Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 448. 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: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %chk=H:\Exercise 2 TS comp\SJ1815_Opt+FreqB3LYP_2ndProduct2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0743 0.60372 0. C -0.8527 -0.02203 0.63971 C -0.8527 2.56873 0.63972 C -2.0743 1.94299 0.00001 H -2.87963 -0.00134 -0.40603 H -0.87722 -1.11485 0.61695 H -0.87722 3.66155 0.61697 H -2.87963 2.54805 -0.40602 C -0.75461 0.49628 2.10135 H 0.15508 0.09704 2.55944 H -1.59913 0.10497 2.67552 C -0.75461 2.05041 2.10135 H 0.15508 2.44965 2.55945 H -1.59912 2.44172 2.67553 C 0.37262 0.496 -0.15802 C 0.37262 2.0507 -0.15802 C 2.23455 1.27335 0.9759 H 0.34416 0.08901 -1.17328 H 0.34416 2.4577 -1.17328 H 3.30373 1.27335 0.7303 H 2.11188 1.27335 2.07193 O 1.63004 0.12814 0.41048 O 1.63005 2.41856 0.41048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,4) 1.3393 estimate D2E/DX2 ! ! R3 R(1,5) 1.086 estimate D2E/DX2 ! ! R4 R(2,6) 1.0933 estimate D2E/DX2 ! ! R5 R(2,9) 1.5539 estimate D2E/DX2 ! ! R6 R(2,15) 1.5512 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,7) 1.0933 estimate D2E/DX2 ! ! R9 R(3,12) 1.5539 estimate D2E/DX2 ! ! R10 R(3,16) 1.5512 estimate D2E/DX2 ! ! R11 R(4,8) 1.086 estimate D2E/DX2 ! ! R12 R(9,10) 1.094 estimate D2E/DX2 ! ! R13 R(9,11) 1.0936 estimate D2E/DX2 ! ! R14 R(9,12) 1.5541 estimate D2E/DX2 ! ! R15 R(12,13) 1.094 estimate D2E/DX2 ! ! R16 R(12,14) 1.0936 estimate D2E/DX2 ! ! R17 R(15,16) 1.5547 estimate D2E/DX2 ! ! R18 R(15,18) 1.0942 estimate D2E/DX2 ! ! R19 R(15,22) 1.4282 estimate D2E/DX2 ! ! R20 R(16,19) 1.0942 estimate D2E/DX2 ! ! R21 R(16,23) 1.4282 estimate D2E/DX2 ! ! R22 R(17,20) 1.097 estimate D2E/DX2 ! ! R23 R(17,21) 1.1029 estimate D2E/DX2 ! ! R24 R(17,22) 1.413 estimate D2E/DX2 ! ! R25 R(17,23) 1.413 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.4074 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.7295 estimate D2E/DX2 ! ! A3 A(4,1,5) 123.857 estimate D2E/DX2 ! ! A4 A(1,2,6) 112.7148 estimate D2E/DX2 ! ! A5 A(1,2,9) 108.0865 estimate D2E/DX2 ! ! A6 A(1,2,15) 106.3793 estimate D2E/DX2 ! ! A7 A(6,2,9) 110.7558 estimate D2E/DX2 ! ! A8 A(6,2,15) 109.9267 estimate D2E/DX2 ! ! A9 A(9,2,15) 108.8129 estimate D2E/DX2 ! ! A10 A(4,3,7) 112.7147 estimate D2E/DX2 ! ! A11 A(4,3,12) 108.0865 estimate D2E/DX2 ! ! A12 A(4,3,16) 106.3793 estimate D2E/DX2 ! ! A13 A(7,3,12) 110.7557 estimate D2E/DX2 ! ! A14 A(7,3,16) 109.9267 estimate D2E/DX2 ! ! A15 A(12,3,16) 108.813 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.4074 estimate D2E/DX2 ! ! A17 A(1,4,8) 123.857 estimate D2E/DX2 ! ! A18 A(3,4,8) 121.7295 estimate D2E/DX2 ! ! A19 A(2,9,10) 108.9437 estimate D2E/DX2 ! ! A20 A(2,9,11) 109.011 estimate D2E/DX2 ! ! A21 A(2,9,12) 109.4845 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.9603 estimate D2E/DX2 ! ! A23 A(10,9,12) 111.4042 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.9656 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.4845 estimate D2E/DX2 ! ! A26 A(3,12,13) 108.9437 estimate D2E/DX2 ! ! A27 A(3,12,14) 109.0111 estimate D2E/DX2 ! ! A28 A(9,12,13) 111.4041 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.9656 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.9603 estimate D2E/DX2 ! ! A31 A(2,15,16) 109.5092 estimate D2E/DX2 ! ! A32 A(2,15,18) 109.4158 estimate D2E/DX2 ! ! A33 A(2,15,22) 113.876 estimate D2E/DX2 ! ! A34 A(16,15,18) 111.8369 estimate D2E/DX2 ! ! A35 A(16,15,22) 104.9262 estimate D2E/DX2 ! ! A36 A(18,15,22) 107.2447 estimate D2E/DX2 ! ! A37 A(3,16,15) 109.5092 estimate D2E/DX2 ! ! A38 A(3,16,19) 109.4157 estimate D2E/DX2 ! ! A39 A(3,16,23) 113.8761 estimate D2E/DX2 ! ! A40 A(15,16,19) 111.8369 estimate D2E/DX2 ! ! A41 A(15,16,23) 104.9262 estimate D2E/DX2 ! ! A42 A(19,16,23) 107.2447 estimate D2E/DX2 ! ! A43 A(20,17,21) 109.3224 estimate D2E/DX2 ! ! A44 A(20,17,22) 109.1092 estimate D2E/DX2 ! ! A45 A(20,17,23) 109.1092 estimate D2E/DX2 ! ! A46 A(21,17,22) 110.4922 estimate D2E/DX2 ! ! A47 A(21,17,23) 110.4922 estimate D2E/DX2 ! ! A48 A(22,17,23) 108.2839 estimate D2E/DX2 ! ! A49 A(15,22,17) 109.0986 estimate D2E/DX2 ! ! A50 A(16,23,17) 109.0985 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -179.5013 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 57.756 estimate D2E/DX2 ! ! D3 D(4,1,2,15) -58.961 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 1.3612 estimate D2E/DX2 ! ! D5 D(5,1,2,9) -121.3815 estimate D2E/DX2 ! ! D6 D(5,1,2,15) 121.9015 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,4,8) -179.1167 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.1167 estimate D2E/DX2 ! ! D10 D(5,1,4,8) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,9,10) -176.8382 estimate D2E/DX2 ! ! D12 D(1,2,9,11) 66.7728 estimate D2E/DX2 ! ! D13 D(1,2,9,12) -54.784 estimate D2E/DX2 ! ! D14 D(6,2,9,10) 59.2317 estimate D2E/DX2 ! ! D15 D(6,2,9,11) -57.1573 estimate D2E/DX2 ! ! D16 D(6,2,9,12) -178.7141 estimate D2E/DX2 ! ! D17 D(15,2,9,10) -61.7092 estimate D2E/DX2 ! ! D18 D(15,2,9,11) -178.0982 estimate D2E/DX2 ! ! D19 D(15,2,9,12) 60.345 estimate D2E/DX2 ! ! D20 D(1,2,15,16) 55.8699 estimate D2E/DX2 ! ! D21 D(1,2,15,18) -67.0383 estimate D2E/DX2 ! ! D22 D(1,2,15,22) 172.9776 estimate D2E/DX2 ! ! D23 D(6,2,15,16) 178.1911 estimate D2E/DX2 ! ! D24 D(6,2,15,18) 55.2828 estimate D2E/DX2 ! ! D25 D(6,2,15,22) -64.7013 estimate D2E/DX2 ! ! D26 D(9,2,15,16) -60.3604 estimate D2E/DX2 ! ! D27 D(9,2,15,18) 176.7313 estimate D2E/DX2 ! ! D28 D(9,2,15,22) 56.7472 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 179.5012 estimate D2E/DX2 ! ! D30 D(7,3,4,8) -1.3612 estimate D2E/DX2 ! ! D31 D(12,3,4,1) -57.7562 estimate D2E/DX2 ! ! D32 D(12,3,4,8) 121.3815 estimate D2E/DX2 ! ! D33 D(16,3,4,1) 58.961 estimate D2E/DX2 ! ! D34 D(16,3,4,8) -121.9014 estimate D2E/DX2 ! ! D35 D(4,3,12,9) 54.7841 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 176.8382 estimate D2E/DX2 ! ! D37 D(4,3,12,14) -66.7728 estimate D2E/DX2 ! ! D38 D(7,3,12,9) 178.7141 estimate D2E/DX2 ! ! D39 D(7,3,12,13) -59.2318 estimate D2E/DX2 ! ! D40 D(7,3,12,14) 57.1572 estimate D2E/DX2 ! ! D41 D(16,3,12,9) -60.345 estimate D2E/DX2 ! ! D42 D(16,3,12,13) 61.7092 estimate D2E/DX2 ! ! D43 D(16,3,12,14) 178.0982 estimate D2E/DX2 ! ! D44 D(4,3,16,15) -55.8701 estimate D2E/DX2 ! ! D45 D(4,3,16,19) 67.038 estimate D2E/DX2 ! ! D46 D(4,3,16,23) -172.9778 estimate D2E/DX2 ! ! D47 D(7,3,16,15) -178.1911 estimate D2E/DX2 ! ! D48 D(7,3,16,19) -55.283 estimate D2E/DX2 ! ! D49 D(7,3,16,23) 64.7012 estimate D2E/DX2 ! ! D50 D(12,3,16,15) 60.3603 estimate D2E/DX2 ! ! D51 D(12,3,16,19) -176.7316 estimate D2E/DX2 ! ! D52 D(12,3,16,23) -56.7474 estimate D2E/DX2 ! ! D53 D(2,9,12,3) -0.0001 estimate D2E/DX2 ! ! D54 D(2,9,12,13) -120.5679 estimate D2E/DX2 ! ! D55 D(2,9,12,14) 120.3719 estimate D2E/DX2 ! ! D56 D(10,9,12,3) 120.5679 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 0.0 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -119.0602 estimate D2E/DX2 ! ! D59 D(11,9,12,3) -120.3719 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 119.0603 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D62 D(2,15,16,3) 0.0001 estimate D2E/DX2 ! ! D63 D(2,15,16,19) -121.4598 estimate D2E/DX2 ! ! D64 D(2,15,16,23) 122.6058 estimate D2E/DX2 ! ! D65 D(18,15,16,3) 121.4602 estimate D2E/DX2 ! ! D66 D(18,15,16,19) 0.0003 estimate D2E/DX2 ! ! D67 D(18,15,16,23) -115.9341 estimate D2E/DX2 ! ! D68 D(22,15,16,3) -122.6055 estimate D2E/DX2 ! ! D69 D(22,15,16,19) 115.9346 estimate D2E/DX2 ! ! D70 D(22,15,16,23) 0.0002 estimate D2E/DX2 ! ! D71 D(2,15,22,17) -108.2348 estimate D2E/DX2 ! ! D72 D(16,15,22,17) 11.4982 estimate D2E/DX2 ! ! D73 D(18,15,22,17) 130.5643 estimate D2E/DX2 ! ! D74 D(3,16,23,17) 108.2345 estimate D2E/DX2 ! ! D75 D(15,16,23,17) -11.4985 estimate D2E/DX2 ! ! D76 D(19,16,23,17) -130.5647 estimate D2E/DX2 ! ! D77 D(20,17,22,15) -137.8402 estimate D2E/DX2 ! ! D78 D(21,17,22,15) 101.94 estimate D2E/DX2 ! ! D79 D(23,17,22,15) -19.1969 estimate D2E/DX2 ! ! D80 D(20,17,23,16) 137.8403 estimate D2E/DX2 ! ! D81 D(21,17,23,16) -101.9398 estimate D2E/DX2 ! ! D82 D(22,17,23,16) 19.1971 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074303 0.603715 0.000000 2 6 0 -0.852700 -0.022029 0.639706 3 6 0 -0.852697 2.568727 0.639715 4 6 0 -2.074302 1.942990 0.000005 5 1 0 -2.879627 -0.001345 -0.406025 6 1 0 -0.877223 -1.114851 0.616951 7 1 0 -0.877219 3.661550 0.616967 8 1 0 -2.879625 2.548054 -0.406016 9 6 0 -0.754607 0.496278 2.101347 10 1 0 0.155080 0.097037 2.559437 11 1 0 -1.599125 0.104971 2.675522 12 6 0 -0.754606 2.050411 2.101352 13 1 0 0.155082 2.449647 2.559445 14 1 0 -1.599123 2.441716 2.675530 15 6 0 0.372619 0.496000 -0.158024 16 6 0 0.372620 2.050702 -0.158020 17 6 0 2.234547 1.273348 0.975895 18 1 0 0.344160 0.089011 -1.173281 19 1 0 0.344157 2.457696 -1.173275 20 1 0 3.303732 1.273347 0.730301 21 1 0 2.111880 1.273347 2.071934 22 8 0 1.630044 0.128140 0.410482 23 8 0 1.630047 2.418558 0.410483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514296 0.000000 3 C 2.400589 2.590756 0.000000 4 C 1.339275 2.400589 1.514297 0.000000 5 H 1.086048 2.280880 3.436173 2.143326 0.000000 6 H 2.183369 1.093334 3.683730 3.341259 2.509183 7 H 3.341259 3.683731 1.093335 2.183369 4.298017 8 H 2.143326 3.436173 2.280881 1.086048 2.549399 9 C 2.483707 1.553917 2.537919 2.872318 3.324192 10 H 3.431849 2.171443 3.287887 3.863726 4.244183 11 H 2.762781 2.172056 3.282036 3.280625 3.338700 12 C 2.872318 2.537920 1.553916 2.483706 3.874578 13 H 3.863726 3.287888 2.171442 3.431849 4.900085 14 H 3.280626 3.282037 2.172056 2.762781 4.135725 15 C 2.454384 1.551172 2.536530 2.847135 3.299388 16 C 2.847134 2.536531 1.551171 2.454384 3.853507 17 C 4.468441 3.364836 3.364833 4.468441 5.448791 18 H 2.736873 2.175253 3.296728 3.265394 3.315064 19 H 3.265389 3.296726 2.175252 2.736869 4.126541 20 H 5.468547 4.354553 4.354551 5.468547 6.414827 21 H 4.718628 3.538080 3.538075 4.718626 5.716665 22 O 3.757240 2.497821 3.488985 4.145401 4.584821 23 O 4.145402 3.488989 2.497822 3.757241 5.182642 6 7 8 9 10 6 H 0.000000 7 H 4.776401 0.000000 8 H 4.298017 2.509183 0.000000 9 C 2.194129 3.498194 3.874578 0.000000 10 H 2.511488 4.188626 4.900085 1.093970 0.000000 11 H 2.499364 4.172296 4.135724 1.093622 1.758060 12 C 3.498195 2.194129 3.324191 1.554133 2.202962 13 H 4.188625 2.511489 4.244183 2.202961 2.352610 14 H 4.172296 2.499364 3.338700 2.197185 2.930567 15 C 2.181177 3.490475 3.853507 2.524955 2.755193 16 C 3.490475 2.181177 3.299388 2.965066 3.353909 17 C 3.938965 3.938963 5.448790 3.287175 2.866269 18 H 2.479111 4.178491 4.126546 3.477980 3.737512 19 H 4.178489 2.479111 3.315060 3.972102 4.420588 20 H 4.816298 4.816296 6.414826 4.353587 3.826677 21 H 4.093312 4.093306 5.716663 2.970092 2.334616 22 O 2.806073 4.337510 5.182641 2.946372 2.606625 23 O 4.337512 2.806073 4.584821 3.498679 3.490414 11 12 13 14 15 11 H 0.000000 12 C 2.197185 0.000000 13 H 2.930567 1.093970 0.000000 14 H 2.336745 1.093622 1.758060 0.000000 15 C 3.474142 2.965065 3.353908 3.962651 0.000000 16 C 3.962652 2.524956 2.755194 3.474143 1.554702 17 C 4.353261 3.287174 2.866267 4.353260 2.314480 18 H 4.311600 3.972102 4.420588 4.911712 1.094165 19 H 4.911710 3.477980 3.737514 4.311600 2.209026 20 H 5.402499 4.353587 3.826676 5.402498 3.159875 21 H 3.937128 2.970090 2.334611 3.937126 2.932918 22 O 3.944423 3.498674 3.490408 4.572810 1.428159 23 O 4.572815 2.946377 2.606631 3.944428 2.366549 16 17 18 19 20 16 C 0.000000 17 C 2.314479 0.000000 18 H 2.209026 3.097608 0.000000 19 H 1.094165 3.097610 2.368685 0.000000 20 H 3.159875 1.097029 3.712862 3.712865 0.000000 21 H 2.932917 1.102882 3.880581 3.880581 1.794572 22 O 2.366549 1.413017 2.040425 3.096550 2.053050 23 O 1.428158 1.413017 3.096547 2.040425 2.053050 21 22 23 21 H 0.000000 22 O 2.074630 0.000000 23 O 2.074630 2.290418 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019209 -0.669634 -0.667891 2 6 0 -0.797606 -1.295378 -0.028185 3 6 0 -0.797603 1.295378 -0.028176 4 6 0 -2.019208 0.669641 -0.667886 5 1 0 -2.824533 -1.274694 -1.073916 6 1 0 -0.822129 -2.388200 -0.050940 7 1 0 -0.822125 2.388201 -0.050924 8 1 0 -2.824531 1.274705 -1.073907 9 6 0 -0.699513 -0.777071 1.433456 10 1 0 0.210174 -1.176312 1.891546 11 1 0 -1.544031 -1.168378 2.007631 12 6 0 -0.699512 0.777062 1.433461 13 1 0 0.210176 1.176298 1.891554 14 1 0 -1.544029 1.168367 2.007639 15 6 0 0.427713 -0.777349 -0.825915 16 6 0 0.427714 0.777353 -0.825911 17 6 0 2.289641 -0.000001 0.308004 18 1 0 0.399254 -1.184338 -1.841172 19 1 0 0.399251 1.184347 -1.841166 20 1 0 3.358826 -0.000002 0.062410 21 1 0 2.166974 -0.000002 1.404043 22 8 0 1.685138 -1.145209 -0.257409 23 8 0 1.685141 1.145209 -0.257408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119990 1.1814276 1.0825701 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9587900361 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584873079 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0092 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15193 -19.15192 -10.27646 -10.23793 -10.23775 Alpha occ. eigenvalues -- -10.19196 -10.19193 -10.18509 -10.18425 -10.18229 Alpha occ. eigenvalues -- -10.18211 -1.08198 -0.99176 -0.86273 -0.75236 Alpha occ. eigenvalues -- -0.74960 -0.74133 -0.64168 -0.61844 -0.59235 Alpha occ. eigenvalues -- -0.58790 -0.52797 -0.50968 -0.49772 -0.48526 Alpha occ. eigenvalues -- -0.44833 -0.43805 -0.43342 -0.40531 -0.40511 Alpha occ. eigenvalues -- -0.39505 -0.38606 -0.37608 -0.35191 -0.33600 Alpha occ. eigenvalues -- -0.32366 -0.30709 -0.29993 -0.26221 -0.26133 Alpha occ. eigenvalues -- -0.23779 Alpha virt. eigenvalues -- 0.01209 0.08155 0.10168 0.10931 0.13063 Alpha virt. eigenvalues -- 0.13613 0.14055 0.14513 0.15473 0.17212 Alpha virt. eigenvalues -- 0.17318 0.17632 0.20199 0.20560 0.21070 Alpha virt. eigenvalues -- 0.22049 0.22381 0.22789 0.24006 0.24680 Alpha virt. eigenvalues -- 0.25540 0.28064 0.31704 0.34537 0.39851 Alpha virt. eigenvalues -- 0.42250 0.48772 0.50040 0.51623 0.53858 Alpha virt. eigenvalues -- 0.55195 0.55503 0.56416 0.59591 0.59603 Alpha virt. eigenvalues -- 0.61144 0.62243 0.63542 0.64068 0.66745 Alpha virt. eigenvalues -- 0.67528 0.67897 0.71092 0.71143 0.76807 Alpha virt. eigenvalues -- 0.78435 0.80819 0.81126 0.82497 0.83187 Alpha virt. eigenvalues -- 0.84583 0.84867 0.85257 0.86511 0.86795 Alpha virt. eigenvalues -- 0.88051 0.89906 0.91649 0.92112 0.93439 Alpha virt. eigenvalues -- 0.94088 0.94934 0.96416 1.02775 1.03170 Alpha virt. eigenvalues -- 1.08820 1.10653 1.11261 1.16020 1.17475 Alpha virt. eigenvalues -- 1.19836 1.21350 1.25636 1.30486 1.33016 Alpha virt. eigenvalues -- 1.37287 1.39216 1.48505 1.48907 1.53303 Alpha virt. eigenvalues -- 1.58313 1.60935 1.62714 1.63879 1.67151 Alpha virt. eigenvalues -- 1.69939 1.71225 1.74399 1.76630 1.77152 Alpha virt. eigenvalues -- 1.78106 1.83568 1.83776 1.87127 1.90622 Alpha virt. eigenvalues -- 1.92597 1.93280 1.99755 2.01066 2.01497 Alpha virt. eigenvalues -- 2.02178 2.05212 2.05703 2.07326 2.09651 Alpha virt. eigenvalues -- 2.12592 2.13006 2.18768 2.21043 2.21628 Alpha virt. eigenvalues -- 2.24433 2.26283 2.31090 2.36693 2.37360 Alpha virt. eigenvalues -- 2.39152 2.41249 2.44171 2.46343 2.46904 Alpha virt. eigenvalues -- 2.48948 2.54488 2.57298 2.62359 2.67019 Alpha virt. eigenvalues -- 2.67669 2.69574 2.70677 2.72743 2.77737 Alpha virt. eigenvalues -- 2.82063 2.82588 2.86949 2.89897 2.92667 Alpha virt. eigenvalues -- 2.99125 3.15617 4.01786 4.17536 4.21431 Alpha virt. eigenvalues -- 4.26810 4.27437 4.41502 4.42841 4.56056 Alpha virt. eigenvalues -- 4.56501 4.71323 5.03236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978073 0.345970 -0.051459 0.654660 0.366402 -0.035391 2 C 0.345970 5.070178 0.009569 -0.051459 -0.042041 0.370152 3 C -0.051459 0.009569 5.070179 0.345970 0.005529 -0.000011 4 C 0.654660 -0.051459 0.345970 4.978074 -0.047188 0.006801 5 H 0.366402 -0.042041 0.005529 -0.047188 0.593124 -0.005899 6 H -0.035391 0.370152 -0.000011 0.006801 -0.005899 0.610172 7 H 0.006801 -0.000011 0.370152 -0.035391 -0.000132 0.000000 8 H -0.047188 0.005529 -0.042041 0.366402 -0.006614 -0.000132 9 C -0.025674 0.345860 -0.039876 -0.033427 0.003493 -0.040601 10 H 0.005145 -0.033621 0.001506 0.000884 -0.000182 -0.001195 11 H -0.004784 -0.030461 0.001614 0.002121 0.000492 -0.002402 12 C -0.033427 -0.039876 0.345860 -0.025674 -0.000177 0.005175 13 H 0.000884 0.001506 -0.033621 0.005145 0.000019 -0.000135 14 H 0.002121 0.001614 -0.030460 -0.004784 -0.000003 -0.000145 15 C -0.033644 0.347261 -0.048189 -0.017470 0.002222 -0.037019 16 C -0.017470 -0.048189 0.347261 -0.033644 0.000008 0.005530 17 C -0.000127 0.001059 0.001059 -0.000127 0.000001 -0.000360 18 H 0.002446 -0.063476 0.003269 0.001598 0.000335 -0.004993 19 H 0.001598 0.003269 -0.063476 0.002447 0.000010 -0.000169 20 H 0.000015 -0.000424 -0.000424 0.000015 0.000000 -0.000002 21 H -0.000111 0.002684 0.002684 -0.000111 0.000000 0.000073 22 O 0.002474 -0.045187 -0.001101 0.000847 -0.000051 0.000841 23 O 0.000847 -0.001101 -0.045186 0.002474 0.000003 -0.000074 7 8 9 10 11 12 1 C 0.006801 -0.047188 -0.025674 0.005145 -0.004784 -0.033427 2 C -0.000011 0.005529 0.345860 -0.033621 -0.030461 -0.039876 3 C 0.370152 -0.042041 -0.039876 0.001506 0.001614 0.345860 4 C -0.035391 0.366402 -0.033427 0.000884 0.002121 -0.025674 5 H -0.000132 -0.006614 0.003493 -0.000182 0.000492 -0.000177 6 H 0.000000 -0.000132 -0.040601 -0.001195 -0.002402 0.005175 7 H 0.610173 -0.005899 0.005175 -0.000135 -0.000145 -0.040601 8 H -0.005899 0.593124 -0.000177 0.000019 -0.000003 0.003493 9 C 0.005175 -0.000177 5.085954 0.362160 0.368678 0.357979 10 H -0.000135 0.000019 0.362160 0.587272 -0.035747 -0.032833 11 H -0.000145 -0.000003 0.368678 -0.035747 0.591008 -0.030329 12 C -0.040601 0.003493 0.357979 -0.032833 -0.030329 5.085954 13 H -0.001195 -0.000182 -0.032833 -0.010053 0.004173 0.362160 14 H -0.002402 0.000492 -0.030329 0.004173 -0.010647 0.368678 15 C 0.005530 0.000008 -0.025731 -0.009955 0.004514 -0.024664 16 C -0.037019 0.002222 -0.024664 0.002537 0.000202 -0.025731 17 C -0.000360 0.000001 0.000586 -0.000491 0.000016 0.000586 18 H -0.000169 0.000010 0.006128 0.000258 -0.000160 0.000113 19 H -0.004993 0.000335 0.000113 -0.000040 0.000009 0.006128 20 H -0.000002 0.000000 0.000149 0.000121 -0.000002 0.000149 21 H 0.000073 0.000000 -0.001137 0.000178 0.000023 -0.001137 22 O -0.000074 0.000003 -0.001714 0.009555 0.000160 0.000886 23 O 0.000841 -0.000051 0.000886 -0.000390 -0.000019 -0.001714 13 14 15 16 17 18 1 C 0.000884 0.002121 -0.033644 -0.017470 -0.000127 0.002446 2 C 0.001506 0.001614 0.347261 -0.048189 0.001059 -0.063476 3 C -0.033621 -0.030460 -0.048189 0.347261 0.001059 0.003269 4 C 0.005145 -0.004784 -0.017470 -0.033644 -0.000127 0.001598 5 H 0.000019 -0.000003 0.002222 0.000008 0.000001 0.000335 6 H -0.000135 -0.000145 -0.037019 0.005530 -0.000360 -0.004993 7 H -0.001195 -0.002402 0.005530 -0.037019 -0.000360 -0.000169 8 H -0.000182 0.000492 0.000008 0.002222 0.000001 0.000010 9 C -0.032833 -0.030329 -0.025731 -0.024664 0.000586 0.006128 10 H -0.010053 0.004173 -0.009955 0.002537 -0.000491 0.000258 11 H 0.004173 -0.010647 0.004514 0.000202 0.000016 -0.000160 12 C 0.362160 0.368678 -0.024664 -0.025731 0.000586 0.000113 13 H 0.587272 -0.035747 0.002537 -0.009955 -0.000491 -0.000040 14 H -0.035747 0.591008 0.000202 0.004514 0.000016 0.000009 15 C 0.002537 0.000202 4.896199 0.330767 -0.057703 0.375283 16 C -0.009955 0.004514 0.330767 4.896198 -0.057703 -0.036582 17 C -0.000491 0.000016 -0.057703 -0.057703 4.642597 0.005676 18 H -0.000040 0.000009 0.375283 -0.036582 0.005676 0.615038 19 H 0.000258 -0.000160 -0.036582 0.375283 0.005676 -0.006025 20 H 0.000121 -0.000002 0.002831 0.002831 0.373187 0.000244 21 H 0.000178 0.000023 0.001989 0.001989 0.352715 -0.000608 22 O -0.000390 -0.000019 0.226981 -0.031989 0.264043 -0.042274 23 O 0.009554 0.000160 -0.031989 0.226981 0.264043 0.002698 19 20 21 22 23 1 C 0.001598 0.000015 -0.000111 0.002474 0.000847 2 C 0.003269 -0.000424 0.002684 -0.045187 -0.001101 3 C -0.063476 -0.000424 0.002684 -0.001101 -0.045186 4 C 0.002447 0.000015 -0.000111 0.000847 0.002474 5 H 0.000010 0.000000 0.000000 -0.000051 0.000003 6 H -0.000169 -0.000002 0.000073 0.000841 -0.000074 7 H -0.004993 -0.000002 0.000073 -0.000074 0.000841 8 H 0.000335 0.000000 0.000000 0.000003 -0.000051 9 C 0.000113 0.000149 -0.001137 -0.001714 0.000886 10 H -0.000040 0.000121 0.000178 0.009555 -0.000390 11 H 0.000009 -0.000002 0.000023 0.000160 -0.000019 12 C 0.006128 0.000149 -0.001137 0.000886 -0.001714 13 H 0.000258 0.000121 0.000178 -0.000390 0.009554 14 H -0.000160 -0.000002 0.000023 -0.000019 0.000160 15 C -0.036582 0.002831 0.001989 0.226981 -0.031989 16 C 0.375283 0.002831 0.001989 -0.031989 0.226981 17 C 0.005676 0.373187 0.352715 0.264043 0.264043 18 H -0.006025 0.000244 -0.000608 -0.042274 0.002698 19 H 0.615038 0.000244 -0.000608 0.002698 -0.042274 20 H 0.000244 0.617312 -0.073447 -0.033451 -0.033452 21 H -0.000608 -0.073447 0.701692 -0.053387 -0.053387 22 O 0.002698 -0.033451 -0.053387 8.257347 -0.048497 23 O -0.042274 -0.033452 -0.053387 -0.048497 8.257346 Mulliken charges: 1 1 C -0.118161 2 C -0.148807 3 C -0.148807 4 C -0.118162 5 H 0.130648 6 H 0.129786 7 H 0.129786 8 H 0.130648 9 C -0.280998 10 H 0.150834 11 H 0.141690 12 C -0.280998 13 H 0.150834 14 H 0.141690 15 C 0.126623 16 C 0.126624 17 C 0.206101 18 H 0.141223 19 H 0.141223 20 H 0.143985 21 H 0.119633 22 O -0.507699 23 O -0.507698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012487 2 C -0.019021 3 C -0.019021 4 C 0.012487 9 C 0.011526 12 C 0.011526 15 C 0.267846 16 C 0.267847 17 C 0.469720 22 O -0.507699 23 O -0.507698 Electronic spatial extent (au): = 1323.3445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3924 Y= 0.0000 Z= 0.1110 Tot= 1.3968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4429 YY= -66.6845 ZZ= -63.4956 XY= 0.0000 XZ= 2.2641 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4315 YY= -1.8102 ZZ= 1.3787 XY= 0.0000 XZ= 2.2641 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0548 YYY= 0.0000 ZZZ= -2.8607 XYY= -8.8060 XXY= 0.0000 XXZ= 1.6371 XZZ= 5.9460 YZZ= 0.0000 YYZ= -2.1992 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -848.9738 YYYY= -445.9865 ZZZZ= -382.9831 XXXY= -0.0001 XXXZ= 18.4310 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7739 ZZZY= 0.0000 XXYY= -234.0717 XXZZ= -209.5453 YYZZ= -135.7485 XXYZ= 0.0000 YYXZ= 4.0932 ZZXY= 0.0000 N-N= 6.769587900361D+02 E-N=-2.519118022082D+03 KE= 4.960250342485D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356611 0.000100751 0.000163376 2 6 -0.000029023 0.000290243 -0.000030958 3 6 -0.000029609 -0.000289291 -0.000031198 4 6 0.000356830 -0.000100838 0.000163314 5 1 -0.000395534 -0.000382012 -0.000201188 6 1 0.000026960 -0.000478382 0.000029741 7 1 0.000027043 0.000477890 0.000029762 8 1 -0.000395499 0.000382057 -0.000201161 9 6 0.000038711 0.000231231 -0.000430160 10 1 0.000412785 -0.000202588 0.000304585 11 1 -0.000474902 -0.000194161 0.000292521 12 6 0.000039199 -0.000231394 -0.000429849 13 1 0.000412661 0.000202587 0.000304556 14 1 -0.000474886 0.000194113 0.000292430 15 6 -0.000087092 0.000135174 0.000220909 16 6 -0.000087449 -0.000135359 0.000220686 17 6 -0.000213388 -0.000000071 0.000022892 18 1 0.000279596 -0.000170040 -0.000042245 19 1 0.000279724 0.000170021 -0.000042164 20 1 -0.000207558 0.000000000 -0.000180130 21 1 -0.000087021 0.000000055 -0.000242789 22 8 0.000125911 0.000175963 -0.000106544 23 8 0.000125927 -0.000175951 -0.000106387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478382 RMS 0.000243856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589504 RMS 0.000153608 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00373 0.00649 0.01165 0.01565 0.01650 Eigenvalues --- 0.01866 0.01939 0.02843 0.03149 0.03652 Eigenvalues --- 0.04208 0.04423 0.04455 0.04935 0.04982 Eigenvalues --- 0.05172 0.05217 0.05520 0.06590 0.06983 Eigenvalues --- 0.07559 0.07650 0.07760 0.07762 0.08210 Eigenvalues --- 0.08288 0.08724 0.09583 0.10005 0.10284 Eigenvalues --- 0.11907 0.12081 0.12298 0.15988 0.15998 Eigenvalues --- 0.16328 0.19038 0.20814 0.23677 0.24347 Eigenvalues --- 0.25022 0.25606 0.27318 0.27352 0.28049 Eigenvalues --- 0.30222 0.33365 0.34013 0.34336 0.34336 Eigenvalues --- 0.34358 0.34358 0.34397 0.34397 0.34430 Eigenvalues --- 0.34430 0.35273 0.35273 0.38021 0.38924 Eigenvalues --- 0.41602 0.42793 0.51491 RFO step: Lambda=-1.61940015D-05 EMin= 3.73379353D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00212915 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86161 0.00006 0.00000 0.00036 0.00036 2.86197 R2 2.53086 0.00031 0.00000 0.00076 0.00076 2.53163 R3 2.05233 0.00058 0.00000 0.00165 0.00165 2.05398 R4 2.06610 0.00048 0.00000 0.00139 0.00139 2.06749 R5 2.93648 0.00017 0.00000 0.00060 0.00060 2.93708 R6 2.93129 0.00016 0.00000 0.00043 0.00043 2.93172 R7 2.86161 0.00006 0.00000 0.00036 0.00036 2.86197 R8 2.06610 0.00048 0.00000 0.00138 0.00138 2.06749 R9 2.93648 0.00017 0.00000 0.00061 0.00061 2.93708 R10 2.93129 0.00016 0.00000 0.00043 0.00043 2.93172 R11 2.05233 0.00058 0.00000 0.00165 0.00165 2.05398 R12 2.06730 0.00055 0.00000 0.00159 0.00159 2.06889 R13 2.06665 0.00059 0.00000 0.00171 0.00171 2.06836 R14 2.93689 0.00021 0.00000 0.00070 0.00071 2.93759 R15 2.06730 0.00055 0.00000 0.00159 0.00159 2.06889 R16 2.06665 0.00059 0.00000 0.00171 0.00171 2.06836 R17 2.93796 0.00018 0.00000 0.00021 0.00021 2.93817 R18 2.06767 0.00010 0.00000 0.00028 0.00028 2.06795 R19 2.69883 -0.00023 0.00000 -0.00056 -0.00056 2.69827 R20 2.06767 0.00010 0.00000 0.00028 0.00028 2.06795 R21 2.69883 -0.00023 0.00000 -0.00056 -0.00056 2.69827 R22 2.07308 -0.00016 0.00000 -0.00048 -0.00048 2.07261 R23 2.08414 -0.00023 0.00000 -0.00070 -0.00070 2.08345 R24 2.67022 -0.00035 0.00000 -0.00080 -0.00080 2.66942 R25 2.67022 -0.00035 0.00000 -0.00080 -0.00080 2.66942 A1 1.99679 -0.00001 0.00000 0.00010 0.00010 1.99688 A2 2.12458 -0.00007 0.00000 -0.00050 -0.00050 2.12408 A3 2.16171 0.00008 0.00000 0.00040 0.00040 2.16211 A4 1.96724 0.00003 0.00000 0.00053 0.00053 1.96777 A5 1.88647 -0.00003 0.00000 -0.00053 -0.00053 1.88594 A6 1.85667 -0.00007 0.00000 -0.00073 -0.00073 1.85594 A7 1.93305 -0.00004 0.00000 -0.00023 -0.00023 1.93282 A8 1.91858 0.00000 0.00000 0.00005 0.00005 1.91863 A9 1.89914 0.00011 0.00000 0.00092 0.00092 1.90007 A10 1.96724 0.00003 0.00000 0.00053 0.00053 1.96777 A11 1.88647 -0.00003 0.00000 -0.00053 -0.00053 1.88594 A12 1.85667 -0.00007 0.00000 -0.00073 -0.00073 1.85594 A13 1.93305 -0.00004 0.00000 -0.00023 -0.00023 1.93282 A14 1.91858 0.00000 0.00000 0.00005 0.00005 1.91863 A15 1.89915 0.00011 0.00000 0.00092 0.00092 1.90007 A16 1.99679 -0.00001 0.00000 0.00010 0.00010 1.99688 A17 2.16171 0.00008 0.00000 0.00040 0.00040 2.16211 A18 2.12458 -0.00007 0.00000 -0.00050 -0.00050 2.12408 A19 1.90143 0.00006 0.00000 0.00097 0.00097 1.90239 A20 1.90260 -0.00003 0.00000 -0.00056 -0.00056 1.90204 A21 1.91086 0.00000 0.00000 0.00008 0.00008 1.91095 A22 1.86681 -0.00001 0.00000 -0.00025 -0.00025 1.86656 A23 1.94437 -0.00004 0.00000 0.00036 0.00035 1.94472 A24 1.93671 0.00002 0.00000 -0.00059 -0.00059 1.93612 A25 1.91086 0.00000 0.00000 0.00008 0.00008 1.91095 A26 1.90143 0.00006 0.00000 0.00097 0.00097 1.90239 A27 1.90260 -0.00003 0.00000 -0.00056 -0.00056 1.90204 A28 1.94437 -0.00004 0.00000 0.00036 0.00036 1.94472 A29 1.93672 0.00002 0.00000 -0.00059 -0.00059 1.93612 A30 1.86681 -0.00001 0.00000 -0.00025 -0.00025 1.86656 A31 1.91130 0.00000 0.00000 0.00019 0.00019 1.91149 A32 1.90967 0.00002 0.00000 0.00077 0.00077 1.91044 A33 1.98751 0.00012 0.00000 0.00105 0.00105 1.98857 A34 1.95192 0.00008 0.00000 0.00101 0.00101 1.95293 A35 1.83131 -0.00005 0.00000 0.00003 0.00003 1.83134 A36 1.87177 -0.00017 0.00000 -0.00310 -0.00310 1.86868 A37 1.91130 0.00001 0.00000 0.00019 0.00019 1.91149 A38 1.90966 0.00002 0.00000 0.00077 0.00077 1.91043 A39 1.98751 0.00012 0.00000 0.00105 0.00105 1.98857 A40 1.95192 0.00008 0.00000 0.00101 0.00101 1.95293 A41 1.83131 -0.00005 0.00000 0.00003 0.00003 1.83134 A42 1.87177 -0.00017 0.00000 -0.00310 -0.00310 1.86868 A43 1.90804 0.00017 0.00000 0.00148 0.00148 1.90952 A44 1.90431 -0.00014 0.00000 -0.00101 -0.00101 1.90330 A45 1.90431 -0.00014 0.00000 -0.00101 -0.00101 1.90330 A46 1.92845 -0.00006 0.00000 -0.00018 -0.00019 1.92827 A47 1.92845 -0.00006 0.00000 -0.00019 -0.00019 1.92827 A48 1.88991 0.00022 0.00000 0.00088 0.00088 1.89079 A49 1.90413 -0.00006 0.00000 -0.00029 -0.00029 1.90384 A50 1.90413 -0.00006 0.00000 -0.00029 -0.00028 1.90384 D1 -3.13289 -0.00002 0.00000 -0.00010 -0.00010 -3.13299 D2 1.00803 0.00003 0.00000 0.00022 0.00022 1.00826 D3 -1.02906 -0.00005 0.00000 -0.00021 -0.00021 -1.02928 D4 0.02376 -0.00001 0.00000 -0.00014 -0.00014 0.02362 D5 -2.11851 0.00004 0.00000 0.00019 0.00019 -2.11832 D6 2.12758 -0.00004 0.00000 -0.00025 -0.00025 2.12733 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12618 0.00001 0.00000 -0.00003 -0.00003 -3.12620 D9 3.12618 -0.00001 0.00000 0.00003 0.00003 3.12620 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.08641 -0.00001 0.00000 -0.00128 -0.00128 -3.08769 D12 1.16540 -0.00002 0.00000 -0.00121 -0.00121 1.16420 D13 -0.95616 -0.00003 0.00000 -0.00018 -0.00018 -0.95634 D14 1.03379 -0.00001 0.00000 -0.00143 -0.00143 1.03236 D15 -0.99758 -0.00001 0.00000 -0.00136 -0.00136 -0.99894 D16 -3.11915 -0.00002 0.00000 -0.00033 -0.00033 -3.11948 D17 -1.07703 -0.00005 0.00000 -0.00194 -0.00194 -1.07897 D18 -3.10840 -0.00006 0.00000 -0.00187 -0.00187 -3.11027 D19 1.05322 -0.00007 0.00000 -0.00084 -0.00084 1.05238 D20 0.97511 0.00005 0.00000 0.00023 0.00023 0.97534 D21 -1.17004 -0.00007 0.00000 -0.00166 -0.00166 -1.17169 D22 3.01903 0.00006 0.00000 0.00105 0.00105 3.02008 D23 3.11002 0.00004 0.00000 0.00044 0.00044 3.11046 D24 0.96487 -0.00008 0.00000 -0.00144 -0.00144 0.96343 D25 -1.12925 0.00005 0.00000 0.00127 0.00127 -1.12798 D26 -1.05349 0.00006 0.00000 0.00077 0.00077 -1.05272 D27 3.08454 -0.00005 0.00000 -0.00111 -0.00111 3.08343 D28 0.99043 0.00007 0.00000 0.00160 0.00160 0.99202 D29 3.13289 0.00002 0.00000 0.00010 0.00010 3.13299 D30 -0.02376 0.00001 0.00000 0.00014 0.00014 -0.02362 D31 -1.00804 -0.00003 0.00000 -0.00022 -0.00022 -1.00826 D32 2.11851 -0.00004 0.00000 -0.00019 -0.00019 2.11832 D33 1.02906 0.00005 0.00000 0.00021 0.00021 1.02928 D34 -2.12758 0.00004 0.00000 0.00025 0.00025 -2.12733 D35 0.95616 0.00003 0.00000 0.00018 0.00018 0.95634 D36 3.08641 0.00001 0.00000 0.00128 0.00128 3.08769 D37 -1.16540 0.00002 0.00000 0.00121 0.00121 -1.16420 D38 3.11915 0.00002 0.00000 0.00033 0.00033 3.11948 D39 -1.03379 0.00001 0.00000 0.00143 0.00143 -1.03236 D40 0.99758 0.00001 0.00000 0.00136 0.00136 0.99894 D41 -1.05322 0.00007 0.00000 0.00084 0.00084 -1.05238 D42 1.07703 0.00005 0.00000 0.00194 0.00194 1.07897 D43 3.10840 0.00006 0.00000 0.00187 0.00187 3.11027 D44 -0.97512 -0.00005 0.00000 -0.00023 -0.00023 -0.97534 D45 1.17003 0.00007 0.00000 0.00166 0.00166 1.17169 D46 -3.01903 -0.00006 0.00000 -0.00105 -0.00105 -3.02009 D47 -3.11002 -0.00004 0.00000 -0.00044 -0.00044 -3.11046 D48 -0.96487 0.00008 0.00000 0.00144 0.00144 -0.96343 D49 1.12925 -0.00005 0.00000 -0.00127 -0.00127 1.12798 D50 1.05349 -0.00006 0.00000 -0.00077 -0.00077 1.05272 D51 -3.08455 0.00005 0.00000 0.00111 0.00111 -3.08343 D52 -0.99043 -0.00007 0.00000 -0.00160 -0.00160 -0.99203 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10431 -0.00004 0.00000 -0.00149 -0.00149 -2.10580 D55 2.10089 -0.00002 0.00000 -0.00102 -0.00102 2.09986 D56 2.10431 0.00004 0.00000 0.00149 0.00149 2.10580 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07799 0.00003 0.00000 0.00047 0.00047 -2.07752 D59 -2.10089 0.00002 0.00000 0.00102 0.00102 -2.09986 D60 2.07799 -0.00003 0.00000 -0.00047 -0.00047 2.07752 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11987 -0.00008 0.00000 -0.00177 -0.00178 -2.12165 D64 2.13988 0.00011 0.00000 0.00138 0.00138 2.14125 D65 2.11988 0.00008 0.00000 0.00177 0.00177 2.12165 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02343 0.00019 0.00000 0.00315 0.00315 -2.02028 D68 -2.13987 -0.00011 0.00000 -0.00138 -0.00138 -2.14125 D69 2.02344 -0.00019 0.00000 -0.00315 -0.00315 2.02029 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.88905 -0.00005 0.00000 -0.00148 -0.00148 -1.89053 D72 0.20068 -0.00001 0.00000 -0.00063 -0.00063 0.20005 D73 2.27878 -0.00002 0.00000 -0.00093 -0.00093 2.27784 D74 1.88905 0.00005 0.00000 0.00148 0.00148 1.89053 D75 -0.20069 0.00001 0.00000 0.00064 0.00064 -0.20005 D76 -2.27878 0.00002 0.00000 0.00094 0.00094 -2.27785 D77 -2.40577 0.00008 0.00000 0.00216 0.00216 -2.40360 D78 1.77919 0.00000 0.00000 0.00109 0.00109 1.78028 D79 -0.33505 -0.00004 0.00000 0.00088 0.00088 -0.33417 D80 2.40577 -0.00008 0.00000 -0.00216 -0.00216 2.40361 D81 -1.77919 0.00000 0.00000 -0.00109 -0.00109 -1.78028 D82 0.33505 0.00004 0.00000 -0.00088 -0.00088 0.33417 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.012933 0.001800 NO RMS Displacement 0.002129 0.001200 NO Predicted change in Energy=-8.098691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073720 0.603513 -0.000173 2 6 0 -0.852497 -0.022442 0.640504 3 6 0 -0.852494 2.569141 0.640512 4 6 0 -2.073719 1.943192 -0.000169 5 1 0 -2.879156 -0.002395 -0.407042 6 1 0 -0.876651 -1.116011 0.618027 7 1 0 -0.876647 3.662711 0.618042 8 1 0 -2.879154 2.549104 -0.407034 9 6 0 -0.756302 0.496092 2.102531 10 1 0 0.152668 0.096183 2.563459 11 1 0 -1.603049 0.105065 2.675340 12 6 0 -0.756300 2.050598 2.102535 13 1 0 0.152670 2.450503 2.563467 14 1 0 -1.603047 2.441622 2.675347 15 6 0 0.372934 0.495944 -0.157266 16 6 0 0.372935 2.050758 -0.157262 17 6 0 2.236047 1.273348 0.972992 18 1 0 0.346302 0.087877 -1.172298 19 1 0 0.346301 2.458832 -1.172291 20 1 0 3.304060 1.273347 0.723457 21 1 0 2.115899 1.273346 2.068939 22 8 0 1.630860 0.128119 0.409406 23 8 0 1.630863 2.418579 0.409410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514488 0.000000 3 C 2.401158 2.591583 0.000000 4 C 1.339679 2.401158 1.514488 0.000000 5 H 1.086920 2.281470 3.437663 2.144664 0.000000 6 H 2.184470 1.094067 3.685300 3.342733 2.510167 7 H 3.342733 3.685301 1.094067 2.184470 4.300446 8 H 2.144664 3.437663 2.281470 1.086920 2.551499 9 C 2.483645 1.554237 2.538560 2.872461 3.324599 10 H 3.433132 2.173059 3.289924 3.865285 4.245651 11 H 2.761947 2.172589 3.282610 3.280029 3.337825 12 C 2.872461 2.538560 1.554237 2.483645 3.875471 13 H 3.865285 3.289924 2.173059 3.433132 4.902306 14 H 3.280028 3.282610 2.172589 2.761947 4.135553 15 C 2.454050 1.551400 2.536981 2.846983 3.299519 16 C 2.846983 2.536981 1.551400 2.454050 3.854079 17 C 4.468760 3.365816 3.365815 4.468759 5.449524 18 H 2.737930 2.176129 3.298495 3.266891 3.316224 19 H 3.266889 3.298494 2.176128 2.737928 4.128779 20 H 5.467434 4.354643 4.354642 5.467434 6.413869 21 H 4.720466 3.539896 3.539894 4.720465 5.719141 22 O 3.757349 2.498627 3.489850 4.145618 4.585180 23 O 4.145618 3.489851 2.498628 3.757349 5.183433 6 7 8 9 10 6 H 0.000000 7 H 4.778722 0.000000 8 H 4.300447 2.510167 0.000000 9 C 2.194792 3.499381 3.875471 0.000000 10 H 2.512691 4.190974 4.902306 1.094810 0.000000 11 H 2.500243 4.173365 4.135553 1.094529 1.759301 12 C 3.499381 2.194792 3.324599 1.554506 2.204181 13 H 4.190974 2.512692 4.245652 2.204181 2.354320 14 H 4.173365 2.500243 3.337825 2.197768 2.931918 15 C 2.181959 3.491556 3.854079 2.526233 2.758744 16 C 3.491556 2.181959 3.299518 2.966281 3.357261 17 C 3.940041 3.940039 5.449524 3.291524 2.873285 18 H 2.479964 4.180952 4.128781 3.479494 3.740781 19 H 4.180951 2.479964 3.316222 3.973983 4.424413 20 H 4.816482 4.816481 6.413869 4.358040 3.834396 21 H 4.095061 4.095058 5.719140 2.975699 2.341909 22 O 2.806955 4.338717 5.183433 2.949681 2.612664 23 O 4.338718 2.806955 4.585179 3.501595 3.495499 11 12 13 14 15 11 H 0.000000 12 C 2.197768 0.000000 13 H 2.931918 1.094810 0.000000 14 H 2.336557 1.094529 1.759300 0.000000 15 C 3.475766 2.966281 3.357261 3.964071 0.000000 16 C 3.964072 2.526233 2.758745 3.475766 1.554814 17 C 4.359074 3.291524 2.873284 4.359073 2.313661 18 H 4.313302 3.973983 4.424413 4.913700 1.094312 19 H 4.913700 3.479493 3.740782 4.313302 2.209957 20 H 5.408738 4.358039 3.834396 5.408738 3.157773 21 H 3.945019 2.975698 2.341906 3.945017 2.932280 22 O 3.948817 3.501592 3.495495 4.576564 1.427863 23 O 4.576567 2.949683 2.612668 3.948819 2.366438 16 17 18 19 20 16 C 0.000000 17 C 2.313661 0.000000 18 H 2.209957 3.094955 0.000000 19 H 1.094312 3.094956 2.370955 0.000000 20 H 3.157773 1.096778 3.707771 3.707773 0.000000 21 H 2.932279 1.102513 3.878457 3.878457 1.795007 22 O 2.366438 1.412596 2.038014 3.095817 2.051773 23 O 1.427862 1.412596 3.095815 2.038013 2.051773 21 22 23 21 H 0.000000 22 O 2.073850 0.000000 23 O 2.073850 2.290460 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017805 -0.669837 -0.670968 2 6 0 -0.797520 -1.295792 -0.028505 3 6 0 -0.797518 1.295792 -0.028499 4 6 0 -2.017804 0.669841 -0.670965 5 1 0 -2.822646 -1.275746 -1.079013 6 1 0 -0.821641 -2.389361 -0.051015 7 1 0 -0.821639 2.389361 -0.051006 8 1 0 -2.822644 1.275752 -1.079009 9 6 0 -0.703463 -0.777256 1.433661 10 1 0 0.204831 -1.177164 1.895918 11 1 0 -1.551047 -1.168282 2.005231 12 6 0 -0.703463 0.777250 1.433664 13 1 0 0.204832 1.177156 1.895923 14 1 0 -1.551046 1.168275 2.005236 15 6 0 0.429076 -0.777406 -0.824482 16 6 0 0.429076 0.777408 -0.824479 17 6 0 2.290533 0.000000 0.308499 18 1 0 0.403928 -1.185475 -1.839551 19 1 0 0.403927 1.185480 -1.839547 20 1 0 3.358911 -0.000001 0.060526 21 1 0 2.168783 -0.000001 1.404269 22 8 0 1.686173 -1.145230 -0.255970 23 8 0 1.686174 1.145230 -0.255969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109542 1.1806674 1.0819172 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8071071597 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\SJ1815_Opt+FreqB3LYP_2ndProduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000660 0.000000 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879825 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0092 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 -0.000026742 0.000125701 -0.000010934 2 6 0.000042939 0.000062769 -0.000004565 3 6 0.000042843 -0.000062676 -0.000004690 4 6 -0.000026708 -0.000125721 -0.000010840 5 1 0.000018930 0.000006415 0.000006109 6 1 -0.000000412 0.000012164 0.000005259 7 1 -0.000000387 -0.000012205 0.000005275 8 1 0.000018924 -0.000006399 0.000006118 9 6 0.000019709 0.000002587 -0.000068562 10 1 0.000022287 0.000014460 0.000015783 11 1 0.000005017 -0.000016572 0.000002274 12 6 0.000019754 -0.000002621 -0.000068417 13 1 0.000022267 -0.000014465 0.000015735 14 1 0.000004988 0.000016586 0.000002275 15 6 -0.000067884 -0.000060179 -0.000083884 16 6 -0.000067933 0.000060112 -0.000084006 17 6 0.000111547 0.000000006 0.000114170 18 1 -0.000090357 0.000011100 -0.000013863 19 1 -0.000090337 -0.000011120 -0.000013885 20 1 0.000020418 -0.000000017 0.000011346 21 1 -0.000016792 0.000000004 0.000007682 22 8 0.000018925 0.000121682 0.000085739 23 8 0.000019006 -0.000121611 0.000085880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125721 RMS 0.000050747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116268 RMS 0.000033371 Search for a local minimum. Step number 2 out of a maximum of 138 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 DE= -6.75D-06 DEPred=-8.10D-06 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 5.0454D-01 3.9781D-02 Trust test= 8.33D-01 RLast= 1.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00373 0.00648 0.01166 0.01594 0.01651 Eigenvalues --- 0.01867 0.01963 0.02803 0.03149 0.03650 Eigenvalues --- 0.04203 0.04420 0.04437 0.04934 0.05075 Eigenvalues --- 0.05159 0.05217 0.05930 0.06599 0.07053 Eigenvalues --- 0.07649 0.07691 0.07754 0.07764 0.08210 Eigenvalues --- 0.08552 0.08789 0.09604 0.09918 0.10287 Eigenvalues --- 0.11909 0.12057 0.12302 0.15956 0.15988 Eigenvalues --- 0.16336 0.19037 0.20767 0.23894 0.24351 Eigenvalues --- 0.25566 0.25607 0.27307 0.27600 0.28050 Eigenvalues --- 0.30229 0.32550 0.33398 0.34026 0.34336 Eigenvalues --- 0.34339 0.34358 0.34391 0.34397 0.34430 Eigenvalues --- 0.34455 0.35209 0.35273 0.38025 0.38817 Eigenvalues --- 0.42347 0.42795 0.51923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.12133531D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85000 0.15000 Iteration 1 RMS(Cart)= 0.00085073 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86197 0.00002 -0.00005 0.00006 0.00000 2.86197 R2 2.53163 -0.00010 -0.00011 -0.00009 -0.00021 2.53142 R3 2.05398 -0.00002 -0.00025 0.00028 0.00003 2.05401 R4 2.06749 -0.00001 -0.00021 0.00024 0.00003 2.06752 R5 2.93708 -0.00006 -0.00009 -0.00005 -0.00014 2.93694 R6 2.93172 -0.00011 -0.00006 -0.00021 -0.00028 2.93144 R7 2.86197 0.00002 -0.00005 0.00006 0.00000 2.86197 R8 2.06749 -0.00001 -0.00021 0.00024 0.00003 2.06752 R9 2.93708 -0.00006 -0.00009 -0.00005 -0.00014 2.93694 R10 2.93172 -0.00011 -0.00006 -0.00021 -0.00028 2.93144 R11 2.05398 -0.00002 -0.00025 0.00028 0.00003 2.05401 R12 2.06889 0.00002 -0.00024 0.00036 0.00012 2.06901 R13 2.06836 0.00000 -0.00026 0.00034 0.00009 2.06845 R14 2.93759 -0.00005 -0.00011 0.00004 -0.00006 2.93753 R15 2.06889 0.00002 -0.00024 0.00036 0.00012 2.06901 R16 2.06836 0.00000 -0.00026 0.00034 0.00009 2.06845 R17 2.93817 -0.00009 -0.00003 0.00004 0.00001 2.93818 R18 2.06795 0.00001 -0.00004 0.00008 0.00004 2.06799 R19 2.69827 0.00011 0.00008 0.00013 0.00022 2.69849 R20 2.06795 0.00001 -0.00004 0.00008 0.00004 2.06799 R21 2.69827 0.00011 0.00008 0.00013 0.00022 2.69849 R22 2.07261 0.00002 0.00007 -0.00005 0.00002 2.07263 R23 2.08345 0.00001 0.00010 -0.00011 -0.00001 2.08344 R24 2.66942 0.00001 0.00012 -0.00019 -0.00007 2.66935 R25 2.66942 0.00001 0.00012 -0.00019 -0.00007 2.66935 A1 1.99688 0.00000 -0.00001 -0.00003 -0.00005 1.99684 A2 2.12408 0.00000 0.00007 -0.00010 -0.00003 2.12406 A3 2.16211 0.00001 -0.00006 0.00014 0.00008 2.16219 A4 1.96777 0.00000 -0.00008 0.00008 0.00000 1.96777 A5 1.88594 0.00002 0.00008 0.00015 0.00023 1.88616 A6 1.85594 0.00001 0.00011 0.00010 0.00021 1.85615 A7 1.93282 -0.00001 0.00004 -0.00014 -0.00010 1.93272 A8 1.91863 0.00001 -0.00001 -0.00002 -0.00003 1.91860 A9 1.90007 -0.00004 -0.00014 -0.00016 -0.00030 1.89976 A10 1.96777 0.00000 -0.00008 0.00008 0.00000 1.96777 A11 1.88594 0.00002 0.00008 0.00015 0.00023 1.88616 A12 1.85594 0.00001 0.00011 0.00010 0.00021 1.85615 A13 1.93282 -0.00001 0.00004 -0.00014 -0.00010 1.93272 A14 1.91863 0.00001 -0.00001 -0.00002 -0.00003 1.91860 A15 1.90007 -0.00004 -0.00014 -0.00017 -0.00030 1.89976 A16 1.99688 0.00000 -0.00001 -0.00003 -0.00005 1.99684 A17 2.16211 0.00001 -0.00006 0.00014 0.00008 2.16219 A18 2.12408 0.00000 0.00007 -0.00010 -0.00003 2.12406 A19 1.90239 0.00001 -0.00015 0.00024 0.00010 1.90249 A20 1.90204 -0.00001 0.00008 -0.00006 0.00002 1.90206 A21 1.91095 0.00000 -0.00001 -0.00004 -0.00005 1.91090 A22 1.86656 0.00000 0.00004 -0.00006 -0.00002 1.86654 A23 1.94472 -0.00001 -0.00005 -0.00015 -0.00020 1.94452 A24 1.93612 0.00001 0.00009 0.00007 0.00016 1.93628 A25 1.91095 0.00000 -0.00001 -0.00004 -0.00005 1.91090 A26 1.90239 0.00001 -0.00015 0.00024 0.00010 1.90249 A27 1.90204 -0.00001 0.00008 -0.00006 0.00002 1.90206 A28 1.94472 -0.00001 -0.00005 -0.00015 -0.00020 1.94452 A29 1.93612 0.00001 0.00009 0.00007 0.00016 1.93628 A30 1.86656 0.00000 0.00004 -0.00006 -0.00002 1.86654 A31 1.91149 0.00001 -0.00003 -0.00002 -0.00005 1.91144 A32 1.91044 -0.00001 -0.00012 0.00004 -0.00008 1.91036 A33 1.98857 -0.00004 -0.00016 -0.00040 -0.00056 1.98801 A34 1.95293 -0.00001 -0.00015 0.00027 0.00012 1.95305 A35 1.83134 -0.00002 0.00000 -0.00021 -0.00021 1.83112 A36 1.86868 0.00007 0.00046 0.00032 0.00079 1.86947 A37 1.91149 0.00001 -0.00003 -0.00002 -0.00005 1.91144 A38 1.91043 -0.00001 -0.00012 0.00004 -0.00008 1.91036 A39 1.98857 -0.00004 -0.00016 -0.00040 -0.00056 1.98801 A40 1.95293 -0.00001 -0.00015 0.00027 0.00012 1.95305 A41 1.83134 -0.00002 0.00000 -0.00021 -0.00021 1.83112 A42 1.86868 0.00007 0.00046 0.00032 0.00079 1.86947 A43 1.90952 0.00000 -0.00022 0.00040 0.00017 1.90969 A44 1.90330 0.00004 0.00015 -0.00005 0.00010 1.90340 A45 1.90330 0.00004 0.00015 -0.00005 0.00010 1.90340 A46 1.92827 0.00002 0.00003 0.00006 0.00009 1.92836 A47 1.92827 0.00002 0.00003 0.00006 0.00009 1.92836 A48 1.89079 -0.00012 -0.00013 -0.00043 -0.00056 1.89023 A49 1.90384 0.00008 0.00004 0.00031 0.00035 1.90420 A50 1.90384 0.00008 0.00004 0.00031 0.00035 1.90420 D1 -3.13299 0.00000 0.00002 -0.00006 -0.00004 -3.13303 D2 1.00826 -0.00001 -0.00003 -0.00004 -0.00007 1.00818 D3 -1.02928 0.00002 0.00003 0.00003 0.00006 -1.02922 D4 0.02362 0.00000 0.00002 -0.00013 -0.00011 0.02351 D5 -2.11832 -0.00001 -0.00003 -0.00011 -0.00014 -2.11846 D6 2.12733 0.00001 0.00004 -0.00004 -0.00001 2.12733 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12620 0.00000 0.00000 -0.00007 -0.00007 -3.12627 D9 3.12620 0.00000 0.00000 0.00007 0.00007 3.12627 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.08769 0.00002 0.00019 0.00009 0.00028 -3.08741 D12 1.16420 0.00001 0.00018 0.00006 0.00024 1.16444 D13 -0.95634 0.00001 0.00003 0.00003 0.00006 -0.95628 D14 1.03236 0.00000 0.00021 -0.00002 0.00020 1.03256 D15 -0.99894 0.00000 0.00020 -0.00005 0.00016 -0.99878 D16 -3.11948 -0.00001 0.00005 -0.00007 -0.00002 -3.11950 D17 -1.07897 0.00002 0.00029 0.00020 0.00049 -1.07848 D18 -3.11027 0.00002 0.00028 0.00017 0.00045 -3.10982 D19 1.05238 0.00001 0.00013 0.00015 0.00027 1.05265 D20 0.97534 -0.00001 -0.00003 -0.00001 -0.00005 0.97529 D21 -1.17169 0.00001 0.00025 -0.00036 -0.00011 -1.17181 D22 3.02008 -0.00005 -0.00016 -0.00054 -0.00070 3.01938 D23 3.11046 0.00001 -0.00007 0.00013 0.00006 3.11052 D24 0.96343 0.00002 0.00022 -0.00022 -0.00001 0.96342 D25 -1.12798 -0.00004 -0.00019 -0.00040 -0.00059 -1.12857 D26 -1.05272 -0.00002 -0.00012 -0.00016 -0.00027 -1.05299 D27 3.08343 -0.00001 0.00017 -0.00051 -0.00034 3.08309 D28 0.99202 -0.00007 -0.00024 -0.00069 -0.00092 0.99110 D29 3.13299 0.00000 -0.00002 0.00006 0.00004 3.13303 D30 -0.02362 0.00000 -0.00002 0.00013 0.00011 -0.02351 D31 -1.00826 0.00001 0.00003 0.00004 0.00007 -1.00818 D32 2.11832 0.00001 0.00003 0.00011 0.00014 2.11846 D33 1.02928 -0.00002 -0.00003 -0.00003 -0.00006 1.02922 D34 -2.12733 -0.00001 -0.00004 0.00004 0.00001 -2.12733 D35 0.95634 -0.00001 -0.00003 -0.00003 -0.00006 0.95628 D36 3.08769 -0.00002 -0.00019 -0.00009 -0.00028 3.08741 D37 -1.16420 -0.00001 -0.00018 -0.00006 -0.00024 -1.16444 D38 3.11948 0.00001 -0.00005 0.00007 0.00002 3.11950 D39 -1.03236 0.00000 -0.00021 0.00002 -0.00020 -1.03256 D40 0.99894 0.00000 -0.00020 0.00005 -0.00016 0.99878 D41 -1.05238 -0.00001 -0.00013 -0.00015 -0.00027 -1.05265 D42 1.07897 -0.00002 -0.00029 -0.00020 -0.00049 1.07848 D43 3.11027 -0.00002 -0.00028 -0.00017 -0.00045 3.10982 D44 -0.97534 0.00001 0.00003 0.00001 0.00005 -0.97529 D45 1.17169 -0.00001 -0.00025 0.00036 0.00012 1.17181 D46 -3.02009 0.00005 0.00016 0.00054 0.00070 -3.01938 D47 -3.11046 -0.00001 0.00007 -0.00013 -0.00006 -3.11053 D48 -0.96343 -0.00002 -0.00022 0.00022 0.00001 -0.96342 D49 1.12798 0.00004 0.00019 0.00040 0.00059 1.12857 D50 1.05272 0.00002 0.00012 0.00016 0.00027 1.05299 D51 -3.08343 0.00001 -0.00017 0.00051 0.00034 -3.08309 D52 -0.99203 0.00007 0.00024 0.00069 0.00093 -0.99110 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10580 -0.00001 0.00022 -0.00018 0.00004 -2.10576 D55 2.09986 0.00000 0.00015 -0.00006 0.00010 2.09996 D56 2.10580 0.00001 -0.00022 0.00018 -0.00004 2.10576 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07752 0.00000 -0.00007 0.00012 0.00005 -2.07747 D59 -2.09986 0.00000 -0.00015 0.00006 -0.00010 -2.09996 D60 2.07752 0.00000 0.00007 -0.00012 -0.00005 2.07747 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12165 0.00001 0.00027 -0.00022 0.00005 -2.12160 D64 2.14125 -0.00005 -0.00021 -0.00061 -0.00082 2.14043 D65 2.12165 -0.00001 -0.00027 0.00022 -0.00005 2.12160 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02028 -0.00007 -0.00047 -0.00040 -0.00087 -2.02115 D68 -2.14125 0.00005 0.00021 0.00061 0.00082 -2.14043 D69 2.02029 0.00007 0.00047 0.00040 0.00087 2.02115 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89053 0.00004 0.00022 0.00078 0.00100 -1.88954 D72 0.20005 0.00001 0.00009 0.00039 0.00048 0.20053 D73 2.27784 0.00002 0.00014 0.00075 0.00089 2.27873 D74 1.89053 -0.00004 -0.00022 -0.00077 -0.00100 1.88953 D75 -0.20005 -0.00001 -0.00010 -0.00039 -0.00048 -0.20054 D76 -2.27785 -0.00002 -0.00014 -0.00075 -0.00089 -2.27874 D77 -2.40360 0.00001 -0.00032 -0.00024 -0.00057 -2.40417 D78 1.78028 -0.00003 -0.00016 -0.00074 -0.00090 1.77938 D79 -0.33417 0.00001 -0.00013 -0.00058 -0.00071 -0.33489 D80 2.40361 -0.00001 0.00032 0.00024 0.00057 2.40417 D81 -1.78028 0.00003 0.00016 0.00074 0.00090 -1.77938 D82 0.33417 -0.00001 0.00013 0.00058 0.00071 0.33489 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004840 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-5.917030D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073977 0.603568 -0.000098 2 6 0 -0.852476 -0.022326 0.640114 3 6 0 -0.852474 2.569025 0.640122 4 6 0 -2.073977 1.943137 -0.000093 5 1 0 -2.879517 -0.002417 -0.406689 6 1 0 -0.876617 -1.115915 0.617704 7 1 0 -0.876614 3.662614 0.617719 8 1 0 -2.879516 2.549125 -0.406681 9 6 0 -0.755380 0.496109 2.102038 10 1 0 0.154022 0.096383 2.562428 11 1 0 -1.601702 0.104901 2.675440 12 6 0 -0.755378 2.050581 2.102042 13 1 0 0.154024 2.450303 2.562436 14 1 0 -1.601700 2.441787 2.675447 15 6 0 0.372709 0.495942 -0.157825 16 6 0 0.372710 2.050760 -0.157820 17 6 0 2.235140 1.273347 0.974274 18 1 0 0.345835 0.087746 -1.172822 19 1 0 0.345835 2.458962 -1.172815 20 1 0 3.303464 1.273347 0.726018 21 1 0 2.113488 1.273345 2.070050 22 8 0 1.630450 0.128383 0.409719 23 8 0 1.630452 2.418315 0.409723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514490 0.000000 3 C 2.401036 2.591350 0.000000 4 C 1.339570 2.401036 1.514490 0.000000 5 H 1.086936 2.281467 3.437591 2.144621 0.000000 6 H 2.184484 1.094085 3.685087 3.342625 2.510153 7 H 3.342625 3.685087 1.094085 2.184484 4.300406 8 H 2.144621 3.437591 2.281467 1.086936 2.551542 9 C 2.483791 1.554163 2.538426 2.872550 3.324786 10 H 3.433330 2.173113 3.289719 3.865359 4.245914 11 H 2.762284 2.172574 3.282646 3.280340 3.338241 12 C 2.872550 2.538426 1.554163 2.483791 3.875629 13 H 3.865359 3.289719 2.173113 3.433331 4.902439 14 H 3.280340 3.282646 2.172574 2.762284 4.136002 15 C 2.454126 1.551253 2.536822 2.847020 3.299587 16 C 2.847020 2.536822 1.551253 2.454126 3.854148 17 C 4.468389 3.365086 3.365085 4.468389 5.449253 18 H 2.738037 2.175960 3.298402 3.266995 3.316321 19 H 3.266994 3.298401 2.175959 2.738036 4.128951 20 H 5.467424 4.354076 4.354076 5.467424 6.414036 21 H 4.719002 3.538420 3.538419 4.719001 5.717684 22 O 3.757198 2.498142 3.489231 4.145366 4.585133 23 O 4.145366 3.489232 2.498143 3.757198 5.183271 6 7 8 9 10 6 H 0.000000 7 H 4.778529 0.000000 8 H 4.300406 2.510153 0.000000 9 C 2.194667 3.499236 3.875629 0.000000 10 H 2.512734 4.190717 4.902439 1.094875 0.000000 11 H 2.500083 4.173403 4.136002 1.094575 1.759378 12 C 3.499236 2.194667 3.324786 1.554473 2.204055 13 H 4.190717 2.512735 4.245914 2.204055 2.353920 14 H 4.173403 2.500083 3.338240 2.197890 2.931937 15 C 2.181821 3.491430 3.854148 2.525779 2.758124 16 C 3.491430 2.181821 3.299586 2.965887 3.356660 17 C 3.939385 3.939383 5.449253 3.289249 2.870284 18 H 2.479752 4.180921 4.128952 3.479100 3.740182 19 H 4.180920 2.479752 3.316320 3.973679 4.423869 20 H 4.815951 4.815950 6.414036 4.355656 3.831009 21 H 4.093727 4.093724 5.717683 2.972460 2.338201 22 O 2.806585 4.338136 5.183271 2.948109 2.610560 23 O 4.338137 2.806585 4.585132 3.500143 3.493616 11 12 13 14 15 11 H 0.000000 12 C 2.197890 0.000000 13 H 2.931937 1.094875 0.000000 14 H 2.336886 1.094575 1.759378 0.000000 15 C 3.475428 2.965887 3.356660 3.963840 0.000000 16 C 3.963840 2.525780 2.758125 3.475428 1.554818 17 C 4.356672 3.289249 2.870284 4.356671 2.314014 18 H 4.313039 3.973679 4.423869 4.913611 1.094333 19 H 4.913610 3.479100 3.740183 4.313039 2.210062 20 H 5.406122 4.355656 3.831009 5.406122 3.158301 21 H 3.941369 2.972459 2.338199 3.941368 2.932250 22 O 3.947258 3.500141 3.493614 4.575167 1.427977 23 O 4.575169 2.948111 2.610562 3.947260 2.366336 16 17 18 19 20 16 C 0.000000 17 C 2.314013 0.000000 18 H 2.210062 3.095989 0.000000 19 H 1.094333 3.095989 2.371216 0.000000 20 H 3.158301 1.096789 3.709288 3.709289 0.000000 21 H 2.932250 1.102508 3.878976 3.878976 1.795122 22 O 2.366337 1.412557 2.038706 3.096167 2.051820 23 O 1.427977 1.412557 3.096166 2.038706 2.051820 21 22 23 21 H 0.000000 22 O 2.073876 0.000000 23 O 2.073877 2.289933 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018390 -0.669784 -0.669663 2 6 0 -0.797446 -1.295675 -0.028387 3 6 0 -0.797445 1.295675 -0.028383 4 6 0 -2.018390 0.669786 -0.669662 5 1 0 -2.823575 -1.275769 -1.076955 6 1 0 -0.821567 -2.389264 -0.050815 7 1 0 -0.821566 2.389265 -0.050810 8 1 0 -2.823574 1.275773 -1.076952 9 6 0 -0.701624 -0.777238 1.433620 10 1 0 0.207377 -1.176963 1.894803 11 1 0 -1.548445 -1.168445 2.006285 12 6 0 -0.701623 0.777235 1.433622 13 1 0 0.207378 1.176958 1.894806 14 1 0 -1.548444 1.168441 2.006288 15 6 0 0.428433 -0.777408 -0.825259 16 6 0 0.428433 0.777410 -0.825258 17 6 0 2.289877 0.000000 0.308460 18 1 0 0.402443 -1.185606 -1.840278 19 1 0 0.402442 1.185610 -1.840276 20 1 0 3.358417 0.000000 0.061135 21 1 0 2.167270 0.000000 1.404130 22 8 0 1.685680 -1.144966 -0.256619 23 8 0 1.685681 1.144966 -0.256619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112531 1.1810385 1.0822777 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8646290960 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\SJ1815_Opt+FreqB3LYP_2ndProduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000280 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880268 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0092 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 -0.000025850 0.000002150 -0.000004493 2 6 0.000009258 -0.000006599 0.000009466 3 6 0.000009236 0.000006600 0.000009416 4 6 -0.000025818 -0.000002147 -0.000004483 5 1 0.000025014 0.000013054 0.000010904 6 1 -0.000003990 0.000020188 -0.000001164 7 1 -0.000003987 -0.000020175 -0.000001159 8 1 0.000025010 -0.000013049 0.000010904 9 6 -0.000012743 -0.000016743 0.000009606 10 1 -0.000035265 0.000005224 -0.000013107 11 1 0.000021990 0.000006501 -0.000009136 12 6 -0.000012734 0.000016733 0.000009675 13 1 -0.000035263 -0.000005227 -0.000013124 14 1 0.000021982 -0.000006499 -0.000009138 15 6 -0.000002866 -0.000002353 0.000010850 16 6 -0.000002903 0.000002317 0.000010790 17 6 -0.000029624 -0.000000003 -0.000036731 18 1 0.000007692 0.000002937 0.000011246 19 1 0.000007702 -0.000002947 0.000011236 20 1 0.000005947 -0.000000011 0.000012938 21 1 0.000005569 0.000000007 0.000004128 22 8 0.000025814 -0.000033604 -0.000014354 23 8 0.000025831 0.000033647 -0.000014272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036731 RMS 0.000015607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036291 RMS 0.000010200 Search for a local minimum. Step number 3 out of a maximum of 138 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= -4.43D-07 DEPred=-5.92D-07 R= 7.49D-01 Trust test= 7.49D-01 RLast= 4.38D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00373 0.00649 0.01165 0.01573 0.01651 Eigenvalues --- 0.01867 0.01968 0.02876 0.03149 0.03651 Eigenvalues --- 0.04203 0.04421 0.04501 0.04934 0.05093 Eigenvalues --- 0.05169 0.05217 0.06013 0.06598 0.07035 Eigenvalues --- 0.07649 0.07661 0.07761 0.07763 0.08209 Eigenvalues --- 0.08720 0.09417 0.09695 0.10091 0.10285 Eigenvalues --- 0.11906 0.12045 0.12298 0.15907 0.15988 Eigenvalues --- 0.16332 0.19036 0.20653 0.24349 0.24414 Eigenvalues --- 0.25607 0.26044 0.27227 0.28049 0.28639 Eigenvalues --- 0.30226 0.33289 0.33930 0.34049 0.34336 Eigenvalues --- 0.34344 0.34358 0.34397 0.34428 0.34430 Eigenvalues --- 0.34597 0.35273 0.35291 0.38021 0.38584 Eigenvalues --- 0.41971 0.42793 0.51470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.44474109D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75674 0.20490 0.03836 Iteration 1 RMS(Cart)= 0.00016890 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86197 -0.00001 -0.00001 0.00001 -0.00001 2.86197 R2 2.53142 -0.00003 0.00002 -0.00005 -0.00003 2.53139 R3 2.05401 -0.00003 -0.00007 -0.00001 -0.00008 2.05393 R4 2.06752 -0.00002 -0.00006 0.00001 -0.00006 2.06747 R5 2.93694 -0.00001 0.00001 -0.00006 -0.00005 2.93689 R6 2.93144 0.00002 0.00005 -0.00002 0.00003 2.93148 R7 2.86197 -0.00001 -0.00001 0.00001 -0.00001 2.86197 R8 2.06752 -0.00002 -0.00006 0.00001 -0.00006 2.06747 R9 2.93694 -0.00001 0.00001 -0.00006 -0.00005 2.93689 R10 2.93144 0.00002 0.00005 -0.00002 0.00003 2.93148 R11 2.05401 -0.00003 -0.00007 -0.00001 -0.00008 2.05393 R12 2.06901 -0.00004 -0.00009 0.00000 -0.00009 2.06892 R13 2.06845 -0.00002 -0.00009 0.00002 -0.00007 2.06838 R14 2.93753 0.00000 -0.00001 0.00000 -0.00001 2.93751 R15 2.06901 -0.00004 -0.00009 0.00000 -0.00009 2.06892 R16 2.06845 -0.00002 -0.00009 0.00002 -0.00007 2.06838 R17 2.93818 0.00002 -0.00001 0.00001 0.00000 2.93818 R18 2.06799 -0.00001 -0.00002 -0.00001 -0.00003 2.06796 R19 2.69849 0.00001 -0.00003 0.00005 0.00002 2.69851 R20 2.06799 -0.00001 -0.00002 -0.00001 -0.00003 2.06796 R21 2.69849 0.00001 -0.00003 0.00005 0.00002 2.69851 R22 2.07263 0.00000 0.00001 0.00000 0.00001 2.07264 R23 2.08344 0.00000 0.00003 -0.00002 0.00001 2.08345 R24 2.66935 0.00000 0.00005 -0.00002 0.00002 2.66937 R25 2.66935 0.00000 0.00005 -0.00002 0.00002 2.66937 A1 1.99684 0.00000 0.00001 -0.00002 -0.00001 1.99683 A2 2.12406 -0.00001 0.00003 -0.00004 -0.00001 2.12404 A3 2.16219 0.00000 -0.00003 0.00006 0.00002 2.16221 A4 1.96777 0.00000 -0.00002 -0.00003 -0.00005 1.96772 A5 1.88616 -0.00001 -0.00004 -0.00004 -0.00008 1.88609 A6 1.85615 0.00000 -0.00002 0.00002 0.00000 1.85615 A7 1.93272 0.00000 0.00003 -0.00003 0.00000 1.93272 A8 1.91860 -0.00001 0.00001 0.00000 0.00001 1.91861 A9 1.89976 0.00002 0.00004 0.00008 0.00012 1.89989 A10 1.96777 0.00000 -0.00002 -0.00003 -0.00005 1.96772 A11 1.88616 -0.00001 -0.00004 -0.00004 -0.00008 1.88609 A12 1.85615 0.00000 -0.00002 0.00002 0.00000 1.85615 A13 1.93272 0.00000 0.00003 -0.00003 0.00000 1.93272 A14 1.91860 -0.00001 0.00001 0.00000 0.00001 1.91861 A15 1.89976 0.00002 0.00004 0.00008 0.00012 1.89989 A16 1.99684 0.00000 0.00001 -0.00002 -0.00001 1.99683 A17 2.16219 0.00000 -0.00003 0.00006 0.00002 2.16221 A18 2.12406 -0.00001 0.00003 -0.00004 -0.00001 2.12404 A19 1.90249 0.00000 -0.00006 0.00004 -0.00002 1.90247 A20 1.90206 0.00000 0.00002 0.00000 0.00002 1.90208 A21 1.91090 0.00000 0.00001 -0.00002 -0.00001 1.91089 A22 1.86654 0.00000 0.00001 -0.00006 -0.00005 1.86649 A23 1.94452 0.00000 0.00004 0.00001 0.00004 1.94456 A24 1.93628 0.00000 -0.00002 0.00003 0.00001 1.93630 A25 1.91090 0.00000 0.00001 -0.00002 -0.00001 1.91089 A26 1.90249 0.00000 -0.00006 0.00004 -0.00002 1.90247 A27 1.90206 0.00000 0.00002 0.00000 0.00002 1.90208 A28 1.94452 0.00000 0.00004 0.00001 0.00004 1.94456 A29 1.93628 0.00000 -0.00002 0.00003 0.00001 1.93630 A30 1.86654 0.00000 0.00001 -0.00006 -0.00005 1.86649 A31 1.91144 -0.00001 0.00000 -0.00002 -0.00002 1.91142 A32 1.91036 0.00000 -0.00001 -0.00005 -0.00006 1.91030 A33 1.98801 0.00002 0.00010 0.00007 0.00017 1.98817 A34 1.95305 0.00000 -0.00007 0.00002 -0.00005 1.95300 A35 1.83112 0.00000 0.00005 -0.00002 0.00003 1.83116 A36 1.86947 -0.00001 -0.00007 0.00001 -0.00007 1.86940 A37 1.91144 -0.00001 0.00000 -0.00002 -0.00002 1.91142 A38 1.91036 0.00000 -0.00001 -0.00005 -0.00006 1.91030 A39 1.98801 0.00002 0.00010 0.00007 0.00017 1.98817 A40 1.95305 0.00000 -0.00007 0.00002 -0.00005 1.95300 A41 1.83112 0.00000 0.00005 -0.00002 0.00003 1.83116 A42 1.86947 -0.00001 -0.00007 0.00001 -0.00007 1.86940 A43 1.90969 -0.00001 -0.00010 0.00000 -0.00010 1.90959 A44 1.90340 0.00000 0.00001 0.00002 0.00003 1.90344 A45 1.90340 0.00000 0.00001 0.00002 0.00003 1.90344 A46 1.92836 -0.00001 -0.00002 -0.00001 -0.00003 1.92833 A47 1.92836 -0.00001 -0.00002 -0.00001 -0.00003 1.92833 A48 1.89023 0.00002 0.00010 -0.00001 0.00009 1.89031 A49 1.90420 -0.00002 -0.00007 0.00000 -0.00008 1.90412 A50 1.90420 -0.00002 -0.00007 0.00000 -0.00008 1.90412 D1 -3.13303 0.00000 0.00001 -0.00002 -0.00001 -3.13304 D2 1.00818 0.00001 0.00001 0.00006 0.00007 1.00826 D3 -1.02922 -0.00001 -0.00001 -0.00002 -0.00003 -1.02925 D4 0.02351 0.00000 0.00003 -0.00006 -0.00003 0.02348 D5 -2.11846 0.00001 0.00003 0.00002 0.00005 -2.11841 D6 2.12733 -0.00001 0.00001 -0.00006 -0.00005 2.12727 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12627 0.00000 0.00002 -0.00004 -0.00002 -3.12629 D9 3.12627 0.00000 -0.00002 0.00004 0.00002 3.12629 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.08741 -0.00001 -0.00002 -0.00008 -0.00010 -3.08751 D12 1.16444 0.00000 -0.00001 -0.00003 -0.00005 1.16439 D13 -0.95628 -0.00001 -0.00001 -0.00006 -0.00007 -0.95635 D14 1.03256 0.00000 0.00001 0.00000 0.00001 1.03256 D15 -0.99878 0.00001 0.00001 0.00005 0.00006 -0.99872 D16 -3.11950 0.00000 0.00002 0.00002 0.00004 -3.11946 D17 -1.07848 0.00000 -0.00005 -0.00004 -0.00008 -1.07856 D18 -3.10982 0.00000 -0.00004 0.00001 -0.00003 -3.10984 D19 1.05265 0.00000 -0.00003 -0.00001 -0.00005 1.05260 D20 0.97529 0.00000 0.00000 0.00002 0.00002 0.97532 D21 -1.17181 0.00000 0.00009 0.00005 0.00014 -1.17167 D22 3.01938 0.00001 0.00013 0.00003 0.00015 3.01954 D23 3.11052 0.00000 -0.00003 0.00000 -0.00003 3.11050 D24 0.96342 0.00000 0.00006 0.00003 0.00008 0.96351 D25 -1.12857 0.00001 0.00010 0.00001 0.00010 -1.12847 D26 -1.05299 0.00000 0.00004 0.00002 0.00006 -1.05294 D27 3.08309 0.00001 0.00013 0.00004 0.00017 3.08326 D28 0.99110 0.00002 0.00016 0.00002 0.00019 0.99128 D29 3.13303 0.00000 -0.00001 0.00002 0.00001 3.13304 D30 -0.02351 0.00000 -0.00003 0.00006 0.00003 -0.02348 D31 -1.00818 -0.00001 -0.00001 -0.00006 -0.00007 -1.00826 D32 2.11846 -0.00001 -0.00003 -0.00002 -0.00005 2.11841 D33 1.02922 0.00001 0.00001 0.00002 0.00003 1.02925 D34 -2.12733 0.00001 -0.00001 0.00006 0.00005 -2.12727 D35 0.95628 0.00001 0.00001 0.00006 0.00007 0.95635 D36 3.08741 0.00001 0.00002 0.00008 0.00010 3.08751 D37 -1.16444 0.00000 0.00001 0.00003 0.00005 -1.16439 D38 3.11950 0.00000 -0.00002 -0.00002 -0.00004 3.11946 D39 -1.03256 0.00000 -0.00001 0.00000 -0.00001 -1.03256 D40 0.99878 -0.00001 -0.00001 -0.00005 -0.00006 0.99872 D41 -1.05265 0.00000 0.00003 0.00001 0.00005 -1.05260 D42 1.07848 0.00000 0.00005 0.00004 0.00008 1.07856 D43 3.10982 0.00000 0.00004 -0.00001 0.00003 3.10984 D44 -0.97529 0.00000 0.00000 -0.00002 -0.00002 -0.97532 D45 1.17181 0.00000 -0.00009 -0.00004 -0.00014 1.17167 D46 -3.01938 -0.00001 -0.00013 -0.00002 -0.00015 -3.01954 D47 -3.11053 0.00000 0.00003 0.00000 0.00003 -3.11050 D48 -0.96342 0.00000 -0.00006 -0.00003 -0.00008 -0.96351 D49 1.12857 -0.00001 -0.00010 -0.00001 -0.00010 1.12847 D50 1.05299 0.00000 -0.00004 -0.00002 -0.00006 1.05294 D51 -3.08309 -0.00001 -0.00013 -0.00004 -0.00017 -3.08326 D52 -0.99110 -0.00002 -0.00016 -0.00002 -0.00019 -0.99129 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10576 0.00000 0.00005 -0.00005 0.00000 -2.10576 D55 2.09996 0.00000 0.00002 0.00001 0.00003 2.09998 D56 2.10576 0.00000 -0.00005 0.00005 0.00000 2.10576 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07747 0.00000 -0.00003 0.00006 0.00003 -2.07744 D59 -2.09996 0.00000 -0.00002 -0.00001 -0.00003 -2.09998 D60 2.07747 0.00000 0.00003 -0.00006 -0.00003 2.07744 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12160 0.00001 0.00006 0.00006 0.00012 -2.12148 D64 2.14043 0.00002 0.00015 0.00006 0.00021 2.14064 D65 2.12160 -0.00001 -0.00006 -0.00006 -0.00012 2.12148 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02115 0.00001 0.00009 0.00000 0.00009 -2.02106 D68 -2.14043 -0.00002 -0.00015 -0.00006 -0.00021 -2.14064 D69 2.02115 -0.00001 -0.00009 0.00000 -0.00009 2.02107 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.88954 -0.00001 -0.00019 0.00009 -0.00010 -1.88963 D72 0.20053 0.00000 -0.00009 0.00009 -0.00001 0.20053 D73 2.27873 0.00000 -0.00018 0.00010 -0.00008 2.27865 D74 1.88953 0.00001 0.00019 -0.00009 0.00010 1.88963 D75 -0.20054 0.00000 0.00009 -0.00009 0.00001 -0.20053 D76 -2.27874 0.00000 0.00018 -0.00010 0.00008 -2.27865 D77 -2.40417 -0.00001 0.00006 -0.00017 -0.00012 -2.40429 D78 1.77938 0.00001 0.00018 -0.00018 0.00000 1.77938 D79 -0.33489 0.00000 0.00014 -0.00015 -0.00001 -0.33489 D80 2.40417 0.00001 -0.00006 0.00017 0.00012 2.40429 D81 -1.77938 -0.00001 -0.00018 0.00018 0.00000 -1.77938 D82 0.33489 0.00000 -0.00014 0.00014 0.00001 0.33489 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000758 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-4.130970D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3396 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5542 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5513 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0941 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5542 -DE/DX = 0.0 ! ! R10 R(3,16) 1.5513 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0869 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0946 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5545 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0949 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0946 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5548 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0943 -DE/DX = 0.0 ! ! R19 R(15,22) 1.428 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0943 -DE/DX = 0.0 ! ! R21 R(16,23) 1.428 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0968 -DE/DX = 0.0 ! ! R23 R(17,21) 1.1025 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4126 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4126 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4103 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6994 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8843 -DE/DX = 0.0 ! ! A4 A(1,2,6) 112.7448 -DE/DX = 0.0 ! ! A5 A(1,2,9) 108.0693 -DE/DX = 0.0 ! ! A6 A(1,2,15) 106.3495 -DE/DX = 0.0 ! ! A7 A(6,2,9) 110.7366 -DE/DX = 0.0 ! ! A8 A(6,2,15) 109.9278 -DE/DX = 0.0 ! ! A9 A(9,2,15) 108.8484 -DE/DX = 0.0 ! ! A10 A(4,3,7) 112.7448 -DE/DX = 0.0 ! ! A11 A(4,3,12) 108.0693 -DE/DX = 0.0 ! ! A12 A(4,3,16) 106.3495 -DE/DX = 0.0 ! ! A13 A(7,3,12) 110.7366 -DE/DX = 0.0 ! ! A14 A(7,3,16) 109.9278 -DE/DX = 0.0 ! ! A15 A(12,3,16) 108.8484 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4103 -DE/DX = 0.0 ! ! A17 A(1,4,8) 123.8843 -DE/DX = 0.0 ! ! A18 A(3,4,8) 121.6994 -DE/DX = 0.0 ! ! A19 A(2,9,10) 109.0047 -DE/DX = 0.0 ! ! A20 A(2,9,11) 108.9801 -DE/DX = 0.0 ! ! A21 A(2,9,12) 109.4863 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9449 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.4129 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9409 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.4863 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.0047 -DE/DX = 0.0 ! ! A27 A(3,12,14) 108.9801 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.4129 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9409 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9448 -DE/DX = 0.0 ! ! A31 A(2,15,16) 109.5175 -DE/DX = 0.0 ! ! A32 A(2,15,18) 109.4556 -DE/DX = 0.0 ! ! A33 A(2,15,22) 113.9044 -DE/DX = 0.0 ! ! A34 A(16,15,18) 111.9015 -DE/DX = 0.0 ! ! A35 A(16,15,22) 104.9157 -DE/DX = 0.0 ! ! A36 A(18,15,22) 107.1126 -DE/DX = 0.0 ! ! A37 A(3,16,15) 109.5175 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.4555 -DE/DX = 0.0 ! ! A39 A(3,16,23) 113.9044 -DE/DX = 0.0 ! ! A40 A(15,16,19) 111.9015 -DE/DX = 0.0 ! ! A41 A(15,16,23) 104.9157 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.1125 -DE/DX = 0.0 ! ! A43 A(20,17,21) 109.4172 -DE/DX = 0.0 ! ! A44 A(20,17,22) 109.0569 -DE/DX = 0.0 ! ! A45 A(20,17,23) 109.0569 -DE/DX = 0.0 ! ! A46 A(21,17,22) 110.4868 -DE/DX = 0.0 ! ! A47 A(21,17,23) 110.4868 -DE/DX = 0.0 ! ! A48 A(22,17,23) 108.3019 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.1024 -DE/DX = 0.0 ! ! A50 A(16,23,17) 109.1024 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.5094 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 57.7647 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -58.9698 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 1.3472 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -121.3787 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 121.8868 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -179.1221 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1221 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -176.8954 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 66.7174 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -54.7907 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 59.1611 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -57.2261 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -178.7342 -DE/DX = 0.0 ! ! D17 D(15,2,9,10) -61.7921 -DE/DX = 0.0 ! ! D18 D(15,2,9,11) -178.1793 -DE/DX = 0.0 ! ! D19 D(15,2,9,12) 60.3125 -DE/DX = 0.0 ! ! D20 D(1,2,15,16) 55.8802 -DE/DX = 0.0 ! ! D21 D(1,2,15,18) -67.1397 -DE/DX = 0.0 ! ! D22 D(1,2,15,22) 172.9979 -DE/DX = 0.0 ! ! D23 D(6,2,15,16) 178.2199 -DE/DX = 0.0 ! ! D24 D(6,2,15,18) 55.2 -DE/DX = 0.0 ! ! D25 D(6,2,15,22) -64.6623 -DE/DX = 0.0 ! ! D26 D(9,2,15,16) -60.332 -DE/DX = 0.0 ! ! D27 D(9,2,15,18) 176.6481 -DE/DX = 0.0 ! ! D28 D(9,2,15,22) 56.7857 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 179.5094 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -1.3472 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -57.7647 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 121.3787 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 58.9698 -DE/DX = 0.0 ! ! D34 D(16,3,4,8) -121.8868 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 54.7907 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 176.8954 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -66.7174 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) 178.7342 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -59.1611 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 57.2261 -DE/DX = 0.0 ! ! D41 D(16,3,12,9) -60.3125 -DE/DX = 0.0 ! ! D42 D(16,3,12,13) 61.7921 -DE/DX = 0.0 ! ! D43 D(16,3,12,14) 178.1793 -DE/DX = 0.0 ! ! D44 D(4,3,16,15) -55.8803 -DE/DX = 0.0 ! ! D45 D(4,3,16,19) 67.1396 -DE/DX = 0.0 ! ! D46 D(4,3,16,23) -172.998 -DE/DX = 0.0 ! ! D47 D(7,3,16,15) -178.22 -DE/DX = 0.0 ! ! D48 D(7,3,16,19) -55.2001 -DE/DX = 0.0 ! ! D49 D(7,3,16,23) 64.6623 -DE/DX = 0.0 ! ! D50 D(12,3,16,15) 60.3319 -DE/DX = 0.0 ! ! D51 D(12,3,16,19) -176.6482 -DE/DX = 0.0 ! ! D52 D(12,3,16,23) -56.7858 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -120.651 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 120.3188 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 120.651 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -119.0302 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -120.3188 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 119.0302 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(2,15,16,3) 0.0 -DE/DX = 0.0 ! ! D63 D(2,15,16,19) -121.5588 -DE/DX = 0.0 ! ! D64 D(2,15,16,23) 122.6378 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 121.5589 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0001 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -115.8034 -DE/DX = 0.0 ! ! D68 D(22,15,16,3) -122.6376 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 115.8036 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0001 -DE/DX = 0.0 ! ! D71 D(2,15,22,17) -108.2624 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 11.4897 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 130.5618 -DE/DX = 0.0 ! ! D74 D(3,16,23,17) 108.2623 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -11.4898 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -130.5619 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -137.7489 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 101.9509 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -19.1875 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 137.749 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -101.9508 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) 19.1876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073977 0.603568 -0.000098 2 6 0 -0.852476 -0.022326 0.640114 3 6 0 -0.852474 2.569025 0.640122 4 6 0 -2.073977 1.943137 -0.000093 5 1 0 -2.879517 -0.002417 -0.406689 6 1 0 -0.876617 -1.115915 0.617704 7 1 0 -0.876614 3.662614 0.617719 8 1 0 -2.879516 2.549125 -0.406681 9 6 0 -0.755380 0.496109 2.102038 10 1 0 0.154022 0.096383 2.562428 11 1 0 -1.601702 0.104901 2.675440 12 6 0 -0.755378 2.050581 2.102042 13 1 0 0.154024 2.450303 2.562436 14 1 0 -1.601700 2.441787 2.675447 15 6 0 0.372709 0.495942 -0.157825 16 6 0 0.372710 2.050760 -0.157820 17 6 0 2.235140 1.273347 0.974274 18 1 0 0.345835 0.087746 -1.172822 19 1 0 0.345835 2.458962 -1.172815 20 1 0 3.303464 1.273347 0.726018 21 1 0 2.113488 1.273345 2.070050 22 8 0 1.630450 0.128383 0.409719 23 8 0 1.630452 