Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4924. 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 28-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_product_b3lyp.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 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=101,11=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; 1/14=-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=101,11=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; 1/14=-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 -2.32545 -0.0001 0.3354 H -2.10656 -0.00011 1.41247 H -3.3885 -0.00023 0.05976 O -1.72257 -1.15209 -0.28333 O -1.72277 1.152 -0.28327 C -0.42773 -0.77927 -0.80272 H -0.40466 -1.23358 -1.81086 C 0.72392 -1.30237 0.09888 H 0.70681 -2.40845 0.14439 C -0.42781 0.77946 -0.80265 H -0.40515 1.23376 -1.81082 C 0.72389 1.30243 0.09892 H 0.70682 2.4085 0.14475 C 2.04025 0.77329 -0.53643 H 2.15647 1.16528 -1.56056 H 2.9017 1.15586 0.03916 C 2.04024 -0.77324 -0.53646 H 2.15647 -1.16537 -1.56052 H 2.90161 -1.15585 0.03925 C 0.60072 -0.67072 1.46974 H 0.52308 -1.30964 2.33478 C 0.60061 0.67067 1.46972 H 0.52279 1.30966 2.33465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0991 estimate D2E/DX2 ! ! R2 R(1,3) 1.0982 estimate D2E/DX2 ! ! R3 R(1,4) 1.4399 estimate D2E/DX2 ! ! R4 R(1,5) 1.4399 estimate D2E/DX2 ! ! R5 R(4,6) 1.4441 estimate D2E/DX2 ! ! R6 R(5,10) 1.4441 estimate D2E/DX2 ! ! R7 R(6,7) 1.106 estimate D2E/DX2 ! ! R8 R(6,8) 1.5533 estimate D2E/DX2 ! ! R9 R(6,10) 1.5587 estimate D2E/DX2 ! ! R10 R(8,9) 1.1071 estimate D2E/DX2 ! ! R11 R(8,17) 1.5545 estimate D2E/DX2 ! ! R12 R(8,20) 1.5144 estimate D2E/DX2 ! ! R13 R(10,11) 1.106 estimate D2E/DX2 ! ! R14 R(10,12) 1.5533 estimate D2E/DX2 ! ! R15 R(12,13) 1.1072 estimate D2E/DX2 ! ! R16 R(12,14) 1.5545 estimate D2E/DX2 ! ! R17 R(12,22) 1.5144 estimate D2E/DX2 ! ! R18 R(14,15) 1.1027 estimate D2E/DX2 ! ! R19 R(14,16) 1.1044 estimate D2E/DX2 ! ! R20 R(14,17) 1.5465 estimate D2E/DX2 ! ! R21 R(17,18) 1.1027 estimate D2E/DX2 ! ! R22 R(17,19) 1.1044 estimate D2E/DX2 ! ! R23 R(20,21) 1.0782 estimate D2E/DX2 ! ! R24 R(20,22) 1.3414 estimate D2E/DX2 ! ! R25 R(22,23) 1.0782 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.0236 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.737 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.7368 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.298 estimate D2E/DX2 ! ! A5 A(3,1,5) 107.302 estimate D2E/DX2 ! ! A6 A(4,1,5) 106.2761 estimate D2E/DX2 ! ! A7 A(1,4,6) 108.8698 estimate D2E/DX2 ! ! A8 A(1,5,10) 108.8711 estimate D2E/DX2 ! ! A9 A(4,6,7) 103.9156 estimate D2E/DX2 ! ! A10 A(4,6,8) 111.6592 estimate D2E/DX2 ! ! A11 A(4,6,10) 104.9579 estimate D2E/DX2 ! ! A12 A(7,6,8) 112.0415 estimate D2E/DX2 ! ! A13 A(7,6,10) 114.2551 estimate D2E/DX2 ! ! A14 A(8,6,10) 109.6803 estimate D2E/DX2 ! ! A15 A(6,8,9) 110.4159 estimate D2E/DX2 ! ! A16 A(6,8,17) 106.0192 estimate D2E/DX2 ! ! A17 A(6,8,20) 108.9435 estimate D2E/DX2 ! ! A18 A(9,8,17) 111.7129 estimate D2E/DX2 ! ! A19 A(9,8,20) 112.224 estimate D2E/DX2 ! ! A20 A(17,8,20) 107.2716 estimate D2E/DX2 ! ! A21 A(5,10,6) 104.9534 estimate D2E/DX2 ! ! A22 A(5,10,11) 103.9008 estimate D2E/DX2 ! ! A23 A(5,10,12) 111.6706 estimate D2E/DX2 ! ! A24 A(6,10,11) 114.2493 estimate D2E/DX2 ! ! A25 A(6,10,12) 109.6743 estimate D2E/DX2 ! ! A26 A(11,10,12) 112.0601 estimate D2E/DX2 ! ! A27 A(10,12,13) 110.4234 estimate D2E/DX2 ! ! A28 A(10,12,14) 106.0237 estimate D2E/DX2 ! ! A29 A(10,12,22) 108.9398 estimate D2E/DX2 ! ! A30 A(13,12,14) 111.7177 estimate D2E/DX2 ! ! A31 A(13,12,22) 112.2121 estimate D2E/DX2 ! ! A32 A(14,12,22) 107.2709 estimate D2E/DX2 ! ! A33 A(12,14,15) 110.3548 estimate D2E/DX2 ! ! A34 A(12,14,16) 109.2435 estimate D2E/DX2 ! ! A35 A(12,14,17) 109.9009 estimate D2E/DX2 ! ! A36 A(15,14,16) 106.181 estimate D2E/DX2 ! ! A37 A(15,14,17) 110.8218 estimate D2E/DX2 ! ! A38 A(16,14,17) 110.2683 estimate D2E/DX2 ! ! A39 A(8,17,14) 109.9009 estimate D2E/DX2 ! ! A40 A(8,17,18) 110.3521 estimate D2E/DX2 ! ! A41 A(8,17,19) 109.2356 estimate D2E/DX2 ! ! A42 A(14,17,18) 110.8315 estimate D2E/DX2 ! ! A43 A(14,17,19) 110.2679 estimate D2E/DX2 ! ! A44 A(18,17,19) 106.1821 estimate D2E/DX2 ! ! A45 A(8,20,21) 119.0086 estimate D2E/DX2 ! ! A46 A(8,20,22) 114.6507 estimate D2E/DX2 ! ! A47 A(21,20,22) 126.3407 estimate D2E/DX2 ! ! A48 A(12,22,20) 114.6567 estimate D2E/DX2 ! ! A49 A(12,22,23) 118.9981 estimate D2E/DX2 ! ! A50 A(20,22,23) 126.3452 estimate D2E/DX2 ! ! D1 D(2,1,4,6) -94.1638 estimate D2E/DX2 ! ! D2 D(3,1,4,6) 138.9706 estimate D2E/DX2 ! ! D3 D(5,1,4,6) 24.4243 estimate D2E/DX2 ! ! D4 D(2,1,5,10) 94.1615 estimate D2E/DX2 ! ! D5 D(3,1,5,10) -138.9702 estimate D2E/DX2 ! ! D6 D(4,1,5,10) -24.4267 estimate D2E/DX2 ! ! D7 D(1,4,6,7) -135.1573 estimate D2E/DX2 ! ! D8 D(1,4,6,8) 103.886 estimate D2E/DX2 ! ! D9 D(1,4,6,10) -14.8752 estimate D2E/DX2 ! ! D10 D(1,5,10,6) 14.8803 estimate D2E/DX2 ! ! D11 D(1,5,10,11) 135.1472 estimate D2E/DX2 ! ! D12 D(1,5,10,12) -103.877 estimate D2E/DX2 ! ! D13 D(4,6,8,9) 61.5225 estimate D2E/DX2 ! ! D14 D(4,6,8,17) -177.3085 estimate D2E/DX2 ! ! D15 D(4,6,8,20) -62.1499 estimate D2E/DX2 ! ! D16 D(7,6,8,9) -54.5782 estimate D2E/DX2 ! ! D17 D(7,6,8,17) 66.5908 estimate D2E/DX2 ! ! D18 D(7,6,8,20) -178.2505 estimate D2E/DX2 ! ! D19 D(10,6,8,9) 177.434 estimate D2E/DX2 ! ! D20 D(10,6,8,17) -61.397 estimate D2E/DX2 ! ! D21 D(10,6,8,20) 53.7616 estimate D2E/DX2 ! ! D22 D(4,6,10,5) -0.0029 estimate D2E/DX2 ! ! D23 D(4,6,10,11) -113.1462 estimate D2E/DX2 ! ! D24 D(4,6,10,12) 120.0898 estimate D2E/DX2 ! ! D25 D(7,6,10,5) 113.1636 estimate D2E/DX2 ! ! D26 D(7,6,10,11) 0.0204 estimate D2E/DX2 ! ! D27 D(7,6,10,12) -126.7436 estimate D2E/DX2 ! ! D28 D(8,6,10,5) -120.0879 estimate D2E/DX2 ! ! D29 D(8,6,10,11) 126.7688 estimate D2E/DX2 ! ! D30 D(8,6,10,12) 0.0048 estimate D2E/DX2 ! ! D31 D(6,8,17,14) 61.5408 estimate D2E/DX2 ! ! D32 D(6,8,17,18) -60.9848 estimate D2E/DX2 ! ! D33 D(6,8,17,19) -177.3607 estimate D2E/DX2 ! ! D34 D(9,8,17,14) -178.1299 estimate D2E/DX2 ! ! D35 D(9,8,17,18) 59.3445 estimate D2E/DX2 ! ! D36 D(9,8,17,19) -57.0313 estimate D2E/DX2 ! ! D37 D(20,8,17,14) -54.7526 estimate D2E/DX2 ! ! D38 D(20,8,17,18) -177.2782 estimate D2E/DX2 ! ! D39 D(20,8,17,19) 66.346 estimate D2E/DX2 ! ! D40 D(6,8,20,21) 123.3226 estimate D2E/DX2 ! ! D41 D(6,8,20,22) -56.6789 estimate D2E/DX2 ! ! D42 D(9,8,20,21) 0.7315 estimate D2E/DX2 ! ! D43 D(9,8,20,22) -179.27 estimate D2E/DX2 ! ! D44 D(17,8,20,21) -122.3309 estimate D2E/DX2 ! ! D45 D(17,8,20,22) 57.6676 estimate D2E/DX2 ! ! D46 D(5,10,12,13) -61.5202 estimate D2E/DX2 ! ! D47 D(5,10,12,14) 177.298 estimate D2E/DX2 ! ! D48 D(5,10,12,22) 62.1396 estimate D2E/DX2 ! ! D49 D(6,10,12,13) -177.4292 estimate D2E/DX2 ! ! D50 D(6,10,12,14) 61.3889 estimate D2E/DX2 ! ! D51 D(6,10,12,22) -53.7695 estimate D2E/DX2 ! ! D52 D(11,10,12,13) 54.5811 estimate D2E/DX2 ! ! D53 D(11,10,12,14) -66.6008 estimate D2E/DX2 ! ! D54 D(11,10,12,22) 178.2408 estimate D2E/DX2 ! ! D55 D(10,12,14,15) 60.974 estimate D2E/DX2 ! ! D56 D(10,12,14,16) 177.3547 estimate D2E/DX2 ! ! D57 D(10,12,14,17) -61.5412 estimate D2E/DX2 ! ! D58 D(13,12,14,15) -59.37 estimate D2E/DX2 ! ! D59 D(13,12,14,16) 57.0107 estimate D2E/DX2 ! ! D60 D(13,12,14,17) 178.1148 estimate D2E/DX2 ! ! D61 D(22,12,14,15) 177.265 estimate D2E/DX2 ! ! D62 D(22,12,14,16) -66.3543 estimate D2E/DX2 ! ! D63 D(22,12,14,17) 54.7498 estimate D2E/DX2 ! ! D64 D(10,12,22,20) 56.6942 estimate D2E/DX2 ! ! D65 D(10,12,22,23) -123.3079 estimate D2E/DX2 ! ! D66 D(13,12,22,20) 179.2842 estimate D2E/DX2 ! ! D67 D(13,12,22,23) -0.718 estimate D2E/DX2 ! ! D68 D(14,12,22,20) -57.6554 estimate D2E/DX2 ! ! D69 D(14,12,22,23) 122.3425 estimate D2E/DX2 ! ! D70 D(12,14,17,8) -0.0015 estimate D2E/DX2 ! ! D71 D(12,14,17,18) 122.2401 estimate D2E/DX2 ! ! D72 D(12,14,17,19) -120.4779 estimate D2E/DX2 ! ! D73 D(15,14,17,8) -122.24 estimate D2E/DX2 ! ! D74 D(15,14,17,18) 0.0016 estimate D2E/DX2 ! ! D75 D(15,14,17,19) 117.2836 estimate D2E/DX2 ! ! D76 D(16,14,17,8) 120.4851 estimate D2E/DX2 ! ! D77 D(16,14,17,18) -117.2734 estimate D2E/DX2 ! ! D78 D(16,14,17,19) 0.0086 estimate D2E/DX2 ! ! D79 D(8,20,22,12) -0.007 estimate D2E/DX2 ! ! D80 D(8,20,22,23) 179.9953 estimate D2E/DX2 ! ! D81 D(21,20,22,12) 179.9913 estimate D2E/DX2 ! ! D82 D(21,20,22,23) -0.0063 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 -2.325447 -0.000103 0.335398 2 1 0 -2.106559 -0.000107 1.412466 3 1 0 -3.388499 -0.000231 0.059760 4 8 0 -1.722574 -1.152091 -0.283330 5 8 0 -1.722772 1.152002 -0.283272 6 6 0 -0.427730 -0.779272 -0.802719 7 1 0 -0.404663 -1.233579 -1.810860 8 6 0 0.723924 -1.302369 0.098884 9 1 0 0.706811 -2.408449 0.144391 10 6 0 -0.427809 0.779460 -0.802650 11 1 0 -0.405145 1.233762 -1.810817 12 6 0 0.723888 1.302430 0.098918 13 1 0 0.706822 2.408504 0.144752 14 6 0 2.040251 0.773288 -0.536433 15 1 0 2.156474 1.165284 -1.560557 16 1 0 2.901703 1.155864 0.039161 17 6 0 2.040239 -0.773241 -0.536462 18 1 0 2.156475 -1.165369 -1.560516 19 1 0 2.901609 -1.155849 0.039254 20 6 0 0.600716 -0.670718 1.469741 21 1 0 0.523075 -1.309638 2.334775 22 6 0 0.600614 0.670667 1.469716 23 1 0 0.522787 1.309661 2.334649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099085 0.000000 3 H 1.098206 1.863648 0.000000 4 O 1.439915 2.085722 2.054215 0.000000 5 O 1.439901 2.085707 2.054254 2.304093 0.000000 6 C 2.346006 2.886626 3.180712 1.444084 2.382599 7 H 3.133257 3.848082 3.731440 2.019128 3.124409 8 C 3.324229 3.381275 4.313829 2.480730 3.486589 9 H 3.877010 3.914483 4.751657 2.768265 4.331579 10 C 2.346040 2.886636 3.180779 2.382645 1.444116 11 H 3.133085 3.847960 3.731246 3.124281 2.018965 12 C 3.324298 3.381337 4.313952 3.486540 2.480896 13 H 3.877162 3.914539 4.751935 4.331634 2.768561 14 C 4.518577 4.646760 5.515896 4.234383 3.790496 15 H 5.004037 5.326392 5.893265 4.695588 4.084138 16 H 5.361633 5.320237 6.395594 5.178281 4.635704 17 C 4.518528 4.646718 5.515816 3.790299 4.234491 18 H 5.003994 5.326342 5.893181 4.083920 4.695755 19 H 5.361489 5.320075 6.395415 4.635423 5.178330 20 C 3.209188 2.789684 4.283858 2.950026 3.434233 21 H 3.718396 3.079042 4.710695 3.452859 4.237649 22 C 3.209119 2.789624 4.283819 3.434067 2.950046 23 H 3.718188 3.078859 4.710530 4.237415 3.452666 6 7 8 9 10 6 C 0.000000 7 H 1.106018 0.000000 8 C 1.553327 2.219361 0.000000 9 H 2.199641 2.537459 1.107148 0.000000 10 C 1.558732 2.251522 2.544261 3.513832 0.000000 11 H 2.251461 2.467341 3.369527 4.280769 1.106031 12 C 2.544142 3.369306 2.604799 3.711197 1.553296 13 H 3.513805 4.280723 3.711196 4.816953 2.199714 14 C 2.927846 3.410174 2.538641 3.516395 2.482384 15 H 3.321705 3.518042 3.300796 4.216626 2.720625 16 H 3.941908 4.479294 3.284691 4.187237 3.454848 17 C 2.482297 2.795272 1.554454 2.217092 2.927968 18 H 2.720559 2.574248 2.196493 2.559977 3.321934 19 H 3.454740 3.789512 2.183423 2.529268 3.941985 20 C 2.496710 3.477059 1.514402 2.188040 2.885245 21 H 3.321022 4.248855 2.244906 2.457423 3.887409 22 C 2.885095 3.924145 2.405672 3.353911 2.496625 23 H 3.887184 4.951109 3.444097 4.319194 3.320752 11 12 13 14 15 11 H 0.000000 12 C 2.219576 0.000000 13 H 2.537861 1.107155 0.000000 14 C 2.795720 1.554501 2.217200 0.000000 15 H 2.574725 2.196581 2.560306 1.102723 0.000000 16 H 3.789951 2.183559 2.529379 1.104433 1.764810 17 C 3.410564 2.538680 3.516469 1.546529 2.195486 18 H 3.518576 3.300918 4.216871 2.195597 2.330653 19 H 4.479690 3.284686 4.187222 2.189731 2.915867 20 C 3.924393 2.405751 3.353873 2.860446 3.869624 21 H 4.951405 3.444166 4.319091 3.858010 4.895594 22 C 3.477143 1.514400 2.187896 2.471380 3.442078 23 H 4.248730 2.244769 2.457025 3.291429 4.226394 16 17 18 19 20 16 H 0.000000 17 C 2.189728 0.000000 18 H 2.915897 1.102707 0.000000 19 H 2.311713 1.104444 1.764817 0.000000 20 C 3.267645 2.471353 3.442023 2.752409 0.000000 21 H 4.123883 3.291430 4.226358 3.309153 1.078207 22 C 2.752620 2.860444 3.869630 3.267562 1.341385 23 H 3.309405 3.858033 4.895612 4.123878 2.162415 21 22 23 21 H 0.000000 22 C 2.162394 0.000000 23 H 2.619299 1.078183 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 -2.325447 -0.000103 0.335398 2 1 0 -2.106559 -0.000107 1.412466 3 1 0 -3.388499 -0.000230 0.059760 4 8 0 -1.722574 -1.152091 -0.283330 5 8 0 -1.722772 1.152002 -0.283272 6 6 0 -0.427730 -0.779272 -0.802719 7 1 0 -0.404663 -1.233579 -1.810860 8 6 0 0.723924 -1.302369 0.098884 9 1 0 0.706811 -2.408449 0.144391 10 6 0 -0.427809 0.779460 -0.802650 11 1 0 -0.405145 1.233762 -1.810817 12 6 0 0.723888 1.302430 0.098918 13 1 0 0.706822 2.408504 0.144752 14 6 0 2.040251 0.773288 -0.536433 15 1 0 2.156474 1.165284 -1.560557 16 1 0 2.901703 1.155864 0.039161 17 6 0 2.040239 -0.773241 -0.536462 18 1 0 2.156475 -1.165369 -1.560516 19 1 0 2.901609 -1.155849 0.039254 20 6 0 0.600716 -0.670718 1.469741 21 1 0 0.523075 -1.309638 2.334775 22 6 0 0.600614 0.670667 1.469716 23 1 0 0.522787 1.309661 2.334649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269260 1.1690231 1.0616011 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4008533913 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= 225 RedAO= T EigKep= 8.32D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.597631891 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0096 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14381 -19.14380 -10.27130 -10.24019 -10.24001 Alpha occ. eigenvalues -- -10.19495 -10.19492 -10.18968 -10.18949 -10.18457 Alpha occ. eigenvalues -- -10.18373 -1.06257 -0.97527 -0.86235 -0.74943 Alpha occ. eigenvalues -- -0.74909 -0.74101 -0.63551 -0.60860 -0.59271 Alpha occ. eigenvalues -- -0.59188 -0.52505 -0.49612 -0.49559 -0.47679 Alpha occ. eigenvalues -- -0.46050 -0.42979 -0.42415 -0.41194 -0.39933 Alpha occ. eigenvalues -- -0.38802 -0.37961 -0.37533 -0.34927 -0.34131 Alpha occ. eigenvalues -- -0.31723 -0.30617 -0.30421 -0.26365 -0.25415 Alpha occ. eigenvalues -- -0.23246 Alpha virt. eigenvalues -- 0.01359 0.07636 0.09004 0.11832 0.12009 Alpha virt. eigenvalues -- 0.13781 0.13844 0.14083 0.15894 0.15985 Alpha virt. eigenvalues -- 0.16370 0.18073 0.18331 0.19299 0.20194 Alpha virt. eigenvalues -- 0.20937 0.21899 0.22485 0.23167 0.23844 Alpha virt. eigenvalues -- 0.25266 0.28522 0.30431 0.34159 0.40658 Alpha virt. eigenvalues -- 0.40926 0.47667 0.50476 0.52288 0.52808 Alpha virt. eigenvalues -- 0.53400 0.55594 0.55970 0.57946 0.59497 Alpha virt. eigenvalues -- 0.60061 0.61222 0.63361 0.64046 0.65133 Alpha virt. eigenvalues -- 0.67684 0.68223 0.69709 0.72222 0.74121 Alpha virt. eigenvalues -- 0.78796 0.79181 0.80077 0.80826 0.82027 Alpha virt. eigenvalues -- 0.82822 0.83074 0.83758 0.84587 0.84608 Alpha virt. eigenvalues -- 0.86794 0.87900 0.88295 0.90118 0.91688 Alpha virt. eigenvalues -- 0.92950 0.93210 0.95616 0.97098 1.00586 Alpha virt. eigenvalues -- 1.03995 1.07709 1.09468 1.12348 1.14864 Alpha virt. eigenvalues -- 1.18270 1.20179 1.24039 1.26798 1.27043 Alpha virt. eigenvalues -- 1.37506 1.37579 1.42700 1.44242 1.46926 Alpha virt. eigenvalues -- 1.52447 1.53634 1.61520 1.61988 1.64038 Alpha virt. eigenvalues -- 1.64307 1.65065 1.68353 1.71256 1.71542 Alpha virt. eigenvalues -- 1.74674 1.75580 1.77996 1.78737 1.83144 Alpha virt. eigenvalues -- 1.85288 1.87456 1.89407 1.89652 1.91529 Alpha virt. eigenvalues -- 1.93861 1.94642 1.95961 1.96518 1.96624 Alpha virt. eigenvalues -- 2.00380 2.01580 2.03291 2.03497 2.04026 Alpha virt. eigenvalues -- 2.08578 2.10508 2.10596 2.15987 2.18549 Alpha virt. eigenvalues -- 2.20898 2.22600 2.23330 2.27457 2.28787 Alpha virt. eigenvalues -- 2.29853 2.34434 2.34782 2.35284 2.36710 Alpha virt. eigenvalues -- 2.39994 2.41678 2.43607 2.44910 2.46665 Alpha virt. eigenvalues -- 2.47415 2.47727 2.51426 2.54030 2.56582 Alpha virt. eigenvalues -- 2.57654 2.58449 2.61203 2.61669 2.63113 Alpha virt. eigenvalues -- 2.64315 2.64554 2.70241 2.71918 2.73639 Alpha virt. eigenvalues -- 2.74860 2.76247 2.76640 2.77048 2.80015 Alpha virt. eigenvalues -- 2.82609 2.83772 2.87995 2.90339 2.90676 Alpha virt. eigenvalues -- 2.92126 2.95426 3.00202 3.00757 3.09736 Alpha virt. eigenvalues -- 3.22306 3.23202 3.28321 3.29325 3.31528 Alpha virt. eigenvalues -- 3.34383 3.38459 3.40571 3.40735 3.41032 Alpha virt. eigenvalues -- 3.44918 3.53663 3.70191 4.04666 4.26504 Alpha virt. eigenvalues -- 4.32317 4.40257 4.45817 4.57873 4.63326 Alpha virt. eigenvalues -- 4.70334 4.77458 4.85361 5.17521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.545734 0.364264 0.373348 0.253122 0.253133 -0.052688 2 H 0.364264 0.688049 -0.059923 -0.049083 -0.049083 0.000595 3 H 0.373348 -0.059923 0.641627 -0.033019 -0.033016 0.003360 4 O 0.253122 -0.049083 -0.033019 8.297906 -0.048723 0.231387 5 O 0.253133 -0.049083 -0.033016 -0.048723 8.297901 -0.034849 6 C -0.052688 0.000595 0.003360 0.231387 -0.034849 4.854662 7 H 0.006106 -0.000472 0.000124 -0.042200 0.002215 0.375948 8 C -0.000575 0.002845 -0.000375 -0.051184 0.000125 0.338459 9 H -0.000347 0.000111 -0.000002 0.000408 -0.000061 -0.035315 10 C -0.052695 0.000594 0.003361 -0.034850 0.231391 0.323339 11 H 0.006108 -0.000472 0.000124 0.002215 -0.042222 -0.032202 12 C -0.000576 0.002846 -0.000375 0.000124 -0.051159 -0.048747 13 H -0.000347 0.000111 -0.000002 -0.000061 0.000407 0.005130 14 C -0.000045 -0.000111 0.000013 0.000231 0.002938 -0.014508 15 H -0.000005 -0.000003 0.000000 0.000001 0.000059 0.001434 16 H 0.000002 0.000002 0.000000 0.000001 -0.000068 0.000238 17 C -0.000046 -0.000111 0.000013 0.002940 0.000231 -0.037373 18 H -0.000005 -0.000003 0.000000 0.000060 0.000001 -0.005484 19 H 0.000002 0.000002 0.000000 -0.000068 0.000001 0.003788 20 C -0.000780 0.001918 0.000416 0.006056 -0.001023 -0.027841 21 H -0.000171 0.000447 -0.000003 0.000225 -0.000029 0.002060 22 C -0.000780 0.001918 0.000416 -0.001021 0.006054 -0.027037 23 H -0.000171 0.000447 -0.000003 -0.000029 0.000225 0.000151 7 8 9 10 11 12 1 C 0.006106 -0.000575 -0.000347 -0.052695 0.006108 -0.000576 2 H -0.000472 0.002845 0.000111 0.000594 -0.000472 0.002846 3 H 0.000124 -0.000375 -0.000002 0.003361 0.000124 -0.000375 4 O -0.042200 -0.051184 0.000408 -0.034850 0.002215 0.000124 5 O 0.002215 0.000125 -0.000061 0.231391 -0.042222 -0.051159 6 C 0.375948 0.338459 -0.035315 0.323339 -0.032202 -0.048747 7 H 0.647270 -0.056084 -0.004349 -0.032199 -0.005642 0.002684 8 C -0.056084 5.045745 0.378970 -0.048747 0.002686 0.005028 9 H -0.004349 0.378970 0.637773 0.005130 -0.000151 0.000011 10 C -0.032199 -0.048747 0.005130 4.854621 0.375960 0.338416 11 H -0.005642 0.002686 -0.000151 0.375960 0.647250 -0.056063 12 C 0.002684 0.005028 0.000011 0.338416 -0.056063 5.045736 13 H -0.000151 0.000011 0.000001 -0.035311 -0.004346 0.378969 14 C 0.000387 -0.044862 0.005258 -0.037351 -0.000596 0.325258 15 H -0.000348 0.001137 -0.000153 -0.005480 0.005160 -0.034654 16 H 0.000021 0.001631 -0.000136 0.003785 -0.000212 -0.025240 17 C -0.000595 0.325244 -0.034386 -0.014501 0.000385 -0.044852 18 H 0.005164 -0.034656 -0.002162 0.001434 -0.000347 0.001137 19 H -0.000212 -0.025250 -0.002900 0.000238 0.000021 0.001631 20 C 0.005446 0.357406 -0.035984 -0.027025 0.000721 -0.045737 21 H -0.000176 -0.042624 -0.006586 0.000151 0.000017 0.004986 22 C 0.000722 -0.045726 0.006184 -0.027848 0.005446 0.357402 23 H 0.000017 0.004985 -0.000133 0.002060 -0.000176 -0.042630 13 14 15 16 17 18 1 C -0.000347 -0.000045 -0.000005 0.000002 -0.000046 -0.000005 2 H 0.000111 -0.000111 -0.000003 0.000002 -0.000111 -0.000003 3 H -0.000002 0.000013 0.000000 0.000000 0.000013 0.000000 4 O -0.000061 0.000231 0.000001 0.000001 0.002940 0.000060 5 O 0.000407 0.002938 0.000059 -0.000068 0.000231 0.000001 6 C 0.005130 -0.014508 0.001434 0.000238 -0.037373 -0.005484 7 H -0.000151 0.000387 -0.000348 0.000021 -0.000595 0.005164 8 C 0.000011 -0.044862 0.001137 0.001631 0.325244 -0.034656 9 H 0.000001 0.005258 -0.000153 -0.000136 -0.034386 -0.002162 10 C -0.035311 -0.037351 -0.005480 0.003785 -0.014501 0.001434 11 H -0.004346 -0.000596 0.005160 -0.000212 0.000385 -0.000347 12 C 0.378969 0.325258 -0.034654 -0.025240 -0.044852 0.001137 13 H 0.637777 -0.034381 -0.002159 -0.002900 0.005257 -0.000153 14 C -0.034381 5.010425 0.369000 0.373748 0.352966 -0.033167 15 H -0.002159 0.369000 0.643564 -0.038062 -0.033174 -0.010533 16 H -0.002900 0.373748 -0.038062 0.627427 -0.031919 0.004699 17 C 0.005257 0.352966 -0.033174 -0.031919 5.010463 0.369008 18 H -0.000153 -0.033167 -0.010533 0.004699 0.369008 0.643556 19 H -0.000136 -0.031923 0.004700 -0.012646 0.373739 -0.038062 20 C 0.006186 -0.030729 0.001075 0.002139 -0.033975 0.005171 21 H -0.000133 -0.000014 0.000020 -0.000020 0.002831 -0.000201 22 C -0.035994 -0.033975 0.005171 -0.005093 -0.030730 0.001075 23 H -0.006591 0.002832 -0.000201 0.000664 -0.000013 0.000020 19 20 21 22 23 1 C 0.000002 -0.000780 -0.000171 -0.000780 -0.000171 2 H 0.000002 0.001918 0.000447 0.001918 0.000447 3 H 0.000000 0.000416 -0.000003 0.000416 -0.000003 4 O -0.000068 0.006056 0.000225 -0.001021 -0.000029 5 O 0.000001 -0.001023 -0.000029 0.006054 0.000225 6 C 0.003788 -0.027841 0.002060 -0.027037 0.000151 7 H -0.000212 0.005446 -0.000176 0.000722 0.000017 8 C -0.025250 0.357406 -0.042624 -0.045726 0.004985 9 H -0.002900 -0.035984 -0.006586 0.006184 -0.000133 10 C 0.000238 -0.027025 0.000151 -0.027848 0.002060 11 H 0.000021 0.000721 0.000017 0.005446 -0.000176 12 C 0.001631 -0.045737 0.004986 0.357402 -0.042630 13 H -0.000136 0.006186 -0.000133 -0.035994 -0.006591 14 C -0.031923 -0.030729 -0.000014 -0.033975 0.002832 15 H 0.004700 0.001075 0.000020 0.005171 -0.000201 16 H -0.012646 0.002139 -0.000020 -0.005093 0.000664 17 C 0.373739 -0.033975 0.002831 -0.030730 -0.000013 18 H -0.038062 0.005171 -0.000201 0.001075 0.000020 19 H 0.627459 -0.005096 0.000665 0.002139 -0.000020 20 C -0.005096 4.901928 0.380118 0.652444 -0.045298 21 H 0.000665 0.380118 0.621788 -0.045303 -0.006385 22 C 0.002139 0.652444 -0.045303 4.901996 0.380120 23 H -0.000020 -0.045298 -0.006385 0.380120 0.621791 Mulliken charges: 1 1 C 0.307409 2 H 0.095112 3 H 0.103916 4 O -0.534437 5 O -0.534450 6 C 0.175492 7 H 0.096324 8 C -0.114191 9 H 0.088818 10 C 0.175528 11 H 0.096336 12 C -0.114196 13 H 0.088817 14 C -0.181396 15 H 0.093448 16 H 0.101939 17 C -0.181403 18 H 0.093448 19 H 0.101928 20 C -0.067536 21 H 0.088337 22 C -0.067579 23 H 0.088337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.506437 4 O -0.534437 5 O -0.534450 6 C 0.271817 8 C -0.025373 10 C 0.271864 12 C -0.025379 14 C 0.013991 17 C 0.013972 20 C 0.020800 22 C 0.020759 Electronic spatial extent (au): = 1341.5486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7126 Y= 0.0001 Z= 0.1862 Tot= 1.7227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1037 YY= -66.7318 ZZ= -62.0424 XY= 0.0002 XZ= -2.0840 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1444 YY= -1.7725 ZZ= 2.9169 XY= 0.0002 XZ= -2.0840 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.6766 YYY= 0.0006 ZZZ= -2.0367 XYY= 6.9777 XXY= -0.0022 XXZ= 3.5069 XZZ= -5.4442 YZZ= -0.0006 YYZ= 1.8127 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.5174 YYYY= -450.3913 ZZZZ= -350.7456 XXXY= 0.0125 XXXZ= -5.6013 YYYX= -0.0026 YYYZ= 0.0043 ZZZX= 2.1666 ZZZY= -0.0017 XXYY= -251.5799 XXZZ= -221.5466 YYZZ= -128.1010 XXYZ= -0.0010 YYXZ= 1.1950 ZZXY= -0.0038 N-N= 6.734008533913D+02 E-N=-2.512064890250D+03 KE= 4.958221253833D+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 0.019711578 -0.000002768 -0.022899829 2 1 -0.007553474 -0.000002338 -0.001251907 3 1 0.001256351 0.000005447 0.008170730 4 8 -0.001981245 0.011842294 0.005344056 5 8 -0.001966468 -0.011833166 0.005364889 6 6 -0.013396192 -0.006376150 0.003657859 7 1 0.006795266 0.005584899 0.005018365 8 6 0.001177486 -0.001783237 -0.004323311 9 1 -0.000191843 0.009151019 -0.001306425 10 6 -0.013435609 0.006339247 0.003613261 11 1 0.006833333 -0.005577627 0.005029746 12 6 0.001180420 0.001795005 -0.004306043 13 1 -0.000189304 -0.009153374 -0.001329021 14 6 0.009023679 0.008524062 -0.000887674 15 1 -0.001669422 -0.001020908 0.003409323 16 1 -0.005464843 -0.001451678 -0.003382000 17 6 0.009044528 -0.008532754 -0.000842695 18 1 -0.001664381 0.001032735 0.003396491 19 1 -0.005457920 0.001457477 -0.003394309 20 6 -0.000559756 0.002813033 -0.006429108 21 1 -0.000475759 0.000535847 0.006876993 22 6 -0.000545965 -0.002811616 -0.006429174 23 1 -0.000470460 -0.000535451 0.006899783 ------------------------------------------------------------------- Cartesian Forces: Max 0.022899829 RMS 0.006481391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013628394 RMS 0.002952368 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07751 0.07844 0.07857 0.08367 Eigenvalues --- 0.08526 0.08782 0.09458 0.10154 0.10227 Eigenvalues --- 0.11380 0.11858 0.12318 0.16000 0.16000 Eigenvalues --- 0.16725 0.18435 0.20527 0.23536 0.24174 Eigenvalues --- 0.25531 0.25752 0.27095 0.27427 0.28071 Eigenvalues --- 0.30083 0.32903 0.32904 0.33024 0.33025 Eigenvalues --- 0.33195 0.33197 0.33383 0.33385 0.33784 Eigenvalues --- 0.33881 0.35835 0.36043 0.36212 0.36215 Eigenvalues --- 0.39006 0.39090 0.50954 RFO step: Lambda=-7.61287212D-03 EMin= 3.63882766D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03123476 RMS(Int)= 0.00078699 Iteration 2 RMS(Cart)= 0.00074758 RMS(Int)= 0.00031983 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07697 -0.00273 0.00000 -0.00791 -0.00791 2.06906 R2 2.07531 -0.00327 0.00000 -0.00943 -0.00943 2.06588 R3 2.72105 -0.01363 0.00000 -0.03313 -0.03298 2.68806 R4 2.72102 -0.01363 0.00000 -0.03313 -0.03298 2.68804 R5 2.72892 -0.00586 0.00000 -0.01494 -0.01499 2.71394 R6 2.72898 -0.00587 0.00000 -0.01496 -0.01500 2.71398 R7 2.09007 -0.00673 0.00000 -0.01991 -0.01991 2.07016 R8 2.93536 -0.00291 0.00000 -0.01041 -0.01029 2.92507 R9 2.94558 -0.00420 0.00000 -0.01654 -0.01636 2.92922 R10 2.09221 -0.00919 0.00000 -0.02731 -0.02731 2.06490 R11 2.93749 0.00083 0.00000 0.00434 0.00433 2.94182 R12 2.86180 -0.00018 0.00000 -0.00200 -0.00214 2.85967 R13 2.09010 -0.00674 0.00000 -0.01994 -0.01994 2.07016 R14 2.93530 -0.00291 0.00000 -0.01041 -0.01029 2.92501 R15 2.09222 -0.00920 0.00000 -0.02732 -0.02732 2.06490 R16 2.93758 0.00080 0.00000 0.00423 0.00422 2.94180 R17 2.86180 -0.00017 0.00000 -0.00196 -0.00210 2.85970 R18 2.08384 -0.00370 0.00000 -0.01085 -0.01085 2.07299 R19 2.08708 -0.00653 0.00000 -0.01922 -0.01922 2.06785 R20 2.92252 0.00268 0.00000 0.01328 0.01326 2.93577 R21 2.08381 -0.00370 0.00000 -0.01083 -0.01083 2.07299 R22 2.08710 -0.00653 0.00000 -0.01923 -0.01923 2.06786 R23 2.03752 0.00523 0.00000 0.01416 0.01416 2.05167 R24 2.53485 -0.00497 0.00000 -0.01049 -0.01083 2.52402 R25 2.03747 0.00525 0.00000 0.01420 0.01420 2.05167 A1 2.02499 -0.00730 0.00000 -0.06996 -0.06994 1.95505 A2 1.91527 0.00086 0.00000 0.00876 0.00851 1.92378 A3 1.91527 0.00087 0.00000 0.00878 0.00853 1.92380 A4 1.87270 0.00111 0.00000 0.01762 0.01695 1.88965 A5 1.87277 0.00110 0.00000 0.01753 0.01687 1.88964 A6 1.85487 0.00435 0.00000 0.02528 0.02497 1.87984 A7 1.90014 -0.00066 0.00000 -0.01037 -0.01014 1.89000 A8 1.90016 -0.00066 0.00000 -0.01038 -0.01015 1.89001 A9 1.81367 0.00203 0.00000 0.04295 0.04375 1.85742 A10 1.94882 0.00284 0.00000 0.03608 0.03598 1.98480 A11 1.83186 -0.00142 0.00000 0.00235 0.00212 1.83398 A12 1.95549 -0.00289 0.00000 -0.03980 -0.04129 1.91421 A13 1.99413 -0.00029 0.00000 -0.03028 -0.03162 1.96251 A14 1.91428 0.00010 0.00000 -0.00362 -0.00373 1.91055 A15 1.92712 -0.00052 0.00000 -0.01244 -0.01252 1.91461 A16 1.85038 0.00150 0.00000 0.00715 0.00704 1.85743 A17 1.90142 -0.00123 0.00000 0.00058 0.00065 1.90207 A18 1.94976 -0.00170 0.00000 -0.01094 -0.01092 1.93884 A19 1.95868 0.00058 0.00000 0.00271 0.00261 1.96129 A20 1.87224 0.00145 0.00000 0.01403 0.01403 1.88628 A21 1.83178 -0.00142 0.00000 0.00240 0.00217 1.83396 A22 1.81341 0.00204 0.00000 0.04316 0.04396 1.85737 A23 1.94902 0.00283 0.00000 0.03590 0.03580 1.98482 A24 1.99403 -0.00028 0.00000 -0.03019 -0.03154 1.96249 A25 1.91418 0.00012 0.00000 -0.00355 -0.00366 1.91052 A26 1.95582 -0.00291 0.00000 -0.04002 -0.04151 1.91431 A27 1.92725 -0.00052 0.00000 -0.01250 -0.01257 1.91468 A28 1.85046 0.00150 0.00000 0.00707 0.00696 1.85743 A29 1.90136 -0.00123 0.00000 0.00065 0.00071 1.90207 A30 1.94984 -0.00171 0.00000 -0.01104 -0.01102 1.93883 A31 1.95847 0.00059 0.00000 0.00285 0.00276 1.96123 A32 1.87223 0.00146 0.00000 0.01404 0.01405 1.88628 A33 1.92605 -0.00035 0.00000 -0.01025 -0.01029 1.91576 A34 1.90666 0.00021 0.00000 0.00172 0.00177 1.90843 A35 1.91813 -0.00159 0.00000 -0.01077 -0.01078 1.90735 A36 1.85321 -0.00007 0.00000 0.00484 0.00480 1.85801 A37 1.93421 0.00067 0.00000 0.00219 0.00208 1.93628 A38 1.92454 0.00119 0.00000 0.01294 0.01288 1.93742 A39 1.91813 -0.00160 0.00000 -0.01079 -0.01080 1.90733 A40 1.92601 -0.00034 0.00000 -0.01021 -0.01025 1.91576 A41 1.90652 0.00023 0.00000 0.00187 0.00192 1.90844 A42 1.93438 0.00066 0.00000 0.00203 0.00192 1.93629 A43 1.92454 0.00119 0.00000 0.01294 0.01288 1.93742 A44 1.85323 -0.00008 0.00000 0.00482 0.00478 1.85801 A45 2.07709 0.00464 0.00000 0.03043 0.03041 2.10750 A46 2.00103 -0.00008 0.00000 -0.00597 -0.00593 1.99510 A47 2.20506 -0.00456 0.00000 -0.02446 -0.02448 2.18058 A48 2.00114 -0.00009 0.00000 -0.00603 -0.00600 1.99514 A49 2.07691 0.00466 0.00000 0.03054 0.03052 2.10743 A50 2.20514 -0.00457 0.00000 -0.02451 -0.02453 2.18061 D1 -1.64347 -0.00368 0.00000 -0.04543 -0.04558 -1.68905 D2 2.42549 0.00413 0.00000 0.02423 0.02464 2.45013 D3 0.42628 0.00028 0.00000 -0.01604 -0.01587 0.41041 D4 1.64343 0.00368 0.00000 0.04549 0.04564 1.68907 D5 -2.42549 -0.00413 0.00000 -0.02422 -0.02462 -2.45011 D6 -0.42633 -0.00027 0.00000 0.01611 0.01594 -0.41038 D7 -2.35894 0.00074 0.00000 0.02718 0.02796 -2.33098 D8 1.81315 0.00146 0.00000 0.02957 0.02968 1.84283 D9 -0.25962 0.00070 0.00000 0.01363 0.01338 -0.24624 D10 0.25971 -0.00072 0.00000 -0.01379 -0.01354 0.24617 D11 2.35876 -0.00073 0.00000 -0.02713 -0.02791 2.33085 D12 -1.81299 -0.00148 0.00000 -0.02975 -0.02985 -1.84285 D13 1.07377 0.00045 0.00000 -0.01670 -0.01690 1.05687 D14 -3.09462 -0.00098 0.00000 -0.03251 -0.03275 -3.12736 D15 -1.08472 0.00089 0.00000 -0.01228 -0.01241 -1.09713 D16 -0.95257 -0.00208 0.00000 -0.06838 -0.06780 -1.02037 D17 1.16223 -0.00351 0.00000 -0.08420 -0.08365 1.07858 D18 -3.11106 -0.00164 0.00000 -0.06396 -0.06331 3.10882 D19 3.09681 0.00045 0.00000 0.00526 0.00515 3.10195 D20 -1.07158 -0.00098 0.00000 -0.01055 -0.01070 -1.08228 D21 0.93832 0.00089 0.00000 0.00968 0.00964 0.94796 D22 -0.00005 0.00001 0.00000 0.00009 0.00009 0.00004 D23 -1.97477 -0.00145 0.00000 -0.03850 -0.03827 -2.01304 D24 2.09596 0.00260 0.00000 0.04201 0.04188 2.13784 D25 1.97508 0.00144 0.00000 0.03836 0.03813 2.01320 D26 0.00036 -0.00001 0.00000 -0.00023 -0.00023 0.00012 D27 -2.21209 0.00404 0.00000 0.08028 0.07992 -2.13218 D28 -2.09593 -0.00260 0.00000 -0.04198 -0.04184 -2.13777 D29 2.21253 -0.00405 0.00000 -0.08057 -0.08021 2.13233 D30 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00003 D31 1.07409 -0.00015 0.00000 0.00578 0.00601 1.08010 D32 -1.06439 0.00031 0.00000 0.01726 0.01736 -1.04702 D33 -3.09553 0.00047 0.00000 0.01618 0.01633 -3.07919 D34 -3.10895 -0.00080 0.00000 -0.01104 -0.01091 -3.11986 D35 1.03576 -0.00034 0.00000 0.00044 0.00045 1.03620 D36 -0.99538 -0.00018 0.00000 -0.00064 -0.00059 -0.99597 D37 -0.95561 -0.00016 0.00000 -0.00503 -0.00508 -0.96070 D38 -3.09409 0.00031 0.00000 0.00645 0.00627 -3.08782 D39 1.15796 0.00046 0.00000 0.00537 0.00524 1.16320 D40 2.15238 -0.00091 0.00000 -0.00607 -0.00610 2.14629 D41 -0.98923 -0.00088 0.00000 -0.00862 -0.00865 -0.99788 D42 0.01277 0.00022 0.00000 0.00751 0.00759 0.02036 D43 -3.12885 0.00026 0.00000 0.00496 0.00504 -3.12381 D44 -2.13508 0.00098 0.00000 0.00983 0.00988 -2.12520 D45 1.00649 0.00102 0.00000 0.00728 0.00733 1.01382 D46 -1.07373 -0.00045 0.00000 0.01663 0.01683 -1.05690 D47 3.09443 0.00099 0.00000 0.03264 0.03288 3.12731 D48 1.08454 -0.00088 0.00000 0.01240 0.01253 1.09707 D49 -3.09672 -0.00045 0.00000 -0.00534 -0.00522 -3.10194 D50 1.07144 0.00098 0.00000 0.01068 