE/DX = 0.0 ! ! D34 D(3,2,9,5) -54.8339 -DE/DX = 0.0 ! ! D35 D(3,2,9,10) -173.5702 -DE/DX = 0.0 ! ! D36 D(3,2,9,14) 62.9804 -DE/DX = 0.0 ! ! D37 D(23,2,9,5) 179.4583 -DE/DX = 0.0 ! ! D38 D(23,2,9,10) 60.722 -DE/DX = 0.0 ! ! D39 D(23,2,9,14) -62.7274 -DE/DX = 0.0 ! ! D40 D(1,2,23,24) 60.4649 -DE/DX = 0.0 ! ! D41 D(1,2,23,25) -178.3241 -DE/DX = 0.0 ! ! D42 D(1,2,23,26) -58.8711 -DE/DX = 0.0 ! ! D43 D(3,2,23,24) -179.4029 -DE/DX = 0.0 ! ! D44 D(3,2,23,25) -58.1918 -DE/DX = 0.0 ! ! D45 D(3,2,23,26) 61.2612 -DE/DX = 0.0 ! ! D46 D(9,2,23,24) -60.4219 -DE/DX = 0.0 ! ! D47 D(9,2,23,25) 60.7891 -DE/DX = 0.0 ! ! D48 D(9,2,23,26) -179.7579 -DE/DX = 0.0 ! ! D49 D(2,3,4,5) -0.3351 -DE/DX = 0.0 ! ! D50 D(2,3,4,19) 119.4839 -DE/DX = 0.0 ! ! D51 D(2,3,4,20) -120.0647 -DE/DX = 0.0 ! ! D52 D(21,3,4,5) -120.9722 -DE/DX = 0.0 ! ! D53 D(21,3,4,19) -1.1532 -DE/DX = 0.0 ! ! D54 D(21,3,4,20) 119.2982 -DE/DX = 0.0 ! ! D55 D(22,3,4,5) 118.5866 -DE/DX = 0.0 ! ! D56 D(22,3,4,19) -121.5944 -DE/DX = 0.0 ! ! D57 D(22,3,4,20) -1.143 -DE/DX = 0.0 ! ! D58 D(3,4,5,6) 72.0705 -DE/DX = 0.0 ! ! D59 D(3,4,5,9) -35.2841 -DE/DX = 0.0 ! ! D60 D(3,4,5,18) -160.9316 -DE/DX = 0.0 ! ! D61 D(19,4,5,6) -48.5697 -DE/DX = 0.0 ! ! D62 D(19,4,5,9) -155.9243 -DE/DX = 0.0 ! ! D63 D(19,4,5,18) 78.4282 -DE/DX = 0.0 ! ! D64 D(20,4,5,6) -168.3383 -DE/DX = 0.0 ! ! D65 D(20,4,5,9) 84.3071 -DE/DX = 0.0 ! ! D66 D(20,4,5,18) -41.3404 -DE/DX = 0.0 ! ! D67 D(4,5,6,1) -70.0085 -DE/DX = 0.0 ! ! D68 D(4,5,6,7) 51.4968 -DE/DX = 0.0 ! ! D69 D(4,5,6,8) 172.7078 -DE/DX = 0.0 ! ! D70 D(9,5,6,1) 37.5905 -DE/DX = 0.0 ! ! D71 D(9,5,6,7) 159.0958 -DE/DX = 0.0 ! ! D72 D(9,5,6,8) -79.6932 -DE/DX = 0.0 ! ! D73 D(18,5,6,1) 162.8184 -DE/DX = 0.0 ! ! D74 D(18,5,6,7) -75.6762 -DE/DX = 0.0 ! ! D75 D(18,5,6,8) 45.5347 -DE/DX = 0.0 ! ! D76 D(4,5,9,2) 55.4323 -DE/DX = 0.0 ! ! D77 D(4,5,9,10) 174.7539 -DE/DX = 0.0 ! ! D78 D(4,5,9,14) -62.2999 -DE/DX = 0.0 ! ! D79 D(6,5,9,2) -55.1203 -DE/DX = 0.0 ! ! D80 D(6,5,9,10) 64.2012 -DE/DX = 0.0 ! ! D81 D(6,5,9,14) -172.8526 -DE/DX = 0.0 ! ! D82 D(18,5,9,2) -179.5331 -DE/DX = 0.0 ! ! D83 D(18,5,9,10) -60.2115 -DE/DX = 0.0 ! ! D84 D(18,5,9,14) 62.7347 -DE/DX = 0.0 ! ! D85 D(2,9,10,11) 171.2842 -DE/DX = 0.0 ! ! D86 D(2,9,10,12) -70.887 -DE/DX = 0.0 ! ! D87 D(2,9,10,13) 49.2191 -DE/DX = 0.0 ! ! D88 D(5,9,10,11) 64.9044 -DE/DX = 0.0 ! ! D89 D(5,9,10,12) -177.2668 -DE/DX = 0.0 ! ! D90 D(5,9,10,13) -57.1607 -DE/DX = 0.0 ! ! D91 D(14,9,10,11) -61.7146 -DE/DX = 0.0 ! ! D92 D(14,9,10,12) 56.1142 -DE/DX = 0.0 ! ! D93 D(14,9,10,13) 176.2203 -DE/DX = 0.0 ! ! D94 D(2,9,14,15) -174.7989 -DE/DX = 0.0 ! ! D95 D(2,9,14,16) -53.9385 -DE/DX = 0.0 ! ! D96 D(2,9,14,17) 67.3293 -DE/DX = 0.0 ! ! D97 D(5,9,14,15) -69.4433 -DE/DX = 0.0 ! ! D98 D(5,9,14,16) 51.4171 -DE/DX = 0.0 ! ! D99 D(5,9,14,17) 172.6849 -DE/DX = 0.0 ! ! D100 D(10,9,14,15) 57.45 -DE/DX = 0.0 ! ! D101 D(10,9,14,16) 178.3104 -DE/DX = 0.0 ! ! D102 D(10,9,14,17) -60.4218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004938 -0.000605 0.023050 2 6 0 -0.003490 0.012065 1.566513 3 6 0 1.491763 -0.012801 1.948870 4 6 0 1.946983 -1.453508 1.592475 5 6 0 0.654499 -2.091214 1.054021 6 6 0 0.392386 -1.460604 -0.323031 7 1 0 1.268158 -1.516187 -0.969868 8 1 0 -0.436439 -1.945274 -0.838251 9 6 0 -0.439813 -1.440063 1.932203 10 6 0 -1.867751 -1.804460 1.526064 11 1 0 -2.030810 -2.873724 1.678945 12 1 0 -2.580696 -1.271266 2.158011 13 1 0 -2.103693 -1.557168 0.496840 14 6 0 -0.307019 -1.763260 3.420958 15 1 0 -0.539251 -2.816353 3.591724 16 1 0 0.682970 -1.573142 3.828062 17 1 0 -1.023208 -1.175602 3.998123 18 1 0 0.659779 -3.180875 1.049325 19 1 0 2.738622 -1.468433 0.843996 20 1 0 2.322503 -1.981524 2.467380 21 1 0 2.050033 0.752524 1.408817 22 1 0 1.613808 0.195439 3.011139 23 6 0 -0.787127 1.154057 2.172967 24 1 0 -1.834199 1.112121 1.876123 25 1 0 -0.726208 1.128744 3.262522 26 1 0 -0.387617 2.113399 1.837583 27 8 0 -1.278896 0.377498 -0.480632 28 1 0 -1.231930 0.397064 -1.439163 29 1 0 0.737234 0.715516 -0.343730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543516 0.000000 3 C 2.439066 1.543566 0.000000 4 C 2.895517 2.439862 1.552379 0.000000 5 C 2.422479 2.262604 2.412792 1.538544 0.000000 6 C 1.552172 2.428137 2.909691 2.466980 1.537090 7 H 2.214418 3.222711 3.290775 2.651478 2.191657 8 H 2.170200 3.130736 3.901340 3.439617 2.189095 9 C 2.430231 1.559738 2.401737 2.410890 1.546842 10 C 2.997168 2.603241 3.830814 3.831419 2.582014 11 H 3.885995 3.528518 4.546016 4.224610 2.865962 12 H 3.578710 2.939183 4.267598 4.566499 3.515337 13 H 2.655587 2.831527 4.173819 4.197516 2.864137 14 C 3.839790 2.585126 2.909771 2.918873 2.575744 15 H 4.577048 3.519726 3.831957 3.469251 2.896688 16 H 4.174231 2.845824 2.572970 2.570970 2.822146 17 H 4.268337 2.891903 3.446248 3.832285 3.510097 18 H 3.407229 3.301859 3.396774 2.221644 1.089684 19 H 3.218011 3.198920 2.212300 1.089558 2.185300 20 H 3.913537 3.193150 2.198830 1.088703 2.189030 21 H 2.590455 2.188631 1.090433 2.216060 3.187512 22 H 3.404035 2.176287 1.089346 2.200600 3.159014 23 C 2.562656 1.511958 2.570042 3.822528 3.723185 24 H 2.831649 2.158118 3.511803 4.578236 4.138940 25 H 3.505687 2.155398 2.819255 4.074681 4.141492 26 H 2.812114 2.153285 2.839926 4.270043 4.402130 27 O 1.421135 2.439467 3.705585 4.249312 3.491090 28 H 1.949799 3.269767 4.366378 4.766648 3.995761 29 H 1.094612 2.166228 2.521066 3.149134 3.136604 6 7 8 9 10 6 C 0.000000 7 H 1.090167 0.000000 8 H 1.089636 1.762693 0.000000 9 C 2.403968 3.368231 2.816144 0.000000 10 C 2.940342 4.018296 2.767394 1.528640 0.000000 11 H 3.446258 4.443231 3.120948 2.156570 1.092376 12 H 3.876936 4.965610 3.745625 2.159366 1.091761 13 H 2.629054 3.677267 2.170906 2.200563 1.084493 14 C 3.820762 4.671357 4.265060 1.529209 2.455240 15 H 4.246329 5.075951 4.515975 2.158257 2.656274 16 H 4.162773 4.833820 4.813111 2.207404 3.443672 17 H 4.556041 5.481540 4.932262 2.162941 2.686966 18 H 2.216798 2.686718 2.508256 2.240313 2.917226 19 H 2.620465 2.335519 3.624685 3.359680 4.668705 20 H 3.432653 3.625308 4.305842 2.865307 4.298331 21 H 3.262672 3.378833 4.302321 3.358675 4.679844 22 H 3.918041 4.347132 4.858392 2.838367 4.280922 23 C 3.802330 4.607798 4.335466 2.628317 3.215439 24 H 4.051281 4.963092 4.320790 2.908797 2.937705 25 H 4.562036 5.374595 5.133215 2.906981 3.594731 26 H 4.248548 4.878244 4.861615 3.555105 4.199697 27 O 2.489305 3.211367 2.496577 3.135181 3.022337 28 H 2.708336 3.182955 2.545673 3.920280 3.747473 29 H 2.203372 2.377903 2.949892 3.348407 4.078278 11 12 13 14 15 11 H 0.000000 12 H 1.760611 0.000000 13 H 1.770876 1.751788 0.000000 14 C 2.690576 2.647017 3.438165 0.000000 15 H 2.426266 2.934336 3.689354 1.091833 0.000000 16 H 3.697948 3.678548 4.343131 1.087178 1.759333 17 H 3.045893 2.412661 3.684023 1.091507 1.758248 18 H 2.780294 3.921284 3.252452 2.927281 2.834491 19 H 5.041772 5.482760 4.855555 4.000448 4.484568 20 H 4.513201 4.964024 4.863570 2.805590 3.186020 21 H 5.465886 5.108880 4.839403 3.991687 4.919995 22 H 4.947499 4.524700 4.818003 2.773811 3.747484 23 C 4.244269 3.016505 3.448694 3.209162 4.223561 24 H 3.995559 2.513414 3.016647 3.603693 4.478067 25 H 4.497716 3.227866 4.093970 2.926518 3.963221 26 H 5.253251 4.045766 4.267971 4.188324 5.234736 27 O 3.974869 3.372764 2.319197 4.555194 5.227986 28 H 4.588993 4.188336 2.885673 5.398448 6.009633 29 H 4.963458 4.605938 3.733968 4.626842 5.439790 16 17 18 19 20 16 H 0.000000 17 H 1.760114 0.000000 18 H 3.210408 3.943218 0.000000 19 H 3.625096 4.917889 2.701149 0.000000 20 H 2.169400 3.766492 2.492784 1.752654 0.000000 21 H 3.623579 4.457239 4.187322 2.392870 2.944454 22 H 2.159097 3.131732 4.019749 2.954690 2.353102 23 C 3.512568 2.968879 4.706139 4.590700 4.425872 24 H 4.166154 3.224014 5.033223 5.351190 5.215208 25 H 3.099323 2.437074 5.039049 4.959803 4.427262 26 H 4.324205 3.986156 5.454148 4.856966 4.950737 27 O 5.120425 4.747288 4.331425 4.615469 5.217838 28 H 5.940725 5.664003 4.751083 4.945521 5.792474 29 H 4.758649 5.052442 4.138655 3.191533 4.205882 21 22 23 24 25 21 H 0.000000 22 H 1.751591 0.000000 23 C 2.965574 2.717714 0.000000 24 H 3.928732 3.743970 1.089143 0.000000 25 H 3.359356 2.531783 1.091550 1.774830 0.000000 26 H 2.824528 3.010234 1.091984 1.759727 1.764834 27 O 3.846092 4.537989 2.808285 2.530282 3.857594 28 H 4.359888 5.286215 3.717307 3.444584 4.785076 29 H 2.190030 3.506281 2.974854 3.420133 3.913754 26 27 28 29 26 H 0.000000 27 O 3.030157 0.000000 28 H 3.794171 0.959881 0.000000 29 H 2.824446 2.048848 2.275740 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 -1.339873 0.649765 0.199931 2 6 0 -0.187189 -0.211929 0.757823 3 6 0 0.738975 0.799041 1.466878 4 6 0 1.398271 1.585773 0.302292 5 6 0 0.778415 0.926888 -0.942202 6 6 0 -0.687234 1.386383 -1.000359 7 1 0 -0.777447 2.470409 -0.928157 8 1 0 -1.173584 1.070024 -1.922686 9 6 0 0.646429 -0.554009 -0.515300 10 6 0 -0.070500 -1.438311 -1.535479 11 1 0 0.522252 -1.496121 -2.451224 12 1 0 -0.167269 -2.452843 -1.143939 13 1 0 -1.068252 -1.093916 -1.784493 14 6 0 1.984679 -1.227536 -0.208823 15 1 0 2.553614 -1.354214 -1.132059 16 1 0 2.607891 -0.675084 0.490004 17 1 0 1.817605 -2.222336 0.208125 18 1 0 1.333836 1.097449 -1.864063 19 1 0 1.175743 2.651717 0.339449 20 1 0 2.482095 1.483549 0.314561 21 1 0 0.176474 1.441061 2.145439 22 1 0 1.481071 0.274837 2.067860 23 6 0 -0.643759 -1.361366 1.627511 24 1 0 -1.283833 -2.044170 1.070450 25 1 0 0.212536 -1.915613 2.016163 26 1 0 -1.218276 -0.992239 2.479629 27 8 0 -2.444867 -0.165936 -0.165092 28 1 0 -3.154678 0.404149 -0.469301 29 1 0 -1.670125 1.352632 0.971350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4161295 1.1781637 1.1000474 ********************************************************************** 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 -- -19.61747 -10.58178 -10.53750 -10.53644 -10.53216 Alpha occ. eigenvalues -- -10.52653 -10.52619 -10.52591 -10.51675 -10.51360 Alpha occ. eigenvalues -- -10.50897 -1.14411 -0.98281 -0.85748 -0.85112 Alpha occ. eigenvalues -- -0.83043 -0.76219 -0.75552 -0.71498 -0.69066 Alpha occ. eigenvalues -- -0.62000 -0.59244 -0.58011 -0.54812 -0.54165 Alpha occ. eigenvalues -- -0.51831 -0.50000 -0.48437 -0.46455 -0.45580 Alpha occ. eigenvalues -- -0.45220 -0.44927 -0.43988 -0.43207 -0.42197 Alpha occ. eigenvalues -- -0.40018 -0.39431 -0.38195 -0.36580 -0.36004 Alpha occ. eigenvalues -- -0.35140 -0.33733 -0.33110 Alpha virt. eigenvalues -- 0.06148 0.07138 0.08419 0.09030 0.09856 Alpha virt. eigenvalues -- 0.11898 0.12132 0.13372 0.13659 0.14218 Alpha virt. eigenvalues -- 0.14464 0.15638 0.16637 0.17902 0.17982 Alpha virt. eigenvalues -- 0.18282 0.19600 0.20649 0.20970 0.21644 Alpha virt. eigenvalues -- 0.21982 0.22581 0.23225 0.24420 0.25172 Alpha virt. eigenvalues -- 0.25550 0.27233 0.28026 0.28389 0.29586 Alpha virt. eigenvalues -- 0.31215 0.32944 0.34756 0.34895 0.36762 Alpha virt. eigenvalues -- 0.37267 0.37626 0.39232 0.39580 0.40293 Alpha virt. eigenvalues -- 0.41024 0.42315 0.44287 0.44876 0.45013 Alpha virt. eigenvalues -- 0.46206 0.46896 0.47073 0.47885 0.48401 Alpha virt. eigenvalues -- 0.48563 0.49054 0.50029 0.50348 0.50482 Alpha virt. eigenvalues -- 0.50954 0.51585 0.51877 0.52178 0.52748 Alpha virt. eigenvalues -- 0.53104 0.53740 0.54369 0.54571 0.54786 Alpha virt. eigenvalues -- 0.55721 0.56407 0.57405 0.57616 0.58048 Alpha virt. eigenvalues -- 0.58349 0.60262 0.61560 0.62979 0.63974 Alpha virt. eigenvalues -- 0.65595 0.66527 0.68614 0.69769 0.72129 Alpha virt. eigenvalues -- 0.72997 0.73857 0.75964 0.77573 0.79692 Alpha virt. eigenvalues -- 0.80243 0.81492 0.83120 0.85707 0.85915 Alpha virt. eigenvalues -- 0.87286 0.88120 0.90354 0.91237 0.92776 Alpha virt. eigenvalues -- 0.93878 0.94574 0.95145 0.96620 0.97410 Alpha virt. eigenvalues -- 0.98068 0.98977 0.99835 1.00839 1.02658 Alpha virt. eigenvalues -- 1.03058 1.03550 1.05322 1.05553 1.06118 Alpha virt. eigenvalues -- 1.06747 1.07272 1.07396 1.09176 1.10446 Alpha virt. eigenvalues -- 1.11485 1.12449 1.12792 1.13511 1.13923 Alpha virt. eigenvalues -- 1.15130 1.15451 1.16388 1.17262 1.18186 Alpha virt. eigenvalues -- 1.18633 1.19137 1.20026 1.21197 1.21795 Alpha virt. eigenvalues -- 1.22362 1.24808 1.26220 1.26420 1.27080 Alpha virt. eigenvalues -- 1.27621 1.27910 1.29339 1.29958 1.30866 Alpha virt. eigenvalues -- 1.31181 1.32067 1.32318 1.33249 1.33544 Alpha virt. eigenvalues -- 1.35530 1.35939 1.37527 1.37796 1.38456 Alpha virt. eigenvalues -- 1.39623 1.40434 1.41554 1.42084 1.44161 Alpha virt. eigenvalues -- 1.44746 1.45287 1.47173 1.47487 1.47894 Alpha virt. eigenvalues -- 1.48823 1.49844 1.51119 1.52473 1.52786 Alpha virt. eigenvalues -- 1.53011 1.55674 1.56442 1.57186 1.58129 Alpha virt. eigenvalues -- 1.58926 1.60305 1.60939 1.62024 1.63300 Alpha virt. eigenvalues -- 1.63727 1.64749 1.66478 1.67884 1.68564 Alpha virt. eigenvalues -- 1.70062 1.71649 1.74185 1.75308 1.75524 Alpha virt. eigenvalues -- 1.76563 1.79474 1.82146 1.83148 1.87468 Alpha virt. eigenvalues -- 1.89549 1.90003 1.92235 1.95467 2.00202 Alpha virt. eigenvalues -- 2.02775 2.05503 2.13767 2.16243 2.20270 Alpha virt. eigenvalues -- 2.22595 2.26181 2.27666 2.29646 2.33259 Alpha virt. eigenvalues -- 2.35235 2.38348 2.41278 2.42625 2.44060 Alpha virt. eigenvalues -- 2.46317 2.47863 2.48259 2.49208 2.50674 Alpha virt. eigenvalues -- 2.52024 2.53313 2.54103 2.55885 2.57096 Alpha virt. eigenvalues -- 2.58322 2.59337 2.60838 2.61120 2.62250 Alpha virt. eigenvalues -- 2.62984 2.63757 2.66044 2.66954 2.67237 Alpha virt. eigenvalues -- 2.68999 2.70551 2.71293 2.71810 2.73149 Alpha virt. eigenvalues -- 2.74990 2.76486 2.76791 2.77843 2.78793 Alpha virt. eigenvalues -- 2.80143 2.81236 2.81848 2.82083 2.82865 Alpha virt. eigenvalues -- 2.84094 2.85185 2.85957 2.87187 2.87559 Alpha virt. eigenvalues -- 2.88876 2.89684 2.91457 2.93168 2.93675 Alpha virt. eigenvalues -- 2.95130 2.96525 2.96710 2.98375 2.98996 Alpha virt. eigenvalues -- 2.99426 3.01071 3.01557 3.02403 3.03181 Alpha virt. eigenvalues -- 3.04377 3.05332 3.06166 3.07076 3.07880 Alpha virt. eigenvalues -- 3.08409 3.08963 3.09270 3.10855 3.11260 Alpha virt. eigenvalues -- 3.11921 3.13250 3.13709 3.14112 3.14964 Alpha virt. eigenvalues -- 3.15983 3.16397 3.17337 3.19166 3.19363 Alpha virt. eigenvalues -- 3.19791 3.20718 3.21314 3.21911 3.22885 Alpha virt. eigenvalues -- 3.23834 3.24968 3.26281 3.26554 3.27800 Alpha virt. eigenvalues -- 3.28754 3.29964 3.30228 3.32170 3.32696 Alpha virt. eigenvalues -- 3.33714 3.34459 3.35599 3.36599 3.38403 Alpha virt. eigenvalues -- 3.39525 3.40090 3.41043 3.41813 3.42486 Alpha virt. eigenvalues -- 3.44787 3.44991 3.46200 3.46598 3.47245 Alpha virt. eigenvalues -- 3.47809 3.48994 3.50146 3.50741 3.51476 Alpha virt. eigenvalues -- 3.51560 3.51912 3.52544 3.53273 3.53955 Alpha virt. eigenvalues -- 3.55281 3.55965 3.57841 3.58494 3.59832 Alpha virt. eigenvalues -- 3.60376 3.61096 3.61979 3.62437 3.63808 Alpha virt. eigenvalues -- 3.64579 3.65918 3.66170 3.67044 3.68293 Alpha virt. eigenvalues -- 3.68892 3.69750 3.70228 3.71979 3.72677 Alpha virt. eigenvalues -- 3.73232 3.74302 3.74991 3.77180 3.77622 Alpha virt. eigenvalues -- 3.78267 3.78951 3.79728 3.80516 3.80979 Alpha virt. eigenvalues -- 3.81634 3.83723 3.83990 3.85244 3.86916 Alpha virt. eigenvalues -- 3.88442 3.89605 3.90144 3.91986 3.93523 Alpha virt. eigenvalues -- 3.94075 3.94762 3.95956 3.97293 3.98171 Alpha virt. eigenvalues -- 3.99629 4.00217 4.00706 4.01505 4.02369 Alpha virt. eigenvalues -- 4.03170 4.04192 4.05964 4.07148 4.08305 Alpha virt. eigenvalues -- 4.08471 4.08762 4.09249 4.10321 4.11992 Alpha virt. eigenvalues -- 4.12155 4.12966 4.13793 4.14215 4.15033 Alpha virt. eigenvalues -- 4.15464 4.16186 4.17473 4.17902 4.18252 Alpha virt. eigenvalues -- 4.20165 4.20414 4.21691 4.21985 4.23551 Alpha virt. eigenvalues -- 4.24146 4.24916 4.25679 4.27342 4.28728 Alpha virt. eigenvalues -- 4.29263 4.29782 4.30607 4.31233 4.32596 Alpha virt. eigenvalues -- 4.33214 4.34042 4.34706 4.36247 4.37337 Alpha virt. eigenvalues -- 4.38578 4.39342 4.42550 4.43017 4.44743 Alpha virt. eigenvalues -- 4.46933 4.48963 4.49742 4.50329 4.52386 Alpha virt. eigenvalues -- 4.53980 4.55382 4.57873 4.59114 4.60175 Alpha virt. eigenvalues -- 4.63254 4.64346 4.64740 4.66403 4.67318 Alpha virt. eigenvalues -- 4.70048 4.70148 4.71617 4.74156 4.74602 Alpha virt. eigenvalues -- 4.75016 4.75225 4.78534 4.79108 4.81244 Alpha virt. eigenvalues -- 4.82539 4.83164 4.84069 4.84671 4.86237 Alpha virt. eigenvalues -- 4.88787 4.89678 4.90623 4.91403 4.92924 Alpha virt. eigenvalues -- 4.94859 4.96830 4.97354 4.98561 4.99306 Alpha virt. eigenvalues -- 5.00447 5.01684 5.02721 5.03751 5.04064 Alpha virt. eigenvalues -- 5.06381 5.07774 5.09602 5.10213 5.12697 Alpha virt. eigenvalues -- 5.13981 5.15182 5.16103 5.18266 5.18718 Alpha virt. eigenvalues -- 5.19354 5.20295 5.21669 5.23512 5.24012 Alpha virt. eigenvalues -- 5.24783 5.26732 5.27398 5.28260 5.28776 Alpha virt. eigenvalues -- 5.32237 5.34707 5.36031 5.36268 5.37137 Alpha virt. eigenvalues -- 5.38104 5.39717 5.41806 5.44461 5.45655 Alpha virt. eigenvalues -- 5.46771 5.48535 5.49169 5.51986 5.53746 Alpha virt. eigenvalues -- 5.57457 5.58718 5.61353 5.66544 5.69158 Alpha virt. eigenvalues -- 5.73907 5.78564 5.83049 5.84489 5.89169 Alpha virt. eigenvalues -- 5.90595 5.92813 5.93414 5.94460 5.95692 Alpha virt. eigenvalues -- 5.96938 6.04737 6.06114 6.10447 6.24946 Alpha virt. eigenvalues -- 6.52571 6.67780 6.70092 6.80365 6.94496 Alpha virt. eigenvalues -- 7.06195 7.28189 7.44413 11.13865 11.69321 Alpha virt. eigenvalues -- 12.21031 12.32044 12.52484 13.01575 13.50542 Alpha virt. eigenvalues -- 13.56018 13.88467 14.09062 14.10459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076310 0.192279 -0.040605 0.002355 -0.042775 0.315137 2 C 0.192279 5.546743 0.266506 -0.036561 -0.141109 -0.044234 