2.418315 0.409723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514490 0.000000 3 C 2.401036 2.591350 0.000000 4 C 1.339570 2.401036 1.514490 0.000000 5 H 1.086936 2.281467 3.437591 2.144621 0.000000 6 H 2.184484 1.094085 3.685087 3.342625 2.510153 7 H 3.342625 3.685087 1.094085 2.184484 4.300406 8 H 2.144621 3.437591 2.281467 1.086936 2.551542 9 C 2.483791 1.554163 2.538426 2.872550 3.324786 10 H 3.433330 2.173113 3.289719 3.865359 4.245914 11 H 2.762284 2.172574 3.282646 3.280340 3.338241 12 C 2.872550 2.538426 1.554163 2.483791 3.875629 13 H 3.865359 3.289719 2.173113 3.433331 4.902439 14 H 3.280340 3.282646 2.172574 2.762284 4.136002 15 C 2.454126 1.551253 2.536822 2.847020 3.299587 16 C 2.847020 2.536822 1.551253 2.454126 3.854148 17 C 4.468389 3.365086 3.365085 4.468389 5.449253 18 H 2.738037 2.175960 3.298402 3.266995 3.316321 19 H 3.266994 3.298401 2.175959 2.738036 4.128951 20 H 5.467424 4.354076 4.354076 5.467424 6.414036 21 H 4.719002 3.538420 3.538419 4.719001 5.717684 22 O 3.757198 2.498142 3.489231 4.145366 4.585133 23 O 4.145366 3.489232 2.498143 3.757198 5.183271 6 7 8 9 10 6 H 0.000000 7 H 4.778529 0.000000 8 H 4.300406 2.510153 0.000000 9 C 2.194667 3.499236 3.875629 0.000000 10 H 2.512734 4.190717 4.902439 1.094875 0.000000 11 H 2.500083 4.173403 4.136002 1.094575 1.759378 12 C 3.499236 2.194667 3.324786 1.554473 2.204055 13 H 4.190717 2.512735 4.245914 2.204055 2.353920 14 H 4.173403 2.500083 3.338240 2.197890 2.931937 15 C 2.181821 3.491430 3.854148 2.525779 2.758124 16 C 3.491430 2.181821 3.299586 2.965887 3.356660 17 C 3.939385 3.939383 5.449253 3.289249 2.870284 18 H 2.479752 4.180921 4.128952 3.479100 3.740182 19 H 4.180920 2.479752 3.316320 3.973679 4.423869 20 H 4.815951 4.815950 6.414036 4.355656 3.831009 21 H 4.093727 4.093724 5.717683 2.972460 2.338201 22 O 2.806585 4.338136 5.183271 2.948109 2.610560 23 O 4.338137 2.806585 4.585132 3.500143 3.493616 11 12 13 14 15 11 H 0.000000 12 C 2.197890 0.000000 13 H 2.931937 1.094875 0.000000 14 H 2.336886 1.094575 1.759378 0.000000 15 C 3.475428 2.965887 3.356660 3.963840 0.000000 16 C 3.963840 2.525780 2.758125 3.475428 1.554818 17 C 4.356672 3.289249 2.870284 4.356671 2.314014 18 H 4.313039 3.973679 4.423869 4.913611 1.094333 19 H 4.913610 3.479100 3.740183 4.313039 2.210062 20 H 5.406122 4.355656 3.831009 5.406122 3.158301 21 H 3.941369 2.972459 2.338199 3.941368 2.932250 22 O 3.947258 3.500141 3.493614 4.575167 1.427977 23 O 4.575169 2.948111 2.610562 3.947260 2.366336 16 17 18 19 20 16 C 0.000000 17 C 2.314013 0.000000 18 H 2.210062 3.095989 0.000000 19 H 1.094333 3.095989 2.371216 0.000000 20 H 3.158301 1.096789 3.709288 3.709289 0.000000 21 H 2.932250 1.102508 3.878976 3.878976 1.795122 22 O 2.366337 1.412557 2.038706 3.096167 2.051820 23 O 1.427977 1.412557 3.096166 2.038706 2.051820 21 22 23 21 H 0.000000 22 O 2.073876 0.000000 23 O 2.073877 2.289933 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018390 -0.669784 -0.669663 2 6 0 -0.797446 -1.295675 -0.028387 3 6 0 -0.797445 1.295675 -0.028383 4 6 0 -2.018390 0.669786 -0.669662 5 1 0 -2.823575 -1.275769 -1.076955 6 1 0 -0.821567 -2.389264 -0.050815 7 1 0 -0.821566 2.389265 -0.050810 8 1 0 -2.823574 1.275773 -1.076952 9 6 0 -0.701624 -0.777238 1.433620 10 1 0 0.207377 -1.176963 1.894803 11 1 0 -1.548445 -1.168445 2.006285 12 6 0 -0.701623 0.777235 1.433622 13 1 0 0.207378 1.176958 1.894806 14 1 0 -1.548444 1.168441 2.006288 15 6 0 0.428433 -0.777408 -0.825259 16 6 0 0.428433 0.777410 -0.825258 17 6 0 2.289877 0.000000 0.308460 18 1 0 0.402443 -1.185606 -1.840278 19 1 0 0.402442 1.185610 -1.840276 20 1 0 3.358417 0.000000 0.061135 21 1 0 2.167270 0.000000 1.404130 22 8 0 1.685680 -1.144966 -0.256619 23 8 0 1.685681 1.144966 -0.256619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112531 1.1810385 1.0822777 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15182 -19.15182 -10.27627 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18530 -10.18446 -10.18259 Alpha occ. eigenvalues -- -10.18240 -1.08214 -0.99184 -0.86266 -0.75235 Alpha occ. eigenvalues -- -0.74954 -0.74118 -0.64159 -0.61845 -0.59222 Alpha occ. eigenvalues -- -0.58780 -0.52793 -0.50960 -0.49768 -0.48524 Alpha occ. eigenvalues -- -0.44838 -0.43793 -0.43329 -0.40528 -0.40503 Alpha occ. eigenvalues -- -0.39498 -0.38605 -0.37601 -0.35191 -0.33598 Alpha occ. eigenvalues -- -0.32366 -0.30711 -0.29993 -0.26217 -0.26129 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10154 0.10908 0.13084 Alpha virt. eigenvalues -- 0.13591 0.14067 0.14498 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17329 0.17611 0.20200 0.20530 0.21065 Alpha virt. eigenvalues -- 0.22032 0.22373 0.22761 0.23991 0.24679 Alpha virt. eigenvalues -- 0.25521 0.28056 0.31708 0.34530 0.39849 Alpha virt. eigenvalues -- 0.42236 0.48772 0.50028 0.51627 0.53853 Alpha virt. eigenvalues -- 0.55201 0.55504 0.56423 0.59580 0.59595 Alpha virt. eigenvalues -- 0.61125 0.62247 0.63525 0.64069 0.66714 Alpha virt. eigenvalues -- 0.67519 0.67870 0.71087 0.71145 0.76824 Alpha virt. eigenvalues -- 0.78472 0.80788 0.81101 0.82512 0.83159 Alpha virt. eigenvalues -- 0.84532 0.84828 0.85257 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88026 0.89906 0.91605 0.92075 0.93389 Alpha virt. eigenvalues -- 0.94091 0.94857 0.96368 1.02698 1.03197 Alpha virt. eigenvalues -- 1.08791 1.10646 1.11231 1.16017 1.17473 Alpha virt. eigenvalues -- 1.19820 1.21355 1.25615 1.30465 1.33024 Alpha virt. eigenvalues -- 1.37316 1.39219 1.48509 1.48899 1.53243 Alpha virt. eigenvalues -- 1.58339 1.60903 1.62648 1.63874 1.67136 Alpha virt. eigenvalues -- 1.69919 1.71229 1.74338 1.76610 1.77149 Alpha virt. eigenvalues -- 1.78113 1.83557 1.83721 1.87130 1.90590 Alpha virt. eigenvalues -- 1.92557 1.93270 1.99704 2.01115 2.01484 Alpha virt. eigenvalues -- 2.02187 2.05142 2.05681 2.07276 2.09665 Alpha virt. eigenvalues -- 2.12504 2.12973 2.18745 2.21059 2.21605 Alpha virt. eigenvalues -- 2.24413 2.26294 2.31055 2.36648 2.37328 Alpha virt. eigenvalues -- 2.39135 2.41220 2.44111 2.46301 2.46842 Alpha virt. eigenvalues -- 2.48834 2.54470 2.57277 2.62369 2.66998 Alpha virt. eigenvalues -- 2.67638 2.69540 2.70673 2.72703 2.77716 Alpha virt. eigenvalues -- 2.82135 2.82562 2.86901 2.89873 2.92687 Alpha virt. eigenvalues -- 2.99072 3.15570 4.01851 4.17453 4.21415 Alpha virt. eigenvalues -- 4.26811 4.27416 4.41466 4.42806 4.56019 Alpha virt. eigenvalues -- 4.56463 4.71281 5.03157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978402 0.345813 -0.051476 0.654508 0.366279 -0.035311 2 C 0.345813 5.070635 0.009568 -0.051476 -0.041990 0.370081 3 C -0.051476 0.009568 5.070635 0.345813 0.005507 -0.000012 4 C 0.654508 -0.051476 0.345813 4.978402 -0.047065 0.006779 5 H 0.366279 -0.041990 0.005507 -0.047065 0.592982 -0.005885 6 H -0.035311 0.370081 -0.000012 0.006779 -0.005885 0.610122 7 H 0.006779 -0.000012 0.370081 -0.035311 -0.000131 0.000000 8 H -0.047065 0.005507 -0.041990 0.366279 -0.006582 -0.000131 9 C -0.025710 0.345628 -0.039852 -0.033372 0.003485 -0.040580 10 H 0.005134 -0.033517 0.001505 0.000879 -0.000181 -0.001200 11 H -0.004801 -0.030484 0.001614 0.002124 0.000493 -0.002393 12 C -0.033372 -0.039852 0.345628 -0.025710 -0.000176 0.005162 13 H 0.000879 0.001505 -0.033517 0.005134 0.000019 -0.000134 14 H 0.002124 0.001614 -0.030484 -0.004801 -0.000003 -0.000145 15 C -0.033703 0.347078 -0.048219 -0.017405 0.002220 -0.036973 16 C -0.017405 -0.048219 0.347078 -0.033703 0.000008 0.005515 17 C -0.000127 0.001066 0.001066 -0.000127 0.000001 -0.000360 18 H 0.002428 -0.063382 0.003266 0.001583 0.000333 -0.004991 19 H 0.001583 0.003266 -0.063382 0.002428 0.000010 -0.000168 20 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 -0.000002 21 H -0.000110 0.002684 0.002684 -0.000110 0.000000 0.000073 22 O 0.002475 -0.045171 -0.001099 0.000847 -0.000051 0.000841 23 O 0.000847 -0.001099 -0.045171 0.002475 0.000003 -0.000074 7 8 9 10 11 12 1 C 0.006779 -0.047065 -0.025710 0.005134 -0.004801 -0.033372 2 C -0.000012 0.005507 0.345628 -0.033517 -0.030484 -0.039852 3 C 0.370081 -0.041990 -0.039852 0.001505 0.001614 0.345628 4 C -0.035311 0.366279 -0.033372 0.000879 0.002124 -0.025710 5 H -0.000131 -0.006582 0.003485 -0.000181 0.000493 -0.000176 6 H 0.000000 -0.000131 -0.040580 -0.001200 -0.002393 0.005162 7 H 0.610122 -0.005885 0.005162 -0.000134 -0.000145 -0.040580 8 H -0.005885 0.592982 -0.000176 0.000019 -0.000003 0.003485 9 C 0.005162 -0.000176 5.086325 0.362095 0.368587 0.357687 10 H -0.000134 0.000019 0.362095 0.587341 -0.035711 -0.032818 11 H -0.000145 -0.000003 0.368587 -0.035711 0.591206 -0.030334 12 C -0.040580 0.003485 0.357687 -0.032818 -0.030334 5.086325 13 H -0.001200 -0.000181 -0.032818 -0.010003 0.004163 0.362095 14 H -0.002393 0.000493 -0.030334 0.004163 -0.010650 0.368587 15 C 0.005515 0.000008 -0.025776 -0.009888 0.004507 -0.024569 16 C -0.036973 0.002220 -0.024569 0.002526 0.000200 -0.025776 17 C -0.000360 0.000001 0.000597 -0.000484 0.000016 0.000597 18 H -0.000168 0.000010 0.006116 0.000254 -0.000159 0.000109 19 H -0.004991 0.000333 0.000109 -0.000040 0.000008 0.006116 20 H -0.000002 0.000000 0.000148 0.000120 -0.000002 0.000148 21 H 0.000073 0.000000 -0.001136 0.000189 0.000022 -0.001136 22 O -0.000074 0.000003 -0.001627 0.009457 0.000157 0.000882 23 O 0.000841 -0.000051 0.000882 -0.000388 -0.000019 -0.001627 13 14 15 16 17 18 1 C 0.000879 0.002124 -0.033703 -0.017405 -0.000127 0.002428 2 C 0.001505 0.001614 0.347078 -0.048219 0.001066 -0.063382 3 C -0.033517 -0.030484 -0.048219 0.347078 0.001066 0.003266 4 C 0.005134 -0.004801 -0.017405 -0.033703 -0.000127 0.001583 5 H 0.000019 -0.000003 0.002220 0.000008 0.000001 0.000333 6 H -0.000134 -0.000145 -0.036973 0.005515 -0.000360 -0.004991 7 H -0.001200 -0.002393 0.005515 -0.036973 -0.000360 -0.000168 8 H -0.000181 0.000493 0.000008 0.002220 0.000001 0.000010 9 C -0.032818 -0.030334 -0.025776 -0.024569 0.000597 0.006116 10 H -0.010003 0.004163 -0.009888 0.002526 -0.000484 0.000254 11 H 0.004163 -0.010650 0.004507 0.000200 0.000016 -0.000159 12 C 0.362095 0.368587 -0.024569 -0.025776 0.000597 0.000109 13 H 0.587341 -0.035711 0.002526 -0.009888 -0.000484 -0.000040 14 H -0.035711 0.591206 0.000200 0.004507 0.000016 0.000008 15 C 0.002526 0.000200 4.895988 0.330845 -0.057795 0.375356 16 C -0.009888 0.004507 0.330845 4.895987 -0.057795 -0.036474 17 C -0.000484 0.000016 -0.057795 -0.057795 4.642146 0.005700 18 H -0.000040 0.000008 0.375356 -0.036474 0.005700 0.614971 19 H 0.000254 -0.000159 -0.036474 0.375356 0.005700 -0.006015 20 H 0.000120 -0.000002 0.002839 0.002839 0.373256 0.000246 21 H 0.000189 0.000022 0.002003 0.002003 0.352769 -0.000609 22 O -0.000388 -0.000019 0.227081 -0.032050 0.264178 -0.042467 23 O 0.009457 0.000157 -0.032050 0.227081 0.264178 0.002698 19 20 21 22 23 1 C 0.001583 0.000015 -0.000110 0.002475 0.000847 2 C 0.003266 -0.000425 0.002684 -0.045171 -0.001099 3 C -0.063382 -0.000425 0.002684 -0.001099 -0.045171 4 C 0.002428 0.000015 -0.000110 0.000847 0.002475 5 H 0.000010 0.000000 0.000000 -0.000051 0.000003 6 H -0.000168 -0.000002 0.000073 0.000841 -0.000074 7 H -0.004991 -0.000002 0.000073 -0.000074 0.000841 8 H 0.000333 0.000000 0.000000 0.000003 -0.000051 9 C 0.000109 0.000148 -0.001136 -0.001627 0.000882 10 H -0.000040 0.000120 0.000189 0.009457 -0.000388 11 H 0.000008 -0.000002 0.000022 0.000157 -0.000019 12 C 0.006116 0.000148 -0.001136 0.000882 -0.001627 13 H 0.000254 0.000120 0.000189 -0.000388 0.009457 14 H -0.000159 -0.000002 0.000022 -0.000019 0.000157 15 C -0.036474 0.002839 0.002003 0.227081 -0.032050 16 C 0.375356 0.002839 0.002003 -0.032050 0.227081 17 C 0.005700 0.373256 0.352769 0.264178 0.264178 18 H -0.006015 0.000246 -0.000609 -0.042467 0.002698 19 H 0.614971 0.000246 -0.000609 0.002698 -0.042467 20 H 0.000246 0.617517 -0.073358 -0.033570 -0.033570 21 H -0.000609 -0.073358 0.701634 -0.053437 -0.053437 22 O 0.002698 -0.033570 -0.053437 8.257531 -0.048522 23 O -0.042467 -0.033570 -0.053437 -0.048522 8.257531 Mulliken charges: 1 1 C -0.118185 2 C -0.148818 3 C -0.148818 4 C -0.118185 5 H 0.130723 6 H 0.129785 7 H 0.129785 8 H 0.130723 9 C -0.280873 10 H 0.150683 11 H 0.141602 12 C -0.280873 13 H 0.150683 14 H 0.141602 15 C 0.126684 16 C 0.126685 17 C 0.206249 18 H 0.141226 19 H 0.141226 20 H 0.143848 21 H 0.119597 22 O -0.507674 23 O -0.507674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012538 2 C -0.019033 3 C -0.019033 4 C 0.012537 9 C 0.011412 12 C 0.011412 15 C 0.267910 16 C 0.267911 17 C 0.469693 22 O -0.507674 23 O -0.507674 Electronic spatial extent (au): = 1323.7892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3943 Y= 0.0000 Z= 0.1094 Tot= 1.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6814 ZZ= -63.5004 XY= 0.0000 XZ= 2.2543 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4207 YY= -1.8009 ZZ= 1.3801 XY= 0.0000 XZ= 2.2543 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0480 YYY= 0.0000 ZZZ= -2.8521 XYY= -8.7945 XXY= 0.0000 XXZ= 1.6034 XZZ= 5.9695 YZZ= 0.0000 YYZ= -2.2164 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4941 YYYY= -446.1578 ZZZZ= -383.2842 XXXY= 0.0000 XXXZ= 18.3640 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7478 ZZZY= 0.0000 XXYY= -234.1448 XXZZ= -209.5823 YYZZ= -135.8091 XXYZ= 0.0000 YYXZ= 4.0978 ZZXY= 0.0000 N-N= 6.768646290960D+02 E-N=-2.518922025344D+03 KE= 4.960156971641D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C9H12O2|SJ1815|06- Feb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine||Title Card Required||0,1|C,-2.073977457,0.603567613 ,-0.0000975686|C,-0.8524755145,-0.0223255911,0.640114061|C,-0.85247377 17,2.5690247798,0.6401223124|C,-2.0739766364,1.9431372334,-0.000093252 3|H,-2.8795174679,-0.0024168421,-0.4066894793|H,-0.8766170004,-1.11591 47489,0.6177040993|H,-0.8766138357,3.6626140926,0.6177191495|H,-2.8795 158436,2.549125306,-0.4066813344|C,-0.7553795457,0.4961086522,2.102037 5384|H,0.1540222342,0.0963827192,2.5624282679|H,-1.6017015685,0.104900 796,2.6754395621|C,-0.7553784894,2.0505812061,2.1020423873|H,0.1540237 215,2.4503030352,2.5624358914|H,-1.6016999694,2.4417865755,2.675446908 4|C,0.3727088505,0.4959422243,-0.1578248158|C,0.3727095973,2.050760395 5,-0.1578203675|C,2.2351404828,1.2733473993,0.9742741869|H,0.345834946 7,0.0877461689,-1.1728218903|H,0.3458348548,2.4589622978,-1.1728150532 |H,3.3034640349,1.2733472726,0.7260183647|H,2.1134879662,1.2733450758, 2.0700497586|O,1.6304503159,0.1283826308,0.4097187928|O,1.6304521254,2 .418315388,0.4097234807||Version=EM64W-G09RevD.01|State=1-A|HF=-500.58 48803|RMSD=2.654e-009|RMSF=1.561e-005|Dipole=-0.5485234,0.0000004,0.04 35318|Quadrupole=0.315735,-1.3389114,1.0231764,-0.0000059,1.6766516,-0 .0000041|PG=C01 [X(C9H12O2)]||@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 3 minutes 10.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 09:08:49 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Exercise 2 TS comp\SJ1815_Opt+FreqB3LYP_2ndProduct2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.073977457,0.603567613,-0.0000975686 C,0,-0.8524755145,-0.0223255911,0.640114061 C,0,-0.8524737717,2.5690247798,0.6401223124 C,0,-2.0739766364,1.9431372334,-0.0000932523 H,0,-2.8795174679,-0.0024168421,-0.4066894793 H,0,-0.8766170004,-1.1159147489,0.6177040993 H,0,-0.8766138357,3.6626140926,0.6177191495 H,0,-2.8795158436,2.549125306,-0.4066813344 C,0,-0.7553795457,0.4961086522,2.1020375384 H,0,0.1540222342,0.0963827192,2.5624282679 H,0,-1.6017015685,0.104900796,2.6754395621 C,0,-0.7553784894,2.0505812061,2.1020423873 H,0,0.1540237215,2.4503030352,2.5624358914 H,0,-1.6016999694,2.4417865755,2.6754469084 C,0,0.3727088505,0.4959422243,-0.1578248158 C,0,0.3727095973,2.0507603955,-0.1578203675 C,0,2.2351404828,1.2733473993,0.9742741869 H,0,0.3458349467,0.0877461689,-1.1728218903 H,0,0.3458348548,2.4589622978,-1.1728150532 H,0,3.3034640349,1.2733472726,0.7260183647 H,0,2.1134879662,1.2733450758,2.0700497586 O,0,1.6304503159,0.1283826308,0.4097187928 O,0,1.6304521254,2.418315388,0.4097234807 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3396 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5542 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.5513 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0941 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5542 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.5513 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0946 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5545 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0946 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5548 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0943 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.428 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0943 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.428 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0968 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.1025 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4126 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4126 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4103 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6994 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8843 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 112.7448 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 108.0693 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 106.3495 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 110.7366 calculate D2E/DX2 analytically ! ! A8 A(6,2,15) 109.9278 calculate D2E/DX2 analytically ! ! A9 A(9,2,15) 108.8484 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 112.7448 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 108.0693 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 106.3495 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 110.7366 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 109.9278 calculate D2E/DX2 analytically ! ! A15 A(12,3,16) 108.8484 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4103 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 123.8843 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 121.6994 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 109.0047 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 108.9801 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 109.4863 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9449 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.4129 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9409 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.4863 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 109.0047 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 108.9801 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 111.4129 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9409 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.9448 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 109.5175 calculate D2E/DX2 analytically ! ! A32 A(2,15,18) 109.4556 calculate D2E/DX2 analytically ! ! A33 A(2,15,22) 113.9044 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 111.9015 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 104.9157 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 107.1126 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 109.5175 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.4555 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 113.9044 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 111.9015 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 104.9157 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.1125 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 109.4172 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 109.0569 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 109.0569 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 110.4868 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 110.4868 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 108.3019 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 109.1024 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 109.1024 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.5094 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 57.7647 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -58.9698 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 1.3472 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -121.3787 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 121.8868 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -179.1221 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1221 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -176.8954 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 66.7174 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -54.7907 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 59.1611 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -57.2261 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) -178.7342 calculate D2E/DX2 analytically ! ! D17 D(15,2,9,10) -61.7921 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,11) -178.1793 calculate D2E/DX2 analytically ! ! D19 D(15,2,9,12) 60.3125 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,16) 55.8802 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,18) -67.1397 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,22) 172.9979 calculate D2E/DX2 analytically ! ! D23 D(6,2,15,16) 178.2199 calculate D2E/DX2 analytically ! ! D24 D(6,2,15,18) 55.2 calculate D2E/DX2 analytically ! ! D25 D(6,2,15,22) -64.6623 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,16) -60.332 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,18) 176.6481 calculate D2E/DX2 analytically ! ! D28 D(9,2,15,22) 56.7857 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 179.5094 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -1.3472 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) -57.7647 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 121.3787 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) 58.9698 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,8) -121.8868 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) 54.7907 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 176.8954 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -66.7174 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) 178.7342 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -59.1611 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 57.2261 calculate D2E/DX2 analytically ! ! D41 D(16,3,12,9) -60.3125 calculate D2E/DX2 analytically ! ! D42 D(16,3,12,13) 61.7921 calculate D2E/DX2 analytically ! ! D43 D(16,3,12,14) 178.1793 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,15) -55.8803 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,19) 67.1396 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,23) -172.998 calculate D2E/DX2 analytically ! ! D47 D(7,3,16,15) -178.22 calculate D2E/DX2 analytically ! ! D48 D(7,3,16,19) -55.2001 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,23) 64.6623 calculate D2E/DX2 analytically ! ! D50 D(12,3,16,15) 60.3319 calculate D2E/DX2 analytically ! ! D51 D(12,3,16,19) -176.6482 calculate D2E/DX2 analytically ! ! D52 D(12,3,16,23) -56.7858 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -120.651 calculate D2E/DX2 analytically ! ! D55 D(2,9,12,14) 120.3188 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 120.651 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -119.0302 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -120.3188 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 119.0302 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(2,15,16,3) 0.0 calculate D2E/DX2 analytically ! ! D63 D(2,15,16,19) -121.5588 calculate D2E/DX2 analytically ! ! D64 D(2,15,16,23) 122.6378 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,3) 121.5589 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0001 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -115.8034 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,3) -122.6376 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 115.8036 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.0001 calculate D2E/DX2 analytically ! ! D71 D(2,15,22,17) -108.2624 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 11.4897 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 130.5618 calculate D2E/DX2 analytically ! ! D74 