0.01083 1.08227 D51 -0.93845 -0.00089 0.00000 -0.00957 -0.00952 -0.94798 D52 0.95262 0.00207 0.00000 0.06833 0.06774 1.02036 D53 -1.16240 0.00351 0.00000 0.08434 0.08379 -1.07861 D54 3.11089 0.00164 0.00000 0.06410 0.06344 -3.10886 D55 1.06420 -0.00031 0.00000 -0.01721 -0.01731 1.04689 D56 3.09542 -0.00047 0.00000 -0.01622 -0.01637 3.07906 D57 -1.07410 0.00015 0.00000 -0.00591 -0.00614 -1.08023 D58 -1.03620 0.00035 0.00000 -0.00022 -0.00022 -1.03642 D59 0.99502 0.00018 0.00000 0.00077 0.00072 0.99575 D60 3.10869 0.00080 0.00000 0.01108 0.01095 3.11964 D61 3.09386 -0.00030 0.00000 -0.00635 -0.00617 3.08769 D62 -1.15810 -0.00046 0.00000 -0.00536 -0.00523 -1.16333 D63 0.95556 0.00015 0.00000 0.00495 0.00500 0.96056 D64 0.98950 0.00087 0.00000 0.00836 0.00839 0.99789 D65 -2.15213 0.00090 0.00000 0.00591 0.00594 -2.14619 D66 3.12910 -0.00026 0.00000 -0.00515 -0.00522 3.12388 D67 -0.01253 -0.00022 0.00000 -0.00759 -0.00767 -0.02020 D68 -1.00628 -0.00102 0.00000 -0.00749 -0.00754 -1.01382 D69 2.13528 -0.00099 0.00000 -0.00994 -0.00998 2.12529 D70 -0.00003 0.00001 0.00000 0.00010 0.00010 0.00007 D71 2.13349 -0.00106 0.00000 -0.01874 -0.01872 2.11477 D72 -2.10274 -0.00001 0.00000 -0.00355 -0.00349 -2.10623 D73 -2.13349 0.00107 0.00000 0.01886 0.01885 -2.11464 D74 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D75 2.04699 0.00105 0.00000 0.01521 0.01526 2.06225 D76 2.10286 0.00001 0.00000 0.00357 0.00350 2.10636 D77 -2.04681 -0.00106 0.00000 -0.01527 -0.01532 -2.06212 D78 0.00015 -0.00001 0.00000 -0.00008 -0.00008 0.00007 D79 -0.00012 0.00000 0.00000 0.00014 0.00014 0.00002 D80 3.14151 -0.00004 0.00000 0.00280 0.00271 -3.13897 D81 3.14144 0.00004 0.00000 -0.00262 -0.00253 3.13891 D82 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 Item Value Threshold Converged? Maximum Force 0.013628 0.000450 NO RMS Force 0.002952 0.000300 NO Maximum Displacement 0.170866 0.001800 NO RMS Displacement 0.031288 0.001200 NO Predicted change in Energy=-4.145522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342807 -0.000080 0.292037 2 1 0 -2.196977 -0.000148 1.377183 3 1 0 -3.401856 -0.000087 0.020861 4 8 0 -1.734500 -1.148685 -0.285947 5 8 0 -1.734571 1.148610 -0.285820 6 6 0 -0.435063 -0.775012 -0.770068 7 1 0 -0.348355 -1.193207 -1.778867 8 6 0 0.729274 -1.290846 0.109801 9 1 0 0.708474 -2.382775 0.145128 10 6 0 -0.435106 0.775063 -0.770025 11 1 0 -0.348541 1.193295 -1.778819 12 6 0 0.729218 1.290855 0.109832 13 1 0 0.708450 2.382780 0.145301 14 6 0 2.041557 0.776813 -0.551192 15 1 0 2.120653 1.168861 -1.572667 16 1 0 2.902298 1.169122 -0.001080 17 6 0 2.041628 -0.776732 -0.551159 18 1 0 2.120818 -1.168825 -1.572605 19 1 0 2.902374 -1.168938 -0.000970 20 6 0 0.620673 -0.667869 1.484607 21 1 0 0.552991 -1.289647 2.372048 22 6 0 0.620659 0.667786 1.484620 23 1 0 0.552899 1.289573 2.372050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094902 0.000000 3 H 1.093215 1.814205 0.000000 4 O 1.422462 2.073410 2.047800 0.000000 5 O 1.422447 2.073413 2.047778 2.297295 0.000000 6 C 2.316910 2.883651 3.166691 1.436155 2.371401 7 H 3.112882 3.847265 3.739843 2.037693 3.104013 8 C 3.337210 3.440219 4.328996 2.499402 3.489699 9 H 3.874162 3.954304 4.752626 2.770726 4.315653 10 C 2.316925 2.883686 3.166695 2.371405 1.436176 11 H 3.112825 3.847255 3.739751 3.103936 2.037676 12 C 3.337222 3.440274 4.328997 3.489685 2.499406 13 H 3.874238 3.954413 4.752699 4.315695 2.770811 14 C 4.531804 4.720961 5.528251 4.246941 3.803656 15 H 4.976547 5.358183 5.865481 4.678554 4.064374 16 H 5.381829 5.410121 6.411699 5.191655 4.645649 17 C 4.531825 4.720950 5.528282 3.803660 4.247002 18 H 4.976626 5.358210 5.865578 4.064403 4.678712 19 H 5.381822 5.410061 6.411708 4.645667 5.191670 20 C 3.263492 2.897679 4.332346 2.985446 3.461384 21 H 3.791448 3.196074 4.778269 3.509619 4.271100 22 C 3.263500 2.897716 4.332352 3.461395 2.985424 23 H 3.791408 3.196085 4.778221 4.271095 3.509510 6 7 8 9 10 6 C 0.000000 7 H 1.095482 0.000000 8 C 1.547881 2.176669 0.000000 9 H 2.174893 2.496741 1.092698 0.000000 10 C 1.550075 2.213453 2.529398 3.480979 0.000000 11 H 2.213436 2.386501 3.301444 4.196085 1.095481 12 C 2.529344 3.301350 2.581701 3.673857 1.547850 13 H 3.480973 4.196062 3.673857 4.765554 2.174925 14 C 2.930822 3.331643 2.536575 3.499281 2.486313 15 H 3.309757 3.423139 3.288889 4.190368 2.707622 16 H 3.938145 4.394072 3.284170 4.177345 3.447438 17 C 2.486348 2.718959 1.556745 2.200339 2.930901 18 H 2.707708 2.477892 2.186727 2.533574 3.309922 19 H 3.447489 3.705232 2.179334 2.511562 3.938192 20 C 2.491910 3.444598 1.513270 2.177800 2.877513 21 H 3.333765 4.248744 2.269105 2.485613 3.887413 22 C 2.877470 3.879772 2.395447 3.332847 2.491901 23 H 3.887350 4.920017 3.436196 4.297618 3.333693 11 12 13 14 15 11 H 0.000000 12 C 2.176715 0.000000 13 H 2.496867 1.092699 0.000000 14 C 2.719025 1.556736 2.200320 0.000000 15 H 2.477906 2.186727 2.533640 1.096981 0.000000 16 H 3.705253 2.179311 2.511446 1.094260 1.755236 17 C 3.331826 2.536581 3.499276 1.553545 2.198875 18 H 3.423429 3.288946 4.190452 2.198880 2.337686 19 H 4.394240 3.284123 4.177248 2.197657 2.923461 20 C 3.879853 2.395493 3.332852 2.872368 3.869165 21 H 4.920108 3.436228 4.297591 3.877038 4.905364 22 C 3.444640 1.513288 2.177770 2.485029 3.442101 23 H 4.248715 2.269079 2.485499 3.320297 4.246553 16 17 18 19 20 16 H 0.000000 17 C 2.197655 0.000000 18 H 2.923423 1.096978 0.000000 19 H 2.338060 1.094266 1.755240 0.000000 20 C 3.284450 2.485017 3.442083 2.768424 0.000000 21 H 4.146869 3.320281 4.246524 3.341465 1.085698 22 C 2.768486 2.872313 3.869140 3.284320 1.335655 23 H 3.341546 3.876994 4.905344 4.146750 2.150286 21 22 23 21 H 0.000000 22 C 2.150268 0.000000 23 H 2.579221 1.085699 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 -2.340520 -0.000036 0.302176 2 1 0 -2.188952 -0.000106 1.386536 3 1 0 -3.400988 -0.000027 0.036607 4 8 0 -1.735296 -1.148650 -0.279018 5 8 0 -1.735332 1.148645 -0.278889 6 6 0 -0.438433 -0.774997 -0.770005 7 1 0 -0.357068 -1.193192 -1.779250 8 6 0 0.730535 -1.290848 0.103692 9 1 0 0.709905 -2.382776 0.139128 10 6 0 -0.438452 0.775078 -0.769961 11 1 0 -0.357219 1.193310 -1.779200 12 6 0 0.730518 1.290853 0.103724 13 1 0 0.709954 2.382778 0.139303 14 6 0 2.039334 0.776792 -0.564233 15 1 0 2.113031 1.168838 -1.586112 16 1 0 2.902979 1.169088 -0.018682 17 6 0 2.039382 -0.776753 -0.564201 18 1 0 2.113161 -1.168847 -1.586052 19 1 0 2.903020 -1.168973 -0.018574 20 6 0 0.629217 -0.667870 1.479053 21 1 0 0.566221 -1.289647 2.366840 22 6 0 0.629224 0.667785 1.479067 23 1 0 0.566168 1.289573 2.366843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0397526 1.1594408 1.0571342 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.2330434679 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= 225 RedAO= T EigKep= 8.46D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000001 -0.002793 0.000009 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329173426. 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) = -500.602066266 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 0.007327477 -0.000002535 -0.008433448 2 1 -0.002129992 0.000000520 0.002415799 3 1 -0.002051299 -0.000001741 0.002142302 4 8 0.003073601 0.005361486 0.001013435 5 8 0.003083634 -0.005357566 0.001011991 6 6 -0.005458148 -0.002370674 0.001604999 7 1 0.001231204 0.000483077 -0.000684981 8 6 0.000143669 -0.000457968 0.000827726 9 1 0.000077867 -0.000333833 -0.000033469 10 6 -0.005479338 0.002360550 0.001604695 11 1 0.001239194 -0.000479369 -0.000683022 12 6 0.000149901 0.000459770 0.000840603 13 1 0.000073947 0.000333639 -0.000039254 14 6 0.000768226 0.001097122 -0.000610313 15 1 -0.000572359 -0.000221029 0.000055190 16 1 -0.000715288 -0.000200525 0.000170511 17 6 0.000763805 -0.001099516 -0.000607320 18 1 -0.000571589 0.000221594 0.000052750 19 1 -0.000719310 0.000200744 0.000169263 20 6 -0.000013329 -0.003931976 -0.001303674 21 1 -0.000102552 0.001101610 0.000895525 22 6 -0.000019947 0.003941971 -0.001307132 23 1 -0.000099375 -0.001105351 0.000897826 ------------------------------------------------------------------- Cartesian Forces: Max 0.008433448 RMS 0.002251786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005108817 RMS 0.000919198 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 Update second derivatives using D2CorX and points 1 2 DE= -4.43D-03 DEPred=-4.15D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D-01 9.3770D-01 Trust test= 1.07D+00 RLast= 3.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01314 0.01619 Eigenvalues --- 0.01863 0.01958 0.02892 0.03152 0.03704 Eigenvalues --- 0.04217 0.04485 0.04564 0.04870 0.04896 Eigenvalues --- 0.04933 0.05013 0.05473 0.06578 0.07028 Eigenvalues --- 0.07452 0.07569 0.07729 0.07740 0.08339 Eigenvalues --- 0.08368 0.08819 0.09266 0.09750 0.10085 Eigenvalues --- 0.11657 0.12074 0.12380 0.15447 0.16000 Eigenvalues --- 0.16854 0.18497 0.20620 0.23438 0.24213 Eigenvalues --- 0.25526 0.25748 0.27027 0.27415 0.28048 Eigenvalues --- 0.30101 0.31993 0.32903 0.32980 0.33025 Eigenvalues --- 0.33180 0.33196 0.33358 0.33384 0.33843 Eigenvalues --- 0.34367 0.34822 0.35890 0.36213 0.36233 Eigenvalues --- 0.38987 0.39037 0.51819 RFO step: Lambda=-5.11623828D-04 EMin= 3.65809732D-03 Quartic linear search produced a step of 0.17834. Iteration 1 RMS(Cart)= 0.00746615 RMS(Int)= 0.00008715 Iteration 2 RMS(Cart)= 0.00005349 RMS(Int)= 0.00006764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06906 0.00211 -0.00141 0.00826 0.00685 2.07591 R2 2.06588 0.00145 -0.00168 0.00613 0.00444 2.07032 R3 2.68806 -0.00397 -0.00588 -0.00919 -0.01502 2.67304 R4 2.68804 -0.00396 -0.00588 -0.00917 -0.01501 2.67303 R5 2.71394 -0.00510 -0.00267 -0.01332 -0.01601 2.69793 R6 2.71398 -0.00511 -0.00268 -0.01334 -0.01603 2.69795 R7 2.07016 0.00054 -0.00355 0.00420 0.00065 2.07082 R8 2.92507 -0.00015 -0.00184 0.00081 -0.00101 2.92406 R9 2.92922 0.00013 -0.00292 0.00536 0.00244 2.93166 R10 2.06490 0.00033 -0.00487 0.00430 -0.00057 2.06433 R11 2.94182 -0.00011 0.00077 -0.00114 -0.00037 2.94145 R12 2.85967 -0.00046 -0.00038 -0.00159 -0.00199 2.85767 R13 2.07016 0.00054 -0.00356 0.00421 0.00065 2.07081 R14 2.92501 -0.00015 -0.00184 0.00084 -0.00097 2.92404 R15 2.06490 0.00033 -0.00487 0.00430 -0.00058 2.06433 R16 2.94180 -0.00010 0.00075 -0.00110 -0.00035 2.94146 R17 2.85970 -0.00046 -0.00037 -0.00162 -0.00203 2.85767 R18 2.07299 -0.00017 -0.00194 0.00064 -0.00130 2.07169 R19 2.06785 -0.00055 -0.00343 0.00024 -0.00319 2.06466 R20 2.93577 0.00120 0.00236 0.00297 0.00534 2.94111 R21 2.07299 -0.00017 -0.00193 0.00064 -0.00129 2.07170 R22 2.06786 -0.00055 -0.00343 0.00023 -0.00320 2.06466 R23 2.05167 0.00011 0.00252 -0.00126 0.00127 2.05294 R24 2.52402 0.00260 -0.00193 0.00644 0.00444 2.52846 R25 2.05167 0.00011 0.00253 -0.00127 0.00127 2.05294 A1 1.95505 -0.00248 -0.01247 -0.02006 -0.03252 1.92254 A2 1.92378 0.00048 0.00152 0.00423 0.00565 1.92943 A3 1.92380 0.00048 0.00152 0.00421 0.00564 1.92944 A4 1.88965 0.00061 0.00302 0.00607 0.00890 1.89855 A5 1.88964 0.00061 0.00301 0.00611 0.00892 1.89856 A6 1.87984 0.00041 0.00445 0.00022 0.00459 1.88443 A7 1.89000 0.00044 -0.00181 0.00303 0.00128 1.89127 A8 1.89001 0.00045 -0.00181 0.00302 0.00127 1.89128 A9 1.85742 0.00079 0.00780 0.00744 0.01540 1.87282 A10 1.98480 0.00005 0.00642 -0.00593 0.00048 1.98528 A11 1.83398 -0.00062 0.00038 -0.00247 -0.00214 1.83183 A12 1.91421 -0.00038 -0.00736 0.00018 -0.00748 1.90672 A13 1.96251 -0.00021 -0.00564 -0.00199 -0.00789 1.95462 A14 1.91055 0.00037 -0.00067 0.00257 0.00189 1.91244 A15 1.91461 0.00034 -0.00223 0.00412 0.00187 1.91647 A16 1.85743 -0.00083 0.00126 -0.00808 -0.00685 1.85058 A17 1.90207 -0.00003 0.00012 -0.00140 -0.00127 1.90080 A18 1.93884 0.00018 -0.00195 0.00189 -0.00006 1.93878 A19 1.96129 0.00000 0.00047 0.00285 0.00330 1.96459 A20 1.88628 0.00028 0.00250 -0.00009 0.00240 1.88868 A21 1.83396 -0.00062 0.00039 -0.00246 -0.00213 1.83183 A22 1.85737 0.00079 0.00784 0.00745 0.01545 1.87282 A23 1.98482 0.00004 0.00638 -0.00592 0.00046 1.98528 A24 1.96249 -0.00020 -0.00562 -0.00198 -0.00787 1.95462 A25 1.91052 0.00037 -0.00065 0.00259 0.00192 1.91244 A26 1.91431 -0.00039 -0.00740 0.00012 -0.00758 1.90672 A27 1.91468 0.00034 -0.00224 0.00407 0.00181 1.91649 A28 1.85743 -0.00083 0.00124 -0.00805 -0.00684 1.85059 A29 1.90207 -0.00003 0.00013 -0.00143 -0.00128 1.90079 A30 1.93883 0.00018 -0.00196 0.00191 -0.00005 1.93877 A31 1.96123 0.00000 0.00049 0.00288 0.00335 1.96458 A32 1.88628 0.00028 0.00251 -0.00009 0.00240 1.88868 A33 1.91576 -0.00021 -0.00184 -0.00230 -0.00414 1.91162 A34 1.90843 -0.00026 0.00032 -0.00375 -0.00342 1.90501 A35 1.90735 0.00017 -0.00192 0.00322 0.00129 1.90864 A36 1.85801 0.00030 0.00086 0.00499 0.00583 1.86384 A37 1.93628 -0.00003 0.00037 -0.00144 -0.00109 1.93520 A38 1.93742 0.00001 0.00230 -0.00084 0.00144 1.93887 A39 1.90733 0.00017 -0.00193 0.00323 0.00129 1.90863 A40 1.91576 -0.00021 -0.00183 -0.00228 -0.00412 1.91164 A41 1.90844 -0.00026 0.00034 -0.00380 -0.00344 1.90500 A42 1.93629 -0.00003 0.00034 -0.00142 -0.00110 1.93520 A43 1.93742 0.00001 0.00230 -0.00085 0.00144 1.93886 A44 1.85801 0.00030 0.00085 0.00499 0.00583 1.86384 A45 2.10750 0.00147 0.00542 0.00595 0.01137 2.11888 A46 1.99510 -0.00003 -0.00106 0.00290 0.00185 1.99695 A47 2.18058 -0.00144 -0.00437 -0.00885 -0.01322 2.16736 A48 1.99514 -0.00003 -0.00107 0.00287 0.00180 1.99694 A49 2.10743 0.00147 0.00544 0.00599 0.01143 2.11887 A50 2.18061 -0.00144 -0.00437 -0.00886 -0.01323 2.16738 D1 -1.68905 -0.00113 -0.00813 -0.01020 -0.01839 -1.70744 D2 2.45013 0.00124 0.00439 0.00802 0.01254 2.46267 D3 0.41041 -0.00002 -0.00283 -0.00247 -0.00528 0.40513 D4 1.68907 0.00113 0.00814 0.01020 0.01840 1.70746 D5 -2.45011 -0.00124 -0.00439 -0.00801 -0.01252 -2.46264 D6 -0.41038 0.00002 0.00284 0.00246 0.00528 -0.40510 D7 -2.33098 0.00028 0.00499 0.00159 0.00674 -2.32424 D8 1.84283 0.00019 0.00529 -0.00016 0.00514 1.84797 D9 -0.24624 0.00012 0.00239 0.00164 0.00397 -0.24227 D10 0.24617 -0.00012 -0.00241 -0.00161 -0.00398 0.24220 D11 2.33085 -0.00028 -0.00498 -0.00155 -0.00668 2.32417 D12 -1.84285 -0.00020 -0.00532 0.00014 -0.00519 -1.84804 D13 1.05687 0.00051 -0.00301 0.00591 0.00287 1.05974 D14 -3.12736 0.00043 -0.00584 0.00569 -0.00019 -3.12755 D15 -1.09713 0.00030 -0.00221 0.00061 -0.00161 -1.09874 D16 -1.02037 -0.00026 -0.01209 0.00019 -0.01178 -1.03215 D17 1.07858 -0.00034 -0.01492 -0.00003 -0.01484 1.06375 D18 3.10882 -0.00046 -0.01129 -0.00510 -0.01626 3.09256 D19 3.10195 0.00001 0.00092 0.00085 0.00175 3.10370 D20 -1.08228 -0.00007 -0.00191 0.00064 -0.00131 -1.08359 D21 0.94796 -0.00020 0.00172 -0.00444 -0.00274 0.94522 D22 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00004 D23 -2.01304 -0.00048 -0.00683 -0.00646 -0.01323 -2.02627 D24 2.13784 -0.00011 0.00747 -0.00711 0.00034 2.13818 D25 2.01320 0.00047 0.00680 0.00640 0.01315 2.02635 D26 0.00012 0.00000 -0.00004 -0.00004 -0.00008 0.00004 D27 -2.13218 0.00036 0.01425 -0.00069 0.01348 -2.11869 D28 -2.13777 0.00011 -0.00746 0.00711 -0.00033 -2.13810 D29 2.13233 -0.00037 -0.01430 0.00067 -0.01356 2.11877 D30 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00003 D31 1.08010 -0.00006 0.00107 -0.00019 0.00093 1.08103 D32 -1.04702 -0.00001 0.00310 0.00095 0.00407 -1.04295 D33 -3.07919 -0.00011 0.00291 -0.00158 0.00135 -3.07784 D34 -3.11986 -0.00006 -0.00195 0.00091 -0.00100 -3.12087 D35 1.03620 0.00000 0.00008 0.00205 0.00214 1.03834 D36 -0.99597 -0.00010 -0.00010 -0.00048 -0.00058 -0.99655 D37 -0.96070 0.00026 -0.00091 0.00565 0.00474 -0.95596 D38 -3.08782 0.00032 0.00112 0.00679 0.00788 -3.07994 D39 1.16320 0.00022 0.00093 0.00426 0.00517 1.16836 D40 2.14629 0.00041 -0.00109 0.00272 0.00162 2.14791 D41 -0.99788 0.00044 -0.00154 0.00435 0.00280 -0.99508 D42 0.02036 0.00000 0.00135 -0.00340 -0.00204 0.01832 D43 -3.12381 0.00003 0.00090 -0.00178 -0.00086 -3.12467 D44 -2.12520 -0.00043 0.00176 -0.00759 -0.00583 -2.13103 D45 1.01382 -0.00041 0.00131 -0.00597 -0.00465 1.00917 D46 -1.05690 -0.00051 0.00300 -0.00593 -0.00290 -1.05980 D47 3.12731 -0.00043 0.00586 -0.00573 0.00018 3.12749 D48 1.09707 -0.00030 0.00223 -0.00064 0.00161 1.09867 D49 -3.10194 -0.00001 -0.00093 -0.00090 -0.00181 -3.10375 D50 1.08227 0.00007 0.00193 -0.00070 0.00127 1.08354 D51 -0.94798 0.00019 -0.00170 0.00438 0.00270 -0.94528 D52 1.02036 0.00025 0.01208 -0.00023 0.01174 1.03209 D53 -1.07861 0.00033 0.01494 -0.00003 0.01481 -1.06380 D54 -3.10886 0.00046 0.01131 0.00506 0.01624 -3.09262 D55 1.04689 0.00001 -0.00309 -0.00084 -0.00395 1.04294 D56 3.07906 0.00011 -0.00292 0.00170 -0.00124 3.07781 D57 -1.08023 0.00007 -0.00109 0.00033 -0.00080 -1.08104 D58 -1.03642 0.00000 -0.00004 -0.00192 -0.00196 -1.03838 D59 0.99575 0.00010 0.00013 0.00063 0.00075 0.99649 D60 3.11964 0.00006 0.00195 -0.00074 0.00119 3.12083 D61 3.08769 -0.00031 -0.00110 -0.00670 -0.00777 3.07991 D62 -1.16333 -0.00022 -0.00093 -0.00416 -0.00507 -1.16840 D63 0.96056 -0.00026 0.00089 -0.00553 -0.00463 0.95594 D64 0.99789 -0.00044 0.00150 -0.00427 -0.00278 0.99511 D65 -2.14619 -0.00042 0.00106 -0.00275 -0.00169 -2.14788 D66 3.12388 -0.00003 -0.00093 0.00179 0.00084 3.12471 D67 -0.02020 0.00000 -0.00137 0.00331 0.00193 -0.01827 D68 -1.01382 0.00041 -0.00134 0.00602 0.00467 -1.00914 D69 2.12529 0.00043 -0.00178 0.00754 0.00576 2.13106 D70 0.00007 0.00000 0.00002 -0.00008 -0.00006 0.00001 D71 2.11477 -0.00016 -0.00334 -0.00170 -0.00504 2.10972 D72 -2.10623 0.00020 -0.00062 0.00308 0.00247 -2.10376 D73 -2.11464 0.00017 0.00336 0.00159 0.00495 -2.10969 D74 0.00006 0.00000 0.00001 -0.00004 -0.00003 0.00003 D75 2.06225 0.00037 0.00272 0.00474 0.00748 2.06973 D76 2.10636 -0.00020 0.00062 -0.00317 -0.00256 2.10380 D77 -2.06212 -0.00037 -0.00273 -0.00480 -0.00754 -2.06967 D78 0.00007 0.00000 -0.00002 -0.00002 -0.00003 0.00003 D79 0.00002 0.00000 0.00003 -0.00006 -0.00003 -0.00001 D80 -3.13897 -0.00003 0.00048 -0.00167 -0.00120 -3.14017 D81 3.13891 0.00003 -0.00045 0.00168 0.00123 3.14015 D82 -0.00008 0.00000 0.00001 0.00006 0.00006 -0.00001 Item Value Threshold Converged? Maximum Force 0.005109 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.031107 0.001800 NO RMS Displacement 0.007480 0.001200 NO Predicted change in Energy=-3.689040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333453 -0.000093 0.282106 2 1 0 -2.209207 -0.000160 1.373582 3 1 0 -3.398035 -0.000107 0.023393 4 8 0 -1.726581 -1.144192 -0.286745 5 8 0 -1.726635 1.144094 -0.286610 6 6 0 -0.433494 -0.775678 -0.766747 7 1 0 -0.331974 -1.185998 -1.777771 8 6 0 0.728909 -1.294090 0.113227 9 1 0 0.709147 -2.385782 0.147042 10 6 0 -0.433537 0.775688 -0.766696 11 1 0 -0.332080 1.186078 -1.777696 12 6 0 0.728856 1.294111 0.113263 13 1 0 0.709082 2.385801 0.147121 14 6 0 2.036763 0.778223 -0.554638 15 1 0 2.105085 1.168940 -1.576662 16 1 0 2.897366 1.171366 -0.008269 17 6 0 2.036803 -0.778146 -0.554653 18 1 0 2.105170 -1.168844 -1.576682 19 1 0 2.897408 -1.171251 -0.008263 20 6 0 0.620799 -0.669012 1.485955 21 1 0 0.551552 -1.279355 2.381992 22 6 0 0.620766 0.668993 1.485976 23 1 0 0.551479 1.279320 2.382024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098526 0.000000 3 H 1.095567 1.798978 0.000000 4 O 1.414513 2.073263 2.049115 0.000000 5 O 1.414506 2.073266 2.049116 2.288285 0.000000 6 C 2.304662 2.887143 3.164543 1.427683 2.363952 7 H 3.107311 3.855029 3.748501 2.042018 3.098059 8 C 3.328815 3.448953 4.325983 2.492364 3.483433 9 H 3.868742 3.963885 4.751387 2.768120 4.310581 10 C 2.304669 2.887168 3.164545 2.363949 1.427693 11 H 3.107294 3.855039 3.748471 3.098020 2.042029 12 C 3.328845 3.449023 4.326004 3.483461 2.492357 13 H 3.868815 3.964017 4.751450 4.310631 2.768154 14 C 4.517157 4.727809 5.520593 4.234407 3.790629 15 H 4.951996 5.355731 5.849032 4.657910 4.043133 16 H 5.368249 5.418402 6.403548 5.178826 4.632451 17 C 4.517152 4.727785 5.520593 3.790623 4.234421 18 H 4.952014 5.355719 5.849055 4.043125 4.657971 19 H 5.368224 5.418345 6.403528 4.632446 5.178810 20 C 3.259495 2.910142 4.328689 2.979673 3.455400 21 H 3.790684 3.205467 4.774799 3.511455 4.264350 22 C 3.259507 2.910179 4.328695 3.455462 2.979609 23 H 3.790697 3.205528 4.774801 4.264421 3.511366 6 7 8 9 10 6 C 0.000000 7 H 1.095828 0.000000 8 C 1.547348 2.170951 0.000000 9 H 2.175563 2.495660 1.092394 0.000000 10 C 1.551366 2.209253 2.531704 3.483610 0.000000 11 H 2.209251 2.372076 3.294317 4.188909 1.095826 12 C 2.531700 3.294285 2.588201 3.680101 1.547336 13 H 3.483617 4.188885 3.680101 4.771583 2.175570 14 C 2.926051 3.311365 2.539884 3.502264 2.479387 15 H 3.298770 3.394913 3.288784 4.189970 2.693565 16 H 3.932035 4.372292 3.285642 4.179202 3.438995 17 C 2.479387 2.696936 1.556550 2.199896 2.926079 18 H 2.693583 2.445486 2.183019 2.530029 3.298835 19 H 3.438994 3.682429 2.175371 2.507527 3.932045 20 C 2.489493 3.439035 1.512215 2.178943 2.876320 21 H 3.337449 4.253583 2.275735 2.498804 3.886880 22 C 2.876335 3.873081 2.397881 3.336497 2.489472 23 H 3.886894 4.915504 3.435311 4.295693 3.337415 11 12 13 14 15 11 H 0.000000 12 C 2.170941 0.000000 13 H 2.495651 1.092394 0.000000 14 C 2.696968 1.556552 2.199889 0.000000 15 H 2.445502 2.183007 2.530021 1.096294 0.000000 16 H 3.682446 2.175378 2.507506 1.092574 1.757149 17 C 3.311438 2.539898 3.502269 1.556369 2.200070 18 H 3.395034 3.288814 4.189995 2.200073 2.337784 19 H 4.372355 3.285634 4.179178 2.199928 2.926455 20 C 3.873081 2.397877 3.336488 2.874625 3.867919 21 H 4.915503 3.435301 4.295676 3.881144 4.906990 22 C 3.439019 1.512216 2.178936 2.486180 3.439899 23 H 4.253544 2.275732 2.498785 3.328836 4.254065 16 17 18 19 20 16 H 0.000000 17 C 2.199932 0.000000 18 H 2.926444 1.096295 0.000000 19 H 2.342616 1.092572 1.757152 0.000000 20 C 3.286709 2.486173 3.439903 2.769094 0.000000 21 H 4.149967 3.328823 4.254062 3.350828 1.086368 22 C 2.769126 2.874638 3.867942 3.286693 1.338006 23 H 3.350872 3.881162 4.907016 4.149958 2.145633 21 22 23 21 H 0.000000 22 C 2.145623 0.000000 23 H 2.558675 1.086370 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 -2.332657 0.000000 0.292851 2 1 0 -2.202418 -0.000004 1.383629 3 1 0 -3.398644 -0.000001 0.039990 4 8 0 -1.728950 -1.144151 -0.279253 5 8 0 -1.728940 1.144134 -0.279259 6 6 0 -0.438509 -0.775703 -0.766372 7 1 0 -0.342554 -1.186088 -1.777914 8 6 0 0.728695 -1.294094 0.107236 9 1 0 0.709089 -2.385784 0.141227 10 6 0 -0.438508 0.775663 -0.766417 11 1 0 -0.342594 1.185988 -1.777984 12 6 0 0.728715 1.294107 0.107113 13 1 0 0.709157 2.385800 0.141012 14 6 0 2.032920 0.778141 -0.567930 15 1 0 2.095638 1.168793 -1.590337 16 1 0 2.896521 1.171293 -0.026320 17 6 0 2.032916 -0.778228 -0.567848 18 1 0 2.095658 -1.168990 -1.590214 19 1 0 2.896498 -1.171323 -0.026170 20 6 0 0.628143 -0.668929 1.480499 21 1 0 0.563802 -1.279214 2.376940 22 6 0 0.628147 0.669077 1.480438 23 1 0 0.563800 1.279460 2.376815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0392276 1.1646388 1.0618733 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.2207114243 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= 225 RedAO= T EigKep= 8.40D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000070 0.000005 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329173426. 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) = -500.602454325 A.U. after 9 cycles NFock= 9 Conv=0.95D-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 -0.000273770 -0.000002803 -0.000798303 2 1 -0.000120291 0.000000708 0.000752886 3 1 -0.000705566 0.000000170 -0.000071418 4 8 0.001056591 0.001054969 -0.000161147 5 8 0.001061436 -0.001053441 -0.000163611 6 6 -0.001309417 -0.001210846 0.000423085 7 1 -0.000089382 -0.000151724 -0.000577584 8 6 0.000301043 0.000669062 0.000756347 9 1 -0.000008421 -0.000518429 0.000039743 10 6 -0.001315302 0.001210920 0.000421760 11 1 -0.000090252 0.000152233 -0.000579203 12 6 0.000304175 -0.000669592 0.000762286 13 1 -0.000009956 0.000518554 0.000038335 14 6 -0.000030657 -0.000331003 -0.000021246 15 1 0.000013352 -0.000052706 -0.000210007 16 1 0.000486961 -0.000077719 0.000203656 17 6 -0.000031703 0.000332671 -0.000019463 18 1 0.000012564 0.000052775 -0.000208863 19 1 0.000488413 0.000077279 0.000203567 20 6 0.000155763 -0.001027122 -0.000253444 21 1 -0.000027168 0.000398099 -0.000140811 22 6 0.000157908 0.001028177 -0.000255502 23 1 -0.000026321 -0.000400230 -0.000141064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315302 RMS 0.000539610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868240 RMS 0.000261052 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= -3.88D-04 DEPred=-3.69D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 8.4853D-01 2.6598D-01 Trust test= 1.05D+00 RLast= 8.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01162 0.01276 0.01619 Eigenvalues --- 0.01842 0.01962 0.02905 0.03161 0.03711 Eigenvalues --- 0.04259 0.04477 0.04611 0.04838 0.04892 Eigenvalues --- 0.04941 0.05009 0.05491 0.06534 0.06952 Eigenvalues --- 0.07453 0.07569 0.07741 0.07813 0.08299 Eigenvalues --- 0.08389 0.08807 0.09028 0.09860 0.10128 Eigenvalues --- 0.11740 0.12145 0.12373 0.14926 0.16000 Eigenvalues --- 0.16841 0.18519 0.20568 0.23402 0.24221 Eigenvalues --- 0.25536 0.25613 0.27289 0.27671 0.28063 Eigenvalues --- 0.30089 0.32611 0.32903 0.33025 0.33099 Eigenvalues --- 0.33177 0.33196 0.33356 0.33384 0.33843 Eigenvalues --- 0.34205 0.35498 0.35884 0.36213 0.36435 Eigenvalues --- 0.37886 0.39046 0.51570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.31109716D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06976 -0.06976 Iteration 1 RMS(Cart)= 0.00567074 RMS(Int)= 0.00002251 Iteration 2 RMS(Cart)= 0.00002672 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07591 0.00074 0.00048 0.00218 0.00266 2.07857 R2 2.07032 0.00070 0.00031 0.00206 0.00237 2.07269 R3 2.67304 -0.00008 -0.00105 -0.00054 -0.00159 2.67145 R4 2.67303 -0.00007 -0.00105 -0.00054 -0.00158 2.67145 R5 2.69793 -0.00071 -0.00112 -0.00204 -0.00316 2.69477 R6 2.69795 -0.00072 -0.00112 -0.00205 -0.00317 2.69478 R7 2.07082 0.00058 0.00005 0.00162 0.00167 2.07248 R8 2.92406 0.00087 -0.00007 0.00336 0.00329 2.92735 R9 2.93166 0.00062 0.00017 0.00266 0.00283 2.93448 R10 2.06433 0.00052 -0.00004 0.00135 0.00131 2.06563 R11 2.94145 0.00047 -0.00003 0.00172 0.00169 2.94315 R12 2.85767 -0.00049 -0.00014 -0.00168 -0.00182 2.85585 R13 2.07081 0.00058 0.00005 0.00163 0.00167 2.07248 R14 2.92404 0.00087 -0.00007 0.00337 0.00331 2.92735 R15 2.06433 0.00052 -0.00004 0.00135 0.00131 2.06563 R16 2.94146 0.00047 -0.00002 0.00171 0.00169 2.94315 R17 2.85767 -0.00049 -0.00014 -0.00167 -0.00182 2.85586 R18 2.07169 0.00018 -0.00009 0.00044 0.00035 2.07205 R19 2.06466 0.00046 -0.00022 0.00124 0.00102 2.06568 R20 2.94111 -0.00028 0.00037 -0.00134 -0.00097 2.94014 R21 2.07170 0.00018 -0.00009 0.00044 0.00035 2.07205 R22 2.06466 0.00046 -0.00022 0.00124 0.00102 2.06568 R23 2.05294 -0.00034 0.00009 -0.00083 -0.00074 2.05220 R24 2.52846 0.00035 0.00031 0.00050 0.00081 2.52927 R25 2.05294 -0.00034 0.00009 -0.00083 -0.00074 2.05220 A1 1.92254 -0.00016 -0.00227 -0.00197 -0.00423 1.91830 A2 1.92943 0.00012 0.00039 0.00010 0.00050 1.92993 A3 1.92944 0.00012 0.00039 0.00008 0.00048 1.92993 A4 1.89855 0.00029 0.00062 0.00162 0.00224 1.90079 A5 1.89856 0.00029 0.00062 0.00162 0.00224 1.90080 A6 1.88443 -0.00067 0.00032 -0.00138 -0.00109 1.88334 A7 1.89127 0.00066 0.00009 0.00451 0.00457 1.89584 A8 1.89128 0.00066 0.00009 0.00451 0.00457 1.89585 A9 1.87282 -0.00010 0.00107 -0.00081 0.00026 1.87308 A10 1.98528 0.00046 0.00003 0.00337 0.00341 1.98869 A11 1.83183 -0.00027 -0.00015 -0.00089 -0.00105 1.83078 A12 1.90672 0.00000 -0.00052 0.00021 -0.00032 1.90640 A13 1.95462 0.00007 -0.00055 -0.00092 -0.00147 1.95316 A14 1.91244 -0.00016 0.00013 -0.00099 -0.00085 1.91159 A15 1.91647 -0.00010 0.00013 -0.00034 -0.00021 1.91627 A16 1.85058 0.00011 -0.00048 0.00116 0.00068 1.85126 A17 1.90080 0.00011 -0.00009 0.00048 0.00039 1.90119 A18 1.93878 0.00006 0.00000 -0.00023 -0.00023 1.93855 A19 1.96459 0.00000 0.00023 -0.00041 -0.00018 1.96441 A20 1.88868 -0.00017 0.00017 -0.00056 -0.00039 1.88829 A21 1.83183 -0.00027 -0.00015 -0.00089 -0.00105 1.83078 A22 1.87282 -0.00010 0.00108 -0.00082 0.00026 1.87309 A23 1.98528 0.00046 0.00003 0.00337 0.00340 1.98868 A24 1.95462 0.00007 -0.00055 -0.00092 -0.00146 1.95316 A25 1.91244 -0.00016 0.00013 -0.00099 -0.00085 1.91159 A26 1.90672 0.00000 -0.00053 0.00022 -0.00032 1.90641 A27 1.91649 -0.00010 0.00013 -0.00035 -0.00023 1.91627 A28 1.85059 0.00011 -0.00048 0.00114 0.00066 1.85126 A29 1.90079 0.00011 -0.00009 0.00049 0.00040 1.90119 A30 1.93877 0.00006 0.00000 -0.00022 -0.00023 1.93854 A31 1.96458 0.00001 0.00023 -0.00039 -0.00016 1.96442 A32 1.88868 -0.00017 0.00017 -0.00056 -0.00039 1.88829 A33 1.91162 0.00001 -0.00029 0.00047 0.00018 1.91180 A34 1.90501 0.00016 -0.00024 0.00206 0.00182 1.90683 A35 1.90864 0.00005 0.00009 -0.00007 0.00002 1.90867 A36 1.86384 0.00004 0.00041 0.00064 0.00105 1.86488 A37 1.93520 -0.00004 -0.00008 -0.00102 -0.00109 1.93410 A38 1.93887 -0.00022 0.00010 -0.00200 -0.00190 1.93697 A39 1.90863 0.00005 0.00009 -0.00005 0.00004 1.90867 A40 1.91164 0.00001 -0.00029 0.00046 0.00017 1.91181 A41 1.90500 0.00016 -0.00024 0.00207 0.00183 1.90683 A42 1.93520 -0.00004 -0.00008 -0.00103 -0.00110 1.93410 A43 1.93886 -0.00022 0.00010 -0.00200 -0.00190 1.93696 A44 1.86384 0.00004 0.00041 0.00064 0.00104 1.86488 A45 2.11888 0.00022 0.00079 0.00195 0.00274 2.12162 A46 1.99695 0.00007 0.00013 0.00006 0.00019 1.99714 A47 2.16736 -0.00029 -0.00092 -0.00201 -0.00294 2.16443 A48 1.99694 0.00007 0.00013 0.00007 0.00020 1.99714 A49 2.11887 0.00022 0.00080 0.00196 0.00275 2.12162 A50 2.16738 -0.00030 -0.00092 -0.00203 -0.00295 2.16443 D1 -1.70744 -0.00008 -0.00128 -0.01182 -0.01310 -1.72054 D2 2.46267 -0.00014 0.00087 -0.01049 -0.00961 2.45306 D3 0.40513 -0.00028 -0.00037 -0.01253 -0.01289 0.39224 D4 1.70746 0.00008 0.00128 0.01182 0.01310 1.72056 D5 -2.46264 0.00014 -0.00087 0.01048 0.00960 -2.45304 D6 -0.40510 0.00028 0.00037 0.01252 0.01288 -0.39222 D7 -2.32424 0.00017 0.00047 0.00895 0.00943 -2.31481 D8 1.84797 -0.00005 0.00036 0.00714 0.00750 1.85547 D9 -0.24227 0.00007 0.00028 0.00705 0.00734 -0.23493 D10 0.24220 -0.00007 -0.00028 -0.00703 -0.00732 0.23488 D11 2.32417 -0.00017 -0.00047 -0.00893 -0.00941 2.31476 D12 -1.84804 0.00005 -0.00036 -0.00711 -0.00748 -1.85552 D13 1.05974 0.00012 0.00020 -0.00045 -0.00025 1.05949 D14 -3.12755 0.00020 -0.00001 -0.00023 -0.00024 -3.12779 D15 -1.09874 0.00011 -0.00011 -0.00004 -0.00015 -1.09889 D16 -1.03215 -0.00005 -0.00082 -0.00178 -0.00260 -1.03475 D17 1.06375 0.00002 -0.00103 -0.00156 -0.00259 1.06115 D18 3.09256 -0.00007 -0.00113 -0.00137 -0.00250 3.09006 D19 3.10370 -0.00004 0.00012 -0.00014 -0.00002 3.10368 D20 -1.08359 0.00004 -0.00009 0.00008 -0.00001 -1.08360 D21 0.94522 -0.00005 -0.00019 0.00027 0.00008 0.94530 D22 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D23 -2.02627 0.00024 -0.00092 0.00193 0.00101 -2.02526 D24 2.13818 0.00030 0.00002 0.00294 0.00296 2.14114 D25 2.02635 -0.00024 0.00092 -0.00195 -0.00103 2.02532 D26 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00003 D27 -2.11869 0.00006 0.00094 0.00100 0.00194 -2.11675 D28 -2.13810 -0.00030 -0.00002 -0.00297 -0.00299 -2.14110 D29 2.11877 -0.00006 -0.00095 -0.00103 -0.00198 2.11679 D30 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D31 1.08103 0.00010 0.00006 0.00055 0.00061 1.08164 D32 -1.04295 0.00011 0.00028 0.00156 0.00184 -1.04111 D33 -3.07784 -0.00004 0.00009 -0.00065 -0.00055 -3.07839 D34 -3.12087 0.00008 -0.00007 0.00072 0.00065 -3.12022 D35 1.03834 0.00009 0.00015 0.00173 0.00188 1.04022 D36 -0.99655 -0.00006 -0.00004 -0.00048 -0.00052 -0.99707 D37 -0.95596 0.00001 0.00033 -0.00033 0.00000 -0.95595 D38 -3.07994 0.00002 0.00055 0.00068 0.00123 -3.07870 D39 1.16836 -0.00013 0.00036 -0.00152 -0.00116 1.16720 D40 2.14791 -0.00007 0.00011 -0.00209 -0.00198 2.14593 D41 -0.99508 -0.00008 0.00020 -0.00090 -0.00070 -0.99578 D42 0.01832 -0.00002 -0.00014 -0.00173 -0.00187 0.01644 D43 -3.12467 -0.00003 -0.00006 -0.00053 -0.00059 -3.12526 D44 -2.13103 0.00002 -0.00041 -0.00078 -0.00119 -2.13222 D45 1.00917 0.00001 -0.00032 0.00042 0.00010 1.00926 D46 -1.05980 -0.00012 -0.00020 0.00048 0.00027 -1.05953 D47 3.12749 -0.00020 0.00001 0.00027 0.00028 3.12777 D48 1.09867 -0.00011 0.00011 0.00008 0.00019 1.09886 D49 -3.10375 0.00004 -0.00013 0.00017 0.00004 -3.10371 D50 1.08354 -0.00004 0.00009 -0.00004 0.00005 1.08358 D51 -0.94528 0.00005 0.00019 -0.00023 -0.00004 -0.94532 D52 1.03209 0.00005 0.00082 0.00180 0.00262 1.03471 D53 -1.06380 -0.00002 0.00103 0.00159 0.00263 -1.06118 D54 -3.09262 0.00007 0.00113 0.00140 0.00254 -3.09008 D55 1.04294 -0.00011 -0.00028 -0.00157 -0.00185 1.04109 D56 3.07781 0.00004 -0.00009 0.00064 0.00056 3.07837 D57 -1.08104 -0.00010 -0.00006 -0.00057 -0.00063 -1.08166 D58 -1.03838 -0.00009 -0.00014 -0.00171 -0.00185 -1.04023 D59 0.99649 0.00006 0.00005 0.00050 0.00055 0.99704 D60 3.12083 -0.00008 0.00008 -0.00071 -0.00063 3.12020 D61 3.07991 -0.00002 -0.00054 -0.00069 -0.00123 3.07868 D62 -1.16840 0.00013 -0.00035 0.00153 0.00117 -1.16723 D63 0.95594 -0.00001 -0.00032 0.00031 -0.00001 0.95593 D64 0.99511 0.00008 -0.00019 0.00084 0.00065 0.99576 D65 -2.14788 0.00007 -0.00012 0.00207 0.00195 -2.14593 D66 3.12471 0.00003 0.00006 0.00048 0.00054 3.12525 D67 -0.01827 0.00002 0.00013 0.00170 0.00183 -0.01644 D68 -1.00914 -0.00001 0.00033 -0.00046 -0.00014 -1.00928 D69 2.13106 -0.00002 0.00040 0.00076 0.00116 2.13222 D70 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D71 2.10972 0.00002 -0.00035 -0.00011 -0.00046 2.10927 D72 -2.10376 -0.00009 0.00017 -0.00126 -0.00109 -2.10485 D73 -2.10969 -0.00002 0.00035 0.00012 0.00046 -2.10923 D74 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D75 2.06973 -0.00011 0.00052 -0.00116 -0.00064 2.06909 D76 2.10380 0.00009 -0.00018 0.00126 0.00108 2.10489 D77 -2.06967 0.00011 -0.00053 0.00114 0.00062 -2.06905 D78 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D79 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 D80 -3.14017 0.00001 -0.00008 -0.00124 -0.00132 -3.14148 D81 3.14015 -0.00001 0.00009 0.00127 0.00135 3.14149 D82 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.044654 0.001800 NO RMS Displacement 0.005670 0.001200 NO Predicted change in Energy=-3.142753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341841 -0.000084 0.276963 2 1 0 -2.232837 -0.000128 1.371482 3 1 0 -3.405039 -0.000098 0.007471 4 8 0 -1.727161 -1.143060 -0.283610 5 8 0 -1.727208 1.142963 -0.283512 6 6 0 -0.435078 -0.776435 -0.762793 7 1 0 -0.334139 -1.185602 -1.775298 8 6 0 0.731338 -1.294180 0.115324 9 1 0 0.712203 -2.386560 0.149666 10 6 0 -0.435117 0.776427 -0.762754 11 1 0 -0.334226 1.185653 -1.775241 12 6 0 0.731281 1.294195 0.115367 13 1 0 0.712105 2.386573 0.149740 14 6 0 2.038371 0.777976 -0.555955 15 1 0 2.103888 1.167637 -1.578766 16 1 0 2.901882 1.169375 -0.011853 17 6 0 2.038413 -0.777881 -0.555966 18 1 0 2.103973 -1.167518 -1.578782 19 1 0 2.901936 -1.169238 -0.011853 20 6 0 0.626960 -0.669235 1.487342 21 1 0 0.558790 -1.276720 2.384930 22 6 0 0.626942 0.669198 1.487368 23 1 0 0.558753 1.276647 2.384977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099934 0.000000 3 H 1.096821 1.798496 0.000000 4 O 1.413672 2.073966 2.050943 0.000000 5 O 1.413669 2.073963 2.050945 2.286023 0.000000 6 C 2.306417 2.896502 3.164914 1.426012 2.362921 7 H 3.106138 3.861687 3.743543 2.041434 3.096495 8 C 3.338449 3.469703 4.335423 2.495236 3.484707 9 H 3.877971 3.982606 4.760998 2.772096 4.312296 10 C 2.306420 2.896515 3.164913 2.362919 1.426015 11 H 3.106127 3.861692 3.743522 3.096471 2.041439 12 C 3.338465 3.469740 4.335433 3.484728 2.495224 13 H 3.878002 3.982672 4.761020 4.312322 2.772097 14 C 4.526078 4.750124 5.527527 4.236010 3.793023 15 H 4.956995 5.373529 5.850472 4.657648 4.044204 16 H 5.380305 5.444878 6.414460 5.181626 4.637130 17 C 4.526076 4.750109 5.527529 3.793031 4.236009 18 H 4.957010 5.373526 5.850494 4.044212 4.657681 19 H 5.380291 5.444845 6.414453 4.637141 5.181607 20 C 3.275143 2.939314 4.346813 2.983734 3.458626 21 H 3.806177 3.232637 4.795208 3.516325 4.266291 22 C 3.275162 2.939347 4.346829 3.458676 2.983704 23 H 3.806207 3.232692 4.795234 4.266351 3.516294 6 7 8 9 10 6 C 0.000000 7 H 1.096710 0.000000 8 C 1.549088 2.172897 0.000000 9 H 2.177461 2.498523 1.093087 0.000000 10 C 1.552862 2.210204 2.533585 3.486164 0.000000 11 H 2.210206 2.371255 3.295335 4.190583 1.096711 12 C 2.533587 3.295319 2.588374 3.680963 1.549085 13 H 3.486167 4.190564 3.680963 4.773132 2.177460 14 C 2.928638 3.312286 2.540233 3.502986 2.482118 15 H 3.300238 3.394162 3.288522 4.190057 2.695453 16 H 3.935148 4.373498 3.285809 4.179169 3.442939 17 C 2.482123 2.698520 1.557447 2.201044 2.928649 18 H 2.695471 2.446085 2.184071 2.531920 3.300274 19 H 3.442944 3.685402 2.177908 2.510556 3.935149 20 C 2.490487 3.440228 1.511253 2.178497 2.877652 21 H 3.338595 4.255951 2.276222 2.500337 3.887310 22 C 2.877666 3.874138 2.397551 3.336820 2.490485 23 H 3.887326 4.916078 3.433695 4.294095 3.338594 11 12 13 14 15 11 H 0.000000 12 C 2.172898 0.000000 13 H 2.498513 1.093087 0.000000 14 C 2.698532 1.557446 2.201038 0.000000 15 H 2.446084 2.184067 2.531915 1.096481 0.000000 16 H 3.685403 2.177906 2.510539 1.093111 1.758412 17 C 3.312327 2.540232 3.502981 1.555857 2.198965 18 H 3.394234 3.288534 4.190065 2.198961 2.335155 19 H 4.373533 3.285792 4.179146 2.198508 2.924565 20 C 3.874137 2.397552 3.336823 2.874294 3.867355 21 H 4.916074 3.433696 4.294100 3.880688 4.906434 22 C 3.440230 1.511255 2.178503 2.485786 3.439620 23 H 4.255949 2.276226 2.500347 3.329718 4.255653 16 17 18 19 20 16 H 0.000000 17 C 2.198509 0.000000 18 H 2.924551 1.096480 0.000000 19 H 2.338614 1.093111 1.758413 0.000000 20 C 3.286844 2.485782 3.439618 2.770038 0.000000 21 H 4.149462 3.329714 4.255647 3.353574 1.085978 22 C 2.770053 2.874282 3.867353 3.286809 1.338433 23 H 3.353589 3.880673 4.906428 4.149417 2.144029 21 22 23 21 H 0.000000 22 C 2.144029 0.000000 23 H 2.553367 1.085978 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 -2.341260 0.000004 0.288909 2 1 0 -2.225257 -0.000004 1.382709 3 1 0 -3.406160 0.000011 0.026223 4 8 0 -1.730211 -1.143010 -0.275543 5 8 0 -1.730192 1.143013 -0.275527 6 6 0 -0.441208 -0.776439 -0.762993 7 1 0 -0.346760 -1.185646 -1.776109 8 6 0 0.730785 -1.294186 0.107663 9 1 0 0.711839 -2.386564 0.142166 10 6 0 -0.441203 0.776423 -0.763010 11 1 0 -0.346778 1.185610 -1.776136 12 6 0 0.730803 1.294188 0.107613 13 1 0 0.711878 2.386568 0.142069 14 6 0 2.033557 0.777908 -0.572037 15 1 0 2.092542 1.167530 -1.595259 16 1 0 2.900542 1.169302 -0.033483 17 6 0 2.033555 -0.777949 -0.571992 18 1 0 2.092560 -1.167625 -1.595193 19 1 0 2.900529 -1.169312 -0.033400 20 6 0 0.635203 -0.669189 1.480299 21 1 0 0.572758 -1.276640 2.378326 22 6 0 0.635224 0.669243 1.480276 23 1 0 0.572795 1.276727 2.378282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0405410 1.1615541 1.0592918 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8930468929 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= 225 RedAO= T EigKep= 8.43D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000697 0.000001 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=329173426. 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) = -500.602484929 A.U. after 9 cycles NFock= 9 Conv=0.87D-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 -0.000171092 -0.000001180 0.000249739 2 1 0.000106424 -0.000000002 0.000077775 3 1 0.000048672 0.000000118 -0.000275887 4 8 0.000517642 -0.000187549 0.000134361 5 8 0.000518387 0.000188156 0.000132565 6 6 -0.000258277 -0.000271512 -0.000215825 7 1 -0.000025800 -0.000049139 -0.000075437 8 6 0.000086414 0.000000679 0.000355502 9 1 0.000005500 -0.000101863 -0.000027935 10 6 -0.000260513 0.000272447 -0.000214251 11 1 -0.000025804 0.000048986 -0.000075299 12 6 0.000088329 -0.000001249 0.000356160 13 1 0.000004861 0.000101871 -0.000027300 14 6 -0.000255132 -0.000135775 -0.000057837 15 1 0.000037608 0.000045880 -0.000031450 16 1 0.000025152 0.000068236 0.000049615 17 6 -0.000255809 0.000136008 -0.000058801 18 1 0.000037493 -0.000046374 -0.000031471 19 1 0.000024950 -0.000068539 0.000049820 20 6 -0.000126331 -0.000151783 -0.000085561 21 1 0.000002779 0.000024165 -0.000070631 22 6 -0.000128086 0.000152397 -0.000087135 23 1 0.000002632 -0.000023977 -0.000070717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518387 RMS 0.000162289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416326 RMS 0.000090600 Search for a local minimum. Step number 4 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 4 DE= -3.06D-05 DEPred=-3.14D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 8.4853D-01 1.2084D-01 Trust test= 9.74D-01 RLast= 4.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01080 0.01164 0.01620 Eigenvalues --- 0.01838 0.01965 0.03043 0.03159 0.03712 Eigenvalues --- 0.04264 0.04478 0.04600 0.04828 0.04889 Eigenvalues --- 0.04944 0.05004 0.05549 0.06526 0.06869 Eigenvalues --- 0.07455 0.07564 0.07738 0.07798 0.08217 Eigenvalues --- 0.08374 0.08837 0.09618 0.10128 0.10178 Eigenvalues --- 0.11740 0.12142 0.12404 0.14981 0.16000 Eigenvalues --- 0.16861 0.18520 0.21658 0.23656 0.24230 Eigenvalues --- 0.25339 0.25537 0.27286 0.28065 0.28662 Eigenvalues --- 0.29864 0.32507 0.32903 0.33025 0.33099 Eigenvalues --- 0.33186 0.33196 0.33343 0.33384 0.33730 Eigenvalues --- 0.33908 0.34912 0.35901 0.36213 0.36246 Eigenvalues --- 0.37342 0.39072 0.51389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.05873345D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96965 0.04887 -0.01852 Iteration 1 RMS(Cart)= 0.00119420 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07857 0.00009 0.00005 0.00048 0.00053 2.07910 R2 2.07269 0.00002 0.00001 0.00029 0.00030 2.07300 R3 2.67145 0.00019 -0.00023 0.00036 0.00013 2.67158 R4 2.67145 0.00019 -0.00023 0.00036 0.00013 2.67158 R5 2.69477 -0.00042 -0.00020 -0.00117 -0.00137 2.69340 R6 2.69478 -0.00042 -0.00020 -0.00118 -0.00138 2.69340 R7 2.07248 0.00009 -0.00004 0.00041 0.00037 2.07286 R8 2.92735 -0.00010 -0.00012 0.00031 0.00019 2.92754 R9 2.93448 0.00028 -0.00004 0.00184 0.00180 2.93629 R10 2.06563 0.00010 -0.00005 0.00040 0.00035 2.06598 R11 2.94315 -0.00011 -0.00006 -0.00022 -0.00027 2.94287 R12 2.85585 -0.00013 0.00002 -0.00066 -0.00064 2.85521 R13 2.07248 0.00008 -0.00004 0.00041 0.00037 2.07286 R14 2.92735 -0.00010 -0.00012 0.00031 0.00019 2.92754 R15 2.06563 0.00010 -0.00005 0.00040 0.00035 2.06598 R16 2.94315 -0.00011 -0.00006 -0.00021 -0.00027 2.94288 R17 2.85586 -0.00013 0.00002 -0.00066 -0.00064 2.85521 R18 2.07205 0.00005 -0.00003 0.00018 0.00015 2.07219 R19 2.06568 0.00007 -0.00009 0.00035 0.00026 2.06594 R20 2.94014 0.00008 0.00013 -0.00035 -0.00022 2.93992 R21 2.07205 0.00005 -0.00003 0.00018 0.00015 2.07219 R22 2.06568 0.00007 -0.00009 0.00035 0.00026 2.06594 R23 2.05220 -0.00007 0.00005 -0.00028 -0.00023 2.05197 R24 2.52927 0.00014 0.00006 0.00020 0.00026 2.52953 R25 2.05220 -0.00007 0.00005 -0.00028 -0.00023 2.05197 A1 1.91830 0.00019 -0.00047 0.00135 0.00087 1.91918 A2 1.92993 -0.00005 0.00009 -0.00006 0.00003 1.92996 A3 1.92993 -0.00005 0.00009 -0.00006 0.00003 1.92996 A4 1.90079 -0.00011 0.00010 -0.00089 -0.00080 1.90000 A5 1.90080 -0.00011 0.00010 -0.00090 -0.00080 1.90000 A6 1.88334 0.00012 0.00012 0.00051 0.00062 1.88396 A7 1.89584 -0.00013 -0.00012 0.00088 0.00076 1.89661 A8 1.89585 -0.00013 -0.00012 0.00088 0.00076 1.89661 A9 1.87308 0.00007 0.00028 0.00051 0.00079 1.87387 A10 1.98869 -0.00023 -0.00009 -0.00194 -0.00204 1.98666 A11 1.83078 0.00008 -0.00001 0.00003 0.00002 1.83080 A12 1.90640 0.00010 -0.00013 0.00094 0.00081 1.90722 A13 1.95316 -0.00002 -0.00010 0.00067 0.00057 1.95373 A14 1.91159 0.00000 0.00006 -0.00024 -0.00018 1.91141 A15 1.91627 0.00002 0.00004 -0.00008 -0.00004 1.91623 A16 1.85126 -0.00006 -0.00015 -0.00008 -0.00023 1.85103 A17 1.90119 -0.00006 -0.00004 -0.00079 -0.00082 1.90037 A18 1.93855 0.00003 0.00001 -0.00001 0.00000 1.93855 A19 1.96441 0.00001 0.00007 0.00026 0.00033 1.96474 A20 1.88829 0.00005 0.00006 0.00067 0.00073 1.88902 A21 1.83078 0.00008 -0.00001 0.00003 0.00002 1.83080 A22 1.87309 0.00007 0.00028 0.00051 0.00079 1.87388 A23 1.98868 -0.00023 -0.00009 -0.00194 -0.00203 1.98665 A24 1.95316 -0.00002 -0.00010 0.00067 0.00057 1.95373 A25 1.91159 0.00000 0.00006 -0.00024 -0.00018 1.91141 A26 1.90641 0.00010 -0.00013 0.00095 0.00081 1.90722 A27 1.91627 0.00002 0.00004 -0.00008 -0.00004 1.91622 A28 1.85126 -0.00006 -0.00015 -0.00008 -0.00023 1.85103 A29 1.90119 -0.00006 -0.00004 -0.00079 -0.00082 1.90037 A30 1.93854 0.00003 0.00001 0.00000 0.00000 1.93855 A31 1.96442 0.00001 0.00007 0.00026 0.00032 1.96474 A32 1.88829 0.00005 0.00006 0.00067 0.00073 1.88902 A33 1.91180 0.00000 -0.00008 0.00026 0.00017 1.91198 A34 1.90683 -0.00005 -0.00012 -0.00026 -0.00038 1.90645 A35 1.90867 0.00003 0.00002 0.00022 0.00024 1.90891 A36 1.86488 -0.00001 0.00008 -0.00021 -0.00014 1.86475 A37 1.93410 0.00003 0.00001 0.00016 0.00018 1.93428 A38 1.93697 0.00000 0.00008 -0.00018 -0.00009 1.93687 A39 1.90867 0.00003 0.00002 0.00022 0.00024 1.90891 A40 1.91181 0.00000 -0.00008 0.00025 0.00017 1.91198 A41 1.90683 -0.00005 -0.00012 -0.00026 -0.00038 1.90644 A42 1.93410 0.00003 0.00001 0.00017 0.00018 1.93428 A43 1.93696 0.00000 0.00008 -0.00018 -0.00009 1.93687 A44 1.86488 -0.00001 0.00008 -0.00021 -0.00014 1.86475 A45 2.12162 -0.00003 0.00013 0.00007 0.00020 2.12181 A46 1.99714 0.00003 0.00003 0.00021 0.00023 1.99737 A47 2.16443 0.00001 -0.00016 -0.00027 -0.00043 2.16400 A48 1.99714 0.00003 0.00003 0.00021 0.00023 1.99737 A49 2.12162 -0.00004 0.00013 0.00007 0.00020 2.12182 A50 2.16443 0.00001 -0.00016 -0.00028 -0.00043 2.16400 D1 -1.72054 -0.00002 0.00006 -0.00530 -0.00524 -1.72578 D2 2.45306 -0.00015 0.00052 -0.00635 -0.00583 2.44723 D3 0.39224 -0.00004 0.00029 -0.00508 -0.00479 0.38745 D4 1.72056 0.00002 -0.00006 0.00529 0.00523 1.72579 D5 -2.45304 0.00015 -0.00052 0.00634 0.00582 -2.44722 D6 -0.39222 0.00004 -0.00029 0.00507 0.00478 -0.38744 D7 -2.31481 -0.00002 -0.00016 0.00199 0.00183 -2.31298 D8 1.85547 -0.00004 -0.00013 0.00167 0.00153 1.85701 D9 -0.23493 0.00004 -0.00015 0.00303 0.00288 -0.23205 D10 0.23488 -0.00003 0.00015 -0.00301 -0.00286 0.23202 D11 2.31476 0.00002 0.00016 -0.00198 -0.00182 2.31295 D12 -1.85552 0.00004 0.00013 -0.00165 -0.00151 -1.85704 D13 1.05949 0.00004 0.00006 0.00154 0.00160 1.06109 D14 -3.12779 0.00005 0.00000 0.00144 0.00144 -3.12635 D15 -1.09889 0.00005 -0.00003 0.00179 0.00176 -1.09713 D16 -1.03475 0.00003 -0.00014 0.00149 0.00135 -1.03339 D17 1.06115 0.00005 -0.00020 0.00139 0.00119 1.06235 D18 3.09006 0.00005 -0.00023 0.00174 0.00152 3.09157 D19 3.10368 -0.00001 0.00003 0.00020 0.00023 3.10391 D20 -1.08360 0.00001 -0.00002 0.00009 0.00007 -1.08353 D21 0.94530 0.00001 -0.00005 0.00045 0.00039 0.94569 D22 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D23 -2.02526 -0.00012 -0.00028 -0.00096 -0.00124 -2.02650 D24 2.14114 -0.00023 -0.00008 -0.00243 -0.00252 2.13862 D25 2.02532 0.00012 0.00027 0.00094 0.00122 2.02654 D26 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D27 -2.11675 -0.00011 0.00019 -0.00148 -0.00129 -2.11804 D28 -2.14110 0.00023 0.00008 0.00242 0.00250 -2.13860 D29 2.11679 0.00011 -0.00019 0.00146 0.00127 2.11807 D30 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D31 1.08164 0.00002 0.00000 0.00022 0.00022 1.08186 D32 -1.04111 -0.00004 0.00002 -0.00028 -0.00026 -1.04138 D33 -3.07839 0.00000 0.00004 -0.00002 0.00002 -3.07837 D34 -3.12022 0.00002 -0.00004 0.00007 0.00003 -3.12019 D35 1.04022 -0.00004 -0.00002 -0.00044 -0.00045 1.03976 D36 -0.99707 0.00000 0.00001 -0.00017 -0.00017 -0.99724 D37 -0.95595 0.00009 0.00009 0.00085 0.00094 -0.95501 D38 -3.07870 0.00004 0.00011 0.00034 0.00045 -3.07825 D39 1.16720 0.00007 0.00013 0.00061 0.00074 1.16794 D40 2.14593 0.00001 0.00009 -0.00072 -0.00063 2.14529 D41 -0.99578 -0.00003 0.00007 -0.00076 -0.00069 -0.99646 D42 0.01644 0.00002 0.00002 -0.00024 -0.00022 0.01622 D43 -3.12526 -0.00002 