3 C -0.040605 0.266506 5.272534 0.288913 -0.052463 0.007537 4 C 0.002355 -0.036561 0.288913 5.153918 0.304775 -0.049401 5 C -0.042775 -0.141109 -0.052463 0.304775 5.294871 0.255421 6 C 0.315137 -0.044234 0.007537 -0.049401 0.255421 5.302551 7 H -0.043086 0.009735 -0.002469 -0.008559 -0.039354 0.403216 8 H -0.039364 0.001202 -0.000614 0.007603 -0.031441 0.403941 9 C -0.042707 0.275230 -0.051163 -0.074434 0.357299 -0.096309 10 C -0.006762 -0.058946 0.011483 0.006709 -0.064953 0.007237 11 H 0.000754 0.009007 -0.000657 0.000522 -0.009693 -0.002148 12 H -0.001237 -0.009332 0.000342 -0.000712 0.010984 -0.000222 13 H -0.001406 -0.011041 0.000917 -0.000703 -0.004196 -0.005490 14 C 0.005390 -0.052066 -0.011036 -0.005504 -0.059667 0.009872 15 H -0.000546 0.009814 0.000473 -0.000813 -0.009263 0.000260 16 H -0.000032 -0.006799 0.000902 0.001889 -0.008504 -0.000010 17 H 0.000358 -0.008588 -0.001167 0.000164 0.010329 -0.000810 18 H 0.004574 0.021668 0.004522 -0.028280 0.382049 -0.026221 19 H 0.000020 0.003027 -0.040377 0.418954 -0.049182 -0.009163 20 H -0.002028 0.006013 -0.041549 0.419808 -0.042931 0.009076 21 H -0.011768 -0.049660 0.417884 -0.040451 0.007738 -0.002239 22 H 0.012018 -0.048583 0.422279 -0.041465 0.010056 -0.002678 23 C -0.059891 0.288503 -0.070185 0.008499 0.007490 0.013621 24 H -0.010760 -0.031517 0.010342 -0.000730 0.000314 0.000924 25 H 0.011889 -0.039286 -0.011489 0.000440 0.000209 -0.000432 26 H -0.008063 -0.032317 -0.007795 0.000023 -0.000999 0.000105 27 O 0.323051 -0.059814 0.003216 -0.000691 0.011801 -0.076463 28 H -0.037845 0.014722 -0.001219 0.000235 -0.000968 -0.000874 29 H 0.464347 -0.087803 0.002399 -0.004812 0.011787 -0.059893 7 8 9 10 11 12 1 C -0.043086 -0.039364 -0.042707 -0.006762 0.000754 -0.001237 2 C 0.009735 0.001202 0.275230 -0.058946 0.009007 -0.009332 3 C -0.002469 -0.000614 -0.051163 0.011483 -0.000657 0.000342 4 C -0.008559 0.007603 -0.074434 0.006709 0.000522 -0.000712 5 C -0.039354 -0.031441 0.357299 -0.064953 -0.009693 0.010984 6 C 0.403216 0.403941 -0.096309 0.007237 -0.002148 -0.000222 7 H 0.551285 -0.025143 0.010705 0.000015 -0.000112 0.000049 8 H -0.025143 0.533795 -0.002716 -0.006122 0.001163 0.000049 9 C 0.010705 -0.002716 5.269036 0.316806 -0.039824 -0.032444 10 C 0.000015 -0.006122 0.316806 5.157453 0.403208 0.401083 11 H -0.000112 0.001163 -0.039824 0.403208 0.562953 -0.032806 12 H 0.000049 0.000049 -0.032444 0.401083 -0.032806 0.556684 13 H 0.000380 -0.000138 -0.035943 0.398190 -0.024630 -0.029883 14 C -0.000201 -0.000382 0.307259 -0.095971 -0.011728 -0.009320 15 H -0.000004 -0.000009 -0.033854 -0.007398 0.002969 -0.000830 16 H -0.000033 -0.000017 -0.042846 0.009016 0.000004 0.000127 17 H 0.000031 0.000015 -0.036035 -0.009660 -0.000377 0.002614 18 H -0.000971 -0.005990 -0.045049 -0.002422 0.002469 -0.000312 19 H 0.003545 0.000410 0.010473 -0.000288 -0.000005 0.000029 20 H 0.000227 -0.000370 -0.002903 -0.000193 -0.000031 0.000016 21 H -0.000030 0.000064 0.012532 -0.000300 0.000032 -0.000005 22 H 0.000106 0.000090 -0.003938 -0.000195 0.000022 -0.000017 23 C -0.000511 -0.000844 -0.071801 -0.003983 -0.000403 0.001371 24 H -0.000037 -0.000025 -0.008678 0.002066 0.000061 -0.000441 25 H 0.000021 0.000036 -0.010893 -0.000944 -0.000100 0.000226 26 H -0.000036 -0.000002 0.010536 -0.000114 0.000041 -0.000136 27 O 0.004075 0.001239 -0.005777 -0.017686 0.000772 -0.001441 28 H 0.000524 0.002468 0.000473 0.000307 -0.000060 0.000053 29 H -0.008360 0.005286 0.012790 -0.000333 0.000121 -0.000110 13 14 15 16 17 18 1 C -0.001406 0.005390 -0.000546 -0.000032 0.000358 0.004574 2 C -0.011041 -0.052066 0.009814 -0.006799 -0.008588 0.021668 3 C 0.000917 -0.011036 0.000473 0.000902 -0.001167 0.004522 4 C -0.000703 -0.005504 -0.000813 0.001889 0.000164 -0.028280 5 C -0.004196 -0.059667 -0.009263 -0.008504 0.010329 0.382049 6 C -0.005490 0.009872 0.000260 -0.000010 -0.000810 -0.026221 7 H 0.000380 -0.000201 -0.000004 -0.000033 0.000031 -0.000971 8 H -0.000138 -0.000382 -0.000009 -0.000017 0.000015 -0.005990 9 C -0.035943 0.307259 -0.033854 -0.042846 -0.036035 -0.045049 10 C 0.398190 -0.095971 -0.007398 0.009016 -0.009660 -0.002422 11 H -0.024630 -0.011728 0.002969 0.000004 -0.000377 0.002469 12 H -0.029883 -0.009320 -0.000830 0.000127 0.002614 -0.000312 13 H 0.532923 0.007022 0.000224 -0.000423 0.000133 -0.000904 14 C 0.007022 5.146892 0.400529 0.417619 0.403626 -0.002221 15 H 0.000224 0.400529 0.547020 -0.029930 -0.028850 0.002460 16 H -0.000423 0.417619 -0.029930 0.562646 -0.033668 0.000067 17 H 0.000133 0.403626 -0.028850 -0.033668 0.551470 -0.000354 18 H -0.000904 -0.002221 0.002460 0.000067 -0.000354 0.563555 19 H 0.000001 0.000129 -0.000056 0.000147 0.000043 -0.000231 20 H 0.000004 -0.002163 0.000450 -0.002911 0.000147 -0.005231 21 H 0.000017 0.000161 0.000044 0.000310 -0.000083 -0.000210 22 H 0.000053 -0.002957 0.000186 -0.003773 0.000525 -0.000432 23 C -0.003314 -0.001064 -0.000187 -0.000317 0.000213 -0.000076 24 H 0.000046 -0.001045 -0.000056 0.000018 0.000295 -0.000007 25 H -0.000045 0.001057 -0.000021 0.000138 -0.000352 -0.000006 26 H -0.000108 -0.000173 0.000039 -0.000054 -0.000158 0.000034 27 O 0.031065 -0.000433 0.000009 -0.000007 0.000004 -0.000324 28 H -0.001333 0.000063 -0.000003 -0.000001 0.000002 0.000005 29 H 0.001748 -0.000693 0.000034 -0.000035 -0.000006 -0.000275 19 20 21 22 23 24 1 C 0.000020 -0.002028 -0.011768 0.012018 -0.059891 -0.010760 2 C 0.003027 0.006013 -0.049660 -0.048583 0.288503 -0.031517 3 C -0.040377 -0.041549 0.417884 0.422279 -0.070185 0.010342 4 C 0.418954 0.419808 -0.040451 -0.041465 0.008499 -0.000730 5 C -0.049182 -0.042931 0.007738 0.010056 0.007490 0.000314 6 C -0.009163 0.009076 -0.002239 -0.002678 0.013621 0.000924 7 H 0.003545 0.000227 -0.000030 0.000106 -0.000511 -0.000037 8 H 0.000410 -0.000370 0.000064 0.000090 -0.000844 -0.000025 9 C 0.010473 -0.002903 0.012532 -0.003938 -0.071801 -0.008678 10 C -0.000288 -0.000193 -0.000300 -0.000195 -0.003983 0.002066 11 H -0.000005 -0.000031 0.000032 0.000022 -0.000403 0.000061 12 H 0.000029 0.000016 -0.000005 -0.000017 0.001371 -0.000441 13 H 0.000001 0.000004 0.000017 0.000053 -0.003314 0.000046 14 C 0.000129 -0.002163 0.000161 -0.002957 -0.001064 -0.001045 15 H -0.000056 0.000450 0.000044 0.000186 -0.000187 -0.000056 16 H 0.000147 -0.002911 0.000310 -0.003773 -0.000317 0.000018 17 H 0.000043 0.000147 -0.000083 0.000525 0.000213 0.000295 18 H -0.000231 -0.005231 -0.000210 -0.000432 -0.000076 -0.000007 19 H 0.556687 -0.028999 -0.009363 0.004572 -0.000326 0.000029 20 H -0.028999 0.556573 0.004278 -0.013376 -0.000413 0.000027 21 H -0.009363 0.004278 0.547479 -0.028742 -0.002950 -0.000343 22 H 0.004572 -0.013376 -0.028742 0.547437 -0.009823 0.000021 23 C -0.000326 -0.000413 -0.002950 -0.009823 5.068167 0.404189 24 H 0.000029 0.000027 -0.000343 0.000021 0.404189 0.530536 25 H 0.000001 -0.000109 -0.000220 0.003174 0.409720 -0.032587 26 H -0.000033 0.000001 0.002125 -0.000401 0.402556 -0.025842 27 O -0.000008 0.000025 0.000030 -0.000192 0.002605 0.009147 28 H -0.000004 -0.000008 -0.000079 0.000044 -0.000216 -0.000967 29 H 0.000191 0.000056 0.006954 0.000690 -0.007331 0.000430 25 26 27 28 29 1 C 0.011889 -0.008063 0.323051 -0.037845 0.464347 2 C -0.039286 -0.032317 -0.059814 0.014722 -0.087803 3 C -0.011489 -0.007795 0.003216 -0.001219 0.002399 4 C 0.000440 0.000023 -0.000691 0.000235 -0.004812 5 C 0.000209 -0.000999 0.011801 -0.000968 0.011787 6 C -0.000432 0.000105 -0.076463 -0.000874 -0.059893 7 H 0.000021 -0.000036 0.004075 0.000524 -0.008360 8 H 0.000036 -0.000002 0.001239 0.002468 0.005286 9 C -0.010893 0.010536 -0.005777 0.000473 0.012790 10 C -0.000944 -0.000114 -0.017686 0.000307 -0.000333 11 H -0.000100 0.000041 0.000772 -0.000060 0.000121 12 H 0.000226 -0.000136 -0.001441 0.000053 -0.000110 13 H -0.000045 -0.000108 0.031065 -0.001333 0.001748 14 C 0.001057 -0.000173 -0.000433 0.000063 -0.000693 15 H -0.000021 0.000039 0.000009 -0.000003 0.000034 16 H 0.000138 -0.000054 -0.000007 -0.000001 -0.000035 17 H -0.000352 -0.000158 0.000004 0.000002 -0.000006 18 H -0.000006 0.000034 -0.000324 0.000005 -0.000275 19 H 0.000001 -0.000033 -0.000008 -0.000004 0.000191 20 H -0.000109 0.000001 0.000025 -0.000008 0.000056 21 H -0.000220 0.002125 0.000030 -0.000079 0.006954 22 H 0.003174 -0.000401 -0.000192 0.000044 0.000690 23 C 0.409720 0.402556 0.002605 -0.000216 -0.007331 24 H -0.032587 -0.025842 0.009147 -0.000967 0.000430 25 H 0.565815 -0.029206 0.000467 0.000046 -0.000368 26 H -0.029206 0.546663 0.000838 -0.000121 0.001457 27 O 0.000467 0.000838 7.880355 0.315070 -0.036912 28 H 0.000046 -0.000121 0.315070 0.464521 -0.009047 29 H -0.000368 0.001457 -0.036912 -0.009047 0.553663 Mulliken charges: 1 1 C -0.059606 2 C 0.073206 3 C -0.377462 4 C -0.321690 5 C -0.107626 6 C -0.352309 7 H 0.144990 8 H 0.155816 9 C 0.054174 10 C -0.437304 11 H 0.138474 12 H 0.145622 13 H 0.146835 14 C -0.442995 15 H 0.147309 16 H 0.136475 17 H 0.150137 18 H 0.138110 19 H 0.139774 20 H 0.146514 21 H 0.146793 22 H 0.155297 23 C -0.373300 24 H 0.154586 25 H 0.132818 26 H 0.141139 27 O -0.384020 28 H 0.254215 29 H 0.154026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.094420 2 C 0.073206 3 C -0.075372 4 C -0.035403 5 C 0.030484 6 C -0.051503 9 C 0.054174 10 C -0.006373 14 C -0.009073 23 C 0.055244 27 O -0.129805 Electronic spatial extent (au): = 1509.6615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1361 Y= 1.4160 Z= -0.1785 Tot= 1.4336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.1767 YY= -70.5832 ZZ= -70.7042 XY= -4.0987 XZ= 1.1646 YZ= -0.3740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6447 YY= -0.7618 ZZ= -0.8828 XY= -4.0987 XZ= 1.1646 YZ= -0.3740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.7967 YYY= 1.3175 ZZZ= -2.2301 XYY= -6.2759 XXY= 11.7693 XXZ= -5.9857 XZZ= -4.1424 YZZ= 1.2418 YYZ= 1.0272 XYZ= 0.2295 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -725.1679 YYYY= -673.1639 ZZZZ= -590.2178 XXXY= -29.8867 XXXZ= 26.0076 YYYX= -1.4695 YYYZ= -1.1060 ZZZX= -2.8389 ZZZY= 0.1691 XXYY= -249.5956 XXZZ= -223.6686 YYZZ= -217.5473 XXYZ= -3.4299 YYXZ= 0.3551 ZZXY= -4.3766 N-N= 7.210881869785D+02 E-N=-2.527020126948D+03 KE= 4.642235629860D+02 B after Tr= 0.000051 -0.009130 -0.014512 Rot= 0.999998 0.001693 0.000541 -0.000026 Ang= 0.20 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 O,1,B26,2,A25,3,D24,0 H,27,B27,1,A26,2,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.54351574 B2=1.54356632 B3=1.55237856 B4=1.5385437 B5=1.53708969 B6=1.0901667 B7=1.08963575 B8=1.55973788 B9=1.52864004 B10=1.09237629 B11=1.09176106 B12=1.08449275 B13=1.52920907 B14=1.09183279 B15=1.08717785 B16=1.09150692 B17=1.08968428 B18=1.08955816 B19=1.08870337 B20=1.09043274 B21=1.0893464 B22=1.51195842 B23=1.08914347 B24=1.09155019 B25=1.09198371 B26=1.42113503 B27=0.95988105 B28=1.09461204 A1=104.38746788 A2=104.01309169 A3=102.63122934 A4=106.66308687 A5=111.94113844 A6=111.7668998 A7=103.09368163 A8=114.89483501 A9=109.60840204 A10=109.86443288 A11=113.6418284 A12=113.62378264 A13=109.73349126 A14=113.99579257 A15=110.12212099 A16=114.32523355 A17=112.54966612 A18=111.51578261 A19=111.22049157 A20=110.30405681 A21=114.0043023 A22=111.09217281 A23=110.72791828 A24=110.53302773 A25=110.67500929 A26=108.39011158 A27=109.21171298 D1=-71.57226696 D2=-0.33509756 D3=72.07050614 D4=51.49681914 D5=172.7077897 D6=-31.96880142 D7=-65.67847252 D8=171.28417243 D9=-70.88701378 D10=49.21912362 D11=170.87216269 D12=-174.7989324 D13=-53.9385099 D14=67.32928058 D15=-160.93163317 D16=119.48393228 D17=-120.06470078 D18=50.12128761 D19=168.61103156 D20=-160.6693898 D21=60.46488717 D22=-178.3240981 D23=-58.87105969 D24=-164.36658316 D25=177.48085021 D26=-45.15586476 1\1\GINC-COMPUTE-0-43\FOpt\RM062X\CC-pVTZ\C10H18O1\ZDANOVSKAIA\25-May- 2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\3. Isoborneol Opt +Vib (C10H18O)\\0,1\C,-0.0063279449,0.0038677249,0.0255463081\C,-0.004 8802583,0.0165376834,1.569009365\C,1.4903728111,-0.0083281884,1.951366 4175\C,1.9455932881,-1.4490351309,1.5949719299\C,0.6531092387,-2.08674 10179,1.0565177617\C,0.3909960858,-1.4561319064,-0.3205347315\H,1.2667 681196,-1.5117139932,-0.9673711876\H,-0.4378283642,-1.9408014618,-0.83 57546087\C,-0.4412029124,-1.4355901265,1.9346999819\C,-1.869140663,-1. 7999871419,1.5285608916\H,-2.0322000014,-2.8692510271,1.6814410951\H,- 2.5820854981,-1.2667931291,2.1605071071\H,-2.1050830385,-1.5526959644, 0.4993365313\C,-0.3084086318,-1.7587871721,3.4234544074\H,-0.540641016 3,-2.8118806293,3.5942207263\H,0.6815798449,-1.5686692963,3.8305584241 \H,-1.0245977414,-1.1711299123,4.0006194236\H,0.6583891324,-3.17640238 46,1.0518219757\H,2.7372325044,-1.4639606571,0.8464924283\H,2.32111290 78,-1.9770513135,2.469877043\H,2.0486428071,0.7569960394,1.4113136478\ H,1.6124178898,0.1999119202,3.0136359864\C,-0.7885169483,1.158529385,2 .1754636082\H,-1.8355884502,1.1165935161,1.8786199437\H,-0.7275976303, 1.1332164893,3.2650185226\H,-0.3890072813,2.1178718669,1.8400795611\O, -1.2802855109,0.3819705613,-0.4781352714\H,-1.2333194331,0.401536638,- 1.4366669495\H,0.7358441265,0.7199884312,-0.3412332952\\Version=EM64L- G09RevD.01\State=1-A\HF=-467.0828604\RMSD=7.798e-09\RMSF=1.165e-05\Dip ole=0.4043632,-0.1157369,-0.3758157\Quadrupole=-2.2428282,-1.309577,3. 5524052,1.0049021,-0.2366645,-0.6986234\PG=C01 [X(C10H18O1)]\\@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 21 hours 53 minutes 30.2 seconds. File lengths (MBytes): RWF= 208 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 16:43:49 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-5066/567382/Gau-28575.chk" ------------------------------- 3. Isoborneol Opt+Vib (C10H18O) ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.004938123,-0.0006048062,0.0230497583 C,0,-0.0034904364,0.0120651523,1.5665128152 C,0,1.491762633,-0.0128007195,1.9488698678 C,0,1.94698311,-1.453507662,1.5924753801 C,0,0.6544990606,-2.091213549,1.0540212119 C,0,0.3923859077,-1.4606044375,-0.3230312812 H,0,1.2681579415,-1.5161865243,-0.9698677373 H,0,-0.4364385423,-1.9452739929,-0.8382511585 C,0,-0.4398130905,-1.4400626576,1.9322034322 C,0,-1.8677508411,-1.804459673,1.5260643419 H,0,-2.0308101795,-2.8737235582,1.6789445454 H,0,-2.5806956762,-1.2712656602,2.1580105573 H,0,-2.1036932166,-1.5571684955,0.4968399815 C,0,-0.3070188099,-1.7632597032,3.4209578576 H,0,-0.5392511944,-2.8163531604,3.5917241765 H,0,0.6829696668,-1.5731418274,3.8280618743 H,0,-1.0232079195,-1.1756024434,3.9981228738 H,0,0.6597789543,-3.1808749157,1.0493254259 H,0,2.7386223263,-1.4684331882,0.8439958785 H,0,2.3225027297,-1.9815238446,2.4673804933 H,0,2.050032629,0.7525235083,1.4088170981 H,0,1.6138077116,0.1954393892,3.0111394366 C,0,-0.7871271264,1.1540568539,2.1729670585 H,0,-1.8341986283,1.112120985,1.876123394 H,0,-0.7262078084,1.1287439582,3.2625219729 H,0,-0.3876174594,2.1133993358,1.8375830114 O,0,-1.278895689,0.3774980302,-0.4806318212 H,0,-1.2319296112,0.3970641069,-1.4391634992 H,0,0.7372339484,0.7155159001,-0.343729845 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5435 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5522 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.4211 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5436 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.5597 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.512 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5524 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(3,22) 1.0893 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5385 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.0887 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5371 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.5468 calculate D2E/DX2 analytically ! ! R16 R(5,18) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5286 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.5292 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.0924 calculate D2E/DX2 analytically ! ! R22 R(10,12) 1.0918 calculate D2E/DX2 analytically ! ! R23 R(10,13) 1.0845 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.0918 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.0872 calculate D2E/DX2 analytically ! ! R26 R(14,17) 1.0915 calculate D2E/DX2 analytically ! ! R27 R(23,24) 1.0891 calculate D2E/DX2 analytically ! ! R28 R(23,25) 1.0916 calculate D2E/DX2 analytically ! ! R29 R(23,26) 1.092 calculate D2E/DX2 analytically ! ! R30 R(27,28) 0.9599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3229 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 110.675 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 109.2117 calculate D2E/DX2 analytically ! ! A4 A(6,1,27) 113.6221 calculate D2E/DX2 analytically ! ! A5 A(6,1,29) 111.5371 calculate D2E/DX2 analytically ! ! A6 A(27,1,29) 108.3599 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 104.3875 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 103.0937 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 114.0043 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 101.4148 calculate D2E/DX2 analytically ! ! A11 A(3,2,23) 114.5117 calculate D2E/DX2 analytically ! ! A12 A(9,2,23) 117.6563 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 104.0131 calculate D2E/DX2 analytically ! ! A14 A(2,3,21) 111.2205 calculate D2E/DX2 analytically ! ! A15 A(2,3,22) 110.3041 calculate D2E/DX2 analytically ! ! A16 A(4,3,21) 112.801 calculate D2E/DX2 analytically ! ! A17 A(4,3,22) 111.6188 calculate D2E/DX2 analytically ! ! A18 A(21,3,22) 106.9435 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 102.6312 calculate D2E/DX2 analytically ! ! A20 A(3,4,19) 112.5497 calculate D2E/DX2 analytically ! ! A21 A(3,4,20) 111.5158 calculate D2E/DX2 analytically ! ! A22 A(5,4,19) 111.3628 calculate D2E/DX2 analytically ! ! A23 A(5,4,20) 111.7147 calculate