D(3,16,23,17) 108.2623 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -11.4898 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -130.5619 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -137.7489 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 101.9509 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -19.1875 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 137.749 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -101.9508 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 19.1876 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 -2.073977 0.603568 -0.000098 2 6 0 -0.852476 -0.022326 0.640114 3 6 0 -0.852474 2.569025 0.640122 4 6 0 -2.073977 1.943137 -0.000093 5 1 0 -2.879517 -0.002417 -0.406689 6 1 0 -0.876617 -1.115915 0.617704 7 1 0 -0.876614 3.662614 0.617719 8 1 0 -2.879516 2.549125 -0.406681 9 6 0 -0.755380 0.496109 2.102038 10 1 0 0.154022 0.096383 2.562428 11 1 0 -1.601702 0.104901 2.675440 12 6 0 -0.755378 2.050581 2.102042 13 1 0 0.154024 2.450303 2.562436 14 1 0 -1.601700 2.441787 2.675447 15 6 0 0.372709 0.495942 -0.157825 16 6 0 0.372710 2.050760 -0.157820 17 6 0 2.235140 1.273347 0.974274 18 1 0 0.345835 0.087746 -1.172822 19 1 0 0.345835 2.458962 -1.172815 20 1 0 3.303464 1.273347 0.726018 21 1 0 2.113488 1.273345 2.070050 22 8 0 1.630450 0.128383 0.409719 23 8 0 1.630452 2.418315 0.409723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514490 0.000000 3 C 2.401036 2.591350 0.000000 4 C 1.339570 2.401036 1.514490 0.000000 5 H 1.086936 2.281467 3.437591 2.144621 0.000000 6 H 2.184484 1.094085 3.685087 3.342625 2.510153 7 H 3.342625 3.685087 1.094085 2.184484 4.300406 8 H 2.144621 3.437591 2.281467 1.086936 2.551542 9 C 2.483791 1.554163 2.538426 2.872550 3.324786 10 H 3.433330 2.173113 3.289719 3.865359 4.245914 11 H 2.762284 2.172574 3.282646 3.280340 3.338241 12 C 2.872550 2.538426 1.554163 2.483791 3.875629 13 H 3.865359 3.289719 2.173113 3.433331 4.902439 14 H 3.280340 3.282646 2.172574 2.762284 4.136002 15 C 2.454126 1.551253 2.536822 2.847020 3.299587 16 C 2.847020 2.536822 1.551253 2.454126 3.854148 17 C 4.468389 3.365086 3.365085 4.468389 5.449253 18 H 2.738037 2.175960 3.298402 3.266995 3.316321 19 H 3.266994 3.298401 2.175959 2.738036 4.128951 20 H 5.467424 4.354076 4.354076 5.467424 6.414036 21 H 4.719002 3.538420 3.538419 4.719001 5.717684 22 O 3.757198 2.498142 3.489231 4.145366 4.585133 23 O 4.145366 3.489232 2.498143 3.757198 5.183271 6 7 8 9 10 6 H 0.000000 7 H 4.778529 0.000000 8 H 4.300406 2.510153 0.000000 9 C 2.194667 3.499236 3.875629 0.000000 10 H 2.512734 4.190717 4.902439 1.094875 0.000000 11 H 2.500083 4.173403 4.136002 1.094575 1.759378 12 C 3.499236 2.194667 3.324786 1.554473 2.204055 13 H 4.190717 2.512735 4.245914 2.204055 2.353920 14 H 4.173403 2.500083 3.338240 2.197890 2.931937 15 C 2.181821 3.491430 3.854148 2.525779 2.758124 16 C 3.491430 2.181821 3.299586 2.965887 3.356660 17 C 3.939385 3.939383 5.449253 3.289249 2.870284 18 H 2.479752 4.180921 4.128952 3.479100 3.740182 19 H 4.180920 2.479752 3.316320 3.973679 4.423869 20 H 4.815951 4.815950 6.414036 4.355656 3.831009 21 H 4.093727 4.093724 5.717683 2.972460 2.338201 22 O 2.806585 4.338136 5.183271 2.948109 2.610560 23 O 4.338137 2.806585 4.585132 3.500143 3.493616 11 12 13 14 15 11 H 0.000000 12 C 2.197890 0.000000 13 H 2.931937 1.094875 0.000000 14 H 2.336886 1.094575 1.759378 0.000000 15 C 3.475428 2.965887 3.356660 3.963840 0.000000 16 C 3.963840 2.525780 2.758125 3.475428 1.554818 17 C 4.356672 3.289249 2.870284 4.356671 2.314014 18 H 4.313039 3.973679 4.423869 4.913611 1.094333 19 H 4.913610 3.479100 3.740183 4.313039 2.210062 20 H 5.406122 4.355656 3.831009 5.406122 3.158301 21 H 3.941369 2.972459 2.338199 3.941368 2.932250 22 O 3.947258 3.500141 3.493614 4.575167 1.427977 23 O 4.575169 2.948111 2.610562 3.947260 2.366336 16 17 18 19 20 16 C 0.000000 17 C 2.314013 0.000000 18 H 2.210062 3.095989 0.000000 19 H 1.094333 3.095989 2.371216 0.000000 20 H 3.158301 1.096789 3.709288 3.709289 0.000000 21 H 2.932250 1.102508 3.878976 3.878976 1.795122 22 O 2.366337 1.412557 2.038706 3.096167 2.051820 23 O 1.427977 1.412557 3.096166 2.038706 2.051820 21 22 23 21 H 0.000000 22 O 2.073876 0.000000 23 O 2.073877 2.289933 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018390 -0.669784 -0.669663 2 6 0 -0.797446 -1.295675 -0.028387 3 6 0 -0.797445 1.295675 -0.028383 4 6 0 -2.018390 0.669786 -0.669662 5 1 0 -2.823575 -1.275769 -1.076955 6 1 0 -0.821567 -2.389264 -0.050815 7 1 0 -0.821566 2.389265 -0.050810 8 1 0 -2.823574 1.275773 -1.076952 9 6 0 -0.701624 -0.777238 1.433620 10 1 0 0.207377 -1.176963 1.894803 11 1 0 -1.548445 -1.168445 2.006285 12 6 0 -0.701623 0.777235 1.433622 13 1 0 0.207378 1.176958 1.894806 14 1 0 -1.548444 1.168441 2.006288 15 6 0 0.428433 -0.777408 -0.825259 16 6 0 0.428433 0.777410 -0.825258 17 6 0 2.289877 0.000000 0.308460 18 1 0 0.402443 -1.185606 -1.840278 19 1 0 0.402442 1.185610 -1.840276 20 1 0 3.358417 0.000000 0.061135 21 1 0 2.167270 0.000000 1.404130 22 8 0 1.685680 -1.144966 -0.256619 23 8 0 1.685681 1.144966 -0.256619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112531 1.1810385 1.0822777 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8646290960 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\SJ1815_Opt+FreqB3LYP_2ndProduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880268 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.96D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D+01 8.22D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.51D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-13 5.48D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15182 -19.15182 -10.27627 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18530 -10.18446 -10.18259 Alpha occ. eigenvalues -- -10.18240 -1.08214 -0.99184 -0.86266 -0.75235 Alpha occ. eigenvalues -- -0.74954 -0.74118 -0.64159 -0.61845 -0.59222 Alpha occ. eigenvalues -- -0.58780 -0.52793 -0.50960 -0.49768 -0.48524 Alpha occ. eigenvalues -- -0.44838 -0.43793 -0.43329 -0.40528 -0.40503 Alpha occ. eigenvalues -- -0.39498 -0.38605 -0.37601 -0.35191 -0.33598 Alpha occ. eigenvalues -- -0.32366 -0.30711 -0.29993 -0.26217 -0.26129 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10154 0.10908 0.13084 Alpha virt. eigenvalues -- 0.13591 0.14067 0.14498 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17329 0.17611 0.20200 0.20530 0.21065 Alpha virt. eigenvalues -- 0.22032 0.22373 0.22761 0.23991 0.24679 Alpha virt. eigenvalues -- 0.25521 0.28056 0.31708 0.34530 0.39849 Alpha virt. eigenvalues -- 0.42236 0.48772 0.50028 0.51627 0.53853 Alpha virt. eigenvalues -- 0.55201 0.55504 0.56423 0.59580 0.59595 Alpha virt. eigenvalues -- 0.61125 0.62247 0.63525 0.64069 0.66714 Alpha virt. eigenvalues -- 0.67519 0.67870 0.71087 0.71145 0.76824 Alpha virt. eigenvalues -- 0.78472 0.80788 0.81101 0.82512 0.83159 Alpha virt. eigenvalues -- 0.84532 0.84828 0.85257 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88026 0.89906 0.91605 0.92075 0.93389 Alpha virt. eigenvalues -- 0.94091 0.94857 0.96368 1.02698 1.03197 Alpha virt. eigenvalues -- 1.08791 1.10646 1.11231 1.16017 1.17473 Alpha virt. eigenvalues -- 1.19820 1.21355 1.25615 1.30465 1.33024 Alpha virt. eigenvalues -- 1.37316 1.39219 1.48509 1.48899 1.53243 Alpha virt. eigenvalues -- 1.58339 1.60903 1.62648 1.63874 1.67136 Alpha virt. eigenvalues -- 1.69919 1.71229 1.74338 1.76610 1.77149 Alpha virt. eigenvalues -- 1.78113 1.83557 1.83721 1.87130 1.90590 Alpha virt. eigenvalues -- 1.92557 1.93270 1.99704 2.01115 2.01484 Alpha virt. eigenvalues -- 2.02187 2.05142 2.05681 2.07276 2.09665 Alpha virt. eigenvalues -- 2.12504 2.12973 2.18745 2.21059 2.21605 Alpha virt. eigenvalues -- 2.24413 2.26294 2.31055 2.36648 2.37328 Alpha virt. eigenvalues -- 2.39135 2.41220 2.44111 2.46301 2.46842 Alpha virt. eigenvalues -- 2.48834 2.54470 2.57277 2.62369 2.66998 Alpha virt. eigenvalues -- 2.67638 2.69540 2.70673 2.72703 2.77716 Alpha virt. eigenvalues -- 2.82135 2.82562 2.86901 2.89873 2.92687 Alpha virt. eigenvalues -- 2.99072 3.15570 4.01851 4.17453 4.21415 Alpha virt. eigenvalues -- 4.26811 4.27416 4.41466 4.42806 4.56019 Alpha virt. eigenvalues -- 4.56463 4.71281 5.03157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978401 0.345813 -0.051476 0.654508 0.366279 -0.035311 2 C 0.345813 5.070635 0.009568 -0.051476 -0.041990 0.370081 3 C -0.051476 0.009568 5.070635 0.345813 0.005507 -0.000012 4 C 0.654508 -0.051476 0.345813 4.978402 -0.047065 0.006779 5 H 0.366279 -0.041990 0.005507 -0.047065 0.592982 -0.005885 6 H -0.035311 0.370081 -0.000012 0.006779 -0.005885 0.610122 7 H 0.006779 -0.000012 0.370081 -0.035311 -0.000131 0.000000 8 H -0.047065 0.005507 -0.041990 0.366279 -0.006582 -0.000131 9 C -0.025710 0.345628 -0.039852 -0.033372 0.003485 -0.040580 10 H 0.005134 -0.033517 0.001505 0.000879 -0.000181 -0.001200 11 H -0.004801 -0.030484 0.001614 0.002124 0.000493 -0.002393 12 C -0.033372 -0.039852 0.345628 -0.025710 -0.000176 0.005162 13 H 0.000879 0.001505 -0.033517 0.005134 0.000019 -0.000134 14 H 0.002124 0.001614 -0.030484 -0.004801 -0.000003 -0.000145 15 C -0.033703 0.347078 -0.048219 -0.017405 0.002220 -0.036973 16 C -0.017405 -0.048219 0.347078 -0.033703 0.000008 0.005515 17 C -0.000127 0.001066 0.001066 -0.000127 0.000001 -0.000360 18 H 0.002428 -0.063382 0.003266 0.001583 0.000333 -0.004991 19 H 0.001583 0.003266 -0.063382 0.002428 0.000010 -0.000168 20 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 -0.000002 21 H -0.000110 0.002684 0.002684 -0.000110 0.000000 0.000073 22 O 0.002475 -0.045171 -0.001099 0.000847 -0.000051 0.000841 23 O 0.000847 -0.001099 -0.045171 0.002475 0.000003 -0.000074 7 8 9 10 11 12 1 C 0.006779 -0.047065 -0.025710 0.005134 -0.004801 -0.033372 2 C -0.000012 0.005507 0.345628 -0.033517 -0.030484 -0.039852 3 C 0.370081 -0.041990 -0.039852 0.001505 0.001614 0.345628 4 C -0.035311 0.366279 -0.033372 0.000879 0.002124 -0.025710 5 H -0.000131 -0.006582 0.003485 -0.000181 0.000493 -0.000176 6 H 0.000000 -0.000131 -0.040580 -0.001200 -0.002393 0.005162 7 H 0.610122 -0.005885 0.005162 -0.000134 -0.000145 -0.040580 8 H -0.005885 0.592982 -0.000176 0.000019 -0.000003 0.003485 9 C 0.005162 -0.000176 5.086326 0.362095 0.368587 0.357687 10 H -0.000134 0.000019 0.362095 0.587341 -0.035711 -0.032818 11 H -0.000145 -0.000003 0.368587 -0.035711 0.591206 -0.030334 12 C -0.040580 0.003485 0.357687 -0.032818 -0.030334 5.086326 13 H -0.001200 -0.000181 -0.032818 -0.010003 0.004163 0.362095 14 H -0.002393 0.000493 -0.030334 0.004163 -0.010650 0.368587 15 C 0.005515 0.000008 -0.025776 -0.009888 0.004507 -0.024569 16 C -0.036973 0.002220 -0.024569 0.002526 0.000200 -0.025776 17 C -0.000360 0.000001 0.000597 -0.000484 0.000016 0.000597 18 H -0.000168 0.000010 0.006116 0.000254 -0.000159 0.000109 19 H -0.004991 0.000333 0.000109 -0.000040 0.000008 0.006116 20 H -0.000002 0.000000 0.000148 0.000120 -0.000002 0.000148 21 H 0.000073 0.000000 -0.001136 0.000189 0.000022 -0.001136 22 O -0.000074 0.000003 -0.001627 0.009457 0.000157 0.000882 23 O 0.000841 -0.000051 0.000882 -0.000388 -0.000019 -0.001627 13 14 15 16 17 18 1 C 0.000879 0.002124 -0.033703 -0.017405 -0.000127 0.002428 2 C 0.001505 0.001614 0.347078 -0.048219 0.001066 -0.063382 3 C -0.033517 -0.030484 -0.048219 0.347078 0.001066 0.003266 4 C 0.005134 -0.004801 -0.017405 -0.033703 -0.000127 0.001583 5 H 0.000019 -0.000003 0.002220 0.000008 0.000001 0.000333 6 H -0.000134 -0.000145 -0.036973 0.005515 -0.000360 -0.004991 7 H -0.001200 -0.002393 0.005515 -0.036973 -0.000360 -0.000168 8 H -0.000181 0.000493 0.000008 0.002220 0.000001 0.000010 9 C -0.032818 -0.030334 -0.025776 -0.024569 0.000597 0.006116 10 H -0.010003 0.004163 -0.009888 0.002526 -0.000484 0.000254 11 H 0.004163 -0.010650 0.004507 0.000200 0.000016 -0.000159 12 C 0.362095 0.368587 -0.024569 -0.025776 0.000597 0.000109 13 H 0.587341 -0.035711 0.002526 -0.009888 -0.000484 -0.000040 14 H -0.035711 0.591206 0.000200 0.004507 0.000016 0.000008 15 C 0.002526 0.000200 4.895987 0.330845 -0.057795 0.375356 16 C -0.009888 0.004507 0.330845 4.895987 -0.057795 -0.036474 17 C -0.000484 0.000016 -0.057795 -0.057795 4.642145 0.005700 18 H -0.000040 0.000008 0.375356 -0.036474 0.005700 0.614971 19 H 0.000254 -0.000159 -0.036474 0.375356 0.005700 -0.006015 20 H 0.000120 -0.000002 0.002839 0.002839 0.373256 0.000246 21 H 0.000189 0.000022 0.002003 0.002003 0.352769 -0.000609 22 O -0.000388 -0.000019 0.227081 -0.032050 0.264178 -0.042467 23 O 0.009457 0.000157 -0.032050 0.227081 0.264178 0.002698 19 20 21 22 23 1 C 0.001583 0.000015 -0.000110 0.002475 0.000847 2 C 0.003266 -0.000425 0.002684 -0.045171 -0.001099 3 C -0.063382 -0.000425 0.002684 -0.001099 -0.045171 4 C 0.002428 0.000015 -0.000110 0.000847 0.002475 5 H 0.000010 0.000000 0.000000 -0.000051 0.000003 6 H -0.000168 -0.000002 0.000073 0.000841 -0.000074 7 H -0.004991 -0.000002 0.000073 -0.000074 0.000841 8 H 0.000333 0.000000 0.000000 0.000003 -0.000051 9 C 0.000109 0.000148 -0.001136 -0.001627 0.000882 10 H -0.000040 0.000120 0.000189 0.009457 -0.000388 11 H 0.000008 -0.000002 0.000022 0.000157 -0.000019 12 C 0.006116 0.000148 -0.001136 0.000882 -0.001627 13 H 0.000254 0.000120 0.000189 -0.000388 0.009457 14 H -0.000159 -0.000002 0.000022 -0.000019 0.000157 15 C -0.036474 0.002839 0.002003 0.227081 -0.032050 16 C 0.375356 0.002839 0.002003 -0.032050 0.227081 17 C 0.005700 0.373256 0.352769 0.264178 0.264178 18 H -0.006015 0.000246 -0.000609 -0.042467 0.002698 19 H 0.614971 0.000246 -0.000609 0.002698 -0.042467 20 H 0.000246 0.617518 -0.073358 -0.033570 -0.033570 21 H -0.000609 -0.073358 0.701634 -0.053437 -0.053437 22 O 0.002698 -0.033570 -0.053437 8.257532 -0.048522 23 O -0.042467 -0.033570 -0.053437 -0.048522 8.257531 Mulliken charges: 1 1 C -0.118185 2 C -0.148819 3 C -0.148819 4 C -0.118185 5 H 0.130723 6 H 0.129785 7 H 0.129785 8 H 0.130723 9 C -0.280873 10 H 0.150683 11 H 0.141602 12 C -0.280873 13 H 0.150683 14 H 0.141602 15 C 0.126685 16 C 0.126685 17 C 0.206249 18 H 0.141226 19 H 0.141226 20 H 0.143847 21 H 0.119597 22 O -0.507674 23 O -0.507674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012538 2 C -0.019033 3 C -0.019033 4 C 0.012538 9 C 0.011412 12 C 0.011412 15 C 0.267911 16 C 0.267911 17 C 0.469693 22 O -0.507674 23 O -0.507674 APT charges: 1 1 C -0.029068 2 C 0.045548 3 C 0.045547 4 C -0.029069 5 H 0.006826 6 H -0.046257 7 H -0.046257 8 H 0.006826 9 C 0.072420 10 H -0.023057 11 H -0.039048 12 C 0.072420 13 H -0.023058 14 H -0.039048 15 C 0.439882 16 C 0.439882 17 C 0.840654 18 H -0.066514 19 H -0.066514 20 H -0.075598 21 H -0.105456 22 O -0.690531 23 O -0.690531 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022243 2 C -0.000709 3 C -0.000709 4 C -0.022243 9 C 0.010315 12 C 0.010315 15 C 0.373368 16 C 0.373368 17 C 0.659600 22 O -0.690531 23 O -0.690531 Electronic spatial extent (au): = 1323.7892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3943 Y= 0.0000 Z= 0.1094 Tot= 1.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6814 ZZ= -63.5004 XY= 0.0000 XZ= 2.2543 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4207 YY= -1.8009 ZZ= 1.3801 XY= 0.0000 XZ= 2.2543 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0480 YYY= 0.0000 ZZZ= -2.8521 XYY= -8.7945 XXY= 0.0000 XXZ= 1.6034 XZZ= 5.9695 YZZ= 0.0000 YYZ= -2.2164 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4941 YYYY= -446.1578 ZZZZ= -383.2842 XXXY= 0.0000 XXXZ= 18.3640 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7479 ZZZY= 0.0000 XXYY= -234.1448 XXZZ= -209.5823 YYZZ= -135.8091 XXYZ= 0.0000 YYXZ= 4.0978 ZZXY= 0.0000 N-N= 6.768646290960D+02 E-N=-2.518922026799D+03 KE= 4.960156978533D+02 Exact polarizability: 96.213 0.000 87.405 6.487 0.000 78.988 Approx polarizability: 131.474 0.000 142.585 10.740 0.000 114.207 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 --- -8.6820 -0.0012 -0.0011 -0.0010 1.7142 6.0776 Low frequencies --- 109.5031 160.1807 236.5963 Diagonal vibrational polarizability: 12.0768807 3.4752118 9.7607649 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 -- 109.5013 160.1780 236.5955 Red. masses -- 5.2708 2.3082 4.1918 Frc consts -- 0.0372 0.0349 0.1382 IR Inten -- 0.0528 7.8433 4.4564 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 2 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 5 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 6 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 7 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 8 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 9 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 10 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 11 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 12 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 13 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 14 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 15 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 16 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 17 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 18 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 19 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 20 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 21 1 0.00 -0.42 0.00 -0.66 0.00 0.13 0.03 0.00 0.11 22 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 23 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 4 5 6 A A A Frequencies -- 250.4386 350.0162 366.9312 Red. masses -- 1.8136 2.4569 4.5024 Frc consts -- 0.0670 0.1773 0.3572 IR Inten -- 0.0729 1.3559 0.0499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 -0.09 0.00 0.13 -0.03 0.17 0.01 2 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 3 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 4 6 0.01 0.03 -0.03 -0.09 0.00 0.13 0.03 0.17 -0.01 5 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 6 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 7 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 8 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 9 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 10 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 11 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 12 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 13 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 14 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 15 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 16 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 17 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 18 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 19 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 20 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 21 1 0.00 0.03 0.00 0.06 0.00 0.01 0.00 0.04 0.00 22 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 23 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 7 8 9 A A A Frequencies -- 397.3213 489.1879 584.4604 Red. masses -- 4.5443 4.1547 4.1209 Frc consts -- 0.4227 0.5858 0.8294 IR Inten -- 0.4115 1.9257 0.3596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.21 0.20 0.00 0.08 0.09 0.13 0.18 2 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 0.19 0.09 0.02 3 6 0.10 -0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 -0.02 4 6 0.14 -0.02 -0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 5 1 -0.26 0.01 0.41 0.13 0.04 0.16 0.13 -0.04 0.35 6 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 7 1 0.02 -0.04 0.05 0.22 0.03 0.00 -0.09 0.10 0.12 8 1 0.26 0.01 -0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 9 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 10 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 11 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 12 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 13 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 14 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 15 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 0.09 0.03 0.00 16 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 17 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 18 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 0.10 0.04 0.00 19 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 20 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 21 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 22 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 23 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 10 11 12 A A A Frequencies -- 621.1214 638.8210 717.2292 Red. masses -- 3.7253 5.9254 1.5320 Frc consts -- 0.8468 1.4247 0.4643 IR Inten -- 0.3757 4.0425 37.2643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.06 0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 2 6 -0.02 -0.03 -0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 3 6 0.02 -0.03 0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 4 6 0.16 -0.06 -0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 5 1 -0.31 0.02 0.33 0.03 -0.19 -0.13 0.30 0.02 -0.59 6 1 -0.02 -0.03 0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 7 1 0.02 -0.03 -0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 8 1 0.31 0.02 -0.33 0.03 0.19 -0.13 0.30 -0.02 -0.59 9 6 -0.01 0.11 -0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 10 1 -0.07 0.04 -0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 11 1 -0.07 0.09 -0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 12 6 0.01 0.11 0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 13 1 0.07 0.04 0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 14 1 0.07 0.09 0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 15 6 0.05 -0.05 -0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 16 6 -0.05 -0.05 0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 17 6 0.00 0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 18 1 0.20 0.07 -0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 19 1 -0.20 0.07 0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 20 1 0.00 0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 21 1 0.00 0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 22 8 0.04 -0.02 0.02 -0.02 0.00 0.03 0.01 0.01 0.01 23 8 -0.04 -0.02 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 743.7999 793.5239 797.2463 Red. masses -- 9.8869 5.1419 3.9088 Frc consts -- 3.2227 1.9076 1.4638 IR Inten -- 0.2180 5.0959 0.0235 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 2 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 3 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 4 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 5 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 -0.17 0.15 0.10 6 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 7 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 8 1 0.02 0.01 0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 9 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 10 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 11 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 12 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 13 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 14 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 15 6 -0.12 0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 16 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 17 6 0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 0.04 18 1 -0.03 0.05 0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 19 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 20 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 21 1 0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 22 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.03 23 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 16 17 18 A A A Frequencies -- 832.8445 835.1546 870.3040 Red. masses -- 1.5255 2.6296 2.1860 Frc consts -- 0.6234 1.0806 0.9755 IR Inten -- 7.4189 4.5434 7.1588 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.04 -0.06 0.03 -0.04 0.03 0.00 -0.03 2 6 -0.02 0.05 0.02 0.00 -0.11 -0.03 -0.04 0.02 0.10 3 6 -0.02 -0.05 0.02 0.00 -0.11 0.03 -0.04 -0.02 0.10 4 6 0.06 -0.01 0.04 0.06 0.03 0.04 0.03 0.00 -0.03 5 1 0.07 0.01 0.02 -0.14 0.20 -0.13 -0.07 -0.01 0.19 6 1 0.00 0.05 0.07 0.03 -0.11 -0.14 -0.19 0.02 0.38 7 1 0.00 -0.05 0.07 -0.03 -0.11 0.14 -0.19 -0.02 0.38 8 1 0.07 -0.01 0.02 0.14 0.20 0.13 -0.07 0.01 0.19 9 6 -0.10 0.05 -0.04 0.02 0.01 0.18 0.03 0.13 -0.08 10 1 0.19 0.34 -0.34 0.01 0.16 