0.00000 -0.00028 -0.00028 -3.12553 D44 -2.13222 -0.00007 -0.00007 -0.00088 -0.00095 -2.13317 D45 1.00926 -0.00010 -0.00009 -0.00091 -0.00100 1.00826 D46 -1.05953 -0.00004 -0.00006 -0.00152 -0.00159 -1.06111 D47 3.12777 -0.00005 -0.00001 -0.00143 -0.00143 3.12634 D48 1.09886 -0.00005 0.00002 -0.00178 -0.00176 1.09711 D49 -3.10371 0.00001 -0.00003 -0.00018 -0.00022 -3.10393 D50 1.08358 -0.00001 0.00002 -0.00009 -0.00006 1.08352 D51 -0.94532 -0.00001 0.00005 -0.00044 -0.00039 -0.94571 D52 1.03471 -0.00003 0.00014 -0.00147 -0.00134 1.03338 D53 -1.06118 -0.00005 0.00019 -0.00138 -0.00118 -1.06236 D54 -3.09008 -0.00005 0.00022 -0.00173 -0.00151 -3.09159 D55 1.04109 0.00004 -0.00002 0.00029 0.00028 1.04137 D56 3.07837 0.00000 -0.00004 0.00003 -0.00001 3.07836 D57 -1.08166 -0.00002 0.00000 -0.00021 -0.00021 -1.08187 D58 -1.04023 0.00004 0.00002 0.00045 0.00047 -1.03977 D59 0.99704 0.00000 0.00000 0.00019 0.00018 0.99723 D60 3.12020 -0.00002 0.00004 -0.00006 -0.00002 3.12018 D61 3.07868 -0.00004 -0.00011 -0.00034 -0.00044 3.07824 D62 -1.16723 -0.00007 -0.00013 -0.00059 -0.00072 -1.16795 D63 0.95593 -0.00009 -0.00009 -0.00084 -0.00092 0.95500 D64 0.99576 0.00003 -0.00007 0.00078 0.00071 0.99646 D65 -2.14593 -0.00001 -0.00009 0.00072 0.00063 -2.14529 D66 3.12525 0.00002 0.00000 0.00029 0.00029 3.12553 D67 -0.01644 -0.00002 -0.00002 0.00023 0.00021 -0.01623 D68 -1.00928 0.00010 0.00009 0.00093 0.00102 -1.00826 D69 2.13222 0.00007 0.00007 0.00088 0.00095 2.13317 D70 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 2.10927 0.00004 -0.00008 0.00056 0.00048 2.10974 D72 -2.10485 0.00005 0.00008 0.00028 0.00036 -2.10449 D73 -2.10923 -0.00004 0.00008 -0.00058 -0.00050 -2.10973 D74 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D75 2.06909 0.00001 0.00016 -0.00028 -0.00012 2.06897 D76 2.10489 -0.00005 -0.00008 -0.00030 -0.00038 2.10450 D77 -2.06905 0.00000 -0.00016 0.00026 0.00010 -2.06895 D78 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D79 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D80 -3.14148 0.00004 0.00002 0.00004 0.00006 -3.14142 D81 3.14149 -0.00004 -0.00002 -0.00005 -0.00007 3.14142 D82 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.005262 0.001800 NO RMS Displacement 0.001195 0.001200 YES Predicted change in Energy=-4.856246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340788 -0.000081 0.278134 2 1 0 -2.234647 -0.000113 1.373216 3 1 0 -3.403189 -0.000098 0.004870 4 8 0 -1.725075 -1.143377 -0.280826 5 8 0 -1.725126 1.143278 -0.280751 6 6 0 -0.434869 -0.776914 -0.763019 7 1 0 -0.335246 -1.186739 -1.775603 8 6 0 0.731705 -1.294430 0.115200 9 1 0 0.712829 -2.387001 0.149450 10 6 0 -0.434909 0.776903 -0.762985 11 1 0 -0.335322 1.186778 -1.775553 12 6 0 0.731645 1.294444 0.115244 13 1 0 0.712717 2.387013 0.149529 14 6 0 2.038340 0.777918 -0.556276 15 1 0 2.104111 1.167793 -1.579072 16 1 0 2.901922 1.169268 -0.011970 17 6 0 2.038379 -0.777820 -0.556297 18 1 0 2.104179 -1.167664 -1.579102 19 1 0 2.901975 -1.169141 -0.011993 20 6 0 0.625938 -0.669303 1.486656 21 1 0 0.556883 -1.276333 2.384335 22 6 0 0.625908 0.669266 1.486680 23 1 0 0.556828 1.276259 2.384381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100214 0.000000 3 H 1.096982 1.799406 0.000000 4 O 1.413741 2.074264 2.050554 0.000000 5 O 1.413740 2.074262 2.050557 2.286655 0.000000 6 C 2.306512 2.899331 3.162913 1.425285 2.363151 7 H 3.106154 3.864048 3.740384 2.041535 3.097633 8 C 3.337978 3.472334 4.334145 2.493075 3.483563 9 H 3.877953 3.985279 4.760232 2.770400 4.311794 10 C 2.306514 2.899339 3.162913 2.363150 1.425286 11 H 3.106148 3.864051 3.740372 3.097619 2.041538 12 C 3.337989 3.472357 4.334152 3.483578 2.493068 13 H 3.877969 3.985315 4.760242 4.311808 2.770396 14 C 4.525294 4.752546 5.525435 4.234447 3.791185 15 H 4.956841 5.376321 5.848349 4.657211 4.043426 16 H 5.379362 5.447066 6.412653 5.179740 4.634920 17 C 4.525291 4.752536 5.525434 3.791188 4.234444 18 H 4.956845 5.376316 5.848357 4.043427 4.657225 19 H 5.379353 5.447046 6.412646 4.634925 5.179727 20 C 3.272590 2.940005 4.344812 2.979262 3.454950 21 H 3.802815 3.231678 4.792995 3.511139 4.262014 22 C 3.272597 2.940020 4.344816 3.454978 2.979238 23 H 3.802827 3.231704 4.793005 4.262047 3.511115 6 7 8 9 10 6 C 0.000000 7 H 1.096908 0.000000 8 C 1.549189 2.173733 0.000000 9 H 2.177657 2.498983 1.093271 0.000000 10 C 1.553817 2.211610 2.534288 3.487137 0.000000 11 H 2.211610 2.373517 3.296951 4.192392 1.096909 12 C 2.534290 3.296942 2.588873 3.681651 1.549188 13 H 3.487138 4.192381 3.681651 4.774014 2.177655 14 C 2.928653 3.313691 2.540236 3.503105 2.481873 15 H 3.300643 3.396013 3.288859 4.190467 2.695443 16 H 3.935209 4.374977 3.285699 4.179142 3.442733 17 C 2.481872 2.699632 1.557302 2.201051 2.928658 18 H 2.695448 2.447400 2.184127 2.531903 3.300660 19 H 3.442733 3.686493 2.177601 2.510300 3.935209 20 C 2.489564 3.440050 1.510914 2.178567 2.877115 21 H 3.337489 4.255468 2.275932 2.500523 3.886522 22 C 2.877121 3.874411 2.397551 3.337140 2.489560 23 H 3.886529 4.916058 3.433396 4.294034 3.337486 11 12 13 14 15 11 H 0.000000 12 C 2.173735 0.000000 13 H 2.498978 1.093271 0.000000 14 C 2.699644 1.557303 2.201051 0.000000 15 H 2.447407 2.184127 2.531903 1.096558 0.000000 16 H 3.686500 2.177602 2.510299 1.093251 1.758497 17 C 3.313712 2.540236 3.503104 1.555738 2.199045 18 H 3.396050 3.288865 4.190472 2.199045 2.335457 19 H 4.374996 3.285691 4.179135 2.198442 2.924651 20 C 3.874411 2.397550 3.337141 2.874526 3.867635 21 H 4.916057 3.433396 4.294036 3.880961 4.906757 22 C 3.440050 1.510914 2.178569 2.486049 3.439832 23 H 4.255466 2.275934 2.500528 3.330269 4.256150 16 17 18 19 20 16 H 0.000000 17 C 2.198443 0.000000 18 H 2.924645 1.096557 0.000000 19 H 2.338409 1.093251 1.758498 0.000000 20 C 3.287297 2.486046 3.439830 2.770583 0.000000 21 H 4.149993 3.330265 4.256145 3.354599 1.085855 22 C 2.770594 2.874524 3.867637 3.287284 1.338569 23 H 3.354610 3.880957 4.906756 4.149976 2.143805 21 22 23 21 H 0.000000 22 C 2.143806 0.000000 23 H 2.552591 1.085855 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 -2.340884 0.000003 0.287085 2 1 0 -2.228963 0.000001 1.381591 3 1 0 -3.404713 0.000006 0.019434 4 8 0 -1.728163 -1.143327 -0.275083 5 8 0 -1.728151 1.143327 -0.275078 6 6 0 -0.440510 -0.776915 -0.764093 7 1 0 -0.346246 -1.186774 -1.777176 8 6 0 0.730670 -1.294436 0.107970 9 1 0 0.711945 -2.387005 0.142353 10 6 0 -0.440508 0.776902 -0.764107 11 1 0 -0.346258 1.186743 -1.777199 12 6 0 0.730681 1.294438 0.107934 13 1 0 0.711964 2.387008 0.142284 14 6 0 2.033798 0.777856 -0.570460 15 1 0 2.094178 1.167697 -1.593601 16 1 0 2.900252 1.169199 -0.030733 17 6 0 2.033794 -0.777883 -0.570433 18 1 0 2.094182 -1.167760 -1.593559 19 1 0 2.900242 -1.169210 -0.030683 20 6 0 0.632163 -0.669264 1.479946 21 1 0 0.567833 -1.276264 2.377997 22 6 0 0.632170 0.669305 1.479928 23 1 0 0.567847 1.276328 2.377963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404715 1.1625848 1.0598820 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9858878553 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= 225 RedAO= T EigKep= 8.42D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000422 -0.000001 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602490928 A.U. after 7 cycles NFock= 7 Conv=0.66D-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 -0.000393775 -0.000000482 0.000179956 2 1 0.000073654 -0.000000079 -0.000121437 3 1 0.000069269 0.000000138 -0.000082404 4 8 0.000130456 -0.000111219 0.000135257 5 8 0.000130468 0.000111477 0.000134275 6 6 0.000013804 0.000029722 -0.000157386 7 1 -0.000002045 0.000038138 0.000017779 8 6 0.000076962 -0.000024683 0.000013027 9 1 -0.000004460 0.000019532 -0.000018093 10 6 0.000013149 -0.000029281 -0.000156696 11 1 -0.000002023 -0.000038198 0.000017956 12 6 0.000077190 0.000024506 0.000012526 13 1 -0.000004440 -0.000019514 -0.000017794 14 6 -0.000059456 -0.000031207 0.000036345 15 1 0.000009804 0.000025301 0.000016291 16 1 -0.000006957 0.000022421 -0.000015846 17 6 -0.000059154 0.000031273 0.000036120 18 1 0.000009797 -0.000025418 0.000016193 19 1 -0.000007013 -0.000022453 -0.000015919 20 6 -0.000020912 0.000077251 -0.000001156 21 1 -0.000011878 -0.000038640 -0.000013785 22 6 -0.000020450 -0.000077485 -0.000001414 23 1 -0.000011990 0.000038903 -0.000013794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393775 RMS 0.000077642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124389 RMS 0.000030006 Search for a local minimum. Step number 5 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 4 5 DE= -6.00D-06 DEPred=-4.86D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 8.4853D-01 5.0276D-02 Trust test= 1.24D+00 RLast= 1.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00771 0.01163 0.01620 Eigenvalues --- 0.01837 0.01962 0.02954 0.03160 0.03711 Eigenvalues --- 0.04262 0.04476 0.04608 0.04849 0.04894 Eigenvalues --- 0.04943 0.05015 0.05462 0.06527 0.06698 Eigenvalues --- 0.07444 0.07565 0.07740 0.07885 0.08381 Eigenvalues --- 0.08463 0.08778 0.09181 0.10136 0.10308 Eigenvalues --- 0.11742 0.12146 0.12533 0.15230 0.16000 Eigenvalues --- 0.16848 0.18524 0.21786 0.23980 0.24228 Eigenvalues --- 0.25537 0.25878 0.27247 0.28066 0.28762 Eigenvalues --- 0.29963 0.32769 0.32903 0.33025 0.33099 Eigenvalues --- 0.33193 0.33196 0.33359 0.33384 0.33870 Eigenvalues --- 0.34588 0.35549 0.35912 0.36213 0.36975 Eigenvalues --- 0.39082 0.39341 0.52080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.71162998D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35694 -0.31920 -0.05873 0.02098 Iteration 1 RMS(Cart)= 0.00108474 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07910 -0.00011 0.00015 -0.00035 -0.00021 2.07889 R2 2.07300 -0.00005 0.00010 -0.00011 -0.00001 2.07299 R3 2.67158 0.00012 0.00030 0.00009 0.00039 2.67198 R4 2.67158 0.00012 0.00030 0.00010 0.00040 2.67198 R5 2.69340 0.00004 -0.00027 0.00001 -0.00027 2.69313 R6 2.69340 0.00004 -0.00027 0.00001 -0.00027 2.69313 R7 2.07286 -0.00003 0.00018 -0.00015 0.00003 2.07289 R8 2.92754 0.00000 0.00021 -0.00002 0.00019 2.92773 R9 2.93629 -0.00005 0.00070 -0.00044 0.00026 2.93655 R10 2.06598 -0.00002 0.00019 -0.00012 0.00007 2.06605 R11 2.94287 -0.00006 -0.00003 -0.00032 -0.00034 2.94253 R12 2.85521 -0.00001 -0.00026 0.00005 -0.00021 2.85501 R13 2.07286 -0.00003 0.00018 -0.00015 0.00003 2.07289 R14 2.92754 0.00000 0.00021 -0.00002 0.00019 2.92773 R15 2.06598 -0.00002 0.00019 -0.00012 0.00007 2.06605 R16 2.94288 -0.00006 -0.00003 -0.00032 -0.00034 2.94253 R17 2.85521 -0.00001 -0.00026 0.00005 -0.00021 2.85500 R18 2.07219 0.00000 0.00009 -0.00006 0.00003 2.07222 R19 2.06594 -0.00001 0.00020 -0.00012 0.00008 2.06602 R20 2.93992 0.00001 -0.00023 0.00007 -0.00016 2.93976 R21 2.07219 0.00000 0.00009 -0.00006 0.00003 2.07222 R22 2.06594 -0.00001 0.00020 -0.00012 0.00008 2.06602 R23 2.05197 0.00001 -0.00014 0.00009 -0.00004 2.05192 R24 2.52953 -0.00003 0.00003 0.00003 0.00006 2.52959 R25 2.05197 0.00001 -0.00014 0.00009 -0.00004 2.05192 A1 1.91918 0.00009 0.00083 0.00025 0.00109 1.92026 A2 1.92996 -0.00003 -0.00009 -0.00057 -0.00065 1.92931 A3 1.92996 -0.00003 -0.00009 -0.00057 -0.00065 1.92931 A4 1.90000 0.00002 -0.00039 0.00042 0.00003 1.90003 A5 1.90000 0.00002 -0.00039 0.00041 0.00003 1.90003 A6 1.88396 -0.00005 0.00009 0.00008 0.00016 1.88412 A7 1.89661 0.00001 0.00042 0.00059 0.00100 1.89761 A8 1.89661 0.00001 0.00042 0.00059 0.00100 1.89761 A9 1.87387 0.00002 -0.00003 0.00058 0.00054 1.87442 A10 1.98666 -0.00006 -0.00061 -0.00046 -0.00107 1.98559 A11 1.83080 0.00003 0.00001 0.00014 0.00015 1.83095 A12 1.90722 0.00003 0.00044 0.00003 0.00047 1.90768 A13 1.95373 -0.00002 0.00031 -0.00035 -0.00004 1.95369 A14 1.91141 0.00000 -0.00014 0.00006 -0.00007 1.91134 A15 1.91623 0.00000 -0.00006 -0.00013 -0.00019 1.91604 A16 1.85103 0.00002 0.00009 0.00013 0.00022 1.85125 A17 1.90037 -0.00003 -0.00025 -0.00030 -0.00055 1.89982 A18 1.93855 0.00000 -0.00001 -0.00002 -0.00003 1.93852 A19 1.96474 0.00001 0.00004 0.00016 0.00020 1.96494 A20 1.88902 0.00001 0.00019 0.00015 0.00034 1.88936 A21 1.83080 0.00003 0.00001 0.00014 0.00015 1.83095 A22 1.87388 0.00002 -0.00003 0.00057 0.00054 1.87442 A23 1.98665 -0.00006 -0.00061 -0.00046 -0.00106 1.98558 A24 1.95373 -0.00002 0.00031 -0.00035 -0.00004 1.95369 A25 1.91141 0.00000 -0.00014 0.00006 -0.00007 1.91134 A26 1.90722 0.00003 0.00044 0.00003 0.00046 1.90768 A27 1.91622 0.00000 -0.00006 -0.00013 -0.00019 1.91604 A28 1.85103 0.00002 0.00009 0.00013 0.00022 1.85125 A29 1.90037 -0.00003 -0.00025 -0.00030 -0.00055 1.89982 A30 1.93855 0.00000 -0.00001 -0.00002 -0.00003 1.93852 A31 1.96474 0.00001 0.00004 0.00016 0.00020 1.96494 A32 1.88902 0.00001 0.00019 0.00014 0.00034 1.88936 A33 1.91198 -0.00001 0.00016 -0.00025 -0.00010 1.91188 A34 1.90645 -0.00001 0.00001 -0.00010 -0.00009 1.90635 A35 1.90891 0.00000 0.00006 0.00001 0.00007 1.90897 A36 1.86475 -0.00001 -0.00013 -0.00014 -0.00027 1.86448 A37 1.93428 0.00001 0.00004 0.00019 0.00024 1.93452 A38 1.93687 0.00002 -0.00013 0.00028 0.00014 1.93702 A39 1.90891 0.00000 0.00006 0.00001 0.00007 1.90898 A40 1.91198 -0.00001 0.00015 -0.00025 -0.00010 1.91188 A41 1.90644 -0.00001 0.00000 -0.00010 -0.00010 1.90635 A42 1.93428 0.00001 0.00005 0.00019 0.00024 1.93452 A43 1.93687 0.00002 -0.00013 0.00028 0.00015 1.93702 A44 1.86475 -0.00001 -0.00013 -0.00014 -0.00027 1.86448 A45 2.12181 -0.00004 -0.00007 -0.00009 -0.00016 2.12165 A46 1.99737 0.00000 0.00005 -0.00003 0.00002 1.99739 A47 2.16400 0.00004 0.00001 0.00013 0.00014 2.16414 A48 1.99737 0.00000 0.00005 -0.00003 0.00002 1.99739 A49 2.12182 -0.00004 -0.00007 -0.00010 -0.00016 2.12166 A50 2.16400 0.00004 0.00001 0.00013 0.00014 2.16414 D1 -1.72578 0.00003 -0.00198 -0.00244 -0.00442 -1.73020 D2 2.44723 -0.00007 -0.00271 -0.00267 -0.00538 2.44186 D3 0.38745 -0.00007 -0.00208 -0.00344 -0.00552 0.38193 D4 1.72579 -0.00003 0.00198 0.00244 0.00441 1.73021 D5 -2.44722 0.00007 0.00270 0.00267 0.00537 -2.44185 D6 -0.38744 0.00007 0.00208 0.00343 0.00551 -0.38193 D7 -2.31298 0.00003 0.00087 0.00206 0.00293 -2.31005 D8 1.85701 0.00002 0.00072 0.00191 0.00263 1.85964 D9 -0.23205 0.00003 0.00122 0.00200 0.00322 -0.22883 D10 0.23202 -0.00003 -0.00121 -0.00199 -0.00320 0.22882 D11 2.31295 -0.00003 -0.00086 -0.00205 -0.00291 2.31003 D12 -1.85704 -0.00002 -0.00071 -0.00190 -0.00262 -1.85965 D13 1.06109 0.00001 0.00050 0.00020 0.00070 1.06180 D14 -3.12635 0.00001 0.00051 0.00019 0.00070 -3.12566 D15 -1.09713 0.00002 0.00066 0.00028 0.00094 -1.09619 D16 -1.03339 0.00000 0.00063 -0.00025 0.00038 -1.03301 D17 1.06235 0.00000 0.00064 -0.00026 0.00037 1.06272 D18 3.09157 0.00001 0.00079 -0.00017 0.00061 3.09219 D19 3.10391 0.00000 0.00005 0.00013 0.00017 3.10409 D20 -1.08353 0.00001 0.00005 0.00011 0.00016 -1.08337 D21 0.94569 0.00002 0.00020 0.00020 0.00040 0.94610 D22 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D23 -2.02650 -0.00003 -0.00013 -0.00059 -0.00072 -2.02722 D24 2.13862 -0.00005 -0.00079 -0.00044 -0.00123 2.13739 D25 2.02654 0.00003 0.00012 0.00058 0.00070 2.02724 D26 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D27 -2.11804 -0.00002 -0.00067 0.00015 -0.00052 -2.11856 D28 -2.13860 0.00005 0.00079 0.00043 0.00122 -2.13738 D29 2.11807 0.00002 0.00066 -0.00016 0.00051 2.11857 D30 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D31 1.08186 -0.00001 0.00008 -0.00015 -0.00007 1.08179 D32 -1.04138 -0.00002 -0.00011 -0.00023 -0.00034 -1.04172 D33 -3.07837 0.00000 -0.00004 0.00014 0.00009 -3.07828 D34 -3.12019 -0.00001 0.00006 -0.00023 -0.00018 -3.12036 D35 1.03976 -0.00002 -0.00014 -0.00031 -0.00045 1.03931 D36 -0.99724 0.00001 -0.00007 0.00005 -0.00002 -0.99725 D37 -0.95501 0.00001 0.00024 0.00006 0.00030 -0.95472 D38 -3.07825 0.00000 0.00004 -0.00002 0.00002 -3.07823 D39 1.16794 0.00002 0.00011 0.00035 0.00046 1.16839 D40 2.14529 -0.00002 -0.00034 -0.00073 -0.00106 2.14423 D41 -0.99646 -0.00002 -0.00033 -0.00017 -0.00050 -0.99697 D42 0.01622 0.00000 -0.00011 -0.00046 -0.00057 0.01565 D43 -3.12553 0.00000 -0.00010 