D2E/DX2 analytically ! ! A24 A(19,4,20) 107.1455 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 106.6631 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 102.7757 calculate D2E/DX2 analytically ! ! A27 A(4,5,18) 114.3252 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 102.4317 calculate D2E/DX2 analytically ! ! A29 A(6,5,18) 114.0302 calculate D2E/DX2 analytically ! ! A30 A(9,5,18) 115.2659 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 103.2852 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 112.6989 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.2144 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 111.9411 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 111.7669 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 107.9281 calculate D2E/DX2 analytically ! ! A37 A(2,9,5) 93.4916 calculate D2E/DX2 analytically ! ! A38 A(2,9,10) 114.8948 calculate D2E/DX2 analytically ! ! A39 A(2,9,14) 113.6238 calculate D2E/DX2 analytically ! ! A40 A(5,9,10) 114.1835 calculate D2E/DX2 analytically ! ! A41 A(5,9,14) 113.7223 calculate D2E/DX2 analytically ! ! A42 A(10,9,14) 106.8217 calculate D2E/DX2 analytically ! ! A43 A(9,10,11) 109.6084 calculate D2E/DX2 analytically ! ! A44 A(9,10,12) 109.8644 calculate D2E/DX2 analytically ! ! A45 A(9,10,13) 113.6418 calculate D2E/DX2 analytically ! ! A46 A(11,10,12) 107.4312 calculate D2E/DX2 analytically ! ! A47 A(11,10,13) 108.8774 calculate D2E/DX2 analytically ! ! A48 A(12,10,13) 107.2114 calculate D2E/DX2 analytically ! ! A49 A(9,14,15) 109.7335 calculate D2E/DX2 analytically ! ! A50 A(9,14,16) 113.9958 calculate D2E/DX2 analytically ! ! A51 A(9,14,17) 110.1221 calculate D2E/DX2 analytically ! ! A52 A(15,14,16) 107.6852 calculate D2E/DX2 analytically ! ! A53 A(15,14,17) 107.2789 calculate D2E/DX2 analytically ! ! A54 A(16,14,17) 107.7783 calculate D2E/DX2 analytically ! ! A55 A(2,23,24) 111.0922 calculate D2E/DX2 analytically ! ! A56 A(2,23,25) 110.7279 calculate D2E/DX2 analytically ! ! A57 A(2,23,26) 110.533 calculate D2E/DX2 analytically ! ! A58 A(24,23,25) 108.9541 calculate D2E/DX2 analytically ! ! A59 A(24,23,26) 107.5683 calculate D2E/DX2 analytically ! ! A60 A(25,23,26) 107.85 calculate D2E/DX2 analytically ! ! A61 A(1,27,28) 108.3901 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 73.662 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -31.9688 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,23) -160.6694 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,3) -164.3666 calculate D2E/DX2 analytically ! ! D5 D(27,1,2,9) 90.0027 calculate D2E/DX2 analytically ! ! D6 D(27,1,2,23) -38.6979 calculate D2E/DX2 analytically ! ! D7 D(29,1,2,3) -45.1559 calculate D2E/DX2 analytically ! ! D8 D(29,1,2,9) -150.7866 calculate D2E/DX2 analytically ! ! D9 D(29,1,2,23) 80.5128 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -3.1662 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -124.1588 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) 115.8985 calculate D2E/DX2 analytically ! ! D13 D(27,1,6,5) -123.1387 calculate D2E/DX2 analytically ! ! D14 D(27,1,6,7) 115.8686 calculate D2E/DX2 analytically ! ! D15 D(27,1,6,8) -4.074 calculate D2E/DX2 analytically ! ! D16 D(29,1,6,5) 114.0277 calculate D2E/DX2 analytically ! ! D17 D(29,1,6,7) -6.965 calculate D2E/DX2 analytically ! ! D18 D(29,1,6,8) -126.9076 calculate D2E/DX2 analytically ! ! D19 D(2,1,27,28) 177.4809 calculate D2E/DX2 analytically ! ! D20 D(6,1,27,28) -66.8058 calculate D2E/DX2 analytically ! ! D21 D(29,1,27,28) 57.7573 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -71.5723 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,21) 50.1213 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,22) 168.611 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,4) 35.3091 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,21) 157.0027 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,22) -84.5076 calculate D2E/DX2 analytically ! ! D28 D(23,2,3,4) 163.0796 calculate D2E/DX2 analytically ! ! D29 D(23,2,3,21) -75.2269 calculate D2E/DX2 analytically ! ! D30 D(23,2,3,22) 43.2629 calculate D2E/DX2 analytically ! ! D31 D(1,2,9,5) 53.0579 calculate D2E/DX2 analytically ! ! D32 D(1,2,9,10) -65.6785 calculate D2E/DX2 analytically ! ! D33 D(1,2,9,14) 170.8722 calculate D2E/DX2 analytically ! ! D34 D(3,2,9,5) -54.8339 calculate D2E/DX2 analytically ! ! D35 D(3,2,9,10) -173.5702 calculate D2E/DX2 analytically ! ! D36 D(3,2,9,14) 62.9804 calculate D2E/DX2 analytically ! ! D37 D(23,2,9,5) 179.4583 calculate D2E/DX2 analytically ! ! D38 D(23,2,9,10) 60.722 calculate D2E/DX2 analytically ! ! D39 D(23,2,9,14) -62.7274 calculate D2E/DX2 analytically ! ! D40 D(1,2,23,24) 60.4649 calculate D2E/DX2 analytically ! ! D41 D(1,2,23,25) -178.3241 calculate D2E/DX2 analytically ! ! D42 D(1,2,23,26) -58.8711 calculate D2E/DX2 analytically ! ! D43 D(3,2,23,24) -179.4029 calculate D2E/DX2 analytically ! ! D44 D(3,2,23,25) -58.1918 calculate D2E/DX2 analytically ! ! D45 D(3,2,23,26) 61.2612 calculate D2E/DX2 analytically ! ! D46 D(9,2,23,24) -60.4219 calculate D2E/DX2 analytically ! ! D47 D(9,2,23,25) 60.7891 calculate D2E/DX2 analytically ! ! D48 D(9,2,23,26) -179.7579 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,5) -0.3351 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,19) 119.4839 calculate D2E/DX2 analytically ! ! D51 D(2,3,4,20) -120.0647 calculate D2E/DX2 analytically ! ! D52 D(21,3,4,5) -120.9722 calculate D2E/DX2 analytically ! ! D53 D(21,3,4,19) -1.1532 calculate D2E/DX2 analytically ! ! D54 D(21,3,4,20) 119.2982 calculate D2E/DX2 analytically ! ! D55 D(22,3,4,5) 118.5866 calculate D2E/DX2 analytically ! ! D56 D(22,3,4,19) -121.5944 calculate D2E/DX2 analytically ! ! D57 D(22,3,4,20) -1.143 calculate D2E/DX2 analytically ! ! D58 D(3,4,5,6) 72.0705 calculate D2E/DX2 analytically ! ! D59 D(3,4,5,9) -35.2841 calculate D2E/DX2 analytically ! ! D60 D(3,4,5,18) -160.9316 calculate D2E/DX2 analytically ! ! D61 D(19,4,5,6) -48.5697 calculate D2E/DX2 analytically ! ! D62 D(19,4,5,9) -155.9243 calculate D2E/DX2 analytically ! ! D63 D(19,4,5,18) 78.4282 calculate D2E/DX2 analytically ! ! D64 D(20,4,5,6) -168.3383 calculate D2E/DX2 analytically ! ! D65 D(20,4,5,9) 84.3071 calculate D2E/DX2 analytically ! ! D66 D(20,4,5,18) -41.3404 calculate D2E/DX2 analytically ! ! D67 D(4,5,6,1) -70.0085 calculate D2E/DX2 analytically ! ! D68 D(4,5,6,7) 51.4968 calculate D2E/DX2 analytically ! ! D69 D(4,5,6,8) 172.7078 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,1) 37.5905 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,7) 159.0958 calculate D2E/DX2 analytically ! ! D72 D(9,5,6,8) -79.6932 calculate D2E/DX2 analytically ! ! D73 D(18,5,6,1) 162.8184 calculate D2E/DX2 analytically ! ! D74 D(18,5,6,7) -75.6762 calculate D2E/DX2 analytically ! ! D75 D(18,5,6,8) 45.5347 calculate D2E/DX2 analytically ! ! D76 D(4,5,9,2) 55.4323 calculate D2E/DX2 analytically ! ! D77 D(4,5,9,10) 174.7539 calculate D2E/DX2 analytically ! ! D78 D(4,5,9,14) -62.2999 calculate D2E/DX2 analytically ! ! D79 D(6,5,9,2) -55.1203 calculate D2E/DX2 analytically ! ! D80 D(6,5,9,10) 64.2012 calculate D2E/DX2 analytically ! ! D81 D(6,5,9,14) -172.8526 calculate D2E/DX2 analytically ! ! D82 D(18,5,9,2) -179.5331 calculate D2E/DX2 analytically ! ! D83 D(18,5,9,10) -60.2115 calculate D2E/DX2 analytically ! ! D84 D(18,5,9,14) 62.7347 calculate D2E/DX2 analytically ! ! D85 D(2,9,10,11) 171.2842 calculate D2E/DX2 analytically ! ! D86 D(2,9,10,12) -70.887 calculate D2E/DX2 analytically ! ! D87 D(2,9,10,13) 49.2191 calculate D2E/DX2 analytically ! ! D88 D(5,9,10,11) 64.9044 calculate D2E/DX2 analytically ! ! D89 D(5,9,10,12) -177.2668 calculate D2E/DX2 analytically ! ! D90 D(5,9,10,13) -57.1607 calculate D2E/DX2 analytically ! ! D91 D(14,9,10,11) -61.7146 calculate D2E/DX2 analytically ! ! D92 D(14,9,10,12) 56.1142 calculate D2E/DX2 analytically ! ! D93 D(14,9,10,13) 176.2203 calculate D2E/DX2 analytically ! ! D94 D(2,9,14,15) -174.7989 calculate D2E/DX2 analytically ! ! D95 D(2,9,14,16) -53.9385 calculate D2E/DX2 analytically ! ! D96 D(2,9,14,17) 67.3293 calculate D2E/DX2 analytically ! ! D97 D(5,9,14,15) -69.4433 calculate D2E/DX2 analytically ! ! D98 D(5,9,14,16) 51.4171 calculate D2E/DX2 analytically ! ! D99 D(5,9,14,17) 172.6849 calculate D2E/DX2 analytically ! ! D100 D(10,9,14,15) 57.45 calculate D2E/DX2 analytically ! ! D101 D(10,9,14,16) 178.3104 calculate D2E/DX2 analytically ! ! D102 D(10,9,14,17) -60.4218 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 -0.004938 -0.000605 0.023050 2 6 0 -0.003490 0.012065 1.566513 3 6 0 1.491763 -0.012801 1.948870 4 6 0 1.946983 -1.453508 1.592475 5 6 0 0.654499 -2.091214 1.054021 6 6 0 0.392386 -1.460604 -0.323031 7 1 0 1.268158 -1.516187 -0.969868 8 1 0 -0.436439 -1.945274 -0.838251 9 6 0 -0.439813 -1.440063 1.932203 10 6 0 -1.867751 -1.804460 1.526064 11 1 0 -2.030810 -2.873724 1.678945 12 1 0 -2.580696 -1.271266 2.158011 13 1 0 -2.103693 -1.557168 0.496840 14 6 0 -0.307019 -1.763260 3.420958 15 1 0 -0.539251 -2.816353 3.591724 16 1 0 0.682970 -1.573142 3.828062 17 1 0 -1.023208 -1.175602 3.998123 18 1 0 0.659779 -3.180875 1.049325 19 1 0 2.738622 -1.468433 0.843996 20 1 0 2.322503 -1.981524 2.467380 21 1 0 2.050033 0.752524 1.408817 22 1 0 1.613808 0.195439 3.011139 23 6 0 -0.787127 1.154057 2.172967 24 1 0 -1.834199 1.112121 1.876123 25 1 0 -0.726208 1.128744 3.262522 26 1 0 -0.387617 2.113399 1.837583 27 8 0 -1.278896 0.377498 -0.480632 28 1 0 -1.231930 0.397064 -1.439163 29 1 0 0.737234 0.715516 -0.343730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543516 0.000000 3 C 2.439066 1.543566 0.000000 4 C 2.895517 2.439862 1.552379 0.000000 5 C 2.422479 2.262604 2.412792 1.538544 0.000000 6 C 1.552172 2.428137 2.909691 2.466980 1.537090 7 H 2.214418 3.222711 3.290775 2.651478 2.191657 8 H 2.170200 3.130736 3.901340 3.439617 2.189095 9 C 2.430231 1.559738 2.401737 2.410890 1.546842 10 C 2.997168 2.603241 3.830814 3.831419 2.582014 11 H 3.885995 3.528518 4.546016 4.224610 2.865962 12 H 3.578710 2.939183 4.267598 4.566499 3.515337 13 H 2.655587 2.831527 4.173819 4.197516 2.864137 14 C 3.839790 2.585126 2.909771 2.918873 2.575744 15 H 4.577048 3.519726 3.831957 3.469251 2.896688 16 H 4.174231 2.845824 2.572970 2.570970 2.822146 17 H 4.268337 2.891903 3.446248 3.832285 3.510097 18 H 3.407229 3.301859 3.396774 2.221644 1.089684 19 H 3.218011 3.198920 2.212300 1.089558 2.185300 20 H 3.913537 3.193150 2.198830 1.088703 2.189030 21 H 2.590455 2.188631 1.090433 2.216060 3.187512 22 H 3.404035 2.176287 1.089346 2.200600 3.159014 23 C 2.562656 1.511958 2.570042 3.822528 3.723185 24 H 2.831649 2.158118 3.511803 4.578236 4.138940 25 H 3.505687 2.155398 2.819255 4.074681 4.141492 26 H 2.812114 2.153285 2.839926 4.270043 4.402130 27 O 1.421135 2.439467 3.705585 4.249312 3.491090 28 H 1.949799 3.269767 4.366378 4.766648 3.995761 29 H 1.094612 2.166228 2.521066 3.149134 3.136604 6 7 8 9 10 6 C 0.000000 7 H 1.090167 0.000000 8 H 1.089636 1.762693 0.000000 9 C 2.403968 3.368231 2.816144 0.000000 10 C 2.940342 4.018296 2.767394 1.528640 0.000000 11 H 3.446258 4.443231 3.120948 2.156570 1.092376 12 H 3.876936 4.965610 3.745625 2.159366 1.091761 13 H 2.629054 3.677267 2.170906 2.200563 1.084493 14 C 3.820762 4.671357 4.265060 1.529209 2.455240 15 H 4.246329 5.075951 4.515975 2.158257 2.656274 16 H 4.162773 4.833820 4.813111 2.207404 3.443672 17 H 4.556041 5.481540 4.932262 2.162941 2.686966 18 H 2.216798 2.686718 2.508256 2.240313 2.917226 19 H 2.620465 2.335519 3.624685 3.359680 4.668705 20 H 3.432653 3.625308 4.305842 2.865307 4.298331 21 H 3.262672 3.378833 4.302321 3.358675 4.679844 22 H 3.918041 4.347132 4.858392 2.838367 4.280922 23 C 3.802330 4.607798 4.335466 2.628317 3.215439 24 H 4.051281 4.963092 4.320790 2.908797 2.937705 25 H 4.562036 5.374595 5.133215 2.906981 3.594731 26 H 4.248548 4.878244 4.861615 3.555105 4.199697 27 O 2.489305 3.211367 2.496577 3.135181 3.022337 28 H 2.708336 3.182955 2.545673 3.920280 3.747473 29 H 2.203372 2.377903 2.949892 3.348407 4.078278 11 12 13 14 15 11 H 0.000000 12 H 1.760611 0.000000 13 H 1.770876 1.751788 0.000000 14 C 2.690576 2.647017 3.438165 0.000000 15 H 2.426266 2.934336 3.689354 1.091833 0.000000 16 H 3.697948 3.678548 4.343131 1.087178 1.759333 17 H 3.045893 2.412661 3.684023 1.091507 1.758248 18 H 2.780294 3.921284 3.252452 2.927281 2.834491 19 H 5.041772 5.482760 4.855555 4.000448 4.484568 20 H 4.513201 4.964024 4.863570 2.805590 3.186020 21 H 5.465886 5.108880 4.839403 3.991687 4.919995 22 H 4.947499 4.524700 4.818003 2.773811 3.747484 23 C 4.244269 3.016505 3.448694 3.209162 4.223561 24 H 3.995559 2.513414 3.016647 3.603693 4.478067 25 H 4.497716 3.227866 4.093970 2.926518 3.963221 26 H 5.253251 4.045766 4.267971 4.188324 5.234736 27 O 3.974869 3.372764 2.319197 4.555194 5.227986 28 H 4.588993 4.188336 2.885673 5.398448 6.009633 29 H 4.963458 4.605938 3.733968 4.626842 5.439790 16 17 18 19 20 16 H 0.000000 17 H 1.760114 0.000000 18 H 3.210408 3.943218 0.000000 19 H 3.625096 4.917889 2.701149 0.000000 20 H 2.169400 3.766492 2.492784 1.752654 0.000000 21 H 3.623579 4.457239 4.187322 2.392870 2.944454 22 H 2.159097 3.131732 4.019749 2.954690 2.353102 23 C 3.512568 2.968879 4.706139 4.590700 4.425872 24 H 4.166154 3.224014 5.033223 5.351190 5.215208 25 H 3.099323 2.437074 5.039049 4.959803 4.427262 26 H 4.324205 3.986156 5.454148 4.856966 4.950737 27 O 5.120425 4.747288 4.331425 4.615469 5.217838 28 H 5.940725 5.664003 4.751083 4.945521 5.792474 29 H 4.758649 5.052442 4.138655 3.191533 4.205882 21 22 23 24 25 21 H 0.000000 22 H 1.751591 0.000000 23 C 2.965574 2.717714 0.000000 24 H 3.928732 3.743970 1.089143 0.000000 25 H 3.359356 2.531783 1.091550 1.774830 0.000000 26 H 2.824528 3.010234 1.091984 1.759727 1.764834 27 O 3.846092 4.537989 2.808285 2.530282 3.857594 28 H 4.359888 5.286215 3.717307 3.444584 4.785076 29 H 2.190030 3.506281 2.974854 3.420133 3.913754 26 27 28 29 26 H 0.000000 27 O 3.030157 0.000000 28 H 3.794171 0.959881 0.000000 29 H 2.824446 2.048848 2.275740 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 -1.339873 0.649765 0.199931 2 6 0 -0.187189 -0.211929 0.757823 3 6 0 0.738975 0.799041 1.466878 4 6 0 1.398271 1.585773 0.302292 5 6 0 0.778415 0.926888 -0.942202 6 6 0 -0.687234 1.386383 -1.000359 7 1 0 -0.777447 2.470409 -0.928157 8 1 0 -1.173584 1.070024 -1.922686 9 6 0 0.646429 -0.554009 -0.515300 10 6 0 -0.070500 -1.438311 -1.535479 11 1 0 0.522252 -1.496121 -2.451224 12 1 0 -0.167269 -2.452843 -1.143939 13 1 0 -1.068252 -1.093916 -1.784493 14 6 0 1.984679 -1.227536 -0.208823 15 1 0 2.553614 -1.354214 -1.132059 16 1 0 2.607891 -0.675084 0.490004 17 1 0 1.817605 -2.222336 0.208125 18 1 0 1.333836 1.097449 -1.864063 19 1 0 1.175743 2.651717 0.339449 20 1 0 2.482095 1.483549 0.314561 21 1 0 0.176474 1.441061 2.145439 22 1 0 1.481071 0.274837 2.067860 23 6 0 -0.643759 -1.361366 1.627511 24 1 0 -1.283833 -2.044170 1.070450 25 1 0 0.212536 -1.915613 2.016163 26 1 0 -1.218276 -0.992239 2.479629 27 8 0 -2.444867 -0.165936 -0.165092 28 1 0 -3.154678 0.404149 -0.469301 29 1 0 -1.670125 1.352632 0.971350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4161295 1.1781637 1.1000474 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 721.0881869785 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= 7.74D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 Initial guess from the checkpoint file: "/scratch/webmo-5066/567382/Gau-28575.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) = -467.082860419 A.U. after 1 cycles NFock= 1 Conv=0.28D-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 0.15956246D+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 1.25D+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= 3.53D+00 1.63D-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= 5.51D-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= 3.90D-04 1.52D-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= 2.21D-06 1.21D-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= 1.08D-08 7.28D-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. 49 vectors produced by pass 6 Test12= 2.58D-14 1.11D-09 XBig12= 4.71D-11 4.82D-07. 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. 7 vectors produced by pass 7 Test12= 2.58D-14 1.11D-09 XBig12= 1.73D-13 3.17D-08. 