0.32 -0.11 -0.03 0.05 11 1 0.23 -0.28 0.22 -0.01 0.16 0.23 -0.10 0.31 -0.15 12 6 -0.10 -0.05 -0.04 -0.02 0.01 -0.18 0.03 -0.13 -0.08 13 1 0.19 -0.34 -0.34 -0.01 0.16 -0.32 -0.11 0.03 0.05 14 1 0.23 0.28 0.22 0.01 0.16 -0.23 -0.10 -0.31 -0.15 15 6 0.02 0.00 -0.03 0.06 0.06 -0.09 -0.02 -0.10 -0.06 16 6 0.02 0.00 -0.03 -0.06 0.06 0.09 -0.02 0.10 -0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 18 1 -0.01 -0.08 0.00 0.15 0.24 -0.17 -0.01 -0.28 0.02 19 1 -0.01 0.08 0.00 -0.15 0.24 0.17 -0.01 0.28 0.02 20 1 0.00 0.00 0.01 0.00 0.10 0.00 0.02 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.03 22 8 -0.01 0.00 0.00 0.03 -0.04 0.03 0.02 0.02 0.01 23 8 -0.01 0.00 0.00 -0.03 -0.04 -0.03 0.02 -0.02 0.01 19 20 21 A A A Frequencies -- 952.3226 962.7849 964.2894 Red. masses -- 2.2732 2.4477 1.3985 Frc consts -- 1.2147 1.3368 0.7662 IR Inten -- 15.4517 0.2355 0.0063 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.08 0.14 0.04 0.07 0.09 0.00 -0.07 2 6 -0.08 0.05 0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 3 6 0.08 0.05 -0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 4 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 5 1 0.35 -0.21 -0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 6 1 -0.24 0.05 0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.04 7 1 0.24 0.05 -0.02 -0.41 -0.12 -0.24 0.10 0.00 0.04 8 1 -0.35 -0.21 0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 9 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 10 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 11 1 0.04 0.00 0.17 -0.08 0.07 -0.04 0.05 0.02 0.15 12 6 0.05 -0.01 -0.02 0.01 0.08 0.01 0.04 0.01 -0.02 13 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 14 1 -0.04 0.00 -0.17 -0.08 -0.07 -0.04 -0.05 0.02 -0.15 15 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 0.02 0.01 -0.01 16 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.01 17 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 18 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 19 1 0.07 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 20 1 0.00 0.27 0.00 0.04 0.00 0.03 0.00 0.00 0.00 21 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 22 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 23 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.3931 999.5064 1025.1012 Red. masses -- 2.7164 4.8967 4.5516 Frc consts -- 1.5603 2.8822 2.8180 IR Inten -- 37.0942 16.3494 10.7753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 2 6 0.05 0.08 0.04 -0.03 0.01 -0.01 -0.04 0.25 0.01 3 6 -0.05 0.08 -0.04 -0.03 -0.01 -0.01 0.04 0.25 -0.01 4 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 5 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 6 1 0.20 0.08 0.12 -0.29 0.02 0.03 -0.11 0.25 0.13 7 1 -0.20 0.08 -0.12 -0.29 -0.02 0.03 0.11 0.25 -0.13 8 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 9 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 10 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 11 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 12 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 13 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 14 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 15 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 16 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 17 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 18 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 19 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 20 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 21 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 22 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 23 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 25 26 27 A A A Frequencies -- 1029.7914 1052.1059 1066.5971 Red. masses -- 2.4731 2.1497 3.1825 Frc consts -- 1.5452 1.4020 2.1331 IR Inten -- 8.1346 1.1028 11.4893 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.03 0.00 -0.04 0.03 -0.04 0.02 0.02 2 6 -0.08 -0.05 -0.07 -0.01 0.05 -0.17 0.10 0.00 -0.02 3 6 -0.08 0.05 -0.07 0.01 0.05 0.17 -0.10 0.00 0.02 4 6 0.04 -0.01 0.03 0.00 -0.04 -0.03 0.04 0.02 -0.02 5 1 -0.06 0.20 -0.06 0.10 -0.18 0.05 -0.09 0.17 -0.11 6 1 -0.05 -0.04 0.00 -0.02 0.06 -0.54 0.35 -0.01 -0.01 7 1 -0.05 0.04 0.00 0.02 0.06 0.54 -0.35 -0.01 0.01 8 1 -0.06 -0.20 -0.06 -0.10 -0.18 -0.05 0.09 0.17 0.11 9 6 0.01 0.18 0.06 0.02 0.02 0.07 -0.12 0.00 0.01 10 1 -0.03 0.15 0.10 0.02 0.11 0.14 0.07 0.08 -0.30 11 1 -0.01 0.36 0.14 -0.01 0.12 0.09 0.12 -0.06 0.33 12 6 0.01 -0.18 0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 13 1 -0.03 -0.15 0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 14 1 -0.01 -0.36 0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 15 6 0.05 0.10 -0.01 -0.06 -0.05 0.07 0.16 -0.04 0.07 16 6 0.05 -0.10 -0.01 0.06 -0.05 -0.07 -0.16 -0.04 -0.07 17 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 18 1 0.12 0.41 -0.13 -0.09 -0.17 0.12 -0.02 -0.05 0.06 19 1 0.12 -0.41 -0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 20 1 0.02 0.00 0.04 0.00 -0.01 0.00 0.00 -0.07 0.00 21 1 -0.04 0.00 -0.01 0.00 0.07 0.00 0.00 -0.11 0.00 22 8 -0.02 -0.02 -0.01 0.00 -0.01 -0.02 -0.11 -0.04 -0.07 23 8 -0.02 0.02 -0.01 0.00 -0.01 0.02 0.11 -0.04 0.07 28 29 30 A A A Frequencies -- 1092.3831 1117.4799 1137.9431 Red. masses -- 2.8552 2.7872 2.1891 Frc consts -- 2.0074 2.0507 1.6702 IR Inten -- 24.1495 12.4412 131.0632 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 -0.01 2 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 0.02 -0.01 0.01 3 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 0.02 0.01 0.01 4 6 0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 0.01 -0.01 5 1 -0.18 0.17 0.06 0.03 -0.08 0.01 0.13 -0.27 0.07 6 1 0.26 -0.04 0.24 -0.40 0.00 0.04 -0.29 -0.01 0.15 7 1 0.26 0.04 0.24 0.40 0.00 -0.04 -0.29 0.01 0.15 8 1 -0.18 -0.17 0.06 -0.03 -0.08 -0.01 0.13 0.27 0.07 9 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 -0.01 10 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 0.01 0.06 0.06 11 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 0.02 -0.14 -0.07 12 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 -0.01 13 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 0.01 -0.06 0.06 14 1 -0.02 -0.11 0.08 0.10 0.12 0.27 0.02 0.14 -0.07 15 6 0.11 0.13 -0.06 0.15 0.04 0.12 0.08 -0.04 0.02 16 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 0.08 0.04 0.02 17 6 0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.19 18 1 0.00 0.18 -0.08 0.13 0.22 0.04 0.02 0.27 -0.11 19 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 0.02 -0.27 -0.11 20 1 0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 -0.24 21 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 0.41 0.00 0.22 22 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 -0.09 -0.03 -0.09 23 8 -0.04 0.02 0.00 0.07 -0.04 0.05 -0.09 0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0355 1169.3755 1191.0568 Red. masses -- 1.2907 1.0810 2.0048 Frc consts -- 1.0145 0.8709 1.6757 IR Inten -- 25.8070 8.1737 111.3190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 2 6 0.01 0.02 -0.03 -0.01 -0.02 0.02 0.02 0.01 -0.02 3 6 0.01 -0.02 -0.03 -0.01 0.02 0.02 0.02 -0.01 -0.02 4 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 5 1 -0.22 0.43 -0.14 0.16 -0.30 0.09 -0.05 0.10 -0.04 6 1 0.24 0.02 -0.02 0.15 -0.02 -0.32 0.00 0.01 -0.09 7 1 0.24 -0.02 -0.02 0.15 0.02 -0.32 0.00 -0.01 -0.09 8 1 -0.22 -0.43 -0.14 0.16 0.30 0.09 -0.05 -0.10 -0.04 9 6 0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 10 1 -0.01 -0.11 -0.08 -0.01 0.01 -0.02 0.00 0.04 0.03 11 1 0.00 0.06 0.04 0.01 0.34 0.25 0.01 0.04 0.04 12 6 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.01 0.11 -0.08 -0.01 -0.01 -0.02 0.00 -0.04 0.03 14 1 0.00 -0.06 0.04 0.01 -0.34 0.25 0.01 -0.04 0.04 15 6 0.02 -0.04 0.03 0.02 0.01 0.00 0.05 -0.05 0.03 16 6 0.02 0.04 0.03 0.02 -0.01 0.00 0.05 0.05 0.03 17 6 -0.02 0.00 0.09 -0.01 0.00 0.03 0.21 0.00 -0.04 18 1 -0.04 -0.23 0.11 -0.06 -0.23 0.10 -0.07 -0.18 0.08 19 1 -0.04 0.23 0.11 -0.06 0.23 0.10 -0.07 0.18 0.08 20 1 -0.11 0.00 -0.26 -0.04 0.00 -0.09 0.36 0.00 0.62 21 1 0.28 0.00 0.12 0.09 0.00 0.04 -0.49 0.00 -0.13 22 8 -0.02 -0.01 -0.04 -0.01 -0.01 -0.01 -0.11 0.00 -0.02 23 8 -0.02 0.01 -0.04 -0.01 0.01 -0.01 -0.11 0.00 -0.02 34 35 36 A A A Frequencies -- 1208.3350 1219.0551 1268.7156 Red. masses -- 1.2842 1.0613 1.1827 Frc consts -- 1.1047 0.9292 1.1216 IR Inten -- 3.2765 0.0094 0.1972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 6 -0.01 0.02 0.07 0.00 0.00 0.00 0.04 0.01 -0.01 3 6 -0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 0.01 0.01 4 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 0.01 5 1 -0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 6 1 -0.20 0.03 -0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 7 1 -0.20 -0.03 -0.31 0.00 0.00 0.04 0.34 0.01 -0.06 8 1 -0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 0.01 9 6 0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.01 10 1 0.02 0.40 0.34 0.00 0.00 0.01 0.04 0.40 0.13 11 1 0.01 -0.02 -0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 12 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 -0.01 13 1 0.02 -0.40 0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 14 1 0.01 0.02 -0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 15 6 0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 16 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 17 6 -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 18 1 -0.06 -0.05 0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 19 1 -0.06 0.05 0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 20 1 -0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 21 1 0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 22 8 0.00 -0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1635 1303.3582 1326.1318 Red. masses -- 1.4868 1.6382 1.2618 Frc consts -- 1.4559 1.6397 1.3074 IR Inten -- 3.0099 0.5993 0.2763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 0.02 0.03 0.00 2 6 0.11 0.02 0.02 -0.02 0.00 0.11 -0.08 -0.01 -0.01 3 6 0.11 -0.02 0.02 0.02 0.00 -0.11 0.08 -0.01 0.01 4 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 0.11 -0.13 0.05 6 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 0.33 -0.02 0.14 7 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 -0.33 -0.02 -0.14 8 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 -0.11 -0.13 -0.05 9 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 -0.01 -0.01 0.01 10 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 0.01 0.22 0.15 11 1 0.03 0.30 0.31 0.03 0.09 0.05 0.00 -0.21 -0.11 12 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 0.01 -0.01 -0.01 13 1 0.00 0.10 -0.15 0.02 0.27 -0.17 -0.01 0.22 -0.15 14 1 0.03 -0.30 0.31 -0.03 0.09 -0.05 0.00 -0.21 0.11 15 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 -0.01 0.03 -0.02 16 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 0.01 0.03 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 0.33 -0.26 0.10 19 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 -0.33 -0.26 -0.10 20 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 22 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 23 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 40 41 42 A A A Frequencies -- 1338.1423 1348.2194 1372.8139 Red. masses -- 1.3025 1.3189 1.6613 Frc consts -- 1.3742 1.4125 1.8447 IR Inten -- 0.7038 0.0024 0.3769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 2 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.09 -0.05 0.01 3 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.09 0.05 0.01 4 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 5 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 -0.03 0.03 -0.03 6 1 0.34 0.00 -0.04 0.13 0.00 -0.35 -0.47 -0.04 0.00 7 1 -0.34 0.00 0.04 -0.13 0.00 0.35 -0.47 0.04 0.00 8 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 -0.03 -0.03 -0.03 9 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 0.05 0.02 10 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.19 -0.19 11 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.06 12 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 13 1 0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 0.19 -0.19 14 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 0.08 -0.06 15 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 16 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.20 19 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.20 20 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 21 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 22 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 23 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 43 44 45 A A A Frequencies -- 1379.6504 1394.5184 1397.2748 Red. masses -- 1.2486 1.4834 1.3183 Frc consts -- 1.4003 1.6996 1.5165 IR Inten -- 8.3059 0.2801 1.3700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.03 -0.04 0.01 -0.01 0.01 2 6 0.02 0.03 -0.02 0.07 -0.01 0.06 -0.01 0.00 -0.08 3 6 0.02 -0.03 -0.02 -0.07 -0.01 -0.06 -0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 0.07 0.03 0.04 0.01 0.01 0.01 5 1 0.00 0.02 0.00 0.10 -0.25 0.05 0.02 -0.02 0.00 6 1 -0.02 0.03 0.21 -0.12 0.00 -0.19 -0.08 -0.01 0.43 7 1 -0.02 -0.03 0.21 0.12 0.00 0.19 -0.08 0.01 0.43 8 1 0.00 -0.02 0.00 -0.10 -0.25 -0.05 0.02 0.02 0.00 9 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 -0.06 -0.01 10 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 -0.01 0.14 0.19 11 1 0.02 0.20 0.21 0.02 0.08 0.07 0.03 0.11 0.15 12 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 0.06 -0.01 13 1 0.01 -0.13 0.10 0.01 -0.10 0.10 -0.01 -0.14 0.19 14 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 0.03 -0.11 0.15 15 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 0.03 0.05 0.00 16 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 0.03 -0.05 0.00 17 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 18 1 0.57 -0.06 0.04 0.52 0.13 -0.05 -0.42 -0.14 0.08 19 1 0.57 0.06 0.04 -0.52 0.13 0.05 -0.42 0.14 0.08 20 1 0.02 0.00 0.03 0.00 0.20 0.00 -0.02 0.00 -0.03 21 1 0.00 0.00 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 22 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 0.01 0.00 0.01 23 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1410.6370 1457.6231 1523.2128 Red. masses -- 1.5009 1.2768 1.0745 Frc consts -- 1.7597 1.5984 1.4688 IR Inten -- 0.5827 9.2087 1.1268 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 4 6 -0.08 -0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.20 0.43 -0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 6 1 0.05 0.05 0.01 0.05 0.00 0.00 0.00 0.01 0.01 7 1 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 8 1 0.20 0.43 0.11 0.01 0.02 0.00 0.01 0.01 0.00 9 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 10 1 0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 11 1 0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 12 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 13 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 14 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 15 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 16 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 18 1 0.34 0.20 -0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 19 1 -0.34 0.20 0.07 0.18 0.08 0.03 -0.01 0.00 0.00 20 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 22 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9756 1590.0835 1688.5056 Red. masses -- 1.0979 1.0941 5.7184 Frc consts -- 1.5361 1.6298 9.6057 IR Inten -- 6.4717 4.8773 1.0682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 6 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 0.13 7 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 0.13 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 9 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 10 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 11 1 -0.32 0.24 -0.27 0.05 -0.04 0.05 -0.04 0.00 -0.05 12 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 13 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 14 1 -0.32 -0.24 -0.27 0.05 0.04 0.05 -0.04 0.00 -0.05 15 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 16 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 17 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 18 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 19 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 20 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 21 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2984.6062 3066.1566 3070.3003 Red. masses -- 1.0698 1.0607 1.0960 Frc consts -- 5.6144 5.8752 6.0874 IR Inten -- 101.5581 16.4390 89.0025 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 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.40 -0.16 0.19 -0.01 0.00 -0.01 11 1 0.00 0.00 0.00 -0.40 -0.17 0.26 0.03 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 -0.40 -0.16 -0.19 -0.01 0.00 -0.01 14 1 0.00 0.00 0.00 0.40 -0.17 -0.26 0.03 -0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 17 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 18 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 0.05 0.11 19 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 -0.05 0.11 20 1 0.19 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 21 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.8276 3075.8521 3087.3714 Red. masses -- 1.0873 1.0625 1.0869 Frc consts -- 6.0529 5.9225 6.1042 IR Inten -- 1.7365 34.2518 74.4184 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 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 3 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 1 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 -0.30 -0.01 7 1 0.00 -0.13 0.00 0.00 0.21 0.00 0.00 0.30 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.01 -0.01 10 1 0.05 -0.02 0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 11 1 -0.05 -0.02 0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 12 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 -0.01 -0.01 13 1 -0.05 -0.02 -0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 14 1 0.05 -0.02 -0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 15 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 16 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.01 0.26 0.64 0.00 0.01 0.04 0.01 0.23 0.57 19 1 -0.01 0.26 -0.64 0.00 -0.01 0.04 0.01 -0.23 0.57 20 1 0.00 0.00 0.00 -0.06 0.00 0.02 -0.15 0.00 0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.7593 3099.3090 3100.3521 Red. masses -- 1.0860 1.1066 1.0878 Frc consts -- 6.1321 6.2630 6.1603 IR Inten -- 81.3904 0.1341 6.1500 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 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.02 6 1 0.02 0.68 0.01 0.00 0.02 0.00 0.02 0.60 0.01 7 1 -0.02 0.68 -0.01 0.00 0.02 0.00 0.02 -0.60 0.01 8 1 0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 0.03 -0.02 9 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 -0.01 0.01 10 1 -0.07 0.03 -0.04 0.43 -0.18 0.22 -0.11 0.04 -0.05 11 1 0.05 0.02 -0.03 0.37 0.17 -0.25 0.09 0.04 -0.06 12 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.01 0.01 13 1 0.07 0.03 0.04 -0.43 -0.18 -0.22 -0.11 -0.04 -0.05 14 1 -0.05 0.02 0.03 -0.37 0.17 0.25 0.09 -0.04 -0.06 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 0.12 0.30 19 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.30 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3118.7169 3182.7100 3204.9963 Red. masses -- 1.1058 1.0857 1.1017 Frc consts -- 6.3369 6.4794 6.6674 IR Inten -- 41.3352 8.3991 31.6248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 5 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 6 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 8 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 19 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.321781528.096851667.53990 X 0.99994 0.00000 0.01114 Y 0.00000 1.00000 0.00000 Z -0.01114 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.05668 0.05194 Rotational constants (GHZ): 2.01125 1.18104 1.08228 Zero-point vibrational energy 525843.8 (Joules/Mol) 125.67968 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.55 230.46 340.41 360.32 503.59 (Kelvin) 527.93 571.66 703.83 840.91 893.65 919.12 1031.93 1070.16 1141.70 1147.06 1198.28 1201.60 1252.17 1370.18 1385.23 1387.40 1420.64 1438.06 1474.89 1481.64 1513.74 1534.59 1571.69 1607.80 1637.24 1661.84 1682.47 1713.66 1738.52 1753.95 1825.40 1854.82 1875.24 1908.01 1925.29 1939.78 1975.17 1985.01 2006.40 2010.36 2029.59 2097.19 2191.56 2217.12 2287.77 2429.38 4294.18 4411.51 4417.47 4422.55 4425.46 4442.03 4454.10 4459.21 4460.71 4487.13 4579.20 4611.27 Zero-point correction= 0.200283 (Hartree/Particle) Thermal correction to Energy= 0.208327 Thermal correction to Enthalpy= 0.209271 Thermal correction to Gibbs Free Energy= 0.167566 Sum of electronic and zero-point Energies= -500.384597 Sum of electronic and thermal Energies= -500.376554 Sum of electronic and thermal Enthalpies= -500.375609 Sum of electronic and thermal Free Energies= -500.417315 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.727 33.757 87.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.950 27.796 17.593 Vibration 1 0.606 1.942 3.278 Vibration 2 0.622 1.891 2.548 Vibration 3 0.655 1.785 1.828 Vibration 4 0.663 1.762 1.727 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.841908D-77 -77.074735 -177.471137 Total V=0 0.111944D+16 15.049000 34.651602 Vib (Bot) 0.210985D-90 -90.675749 -208.788628 Vib (Bot) 1 0.187060D+01 0.271982 0.626261 Vib (Bot) 2 0.126206D+01 0.101081 0.232746 Vib (Bot) 3 0.830038D+00 -0.080902 -0.186284 Vib (Bot) 4 0.779158D+00 -0.108375 -0.249542 Vib (Bot) 5 0.527112D+00 -0.278097 -0.640343 Vib (Bot) 6 0.497203D+00 -0.303466 -0.698756 Vib (Bot) 7 0.449473D+00 -0.347297 -0.799680 Vib (Bot) 8 0.339181D+00 -0.469568 -1.081220 Vib (Bot) 9 0.259557D+00 -0.585767 -1.348778 Vib (V=0) 0.280535D+02 1.447986 3.334112 Vib (V=0) 1 0.243627D+01 0.386726 0.890470 Vib (V=0) 2 0.185750D+01 0.268928 0.619230 Vib (V=0) 3 0.146900D+01 0.167022 0.384583 Vib (V=0) 4 0.142579D+01 0.154055 0.354726 Vib (V=0) 5 0.122653D+01 0.088678 0.204190 Vib (V=0) 6 0.120513D+01 0.081035 0.186589 Vib (V=0) 7 0.117233D+01 0.069049 0.158992 Vib (V=0) 8 0.110419D+01 0.043043 0.099111 Vib (V=0) 9 0.106336D+01 0.026679 0.061430 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541295D+06 5.733434 13.201720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025862 0.000002200 -0.000004497 2 6 0.000009250 -0.000006602 0.000009444 3 6 0.000009227 0.000006603 0.000009393 4 6 -0.000025830 -0.000002196 -0.000004487 5 1 0.000025021 0.000013053 0.000010910 6 1 -0.000003989 0.000020182 -0.000001158 7 1 -0.000003986 -0.000020170 -0.000001153 8 1 0.000025017 -0.000013048 0.000010911 9 6 -0.000012740 -0.000016751 0.000009621 10 1 -0.000035263 0.000005225 -0.000013107 11 1 0.000021986 0.000006500 -0.000009135 12 6 -0.000012731 0.000016741 0.000009690 13 1 -0.000035261 -0.000005228 -0.000013124 14 1 0.000021978 -0.000006499 -0.000009137 15 6 -0.000002861 -0.000002335 0.000010830 16 6 -0.000002899 0.000002300 0.000010769 17 6 -0.000029602 -0.000000003 -0.000036734 18 1 0.000007689 0.000002936 0.000011256 19 1 0.000007700 -0.000002946 0.000011247 20 1 0.000005932 -0.000000011 0.000012939 21 1 0.000005564 0.000000007 0.000004123 22 8 0.000025821 -0.000033570 -0.000014341 23 8 0.000025839 0.000033613 -0.000014259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036734 RMS 0.000015604 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036290 RMS 0.000010200 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 --- 0.00337 0.00351 0.00384 0.01035 0.01352 Eigenvalues --- 0.01987 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03851 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04586 0.04916 0.05683 0.06116 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08249 0.08577 Eigenvalues --- 0.08622 0.08874 0.09557 0.09872 0.10196 Eigenvalues --- 0.10739 0.11119 0.11247 0.11536 0.12613 Eigenvalues --- 0.17424 0.18015 0.19612 0.19853 0.22185 Eigenvalues --- 0.23008 0.23858 0.24778 0.25537 0.26831 Eigenvalues --- 0.27090 0.29646 0.30016 0.31806 0.32110 Eigenvalues --- 0.33351 0.33488 0.33685 0.33887 0.33933 Eigenvalues --- 0.34035 0.34174 0.34434 0.35101 0.35935 Eigenvalues --- 0.36030 0.39409 0.53337 Angle between quadratic step and forces= 70.