0.00009 -0.00001 -3.12555 D44 -2.13317 -0.00001 -0.00026 -0.00065 -0.00091 -2.13408 D45 1.00826 -0.00001 -0.00026 -0.00009 -0.00035 1.00791 D46 -1.06111 -0.00001 -0.00050 -0.00020 -0.00069 -1.06181 D47 3.12634 -0.00001 -0.00050 -0.00018 -0.00069 3.12565 D48 1.09711 -0.00002 -0.00065 -0.00027 -0.00093 1.09618 D49 -3.10393 0.00000 -0.00004 -0.00013 -0.00017 -3.10409 D50 1.08352 -0.00001 -0.00005 -0.00011 -0.00016 1.08336 D51 -0.94571 -0.00002 -0.00020 -0.00020 -0.00040 -0.94611 D52 1.03338 0.00000 -0.00062 0.00025 -0.00037 1.03301 D53 -1.06236 0.00000 -0.00063 0.00027 -0.00037 -1.06273 D54 -3.09159 -0.00001 -0.00078 0.00018 -0.00061 -3.09219 D55 1.04137 0.00002 0.00011 0.00023 0.00035 1.04171 D56 3.07836 0.00000 0.00005 -0.00013 -0.00009 3.07828 D57 -1.08187 0.00001 -0.00008 0.00015 0.00007 -1.08180 D58 -1.03977 0.00002 0.00014 0.00032 0.00045 -1.03931 D59 0.99723 -0.00001 0.00007 -0.00005 0.00002 0.99725 D60 3.12018 0.00001 -0.00005 0.00023 0.00018 3.12036 D61 3.07824 0.00000 -0.00004 0.00003 -0.00001 3.07823 D62 -1.16795 -0.00002 -0.00011 -0.00034 -0.00045 -1.16840 D63 0.95500 -0.00001 -0.00023 -0.00005 -0.00029 0.95472 D64 0.99646 0.00002 0.00034 0.00017 0.00050 0.99697 D65 -2.14529 0.00002 0.00034 0.00073 0.00106 -2.14423 D66 3.12553 0.00000 0.00010 -0.00010 0.00001 3.12554 D67 -0.01623 0.00000 0.00010 0.00047 0.00057 -0.01566 D68 -1.00826 0.00001 0.00026 0.00009 0.00035 -1.00791 D69 2.13317 0.00001 0.00026 0.00065 0.00091 2.13408 D70 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D71 2.10974 0.00000 0.00026 -0.00019 0.00007 2.10981 D72 -2.10449 0.00000 0.00004 -0.00006 -0.00002 -2.10451 D73 -2.10973 0.00000 -0.00026 0.00019 -0.00008 -2.10980 D74 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D75 2.06897 0.00000 -0.00022 0.00013 -0.00010 2.06887 D76 2.10450 0.00000 -0.00004 0.00005 0.00001 2.10452 D77 -2.06895 0.00000 0.00022 -0.00013 0.00009 -2.06886 D78 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -3.14142 0.00000 0.00000 -0.00057 -0.00058 3.14119 D81 3.14142 0.00000 0.00000 0.00058 0.00058 -3.14118 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007249 0.001800 NO RMS Displacement 0.001084 0.001200 YES Predicted change in Energy=-1.312969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341799 -0.000079 0.278409 2 1 0 -2.238483 -0.000104 1.373649 3 1 0 -3.403191 -0.000099 0.001261 4 8 0 -1.723947 -1.143612 -0.278229 5 8 0 -1.724002 1.143512 -0.278171 6 6 0 -0.434752 -0.776984 -0.762581 7 1 0 -0.336151 -1.186780 -1.775297 8 6 0 0.732364 -1.294426 0.115138 9 1 0 0.713506 -2.387039 0.149183 10 6 0 -0.434793 0.776970 -0.762550 11 1 0 -0.336221 1.186812 -1.775250 12 6 0 0.732302 1.294440 0.115184 13 1 0 0.713389 2.387050 0.149267 14 6 0 2.038658 0.777878 -0.556549 15 1 0 2.104261 1.168004 -1.579276 16 1 0 2.902360 1.169387 -0.012467 17 6 0 2.038696 -0.777778 -0.556574 18 1 0 2.104322 -1.167869 -1.579314 19 1 0 2.902414 -1.169264 -0.012502 20 6 0 0.626238 -0.669321 1.486454 21 1 0 0.556435 -1.276464 2.383970 22 6 0 0.626207 0.669281 1.486478 23 1 0 0.556376 1.276389 2.384015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100103 0.000000 3 H 1.096979 1.799998 0.000000 4 O 1.413950 2.073900 2.050755 0.000000 5 O 1.413951 2.073900 2.050757 2.287124 0.000000 6 C 2.307394 2.901804 3.162061 1.425144 2.363286 7 H 3.106218 3.865609 3.737793 2.041825 3.098028 8 C 3.339532 3.476357 4.334866 2.492177 3.483098 9 H 3.879326 3.988862 4.760941 2.769471 4.311481 10 C 2.307395 2.901808 3.162061 2.363286 1.425144 11 H 3.106214 3.865609 3.737787 3.098020 2.041826 12 C 3.339539 3.476369 4.334871 3.483106 2.492175 13 H 3.879335 3.988880 4.760947 4.311488 2.769470 14 C 4.526674 4.756559 5.525406 4.234002 3.790619 15 H 4.958111 5.379932 5.847614 4.657410 4.043398 16 H 5.380842 5.451357 6.413100 5.179122 4.634057 17 C 4.526671 4.756553 5.525404 3.790618 4.234000 18 H 4.958110 5.379927 5.847614 4.043395 4.657415 19 H 5.380836 5.451346 6.413095 4.634057 5.179115 20 C 3.273608 2.944012 4.346258 2.976983 3.453099 21 H 3.802935 3.234411 4.794272 3.507862 4.259539 22 C 3.273612 2.944021 4.346261 3.453114 2.976972 23 H 3.802943 3.234426 4.794279 4.259557 3.507851 6 7 8 9 10 6 C 0.000000 7 H 1.096927 0.000000 8 C 1.549290 2.174180 0.000000 9 H 2.177634 2.499205 1.093305 0.000000 10 C 1.553954 2.211719 2.534418 3.487234 0.000000 11 H 2.211718 2.373591 3.297269 4.192586 1.096927 12 C 2.534419 3.297265 2.588866 3.681683 1.549291 13 H 3.487234 4.192581 3.681683 4.774089 2.177634 14 C 2.928788 3.314354 2.540081 3.502967 2.482015 15 H 3.300993 3.396917 3.288876 4.190477 2.695690 16 H 3.935397 4.375734 3.285657 4.179160 3.442848 17 C 2.482012 2.700456 1.557121 2.200895 2.928791 18 H 2.695689 2.448403 2.183907 2.531490 3.301001 19 H 3.442845 3.687284 2.177401 2.510067 3.935397 20 C 2.489067 3.439910 1.510804 2.178639 2.876728 21 H 3.336573 4.254910 2.275714 2.500465 3.885835 22 C 2.876731 3.874309 2.397496 3.337225 2.489065 23 H 3.885839 4.915657 3.433347 4.294167 3.336571 11 12 13 14 15 11 H 0.000000 12 C 2.174182 0.000000 13 H 2.499204 1.093305 0.000000 14 C 2.700465 1.557121 2.200897 0.000000 15 H 2.448411 2.183907 2.531492 1.096573 0.000000 16 H 3.687291 2.177403 2.510070 1.093291 1.758367 17 C 3.314365 2.540080 3.502968 1.555656 2.199156 18 H 3.396934 3.288878 4.190481 2.199156 2.335873 19 H 4.375744 3.285654 4.179158 2.198504 2.924833 20 C 3.874309 2.397496 3.337224 2.874573 3.867688 21 H 4.915656 3.433346 4.294167 3.881231 4.906986 22 C 3.439909 1.510803 2.178638 2.486115 3.439798 23 H 4.254908 2.275714 2.500464 3.330554 4.256215 16 17 18 19 20 16 H 0.000000 17 C 2.198504 0.000000 18 H 2.924831 1.096573 0.000000 19 H 2.338651 1.093291 1.758367 0.000000 20 C 3.287604 2.486114 3.439798 2.770882 0.000000 21 H 4.150718 3.330554 4.256215 3.355322 1.085832 22 C 2.770886 2.874572 3.867689 3.287598 1.338602 23 H 3.355326 3.881229 4.906985 4.150711 2.143894 21 22 23 21 H 0.000000 22 C 2.143895 0.000000 23 H 2.552853 1.085832 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 -2.342401 0.000002 0.285254 2 1 0 -2.234082 0.000003 1.380011 3 1 0 -3.405047 0.000003 0.012958 4 8 0 -1.727128 -1.143562 -0.274172 5 8 0 -1.727122 1.143562 -0.274172 6 6 0 -0.440150 -0.776981 -0.764418 7 1 0 -0.346188 -1.186806 -1.777563 8 6 0 0.730950 -1.294432 0.107973 9 1 0 0.712219 -2.387043 0.142132 10 6 0 -0.440149 0.776973 -0.764426 11 1 0 -0.346194 1.186786 -1.777577 12 6 0 0.730958 1.294434 0.107952 13 1 0 0.712230 2.387045 0.142093 14 6 0 2.034217 0.777819 -0.569728 15 1 0 2.095158 1.167918 -1.592754 16 1 0 2.900406 1.169320 -0.029608 17 6 0 2.034213 -0.777836 -0.569714 18 1 0 2.095156 -1.167955 -1.592732 19 1 0 2.900398 -1.169331 -0.029582 20 6 0 0.631108 -0.669288 1.479744 21 1 0 0.565390 -1.276407 2.377585 22 6 0 0.631112 0.669313 1.479733 23 1 0 0.565399 1.276447 2.377564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0408022 1.1627154 1.0598069 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9927147900 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000213 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602492634 A.U. after 7 cycles NFock= 7 Conv=0.57D-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 0.000009318 0.000000030 -0.000002356 2 1 -0.000022698 -0.000000037 -0.000053127 3 1 0.000041134 0.000000084 -0.000009291 4 8 -0.000051675 -0.000083260 0.000068754 5 8 -0.000051800 0.000083144 0.000068608 6 6 0.000033642 0.000146903 -0.000033112 7 1 0.000003169 0.000026199 0.000023448 8 6 0.000013840 -0.000035518 -0.000089884 9 1 -0.000002946 0.000041908 0.000002659 10 6 0.000033959 -0.000146818 -0.000033141 11 1 0.000003254 -0.000026115 0.000023500 12 6 0.000013493 0.000035567 -0.000090282 13 1 -0.000002751 -0.000041912 0.000002640 14 6 0.000019305 0.000021954 0.000025406 15 1 0.000003509 -0.000002685 0.000009458 16 1 -0.000014175 -0.000007337 -0.000019436 17 6 0.000019616 -0.000022028 0.000025629 18 1 0.000003471 0.000002742 0.000009465 19 1 -0.000014105 0.000007412 -0.000019506 20 6 -0.000014694 0.000109388 0.000034423 21 1 -0.000004095 -0.000028777 0.000010671 22 6 -0.000014622 -0.000109717 0.000034787 23 1 -0.000004150 0.000028872 0.000010687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146903 RMS 0.000045026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103084 RMS 0.000019499 Search for a local minimum. Step number 6 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 4 5 6 DE= -1.71D-06 DEPred=-1.31D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 8.4853D-01 4.6126D-02 Trust test= 1.30D+00 RLast= 1.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00537 0.00626 0.01164 0.01620 Eigenvalues --- 0.01838 0.01963 0.03045 0.03159 0.03710 Eigenvalues --- 0.04261 0.04474 0.04632 0.04840 0.04896 Eigenvalues --- 0.04943 0.05012 0.05487 0.06527 0.06860 Eigenvalues --- 0.07475 0.07566 0.07741 0.07926 0.08386 Eigenvalues --- 0.08439 0.08792 0.09223 0.10140 0.10554 Eigenvalues --- 0.11742 0.12144 0.12694 0.15046 0.16000 Eigenvalues --- 0.16842 0.18527 0.21881 0.24164 0.24227 Eigenvalues --- 0.25537 0.25930 0.27406 0.28066 0.28619 Eigenvalues --- 0.30316 0.32870 0.32903 0.33025 0.33179 Eigenvalues --- 0.33196 0.33198 0.33382 0.33384 0.33901 Eigenvalues --- 0.34347 0.35762 0.35923 0.36213 0.36920 Eigenvalues --- 0.39093 0.39622 0.52440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.35129689D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36428 -0.41612 0.04125 0.01091 -0.00032 Iteration 1 RMS(Cart)= 0.00069658 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07889 -0.00005 -0.00013 -0.00001 -0.00014 2.07875 R2 2.07299 -0.00004 -0.00004 -0.00004 -0.00008 2.07291 R3 2.67198 0.00000 0.00015 -0.00004 0.00011 2.67209 R4 2.67198 0.00000 0.00015 -0.00004 0.00011 2.67209 R5 2.69313 0.00006 0.00000 0.00000 0.00001 2.69314 R6 2.69313 0.00006 0.00000 0.00000 0.00000 2.69314 R7 2.07289 -0.00003 -0.00002 -0.00002 -0.00004 2.07285 R8 2.92773 -0.00001 0.00002 -0.00002 0.00001 2.92774 R9 2.93655 -0.00010 -0.00003 -0.00037 -0.00040 2.93615 R10 2.06605 -0.00004 -0.00001 -0.00007 -0.00008 2.06597 R11 2.94253 -0.00001 -0.00013 0.00004 -0.00009 2.94244 R12 2.85501 0.00005 -0.00002 0.00013 0.00011 2.85512 R13 2.07289 -0.00003 -0.00002 -0.00002 -0.00004 2.07285 R14 2.92773 -0.00001 0.00003 -0.00002 0.00000 2.92774 R15 2.06605 -0.00004 -0.00001 -0.00007 -0.00008 2.06597 R16 2.94253 -0.00001 -0.00013 0.00004 -0.00009 2.94244 R17 2.85500 0.00005 -0.00002 0.00014 0.00011 2.85512 R18 2.07222 -0.00001 0.00000 0.00000 0.00000 2.07222 R19 2.06602 -0.00002 0.00000 -0.00004 -0.00003 2.06599 R20 2.93976 -0.00001 -0.00003 -0.00007 -0.00010 2.93966 R21 2.07222 -0.00001 0.00000 0.00000 0.00000 2.07222 R22 2.06602 -0.00002 0.00000 -0.00004 -0.00003 2.06599 R23 2.05192 0.00002 0.00000 0.00004 0.00004 2.05197 R24 2.52959 -0.00007 0.00000 -0.00009 -0.00008 2.52951 R25 2.05192 0.00003 0.00000 0.00004 0.00004 2.05197 A1 1.92026 0.00000 0.00039 -0.00023 0.00015 1.92041 A2 1.92931 0.00000 -0.00024 0.00014 -0.00011 1.92920 A3 1.92931 0.00000 -0.00024 0.00014 -0.00011 1.92920 A4 1.90003 -0.00001 0.00003 -0.00023 -0.00020 1.89983 A5 1.90003 -0.00001 0.00003 -0.00023 -0.00020 1.89983 A6 1.88412 0.00003 0.00004 0.00043 0.00046 1.88458 A7 1.89761 -0.00004 0.00028 -0.00012 0.00016 1.89776 A8 1.89761 -0.00004 0.00028 -0.00012 0.00016 1.89776 A9 1.87442 0.00000 0.00016 0.00000 0.00016 1.87457 A10 1.98559 -0.00002 -0.00032 -0.00009 -0.00041 1.98518 A11 1.83095 0.00002 0.00006 0.00019 0.00025 1.83120 A12 1.90768 0.00000 0.00013 -0.00001 0.00012 1.90780 A13 1.95369 -0.00001 -0.00003 -0.00010 -0.00013 1.95356 A14 1.91134 0.00001 -0.00001 0.00002 0.00001 1.91135 A15 1.91604 0.00000 -0.00006 0.00000 -0.00007 1.91597 A16 1.85125 0.00002 0.00008 0.00017 0.00025 1.85150 A17 1.89982 -0.00002 -0.00016 -0.00016 -0.00032 1.89950 A18 1.93852 -0.00001 -0.00001 0.00001 0.00000 1.93852 A19 1.96494 0.00000 0.00006 -0.00010 -0.00004 1.96491 A20 1.88936 0.00001 0.00009 0.00009 0.00018 1.88954 A21 1.83095 0.00002 0.00006 0.00019 0.00025 1.83120 A22 1.87442 0.00000 0.00016 0.00000 0.00016 1.87457 A23 1.98558 -0.00002 -0.00032 -0.00009 -0.00041 1.98518 A24 1.95369 -0.00001 -0.00003 -0.00010 -0.00013 1.95356 A25 1.91134 0.00001 -0.00001 0.00002 0.00001 1.91135 A26 1.90768 0.00000 0.00013 -0.00001 0.00012 1.90780 A27 1.91604 0.00000 -0.00006 0.00000 -0.00007 1.91597 A28 1.85125 0.00002 0.00008 0.00017 0.00025 1.85150 A29 1.89982 -0.00002 -0.00016 -0.00015 -0.00032 1.89950 A30 1.93852 -0.00001 -0.00001 0.00001 0.00000 1.93852 A31 1.96494 0.00000 0.00006 -0.00009 -0.00004 1.96491 A32 1.88936 0.00001 0.00009 0.00009 0.00018 1.88954 A33 1.91188 0.00000 -0.00005 0.00006 0.00001 1.91189 A34 1.90635 0.00001 -0.00004 0.00012 0.00009 1.90644 A35 1.90897 -0.00001 0.00001 -0.00004 -0.00003 1.90894 A36 1.86448 0.00000 -0.00010 0.00000 -0.00010 1.86438 A37 1.93452 0.00000 0.00009 -0.00008 0.00001 1.93452 A38 1.93702 0.00001 0.00008 -0.00005 0.00003 1.93705 A39 1.90898 -0.00001 0.00001 -0.00004 -0.00003 1.90894 A40 1.91188 0.00000 -0.00005 0.00006 0.00001 1.91189 A41 1.90635 0.00001 -0.00004 0.00012 0.00009 1.90644 A42 1.93452 0.00000 0.00009 -0.00008 0.00001 1.93452 A43 1.93702 0.00001 0.00008 -0.00005 0.00003 1.93705 A44 1.86448 0.00000 -0.00010 0.00000 -0.00010 1.86438 A45 2.12165 -0.00001 -0.00009 -0.00001 -0.00010 2.12155 A46 1.99739 -0.00001 -0.00001 -0.00006 -0.00007 1.99733 A47 2.16414 0.00002 0.00010 0.00007 0.00017 2.16431 A48 1.99739 -0.00001 -0.00001 -0.00006 -0.00007 1.99733 A49 2.12166 -0.00001 -0.00009 -0.00001 -0.00010 2.12155 A50 2.16414 0.00002 0.00010 0.00007 0.00017 2.16431 D1 -1.73020 -0.00002 -0.00121 -0.00178 -0.00298 -1.73318 D2 2.44186 -0.00001 -0.00155 -0.00142 -0.00297 2.43888 D3 0.38193 -0.00001 -0.00163 -0.00126 -0.00289 0.37904 D4 1.73021 0.00002 0.00120 0.00178 0.00298 1.73318 D5 -2.44185 0.00001 0.00155 0.00142 0.00297 -2.43888 D6 -0.38193 0.00001 0.00163 0.00126 0.00288 -0.37904 D7 -2.31005 0.00001 0.00087 0.00081 0.00168 -2.30837 D8 1.85964 0.00002 0.00080 0.00088 0.00169 1.86132 D9 -0.22883 0.00001 0.00095 0.00079 0.00174 -0.22710 D10 0.22882 -0.00001 -0.00094 -0.00078 -0.00173 0.22709 D11 2.31003 -0.00001 -0.00087 -0.00080 -0.00167 2.30836 D12 -1.85965 -0.00002 -0.00080 -0.00088 -0.00167 -1.86133 D13 1.06180 -0.00002 0.00018 -0.00024 -0.00006 1.06173 D14 -3.12566 -0.00002 0.00018 -0.00014 0.00005 -3.12561 D15 -1.09619 0.00000 0.00025 -0.00002 0.00023 -1.09596 D16 -1.03301 -0.00001 0.00009 -0.00017 -0.00008 -1.03309 D17 1.06272 -0.00001 0.00010 -0.00006 0.00003 1.06275 D18 3.09219 0.00001 0.00017 0.00005 0.00022 3.09240 D19 3.10409 0.00000 0.00005 -0.00005 0.00000 3.10409 D20 -1.08337 0.00000 0.00006 0.00005 0.00011 -1.08326 D21 0.94610 0.00002 0.00013 0.00017 0.00030 0.94639 D22 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D23 -2.02722 -0.00001 -0.00021 -0.00006 -0.00027 -2.02750 D24 2.13739 -0.00001 -0.00035 0.00001 -0.00034 2.13705 D25 2.02724 0.00001 0.00021 0.00005 0.00026 2.02750 D26 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D27 -2.11856 0.00000 -0.00014 0.00006 -0.00007 -2.11863 D28 -2.13738 0.00001 0.00035 -0.00001 0.00033 -2.13705 D29 2.11857 0.00000 0.00014 -0.00007 0.00006 2.11864 D30 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.08179 -0.00002 -0.00004 -0.00009 -0.00013 1.08166 D32 -1.04172 -0.00001 -0.00013 0.00000 -0.00013 -1.04184 D33 -3.07828 -0.00001 0.00004 -0.00010 -0.00006 -3.07834 D34 -3.12036 -0.00001 -0.00007 0.00001 -0.00006 -3.12043 D35 1.03931 0.00000 -0.00016 0.00011 -0.00005 1.03926 D36 -0.99725 0.00000 0.00001 0.00000 0.00001 -0.99724 D37 -0.95472 -0.00001 0.00006 -0.00004 0.00002 -0.95470 D38 -3.07823 0.00000 -0.00003 0.00005 0.00003 -3.07820 D39 1.16839 0.00000 0.00014 -0.00005 0.00009 1.16849 D40 2.14423 -0.00001 -0.00033 -0.00015 -0.00048 2.14375 D41 -0.99697 -0.00001 -0.00014 -0.00013 -0.00027 -0.99724 D42 0.01565 0.00000 -0.00018 0.00003 -0.00015 0.01550 D43 -3.12555 0.00000 0.00002 0.00004 0.00006 -3.12549 D44 -2.13408 0.00001 -0.00027 0.00002 -0.00026 -2.13434 D45 1.00791 0.00001 -0.00008 0.00003 -0.00005 1.00786 D46 -1.06181 