3 vectors produced by pass 8 Test12= 2.58D-14 1.11D-09 XBig12= 9.82D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 584 with 90 vectors. Isotropic polarizability for W= 0.000000 111.51 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 -- -19.61747 -10.58178 -10.53750 -10.53644 -10.53216 Alpha occ. eigenvalues -- -10.52653 -10.52619 -10.52591 -10.51675 -10.51360 Alpha occ. eigenvalues -- -10.50897 -1.14411 -0.98281 -0.85748 -0.85112 Alpha occ. eigenvalues -- -0.83043 -0.76219 -0.75552 -0.71498 -0.69066 Alpha occ. eigenvalues -- -0.62000 -0.59244 -0.58011 -0.54812 -0.54164 Alpha occ. eigenvalues -- -0.51830 -0.50000 -0.48437 -0.46455 -0.45580 Alpha occ. eigenvalues -- -0.45220 -0.44927 -0.43988 -0.43207 -0.42197 Alpha occ. eigenvalues -- -0.40018 -0.39431 -0.38195 -0.36580 -0.36004 Alpha occ. eigenvalues -- -0.35140 -0.33733 -0.33110 Alpha virt. eigenvalues -- 0.06148 0.07138 0.08419 0.09030 0.09856 Alpha virt. eigenvalues -- 0.11898 0.12132 0.13372 0.13659 0.14218 Alpha virt. eigenvalues -- 0.14464 0.15638 0.16637 0.17902 0.17982 Alpha virt. eigenvalues -- 0.18282 0.19600 0.20649 0.20970 0.21644 Alpha virt. eigenvalues -- 0.21982 0.22581 0.23225 0.24420 0.25172 Alpha virt. eigenvalues -- 0.25550 0.27233 0.28026 0.28389 0.29586 Alpha virt. eigenvalues -- 0.31215 0.32944 0.34756 0.34895 0.36762 Alpha virt. eigenvalues -- 0.37267 0.37626 0.39232 0.39580 0.40293 Alpha virt. eigenvalues -- 0.41024 0.42315 0.44287 0.44876 0.45013 Alpha virt. eigenvalues -- 0.46206 0.46896 0.47073 0.47885 0.48401 Alpha virt. eigenvalues -- 0.48563 0.49054 0.50029 0.50348 0.50482 Alpha virt. eigenvalues -- 0.50954 0.51585 0.51877 0.52178 0.52748 Alpha virt. eigenvalues -- 0.53104 0.53740 0.54369 0.54571 0.54786 Alpha virt. eigenvalues -- 0.55721 0.56407 0.57406 0.57616 0.58048 Alpha virt. eigenvalues -- 0.58349 0.60262 0.61560 0.62979 0.63974 Alpha virt. eigenvalues -- 0.65595 0.66527 0.68614 0.69769 0.72129 Alpha virt. eigenvalues -- 0.72997 0.73857 0.75964 0.77573 0.79692 Alpha virt. eigenvalues -- 0.80243 0.81492 0.83120 0.85707 0.85915 Alpha virt. eigenvalues -- 0.87286 0.88120 0.90354 0.91237 0.92776 Alpha virt. eigenvalues -- 0.93878 0.94574 0.95145 0.96620 0.97410 Alpha virt. eigenvalues -- 0.98068 0.98977 0.99835 1.00839 1.02658 Alpha virt. eigenvalues -- 1.03058 1.03550 1.05322 1.05553 1.06118 Alpha virt. eigenvalues -- 1.06747 1.07272 1.07396 1.09176 1.10446 Alpha virt. eigenvalues -- 1.11485 1.12449 1.12792 1.13511 1.13923 Alpha virt. eigenvalues -- 1.15130 1.15451 1.16388 1.17262 1.18186 Alpha virt. eigenvalues -- 1.18633 1.19137 1.20026 1.21197 1.21795 Alpha virt. eigenvalues -- 1.22362 1.24808 1.26220 1.26420 1.27080 Alpha virt. eigenvalues -- 1.27621 1.27910 1.29339 1.29958 1.30866 Alpha virt. eigenvalues -- 1.31181 1.32067 1.32318 1.33249 1.33544 Alpha virt. eigenvalues -- 1.35530 1.35939 1.37527 1.37796 1.38456 Alpha virt. eigenvalues -- 1.39623 1.40434 1.41554 1.42084 1.44161 Alpha virt. eigenvalues -- 1.44746 1.45287 1.47173 1.47487 1.47894 Alpha virt. eigenvalues -- 1.48823 1.49844 1.51119 1.52473 1.52786 Alpha virt. eigenvalues -- 1.53011 1.55674 1.56442 1.57186 1.58129 Alpha virt. eigenvalues -- 1.58926 1.60305 1.60939 1.62024 1.63300 Alpha virt. eigenvalues -- 1.63727 1.64749 1.66478 1.67884 1.68564 Alpha virt. eigenvalues -- 1.70062 1.71649 1.74185 1.75308 1.75524 Alpha virt. eigenvalues -- 1.76563 1.79474 1.82146 1.83148 1.87468 Alpha virt. eigenvalues -- 1.89549 1.90003 1.92235 1.95467 2.00202 Alpha virt. eigenvalues -- 2.02775 2.05503 2.13767 2.16243 2.20270 Alpha virt. eigenvalues -- 2.22595 2.26181 2.27666 2.29646 2.33259 Alpha virt. eigenvalues -- 2.35235 2.38348 2.41278 2.42625 2.44060 Alpha virt. eigenvalues -- 2.46317 2.47863 2.48259 2.49208 2.50674 Alpha virt. eigenvalues -- 2.52024 2.53313 2.54103 2.55885 2.57096 Alpha virt. eigenvalues -- 2.58322 2.59337 2.60838 2.61120 2.62250 Alpha virt. eigenvalues -- 2.62984 2.63757 2.66044 2.66954 2.67237 Alpha virt. eigenvalues -- 2.68999 2.70551 2.71293 2.71810 2.73149 Alpha virt. eigenvalues -- 2.74990 2.76486 2.76791 2.77843 2.78793 Alpha virt. eigenvalues -- 2.80143 2.81236 2.81848 2.82083 2.82865 Alpha virt. eigenvalues -- 2.84094 2.85185 2.85957 2.87187 2.87559 Alpha virt. eigenvalues -- 2.88876 2.89684 2.91457 2.93168 2.93675 Alpha virt. eigenvalues -- 2.95130 2.96525 2.96710 2.98375 2.98996 Alpha virt. eigenvalues -- 2.99426 3.01071 3.01557 3.02403 3.03181 Alpha virt. eigenvalues -- 3.04377 3.05332 3.06166 3.07076 3.07880 Alpha virt. eigenvalues -- 3.08409 3.08963 3.09270 3.10855 3.11260 Alpha virt. eigenvalues -- 3.11921 3.13250 3.13709 3.14112 3.14964 Alpha virt. eigenvalues -- 3.15983 3.16397 3.17337 3.19166 3.19363 Alpha virt. eigenvalues -- 3.19791 3.20718 3.21314 3.21911 3.22885 Alpha virt. eigenvalues -- 3.23834 3.24968 3.26281 3.26554 3.27800 Alpha virt. eigenvalues -- 3.28754 3.29964 3.30228 3.32170 3.32696 Alpha virt. eigenvalues -- 3.33714 3.34459 3.35599 3.36599 3.38403 Alpha virt. eigenvalues -- 3.39525 3.40090 3.41043 3.41813 3.42486 Alpha virt. eigenvalues -- 3.44787 3.44991 3.46200 3.46598 3.47245 Alpha virt. eigenvalues -- 3.47809 3.48994 3.50146 3.50741 3.51476 Alpha virt. eigenvalues -- 3.51560 3.51912 3.52544 3.53273 3.53955 Alpha virt. eigenvalues -- 3.55281 3.55965 3.57841 3.58494 3.59832 Alpha virt. eigenvalues -- 3.60376 3.61096 3.61979 3.62437 3.63808 Alpha virt. eigenvalues -- 3.64579 3.65918 3.66170 3.67044 3.68293 Alpha virt. eigenvalues -- 3.68892 3.69750 3.70228 3.71979 3.72677 Alpha virt. eigenvalues -- 3.73232 3.74302 3.74991 3.77180 3.77622 Alpha virt. eigenvalues -- 3.78267 3.78951 3.79728 3.80516 3.80979 Alpha virt. eigenvalues -- 3.81634 3.83723 3.83990 3.85244 3.86916 Alpha virt. eigenvalues -- 3.88442 3.89605 3.90144 3.91986 3.93523 Alpha virt. eigenvalues -- 3.94075 3.94762 3.95956 3.97293 3.98171 Alpha virt. eigenvalues -- 3.99629 4.00217 4.00706 4.01505 4.02369 Alpha virt. eigenvalues -- 4.03170 4.04192 4.05964 4.07148 4.08305 Alpha virt. eigenvalues -- 4.08471 4.08762 4.09249 4.10321 4.11992 Alpha virt. eigenvalues -- 4.12155 4.12966 4.13793 4.14215 4.15033 Alpha virt. eigenvalues -- 4.15464 4.16186 4.17473 4.17902 4.18252 Alpha virt. eigenvalues -- 4.20165 4.20414 4.21691 4.21985 4.23551 Alpha virt. eigenvalues -- 4.24146 4.24916 4.25679 4.27342 4.28728 Alpha virt. eigenvalues -- 4.29263 4.29782 4.30607 4.31233 4.32596 Alpha virt. eigenvalues -- 4.33215 4.34042 4.34706 4.36247 4.37337 Alpha virt. eigenvalues -- 4.38578 4.39342 4.42550 4.43017 4.44743 Alpha virt. eigenvalues -- 4.46933 4.48963 4.49742 4.50329 4.52386 Alpha virt. eigenvalues -- 4.53980 4.55382 4.57873 4.59114 4.60175 Alpha virt. eigenvalues -- 4.63254 4.64346 4.64740 4.66403 4.67318 Alpha virt. eigenvalues -- 4.70048 4.70148 4.71617 4.74156 4.74602 Alpha virt. eigenvalues -- 4.75016 4.75225 4.78534 4.79108 4.81245 Alpha virt. eigenvalues -- 4.82539 4.83164 4.84069 4.84671 4.86237 Alpha virt. eigenvalues -- 4.88787 4.89678 4.90623 4.91403 4.92924 Alpha virt. eigenvalues -- 4.94859 4.96830 4.97354 4.98561 4.99306 Alpha virt. eigenvalues -- 5.00447 5.01684 5.02721 5.03751 5.04064 Alpha virt. eigenvalues -- 5.06381 5.07774 5.09602 5.10213 5.12697 Alpha virt. eigenvalues -- 5.13981 5.15182 5.16103 5.18266 5.18718 Alpha virt. eigenvalues -- 5.19354 5.20295 5.21669 5.23512 5.24012 Alpha virt. eigenvalues -- 5.24783 5.26732 5.27398 5.28260 5.28776 Alpha virt. eigenvalues -- 5.32237 5.34707 5.36031 5.36268 5.37137 Alpha virt. eigenvalues -- 5.38104 5.39717 5.41806 5.44461 5.45655 Alpha virt. eigenvalues -- 5.46771 5.48535 5.49169 5.51986 5.53746 Alpha virt. eigenvalues -- 5.57457 5.58718 5.61353 5.66544 5.69158 Alpha virt. eigenvalues -- 5.73907 5.78564 5.83049 5.84489 5.89170 Alpha virt. eigenvalues -- 5.90595 5.92813 5.93414 5.94460 5.95692 Alpha virt. eigenvalues -- 5.96938 6.04737 6.06114 6.10447 6.24946 Alpha virt. eigenvalues -- 6.52571 6.67780 6.70092 6.80365 6.94496 Alpha virt. eigenvalues -- 7.06195 7.28189 7.44413 11.13865 11.69321 Alpha virt. eigenvalues -- 12.21031 12.32044 12.52484 13.01575 13.50542 Alpha virt. eigenvalues -- 13.56018 13.88467 14.09062 14.10459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076310 0.192279 -0.040605 0.002355 -0.042775 0.315137 2 C 0.192279 5.546741 0.266506 -0.036561 -0.141109 -0.044234 3 C -0.040605 0.266506 5.272534 0.288913 -0.052463 0.007537 4 C 0.002355 -0.036561 0.288913 5.153918 0.304775 -0.049401 5 C -0.042775 -0.141109 -0.052463 0.304775 5.294869 0.255421 6 C 0.315137 -0.044234 0.007537 -0.049401 0.255421 5.302551 7 H -0.043086 0.009735 -0.002469 -0.008559 -0.039354 0.403216 8 H -0.039364 0.001202 -0.000614 0.007603 -0.031441 0.403941 9 C -0.042707 0.275230 -0.051163 -0.074434 0.357299 -0.096309 10 C -0.006762 -0.058946 0.011483 0.006709 -0.064953 0.007237 11 H 0.000754 0.009007 -0.000657 0.000522 -0.009693 -0.002148 12 H -0.001237 -0.009332 0.000342 -0.000712 0.010984 -0.000222 13 H -0.001406 -0.011041 0.000917 -0.000703 -0.004196 -0.005490 14 C 0.005390 -0.052066 -0.011036 -0.005504 -0.059667 0.009872 15 H -0.000546 0.009814 0.000473 -0.000813 -0.009263 0.000260 16 H -0.000032 -0.006799 0.000902 0.001889 -0.008504 -0.000010 17 H 0.000358 -0.008588 -0.001167 0.000164 0.010329 -0.000810 18 H 0.004574 0.021668 0.004522 -0.028280 0.382049 -0.026221 19 H 0.000020 0.003027 -0.040377 0.418954 -0.049182 -0.009163 20 H -0.002028 0.006013 -0.041549 0.419808 -0.042931 0.009076 21 H -0.011768 -0.049660 0.417884 -0.040451 0.007738 -0.002239 22 H 0.012018 -0.048583 0.422279 -0.041465 0.010056 -0.002678 23 C -0.059892 0.288503 -0.070185 0.008499 0.007490 0.013621 24 H -0.010760 -0.031517 0.010342 -0.000730 0.000314 0.000924 25 H 0.011889 -0.039286 -0.011489 0.000440 0.000209 -0.000432 26 H -0.008063 -0.032317 -0.007795 0.000023 -0.000999 0.000105 27 O 0.323050 -0.059814 0.003216 -0.000691 0.011801 -0.076463 28 H -0.037845 0.014722 -0.001219 0.000235 -0.000968 -0.000874 29 H 0.464347 -0.087803 0.002399 -0.004812 0.011787 -0.059893 7 8 9 10 11 12 1 C -0.043086 -0.039364 -0.042707 -0.006762 0.000754 -0.001237 2 C 0.009735 0.001202 0.275230 -0.058946 0.009007 -0.009332 3 C -0.002469 -0.000614 -0.051163 0.011483 -0.000657 0.000342 4 C -0.008559 0.007603 -0.074434 0.006709 0.000522 -0.000712 5 C -0.039354 -0.031441 0.357299 -0.064953 -0.009693 0.010984 6 C 0.403216 0.403941 -0.096309 0.007237 -0.002148 -0.000222 7 H 0.551285 -0.025143 0.010705 0.000015 -0.000112 0.000049 8 H -0.025143 0.533796 -0.002716 -0.006122 0.001163 0.000049 9 C 0.010705 -0.002716 5.269037 0.316806 -0.039824 -0.032444 10 C 0.000015 -0.006122 0.316806 5.157454 0.403208 0.401083 11 H -0.000112 0.001163 -0.039824 0.403208 0.562953 -0.032806 12 H 0.000049 0.000049 -0.032444 0.401083 -0.032806 0.556684 13 H 0.000380 -0.000138 -0.035943 0.398190 -0.024630 -0.029883 14 C -0.000201 -0.000382 0.307259 -0.095971 -0.011728 -0.009320 15 H -0.000004 -0.000009 -0.033854 -0.007398 0.002969 -0.000830 16 H -0.000033 -0.000017 -0.042846 0.009016 0.000004 0.000127 17 H 0.000031 0.000015 -0.036035 -0.009660 -0.000377 0.002614 18 H -0.000971 -0.005990 -0.045049 -0.002422 0.002469 -0.000312 19 H 0.003545 0.000410 0.010473 -0.000288 -0.000005 0.000029 20 H 0.000227 -0.000370 -0.002903 -0.000193 -0.000031 0.000016 21 H -0.000030 0.000064 0.012532 -0.000300 0.000032 -0.000005 22 H 0.000106 0.000090 -0.003938 -0.000195 0.000022 -0.000017 23 C -0.000511 -0.000844 -0.071801 -0.003983 -0.000403 0.001371 24 H -0.000037 -0.000025 -0.008678 0.002066 0.000061 -0.000441 25 H 0.000021 0.000036 -0.010893 -0.000944 -0.000100 0.000226 26 H -0.000036 -0.000002 0.010536 -0.000114 0.000041 -0.000136 27 O 0.004075 0.001239 -0.005777 -0.017686 0.000772 -0.001441 28 H 0.000524 0.002468 0.000473 0.000307 -0.000060 0.000053 29 H -0.008360 0.005286 0.012790 -0.000333 0.000121 -0.000110 13 14 15 16 17 18 1 C -0.001406 0.005390 -0.000546 -0.000032 0.000358 0.004574 2 C -0.011041 -0.052066 0.009814 -0.006799 -0.008588 0.021668 3 C 0.000917 -0.011036 0.000473 0.000902 -0.001167 0.004522 4 C -0.000703 -0.005504 -0.000813 0.001889 0.000164 -0.028280 5 C -0.004196 -0.059667 -0.009263 -0.008504 0.010329 0.382049 6 C -0.005490 0.009872 0.000260 -0.000010 -0.000810 -0.026221 7 H 0.000380 -0.000201 -0.000004 -0.000033 0.000031 -0.000971 8 H -0.000138 -0.000382 -0.000009 -0.000017 0.000015 -0.005990 9 C -0.035943 0.307259 -0.033854 -0.042846 -0.036035 -0.045049 10 C 0.398190 -0.095971 -0.007398 0.009016 -0.009660 -0.002422 11 H -0.024630 -0.011728 0.002969 0.000004 -0.000377 0.002469 12 H -0.029883 -0.009320 -0.000830 0.000127 0.002614 -0.000312 13 H 0.532923 0.007022 0.000224 -0.000423 0.000133 -0.000904 14 C 0.007022 5.146892 0.400529 0.417619 0.403626 -0.002221 15 H 0.000224 0.400529 0.547020 -0.029930 -0.028850 0.002460 16 H -0.000423 0.417619 -0.029930 0.562646 -0.033668 0.000067 17 H 0.000133 0.403626 -0.028850 -0.033668 0.551470 -0.000354 18 H -0.000904 -0.002221 0.002460 0.000067 -0.000354 0.563555 19 H 0.000001 0.000129 -0.000056 0.000147 0.000043 -0.000231 20 H 0.000004 -0.002163 0.000450 -0.002911 0.000147 -0.005231 21 H 0.000017 0.000161 0.000044 0.000310 -0.000083 -0.000210 22 H 0.000053 -0.002957 0.000186 -0.003773 0.000525 -0.000432 23 C -0.003314 -0.001064 -0.000187 -0.000317 0.000213 -0.000076 24 H 0.000046 -0.001045 -0.000056 0.000018 0.000295 -0.000007 25 H -0.000045 0.001057 -0.000021 0.000138 -0.000352 -0.000006 26 H -0.000108 -0.000173 0.000039 -0.000054 -0.000158 0.000034 27 O 0.031065 -0.000433 0.000009 -0.000007 0.000004 -0.000324 28 H -0.001333 0.000063 -0.000003 -0.000001 0.000002 0.000005 29 H 0.001748 -0.000693 0.000034 -0.000035 -0.000006 -0.000275 19 20 21 22 23 24 1 C 0.000020 -0.002028 -0.011768 0.012018 -0.059892 -0.010760 2 C 0.003027 0.006013 -0.049660 -0.048583 0.288503 -0.031517 3 C -0.040377 -0.041549 0.417884 0.422279 -0.070185 0.010342 4 C 0.418954 0.419808 -0.040451 -0.041465 0.008499 -0.000730 5 C -0.049182 -0.042931 0.007738 0.010056 0.007490 0.000314 6 C -0.009163 0.009076 -0.002239 -0.002678 0.013621 0.000924 7 H 0.003545 0.000227 -0.000030 0.000106 -0.000511 -0.000037 8 H 0.000410 -0.000370 0.000064 0.000090 -0.000844 -0.000025 9 C 0.010473 -0.002903 0.012532 -0.003938 -0.071801 -0.008678 10 C -0.000288 -0.000193 -0.000300 -0.000195 -0.003983 0.002066 11 H -0.000005 -0.000031 0.000032 0.000022 -0.000403 0.000061 12 H 0.000029 0.000016 -0.000005 -0.000017 0.001371 -0.000441 13 H 0.000001 0.000004 0.000017 0.000053 -0.003314 0.000046 14 C 0.000129 -0.002163 0.000161 -0.002957 -0.001064 -0.001045 15 H -0.000056 0.000450 0.000044 0.000186 -0.000187 -0.000056 16 H 0.000147 -0.002911 0.000310 -0.003773 -0.000317 0.000018 17 H 0.000043 0.000147 -0.000083 0.000525 0.000213 0.000295 18 H -0.000231 -0.005231 -0.000210 -0.000432 -0.000076 -0.000007 19 H 0.556687 -0.028999 -0.009363 0.004572 -0.000326 0.000029 20 H -0.028999 0.556573 0.004279 -0.013376 -0.000413 0.000027 21 H -0.009363 0.004279 0.547479 -0.028742 -0.002950 -0.000343 22 H 0.004572 -0.013376 -0.028742 0.547437 -0.009823 0.000021 23 C -0.000326 -0.000413 -0.002950 -0.009823 5.068167 0.404189 24 H 0.000029 0.000027 -0.000343 0.000021 0.404189 0.530536 25 H 0.000001 -0.000109 -0.000220 0.003174 0.409720 -0.032587 26 H -0.000033 0.000001 0.002125 -0.000401 0.402556 -0.025842 27 O -0.000008 0.000025 0.000030 -0.000192 0.002605 0.009147 28 H -0.000004 -0.000008 -0.000079 0.000044 -0.000216 -0.000967 29 H 0.000191 0.000056 0.006954 0.000690 -0.007331 0.000430 25 26 27 28 29 1 C 0.011889 -0.008063 0.323050 -0.037845 0.464347 2 C -0.039286 -0.032317 -0.059814 0.014722 -0.087803 3 C -0.011489 -0.007795 0.003216 -0.001219 0.002399 4 C 0.000440 0.000023 -0.000691 0.000235 -0.004812 5 C 0.000209 -0.000999 0.011801 -0.000968 0.011787 6 C -0.000432 0.000105 -0.076463 -0.000874 -0.059893 7 H 0.000021 -0.000036 0.004075 0.000524 -0.008360 8 H 0.000036 -0.000002 0.001239 0.002468 0.005286 9 C -0.010893 0.010536 -0.005777 0.000473 0.012790 10 C -0.000944 -0.000114 -0.017686 0.000307 -0.000333 11 H -0.000100 0.000041 0.000772 -0.000060 0.000121 12 H 0.000226 -0.000136 -0.001441 0.000053 -0.000110 13 H -0.000045 -0.000108 0.031065 -0.001333 0.001748 14 C 0.001057 -0.000173 -0.000433 0.000063 -0.000693 15 H -0.000021 0.000039 0.000009 -0.000003 0.000034 16 H 0.000138 -0.000054 -0.000007 -0.000001 -0.000035 17 H -0.000352 -0.000158 0.000004 0.000002 -0.000006 18 H -0.000006 0.000034 -0.000324 0.000005 -0.000275 19 H 0.000001 -0.000033 -0.000008 -0.000004 0.000191 20 H -0.000109 0.000001 0.000025 -0.000008 0.000056 21 H -0.000220 0.002125 0.000030 -0.000079 0.006954 22 H 0.003174 -0.000401 -0.000192 0.000044 0.000690 23 C 0.409720 0.402556 0.002605 -0.000216 -0.007331 24 H -0.032587 -0.025842 0.009147 -0.000967 0.000430 25 H 0.565815 -0.029206 0.000467 0.000046 -0.000368 26 H -0.029206 0.546664 0.000838 -0.000121 0.001457 27 O 0.000467 0.000838 7.880355 0.315069 -0.036912 28 H 0.000046 -0.000121 0.315069 0.464521 -0.009047 29 H -0.000368 0.001457 -0.036912 -0.009047 0.553663 Mulliken charges: 1 1 C -0.059606 2 C 0.073207 3 C -0.377462 4 C -0.321690 5 C -0.107624 6 C -0.352309 7 H 0.144990 8 H 0.155816 9 C 0.054174 10 C -0.437304 11 H 0.138474 12 H 0.145622 13 H 0.146835 14 C -0.442995 15 H 0.147309 16 H 0.136475 17 H 0.150137 18 H 0.138110 19 H 0.139773 20 H 0.146514 21 H 0.146793 22 H 0.155296 23 C -0.373300 24 H 0.154586 25 H 0.132818 26 H 0.141139 27 O -0.384020 28 H 0.254215 29 H 0.154026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.094420 2 C 0.073207 3 C -0.075373 4 C -0.035403 5 C 0.030486 6 C -0.051503 9 C 0.054174 10 C -0.006373 14 C -0.009074 23 C 0.055244 27 O -0.129805 APT charges: 1 1 C 0.452076 2 C 0.024485 3 C 0.039003 4 C 0.045025 5 C 0.060332 6 C -0.016087 7 H -0.030988 8 H -0.016167 9 C 0.061741 10 C 0.003352 11 H -0.023653 12 H -0.013927 13 H 0.026707 14 C 0.012652 15 H -0.016714 16 H -0.001132 17 H -0.014270 18 H -0.042868 19 H -0.032496 20 H -0.027387 21 H -0.030444 22 H -0.021960 23 C 0.022094 24 H 0.009580 25 H -0.011946 26 H -0.014191 27 O -0.614306 28 H 0.249287 29 H -0.077796 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.374280 2 C 0.024485 3 C -0.013401 4 C -0.014859 5 C 0.017463 6 C -0.063242 9 C 0.061741 10 C -0.007521 14 C -0.019464 23 C 0.005537 27 O -0.365019 Electronic spatial extent (au): = 1509.6615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1361 Y= 1.4160 Z= -0.1785 Tot= 1.4337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.1767 YY= -70.5832 ZZ= -70.7042 XY= -4.0987 XZ= 1.1646 YZ= -0.3740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6447 YY= -0.7618 ZZ= -0.8828 XY= -4.0987 XZ= 1.1646 YZ= -0.3740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.7967 YYY= 1.3175 ZZZ= -2.2301 XYY= -6.2759 XXY= 11.7693 XXZ= -5.9857 XZZ= -4.1424 YZZ= 1.2418 YYZ= 1.0272 XYZ= 0.2295 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -725.1680 YYYY= -673.1639 ZZZZ= -590.2180 XXXY= -29.8868 XXXZ= 26.0076 YYYX= -1.4696 YYYZ= -1.1060 ZZZX= -2.8389 ZZZY= 0.1691 XXYY= -249.5957 XXZZ= -223.6687 YYZZ= -217.5474 XXYZ= -3.4299 YYXZ= 0.3551 ZZXY= -4.3766 N-N= 7.210881869785D+02 E-N=-2.527020114279D+03 KE= 4.642235616367D+02 Exact polarizability: 112.925 -0.634 112.520 0.361 0.274 109.092 Approx polarizability: 137.402 -0.615 137.498 0.421 0.420 135.828 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 --- -18.9385 -0.0001 0.0002 0.0005 17.2698 28.7964 Low frequencies --- 103.5218 178.5767 211.3377 Diagonal vibrational polarizability: 14.7557598 2.2414827 27.4564782 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 -- 103.1846 178.5062 211.2920 Red. masses -- 1.6900 1.3869 1.3466 Frc consts -- 0.0106 0.0260 0.0354 IR Inten -- 0.4632 0.6451 0.0927 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 2 6 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.02 -0.06 0.02 -0.02 -0.01 0.01 0.03 -0.03 0.01 4 6 -0.07 0.04 0.03 -0.01 -0.02 0.00 -0.02 0.01 0.02 5 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.01 6 6 0.01 -0.06 -0.08 0.00 -0.02 -0.02 0.00 0.03 0.03 7 1 -0.04 -0.05 -0.19 0.00 -0.02 -0.07 0.02 0.03 0.07 8 1 0.04 -0.18 -0.05 0.00 -0.06 -0.01 -0.01 0.08 0.02 9 6 0.03 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 10 6 0.03 -0.03 0.03 0.02 -0.07 0.06 -0.03 -0.02 0.04 11 1 -0.12 0.16 -0.08 0.04 -0.18 0.08 0.00 -0.15 0.07 12 1 0.27 -0.08 -0.05 -0.04 -0.03 0.15 -0.12 0.02 0.13 13 1 -0.08 -0.18 0.24 0.04 -0.05 0.00 0.00 0.02 -0.03 14 6 0.05 0.03 -0.01 0.06 0.07 -0.03 0.01 0.01 -0.05 15 1 -0.11 -0.28 -0.07 0.20 0.45 0.00 -0.16 -0.25 -0.12 16 1 0.20 0.22 -0.29 -0.11 -0.07 0.23 0.16 0.17 -0.31 17 1 0.09 0.16 0.32 0.15 -0.09 -0.36 0.04 0.13 0.23 18 1 0.06 0.01 0.03 0.01 -0.02 0.00 -0.01 0.03 0.01 19 1 -0.22 0.01 0.05 -0.01 -0.02 0.00 -0.07 0.00 0.04 20 1 -0.06 0.19 0.04 -0.01 -0.02 0.01 -0.01 0.08 0.01 21 1 0.06 -0.13 0.11 -0.03 -0.01 -0.01 0.06 -0.07 0.07 22 1 0.07 -0.10 -0.09 -0.02 0.01 0.03 0.05 -0.08 -0.06 23 6 -0.05 -0.03 -0.06 -0.01 -0.03 -0.04 -0.02 0.04 0.04 24 1 -0.02 -0.01 -0.12 -0.29 0.17 0.03 -0.35 0.23 0.18 25 1 -0.08 -0.04 -0.02 -0.02 -0.26 -0.33 -0.04 -0.20 -0.24 26 1 -0.11 -0.05 -0.09 0.28 -0.04 0.16 0.33 0.12 0.25 27 8 -0.05 0.09 0.08 -0.05 0.08 0.02 0.04 -0.04 -0.09 28 1 -0.02 0.13 0.08 -0.01 0.11 0.00 0.06 -0.06 -0.15 29 1 0.11 0.09 -0.03 0.05 0.04 0.00 -0.06 -0.05 0.01 4 5 6 A A A Frequencies -- 234.5395 253.5594 265.1972 Red. masses -- 1.4226 1.9916 2.3641 Frc consts -- 0.0461 0.0754 0.0980 IR Inten -- 0.0224 0.1332 10.9401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.02 0.01 0.03 -0.02 -0.02 -0.04 2 6 -0.01 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.01 3 6 -0.02 0.02 0.00 -0.01 0.04 -0.04 -0.07 0.06 0.02 4 6 0.00 0.00 0.00 0.02 0.01 -0.05 0.01 0.01 0.03 5 6 0.02 -0.01 0.01 -0.01 0.01 -0.03 0.04 0.00 0.03 6 6 0.01 -0.05 -0.03 -0.02 0.03 0.03 0.05 0.00 -0.01 7 1 -0.02 -0.04 -0.07 0.00 0.03 0.06 0.04 0.00 0.00 8 1 0.04 -0.09 -0.03 -0.06 0.06 0.04 0.08 0.00 -0.02 9 6 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.03 10 6 0.04 0.08 -0.11 0.04 -0.01 -0.01 -0.13 0.00 0.13 11 1 -0.08 0.45 -0.21 0.14 -0.14 0.06 -0.37 0.15 -0.04 12 1 0.32 -0.05 -0.36 -0.10 0.04 0.07 0.12 -0.05 0.07 13 1 -0.07 -0.07 0.13 0.10 0.07 -0.15 -0.25 -0.12 0.43 14 6 -0.03 -0.05 0.03 -0.06 -0.04 0.17 0.00 -0.02 -0.04 15 1 0.01 -0.02 0.05 -0.05 -0.34 0.22 -0.07 -0.02 -0.08 16 1 -0.05 -0.09 0.08 -0.02 0.06 0.05 0.05 -0.02 -0.08 17 1 -0.06 -0.07 -0.02 -0.19 0.08 0.41 0.02 -0.02 -0.04 18 1 0.02 -0.03 0.01 -0.05 0.03 -0.05 0.06 -0.02 0.04 19 1 0.01 0.00 -0.01 0.06 0.02 -0.06 0.05 0.02 -0.01 20 1 0.00 -0.01 0.02 0.02 -0.04 -0.06 0.01 -0.03 0.09 21 1 -0.05 0.02 -0.03 -0.03 0.07 -0.08 -0.12 0.09 -0.05 22 1 -0.04 0.04 0.03 -0.02 0.08 0.01 -0.10 0.10 0.10 23 6 0.03 0.04 0.07 0.10 -0.10 -0.13 0.17 -0.07 -0.01 24 1 -0.25 0.17 0.22 -0.03 0.03 -0.14 0.25 -0.15 -0.01 25 1 0.04 -0.13 -0.19 0.14 -0.21 -0.38 0.27 0.04 -0.07 26 1 0.34 0.11 0.26 0.28 -0.24 0.05 0.15 -0.21 0.04 27 8 -0.03 -0.01 0.02 -0.04 0.03 0.04 -0.03 0.04 -0.15 28 1 -0.03 0.00 0.03 -0.03 0.05 0.06 -0.14 0.12 0.26 29 1 0.00 0.01 -0.03 0.00 0.00 0.04 -0.05 -0.04 -0.05 7 8 9 A A A Frequencies -- 275.7995 291.5674 293.2706 Red. masses -- 2.0804 1.3989 1.5956 Frc consts -- 0.0932 0.0701 0.0809 IR Inten -- 1.3384 43.5281 46.7077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.05 -0.01 -0.02 -0.01 -0.01 0.01 0.02 2 6 -0.02 -0.02 0.00 -0.01 -0.04 -0.02 -0.02 -0.03 0.00 3 6 0.02 0.00 -0.04 -0.01 -0.04 -0.02 -0.02 -0.03 -0.01 4 6 0.10 -0.09 -0.07 -0.03 0.00 0.01 -0.04 0.00 0.01 5 6 -0.06 -0.02 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.00 6 6 -0.04 0.07 0.12 0.00 0.00 0.00 -0.01 -0.01 0.02 7 1 0.03 0.07 0.22 0.01 0.00 0.02 0.00 0.00 0.01 8 1 -0.11 0.16 0.12 -0.02 0.01 0.01 -0.01 0.00 0.02 9 6 -0.01 -0.02 0.00 0.02 -0.02 -0.02 -0.01 -0.02 -0.01 10 6 0.08 -0.08 0.00 0.06 -0.01 -0.05 0.04 -0.03 -0.04 11 1 -0.04 0.22 -0.10 0.19 -0.17 0.04 0.11 -0.07 0.01 12 1 0.43 -0.16 -0.13 -0.15 0.04 0.02 -0.03 -0.01 -0.02 13 1 -0.05 -0.30 0.21 0.14 0.12 -0.24 0.07 0.00 -0.13 14 6 0.05 0.11 0.02 0.03 0.00 0.00 0.00 0.00 -0.01 15 1 0.01 0.04 0.01 0.02 -0.05 0.00 -0.01 -0.02 -0.01 16 1 0.06 0.21 -0.07 0.03 0.04 -0.04 0.01 0.02 -0.03 17 1 0.14 0.14 0.14 0.03 0.02 0.06 0.02 0.01 0.01 18 1 -0.14 -0.04 -0.07 0.00 0.02 0.01 -0.02 0.00 0.01 19 1 0.26 -0.06 -0.06 -0.07 -0.01 0.03 -0.09 -0.01 0.01 20 1 0.08 -0.25 -0.13 -0.02 0.05 0.03 -0.04 0.04 0.02 21 1 0.04 0.08 -0.10 -0.01 -0.08 0.02 -0.02 -0.06 0.02 22 1 -0.03 0.00 0.02 0.00 -0.06 -0.04 -0.01 -0.04 -0.03 23 6 -0.06 0.00 0.01 0.04 0.03 0.08 0.11 -0.01 0.09 24 1 -0.03 0.00 -0.01 0.04 -0.06 0.18 0.21 -0.17 0.17 25 1 -0.09 0.00 0.08 0.06 0.11 0.14 0.19 0.15 0.15 26 1 -0.11 0.03 -0.03 0.04 0.12 0.05 0.07 0.00 0.06 27 8 -0.04 0.04 -0.07 -0.06 0.06 -0.05 -0.07 0.11 -0.02 28 1 -0.04 0.09 0.03 -0.30 0.17 0.73 0.28 0.14 -0.78 29 1 -0.06 -0.09 0.11 0.03 -0.04 0.02 0.03 0.01 0.03 10 11 12 A A A Frequencies -- 356.4342 392.2864 407.0114 Red. masses -- 2.1073 2.7518 2.4529 Frc consts -- 0.1577 0.2495 0.2394 IR Inten -- 7.1726 0.9109 0.2828 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.04 0.03 -0.05 0.08 -0.01 0.04 0.00 2 6 0.01 0.01 0.02 0.06 -0.04 0.06 0.00 0.04 -0.05 3 6 0.12 -0.08 -0.01 -0.03 0.15 -0.02 -0.07 0.02 0.02 4 6 -0.10 0.07 -0.03 -0.09 0.13 -0.09 -0.01 0.03 0.08 5 6 -0.05 0.00 -0.03 -0.01 -0.06 0.00 -0.01 0.10 0.02 6 6 -0.03 0.04 0.01 0.00 -0.03 0.11 -0.03 0.07 0.02 7 1 0.01 0.04 -0.01 0.08 -0.03 0.19 -0.07 0.07 0.02 8 1 -0.10 0.01 0.06 -0.11 0.07 0.14 0.00 0.03 0.02 9 6 -0.05 -0.01 0.01 0.07 -0.05 0.05 0.01 0.04 -0.06 10 6 -0.01 -0.05 0.00 0.04 0.03 0.00 0.12 -0.18 0.02 11 1 -0.07 0.11 -0.05 0.08 0.06 0.02 0.10 -0.17 0.01 12 1 0.19 -0.10 -0.07 -0.04 0.01 -0.08 0.39 -0.15 0.16 13 1 -0.08 -0.18 0.11 0.08 0.12 -0.03 0.03 -0.44 0.02 14 6 -0.08 -0.02 0.09 0.07 -0.15 -0.08 -0.06 -0.14 -0.09 15 1 0.10 0.18 0.18 -0.02 -0.13 -0.14 -0.09 -0.18 -0.11 16 1 -0.22 -0.14 0.31 0.16 -0.22 -0.09 0.04 -0.32 -0.03 17 1 -0.13 -0.10 -0.13 0.03 -0.17 -0.13 -0.25 -0.15 -0.19 18 1 -0.05 -0.02 -0.03 -0.07 -0.08 -0.04 -0.01 0.21 0.04 19 1 -0.34 0.02 0.01 -0.22 0.10 -0.21 0.07 0.04 0.11 20 1 -0.07 0.30 -0.09 -0.07 0.25 -0.02 -0.02 -0.06 0.10 21 1 0.24 -0.18 0.19 -0.11 0.16 -0.09 -0.13 -0.01 -0.01 22 1 0.23 -0.15 -0.21 0.05 0.32 0.03 -0.10 0.02 0.05 23 6 0.02 -0.01 0.00 -0.09 -0.05 -0.01 0.03 0.07 -0.03 24 1 0.05 -0.02 -0.02 -0.12 0.09 -0.15 0.01 0.04 0.02 25 1 0.03 0.00 0.00 -0.21 -0.20 0.03 0.04 0.10 -0.03 26 1 0.00 -0.04 0.00 -0.16 -0.06 -0.05 0.06 0.11 -0.03 27 8 0.10 0.03 -0.11 -0.01 0.07 -0.06 0.02 -0.01 0.04 28 1 0.01 0.03 0.13 0.07 0.18 -0.02 -0.03 -0.05 0.08 29 1 -0.01 0.01 0.05 0.03 -0.11 0.13 -0.01 0.01 0.03 13 14 15 A A A Frequencies -- 424.3570 436.7341 497.9389 Red. masses -- 2.9807 2.2629 2.0339 Frc consts -- 0.3163 0.2543 0.2971 IR Inten -- 4.2213 0.2642 1.6307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 -0.04 -0.08 0.04 0.00 -0.08 0.04 -0.07 2 6 0.05 -0.02 -0.07 -0.04 0.08 0.10 -0.08 0.06 -0.01 3 6 0.11 -0.07 -0.06 0.11 0.02 0.05 0.01 -0.03 -0.04 4 6 0.06 0.05 0.00 0.07 -0.02 -0.01 -0.03 0.02 -0.03 5 6 0.01 0.11 0.00 -0.04 0.00 0.04 0.05 -0.09 0.00 6 6 -0.07 -0.03 0.03 -0.06 -0.08 -0.05 0.08 0.12 0.01 7 1 -0.17 -0.04 0.10 -0.16 -0.08 -0.26 0.33 0.12 0.30 8 1 0.02 0.01 -0.03 0.02 -0.29 -0.02 0.03 0.48 -0.09 9 6 0.13 0.06 -0.02 -0.04 0.04 0.11 -0.01 -0.04 0.07 10 6 -0.02 0.08 0.11 0.11 0.05 0.03 0.04 0.00 0.03 11 1 -0.20 -0.02 0.00 0.30 0.07 0.15 0.06 0.10 0.04 12 1 -0.03 0.11 0.19 0.07 0.04 0.00 0.05 -0.03 -0.06 13 1 -0.05 0.12 0.29 0.15 0.01 -0.19 0.05 0.03 0.04 14 6 0.06 -0.09 0.07 -0.04 -0.03 -0.07 0.04 -0.03 -0.01 15 1 0.18 -0.07 0.14 -0.22 0.00 -0.19 -0.05 0.08 -0.08 16 1 0.04 -0.25 0.22 0.14 -0.13 -0.15 0.10 -0.06 -0.04 17 1 -0.14 -0.11 -0.07 -0.04 -0.05 -0.13 0.13 -0.08 -0.09 18 1 -0.06 0.20 -0.03 -0.05 -0.08 0.02 0.07 -0.18 -0.01 19 1 0.07 0.05 0.11 0.17 0.00 0.01 -0.22 -0.02 -0.08 20 1 0.07 0.03 -0.08 0.07 -0.12 -0.12 -0.01 0.21 0.05 21 1 0.19 -0.13 0.08 0.29 0.06 0.15 0.15 -0.06 0.12 22 1 0.13 -0.18 -0.18 0.13 -0.11 -0.08 0.04 -0.16 -0.20 23 6 -0.02 0.06 -0.02 0.01 -0.03 -0.01 0.02 0.02 -0.02 24 1 -0.08 0.08 0.03 0.08 0.01 -0.14 0.07 -0.03 -0.03 25 1 -0.10 0.02 0.09 0.05 -0.03 -0.10 0.11 0.09 -0.12 26 1 -0.03 0.23 -0.09 -0.04 -0.23 0.05 0.04 -0.10 0.04 27 8 -0.18 -0.03 -0.03 -0.05 0.00 -0.07 -0.08 -0.07 0.07 28 1 -0.02 0.07 -0.21 -0.09 0.00 0.02 -0.12 -0.17 -0.02 29 1 -0.02 -0.16 0.01 -0.13 0.09 -0.07 -0.11 0.07 -0.10 16 17 18 A A A Frequencies -- 535.4751 592.8204 641.9899 Red. masses -- 3.5174 3.7516 3.3777 Frc consts -- 0.5942 0.7768 0.8202 IR Inten -- 1.5138 0.3470 0.6884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.03 -0.07 0.05 0.07 0.01 0.00 -0.13 2 6 0.01 0.01 0.01 0.03 0.14 -0.03 0.10 0.00 0.11 3 6 0.10 0.09 -0.02 0.02 0.03 0.09 0.13 0.09 0.17 4 6 0.13 0.16 0.04 -0.03 -0.05 0.08 0.00 0.01 0.04 5 6 0.15 0.01 0.08 -0.05 -0.10 0.06 -0.08 0.06 -0.01 6 6 0.13 -0.08 0.09 -0.08 -0.08 0.08 -0.06 0.14 -0.14 7 1 0.00 -0.09 0.03 -0.04 -0.06 -0.07 0.00 0.13 0.13 8 1 0.27 -0.16 0.05 -0.11 -0.17 0.13 -0.04 0.38 -0.24 9 6 -0.09 -0.02 -0.06 0.03 -0.12 -0.02 0.01 -0.06 -0.04 10 6 -0.06 -0.13 -0.11 -0.09 -0.06 -0.11 -0.06 -0.11 -0.11 11 1 0.02 -0.17 -0.06 -0.11 -0.03 -0.12 -0.07 -0.07 -0.12 12 1 0.03 -0.11 -0.02 -0.23 -0.10 -0.23 -0.09 -0.13 -0.17 13 1 -0.08 -0.26 -0.21 -0.04 0.09 -0.06 -0.05 -0.05 -0.09 14 6 -0.14 0.09 -0.02 0.15 -0.06 0.04 0.08 -0.04 0.01 15 1 -0.06 0.16 0.02 0.19 0.00 0.05 0.19 -0.11 0.10 16 1 -0.27 0.23 -0.01 0.06 0.07 0.01 -0.03 0.03 0.06 17 1 0.00 0.08 0.02 0.30 -0.06 0.09 0.06 0.00 0.10 18 1 0.09 -0.01 0.05 -0.09 0.03 0.07 0.03 0.13 0.07 19 1 -0.15 0.10 -0.05 -0.05 -0.06 0.01 0.12 0.04 0.07 20 1 0.15 0.42 0.14 -0.02 -0.01 0.05 -0.01 -0.08 -0.14 21 1 0.10 0.07 0.00 0.03 0.01 0.12 0.07 0.13 0.09 22 1 0.08 0.07 -0.02 -0.03 -0.07 0.07 0.17 0.22 0.24 23 6 -0.02 0.00 -0.02 0.09 0.23 -0.17 -0.02 -0.09 0.08 24 1 -0.02 0.07 -0.10 0.14 0.25 -0.25 -0.01 0.01 -0.05 25 1 -0.08 -0.07 0.01 0.11 0.24 -0.22 -0.09 -0.20 0.08 26 1 -0.07 -0.01 -0.05 0.05 0.13 -0.15 -0.08 -0.17 0.08 27 8 -0.12 -0.04 0.00 -0.01 0.00 -0.04 -0.08 -0.01 0.01 28 1 -0.05 0.05 -0.03 -0.03 -0.02 -0.02 -0.05 0.01 -0.02 29 1 -0.06 -0.08 0.01 -0.12 0.00 0.10 0.01 0.07 -0.20 19 20 21 A A A Frequencies -- 663.1287 746.0679 802.4728 Red. masses -- 2.9612 3.2737 1.4663 Frc consts -- 0.7672 1.0736 0.5563 IR Inten -- 4.4469 0.8806 2.7986 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 -0.06 0.08 -0.06 -0.10 0.06 -0.08 -0.03 2 6 0.15 0.00 0.00 0.02 -0.08 -0.10 -0.04 0.05 0.04 3 6 0.04 0.00 0.12 0.00 -0.01 -0.13 -0.07 0.04 0.00 4 6 -0.08 -0.10 0.02 0.08 0.13 0.04 -0.07 0.03 -0.02 5 6 -0.04 -0.09 -0.03 -0.08 0.06 0.14 0.00 0.04 -0.01 6 6 0.00 -0.02 -0.02 -0.09 0.06 -0.04 0.04 -0.07 0.02 7 1 0.13 -0.04 0.32 -0.24 0.05 0.02 0.02 -0.08 0.23 8 1 -0.10 0.30 -0.08 0.06 0.03 -0.11 0.03 0.09 -0.02 9 6 -0.04 0.04 0.04 -0.11 -0.13 0.19 0.01 0.01 0.00 10 6 0.06 0.04 0.07 -0.03 -0.03 0.02 -0.02 -0.03 -0.03 11 1 0.19 0.14 0.15 0.16 0.20 0.14 -0.02 -0.03 -0.04 12 1 0.12 0.02 0.02 -0.10 -0.13 -0.25 -0.01 -0.03 -0.03 13 1 0.07 -0.02 -0.05 0.03 0.05 -0.12 -0.03 -0.04 -0.04 14 6 -0.16 0.08 -0.04 0.00 -0.03 0.04 0.00 0.01 0.01 15 1 -0.19 0.05 -0.05 -0.22 0.18 -0.12 0.00 0.01 0.01 16 1 -0.13 0.05 -0.04 0.08 0.06 -0.10 0.03 -0.02 0.01 17 1 -0.20 0.08 -0.03 0.33 -0.11 0.00 -0.01 0.01 0.00 18 1 0.05 -0.16 0.02 -0.08 -0.14 0.11 0.02 0.10 0.01 19 1 -0.11 -0.10 -0.02 0.22 0.16 0.13 0.37 0.12 -0.09 20 1 -0.07 -0.04 -0.04 0.07 -0.05 -0.05 -0.11 -0.41 0.04 21 1 -0.10 -0.01 0.00 -0.12 -0.13 -0.13 0.20 -0.15 0.40 22 1 0.04 0.10 0.21 -0.02 0.01 -0.09 0.13 -0.17 -0.43 23 6 0.07 0.12 -0.09 0.02 0.02 -0.05 -0.01 0.02 0.01 24 1 0.00 0.21 -0.12 0.00 -0.02 0.02 0.04 0.04 -0.07 25 1 -0.06 0.00 0.03 0.03 0.05 -0.03 0.03 0.02 -0.08 26 1 0.03 0.26 -0.18 0.05 0.11 -0.07 -0.03 -0.12 0.06 27 8 -0.06 0.01 0.00 0.05 0.03 0.03 0.02 0.02 0.01 28 1 0.09 0.20 0.00 0.09 0.07 0.02 0.10 0.13 0.04 29 1 0.15 -0.14 -0.04 0.21 -0.10 0.00 0.08 -0.01 -0.08 22 23 24 A A A Frequencies -- 862.1251 877.5547 887.1978 Red. masses -- 1.8629 2.6741 2.0776 Frc consts -- 0.8158 1.2133 0.9635 IR Inten -- 0.1381 4.8984 1.9121 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 -0.07 -0.02 0.05 -0.13 -0.04 0.05 0.03 2 6 -0.09 0.06 0.02 -0.05 -0.03 -0.06 0.01 -0.05 -0.08 3 6 -0.01 -0.02 0.03 0.08 0.05 -0.01 -0.02 0.04 0.11 4 6 0.11 0.01 0.04 -0.03 0.00 -0.02 0.09 0.14 0.05 5 6 0.02 0.00 -0.08 -0.13 -0.07 0.23 0.02 -0.13 -0.05 6 6 -0.11 -0.09 0.02 0.02 -0.11 0.08 -0.10 -0.01 -0.04 7 1 -0.15 -0.12 0.41 0.17 -0.11 0.22 0.12 0.00 0.00 8 1 -0.22 0.21 -0.03 0.24 0.10 -0.10 -0.31 0.11 0.03 9 6 0.01 0.01 -0.01 0.04 0.01 -0.06 0.03 0.00 -0.03 10 6 0.00 0.00 0.00 0.04 0.04 -0.01 0.03 0.01 0.00 11 1 -0.02 -0.01 -0.02 -0.14 -0.18 -0.11 -0.06 -0.05 -0.05 12 1 0.01 0.00 0.00 0.06 0.12 0.23 0.01 0.04 0.07 13 1 0.00 0.01 0.01 -0.01 0.00 0.16 0.02 0.05 0.10 14 6 0.01 -0.01 0.00 -0.02 0.02 -0.04 -0.03 0.02 -0.02 15 1 0.00 0.00 -0.01 0.10 -0.10 0.05 0.01 0.00 0.01 16 1 0.01 0.00 0.00 -0.09 0.00 0.04 -0.06 0.03 0.00 17 1 0.01 -0.01 -0.02 -0.18 0.07 0.02 -0.07 0.03 0.00 18 1 -0.08 -0.02 -0.15 -0.23 0.11 0.21 0.01 -0.36 -0.10 19 1 -0.23 -0.06 0.15 -0.02 0.00 -0.14 0.30 0.19 -0.16 20 1 0.15 0.36 0.08 -0.03 -0.02 -0.29 0.07 -0.09 0.20 21 1 0.03 0.15 -0.10 0.05 0.10 -0.08 -0.01 -0.21 0.37 22 1 -0.21 -0.15 0.18 0.08 0.12 0.06 0.09 -0.06 -0.12 23 6 -0.05 0.01 0.02 -0.03 -0.02 -0.02 0.00 -0.05 -0.03 24 1 0.08 -0.09 0.00 -0.03 -0.18 0.18 -0.11 -0.16 0.22 25 1 0.13 0.15 -0.17 0.07 0.13 -0.03 -0.02 0.02 0.12 26 1 0.00 -0.23 0.15 0.08 0.05 0.02 0.09 0.23 -0.08 27 8 0.06 0.04 0.01 0.06 0.04 0.02 0.02 0.01 -0.01 28 1 0.11 0.12 0.04 -0.06 -0.12 0.01 -0.05 -0.09 -0.02 29 1 0.08 0.06 -0.16 0.05 0.18 -0.21 -0.01 0.00 0.09 25 26 27 A A A Frequencies -- 932.3454 946.4597 963.4161 Red. masses -- 1.9608 1.9824 1.5547 Frc consts -- 1.0042 1.0463 0.8502 IR Inten -- 5.3321 4.8216 2.0467 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.01 0.06 -0.10 0.03 0.00 -0.01 0.01 2 6 -0.08 -0.02 -0.07 -0.04 0.01 -0.01 0.01 0.00 0.02 3 6 0.03 0.03 0.17 0.00 0.09 -0.06 -0.03 -0.04 0.00 4 6 -0.01 -0.02 -0.09 0.01 -0.07 0.04 0.03 0.03 -0.02 5 6 0.00 0.05 -0.04 0.01 -0.09 0.10 -0.05 -0.03 0.03 6 6 0.06 0.05 0.03 -0.08 0.14 -0.06 0.02 0.00 -0.01 7 1 -0.11 0.05 -0.15 -0.20 0.14 -0.23 0.06 0.01 -0.03 8 1 0.13 -0.18 0.07 -0.03 -0.11 -0.01 0.06 0.01 -0.03 9 6 -0.03 0.02 0.03 0.01 0.01 -0.04 0.02 0.09 0.05 10 6 -0.03 -0.01 -0.01 0.02 0.03 -0.02 -0.03 -0.06 -0.09 11 1 0.05 0.04 0.04 -0.08 -0.13 -0.07 -0.16 -0.13 -0.16 12 1 0.00 -0.02 -0.04 0.04 0.09 0.16 -0.12 -0.04 -0.05 13 1 -0.03 -0.06 -0.08 -0.02 -0.02 0.08 -0.04 0.00 0.02 14 6 0.03 -0.02 0.04 0.01 0.02 -0.03 0.05 0.09 0.06 15 1 -0.10 0.05 -0.05 0.14 -0.11 0.07 -0.25 -0.11 -0.10 16 1 0.14 -0.06 -0.02 -0.06 -0.02 0.06 0.49 -0.42 0.08 17 1 0.09 -0.06 -0.04 -0.16 0.06 0.02 -0.40 0.05 -0.20 18 1 -0.03 0.07 -0.05 0.22 -0.26 0.20 -0.08 -0.27 -0.03 19 1 -0.08 -0.03 -0.17 -0.15 -0.10 -0.14 -0.05 0.01 0.01 20 1 0.00 0.08 -0.21 0.02 0.09 0.14 0.04 0.07 -0.05 21 1 0.10 0.13 0.14 0.23 0.14 0.07 -0.09 -0.04 -0.05 22 1 0.03 0.00 0.14 0.00 -0.08 -0.21 -0.09 -0.07 0.06 23 6 -0.06 -0.02 -0.08 -0.03 0.02 0.02 0.03 0.01 0.00 24 1 -0.07 -0.37 0.37 0.06 -0.02 -0.05 -0.01 0.09 -0.06 25 1 0.19 0.36 -0.09 0.08 0.08 -0.14 -0.05 -0.07 0.05 26 1 0.21 0.19 0.02 -0.02 -0.20 0.11 -0.02 0.03 -0.04 27 8 -0.02 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 28 1 0.07 0.09 0.01 0.15 0.19 0.03 0.02 0.03 0.01 29 1 0.07 -0.15 0.10 0.11 -0.27 0.21 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 966.1682 980.0801 987.8402 Red. masses -- 1.6565 1.7178 1.6499 Frc consts -- 0.9111 0.9722 0.9486 IR Inten -- 1.0797 1.2692 6.8111 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 0.04 0.00 -0.02 0.01 -0.03 0.12 2 6 0.02 0.01 0.04 0.00 0.01 0.02 -0.04 0.00 0.01 3 6 -0.07 -0.07 0.05 -0.04 -0.05 0.06 0.06 -0.06 -0.02 4 6 0.06 0.06 -0.06 0.04 0.05 -0.05 -0.03 0.09 0.02 5 6 -0.07 -0.03 0.02 -0.04 0.01 -0.01 -0.04 0.00 0.00 6 6 0.04 0.03 0.02 0.04 0.05 0.03 0.05 -0.03 -0.09 7 1 -0.01 0.04 -0.10 -0.02 0.06 -0.22 0.36 -0.01 0.00 8 1 0.18 -0.10 0.00 0.13 -0.15 0.04 -0.15 0.15 -0.05 9 6 -0.05 0.03 -0.02 0.08 -0.10 -0.01 -0.01 0.00 -0.01 10 6 -0.05 0.06 0.02 0.09 -0.04 0.03 0.02 0.03 -0.03 11 1 0.20 0.04 0.18 -0.18 0.04 -0.14 -0.07 -0.16 -0.07 12 1 0.23 0.07 0.13 -0.29 -0.10 -0.20 0.09 0.11 0.20 13 1 -0.10 -0.28 -0.26 0.18 0.42 0.34 -0.04 -0.08 0.05 14 6 0.07 -0.04 -0.05 -0.09 0.04 -0.04 0.00 -0.02 0.00 15 1 0.38 -0.18 0.16 -0.03 -0.01 0.00 0.00 0.03 -0.01 16 1 -0.19 0.07 0.09 -0.17 0.08 -0.01 -0.03 0.05 -0.03 17 1 -0.03 0.05 0.13 -0.14 0.06 -0.01 0.12 -0.03 0.03 18 1 -0.25 -0.25 -0.13 -0.21 0.09 -0.09 0.09 -0.13 0.06 19 1 0.01 0.05 -0.12 0.04 0.05 -0.08 0.22 0.14 0.27 20 1 0.06 0.08 -0.05 0.04 0.04 -0.08 -0.05 -0.17 -0.24 21 1 -0.14 -0.17 0.10 -0.11 -0.12 0.07 -0.16 -0.02 -0.23 22 1 -0.12 -0.14 0.05 -0.07 -0.08 0.07 -0.02 0.11 0.23 23 6 0.02 0.03 0.02 -0.02 0.05 0.03 -0.05 0.05 -0.01 24 1 0.05 0.11 -0.12 0.11 0.05 -0.13 0.10 -0.07 -0.02 25 1 -0.02 -0.05 -0.02 0.07 0.06 -0.16 0.15 0.21 -0.22 26 1 -0.05 -0.08 0.02 -0.05 -0.25 0.13 0.01 -0.19 0.13 27 8 -0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.02 -0.02 -0.02 28 