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018098 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86197 -0.00001 0.00000 0.00003 0.00003 2.86200 R2 2.53142 -0.00003 0.00000 -0.00003 -0.00003 2.53139 R3 2.05401 -0.00003 0.00000 -0.00008 -0.00008 2.05393 R4 2.06752 -0.00002 0.00000 -0.00006 -0.00006 2.06746 R5 2.93694 -0.00001 0.00000 -0.00007 -0.00007 2.93687 R6 2.93144 0.00002 0.00000 0.00001 0.00001 2.93146 R7 2.86197 -0.00001 0.00000 0.00003 0.00003 2.86200 R8 2.06752 -0.00002 0.00000 -0.00006 -0.00006 2.06746 R9 2.93694 -0.00001 0.00000 -0.00007 -0.00007 2.93687 R10 2.93144 0.00002 0.00000 0.00001 0.00001 2.93146 R11 2.05401 -0.00003 0.00000 -0.00008 -0.00008 2.05393 R12 2.06901 -0.00004 0.00000 -0.00009 -0.00009 2.06892 R13 2.06845 -0.00002 0.00000 -0.00007 -0.00007 2.06838 R14 2.93753 0.00000 0.00000 -0.00001 -0.00001 2.93752 R15 2.06901 -0.00004 0.00000 -0.00009 -0.00009 2.06892 R16 2.06845 -0.00002 0.00000 -0.00007 -0.00007 2.06838 R17 2.93818 0.00002 0.00000 0.00004 0.00004 2.93822 R18 2.06799 -0.00001 0.00000 -0.00004 -0.00004 2.06795 R19 2.69849 0.00001 0.00000 0.00005 0.00005 2.69854 R20 2.06799 -0.00001 0.00000 -0.00004 -0.00004 2.06795 R21 2.69849 0.00001 0.00000 0.00005 0.00005 2.69854 R22 2.07263 0.00000 0.00000 -0.00001 -0.00001 2.07263 R23 2.08344 0.00000 0.00000 0.00002 0.00002 2.08345 R24 2.66935 0.00000 0.00000 0.00002 0.00002 2.66936 R25 2.66935 0.00000 0.00000 0.00002 0.00002 2.66936 A1 1.99684 0.00000 0.00000 -0.00001 -0.00001 1.99683 A2 2.12406 -0.00001 0.00000 -0.00005 -0.00005 2.12401 A3 2.16219 0.00000 0.00000 0.00006 0.00006 2.16225 A4 1.96777 0.00000 0.00000 -0.00007 -0.00007 1.96770 A5 1.88616 -0.00001 0.00000 -0.00010 -0.00010 1.88607 A6 1.85615 0.00000 0.00000 -0.00004 -0.00004 1.85611 A7 1.93272 0.00000 0.00000 0.00001 0.00001 1.93273 A8 1.91860 -0.00001 0.00000 0.00002 0.00002 1.91862 A9 1.89976 0.00002 0.00000 0.00019 0.00019 1.89995 A10 1.96777 0.00000 0.00000 -0.00007 -0.00007 1.96770 A11 1.88616 -0.00001 0.00000 -0.00010 -0.00010 1.88607 A12 1.85615 0.00000 0.00000 -0.00004 -0.00004 1.85611 A13 1.93272 0.00000 0.00000 0.00001 0.00001 1.93273 A14 1.91860 -0.00001 0.00000 0.00002 0.00002 1.91862 A15 1.89976 0.00002 0.00000 0.00018 0.00018 1.89995 A16 1.99684 0.00000 0.00000 -0.00001 -0.00001 1.99683 A17 2.16219 0.00000 0.00000 0.00006 0.00006 2.16225 A18 2.12406 -0.00001 0.00000 -0.00005 -0.00005 2.12401 A19 1.90249 0.00000 0.00000 0.00001 0.00001 1.90250 A20 1.90206 0.00000 0.00000 0.00002 0.00002 1.90208 A21 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A22 1.86654 0.00000 0.00000 -0.00008 -0.00008 1.86646 A23 1.94452 0.00000 0.00000 0.00004 0.00004 1.94456 A24 1.93628 0.00000 0.00000 0.00001 0.00001 1.93630 A25 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.90249 0.00000 0.00000 0.00001 0.00001 1.90250 A27 1.90206 0.00000 0.00000 0.00002 0.00002 1.90208 A28 1.94452 0.00000 0.00000 0.00004 0.00004 1.94456 A29 1.93628 0.00000 0.00000 0.00001 0.00001 1.93630 A30 1.86654 0.00000 0.00000 -0.00008 -0.00008 1.86646 A31 1.91144 -0.00001 0.00000 -0.00002 -0.00002 1.91142 A32 1.91036 0.00000 0.00000 -0.00006 -0.00006 1.91030 A33 1.98801 0.00002 0.00000 0.00025 0.00025 1.98825 A34 1.95305 0.00000 0.00000 -0.00002 -0.00002 1.95302 A35 1.83112 0.00000 0.00000 0.00001 0.00001 1.83113 A36 1.86947 -0.00001 0.00000 -0.00014 -0.00014 1.86932 A37 1.91144 -0.00001 0.00000 -0.00002 -0.00002 1.91142 A38 1.91036 0.00000 0.00000 -0.00006 -0.00006 1.91030 A39 1.98801 0.00002 0.00000 0.00025 0.00025 1.98825 A40 1.95305 0.00000 0.00000 -0.00002 -0.00002 1.95302 A41 1.83112 0.00000 0.00000 0.00001 0.00001 1.83113 A42 1.86947 -0.00001 0.00000 -0.00014 -0.00014 1.86932 A43 1.90969 -0.00001 0.00000 -0.00011 -0.00011 1.90958 A44 1.90340 0.00000 0.00000 0.00001 0.00001 1.90341 A45 1.90340 0.00000 0.00000 0.00001 0.00001 1.90341 A46 1.92836 -0.00001 0.00000 0.00002 0.00002 1.92838 A47 1.92836 -0.00001 0.00000 0.00002 0.00002 1.92838 A48 1.89023 0.00002 0.00000 0.00005 0.00005 1.89027 A49 1.90420 -0.00002 0.00000 -0.00019 -0.00019 1.90401 A50 1.90420 -0.00002 0.00000 -0.00019 -0.00019 1.90401 D1 -3.13303 0.00000 0.00000 -0.00001 -0.00001 -3.13305 D2 1.00818 0.00001 0.00000 0.00008 0.00008 1.00827 D3 -1.02922 -0.00001 0.00000 -0.00006 -0.00006 -1.02928 D4 0.02351 0.00000 0.00000 -0.00004 -0.00004 0.02348 D5 -2.11846 0.00001 0.00000 0.00006 0.00006 -2.11840 D6 2.12733 -0.00001 0.00000 -0.00008 -0.00008 2.12724 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12627 0.00000 0.00000 -0.00002 -0.00002 -3.12629 D9 3.12627 0.00000 0.00000 0.00002 0.00002 3.12629 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.08741 -0.00001 0.00000 -0.00014 -0.00014 -3.08754 D12 1.16444 0.00000 0.00000 -0.00006 -0.00006 1.16438 D13 -0.95628 -0.00001 0.00000 -0.00008 -0.00008 -0.95636 D14 1.03256 0.00000 0.00000 0.00001 0.00001 1.03256 D15 -0.99878 0.00001 0.00000 0.00008 0.00008 -0.99870 D16 -3.11950 0.00000 0.00000 0.00006 0.00006 -3.11944 D17 -1.07848 0.00000 0.00000 -0.00014 -0.00014 -1.07861 D18 -3.10982 0.00000 0.00000 -0.00006 -0.00006 -3.10988 D19 1.05265 0.00000 0.00000 -0.00008 -0.00008 1.05257 D20 0.97529 0.00000 0.00000 0.00005 0.00005 0.97534 D21 -1.17181 0.00000 0.00000 0.00014 0.00014 -1.17167 D22 3.01938 0.00001 0.00000 0.00020 0.00020 3.01958 D23 3.11052 0.00000 0.00000 -0.00004 -0.00004 3.11048 D24 0.96342 0.00000 0.00000 0.00004 0.00004 0.96346 D25 -1.12857 0.00001 0.00000 0.00010 0.00010 -1.12847 D26 -1.05299 0.00000 0.00000 0.00010 0.00010 -1.05290 D27 3.08309 0.00001 0.00000 0.00018 0.00018 3.08327 D28 0.99110 0.00002 0.00000 0.00025 0.00025 0.99134 D29 3.13303 0.00000 0.00000 0.00001 0.00001 3.13305 D30 -0.02351 0.00000 0.00000 0.00004 0.00004 -0.02348 D31 -1.00818 -0.00001 0.00000 -0.00008 -0.00008 -1.00827 D32 2.11846 -0.00001 0.00000 -0.00006 -0.00006 2.11840 D33 1.02922 0.00001 0.00000 0.00006 0.00006 1.02928 D34 -2.12733 0.00001 0.00000 0.00008 0.00008 -2.12724 D35 0.95628 0.00001 0.00000 0.00008 0.00008 0.95636 D36 3.08741 0.00001 0.00000 0.00014 0.00014 3.08754 D37 -1.16444 0.00000 0.00000 0.00006 0.00006 -1.16438 D38 3.11950 0.00000 0.00000 -0.00006 -0.00006 3.11944 D39 -1.03256 0.00000 0.00000 -0.00001 -0.00001 -1.03256 D40 0.99878 -0.00001 0.00000 -0.00008 -0.00008 0.99870 D41 -1.05265 0.00000 0.00000 0.00008 0.00008 -1.05257 D42 1.07848 0.00000 0.00000 0.00014 0.00014 1.07861 D43 3.10982 0.00000 0.00000 0.00006 0.00006 3.10988 D44 -0.97529 0.00000 0.00000 -0.00005 -0.00005 -0.97534 D45 1.17181 0.00000 0.00000 -0.00013 -0.00013 1.17167 D46 -3.01938 -0.00001 0.00000 -0.00020 -0.00020 -3.01958 D47 -3.11053 0.00000 0.00000 0.00005 0.00005 -3.11048 D48 -0.96342 0.00000 0.00000 -0.00004 -0.00004 -0.96346 D49 1.12857 -0.00001 0.00000 -0.00010 -0.00010 1.12847 D50 1.05299 0.00000 0.00000 -0.00010 -0.00010 1.05290 D51 -3.08309 -0.00001 0.00000 -0.00018 -0.00018 -3.08327 D52 -0.99110 -0.00002 0.00000 -0.00024 -0.00024 -0.99134 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10576 0.00000 0.00000 -0.00004 -0.00004 -2.10580 D55 2.09996 0.00000 0.00000 0.00002 0.00002 2.09998 D56 2.10576 0.00000 0.00000 0.00004 0.00004 2.10580 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07747 0.00000 0.00000 0.00007 0.00007 -2.07740 D59 -2.09996 0.00000 0.00000 -0.00002 -0.00002 -2.09998 D60 2.07747 0.00000 0.00000 -0.00006 -0.00006 2.07740 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12160 0.00001 0.00000 0.00011 0.00011 -2.12149 D64 2.14043 0.00002 0.00000 0.00029 0.00029 2.14072 D65 2.12160 -0.00001 0.00000 -0.00011 -0.00011 2.12149 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02115 0.00001 0.00000 0.00018 0.00018 -2.02097 D68 -2.14043 -0.00002 0.00000 -0.00029 -0.00029 -2.14072 D69 2.02115 -0.00001 0.00000 -0.00018 -0.00018 2.02097 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.88954 -0.00001 0.00000 0.00035 0.00035 -1.88918 D72 0.20053 0.00000 0.00000 0.00047 0.00047 0.20100 D73 2.27873 0.00000 0.00000 0.00038 0.00038 2.27911 D74 1.88953 0.00001 0.00000 -0.00035 -0.00035 1.88918 D75 -0.20054 0.00000 0.00000 -0.00047 -0.00047 -0.20100 D76 -2.27874 0.00000 0.00000 -0.00037 -0.00037 -2.27911 D77 -2.40417 -0.00001 0.00000 -0.00086 -0.00086 -2.40503 D78 1.77938 0.00001 0.00000 -0.00075 -0.00075 1.77863 D79 -0.33489 0.00000 0.00000 -0.00081 -0.00081 -0.33570 D80 2.40417 0.00001 0.00000 0.00086 0.00086 2.40503 D81 -1.77938 -0.00001 0.00000 0.00075 0.00075 -1.77863 D82 0.33489 0.00000 0.00000 0.00081 0.00081 0.33570 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000879 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-5.205509D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3396 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5542 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5513 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0941 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5542 -DE/DX = 0.0 ! ! R10 R(3,16) 1.5513 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0869 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0946 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5545 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0949 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0946 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5548 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0943 -DE/DX = 0.0 ! ! R19 R(15,22) 1.428 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0943 -DE/DX = 0.0 ! ! R21 R(16,23) 1.428 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0968 -DE/DX = 0.0 ! ! R23 R(17,21) 1.1025 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4126 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4126 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4103 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6994 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8843 -DE/DX = 0.0 ! ! A4 A(1,2,6) 112.7448 -DE/DX = 0.0 ! ! A5 A(1,2,9) 108.0693 -DE/DX = 0.0 ! ! A6 A(1,2,15) 106.3495 -DE/DX = 0.0 ! ! A7 A(6,2,9) 110.7366 -DE/DX = 0.0 ! ! A8 A(6,2,15) 109.9278 -DE/DX = 0.0 ! ! A9 A(9,2,15) 108.8484 -DE/DX = 0.0 ! ! A10 A(4,3,7) 112.7448 -DE/DX = 0.0 ! ! A11 A(4,3,12) 108.0693 -DE/DX = 0.0 ! ! A12 A(4,3,16) 106.3495 -DE/DX = 0.0 ! ! A13 A(7,3,12) 110.7366 -DE/DX = 0.0 ! ! A14 A(7,3,16) 109.9278 -DE/DX = 0.0 ! ! A15 A(12,3,16) 108.8484 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4103 -DE/DX = 0.0 ! ! A17 A(1,4,8) 123.8843 -DE/DX = 0.0 ! ! A18 A(3,4,8) 121.6994 -DE/DX = 0.0 ! ! A19 A(2,9,10) 109.0047 -DE/DX = 0.0 ! ! A20 A(2,9,11) 108.9801 -DE/DX = 0.0 ! ! A21 A(2,9,12) 109.4863 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9449 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.4129 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9409 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.4863 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.0047 -DE/DX = 0.0 ! ! A27 A(3,12,14) 108.9801 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.4129 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9409 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9448 -DE/DX = 0.0 ! ! A31 A(2,15,16) 109.5175 -DE/DX = 0.0 ! ! A32 A(2,15,18) 109.4556 -DE/DX = 0.0 ! ! A33 A(2,15,22) 113.9044 -DE/DX = 0.0 ! ! A34 A(16,15,18) 111.9015 -DE/DX = 0.0 ! ! A35 A(16,15,22) 104.9157 -DE/DX = 0.0 ! ! A36 A(18,15,22) 107.1126 -DE/DX = 0.0 ! ! A37 A(3,16,15) 109.5175 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.4555 -DE/DX = 0.0 ! ! A39 A(3,16,23) 113.9044 -DE/DX = 0.0 ! ! A40 A(15,16,19) 111.9015 -DE/DX = 0.0 ! ! A41 A(15,16,23) 104.9157 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.1125 -DE/DX = 0.0 ! ! A43 A(20,17,21) 109.4172 -DE/DX = 0.0 ! ! A44 A(20,17,22) 109.0569 -DE/DX = 0.0 ! ! A45 A(20,17,23) 109.0569 -DE/DX = 0.0 ! ! A46 A(21,17,22) 110.4868 -DE/DX = 0.0 ! ! A47 A(21,17,23) 110.4868 -DE/DX = 0.0 ! ! A48 A(22,17,23) 108.3019 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.1024 -DE/DX = 0.0 ! ! A50 A(16,23,17) 109.1024 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.5094 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 57.7647 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -58.9698 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 1.3472 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -121.3787 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 121.8868 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -179.1221 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1221 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -176.8954 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 66.7174 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -54.7907 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 59.1611 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -57.2261 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -178.7342 -DE/DX = 0.0 ! ! D17 D(15,2,9,10) -61.7921 -DE/DX = 0.0 ! ! D18 D(15,2,9,11) -178.1793 -DE/DX = 0.0 ! ! D19 D(15,2,9,12) 60.3125 -DE/DX = 0.0 ! ! D20 D(1,2,15,16) 55.8802 -DE/DX = 0.0 ! ! D21 D(1,2,15,18) -67.1397 -DE/DX = 0.0 ! ! D22 D(1,2,15,22) 172.9979 -DE/DX = 0.0 ! ! D23 D(6,2,15,16) 178.2199 -DE/DX = 0.0 ! ! D24 D(6,2,15,18) 55.2 -DE/DX = 0.0 ! ! D25 D(6,2,15,22) -64.6623 -DE/DX = 0.0 ! ! D26 D(9,2,15,16) -60.332 -DE/DX = 0.0 ! ! D27 D(9,2,15,18) 176.6481 -DE/DX = 0.0 ! ! D28 D(9,2,15,22) 56.7857 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 179.5094 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -1.3472 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -57.7647 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 121.3787 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 58.9698 -DE/DX = 0.0 ! ! D34 D(16,3,4,8) -121.8868 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 54.7907 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 176.8954 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -66.7174 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) 178.7342 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -59.1611 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 57.2261 -DE/DX = 0.0 ! ! D41 D(16,3,12,9) -60.3125 -DE/DX = 0.0 ! ! D42 D(16,3,12,13) 61.7921 -DE/DX = 0.0 ! ! D43 D(16,3,12,14) 178.1793 -DE/DX = 0.0 ! ! D44 D(4,3,16,15) -55.8803 -DE/DX = 0.0 ! ! D45 D(4,3,16,19) 67.1396 -DE/DX = 0.0 ! ! D46 D(4,3,16,23) -172.998 -DE/DX = 0.0 ! ! D47 D(7,3,16,15) -178.22 -DE/DX = 0.0 ! ! D48 D(7,3,16,19) -55.2001 -DE/DX = 0.0 ! ! D49 D(7,3,16,23) 64.6623 -DE/DX = 0.0 ! ! D50 D(12,3,16,15) 60.3319 -DE/DX = 0.0 ! ! D51 D(12,3,16,19) -176.6482 -DE/DX = 0.0 ! ! D52 D(12,3,16,23) -56.7858 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -120.651 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 120.3188 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 120.651 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -119.0302 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -120.3188 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 119.0302 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(2,15,16,3) 0.0 -DE/DX = 0.0 ! ! D63 D(2,15,16,19) -121.5588 -DE/DX = 0.0 ! ! D64 D(2,15,16,23) 122.6378 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 121.5589 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0001 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -115.8034 -DE/DX = 0.0 ! ! D68 D(22,15,16,3) -122.6376 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 115.8036 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0001 -DE/DX = 0.0 ! ! D71 D(2,15,22,17) -108.2624 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 11.4897 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 130.5618 -DE/DX = 0.0 ! ! D74 D(3,16,23,17) 108.2623 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -11.4898 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -130.5619 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -137.7489 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 101.9509 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -19.1875 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 137.749 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -101.9508 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) 19.1876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d)|C9H12O2|SJ1815|06- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.073977457,0.603567613,-0.000 0975686|C,-0.8524755145,-0.0223255911,0.640114061|C,-0.8524737717,2.56 90247798,0.6401223124|C,-2.0739766364,1.9431372334,-0.0000932523|H,-2. 8795174679,-0.0024168421,-0.4066894793|H,-0.8766170004,-1.1159147489,0 .6177040993|H,-0.8766138357,3.6626140926,0.6177191495|H,-2.8795158436, 2.549125306,-0.4066813344|C,-0.7553795457,0.4961086522,2.1020375384|H, 0.1540222342,0.0963827192,2.5624282679|H,-1.6017015685,0.104900796,2.6 754395621|C,-0.7553784894,2.0505812061,2.1020423873|H,0.1540237215,2.4 503030352,2.5624358914|H,-1.6016999694,2.4417865755,2.6754469084|C,0.3 727088505,0.4959422243,-0.1578248158|C,0.3727095973,2.0507603955,-0.15 78203675|C,2.2351404828,1.2733473993,0.9742741869|H,0.3458349467,0.087 7461689,-1.1728218903|H,0.3458348548,2.4589622978,-1.1728150532|H,3.30 34640349,1.2733472726,0.7260183647|H,2.1134879662,1.2733450758,2.07004 97586|O,1.6304503159,0.1283826308,0.4097187928|O,1.6304521254,2.418315 388,0.4097234807||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5848803|R MSD=1.598e-009|RMSF=1.560e-005|ZeroPoint=0.2002833|Thermal=0.2083267|D ipole=-0.5485234,0.0000004,0.0435313|DipoleDeriv=0.0522104,0.0088949,0 .1355114,-0.0258544,0.0020614,-0.0223737,0.1696703,-0.0282597,-0.14147 71,-0.0935824,-0.010273,-0.0305,-0.0370486,0.2105208,-0.0034113,-0.029 7426,0.0070951,0.0197041,-0.0935826,0.0102736,-0.0304999,0.0370492,0.2 105206,0.0034124,-0.0297423,-0.0070939,0.0197042,0.0522103,-0.0088959, 0.1355113,0.0258534,0.002061,0.0223744,0.1696706,0.0282603,-0.1414769, -0.0593994,-0.0583273,-0.0941709,-0.0633602,-0.0012275,-0.031174,-0.09 2259,-0.0267686,0.0811047,0.0198873,-0.0057052,-0.0003281,-0.008552,-0 .1712825,-0.0085379,0.0096468,-0.0153298,0.0126252,0.0198874,0.005705, -0.0003281,0.0085516,-0.1712826,0.0085367,0.0096469,0.0153287,0.012625 3,-0.0593992,0.058328,-0.0941705,0.0633608,-0.0012281,0.0311736,-0.092 2586,0.0267682,0.081105,0.1120348,0.043772,-0.0192463,0.0292464,0.0231 694,0.0106953,0.00757,-0.0341385,0.0820568,-0.0635293,0.0753723,-0.103 3938,0.0332735,0.0008467,0.0041249,-0.0891635,0.0427615,-0.0064898,-0. 0663943,-0.0799011,0.1118368,-0.0338901,-0.0152427,0.033752,0.0783954, 0.0315492,-0.0355056,0.1120348,-0.0437719,-0.0192465,-0.0292464,0.0231 693,-0.0106957,0.00757,0.0341382,0.0820569,-0.0635297,-0.0753717,-0.10 33943,-0.033273,0.0008471,-0.0041247,-0.0891638,-0.0427614,-0.0064903, -0.0663942,0.0799004,0.1118373,0.0338896,-0.0152424,-0.033752,0.078395 6,-0.0315492,-0.0355061,0.8119156,0.0160146,0.1055473,-0.0845202,0.131 1884,-0.0293125,0.093015,0.0754026,0.3765422,0.8119166,-0.0160159,0.10 55469,0.084519,0.1311889,0.029311,0.0930146,-0.0754038,0.3765414,0.939 6285,-0.0000003,0.1620752,-0.0000005,0.8340905,0.0000002,0.3130683,0.0 000001,0.7482444,-0.0378016,-0.0165461,-0.0028437,-0.0004716,-0.003862 4,-0.0505113,0.0014041,-0.0776967,-0.1578793,-0.0378016,0.0165463,-0.0 028438,0.0004718,-0.0038631,0.0505121,0.0014041,0.0776975,-0.1578784,- 0.2584061,0.0000001,0.0126836,0.,0.0272956,0.,0.0554701,0.,0.0043152,- 0.0214675,-0.0000001,0.0523425,0.0000002,-0.0374866,0.0000005,-0.05665 18,0.0000005,-0.2574143,-1.0052189,-0.0657078,-0.2159637,-0.0632933,-0 .5881204,-0.0846425,-0.3044804,-0.0829667,-0.4782543,-1.005219,0.06570 91,-0.2159629,0.0632949,-0.5881215,0.0846424,-0.3044798,0.0829664,-0.4 782532|Polar=96.2245017,-0.0000221,87.4049763,6.4722782,0.0000245,78.9 769528|PG=C01 [X(C9H12O2)]|NImag=0||0.50397453,0.08548688,0.82487947,0 .18064151,0.04395478,0.23801656,-0.15225809,0.02774269,-0.04177801,0.4 2166983,0.03639750,-0.11244582,0.01942729,-0.01391110,0.65552319,-0.04 428475,0.01628337,-0.08617038,0.01683190,-0.01059759,0.41441761,0.0025 0651,-0.02141989,-0.00119545,-0.00904908,0.00082732,-0.00113843,0.4216 6968,-0.02957674,-0.02063144,-0.01552752,-0.00082731,-0.00405270,0.000 36503,0.01391127,0.65552305,0.00057597,-0.01201032,0.00301815,-0.00113 843,-0.00036499,-0.01017900,0.01683196,0.01059902,0.41441794,-0.101449 51,0.00195486,-0.02293990,0.00250657,0.02957670,0.00057618,-0.15225811 ,-0.03639713,-0.04428497,0.50397427,-0.00195525,-0.53217969,-0.0006989 5,0.02141987,-0.02063169,0.01201017,-0.02774232,-0.11244550,-0.0162834 5,-0.08548768,0.82488024,-0.02293992,0.00069597,-0.06581891,-0.0011953 0,0.01552738,0.00301833,-0.04177817,-0.01942738,-0.08617060,0.18064088 ,-0.04395129,0.23801600,-0.20861012,-0.11815006,-0.08869608,-0.0097947 7,-0.01318926,-0.00596022,0.00360318,0.00011183,-0.00378269,0.00447110 ,0.00207774,-0.00040294,0.21392162,-0.11456066,-0.14392853,-0.05749840 ,0.01095328,0.01003315,0.00480800,0.00206005,-0.00538025,0.00147467,-0 .02643045,-0.01118841,-0.01350971,0.12651737,0.14987140,-0.08849979,-0 .05967366,-0.07809980,-0.00730587,-0.00681034,0.00084901,-0.00453462,0 .00011922,0.00917340,-0.00012458,0.00121649,0.00519298,0.09693482,0.06 379797,0.07103276,0.00207789,0.02979869,0.00167624,-0.04992809,-0.0071 9990,-0.00085412,-0.00057061,-0.00001769,-0.00003675,-0.00514229,0.001 24383,-0.00313299,0.00124634,-0.00085426,0.00059060,0.05355699,-0.0018 8641,-0.00957301,-0.00091455,-0.00542218,-0.31463008,-0.00463204,-0.00 002194,0.00098802,0.00000399,0.00225021,-0.00011848,0.00121976,0.00026 569,0.00088475,0.00013397,0.00641832,0.33834828,0.00185678,0.01492162, -0.00080733,-0.00044404,-0.00687261,-0.04903842,0.00004228,0.00011982, -0.00073960,-0.00310944,0.00073417,-0.00053402,0.00059456,-0.00037416, 0.00033316,0.00020172,0.00545840,0.05491732,-0.00514230,-0.00124380,-0 .00313300,-0.00057061,0.00001769,-0.00003675,-0.04992806,0.00719957,-0 .00085407,0.00207785,-0.02979872,0.00167605,0.00015524,-0.00159598,-0. 00013041,0.00013509,0.00000900,-0.00001194,0.05355697,-0.00225018,-0.0 0011847,-0.00121975,0.00002194,0.00098802,-0.00000398,0.00542184,-0.31 463019,0.00463040,0.00188639,-0.00957288,0.00091449,0.00010119,-0.0005 4102,0.00007155,-0.00000900,0.00000146,0.00001158,-0.00641795,0.338348 40,-0.00310946,-0.00073416,-0.00053403,0.00004228,-0.00011981,-0.00073 960,-0.00044400,0.00687095,-0.04903835,0.00185677,-0.01492168,-0.00080 742,-0.00016673,-0.00080275,0.00036818,-0.00001194,-0.00001158,0.00017 663,0.00020167,-0.00545663,0.05491725,0.00447113,-0.00207776,-0.000402 93,0.00360318,-0.00011182,-0.00378269,-0.00979477,0.01318932,-0.005960 14,-0.20860983,0.11815071,-0.08869527,-0.00069097,0.00045371,0.0030901 4,0.00015524,-0.00010118,-0.00016673,0.00124634,-0.00026570,0.00059456 ,0.21392129,0.02643043,-0.01118851,0.01350960,-0.00206003,-0.00538024, -0.00147476,-0.01095321,0.01003313,-0.00480793,0.11456131,-0.14392958, 0.05749810,-0.00045373,0.00123761,-0.00020733,0.00159598,-0.00054103,0 .00080274,0.00085426,0.00088475,0.00037416,-0.12651808,0.14987255,-0.0 0012441,-0.00121660,0.00519306,-0.00453463,-0.00011931,0.00917339,-0.0 0730593,0.00681041,0.00084902,-0.08849900,0.05967337,-0.07809906,0.003 09013,0.00020737,-0.00531426,-0.00013040,-0.00007156,0.00036819,0.0005 9060,-0.00013397,0.00033316,0.09693395,-0.06379760,0.07103195,-0.00604 149,-0.00440329,-0.02823419,-0.07166683,-0.00300678,-0.00533344,-0.001 02912,0.00103686,-0.00262242,-0.00115256,0.00201535,-0.00175100,-0.002 44537,0.00143603,-0.00083298,-0.00024670,-0.00024994,-0.00061238,0.001 02111,0.00005415,-0.00058704,-0.00050941,-0.00014208,0.00149259,0.6103 7494,-0.00606752,0.00818577,0.00773706,0.00088179,-0.08835217,-0.01653 767,0.00433688,-0.01711109,0.01524837,-0.00129158,-0.00580686,0.000688 60,0.00160035,-0.00041931,-0.00028939,-0.00224240,-0.00845396,-0.03234 139,-0.00004541,0.00099041,0.00043198,0.00012392,-0.00021746,-0.001472 87,-0.00551473,0.45490489,-0.01317328,0.00515778,-0.02218912,0.0012231 4,-0.02312364,-0.13934004,0.00210513,0.03088657,0.00295934,-0.00204029 ,-0.00419291,0.00162714,0.00064411,0.00021604,-0.00096257,-0.00002049, -0.00011980,-0.00020419,-0.00051309,0.00157531,-0.00609690,-0.00007709 ,-0.00047563,0.00040031,-0.01233220,-0.07317418,0.47842708,0.00043111, 0.00039713,-0.00073878,-0.00053831,0.00022298,-0.00060327,0.00047848,- 0.00076883,0.00032419,-0.00014831,-0.00092532,-0.00044837,0.00007322,0 .00002280,-0.00016904,0.00008194,-0.00034049,-0.00037664,-0.00003307,- 0.00006178,0.00016049,-0.00004374,0.00002503,0.00009712,-0.23515245,0. 07922447,-0.09100395,0.25442284,0.00084625,-0.00000227,-0.00214862,-0. 01060540,0.00421177,-0.00517135,0.00063223,-0.00356608,-0.00064567,-0. 00086313,-0.00011164,-0.00104126,-0.00033111,0.00011681,0.00003701,-0. 00026940,0.00033814,0.00061749,0.00003595,-0.00031108,0.00126525,-0.00 001974,0.00008909,0.00016002,0.07812859,-0.08225102,0.04144277,-0.0833 8232,0.09149392,0.00077370,-0.00269109,-0.00507271,-0.02681507,0.01084 925,-0.01555211,0.00004984,-0.00007188,-0.00118995,-0.00045378,0.00041 215,-0.00025803,-0.00079419,0.00051457,-0.00049855,0.00019765,-0.00027 357,0.00114275,0.00005218,0.00008172,-0.00011547,-0.00008998,0.0001382 7,0.00045503,-0.08827946,0.04142680,-0.09207134,0.09957560,-0.04187042 ,0.10063425,0.00114004,0.00066013,-0.00081973,0.00266390,0.00168673,-0 .00282923,0.00056889,0.00067774,0.00013273,-0.00020067,-0.00054897,-0. 00000281,0.00015716,-0.00015694,0.00014053,0.00010984,0.00038604,0.000 54130,-0.00002513,0.00006630,-0.00007641,0.00000591,-0.00000511,0.0000 2119,-0.21302933,-0.07282655,0.10729170,-0.02178764,-0.00956459,0.0151 5338,0.22645799,0.00054203,0.00027859,0.00068256,0.01001281,0.00433121 ,-0.00654497,-0.00071044,-0.00386769,-0.00143633,-0.00029140,-0.000129 07,-0.00029152,-0.00004117,0.00005825,0.00011442,0.00035519,0.00046180 ,0.00058410,0.00013046,-0.00032648,0.00120052,0.00009356,0.00006295,0. 00005608,-0.07227305,-0.07904505,0.04933639,0.00875602,0.00433740,-0.0 0682799,0.07701174,0.08967774,0.00163373,-0.00118147,0.00157054,0.0241 9776,0.01086828,-0.01936994,-0.00074447,0.00040701,-0.00045907,0.00005 146,0.00100775,0.00071561,-0.00007877,0.00001776,-0.00028492,-0.000107 21,-0.00025808,0.00129929,-0.00005957,0.00006773,-0.00011405,0.0000013 4,0.00005185,-0.00012390,0.10543051,0.05014005,-0.11771485,-0.01110101 ,-0.00569728,0.00874646,-0.11615535,-0.04982594,0.12908905,-0.00115256 ,-0.00201534,-0.00175101,-0.00102913,-0.00103687,-0.00262245,-0.071666 84,0.00300679,-0.00533341,-0.00604148,0.00440349,-0.02823418,-0.000509 41,0.00014207,0.00149259,0.00102111,-0.00005415,-0.00058704,-0.0002467 0,0.00024993,-0.00061234,-0.00244538,-0.00143602,-0.00083299,-0.081159 41,0.00177570,0.00051776,0.00235554,0.02513728,0.00106456,0.00125076,- 0.02356248,-0.00126050,0.61037484,0.00129159,-0.00580688,-0.00068865,- 0.00433691,-0.01711078,-0.01524849,-0.00088182,-0.08835243,0.01653805, 0.00606762,0.00818584,-0.00773683,-0.00012392,-0.00021747,0.00147286,0 .00004541,0.00099042,-0.00043194,0.00224240,-0.00845417,0.03234134,-0. 00160035,-0.00041930,0.00028939,-0.00177581,-0.16318609,0.00418389,-0. 00225256,-0.01186026,-0.00211959,0.00250199,-0.01341340,-0.00163125,0. 00551456,0.45490395,-0.00204027,0.00419286,0.00162716,0.00210506,-0.03 088669,0.00295905,0.00122315,0.02312400,-0.13933995,-0.01317324,-0.005 15757,-0.02218921,-0.00007709,0.00047562,0.00040032,-0.00051309,-0.001 57526,-0.00609691,-0.00002047,0.00011975,-0.00020399,0.00064410,-0.000 21604,-0.00096257,0.00051774,-0.00418443,-0.07890171,0.00211927,0.0115 7031,0.00019372,-0.00255563,0.01564060,0.00138946,-0.01233203,0.073174 00,0.47842817,-0.00014831,0.00092532,-0.00044836,0.00047848,0.00076882 ,0.00032420,-0.00053829,-0.00022296,-0.00060325,0.00043112,-0.00039712 ,-0.00073878,-0.00004374,-0.00002503,0.00009712,-0.00003307,0.00006178 ,0.00016049,0.00008194,0.00034049,-0.00037664,0.00007322,-0.00002280,- 0.00016904,0.00235550,0.00225252,0.00211927,0.00156826,-0.00006660,0.0 0019659,0.00066866,-0.00009798,-0.00021176,-0.23515257,-0.07922366,-0. 09100450,0.25442298,0.00086313,-0.00011164,0.00104127,-0.00063224,-0.0 0356608,0.00064565,0.01060558,0.00421180,0.00517148,-0.00084625,-0.000 00230,0.00214866,0.00001974,0.00008909,-0.00016002,-0.00003595,-0.0003 1107,-0.00126525,0.00026940,0.00033814,-0.00061749,0.00033111,0.000116 81,-0.00003700,-0.02513730,-0.01186017,-0.01157039,0.00006660,0.001525 85,-0.00010350,-0.00033174,-0.00374780,-0.00060398,-0.07812781,-0.0822 5027,-0.04144258,0.08338144,0.09149315,-0.00045377,-0.00041215,-0.0002 5803,0.00004983,0.00007186,-0.00118995,-0.02681502,-0.01084910,-0.0155 5214,0.00077370,0.00269112,-0.00507268,-0.00008998,-0.00013827,0.00045 503,0.00005218,-0.00008172,-0.00011547,0.00019766,0.00027357,0.0011427 5,-0.00079419,-0.00051456,-0.00049856,0.00106440,0.00211951,0.00019366 ,0.00019659,0.00010351,0.00108291,0.00007750,0.00079107,-0.00012074,-0 .08828001,-0.04142663,-0.09207191,0.09957619,0.04187023,0.10063481,-0. 00020067,0.00054897,-0.00000280,0.00056889,-0.00067775,0.00013272,0.00 266388,-0.00168671,-0.00282923,0.00114004,-0.00066012,-0.00081974,0.00 000591,0.00000511,0.00002119,-0.00002513,-0.00006630,-0.00007641,0.000 10984,-0.00038604,0.00054130,0.00015716,0.00015694,0.00014053,0.001250 79,-0.00250199,-0.00255567,0.00066866,0.00033173,0.00007750,0.00187418 ,-0.00010418,-0.00018326,-0.21302912,0.07282605,0.10729209,-0.02178765 ,0.00956452,0.01515345,0.22645778,0.00029140,-0.00012907,0.00029151,0. 00071044,-0.00386770,0.00143630,-0.01001296,0.00433126,0.00654512,-0.0 0054205,0.00027859,-0.00068256,-0.00009356,0.00006295,-0.00005608,-0.0 0013046,-0.00032647,-0.00120052,-0.00035519,0.00046180,-0.00058411,0.0 0004118,0.00005825,-0.00011442,0.02356247,-0.01341334,-0.01564069,0.00 009798,-0.00374780,-0.00079110,0.00010418,0.00163566,-0.00018395,0.072 27256,-0.07904461,-0.04933629,-0.00875591,0.00433732,0.00682794,-0.077 01118,0.08967732,0.00005146,-0.00100776,0.00071561,-0.00074446,-0.0004 0703,-0.00045906,0.02419769,-0.01086817,-0.01936997,0.00163373,0.00118 146,0.00157054,0.00000134,-0.00005185,-0.00012390,-0.00005957,-0.00006 774,-0.00011406,-0.00010721,0.00025808,0.00129929,-0.00007877,-0.00001 776,-0.00028492,-0.00126035,0.00163116,0.00138937,-0.00021176,0.000603 96,-0.00012074,-0.00018326,0.00018396,0.00135171,0.10543089,-0.0501399 4,-0.11771547,-0.01110106,0.00569726,0.00874654,-0.11615577,0.04982584 ,0.12908969,-0.03618417,0.00427103,0.00165227,-0.09727370,-0.02760202, 0.04088716,0.00163178,0.02359707,0.00073810,-0.00003682,-0.00211042,0. 00032927,-0.00026656,0.00025904,0.00068486,-0.00127671,0.00050553,-0.0 0003299,-0.00372125,0.00050083,0.00292865,0.00018576,-0.00108932,-0.00 035306,0.00199386,0.00288431,0.00903212,-0.00065896,0.00062080,-0.0026 1696,-0.00050945,-0.00054400,-0.00293806,0.00079065,-0.00002768,0.0002 7268,-0.00046480,-0.00082655,-0.00082852,-0.00031419,-0.00043501,-0.00 025110,0.44642047,0.00563357,0.00632989,-0.01099497,-0.01554331,-0.094 95859,0.01593346,0.01326623,-0.01384692,-0.00465930,0.00253664,-0.0042 0613,-0.00020186,0.00100711,-0.00066026,0.00133747,-0.02937911,-0.0104 5161,0.01907715,-0.00069170,0.00106236,0.00045955,-0.00105128,-0.00037 766,0.00088025,0.00779620,0.00572114,-0.00417631,-0.00024943,0.0001540 3,0.00098838,0.00031120,-0.00058234,-0.00312917,-0.00083625,0.00006872 ,0.00044472,-0.00007019,0.00008850,-0.00046928,-0.00017964,-0.00025587 ,0.00113606,0.02311282,0.47332856,-0.00905477,-0.00762377,0.00658738,0 .03102255,0.01405402,-0.10370993,-0.00125255,-0.01984215,0.00206104,-0 .00255780,0.00324682,0.00022796,-0.00246211,0.00151207,-0.00179964,-0. 00013175,-0.00010213,-0.00010640,0.00350000,-0.00138553,-0.00157444,0. 00036260,0.00029512,-0.00063710,0.03041475,0.00854381,-0.02736285,0.00 002543,0.00104252,0.00029802,-0.00139207,-0.00267392,-0.00658092,0.000 83225,0.00054087,0.00153940,-0.00002913,-0.00007405,0.00008508,-0.0003 1691,0.00056940,0.00018736,0.01687781,0.09117509,0.58888489,-0.0000368 3,0.00211041,0.00032929,0.00163175,-0.02359711,0.00073797,-0.09727357, 0.02760175,0.04088727,-0.03618420,-0.00427100,0.00165226,0.00018576,0. 00108933,-0.00035305,-0.00372125,-0.00050085,0.00292865,-0.00127668,-0 .00050554,-0.00003302,-0.00026656,-0.00025904,0.00068486,0.00079065,0. 00002767,0.00027268,-0.00046480,0.00082656,-0.00082851,-0.00031419,0.0 0043501,-0.00025110,0.00199387,-0.00288437,0.00903208,-0.00065895,-0.0 0062078,-0.00261696,-0.00050944,0.00054403,-0.00293806,-0.06039969,-0. 00780142,0.00907809,0.44642064,-0.00253664,-0.00420612,0.00020183,-0.0 1326625,-0.01384700,0.00465920,0.01554311,-0.09495845,-0.01593347,-0.0 0563346,0.00632979,0.01099497,0.00105127,-0.00037766,-0.00088025,0.000 69169,0.00106236,-0.00045954,0.02937909,-0.01045153,-0.01907722,-0.001 00710,-0.00066024,-0.00133747,0.00083625,0.00006872,-0.00044472,0.0000 7019,0.00008849,0.00046928,0.00017965,-0.00025586,-0.00113606,-0.00779 639,0.00572118,0.00417651,0.00024943,0.00015404,-0.00098838,-0.0003111 9,-0.00058238,0.00312921,0.00780134,-0.14406054,0.00172021,-0.02311288 ,0.47332962,-0.00255782,-0.00324686,0.00022794,-0.00125262,0.01984202, 0.00206119,0.03102259,-0.01405403,-0.10371017,-0.00905477,0.00762379,0 .00658751,0.00036261,-0.00029512,-0.00063711,0.00350000,0.00138554,-0. 00157443,-0.00013156,0.00010206,-0.00010651,-0.00246212,-0.00151206,-0 .00179966,0.00083225,-0.00054088,0.00153939,-0.00002913,0.00007405,0.0 0008508,-0.00031690,-0.00056940,0.00018735,0.03041469,-0.00854365,-0.0 2736287,0.00002543,-0.00104252,0.00029802,-0.00139207,0.00267396,-0.00 658088,0.00907812,-0.00172064,-0.08282694,0.01687792,-0.09117577,0.588 88390,-0.00102691,0.00041508,0.00013700,-0.00261024,0.00095840,-0.0020 7765,-0.00261023,-0.00095838,-0.00207765,-0.00102691,-0.00041509,0.000 13700,0.00010296,0.00003890,0.00003177,0.00051040,0.00014633,-0.000342 94,0.00051040,-0.00014633,-0.00034294,0.00010296,-0.00003890,0.0000317 7,-0.00028413,-0.00051705,0.00092681,-0.00111021,0.00028694,0.00101635 ,0.00003550,0.00006768,-0.00037165,-0.00028413,0.00051706,0.00092683,- 0.00111021,-0.00028695,0.00101634,0.00003549,-0.00006768,-0.00037165,- 0.03582106,-0.02562238,-0.02172635,-0.03582098,0.02562257,-0.02172625, 0.66191182,-0.00029563,0.00084163,-0.00293936,0.00377920,-0.00331318,0 .00081806,-0.00377922,-0.00331317,-0.00081809,0.00029564,0.00084161,0. 00293937,0.00075984,-0.00067865,0.00021202,-0.00088174,-0.00063020,0.0 0013418,0.00088174,-0.00063020,-0.00013418,-0.00075984,-0.00067865,-0. 00021203,0.00022109,0.00170783,-0.00007275,-0.00042866,-0.00033787,0.0 0204826,0.00040628,-0.00075635,-0.00041873,-0.00022110,0.00170783,0.00 007274,0.00042865,-0.00033784,-0.00204826,-0.00040627,-0.00075635,0.00 041873,-0.03821206,0.00963177,-0.01332596,0.03821221,0.00963154,0.0133 2609,-0.00000020,0.38485255,0.00034232,0.00093990,-0.00130297,0.003429 52,-0.00072954,0.00168652,0.00342951,0.00072951,0.00168653,0.00034232, -0.00093989,-0.00130297,0.00012879,-0.00001013,0.00036313,0.00004078,0 .00001952,-0.00045093,0.00004078,-0.00001952,-0.00045093,0.00012879,0. 00001013,0.00036313,0.00162523,-0.00023400,0.00132623,0.00085274,0.002 07595,-0.00060972,-0.00078757,0.00000464,-0.00061578,0.00162523,0.0002 3401,0.00132625,0.00085274,-0.00207595,-0.00060975,-0.00078758,-0.0000 0464,-0.00061578,-0.01725556,-0.00941173,-0.01777420,-0.01725539,0.009 41185,-0.01777407,-0.00673405,-0.00000049,0.58995129,0.00131955,-0.000 95497,0.00131394,-0.00082117,0.00891203,0.02413116,0.00048163,0.000242 12,-0.00001959,0.00036753,0.00001940,-0.00043276,-0.00022967,0.0000781 0,-0.00004356,0.00094106,-0.00019199,-0.00073209,-0.00002241,0.0000739 3,-0.00005964,-0.00007679,0.00007993,0.00013220,-0.00495566,-0.0024473 2,0.00180008,0.00010999,-0.00015173,-0.00009499,0.00025852,0.00061885, 0.00182485,-0.00007625,-0.00067971,-0.00034512,-0.00003141,0.00019972, 0.00003916,0.00001610,0.00006734,-0.00003127,-0.04437711,0.00147278,0. 00795296,0.00089555,-0.00014942,-0.00097804,-0.00100175,0.00508381,-0. 00467478,0.06494879,0.00104096,-0.00008077,0.00035526,-0.00291748,0.00 595266,0.01250209,-0.00134180,-0.00400741,0.00067753,-0.00027498,0.000 10278,-0.00003832,0.00003249,0.00007918,-0.00015204,0.00095603,0.00070 827,-0.00006647,0.00097968,-0.00041910,-0.00067404,0.00011422,0.000081 62,0.00002678,-0.00246615,-0.00037868,0.00112801,0.00006470,-0.0000551 1,-0.00015901,-0.00002447,0.00030833,0.00080895,-0.00014095,-0.0001638 4,0.00046877,0.00000424,0.00004875,0.00006355,0.00004608,0.00009646,-0 .00006001,-0.00301324,-0.09064244,-0.09620698,0.00256491,-0.00964279,- 0.02713928,0.00069894,-0.00387380,0.00170640,0.00186456,0.09388152,-0. 00142578,0.00171176,0.00036896,0.00329072,-0.00749004,-0.01604092,0.00 102379,0.00035362,0.00070027,-0.00062246,-0.00154598,0.00010621,0.0003 3069,-0.00008070,0.00005251,-0.00053039,0.00043191,0.00058903,0.000029 23,0.00003484,0.00003197,0.00003007,-0.00003270,0.00000955,0.00322606, 0.00168737,-0.00088246,-0.00017886,0.00005027,0.00041260,-0.00007879,- 0.00051633,-0.00105014,-0.00023325,0.00077257,0.00011324,-0.00005432,- 0.00003031,0.00004112,0.00001513,-0.00006959,0.00007782,0.00441683,-0. 09543889,-0.27427744,-0.00032861,0.00302733,0.00350985,0.00120997,0.00 429344,-0.00186084,0.00474522,0.09749846,0.29578533,0.00036753,-0.0000 1939,-0.00043276,0.00048164,-0.00024212,-0.00001960,-0.00082116,-0.008 91216,0.02413109,0.00131954,0.00095496,0.00131396,-0.00007679,-0.00007 993,0.00013219,-0.00002241,-0.00007393,-0.00005964,0.00094106,0.000191 99,-0.00073209,-0.00022967,-0.00007809,-0.00004356,-0.00007625,0.00067 971,-0.00034512,-0.00003141,-0.00019972,0.00003916,0.00001610,-0.00006 734,-0.00003127,-0.00495565,0.00244731,0.00180009,0.00010999,0.0001517 3,-0.00009499,0.00025852,-0.00061886,0.00182484,0.00089555,0.00014942, -0.00097801,-0.04437709,-0.00147277,0.00795276,-0.00100177,-0.00508379 ,-0.00467481,0.00083773,-0.00026565,0.00000266,0.06494883,0.00027498,0 .00010277,0.00003832,0.00134179,-0.00400740,-0.00067756,0.00291746,0.0 0595270,-0.01250199,-0.00104096,-0.00008076,-0.00035526,-0.00011422,0. 00008162,-0.00002678,-0.00097968,-0.00041910,0.00067404,-0.00095603,0. 00070827,0.00006648,-0.00003249,0.00007918,0.00015204,0.00014095,-0.00 016383,-0.00046877,-0.00000424,0.00004875,-0.00006355,-0.00004608,0.00 009646,0.00006001,0.00246614,-0.00037867,-0.00112801,-0.00006470,-0.00 005511,0.00015901,0.00002447,0.00030833,-0.00080895,-0.00256487,-0.009 64291,0.02713920,0.00301328,-0.09064354,0.09620803,-0.00069896,-0.0038 7377,-0.00170641,0.00026566,0.00094989,-0.00030472,-0.00186470,0.09388 263,-0.00062246,0.00154598,0.00010622,0.00102379,-0.00035364,0.0007002 6,0.00329073,0.00749017,-0.01604099,-0.00142580,-0.00171176,0.00036896 ,0.00003007,0.00003270,0.00000955,0.00002923,-0.00003484,0.00003197,-0 .00053040,-0.00043191,0.00058903,0.00033069,0.00008070,0.00005251,-0.0 0023324,-0.00077257,0.00011323,-0.00005432,0.00003031,0.00004112,0.000 01513,0.00006959,0.00007782,0.00322608,-0.00168738,-0.00088248,-0.0001 7886,-0.00005027,0.00041260,-0.00007879,0.00051634,-0.00105015,-0.0003 2863,-0.00302740,0.00350999,0.00441665,0.09543994,-0.27427638,0.001209 95,-0.00429345,-0.00186086,0.00000266,0.00030472,0.00133576,0.00474539 ,-0.09749962,0.29578423,-0.00031189,0.00003266,0.00014489,-0.00047202, 0.00031216,-0.00065845,-0.00047202,-0.00031216,-0.00065845,-0.00031189 ,-0.00003266,0.00014488,-0.00009101,0.00001461,-0.00001568,0.00001517, -0.00005682,0.00002716,0.00001517,0.00005682,0.00002717,-0.00009101,-0 .00001461,-0.00001568,0.00003336,0.00000999,-0.00002303,0.00006541,0.0 0002709,-0.00008568,-0.00007338,0.00000426,0.00005220,0.00003336,-0.00 000999,-0.00002303,0.00006541,-0.00002709,-0.00008568,-0.00007338,-0.0 0000426,0.00005220,0.00070593,-0.00162467,0.00276626,0.00070594,0.0016 2465,0.00276626,-0.28679642,0.00000001,0.06739896,-0.00016811,-0.00014 694,-0.00013912,-0.00016811,0.00014694,-0.00013912,0.31683441,-0.00015 230,-0.00023741,0.00058715,-0.00146582,0.00077520,-0.00095222,0.001465 82,0.00077519,0.00095223,0.00015230,-0.00023741,-0.00058715,-0.0001459 1,0.00010886,-0.00005760,0.00011447,0.00005309,-0.00004842,-0.00011447 ,0.00005309,0.00004842,0.00014591,0.00010886,0.00005760,0.00007393,-0. 00007251,-0.00010799,-0.00004185,0.00001842,-0.00011110,-0.00000721,0. 00005301,0.00005061,-0.00007393,-0.00007251,0.00010799,0.00004185,0.00 001841,0.00011110,0.00000721,0.00005301,-0.00005062,0.00004059,-0.0047 8874,0.00386433,-0.00004060,-0.00478874,-0.00386435,-0.00000003,-0.049 60699,0.00000002,-0.00024899,0.00001829,-0.00007729,0.00024899,0.00001 830,0.00007729,-0.00000004,0.05941905,-0.00040544,0.00015937,0.0001684 5,-0.00042434,0.00012643,-0.00059896,-0.00042433,-0.00012642,-0.000598 96,-0.00040544,-0.00015937,0.00016845,-0.00002419,0.00001556,0.0000001 1,0.00000717,0.00000701,0.00006727,0.00000717,-0.00000701,0.00006727,- 0.00002419,-0.00001556,0.00000011,-0.00021363,0.00003722,-0.00042729,0 .00006339,-0.00044323,0.00021171,0.00024149,-0.00001921,0.00013940,-0. 00021364,-0.00003722,-0.00042729,0.00006340,0.00044323,0.00021172,0.00 024149,0.00001921,0.00013940,-0.00162766,-0.00153038,0.00008836,-0.001 62766,0.00153036,0.00008835,0.07739646,0.,-0.08025438,-0.00023436,-0.0 0001838,-0.00009363,-0.00023436,0.00001838,-0.00009363,-0.06337146,0., 0.07763172,-0.00006489,0.00001676,0.00019830,0.00017587,-0.00003559,-0 .00017669,0.00017587,0.00003559,-0.00017669,-0.00006489,-0.00001676,0. 00019830,0.00002519,-0.00000384,-0.00003783,-0.00000800,0.00002686,0.0 0005614,-0.00000800,-0.00002686,0.00005614,0.00002519,0.00000384,-0.00 003783,-0.00071424,-0.00004815,-0.00022268,-0.00030254,-0.00055486,0.0 0014024,0.00007702,0.00004034,0.00016168,-0.00071424,0.00004816,-0.000 22268,-0.00030255,0.00055486,0.00014024,0.00007702,-0.00004034,0.00016 168,0.00146094,-0.00050348,-0.00072064,0.00146093,0.00050347,-0.000720 64,-0.07155152,-0.00000007,0.04701575,-0.00068272,0.00008543,-0.000282 92,-0.00068272,-0.00008543,-0.00028292,-0.00369707,-0.00000006,0.03156 365,0.06664083,0.00000574,-0.00004973,0.00023670,0.00001889,0.00013302 ,-0.00002600,-0.00001889,0.00013302,0.00002600,-0.00000574,-0.00004973 ,-0.00023671,-0.00005999,0.00005449,0.00000615,0.00010413,0.00006591,- 0.00005187,-0.00010413,0.00006591,0.00005187,0.00005999,0.00005449,-0. 00000614,-0.00060309,0.00012974,-0.00039368,-0.00019028,-0.00035426,0. 00009176,0.00006593,-0.00000821,0.00019099,0.00060309,0.00012974,0.000 39369,0.00019029,-0.00035426,-0.00009176,-0.00006594,-0.00000821,-0.00 019099,0.00593340,-0.00248398,-0.00210988,-0.00593342,-0.00248398,0.00 210986,-0.00000006,-0.04515306,0.00000048,-0.00174014,0.00065463,-0.00 092839,0.00174014,0.00065462,0.00092839,0.,0.00682337,0.,0.00000008,0. 06345458,-0.00004305,-0.00001852,0.00032259,-0.00026666,0.00016707,-0. 00017158,-0.00026667,-0.00016707,-0.00017158,-0.00004305,0.00001852,0. 00032259,-0.00000168,-0.00000439,-0.00005465,-0.00005805,-0.00001118,0 .00015909,-0.00005805,0.00001117,0.00015909,-0.00000168,0.00000439,-0. 00005465,-0.00026215,0.00003509,-0.00063766,0.00011492,-0.00071094,0.0 0028732,0.00044054,-0.00005251,0.00029057,-0.00026215,-0.00003509,-0.0 0063767,0.00011493,0.00071094,0.00028733,0.00044055,0.00005250,0.00029 057,0.00366535,-0.00088023,0.00002265,0.00366533,0.00088021,0.00002267 ,0.04023051,0.00000049,-0.27965680,-0.00087755,0.00010083,-0.00039938, -0.00087754,-0.00010082,-0.00039938,0.00372850,0.00000003,-0.00787783, -0.03380596,-0.00000051,0.31185189,-0.00333516,-0.00436659,0.00586977, -0.03791517,0.01268129,-0.01349527,0.00014710,0.00175130,0.00025173,-0 .00032540,-0.00029047,-0.00139019,-0.00175468,0.00121429,-0.00058524,0 .00206943,-0.00050573,-0.00044754,-0.00094623,0.00059784,0.00059076,0. 00056542,0.00057759,-0.00058316,0.00049357,-0.00057219,-0.00290601,-0. 00031205,-0.00016201,0.00060269,0.00036506,-0.00006317,0.00003606,0.00 014916,-0.00027757,-0.00071991,0.00032804,0.00070280,0.00111919,0.0002 9028,0.00031271,0.00010440,-0.14830577,0.04820241,-0.04992947,-0.02447 464,0.01993556,-0.01228105,-0.11057656,-0.03970448,-0.03754199,-0.0182 3059,0.00500433,-0.01552636,0.00049720,0.00286490,0.00108050,-0.012873 95,-0.03360942,-0.02017684,0.00433726,-0.01003864,-0.00778824,0.337971 43,-0.00146963,0.00056035,0.00323025,-0.00595350,0.00691880,-0.0065640 0,-0.00005882,-0.00270359,0.00103070,-0.00164646,-0.00048909,-0.001337 19,-0.00042103,0.00033690,-0.00029455,0.00157779,0.00137620,-0.0008664 4,0.00090192,0.00017631,-0.00084332,0.00042065,0.00037651,-0.00008891, 0.00018851,-0.00043926,0.00018832,-0.00051917,-0.00022306,-0.00128045, -0.00032512,0.00036847,0.00013139,-0.00008182,-0.00053772,0.00015361,- 0.00021702,0.00039776,0.00065720,0.00022112,0.00046238,-0.00026350,0.0 1911202,-0.09544602,-0.00215772,0.01221364,-0.02398106,0.00820136,-0.0 1680773,-0.14763709,-0.03816234,-0.01198930,0.00834912,-0.00354723,0.0 0042465,-0.00196758,-0.00020062,-0.00940155,-0.00424587,-0.00316216,-0 .00707699,-0.01070393,-0.01446690,0.00832661,0.33848164,0.00239189,-0. 00002631,0.00209807,0.00184213,-0.00159126,0.00834156,0.00084074,0.001 46709,-0.00064701,0.00046759,-0.00027926,0.00023259,0.00026885,-0.0001 4934,-0.00025402,0.00003322,-0.00031658,0.00013727,-0.00074204,0.00018 948,0.00055979,0.00015070,0.00015753,-0.00020073,-0.00161316,-0.000302 09,-0.00070153,0.00112142,-0.00079733,0.00144011,0.00089717,-0.0000207 5,0.00131944,-0.00043588,-0.00012245,-0.00048324,0.00026394,0.00054729 ,0.00045754,0.00024512,-0.00011493,0.00025763,-0.05022845,0.01377376,- 0.08276443,-0.01410211,0.00956568,-0.00407776,-0.03424992,-0.05240873, -0.09578172,-0.03477406,0.01068682,-0.00959024,0.00135559,0.00181361,0 .00106085,-0.00594658,-0.00499107,0.00569481,-0.02150236,-0.03331442,- 0.01197770,0.14823570,0.05793807,0.17138966,-0.00032540,0.00029048,-0. 00139019,0.00014709,-0.00175132,0.00025171,-0.03791516,-0.01268116,-0. 01349530,-0.00333514,0.00436656,0.00586980,0.00056542,-0.00057759,-0.0 0058317,-0.00094623,-0.00059784,0.00059076,0.00206943,0.00050574,-0.00 044754,-0.00175468,-0.00121428,-0.00058525,0.00014916,0.00027757,-0.00 071991,0.00032804,-0.00070280,0.00111919,0.00029028,-0.00031271,0.0001 0440,0.00049358,0.00057220,-0.00290601,-0.00031204,0.00016201,0.000602 70,0.00036506,0.00006318,0.00003607,-0.02447471,-0.01993552,-0.0122811 5,-0.14830619,-0.04820219,-0.04992967,-0.11057652,0.03970459,-0.037541 74,0.00049720,-0.00286491,0.00108049,-0.01823064,-0.00500423,-0.015526 37,-0.01287390,0.03360954,-0.02017670,0.00433729,0.01003863,-0.0077881 7,0.01183624,0.01258122,0.00548051,0.33797181,0.00164646,-0.00048910,0 .00133719,0.00005882,-0.00270359,-0.00103072,0.00595352,0.00691876,0.0 0656399,0.00146962,0.00056037,-0.00323026,-0.00042066,0.00037651,0.000 08891,-0.00090192,0.00017631,0.00084332,-0.00157779,0.00137620,0.00086 645,0.00042103,0.00033689,0.00029456,0.00008182,-0.00053772,-0.0001536 1,0.00021702,0.00039776,-0.00065720,-0.00022112,0.00046238,0.00026351, -0.00018850,-0.00043926,-0.00018831,0.00051916,-0.00022308,0.00128043, 0.00032512,0.00036847,-0.00013140,-0.01221362,-0.02398095,-0.00820138, -0.01911179,-0.09544586,0.00215778,0.01680783,-0.14763758,0.03816222,- 0.00042466,-0.00196755,0.00020060,0.01198954,0.00834915,0.00354735,0.0 0940158,-0.00424596,0.00316216,0.00707704,-0.01070416,0.01446691,-0.01 258137,-0.06943017,-0.00170481,-0.00832715,0.33848219,0.00046760,0.000 27926,0.00023260,0.00084074,-0.00146711,-0.00064703,0.00184223,0.00159 129,0.00834164,0.00239191,0.00002629,0.00209804,0.00015069,-0.00015752 ,-0.00020072,-0.00074205,-0.00018948,0.00055979,0.00003321,0.00031659, 0.00013728,0.00026886,0.00014934,-0.00025402,-0.00043588,0.00012245,-0 .00048324,0.00026394,-0.00054729,0.00045753,0.00024512,0.00011493,0.00 025763,-0.00161318,0.00030210,-0.00070149,0.00112140,0.00079731,0.0014 4012,0.00089716,0.00002074,0.00131943,-0.01410223,-0.00956573,-0.00407 784,-0.05022856,-0.01377372,-0.08276444,-0.03424973,0.05240862,-0.0957 8136,0.00135559,-0.00181362,0.00106084,-0.03477401,-0.01068669,-0.0095 9023,-0.00594653,0.00499103,0.00569484,-0.02150227,0.03331446,-0.01197 749,0.00548046,0.00170445,0.01348905,0.14823554,-0.05793770,0.17138907 ||0.00002586,-0.00000220,0.00000450,-0.00000925,0.00000660,-0.00000944 ,-0.00000923,-0.00000660,-0.00000939,0.00002583,0.00000220,0.00000449, -0.00002502,-0.00001305,-0.00001091,0.00000399,-0.00002018,0.00000116, 0.00000399,0.00002017,0.00000115,-0.00002502,0.00001305,-0.00001091,0. 00001274,0.00001675,-0.00000962,0.00003526,-0.00000522,0.00001311,-0.0 0002199,-0.00000650,0.00000913,0.00001273,-0.00001674,-0.00000969,0.00 003526,0.00000523,0.00001312,-0.00002198,0.00000650,0.00000914,0.00000 286,0.00000234,-0.00001083,0.00000290,-0.00000230,-0.00001077,0.000029 60,0.,0.00003673,-0.00000769,-0.00000294,-0.00001126,-0.00000770,0.000 00295,-0.00001125,-0.00000593,0.00000001,-0.00001294,-0.00000556,0.,-0 .00000412,-0.00002582,0.00003357,0.00001434,-0.00002584,-0.00003361,0. 00001426|||@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 10 minutes 26.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 09:19:15 2018.