1 0.01 0.02 0.01 0.00 0.01 -0.01 0.08 0.13 0.02 29 1 0.02 -0.01 -0.04 0.03 -0.06 0.03 -0.03 -0.09 0.15 31 32 33 A A A Frequencies -- 1015.2806 1041.7513 1046.4831 Red. masses -- 1.5484 1.6784 1.7482 Frc consts -- 0.9404 1.0732 1.1280 IR Inten -- 0.6095 4.8358 2.7509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.06 0.07 -0.09 -0.07 -0.01 0.07 2 6 0.02 0.00 0.02 0.04 -0.02 0.01 -0.01 -0.01 0.02 3 6 -0.03 -0.05 0.06 0.06 -0.04 -0.03 -0.02 -0.07 0.03 4 6 0.00 -0.01 -0.10 -0.07 0.02 0.01 0.00 0.02 -0.10 5 6 0.07 0.01 0.05 0.08 -0.03 -0.02 0.10 0.04 0.09 6 6 -0.06 0.03 0.01 -0.04 0.02 0.10 -0.06 -0.03 -0.06 7 1 -0.21 0.01 0.07 -0.29 0.00 0.03 -0.12 -0.05 0.22 8 1 0.00 -0.01 -0.01 -0.14 -0.17 0.23 -0.06 0.17 -0.13 9 6 0.01 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.01 10 6 0.03 0.05 -0.07 -0.02 0.00 0.00 -0.03 -0.05 0.04 11 1 -0.19 -0.32 -0.19 0.04 0.01 0.04 0.09 0.18 0.10 12 1 0.11 0.19 0.33 0.02 0.00 -0.01 -0.08 -0.15 -0.23 13 1 -0.08 -0.12 0.14 -0.03 -0.06 -0.07 0.05 0.08 -0.09 14 6 -0.04 -0.05 0.06 0.02 0.04 -0.01 0.01 0.03 -0.06 15 1 -0.25 0.25 -0.11 0.03 -0.09 0.02 0.19 -0.17 0.08 16 1 0.04 0.12 -0.14 0.06 -0.09 0.06 -0.10 -0.03 0.09 17 1 0.36 -0.14 -0.02 -0.16 0.06 -0.02 -0.23 0.11 0.03 18 1 0.14 -0.02 0.08 0.16 -0.22 -0.01 0.47 0.08 0.31 19 1 -0.01 0.00 -0.26 0.15 0.06 -0.03 0.02 0.03 -0.28 20 1 0.00 0.02 -0.11 -0.09 -0.20 0.18 0.01 0.00 -0.27 21 1 -0.13 -0.13 0.05 -0.21 -0.17 -0.13 -0.09 -0.07 -0.03 22 1 -0.01 -0.01 0.07 0.24 0.32 0.08 -0.04 -0.01 0.10 23 6 0.03 0.02 0.02 -0.06 0.03 0.01 0.00 0.01 -0.02 24 1 0.03 0.13 -0.12 0.09 -0.13 0.02 0.00 -0.02 0.02 25 1 -0.05 -0.10 0.02 0.15 0.20 -0.20 0.03 0.07 -0.02 26 1 -0.07 -0.04 -0.02 0.03 -0.21 0.16 0.04 0.04 0.00 27 8 0.01 0.01 0.00 -0.05 -0.03 -0.01 0.03 0.03 0.00 28 1 -0.01 -0.01 0.00 -0.09 -0.09 -0.03 0.01 0.00 0.01 29 1 -0.01 0.04 -0.06 0.03 0.10 -0.13 -0.07 0.02 0.05 34 35 36 A A A Frequencies -- 1105.5015 1115.7033 1140.0482 Red. masses -- 1.3844 1.3973 2.1583 Frc consts -- 0.9968 1.0248 1.6527 IR Inten -- 10.8170 18.0110 59.8581 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.00 -0.11 -0.06 0.04 0.12 0.08 0.08 2 6 0.05 0.01 -0.07 0.02 -0.04 0.01 0.06 0.04 0.14 3 6 -0.01 0.02 0.00 0.03 0.00 0.01 -0.07 -0.04 -0.07 4 6 0.04 -0.01 0.01 0.01 -0.03 0.01 0.06 -0.02 -0.02 5 6 -0.01 -0.04 0.03 0.00 0.01 -0.02 -0.03 0.01 0.06 6 6 -0.03 -0.02 -0.02 -0.01 0.00 -0.04 -0.04 -0.01 -0.05 7 1 0.33 0.01 -0.10 -0.07 -0.01 0.05 0.06 -0.01 0.09 8 1 -0.17 0.05 0.03 0.44 0.11 -0.31 0.00 0.12 -0.11 9 6 0.02 0.02 -0.04 -0.03 0.00 -0.02 0.01 0.01 0.02 10 6 -0.05 0.01 0.03 0.01 0.01 0.01 0.01 -0.01 -0.02 11 1 0.17 0.13 0.16 0.00 0.01 0.01 -0.05 -0.06 -0.06 12 1 0.10 -0.03 -0.05 0.01 0.01 0.01 -0.02 0.01 0.02 13 1 -0.03 -0.10 -0.19 0.01 0.02 0.01 0.00 0.02 0.05 14 6 -0.01 0.02 0.05 0.01 0.00 0.02 -0.01 -0.01 -0.01 15 1 -0.19 0.09 -0.07 -0.04 0.01 -0.02 0.05 0.02 0.02 16 1 0.17 -0.07 -0.04 0.08 -0.04 -0.01 -0.06 0.05 -0.01 17 1 0.02 -0.04 -0.09 0.01 -0.02 -0.03 0.04 0.00 0.03 18 1 -0.04 0.51 0.11 -0.25 0.03 -0.17 -0.18 0.16 0.00 19 1 -0.05 -0.02 -0.32 -0.03 -0.04 -0.21 -0.10 -0.05 -0.14 20 1 0.05 0.09 -0.03 0.01 0.02 0.42 0.06 0.09 0.31 21 1 -0.13 -0.16 0.07 -0.16 -0.20 0.03 -0.06 -0.10 -0.01 22 1 -0.04 -0.06 -0.03 0.29 0.32 -0.04 0.09 0.10 -0.14 23 6 -0.04 0.01 0.06 -0.03 0.04 0.00 -0.03 -0.04 -0.08 24 1 0.09 -0.01 -0.07 0.07 -0.04 -0.03 -0.10 -0.21 0.24 25 1 0.03 -0.01 -0.11 0.08 0.12 -0.13 0.09 0.24 0.07 26 1 -0.07 -0.26 0.14 0.01 -0.11 0.09 0.20 0.26 -0.05 27 8 -0.03 -0.02 -0.01 0.05 0.04 0.01 -0.07 -0.08 -0.03 28 1 -0.02 -0.01 -0.01 0.02 0.00 0.02 0.19 0.31 0.06 29 1 0.10 -0.08 0.12 -0.08 -0.05 0.07 -0.08 0.32 -0.23 37 38 39 A A A Frequencies -- 1170.9813 1178.4220 1202.2114 Red. masses -- 1.9339 2.3019 1.6995 Frc consts -- 1.5624 1.8834 1.4473 IR Inten -- 4.2828 0.5181 5.4573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.09 -0.09 -0.08 -0.02 -0.05 -0.06 2 6 0.10 -0.05 0.04 0.03 0.14 0.05 -0.09 -0.07 0.10 3 6 -0.07 0.00 0.00 0.04 -0.07 -0.03 0.01 -0.03 0.00 4 6 0.01 -0.04 -0.06 -0.06 0.06 0.00 0.03 0.02 0.00 5 6 0.03 0.05 0.02 0.04 -0.11 0.01 0.02 -0.02 -0.03 6 6 -0.04 -0.02 -0.01 -0.05 0.06 0.05 0.00 0.02 -0.01 7 1 0.24 0.01 -0.06 0.15 0.10 -0.30 0.23 0.06 -0.20 8 1 0.01 0.07 -0.07 0.13 -0.10 0.00 -0.34 -0.06 0.19 9 6 0.15 0.02 0.12 0.13 0.04 -0.01 -0.04 -0.07 0.08 10 6 -0.06 -0.01 -0.06 -0.05 -0.02 0.00 0.01 0.04 -0.03 11 1 0.02 -0.11 0.00 0.06 0.06 0.06 -0.04 -0.14 -0.05 12 1 0.07 -0.01 0.01 0.03 -0.07 -0.11 0.06 0.10 0.15 13 1 -0.10 -0.18 -0.14 -0.01 -0.05 -0.16 -0.06 -0.11 0.05 14 6 -0.06 0.01 -0.03 -0.04 -0.01 0.01 0.02 0.04 -0.03 15 1 0.00 0.06 0.01 -0.09 0.13 -0.04 0.07 -0.14 0.03 16 1 -0.18 0.12 -0.02 -0.05 0.10 -0.07 -0.01 -0.09 0.10 17 1 -0.03 0.04 0.05 0.06 -0.03 0.00 -0.17 0.08 0.00 18 1 -0.15 -0.13 -0.12 -0.12 0.15 -0.04 -0.04 0.59 0.04 19 1 -0.08 -0.07 0.35 0.17 0.10 0.03 0.03 0.03 -0.12 20 1 0.01 0.04 0.01 -0.08 -0.19 0.07 0.03 0.03 0.17 21 1 0.22 0.18 0.07 -0.04 0.04 -0.21 0.04 0.04 -0.04 22 1 0.04 0.00 -0.14 -0.12 -0.09 0.16 0.14 0.17 0.02 23 6 -0.05 0.02 -0.02 -0.02 -0.06 -0.02 0.04 0.03 -0.04 24 1 0.07 -0.11 0.03 -0.09 -0.14 0.17 -0.02 0.11 -0.07 25 1 0.10 0.17 -0.12 -0.03 0.02 0.13 0.02 0.04 0.01 26 1 0.08 -0.06 0.10 0.08 0.09 -0.01 0.02 0.16 -0.11 27 8 0.00 0.03 0.00 0.05 0.02 0.04 0.02 0.03 0.02 28 1 -0.25 -0.33 -0.08 0.29 0.35 0.09 -0.04 -0.08 -0.02 29 1 0.16 -0.20 0.27 -0.26 -0.15 -0.08 0.00 -0.12 0.00 40 41 42 A A A Frequencies -- 1225.2689 1235.2197 1250.3494 Red. masses -- 1.4834 1.7259 1.7320 Frc consts -- 1.3121 1.5515 1.5954 IR Inten -- 6.1365 1.4575 34.0673 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.04 0.01 -0.03 -0.03 0.01 -0.06 0.01 2 6 -0.08 -0.02 -0.02 -0.09 -0.09 0.02 0.06 -0.01 0.13 3 6 0.03 -0.06 0.03 -0.04 -0.05 0.02 -0.01 -0.03 -0.04 4 6 -0.06 0.05 -0.02 0.03 -0.01 0.00 0.01 0.05 0.04 5 6 0.05 -0.02 0.03 -0.01 0.03 0.06 -0.08 -0.05 -0.03 6 6 -0.04 -0.01 -0.03 -0.01 0.00 0.00 0.05 0.03 -0.01 7 1 -0.10 -0.02 0.12 0.27 0.04 -0.16 -0.23 0.00 0.06 8 1 0.22 0.10 -0.20 -0.28 -0.04 0.16 -0.01 -0.05 0.05 9 6 0.02 -0.01 -0.01 0.04 0.13 -0.09 0.00 0.04 -0.09 10 6 -0.01 0.00 0.01 -0.01 -0.05 0.04 0.00 -0.01 0.02 11 1 0.05 0.02 0.05 -0.01 0.16 0.02 0.02 0.07 0.02 12 1 0.03 -0.01 -0.01 -0.09 -0.13 -0.20 0.00 -0.02 -0.03 13 1 -0.01 -0.01 -0.03 0.08 0.12 -0.08 0.04 0.06 -0.01 14 6 0.00 0.01 0.00 -0.02 -0.05 0.03 -0.01 -0.02 0.04 15 1 -0.02 -0.01 -0.01 -0.01 0.13 0.00 -0.07 0.09 -0.02 16 1 0.01 -0.01 0.01 0.01 0.10 -0.11 0.09 0.02 -0.08 17 1 -0.04 0.01 -0.02 0.19 -0.08 0.02 0.11 -0.07 -0.05 18 1 -0.28 0.06 -0.16 -0.04 -0.28 -0.02 0.19 0.04 0.15 19 1 0.15 0.10 -0.19 -0.02 -0.01 -0.07 0.05 0.07 -0.27 20 1 -0.09 -0.16 0.33 0.03 0.04 0.04 0.00 -0.03 0.07 21 1 0.30 0.41 -0.20 0.18 0.20 -0.03 0.12 0.13 -0.10 22 1 -0.10 -0.08 0.19 0.34 0.38 -0.07 -0.20 -0.20 0.05 23 6 0.04 0.01 0.01 0.03 0.04 0.01 -0.03 0.00 -0.04 24 1 -0.01 0.13 -0.08 0.03 0.15 -0.13 0.00 -0.09 0.05 25 1 -0.04 -0.10 0.03 0.01 -0.02 -0.06 0.08 0.19 -0.02 26 1 -0.06 0.02 -0.06 -0.06 0.03 -0.05 0.12 0.09 0.02 27 8 -0.03 -0.03 -0.02 0.01 0.00 0.01 0.00 0.06 -0.01 28 1 -0.05 -0.05 -0.01 0.05 0.06 0.01 -0.40 -0.52 -0.13 29 1 0.26 -0.04 0.21 -0.04 0.10 -0.17 0.15 0.02 0.00 43 44 45 A A A Frequencies -- 1251.6619 1275.9760 1290.1327 Red. masses -- 1.7932 2.3090 1.4483 Frc consts -- 1.6552 2.2149 1.4202 IR Inten -- 2.5030 0.4800 0.1079 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 -0.02 -0.01 0.07 -0.05 -0.01 0.00 2 6 0.00 0.09 -0.03 -0.07 -0.06 -0.05 0.11 -0.07 -0.04 3 6 0.06 -0.01 -0.02 0.06 0.03 -0.03 0.01 0.00 0.02 4 6 -0.02 -0.03 0.01 0.00 -0.03 0.09 -0.03 0.01 -0.03 5 6 -0.01 0.06 0.01 -0.09 0.02 -0.05 -0.01 0.09 0.01 6 6 0.01 -0.04 0.00 0.09 0.03 -0.04 -0.01 -0.02 0.03 7 1 0.24 -0.02 -0.03 -0.34 -0.01 0.16 0.28 0.02 -0.15 8 1 -0.15 0.01 0.07 -0.14 -0.05 0.10 -0.11 0.00 0.07 9 6 -0.07 0.14 0.10 0.20 0.01 0.13 -0.05 -0.04 0.01 10 6 0.04 -0.05 -0.03 -0.06 0.01 -0.03 0.01 0.01 0.00 11 1 -0.19 -0.03 -0.18 0.02 -0.12 0.02 0.00 -0.03 -0.01 12 1 -0.21 -0.04 -0.06 0.08 -0.03 -0.06 0.00 0.04 0.06 13 1 0.05 0.09 0.12 -0.09 -0.19 -0.17 -0.01 0.00 0.06 14 6 0.01 -0.06 -0.05 -0.04 -0.01 -0.03 0.01 0.01 0.00 15 1 0.23 0.01 0.08 -0.03 0.09 -0.03 0.00 -0.06 0.01 16 1 -0.15 0.07 0.01 -0.20 0.14 -0.01 0.03 -0.05 0.03 17 1 0.14 0.01 0.17 -0.08 0.04 0.06 -0.02 0.01 -0.02 18 1 -0.04 -0.07 -0.02 -0.05 -0.05 -0.04 0.11 -0.15 0.03 19 1 -0.02 -0.02 -0.42 -0.01 -0.01 -0.54 0.04 0.03 -0.22 20 1 -0.02 -0.03 0.26 0.01 0.03 -0.01 -0.04 -0.04 0.36 21 1 -0.19 -0.16 -0.09 -0.09 -0.10 -0.03 0.25 0.29 -0.06 22 1 -0.09 -0.09 0.10 -0.09 -0.08 0.07 -0.26 -0.34 0.07 23 6 0.00 -0.03 0.01 0.01 0.02 0.01 -0.03 0.03 0.01 24 1 -0.04 -0.04 0.06 0.03 0.06 -0.06 0.11 -0.08 -0.02 25 1 -0.04 -0.05 0.07 -0.01 -0.05 -0.05 0.03 0.02 -0.11 26 1 -0.01 -0.02 0.01 -0.05 -0.01 -0.03 0.02 -0.07 0.08 27 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 28 1 -0.10 -0.13 -0.04 0.06 0.07 0.02 0.13 0.16 0.04 29 1 0.16 -0.28 0.26 -0.15 0.28 -0.25 -0.24 0.20 -0.28 46 47 48 A A A Frequencies -- 1308.0468 1317.2603 1331.0181 Red. masses -- 1.8044 1.6166 1.5980 Frc consts -- 1.8190 1.6527 1.6680 IR Inten -- 0.4231 4.5476 5.2375 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.03 -0.03 0.06 -0.04 0.01 -0.05 0.03 2 6 -0.04 -0.12 0.03 0.08 -0.03 0.02 0.00 -0.04 0.04 3 6 0.03 0.06 -0.02 -0.08 -0.06 -0.02 0.04 0.07 -0.02 4 6 -0.01 0.01 0.03 0.00 0.02 0.15 -0.05 -0.03 0.02 5 6 0.03 -0.06 -0.08 0.04 -0.02 -0.05 0.15 0.01 0.09 6 6 -0.12 0.02 0.08 0.00 -0.01 0.01 -0.01 0.03 -0.05 7 1 0.29 0.07 -0.23 -0.11 -0.02 0.03 -0.01 0.03 -0.04 8 1 0.50 0.03 -0.25 0.08 0.04 -0.06 -0.28 0.03 0.09 9 6 -0.01 0.10 0.05 -0.06 0.02 0.03 -0.03 0.00 -0.04 10 6 0.01 -0.02 -0.01 0.02 0.00 -0.02 0.00 -0.01 0.01 11 1 -0.07 0.00 -0.06 -0.04 -0.02 -0.05 0.02 0.05 0.02 12 1 -0.08 -0.03 -0.04 -0.05 0.02 0.04 0.01 -0.01 0.00 13 1 0.01 0.02 0.01 0.00 0.02 0.07 0.03 0.06 0.01 14 6 0.00 -0.03 -0.02 0.01 0.00 -0.01 0.00 0.01 0.00 15 1 0.08 0.03 0.03 0.05 -0.02 0.02 0.02 -0.03 0.02 16 1 -0.07 0.04 0.00 -0.01 -0.02 0.02 0.06 -0.05 0.00 17 1 0.05 0.01 0.07 0.02 0.01 0.03 0.02 0.00 -0.02 18 1 0.20 0.15 0.06 -0.12 0.03 -0.14 -0.60 -0.06 -0.38 19 1 0.04 0.02 0.06 0.00 0.04 -0.42 -0.02 -0.02 -0.02 20 1 0.00 0.01 -0.22 0.01 0.00 -0.60 -0.06 -0.08 -0.29 21 1 -0.09 -0.13 0.06 0.27 0.27 -0.05 -0.17 -0.18 0.03 22 1 -0.16 -0.17 0.03 0.10 0.11 -0.10 -0.20 -0.24 0.01 23 6 0.00 0.03 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.01 24 1 0.05 0.08 -0.11 0.05 -0.04 -0.03 0.01 -0.01 -0.01 25 1 0.07 0.06 -0.11 0.04 0.05 -0.04 0.04 0.06 -0.03 26 1 -0.02 0.07 -0.04 0.05 0.01 0.04 0.03 0.04 0.00 27 8 -0.01 -0.01 -0.02 0.00 -0.02 0.01 0.00 0.02 0.00 28 1 -0.03 -0.03 0.01 0.14 0.19 0.05 -0.10 -0.14 -0.04 29 1 0.19 0.32 -0.20 -0.14 -0.19 0.14 -0.06 0.12 -0.16 49 50 51 A A A Frequencies -- 1349.8456 1369.6557 1407.1101 Red. masses -- 1.9472 1.7837 1.2800 Frc consts -- 2.0904 1.9715 1.4931 IR Inten -- 3.3649 10.7791 5.5717 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 0.02 0.12 -0.09 0.00 0.00 0.00 2 6 -0.06 0.09 0.04 -0.05 -0.11 0.11 -0.01 0.01 -0.01 3 6 0.01 -0.02 -0.02 0.05 0.07 -0.03 0.00 0.00 0.01 4 6 -0.01 -0.03 0.08 -0.01 -0.01 -0.01 0.01 0.00 0.00 5 6 0.00 0.14 -0.02 -0.02 0.04 -0.01 -0.01 0.00 -0.01 6 6 -0.07 -0.02 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 7 1 0.41 0.04 -0.22 -0.02 -0.05 0.09 -0.04 0.00 -0.03 8 1 0.15 0.06 -0.09 0.06 0.03 -0.05 0.01 0.02 -0.01 9 6 0.05 -0.15 -0.05 0.04 0.00 -0.06 0.04 0.00 0.02 10 6 -0.02 0.04 0.01 -0.01 0.01 0.02 -0.04 -0.05 -0.06 11 1 0.08 -0.09 0.08 0.01 -0.01 0.03 0.26 0.22 0.13 12 1 0.13 0.02 0.00 0.04 -0.04 -0.08 0.11 0.09 0.31 13 1 -0.04 -0.07 -0.04 0.01 0.00 -0.06 0.00 0.23 0.22 14 6 -0.01 0.04 0.01 -0.02 0.00 0.02 -0.10 0.05 -0.02 15 1 -0.08 -0.10 -0.02 -0.02 0.00 0.01 0.33 -0.20 0.26 16 1 0.06 -0.05 0.02 0.06 0.01 -0.06 0.28 -0.30 -0.06 17 1 -0.04 -0.01 -0.12 0.05 -0.05 -0.07 0.45 -0.05 -0.01 18 1 0.12 -0.45 -0.07 0.10 -0.15 0.03 0.02 0.01 0.02 19 1 -0.01 -0.01 -0.39 0.00 -0.01 -0.01 -0.04 -0.01 -0.01 20 1 0.01 0.06 -0.20 -0.01 0.01 0.09 0.00 -0.02 0.02 21 1 -0.09 -0.09 -0.03 -0.14 -0.20 0.07 -0.03 0.01 -0.04 22 1 0.06 0.11 0.01 -0.22 -0.23 0.07 0.03 0.00 -0.02 23 6 0.02 -0.03 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.01 24 1 -0.12 0.02 0.08 -0.01 0.12 -0.14 -0.01 0.03 -0.03 25 1 -0.04 0.01 0.14 0.11 0.14 -0.05 0.04 0.01 -0.06 26 1 0.01 0.03 -0.04 0.04 0.18 -0.07 -0.05 0.05 -0.05 27 8 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 28 1 -0.10 -0.13 -0.03 0.15 0.19 0.05 0.00 0.00 0.00 29 1 0.22 0.04 0.01 -0.37 -0.50 0.32 -0.03 0.01 -0.02 52 53 54 A A A Frequencies -- 1411.8630 1426.8600 1438.3025 Red. masses -- 1.4034 1.2334 1.3022 Frc consts -- 1.6483 1.4794 1.5871 IR Inten -- 5.3085 9.1408 6.1054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.04 -0.01 0.01 0.12 -0.02 0.04 2 6 -0.02 -0.06 0.05 -0.01 0.01 -0.01 -0.01 0.01 -0.04 3 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 4 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.01 -0.01 7 1 -0.01 0.00 -0.01 0.04 0.00 -0.04 0.11 0.01 0.09 8 1 0.01 0.02 -0.01 0.03 0.03 -0.03 0.15 -0.09 -0.07 9 6 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 10 6 -0.01 -0.03 -0.02 -0.03 -0.06 -0.07 0.02 0.03 0.02 11 1 0.09 0.14 0.04 0.29 0.31 0.13 -0.06 -0.13 -0.02 12 1 0.02 0.04 0.14 0.07 0.12 0.39 -0.08 -0.04 -0.16 13 1 0.01 0.10 0.07 0.00 0.25 0.26 -0.03 -0.14 -0.03 14 6 0.00 -0.01 0.00 0.07 -0.04 0.01 -0.02 0.01 -0.01 15 1 -0.01 0.07 -0.02 -0.22 0.18 -0.19 0.09 -0.04 0.06 16 1 0.00 0.02 -0.01 -0.22 0.22 0.04 0.06 -0.07 -0.01 17 1 -0.03 0.01 0.03 -0.34 0.05 0.04 0.08 0.00 0.02 18 1 0.01 0.00 0.00 0.01 -0.03 0.00 0.00 0.04 0.01 19 1 0.00 0.00 -0.02 0.03 0.00 -0.03 0.01 0.01 0.00 20 1 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 0.00 -0.01 21 1 -0.02 -0.03 0.01 0.01 -0.01 0.01 -0.02 0.08 -0.09 22 1 -0.04 -0.04 0.00 0.01 0.03 0.01 0.09 0.00 -0.10 23 6 0.05 0.12 -0.10 0.00 -0.03 0.02 0.01 0.01 0.00 24 1 -0.03 -0.28 0.47 -0.04 0.10 -0.09 -0.02 -0.04 0.10 25 1 -0.37 -0.31 0.26 0.09 0.09 -0.03 -0.06 -0.08 0.01 26 1 -0.03 -0.51 0.14 -0.01 0.07 -0.03 -0.06 -0.10 0.00 27 8 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 0.05 0.01 28 1 0.04 0.04 0.01 -0.07 -0.09 -0.02 -0.21 -0.26 -0.06 29 1 0.02 -0.04 0.05 -0.27 -0.10 -0.05 -0.74 -0.20 -0.18 55 56 57 A A A Frequencies -- 1482.6212 1486.6146 1493.5129 Red. masses -- 1.0536 1.0621 1.0530 Frc consts -- 1.3645 1.3830 1.3838 IR Inten -- 3.0964 1.0932 2.4823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 2 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.02 0.02 3 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.01 -0.01 0.00 0.02 0.02 0.00 0.01 0.01 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 0.01 -0.02 0.02 0.00 -0.01 0.01 7 1 0.03 0.00 0.05 -0.12 -0.01 -0.22 -0.04 0.00 -0.09 8 1 0.00 -0.05 0.02 -0.04 0.24 -0.05 -0.02 0.10 -0.02 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 -0.01 0.02 -0.01 -0.02 0.00 0.01 -0.02 0.02 -0.01 11 1 0.19 -0.21 0.13 -0.05 -0.18 0.00 0.20 -0.29 0.15 12 1 0.00 -0.05 -0.16 0.29 -0.06 -0.09 0.13 -0.09 -0.22 13 1 -0.08 -0.01 0.25 0.08 0.21 -0.06 -0.05 0.09 0.25 14 6 -0.02 -0.03 0.01 0.00 -0.01 -0.03 0.01 -0.01 0.00 15 1 0.28 0.34 0.13 -0.08 0.20 -0.10 0.00 0.11 -0.02 16 1 0.26 0.07 -0.31 0.01 -0.27 0.19 0.01 0.00 -0.01 17 1 -0.27 0.04 0.05 0.08 0.15 0.39 -0.07 0.04 0.08 18 1 0.00 0.01 0.00 0.02 0.00 0.01 0.01 -0.01 0.00 19 1 0.17 0.03 0.01 -0.26 -0.04 0.00 -0.08 -0.02 0.00 20 1 0.01 0.17 0.00 -0.02 -0.25 0.01 0.00 -0.08 -0.01 21 1 -0.14 0.08 -0.17 0.04 -0.01 0.05 0.00 -0.03 0.02 22 1 0.08 -0.11 -0.18 -0.01 0.03 0.05 0.00 0.03 0.02 23 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.03 0.03 24 1 0.01 0.09 -0.15 0.01 0.10 -0.15 0.30 -0.33 0.09 25 1 -0.04 0.11 0.23 -0.05 0.11 0.26 -0.07 -0.38 -0.41 26 1 0.20 -0.05 0.15 0.21 -0.07 0.16 -0.10 0.29 -0.17 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.02 0.03 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 29 1 0.07 0.03 0.01 -0.07 -0.02 -0.02 0.02 -0.02 0.02 58 59 60 A A A Frequencies -- 1501.6301 1503.5035 1510.9275 Red. masses -- 1.0595 1.0674 1.0729 Frc consts -- 1.4076 1.4216 1.4432 IR Inten -- 9.4608 11.7168 0.0787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.01 2 6 -0.03 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 3 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 4 6 0.00 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 6 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 -0.01 0.02 -0.02 7 1 0.17 0.01 0.29 0.15 0.01 0.26 0.14 0.01 0.23 8 1 0.07 -0.33 0.06 0.05 -0.30 0.06 0.06 -0.26 0.05 9 6 0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.04 -0.02 10 6 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.01 -0.01 0.02 11 1 0.06 0.06 0.03 0.25 -0.13 0.16 -0.15 0.21 -0.11 12 1 -0.06 0.02 0.04 -0.17 -0.03 -0.16 -0.02 0.06 0.17 13 1 -0.02 -0.02 0.06 -0.13 -0.14 0.31 0.06 -0.01 -0.22 14 6 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.03 15 1 -0.13 -0.14 -0.07 -0.03 0.07 -0.03 0.03 0.40 -0.05 16 1 -0.11 -0.07 0.16 0.02 -0.08 0.04 0.15 -0.29 0.07 17 1 0.15 -0.01 0.01 0.03 0.04 0.11 -0.07 0.20 0.45 18 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.01 19 1 0.05 0.01 0.00 -0.24 -0.04 -0.01 0.06 0.02 -0.01 20 1 0.00 0.06 0.00 -0.02 -0.25 -0.01 0.01 0.07 -0.01 21 1 0.02 -0.04 0.05 0.19 -0.09 0.23 -0.08 0.04 -0.09 22 1 -0.02 0.05 0.06 -0.12 0.13 0.25 0.03 -0.07 -0.10 23 6 -0.04 0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 0.01 24 1 0.39 -0.14 -0.29 -0.23 0.14 0.10 0.00 -0.06 0.09 25 1 -0.21 -0.15 0.18 0.10 0.16 0.02 0.05 -0.07 -0.20 26 1 0.43 0.18 0.23 -0.15 -0.14 -0.05 -0.14 0.08 -0.13 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.02 0.02 0.00 0.01 0.02 0.00 29 1 0.01 0.00 0.00 0.05 0.03 0.00 0.06 0.00 0.03 61 62 63 A A A Frequencies -- 1516.1023 1530.8030 1536.1163 Red. masses -- 1.0700 1.0858 1.0709 Frc consts -- 1.4491 1.4991 1.4888 IR Inten -- 1.2619 9.1253 4.0097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 2 6 0.02 -0.01 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 -0.06 0.00 0.00 0.02 4 6 -0.03 -0.04 0.00 -0.02 -0.02 0.00 0.03 0.03 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 7 1 0.04 0.00 0.10 0.01 0.00 -0.01 0.16 0.01 0.26 8 1 0.01 -0.12 0.03 0.00 0.00 0.00 0.07 -0.32 0.06 9 6 -0.01 0.03 0.00 -0.01 -0.01 0.02 -0.02 0.00 0.03 10 6 -0.03 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 11 1 0.06 -0.28 0.06 -0.14 -0.01 -0.08 -0.13 -0.13 -0.06 12 1 0.32 -0.10 -0.17 0.18 0.00 0.06 0.43 -0.04 0.02 13 1 0.06 0.28 0.08 0.09 0.15 -0.16 0.16 0.38 -0.16 14 6 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.02 15 1 -0.17 -0.15 -0.10 0.21 0.14 0.12 0.08 -0.08 0.07 16 1 -0.16 -0.11 0.24 0.20 0.05 -0.22 0.00 0.21 -0.15 17 1 0.18 0.01 0.07 -0.14 0.00 -0.03 -0.12 -0.08 -0.23 18 1 -0.02 0.01 0.00 -0.02 0.01 -0.01 0.01 0.02 -0.01 19 1 0.42 0.07 0.02 0.21 0.03 0.01 -0.29 -0.05 -0.03 20 1 0.03 0.42 0.01 0.01 0.21 0.00 -0.02 -0.30 -0.01 21 1 -0.01 0.02 -0.03 0.31 -0.17 0.39 -0.07 0.05 -0.09 22 1 0.01 -0.03 -0.04 -0.18 0.27 0.44 0.05 -0.06 -0.10 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.17 0.08 0.10 0.05 -0.04 -0.01 -0.02 0.00 0.02 25 1 0.07 0.10 -0.01 -0.03 -0.04 0.01 0.01 0.01 -0.01 26 1 -0.13 -0.10 -0.05 0.04 0.01 0.02 -0.03 -0.01 -0.01 27 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 1 0.01 0.01 0.00 -0.03 -0.03 -0.01 0.01 0.01 0.00 29 1 0.02 0.00 0.01 -0.09 -0.02 -0.04 0.02 0.01 0.00 64 65 66 A A A Frequencies -- 3036.8650 3042.6124 3047.2573 Red. masses -- 1.0849 1.0369 1.0406 Frc consts -- 5.8953 5.6557 5.6931 IR Inten -- 32.4136 23.9922 8.9082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.06 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 -0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.14 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 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 0.00 0.02 0.02 11 1 0.02 0.00 -0.03 -0.01 0.00 0.02 0.24 -0.01 -0.36 12 1 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.03 -0.34 0.14 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.16 0.06 -0.03 14 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.03 -0.01 15 1 -0.01 0.00 0.01 -0.06 0.01 0.09 -0.29 0.06 0.49 16 1 0.00 0.00 0.00 -0.03 -0.03 -0.04 -0.15 -0.16 -0.19 17 1 0.00 0.00 0.00 0.02 0.10 -0.04 0.08 0.43 -0.18 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 21 1 -0.07 0.08 0.08 0.02 -0.02 -0.02 -0.01 0.01 0.01 22 1 0.03 -0.02 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.02 23 6 0.00 0.00 0.00 0.01 0.03 -0.04 0.00 0.00 0.00 24 1 -0.02 -0.02 -0.02 -0.25 -0.27 -0.23 0.04 0.04 0.03 25 1 0.04 -0.03 0.02 0.47 -0.30 0.20 -0.04 0.03 -0.02 26 1 -0.03 0.02 0.04 -0.34 0.23 0.50 0.04 -0.03 -0.06 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.30 -0.62 -0.68 -0.02 0.04 0.05 -0.01 0.02 0.02 67 68 69 A A A Frequencies -- 3051.8768 3068.8279 3073.1649 Red. masses -- 1.0413 1.0604 1.0616 Frc consts -- 5.7144 5.8841 5.9072 IR Inten -- 47.7410 33.9825 21.6814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -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 -0.01 -0.06 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.04 7 1 0.00 0.04 0.00 0.01 -0.08 -0.01 -0.04 0.66 0.06 8 1 -0.02 -0.01 -0.04 0.03 0.02 0.06 -0.30 -0.22 -0.58 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.32 0.02 0.48 0.01 0.00 -0.01 0.03 0.00 -0.05 12 1 0.04 0.46 -0.19 0.00 -0.01 0.00 0.00 -0.02 0.01 13 1 0.22 -0.09 0.05 -0.01 0.00 0.00 0.03 -0.01 0.01 14 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.21 0.04 0.35 0.02 0.00 -0.03 0.01 0.00 -0.01 16 1 -0.12 -0.11 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.06 0.31 -0.13 -0.01 -0.03 0.01 0.00 0.00 0.00 18 1 0.01 0.00 -0.02 0.02 0.01 -0.03 -0.10 -0.03 0.18 19 1 0.00 0.01 0.00 0.07 -0.29 -0.01 0.03 -0.13 0.00 20 1 0.02 0.00 0.00 -0.22 0.03 0.00 -0.06 0.01 0.00 21 1 -0.03 0.03 0.03 -0.37 0.42 0.41 -0.02 0.02 0.02 22 1 0.03 -0.02 0.03 0.41 -0.29 0.30 0.02 -0.01 0.01 23 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.03 0.03 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 25 1 -0.05 0.03 -0.02 0.02 -0.01 0.01 0.01 0.00 0.00 26 1 0.05 -0.03 -0.07 -0.01 0.01 0.02 0.00 0.00 0.01 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 -0.02 -0.02 -0.04 0.07 0.08 -0.03 0.07 0.08 70 71 72 A A A Frequencies -- 3077.9256 3095.3839 3103.3493 Red. masses -- 1.0635 1.0859 1.1012 Frc consts -- 5.9363 6.1302 6.2484 IR Inten -- 30.9495 37.5798 6.9398 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 -0.03 0.01 -0.01 0.01 0.01 -0.01 0.00 4 6 -0.03 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.02 0.04 0.01 -0.07 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.02 -0.17 -0.02 0.00 0.01 0.00 8 1 -0.03 -0.02 -0.05 0.07 0.05 0.13 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 0.03 -0.03 11 1 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.18 0.02 0.27 12 1 0.00 0.00 0.00 0.00 0.03 -0.01 -0.03 -0.35 0.13 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 14 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.03 0.05 15 1 0.03 -0.01 -0.05 -0.01 0.00 0.02 0.23 -0.06 -0.38 16 1 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.02 17 1 0.00 -0.02 0.01 0.00 0.03 -0.01 0.08 0.46 -0.18 18 1 -0.16 -0.05 0.27 -0.46 -0.14 0.76 0.02 0.01 -0.04 19 1 -0.15 0.64 0.02 0.06 -0.29 -0.01 0.01 -0.03 0.00 20 1 0.55 -0.07 0.01 -0.08 0.01 0.00 0.04 0.00 0.00 21 1 -0.13 0.15 0.15 0.01 0.00 0.00 -0.03 0.04 0.04 22 1 0.19 -0.13 0.14 -0.10 0.07 -0.08 -0.05 0.03 -0.04 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.01 24 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 25 1 0.01 0.00 0.00 0.02 -0.01 0.01 0.30 -0.19 0.14 26 1 -0.01 0.00 0.01 0.02 -0.01 -0.03 0.19 -0.12 -0.29 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.02 0.02 0.01 -0.02 -0.02 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3105.1208 3106.1774 3109.9600 Red. masses -- 1.1040 1.1020 1.0999 Frc consts -- 6.2713 6.2647 6.2675 IR Inten -- 6.5336 18.0608 32.7292 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 0.05 -0.04 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 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 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 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 -0.01 -0.02 0.03 -0.02 -0.02 0.03 -0.02 -0.03 0.04 11 1 0.14 -0.02 -0.21 0.16 -0.02 -0.24 0.22 -0.03 -0.34 12 1 0.02 0.27 -0.10 0.03 0.32 -0.12 0.04 0.44 -0.17 13 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 14 6 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.03 0.05 15 1 -0.05 0.01 0.09 -0.03 0.01 0.05 0.24 -0.06 -0.39 16 1 0.02 0.02 0.02 0.01 0.01 0.01 -0.05 -0.05 -0.04 17 1 -0.02 -0.11 0.04 -0.01 -0.08 0.03 0.08 0.48 -0.19 18 1 0.07 0.02 -0.11 -0.02 -0.01 0.04 0.00 0.00 -0.01 19 1 0.04 -0.20 -0.01 -0.03 0.17 0.01 0.01 -0.04 0.00 20 1 0.37 -0.04 0.01 -0.27 0.03 -0.01 0.02 0.00 0.00 21 1 -0.23 0.26 0.28 0.15 -0.17 -0.18 0.01 -0.01 -0.02 22 1 -0.36 0.25 -0.28 0.24 -0.16 0.19 0.01 -0.01 0.01 23 6 -0.03 0.02 0.01 -0.04 0.04 0.02 0.02 -0.02 -0.01 24 1 -0.05 -0.04 -0.03 -0.09 -0.08 -0.06 0.03 0.03 0.02 25 1 0.21 -0.13 0.10 0.36 -0.23 0.17 -0.18 0.11 -0.08 26 1 0.14 -0.09 -0.22 0.25 -0.16 -0.39 -0.11 0.07 0.17 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 0.03 0.04 0.01 -0.02 -0.02 0.00 0.00 -0.01 76 77 78 A A A Frequencies -- 3118.3029 3123.5764 3132.6398 Red. masses -- 1.1062 1.1054 1.1006 Frc consts -- 6.3377 6.3546 6.3637 IR Inten -- 11.4510 57.9602 11.4012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.02 -0.06 -0.04 0.01 0.04 0.03 0.00 0.00 0.00 7 1 -0.05 0.58 0.04 0.03 -0.39 -0.03 0.00 0.01 0.00 8 1 0.26 0.17 0.50 -0.16 -0.11 -0.31 0.01 0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.02 0.00 -0.02 12 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 0.04 -0.02 13 1 -0.06 0.02 -0.01 0.03 -0.01 0.01 0.01 -0.01 0.00 14 6 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 15 1 0.01 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 0.02 16 1 -0.05 -0.05 -0.06 -0.07 -0.07 -0.08 0.01 0.01 0.01 17 1 -0.01 -0.04 0.02 -0.01 -0.07 0.03 -0.01 -0.04 0.02 18 1 0.00 0.00 -0.01 0.04 0.01 -0.06 0.00 0.00 0.00 19 1 0.05 -0.25 -0.01 0.09 -0.45 -0.02 0.00 -0.01 0.00 20 1 0.36 -0.03 0.00 0.52 -0.05 0.01 0.01 0.00 0.00 21 1 0.10 -0.12 -0.12 0.15 -0.18 -0.19 0.01 -0.01 -0.01 22 1 0.15 -0.11 0.12 0.21 -0.15 0.17 0.02 -0.01 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.06 24 1 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 0.51 0.55 0.45 25 1 0.01 -0.01 0.00 0.02 -0.01 0.01 0.31 -0.21 0.13 26 1 0.02 -0.01 -0.02 0.01 -0.01 -0.02 -0.13 0.07 0.16 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 0.04 0.04 0.03 -0.05 -0.06 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3150.1468 3177.2217 3897.9279 Red. masses -- 1.0965 1.0946 1.0665 Frc consts -- 6.4110 6.5106 9.5475 IR Inten -- 20.5732 5.7480 44.5871 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.04 0.03 0.08 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 -0.08 0.04 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.10 0.00 -0.17 0.00 0.00 0.00 12 1 0.00 0.01 0.00 -0.03 -0.17 0.07 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.87 -0.32 0.21 0.00 0.00 0.00 14 6 -0.04 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.11 0.01 0.16 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.51 0.48 0.59 0.01 0.01 0.01 0.00 0.00 0.00 17 1 0.04 0.25 -0.12 0.00 0.00 0.00 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.14 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.08 -0.06 0.06 0.00 0.00 0.00 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 -0.01 -0.01 -0.01 0.00 0.00 0.00 25 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 0.02 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.75 0.58 -0.32 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 8 and mass 15.99491 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 154.13577 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1274.418231531.825451640.60314 X 0.99920 -0.03959 0.00545 Y 0.03952 0.99914 0.01261 Z -0.00595 -0.01239 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06796 0.05654 0.05279 Rotational constants (GHZ): 1.41613 1.17816 1.10005 Zero-point vibrational energy 699767.2 (Joules/Mol) 167.24838 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 148.46 256.83 304.00 337.45 364.81 (Kelvin) 381.56 396.81 419.50 421.95 512.83 564.41 585.60 610.55 628.36 716.42 770.43 852.94 923.68 954.09 1073.42 1154.58 1240.40 1262.60 1276.48 1341.44 1361.74 1386.14 1390.10 1410.11 1421.28 1460.76 1498.85 1505.65 1590.57 1605.25 1640.27 1684.78 1695.48 1729.71 1762.89 1777.20 1798.97 1800.86 1835.84 1856.21 1881.99 1895.24 1915.04 1942.12 1970.63 2024.52 2031.35 2052.93 2069.39 2133.16 2138.90 2148.83 2160.51 2163.20 2173.88 2181.33 2202.48 2210.13 4369.37 4377.64 4384.32 4390.96 4415.35 4421.59 4428.44 4453.56 4465.02 4467.57 4469.09 4474.53 4486.54 4494.12 4507.16 4532.35 4571.31 5608.24 Zero-point correction= 0.266527 (Hartree/Particle) Thermal correction to Energy= 0.277410 Thermal correction to Enthalpy= 0.278355 Thermal correction to Gibbs Free Energy= 0.231880 Sum of electronic and zero-point Energies= -466.816333 Sum of electronic and thermal Energies= -466.805450 Sum of electronic and thermal Enthalpies= -466.804506 Sum of electronic and thermal Free Energies= -466.850980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 174.078 45.331 97.814 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.008 Rotational 0.889 2.981 29.550 Vibrational 172.300 39.369 27.256 Vibration 1 0.605 1.947 3.393 Vibration 2 0.629 1.869 2.344 Vibration 3 0.643 1.824 2.032 Vibration 4 0.654 1.788 1.844 Vibration 5 0.665 1.757 1.706 Vibration 6 0.671 1.737 1.627 Vibration 7 0.677 1.718 1.560 Vibration 8 0.687 1.689 1.465 Vibration 9 0.688 1.686 1.455 Vibration 10 0.732 1.562 1.138 Vibration 11 0.760 1.487 0.991 Vibration 12 0.772 1.455 0.937 Vibration 13 0.786 1.417 0.877 Vibration 14 0.797 1.390 0.837 Vibration 15 0.853 1.255 0.663 Vibration 16 0.890 1.172 0.575 Vibration 17 0.950 1.047 0.462 Q Log10(Q) Ln(Q) Total Bot 0.220176-106 -106.657229 -245.587347 Total V=0 0.864044D+16 15.936536 36.695229 Vib (Bot) 0.456932-120 -120.340149 -277.093432 Vib (Bot) 1 0.198769D+01 0.298349 0.686975 Vib (Bot) 2 0.112575D+01 0.051443 0.118452 Vib (Bot) 3 0.939520D+00 -0.027094 -0.062386 Vib (Bot) 4 0.838085D+00 -0.076712 -0.176636 Vib (Bot) 5 0.768422D+00 -0.114400 -0.263416 Vib (Bot) 6 0.730518D+00 -0.136369 -0.314002 Vib (Bot) 7 0.698643D+00 -0.155745 -0.358616 Vib (Bot) 8 0.655319D+00 -0.183547 -0.422634 Vib (Bot) 9 0.650903D+00 -0.186483 -0.429394 Vib (Bot) 10 0.515451D+00 -0.287813 -0.662713 Vib (Bot) 11 0.456903D+00 -0.340176 -0.783284 Vib (Bot) 12 0.435656D+00 -0.360856 -0.830902 Vib (Bot) 13 0.412396D+00 -0.384686 -0.885771 Vib (Bot) 14 0.396854D+00 -0.401369 -0.924187 Vib (Bot) 15 0.330670D+00 -0.480605 -1.106634 Vib (Bot) 16 0.297142D+00 -0.527036 -1.213546 Vib (Bot) 17 0.253738D+00 -0.595614 -1.371452 Vib (V=0) 0.179315D+03 2.253616 5.189144 Vib (V=0) 1 0.254962D+01 0.406475 0.935943 Vib (V=0) 2 0.173180D+01 0.238497 0.549159 Vib (V=0) 3 0.156428D+01 0.194315 0.447428 Vib (V=0) 4 0.147590D+01 0.169058 0.389270 Vib (V=0) 5 0.141677D+01 0.151300 0.348382 Vib (V=0) 6 0.138524D+01 0.141526 0.325876 Vib (V=0) 7 0.135913D+01 0.133260 0.306844 Vib (V=0) 8 0.132428D+01 0.121981 0.280871 Vib (V=0) 9 0.132078D+01 0.120830 0.278220 Vib (V=0) 10 0.121812D+01 0.085688 0.197305 Vib (V=0) 11 0.117732D+01 0.070894 0.163239 Vib (V=0) 12 0.116317D+01 0.065644 0.151150 Vib (V=0) 13 0.114813D+01 0.059990 0.138133 Vib (V=0) 14 0.113835D+01 0.056277 0.129581 Vib (V=0) 15 0.109945D+01 0.041176 0.094812 Vib (V=0) 16 0.108163D+01 0.034079 0.078469 Vib (V=0) 17 0.106070D+01 0.025592 0.058928 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.752160D+08 7.876310 18.135875 Rotational 0.640632D+06 5.806609 13.370211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001734 0.000001911 0.000000736 2 6 0.000005693 0.000018704 0.000009758 3 6 -0.000005701 -0.000009434 -0.000011021 4 6 -0.000016231 -0.000028767 -0.000031753 5 6 -0.000008038 0.000024531 0.000015415 6 6 -0.000012679 -0.000001748 -0.000016591 7 1 -0.000015662 -0.000001417 -0.000008882 8 1 -0.000016687 0.000008105 0.000003861 9 6 0.000017332 -0.000014300 -0.000004234 10 6 -0.000013716 0.000010219 0.000011984 11 1 -0.000003138 0.000006233 0.000006908 12 1 0.000002484 0.000010173 0.000015110 13 1 -0.000009115 0.000013324 0.000010380 14 6 0.000006490 -0.000002067 0.000003875 15 1 0.000004428 -0.000005437 -0.000002590 16 1 0.000012067 -0.000008392 -0.000011210 17 1 0.000011919 -0.000002489 0.000002367 18 1 -0.000010374 -0.000008975 -0.000015769 19 1 -0.000002676 -0.000007899 -0.000016175 20 1 0.000001861 -0.000015294 -0.000014440 21 1 0.000006000 -0.000006576 -0.000010114 22 1 0.000014992 -0.000009700 -0.000007871 23 6 0.000011860 -0.000012868 -0.000003489 24 1 0.000007711 0.000002477 0.000014405 25 1 0.000018547 0.000004539 0.000012135 26 1 0.000017278 0.000006686 0.000017326 27 8 -0.000013828 0.000015864 0.000009447 28 1 -0.000008534 0.000006810 0.000019690 29 1 -0.000000551 0.000005786 0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031753 RMS 0.000011659 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019021 RMS 0.000003117 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 --- 0.00079 0.00210 0.00285 0.00295 0.00456 Eigenvalues --- 0.00861 0.01888 0.02139 0.02335 0.02794 Eigenvalues --- 0.03141 0.03554 0.03930 0.04028 0.04109 Eigenvalues --- 0.04234 0.04340 0.04409 0.04437 0.04460 Eigenvalues --- 0.04506 0.04593 0.04824 0.05122 0.05447 Eigenvalues --- 0.05625 0.05684 0.05706 0.05930 0.05983 Eigenvalues --- 0.06226 0.06767 0.07597 0.08524 0.08679 Eigenvalues --- 0.09006 0.10230 0.10368 0.11694 0.11846 Eigenvalues --- 0.12115 0.12326 0.13012 0.14599 0.14736 Eigenvalues --- 0.14906 0.15037 0.15208 0.16127 0.16424 Eigenvalues --- 0.20226 0.20755 0.21899 0.22341 0.23813 Eigenvalues --- 0.25401 0.25899 0.26757 0.28445 0.29356 Eigenvalues --- 0.31224 0.32108 0.32641 0.33454 0.33464 Eigenvalues --- 0.33554 0.33610 0.33640 0.33838 0.33903 Eigenvalues --- 0.33950 0.34032 0.34201 0.34288 0.34314 Eigenvalues --- 0.34461 0.34809 0.35385 0.36100 0.38070 Eigenvalues --- 0.54654 Angle between quadratic step and forces= 73.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015575 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91682 0.00000 0.00000 0.00001 0.00001 2.91683 R2 2.93318 0.00000 0.00000 0.00001 0.00001 2.93319 R3 2.68556 0.00000 0.00000 0.00000 0.00000 2.68556 R4 2.06852 0.00001 0.00000 0.00002 0.00002 2.06853 R5 2.91692 -0.00001 0.00000 -0.00003 -0.00003 2.91688 R6 2.94748 0.00000 0.00000 0.00004 0.00004 2.94752 R7 2.85719 -0.00001 0.00000 -0.00003 -0.00003 2.85716 R8 2.93357 0.00001 0.00000 0.00006 0.00006 2.93363 R9 2.06062 0.00000 0.00000 0.00001 0.00001 2.06063 R10 2.05857 0.00000 0.00000 0.00000 0.00000 2.05857 R11 2.90743 -0.00002 0.00000 -0.00009 -0.00009 2.90734 R12 2.05897 0.00000 0.00000 0.00000 0.00000 2.05897 R13 2.05735 0.00000 0.00000 0.00001 0.00001 2.05736 R14 2.90468 0.00000 0.00000 0.00001 0.00001 2.90469 R15 2.92311 -0.00001 0.00000 -0.00007 -0.00007 2.92304 R16 2.05920 0.00001 0.00000 0.00003 0.00003 2.05923 R17 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R18 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05911 R19 2.88871 0.00000 0.00000 0.00002 0.00002 2.88873 R20 2.88979 0.00000 0.00000 0.00000 0.00000 2.88979 R21 2.06429 0.00000 0.00000 0.00000 0.00000 2.06430 R22 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R23 2.04939 0.00000 0.00000 0.00000 0.00000 2.04940 R24 2.06326 0.00000 0.00000 0.00001 0.00001 2.06327 R25 2.05447 0.00000 0.00000 -0.00001 -0.00001 2.05446 R26 2.06265 0.00000 0.00000 -0.00001 -0.00001 2.06264 R27 2.05818 0.00000 0.00000 0.00001 0.00001 2.05819 R28 2.06273 0.00000 0.00000 0.00001 0.00001 2.06274 R29 2.06355 0.00000 0.00000 0.00001 0.00001 2.06356 R30 1.81391 -0.00001 0.00000 -0.00001 -0.00001 1.81390 A1 1.80333 0.00000 0.00000 0.00001 0.00001 1.80334 A2 1.93164 0.00000 0.00000 -0.00002 -0.00002 1.93162 A3 1.90610 0.00000 0.00000 -0.00001 -0.00001 1.90609 A4 1.98308 0.00000 0.00000 -0.00001 -0.00001 1.98307 A5 1.94669 0.00000 0.00000 0.00002 0.00002 1.94671 A6 1.89124 0.00000 0.00000 0.00001 0.00001 1.89125 A7 1.82191 0.00000 0.00000 -0.00004 -0.00004 1.82186 A8 1.79932 0.00000 0.00000 0.00000 0.00000 1.79932 A9 1.98975 0.00000 0.00000 -0.00002 -0.00002 1.98973 A10 1.77002 0.00000 0.00000 -0.00001 -0.00001 1.77001 A11 1.99861 0.00001 0.00000 0.00012 0.00012 1.99872 A12 2.05349 0.00000 0.00000 -0.00005 -0.00005 2.05344 A13 1.81537 0.00000 0.00000 0.00000 0.00000 1.81537 A14 1.94116 0.00000 0.00000 -0.00002 -0.00002 1.94114 A15 1.92517 0.00000 0.00000 0.00005 0.00005 1.92522 A16 1.96875 0.00000 0.00000 -0.00001 -0.00001 1.96873 A17 1.94812 0.00000 0.00000 0.00001 0.00001 1.94813 A18 1.86652 0.00000 0.00000 -0.00002 -0.00002 1.86650 A19 1.79125 0.00000 0.00000 -0.00001 -0.00001 1.79124 A20 1.96436 0.00000 0.00000 -0.00002 -0.00002 1.96434 A21 1.94632 0.00000 0.00000 -0.00002 -0.00002 1.94630 A22 1.94365 0.00000 0.00000 0.00008 0.00008 1.94373 A23 1.94979 0.00000 0.00000 -0.00002 -0.00002 1.94977 A24 1.87004 0.00000 0.00000 -0.00001 -0.00001 1.87003 A25 1.86162 0.00000 0.00000 0.00001 0.00001 1.86163 A26 1.79378 0.00000 0.00000 0.00001 0.00001 1.79379 A27 1.99535 0.00000 0.00000 -0.00001 -0.00001 1.99534 A28 1.78777 0.00000 0.00000 0.00003 0.00003 1.78780 A29 1.99020 0.00000 0.00000 -0.00007 -0.00007 1.99013 A30 2.01177 0.00000 0.00000 0.00004 0.00004 2.01181 A31 1.80267 0.00000 0.00000 -0.00002 -0.00002 1.80265 A32 1.96697 0.00000 0.00000 0.00004 0.00004 1.96701 A33 1.90615 0.00000 0.00000 0.00001 0.00001 1.90616 A34 1.95374 0.00000 0.00000 -0.00002 -0.00002 1.95372 A35 1.95070 0.00000 0.00000 -0.00005 -0.00005 1.95065 A36 1.88370 0.00000 0.00000 0.00003 0.00003 1.88373 A37 1.63174 0.00000 0.00000 0.00001 0.00001 1.63174 A38 2.00529 0.00000 0.00000 0.00000 0.00000 2.00529 A39 1.98311 0.00000 0.00000 -0.00002 -0.00002 1.98309 A40 1.99288 0.00000 0.00000 0.00004 0.00004 1.99292 A41 1.98483 0.00000 0.00000 0.00001 0.00001 1.98483 A42 1.86439 0.00000 0.00000 -0.00002 -0.00002 1.86437 A43 1.91303 -0.00001 0.00000 -0.00004 -0.00004 1.91299 A44 1.91750 0.00000 0.00000 0.00000 0.00000 1.91749 A45 1.98342 0.00000 0.00000 -0.00001 -0.00001 1.98342 A46 1.87503 0.00000 0.00000 0.00003 0.00003 1.87506 A47 1.90027 0.00000 0.00000 0.00002 0.00002 1.90029 A48 1.87119 0.00000 0.00000 0.00001 0.00001 1.87120 A49 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A50 1.98960 -0.00001 0.00000 -0.00004 -0.00004 1.98956 A51 1.92199 0.00000 0.00000 -0.00002 -0.00002 1.92197 A52 1.87946 0.00000 0.00000 0.00002 0.00002 1.87948 A53 1.87237 0.00000 0.00000 0.00001 0.00001 1.87238 A54 1.88109 0.00000 0.00000 0.00003 0.00003 1.88111 A55 1.93892 -0.00001 0.00000 -0.00005 -0.00005 1.93887 A56 1.93257 0.00001 0.00000 0.00005 0.00005 1.93261 A57 1.92917 0.00001 0.00000 0.00007 0.00007 1.92923 A58 1.90161 0.00000 0.00000 -0.00001 -0.00001 1.90160 A59 1.87742 0.00000 0.00000 0.00004 0.00004 1.87746 A60 1.88234 -0.00001 0.00000 -0.00010 -0.00010 1.88224 A61 1.89176 -0.00001 0.00000 -0.00006 -0.00006 1.89170 D1 1.28564 0.00000 0.00000 0.00000 0.00000 1.28564 D2 -0.55796 0.00000 0.00000 0.00003 0.00003 -0.55793 D3 -2.80421 0.00000 0.00000 0.00011 0.00011 -2.80410 D4 -2.86874 0.00000 0.00000 -0.00002 -0.00002 -2.86875 D5 1.57084 0.00000 0.00000 0.00001 0.00001 1.57086 D6 -0.67541 0.00000 0.00000 0.00009 0.00009 -0.67532 D7 -0.78812 0.00000 0.00000 -0.00003 -0.00003 -0.78814 D8 -2.63172 0.00000 0.00000 0.00000 0.00000 -2.63172 D9 1.40521 0.00000 0.00000 0.00008 0.00008 1.40529 D10 -0.05526 0.00000 0.00000 0.00000 0.00000 -0.05526 D11 -2.16698 0.00000 0.00000 0.00001 0.00001 -2.16697 D12 2.02281 0.00000 0.00000 -0.00006 -0.00006 2.02275 D13 -2.14918 0.00000 0.00000 0.00003 0.00003 -2.14915 D14 2.02229 0.00000 0.00000 0.00004 0.00004 2.02233 D15 -0.07110 0.00000 0.00000 -0.00003 -0.00003 -0.07114 D16 1.99016 0.00000 0.00000 0.00000 0.00000 1.99016 D17 -0.12156 0.00000 0.00000 0.00002 0.00002 -0.12155 D18 -2.21496 0.00000 0.00000 -0.00005 -0.00005 -2.21501 D19 3.09763 0.00000 0.00000 0.00086 0.00086 3.09849 D20 -1.16598 0.00000 0.00000 0.00085 0.00085 -1.16513 D21 1.00806 0.00000 0.00000 0.00088 0.00088 1.00894 D22 -1.24917 0.00000 0.00000 -0.00004 -0.00004 -1.24922 D23 0.87478 0.00000 0.00000 -0.00007 -0.00007 0.87471 D24 2.94282 0.00000 0.00000 -0.00008 -0.00008 2.94274 D25 0.61626 0.00000 0.00000 -0.00006 -0.00006 0.61620 D26 2.74021 0.00000 0.00000 -0.00009 -0.00009 2.74012 D27 -1.47494 0.00000 0.00000 -0.00010 -0.00010 -1.47504 D28 2.84628 0.00000 0.00000 -0.00006 -0.00006 2.84621 D29 -1.31296 0.00000 0.00000 -0.00009 -0.00009 -1.31305 D30 0.75508 0.00000 0.00000 -0.00010 -0.00010 0.75498 D31 0.92603 0.00000 0.00000 -0.00003 -0.00003 0.92601 D32 -1.14631 0.00000 0.00000 -0.00008 -0.00008 -1.14638 D33 2.98228 0.00000 0.00000 -0.00003 -0.00003 2.98226 D34 -0.95703 0.00000 0.00000 0.00002 0.00002 -0.95701 D35 -3.02937 0.00000 0.00000 -0.00003 -0.00003 -3.02940 D36 1.09922 0.00000 0.00000 0.00002 0.00002 1.09924 D37 3.13214 0.00000 0.00000 -0.00009 -0.00009 3.13205 D38 1.05980 -0.00001 0.00000 -0.00014 -0.00014 1.05966 D39 -1.09480 0.00000 0.00000 -0.00009 -0.00009 -1.09489 D40 1.05531 0.00000 0.00000 -0.00033 -0.00033 1.05498 D41 -3.11234 0.00000 0.00000 -0.00035 -0.00035 -3.11270 D42 -1.02749 0.00000 0.00000 -0.00040 -0.00040 -1.02789 D43 -3.13117 0.00000 0.00000 -0.00031 -0.00031 -3.13148 D44 -1.01564 0.00000 0.00000 -0.00033 -0.00033 -1.01597 D45 1.06921 0.00000 0.00000 -0.00038 -0.00038 1.06883 D46 -1.05456 0.00000 0.00000 -0.00027 -0.00027 -1.05483 D47 1.06097 0.00000 0.00000 -0.00029 -0.00029 1.06068 D48 -3.13737 0.00000 0.00000 -0.00034 -0.00034 -3.13770 D49 -0.00585 0.00000 0.00000 0.00006 0.00006 -0.00579 D50 2.08539 0.00000 0.00000 0.00014 0.00014 2.08553 D51 -2.09552 0.00000 0.00000 0.00010 0.00010 -2.09543 D52 -2.11136 0.00000 0.00000 0.00009 0.00009 -2.11127 D53 -0.02013 0.00000 0.00000 0.00017 0.00017 -0.01995 D54 2.08215 0.00000 0.00000 0.00013 0.00013 2.08228 D55 2.06973 0.00000 0.00000 0.00012 0.00012 2.06985 D56 -2.12222 0.00000 0.00000 0.00020 0.00020 -2.12202 D57 -0.01995 0.00000 0.00000 0.00016 0.00016 -0.01979 D58 1.25787 0.00000 0.00000 -0.00002 -0.00002 1.25785 D59 -0.61582 0.00000 0.00000 -0.00007 -0.00007 -0.61589 D60 -2.80879 0.00000 0.00000 -0.00012 -0.00012 -2.80890 D61 -0.84770 0.00000 0.00000 -0.00003 -0.00003 -0.84773 D62 -2.72139 0.00000 0.00000 -0.00008 -0.00008 -2.72147 D63 1.36883 0.00000 0.00000 -0.00012 -0.00012 1.36871 D64 -2.93806 0.00000 0.00000 -0.00006 -0.00006 -2.93812 D65 1.47144 0.00000 0.00000 -0.00011 -0.00011 1.47133 D66 -0.72153 0.00000 0.00000 -0.00016 -0.00016 -0.72168 D67 -1.22188 0.00000 0.00000 -0.00003 -0.00003 -1.22191 D68 0.89879 0.00000 0.00000 0.00000 0.00000 0.89879 D69 3.01432 0.00000 0.00000 -0.00001 -0.00001 3.01431 D70 0.65608 0.00000 0.00000 0.00000 0.00000 0.65608 D71 2.77675 0.00000 0.00000 0.00003 0.00003 2.77678 D72 -1.39091 0.00000 0.00000 0.00002 0.00002 -1.39089 D73 2.84172 0.00000 0.00000 0.00003 0.00003 2.84175 D74 -1.32080 0.00000 0.00000 0.00006 0.00006 -1.32074 D75 0.79473 0.00000 0.00000 0.00005 0.00005 0.79478 D76 0.96748 0.00000 0.00000 0.00004 0.00004 0.96751 D77 3.05003 0.00000 0.00000 0.00005 0.00005 3.05008 D78 -1.08734 0.00000 0.00000 0.00006 0.00006 -1.08728 D79 -0.96203 0.00000 0.00000 0.00001 0.00001 -0.96202 D80 1.12052 0.00000 0.00000 0.00002 0.00002 1.12055 D81 -3.01685 0.00000 0.00000 0.00003 0.00003 -3.01682 D82 -3.13344 0.00000 0.00000 0.00005 0.00005 -3.13339 D83 -1.05089 0.00000 0.00000 0.00007 0.00007 -1.05082 D84 1.09493 0.00000 0.00000 0.00007 0.00007 1.09500 D85 2.98947 0.00000 0.00000 -0.00006 -0.00006 2.98941 D86 -1.23721 0.00000 0.00000 -0.00005 -0.00005 -1.23726 D87 0.85904 0.00000 0.00000 -0.00005 -0.00005 0.85899 D88 1.13279 0.00000 0.00000 -0.00009 -0.00009 1.13270 D89 -3.09389 0.00000 0.00000 -0.00008 -0.00008 -3.09397 D90 -0.99764 0.00000 0.00000 -0.00008 -0.00008 -0.99772 D91 -1.07712 0.00000 0.00000 -0.00011 -0.00011 -1.07723 D92 0.97938 0.00000 0.00000 -0.00010 -0.00010 0.97928 D93 3.07562 0.00000 0.00000 -0.00010 -0.00010 3.07553 D94 -3.05082 0.00000 0.00000 0.00026 0.00026 -3.05056 D95 -0.94140 0.00000 0.00000 0.00026 0.00026 -0.94115 D96 1.17512 0.00000 0.00000 0.00025 0.00025 1.17537 D97 -1.21201 0.00000 0.00000 0.00026 0.00026 -1.21175 D98 0.89740 0.00000 0.00000 0.00026 0.00026 0.89766 D99 3.01392 0.00000 0.00000 0.00025 0.00025 3.01417 D100 1.00269 0.00000 0.00000 0.00030 0.00030 1.00299 D101 3.11210 0.00000 0.00000 0.00030 0.00030 3.11240 D102 -1.05456 0.00000 0.00000 0.00029 0.00029 -1.05427 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001193 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-1.299700D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5435 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5522 -DE/DX = 0.0 ! ! R3 R(1,27) 1.4211 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5436 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5597 -DE/DX = 0.0 ! ! R7 R(2,23) 1.512 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5524 -DE/DX = 0.0 ! ! R9 R(3,21) 1.0904 -DE/DX = 0.0 ! ! R10 R(3,22) 1.0893 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5385 -DE/DX = 0.0 ! ! R12 R(4,19) 1.0896 -DE/DX = 0.0 ! ! R13 R(4,20) 1.0887 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5371 -DE/DX = 0.0 ! ! R15 R(5,9) 1.5468 -DE/DX = 0.0 ! ! R16 R(5,18) 1.0897 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0896 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5286 -DE/DX = 0.0 ! ! R20 R(9,14) 1.5292 -DE/DX = 0.0 ! ! R21 R(10,11) 1.0924 -DE/DX = 0.0 ! ! R22 R(10,12) 1.0918 -DE/DX = 0.0 ! ! R23 R(10,13) 1.0845 -DE/DX = 0.0 ! ! R24 R(14,15) 1.0918 -DE/DX = 0.0 ! ! R25 R(14,16) 1.0872 -DE/DX = 0.0 ! ! R26 R(14,17) 1.0915 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0891 -DE/DX = 0.0 ! ! R28 R(23,25) 1.0916 -DE/DX = 0.0 ! ! R29 R(23,26) 1.092 -DE/DX = 0.0 ! ! R30 R(27,28) 0.9599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3229 -DE/DX = 0.0 ! ! A2 A(2,1,27) 110.675 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.2117 -DE/DX = 0.0 ! ! A4 A(6,1,27) 113.6221 -DE/DX = 0.0 ! ! A5 A(6,1,29) 111.5371 -DE/DX = 0.0 ! ! A6 A(27,1,29) 108.3599 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.3875 -DE/DX = 0.0 ! ! A8 A(1,2,9) 103.0937 -DE/DX = 0.0 ! ! A9 A(1,2,23) 114.0043 -DE/DX = 0.0 ! ! A10 A(3,2,9) 101.4148 -DE/DX = 0.0 ! ! A11 A(3,2,23) 114.5117 -DE/DX = 0.0 ! ! A12 A(9,2,23) 117.6563 -DE/DX = 0.0 ! ! A13 A(2,3,4) 104.0131 -DE/DX = 0.0 ! ! A14 A(2,3,21) 111.2205 -DE/DX = 0.0 ! ! A15 A(2,3,22) 110.3041 -DE/DX = 0.0 ! ! A16 A(4,3,21) 112.801 -DE/DX = 0.0 ! ! A17 A(4,3,22) 111.6188 -DE/DX = 0.0 ! ! A18 A(21,3,22) 106.9435 -DE/DX = 0.0 ! ! A19 A(3,4,5) 102.6312 -DE/DX = 0.0 ! ! A20 A(3,4,19) 112.5497 -DE/DX = 0.0 ! ! A21 A(3,4,20) 111.5158 -DE/DX = 0.0 ! ! A22 A(5,4,19) 111.3628 -DE/DX = 0.0 ! ! A23 A(5,4,20) 111.7147 -DE/DX = 0.0 ! ! A24 A(19,4,20) 107.1455 -DE/DX = 0.0 ! ! A25 A(4,5,6) 106.6631 -DE/DX = 0.0 ! ! A26 A(4,5,9) 102.7757 -DE/DX = 0.0 ! ! A27 A(4,5,18) 114.3252 -DE/DX = 0.0 ! ! A28 A(6,5,9) 102.4317 -DE/DX = 0.0 ! ! A29 A(6,5,18) 114.0302 -DE/DX = 0.0 ! ! A30 A(9,5,18) 115.2659 -DE/DX = 0.0 ! ! A31 A(1,6,5) 103.2852 -DE/DX = 0.0 ! ! A32 A(1,6,7) 112.6989 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.2144 -DE/DX = 0.0 ! ! A34 A(5,6,7) 111.9411 -DE/DX = 0.0 ! ! A35 A(5,6,8) 111.7669 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.9281 -DE/DX = 0.0 ! ! A37 A(2,9,5) 93.4916 -DE/DX = 0.0 ! ! A38 A(2,9,10) 114.8948 -DE/DX = 0.0 ! ! A39 A(2,9,14) 113.6238 -DE/DX = 0.0 ! ! A40 A(5,9,10) 114.1835 -DE/DX = 0.0 ! ! A41 A(5,9,14) 113.7223 -DE/DX = 0.0 ! ! A42 A(10,9,14) 106.8217 -DE/DX = 0.0 ! ! A43 A(9,10,11) 109.6084 -DE/DX = 0.0 ! ! A44 A(9,10,12) 109.8644 -DE/DX = 0.0 ! ! A45 A(9,10,13) 113.6418 -DE/DX = 0.0 ! ! A46 A(11,10,12) 107.4312 -DE/DX = 0.0 ! ! A47 A(11,10,13) 108.8774 -DE/DX = 0.0 ! ! A48 A(12,10,13) 107.2114 -DE/DX = 0.0 ! ! A49 A(9,14,15) 109.7335 -DE/DX = 0.0 ! ! A50 A(9,14,16) 113.9958 -DE/DX = 0.0 ! ! A51 A(9,14,17) 110.1221 -DE/DX = 0.0 ! ! A52 A(15,14,16) 107.6852 -DE/DX = 0.0 ! ! A53 A(15,14,17) 107.2789 -DE/DX = 0.0 ! ! A54 A(16,14,17) 107.7783 -DE/DX = 0.0 ! ! A55 A(2,23,24) 111.0922 -DE/DX = 0.0 ! ! A56 A(2,23,25) 110.7279 -DE/DX = 0.0 ! ! A57 A(2,23,26) 110.533 -DE/DX = 0.0 ! ! A58 A(24,23,25) 108.9541 -DE/DX = 0.0 ! ! A59 A(24,23,26) 107.5683 -DE/DX = 0.0 ! ! A60 A(25,23,26) 107.85 -DE/DX = 0.0 ! ! A61 A(1,27,28) 108.3901 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 73.662 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -31.9688 -DE/DX = 0.0 ! ! D3 D(6,1,2,23) -160.6694 -DE/DX = 0.0 ! ! D4 D(27,1,2,3) -164.3666 -DE/DX = 0.0 ! ! D5 D(27,1,2,9) 90.0027 -DE/DX = 0.0 ! ! D6 D(27,1,2,23) -38.6979 -DE/DX = 0.0 ! ! D7 D(29,1,2,3) -45.1559 -DE/DX = 0.0 ! ! D8 D(29,1,2,9) -150.7866 -DE/DX = 0.0 ! ! D9 D(29,1,2,23) 80.5128 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -3.1662 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -124.1588 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 115.8985 -DE/DX = 0.0 ! ! D13 D(27,1,6,5) -123.1387 -DE/DX = 0.0 ! ! D14 D(27,1,6,7) 115.8686 -DE/DX = 0.0 ! ! D15 D(27,1,6,8) -4.074 -DE/DX = 0.0 ! ! D16 D(29,1,6,5) 114.0277 -DE/DX = 0.0 ! ! D17 D(29,1,6,7) -6.965 -DE/DX = 0.0 ! ! D18 D(29,1,6,8) -126.9076 -DE/DX = 0.0 ! ! D19 D(2,1,27,28) 177.4809 -DE/DX = 0.0 ! ! D20 D(6,1,27,28) -66.8058 -DE/DX = 0.0 ! ! D21 D(29,1,27,28) 57.7573 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -71.5723 -DE/DX = 0.0 ! ! D23 D(1,2,3,21) 50.1213 -DE/DX = 0.0 ! ! D24 D(1,2,3,22) 168.611 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 35.3091 -DE/DX = 0.0 ! ! D26 D(9,2,3,21) 157.0027 -DE/DX = 0.0 ! ! D27 D(9,2,3,22) -84.5076 -DE/DX = 0.0 ! ! D28 D(23,2,3,4) 163.0796 -DE/DX = 0.0 ! ! D29 D(23,2,3,21) -75.2269 -DE/DX = 0.0 ! ! D30 D(23,2,3,22) 43.2629 -DE/DX = 0.0 ! ! D31 D(1,2,9,5) 53.0579 -DE/DX = 0.0 ! ! D32 D(1,2,9,10) -65.6785 -DE/DX = 0.0 ! ! D33 D(1,2,9,14) 170.8722 -DE/DX = 0.0 ! ! D34 D(3,2,9,5) -54.8339 -DE/DX = 0.0 ! ! D35 D(3,2,9,10) -173.5702 -DE/DX = 0.0 ! ! D36 D(3,2,9,14) 62.9804 -DE/DX = 0.0 ! ! D37 D(23,2,9,5) 179.4583 -DE/DX = 0.0 ! ! D38 D(23,2,9,10) 60.722 -DE/DX = 0.0 ! ! D39 D(23,2,9,14) -62.7274 -DE/DX = 0.0 ! ! D40 D(1,2,23,24) 60.4649 -DE/DX = 0.0 ! ! D41 D(1,2,23,25) -178.3241 -DE/DX = 0.0 ! ! D42 D(1,2,23,26) -58.8711 -DE/DX = 0.0 ! ! D43 D(3,2,23,24) -179.4029 -DE/DX = 0.0 ! ! D44 D(3,2,23,25) -58.1918 -DE/DX = 0.0 ! ! D45 D(3,2,23,26) 61.2612 -DE/DX = 0.0 ! ! D46 D(9,2,23,24) -60.4219 -DE/DX = 0.0 ! ! D47 D(9,2,23,25) 60.7891 -DE/DX = 0.0 ! ! D48 D(9,2,23,26) -179.7579 -DE/DX = 0.0 ! ! D49 D(2,3,4,5) -0.3351 -DE/DX = 0.0 ! ! D50 D(2,3,4,19) 119.4839 -DE/DX = 0.0 ! ! D51 D(2,3,4,20) -120.0647 -DE/DX = 0.0 ! ! D52 D(21,3,4,5) -120.9722 -DE/DX = 0.0 ! ! D53 D(21,3,4,19) -1.1532 -DE/DX = 0.0 ! ! D54 D(21,3,4,20) 119.2982 -DE/DX = 0.0 ! ! D55 D(22,3,4,5) 118.5866 -DE/DX = 0.0 ! ! D56 D(22,3,4,19) -121.5944 -DE/DX = 0.0 ! ! D57 D(22,3,4,20) -1.143 -DE/DX = 0.0 ! ! D58 D(3,4,5,6) 72.0705 -DE/DX = 0.0 ! ! D59 D(3,4,5,9) -35.2841 -DE/DX = 0.0 ! ! D60 D(3,4,5,18) -160.9316 -DE/DX = 0.0 ! ! D61 D(19,4,5,6) -48.5697 -DE/DX = 0.0 ! ! D62 D(19,4,5,9) -155.9243 -DE/DX = 0.0 ! ! D63 D(19,4,5,18) 78.4282 -DE/DX = 0.0 ! ! D64 D(20,4,5,6) -168.3383 -DE/DX = 0.0 ! ! D65 D(20,4,5,9) 84.3071 -DE/DX = 0.0 ! ! D66 D(20,4,5,18) -41.3404 -DE/DX = 0.0 ! ! D67 D(4,5,6,1) -70.0085 -DE/DX = 0.0 ! ! D68 D(4,5,6,7) 51.4968 -DE/DX = 0.0 ! ! D69 D(4,5,6,8) 172.7078 -DE/DX = 0.0 ! ! D70 D(9,5,6,1) 37.5905 -DE/DX = 0.0 ! ! D71 D(9,5,6,7) 159.0958 -DE/DX = 0.0 ! ! D72 D(9,5,6,8) -79.6932 -DE/DX = 0.0 ! ! D73 D(18,5,6,1) 162.8184 -DE/DX = 0.0 ! ! D74 D(18,5,6,7) -75.6762 -DE/DX = 0.0 ! ! D75 D(18,5,6,8) 45.5347 -DE/DX = 0.0 ! ! D76 D(4,5,9,2) 55.4323 -DE/DX = 0.0 ! ! D77 D(4,5,9,10) 174.7539 -DE/DX = 0.0 ! ! D78 D(4,5,9,14) -62.2999 -DE/DX = 0.0 ! ! D79 D(6,5,9,2) -55.1203 -DE/DX = 0.0 ! ! D80 D(6,5,9,10) 64.2012 -DE/DX = 0.0 ! ! D81 D(6,5,9,14) -172.8526 -DE/DX = 0.0 ! ! D82 D(18,5,9,2) -179.5331 -DE/DX = 0.0 ! ! D83 D(18,5,9,10) -60.2115 -DE/DX = 0.0 ! ! D84 D(18,5,9,14) 62.7347 -DE/DX = 0.0 ! ! D85 D(2,9,10,11) 171.2842 -DE/DX = 0.0 ! ! D86 D(2,9,10,12) -70.887 -DE/DX = 0.0 ! ! D87 D(2,9,10,13) 49.2191 -DE/DX = 0.0 ! ! D88 D(5,9,10,11) 64.9044 -DE/DX = 0.0 ! ! D89 D(5,9,10,12) -177.2668 -DE/DX = 0.0 ! ! D90 D(5,9,10,13) -57.1607 -DE/DX = 0.0 ! ! D91 D(14,9,10,11) -61.7146 -DE/DX = 0.0 ! ! D92 D(14,9,10,12) 56.1142 -DE/DX = 0.0 ! ! D93 D(14,9,10,13) 176.2203 -DE/DX = 0.0 ! ! D94 D(2,9,14,15) -174.7989 -DE/DX = 0.0 ! ! D95 D(2,9,14,16) -53.9385 -DE/DX = 0.0 ! ! D96 D(2,9,14,17) 67.3293 -DE/DX = 0.0 ! ! D97 D(5,9,14,15) -69.4433 -DE/DX = 0.0 ! ! D98 D(5,9,14,16) 51.4171 -DE/DX = 0.0 ! ! D99 D(5,9,14,17) 172.6849 -DE/DX = 0.0 ! ! D100 D(10,9,14,15) 57.45 -DE/DX = 0.0 ! ! D101 D(10,9,14,16) 178.3104 -DE/DX = 0.0 ! ! D102 D(10,9,14,17) -60.4218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-43\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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Job cpu time: 1 days 3 hours 47 minutes 52.9 seconds. File lengths (MBytes): RWF= 554 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 03:27:42 2016.