0.00002 -0.00017 0.00024 0.00007 -1.06173 D47 3.12565 0.00002 -0.00018 0.00014 -0.00004 3.12561 D48 1.09618 0.00000 -0.00025 0.00002 -0.00022 1.09596 D49 -3.10409 0.00000 -0.00005 0.00006 0.00001 -3.10409 D50 1.08336 0.00000 -0.00006 -0.00005 -0.00010 1.08326 D51 -0.94611 -0.00002 -0.00012 -0.00017 -0.00029 -0.94640 D52 1.03301 0.00001 -0.00009 0.00017 0.00008 1.03309 D53 -1.06273 0.00001 -0.00010 0.00007 -0.00003 -1.06275 D54 -3.09219 -0.00001 -0.00016 -0.00005 -0.00021 -3.09241 D55 1.04171 0.00001 0.00013 0.00000 0.00013 1.04184 D56 3.07828 0.00001 -0.00004 0.00010 0.00006 3.07834 D57 -1.08180 0.00002 0.00004 0.00009 0.00013 -1.08166 D58 -1.03931 0.00000 0.00016 -0.00011 0.00005 -1.03926 D59 0.99725 0.00000 -0.00001 0.00000 -0.00001 0.99724 D60 3.12036 0.00001 0.00007 -0.00001 0.00006 3.12042 D61 3.07823 0.00000 0.00003 -0.00005 -0.00002 3.07820 D62 -1.16840 0.00000 -0.00014 0.00005 -0.00009 -1.16849 D63 0.95472 0.00001 -0.00006 0.00004 -0.00002 0.95470 D64 0.99697 0.00001 0.00014 0.00014 0.00028 0.99724 D65 -2.14423 0.00001 0.00033 0.00015 0.00048 -2.14375 D66 3.12554 0.00000 -0.00002 -0.00004 -0.00005 3.12549 D67 -0.01566 0.00000 0.00018 -0.00003 0.00015 -0.01550 D68 -1.00791 -0.00001 0.00008 -0.00003 0.00005 -1.00786 D69 2.13408 -0.00001 0.00027 -0.00002 0.00026 2.13434 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.10981 -0.00001 0.00000 -0.00001 -0.00001 2.10980 D72 -2.10451 -0.00001 -0.00001 -0.00009 -0.00011 -2.10462 D73 -2.10980 0.00001 -0.00001 0.00001 0.00000 -2.10980 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.06887 0.00000 -0.00002 -0.00008 -0.00010 2.06876 D76 2.10452 0.00001 0.00001 0.00009 0.00011 2.10462 D77 -2.06886 0.00000 0.00002 0.00008 0.00010 -2.06876 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14119 0.00000 -0.00020 -0.00001 -0.00021 3.14097 D81 -3.14118 0.00000 0.00020 0.00001 0.00021 -3.14097 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005341 0.001800 NO RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-2.879105D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342337 -0.000076 0.278359 2 1 0 -2.241310 -0.000095 1.373737 3 1 0 -3.403067 -0.000097 -0.001148 4 8 0 -1.723510 -1.143851 -0.276844 5 8 0 -1.723567 1.143751 -0.276798 6 6 0 -0.434766 -0.776880 -0.762140 7 1 0 -0.336658 -1.186539 -1.774935 8 6 0 0.732717 -1.294338 0.115088 9 1 0 0.713806 -2.386911 0.149092 10 6 0 -0.434805 0.776865 -0.762112 11 1 0 -0.336720 1.186565 -1.774892 12 6 0 0.732652 1.294350 0.115135 13 1 0 0.713685 2.386920 0.149178 14 6 0 2.038895 0.777852 -0.556751 15 1 0 2.104361 1.167985 -1.579484 16 1 0 2.902700 1.169388 -0.012887 17 6 0 2.038934 -0.777751 -0.556779 18 1 0 2.104421 -1.167845 -1.579524 19 1 0 2.902758 -1.169262 -0.012927 20 6 0 0.626534 -0.669301 1.486495 21 1 0 0.556515 -1.276609 2.383909 22 6 0 0.626500 0.669257 1.486519 23 1 0 0.556451 1.276529 2.383954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100027 0.000000 3 H 1.096938 1.799997 0.000000 4 O 1.414007 2.073815 2.050632 0.000000 5 O 1.414008 2.073815 2.050632 2.287602 0.000000 6 C 2.307573 2.903269 3.161221 1.425147 2.363344 7 H 3.105875 3.866456 3.735884 2.041926 3.098094 8 C 3.340319 3.479094 4.335122 2.491849 3.482985 9 H 3.879910 3.991159 4.761102 2.768958 4.311351 10 C 2.307573 2.903270 3.161220 2.363343 1.425146 11 H 3.105874 3.866457 3.735882 3.098092 2.041926 12 C 3.340320 3.479097 4.335123 3.482987 2.491847 13 H 3.879911 3.991163 4.761103 4.311352 2.768957 14 C 4.527447 4.759427 5.525292 4.234027 3.790565 15 H 4.958737 5.382451 5.846993 4.657688 4.043589 16 H 5.381718 5.454471 6.413309 5.179051 4.633860 17 C 4.527447 4.759425 5.525292 3.790565 4.234026 18 H 4.958737 5.382450 5.846994 4.043589 4.657689 19 H 5.381716 5.454468 6.413308 4.633860 5.179049 20 C 3.274393 2.947045 4.347252 2.976117 3.452439 21 H 3.803449 3.236937 4.795443 3.506529 4.258671 22 C 3.274393 2.947046 4.347252 3.452442 2.976112 23 H 3.803449 3.236938 4.795442 4.258674 3.506524 6 7 8 9 10 6 C 0.000000 7 H 1.096904 0.000000 8 C 1.549293 2.174252 0.000000 9 H 2.177558 2.499249 1.093265 0.000000 10 C 1.553745 2.211424 2.534259 3.486986 0.000000 11 H 2.211424 2.373104 3.297060 4.192260 1.096904 12 C 2.534259 3.297058 2.588688 3.681465 1.549293 13 H 3.486986 4.192259 3.681465 4.773830 2.177558 14 C 2.928886 3.314521 2.539969 3.502827 2.482210 15 H 3.301169 3.397139 3.288772 4.190334 2.696005 16 H 3.935482 4.375916 3.285598 4.179085 3.443015 17 C 2.482210 2.700824 1.557072 2.200821 2.928887 18 H 2.696005 2.448959 2.183870 2.531412 3.301171 19 H 3.443015 3.687654 2.177410 2.510066 3.935482 20 C 2.488833 3.439797 1.510862 2.178634 2.876468 21 H 3.336164 4.254627 2.275721 2.500383 3.885475 22 C 2.876467 3.874110 2.397459 3.337138 2.488833 23 H 3.885474 4.915354 3.433392 4.294201 3.336163 11 12 13 14 15 11 H 0.000000 12 C 2.174253 0.000000 13 H 2.499250 1.093265 0.000000 14 C 2.700826 1.557072 2.200822 0.000000 15 H 2.448961 2.183870 2.531414 1.096572 0.000000 16 H 3.687655 2.177410 2.510067 1.093274 1.758287 17 C 3.314524 2.539968 3.502827 1.555602 2.199112 18 H 3.397144 3.288772 4.190335 2.199112 2.335829 19 H 4.375919 3.285596 4.179084 2.198467 2.924767 20 C 3.874112 2.397460 3.337138 2.874695 3.867792 21 H 4.915355 3.433393 4.294201 3.881461 4.907173 22 C 3.439797 1.510862 2.178634 2.486284 3.439939 23 H 4.254627 2.275721 2.500383 3.330776 4.256366 16 17 18 19 20 16 H 0.000000 17 C 2.198467 0.000000 18 H 2.924766 1.096572 0.000000 19 H 2.338650 1.093274 1.758287 0.000000 20 C 3.287834 2.486283 3.439938 2.771178 0.000000 21 H 4.151158 3.330776 4.256365 3.355771 1.085853 22 C 2.771180 2.874694 3.867792 3.287832 1.338557 23 H 3.355773 3.881460 4.907172 4.151156 2.143968 21 22 23 21 H 0.000000 22 C 2.143968 0.000000 23 H 2.553138 1.085853 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 -2.343182 0.000000 0.284167 2 1 0 -2.237516 0.000000 1.379108 3 1 0 -3.405087 0.000001 0.009156 4 8 0 -1.726742 -1.143801 -0.273630 5 8 0 -1.726740 1.143801 -0.273628 6 6 0 -0.440055 -0.776873 -0.764388 7 1 0 -0.346248 -1.186553 -1.777581 8 6 0 0.731120 -1.294344 0.107898 9 1 0 0.712325 -2.386915 0.142002 10 6 0 -0.440055 0.776872 -0.764389 11 1 0 -0.346250 1.186550 -1.777584 12 6 0 0.731121 1.294344 0.107894 13 1 0 0.712327 2.386915 0.141996 14 6 0 2.034493 0.777800 -0.569509 15 1 0 2.095637 1.167911 -1.592517 16 1 0 2.900604 1.169324 -0.029316 17 6 0 2.034493 -0.777802 -0.569506 18 1 0 2.095637 -1.167918 -1.592513 19 1 0 2.900603 -1.169325 -0.029311 20 6 0 0.630763 -0.669277 1.479730 21 1 0 0.564531 -1.276566 2.377444 22 6 0 0.630763 0.669280 1.479728 23 1 0 0.564531 1.276572 2.377440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410119 1.1626821 1.0597024 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9904131558 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000087 -0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602493011 A.U. after 7 cycles NFock= 7 Conv=0.31D-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 0.000004936 0.000000222 -0.000056470 2 1 -0.000011202 -0.000000040 -0.000003430 3 1 -0.000014078 -0.000000001 0.000022786 4 8 -0.000041191 0.000009807 0.000041240 5 8 -0.000041484 -0.000009964 0.000041250 6 6 0.000050853 0.000078776 -0.000013707 7 1 0.000008560 0.000007440 0.000004804 8 6 -0.000001484 -0.000024430 -0.000056584 9 1 -0.000002196 0.000015155 0.000005188 10 6 0.000051124 -0.000078844 -0.000013609 11 1 0.000008576 -0.000007409 0.000004857 12 6 -0.000001832 0.000024452 -0.000056761 13 1 -0.000002112 -0.000015162 0.000005180 14 6 0.000011653 0.000029539 0.000010727 15 1 -0.000002963 -0.000002445 0.000005290 16 1 -0.000009993 -0.000002940 -0.000003866 17 6 0.000011658 -0.000029652 0.000010703 18 1 -0.000002934 0.000002488 0.000005256 19 1 -0.000010017 0.000002960 -0.000003882 20 6 -0.000001784 0.000041150 0.000020905 21 1 -0.000001289 -0.000009943 0.000004480 22 6 -0.000001520 -0.000041139 0.000021169 23 1 -0.000001281 0.000009980 0.000004472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078844 RMS 0.000025433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064248 RMS 0.000010963 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -3.77D-07 DEPred=-2.88D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.54D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00480 0.00626 0.01163 0.01620 Eigenvalues --- 0.01838 0.01963 0.03013 0.03159 0.03710 Eigenvalues --- 0.04262 0.04473 0.04594 0.04837 0.04897 Eigenvalues --- 0.04943 0.05008 0.05520 0.06527 0.06839 Eigenvalues --- 0.07544 0.07567 0.07741 0.07963 0.08389 Eigenvalues --- 0.08430 0.08784 0.09628 0.10142 0.10409 Eigenvalues --- 0.11745 0.12147 0.12475 0.14619 0.16000 Eigenvalues --- 0.16841 0.18528 0.20286 0.24226 0.24790 Eigenvalues --- 0.25537 0.25810 0.27429 0.28065 0.28605 Eigenvalues --- 0.30180 0.32903 0.32912 0.33025 0.33196 Eigenvalues --- 0.33201 0.33234 0.33338 0.33384 0.33901 Eigenvalues --- 0.34472 0.35104 0.35930 0.36213 0.36317 Eigenvalues --- 0.39098 0.39485 0.51338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.74862383D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15158 -0.06586 -0.16760 0.07624 0.00564 Iteration 1 RMS(Cart)= 0.00014839 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07875 0.00000 -0.00010 0.00008 -0.00001 2.07874 R2 2.07291 0.00001 -0.00005 0.00007 0.00002 2.07293 R3 2.67209 -0.00002 0.00005 -0.00008 -0.00003 2.67205 R4 2.67209 -0.00002 0.00005 -0.00008 -0.00003 2.67205 R5 2.69314 0.00006 0.00011 0.00003 0.00014 2.69328 R6 2.69314 0.00006 0.00011 0.00003 0.00014 2.69328 R7 2.07285 -0.00001 -0.00004 0.00003 -0.00002 2.07283 R8 2.92774 -0.00001 -0.00002 -0.00005 -0.00007 2.92767 R9 2.93615 -0.00006 -0.00020 -0.00012 -0.00032 2.93583 R10 2.06597 -0.00001 -0.00004 -0.00001 -0.00005 2.06592 R11 2.94244 -0.00001 -0.00003 -0.00002 -0.00005 2.94239 R12 2.85512 0.00003 0.00006 0.00005 0.00011 2.85522 R13 2.07285 -0.00001 -0.00004 0.00003 -0.00002 2.07283 R14 2.92774 -0.00001 -0.00002 -0.00005 -0.00007 2.92767 R15 2.06597 -0.00001 -0.00004 -0.00001 -0.00005 2.06592 R16 2.94244 -0.00001 -0.00003 -0.00002 -0.00005 2.94239 R17 2.85512 0.00003 0.00006 0.00005 0.00011 2.85522 R18 2.07222 -0.00001 -0.00001 0.00000 -0.00001 2.07221 R19 2.06599 -0.00001 -0.00003 -0.00001 -0.00004 2.06595 R20 2.93966 0.00001 0.00000 0.00007 0.00007 2.93973 R21 2.07222 -0.00001 -0.00001 0.00000 -0.00001 2.07221 R22 2.06599 -0.00001 -0.00003 -0.00001 -0.00004 2.06595 R23 2.05197 0.00001 0.00003 0.00000 0.00003 2.05199 R24 2.52951 -0.00002 -0.00003 -0.00001 -0.00004 2.52946 R25 2.05197 0.00001 0.00003 0.00000 0.00003 2.05199 A1 1.92041 -0.00002 0.00007 -0.00022 -0.00015 1.92027 A2 1.92920 0.00000 -0.00008 0.00001 -0.00007 1.92913 A3 1.92920 0.00000 -0.00008 0.00001 -0.00007 1.92913 A4 1.89983 0.00002 0.00003 0.00010 0.00013 1.89996 A5 1.89983 0.00002 0.00003 0.00010 0.00013 1.89996 A6 1.88458 -0.00001 0.00004 0.00001 0.00005 1.88463 A7 1.89776 0.00001 0.00002 0.00006 0.00008 1.89784 A8 1.89776 0.00001 0.00002 0.00006 0.00008 1.89784 A9 1.87457 0.00001 0.00000 0.00008 0.00008 1.87466 A10 1.98518 0.00000 -0.00001 -0.00010 -0.00011 1.98507 A11 1.83120 0.00000 0.00005 0.00000 0.00005 1.83125 A12 1.90780 -0.00001 -0.00001 -0.00002 -0.00003 1.90777 A13 1.95356 0.00000 -0.00006 0.00001 -0.00005 1.95351 A14 1.91135 0.00001 0.00001 0.00004 0.00005 1.91140 A15 1.91597 0.00000 -0.00002 0.00003 0.00001 1.91598 A16 1.85150 0.00000 0.00007 0.00000 0.00008 1.85157 A17 1.89950 -0.00001 -0.00003 -0.00005 -0.00008 1.89942 A18 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A19 1.96491 0.00000 -0.00001 -0.00003 -0.00005 1.96486 A20 1.88954 0.00000 0.00000 0.00001 0.00001 1.88955 A21 1.83120 0.00000 0.00005 0.00000 0.00005 1.83125 A22 1.87457 0.00001 0.00000 0.00008 0.00008 1.87466 A23 1.98518 0.00000 -0.00001 -0.00010 -0.00011 1.98507 A24 1.95356 0.00000 -0.00006 0.00001 -0.00005 1.95351 A25 1.91135 0.00001 0.00001 0.00004 0.00005 1.91140 A26 1.90780 -0.00001 -0.00001 -0.00002 -0.00003 1.90777 A27 1.91597 0.00000 -0.00002 0.00003 0.00001 1.91598 A28 1.85150 0.00000 0.00007 0.00000 0.00008 1.85157 A29 1.89950 -0.00001 -0.00003 -0.00005 -0.00008 1.89942 A30 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A31 1.96491 0.00000 -0.00001 -0.00003 -0.00005 1.96486 A32 1.88954 0.00000 0.00000 0.00001 0.00001 1.88955 A33 1.91189 0.00000 -0.00002 0.00000 -0.00002 1.91187 A34 1.90644 0.00000 0.00003 -0.00002 0.00000 1.90644 A35 1.90894 -0.00001 -0.00002 0.00000 -0.00002 1.90892 A36 1.86438 0.00000 -0.00003 0.00004 0.00001 1.86439 A37 1.93452 0.00000 0.00001 -0.00002 -0.00001 1.93451 A38 1.93705 0.00001 0.00004 0.00000 0.00003 1.93708 A39 1.90894 -0.00001 -0.00002 0.00000 -0.00002 1.90892 A40 1.91189 0.00000 -0.00002 0.00001 -0.00002 1.91187 A41 1.90644 0.00000 0.00003 -0.00002 0.00000 1.90644 A42 1.93452 0.00000 0.00001 -0.00002 -0.00001 1.93451 A43 1.93705 0.00001 0.00004 0.00000 0.00003 1.93708 A44 1.86438 0.00000 -0.00003 0.00004 0.00001 1.86439 A45 2.12155 0.00000 -0.00006 0.00001 -0.00005 2.12150 A46 1.99733 0.00000 -0.00003 0.00001 -0.00002 1.99730 A47 2.16431 0.00001 0.00009 -0.00002 0.00007 2.16438 A48 1.99733 0.00000 -0.00003 0.00000 -0.00002 1.99730 A49 2.12155 0.00000 -0.00006 0.00001 -0.00005 2.12150 A50 2.16431 0.00001 0.00009 -0.00002 0.00007 2.16438 D1 -1.73318 0.00000 -0.00033 -0.00028 -0.00060 -1.73379 D2 2.43888 0.00001 -0.00038 -0.00008 -0.00046 2.43842 D3 0.37904 -0.00001 -0.00045 -0.00026 -0.00071 0.37834 D4 1.73318 0.00000 0.00033 0.00027 0.00060 1.73379 D5 -2.43888 -0.00001 0.00038 0.00008 0.00046 -2.43842 D6 -0.37904 0.00001 0.00045 0.00026 0.00071 -0.37834 D7 -2.30837 0.00001 0.00030 0.00010 0.00041 -2.30796 D8 1.86132 0.00001 0.00031 0.00014 0.00045 1.86178 D9 -0.22710 0.00000 0.00026 0.00015 0.00042 -0.22668 D10 0.22709 0.00000 -0.00026 -0.00015 -0.00041 0.22668 D11 2.30836 -0.00001 -0.00030 -0.00010 -0.00040 2.30796 D12 -1.86133 -0.00001 -0.00031 -0.00014 -0.00045 -1.86178 D13 1.06173 0.00000 -0.00008 -0.00001 -0.00009 1.06164 D14 -3.12561 0.00000 -0.00005 0.00006 0.00001 -3.12560 D15 -1.09596 0.00000 -0.00003 0.00005 0.00002 -1.09594 D16 -1.03309 0.00000 -0.00008 -0.00003 -0.00010 -1.03319 D17 1.06275 0.00000 -0.00005 0.00004 0.00000 1.06275 D18 3.09240 0.00000 -0.00002 0.00003 0.00000 3.09241 D19 3.10409 0.00000 0.00000 -0.00005 -0.00005 3.10403 D20 -1.08326 0.00000 0.00003 0.00002 0.00004 -1.08321 D21 0.94639 0.00000 0.00005 0.00000 0.00005 0.94645 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.02750 0.00000 -0.00001 -0.00010 -0.00010 -2.02760 D24 2.13705 0.00000 0.00003 -0.00010 -0.00007 2.13698 D25 2.02750 0.00000 0.00001 0.00010 0.00010 2.02760 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.11863 0.00000 0.00004 -0.00001 0.00003 -2.11860 D28 -2.13705 0.00000 -0.00003 0.00010 0.00007 -2.13698 D29 2.11864 0.00000 -0.00004 0.00000 -0.00004 2.11860 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.08166 -0.00001 -0.00005 -0.00005 -0.00009 1.08157 D32 -1.04184 0.00000 -0.00004 -0.00002 -0.00006 -1.04190 D33 -3.07834 0.00000 0.00000 -0.00006 -0.00006 -3.07840 D34 -3.12043 0.00000 -0.00003 0.00002 -0.00001 -3.12043 D35 1.03926 0.00000 -0.00002 0.00005 0.00003 1.03928 D36 -0.99724 0.00000 0.00002 0.00000 0.00002 -0.99722 D37 -0.95470 -0.00001 -0.00005 0.00001 -0.00004 -0.95474 D38 -3.07820 0.00000 -0.00004 0.00004 0.00000 -3.07821 D39 1.16849 0.00000 0.00000 -0.00001 -0.00001 1.16848 D40 2.14375 0.00000 -0.00010 0.00006 -0.00004 2.14371 D41 -0.99724 0.00000 -0.00002 0.00001 -0.00001 -0.99725 D42 0.01550 0.00000 -0.00004 0.00008 0.00003 0.01554 D43 -3.12549 0.00000 0.00003 0.00003 0.00006 -3.12543 D44 -2.13434 0.00000 -0.00003 0.00004 0.00001 -2.13433 D45 1.00786 0.00001 0.00004 -0.00001 0.00004 1.00790 D46 -1.06173 0.00000 0.00008 0.00001 0.00009 -1.06165 D47 3.12561 0.00000 0.00005 -0.00006 -0.00001 3.12560 D48 1.09596 0.00000 0.00003 -0.00004 -0.00002 1.09594 D49 -3.10409 0.00000 0.00000 0.00005 0.00005 -3.10403 D50 1.08326 0.00000 -0.00002 -0.00002 -0.00004 1.08321 D51 -0.94640 0.00000 -0.00005 0.00000 -0.00005 -0.94645 D52 1.03309 0.00000 0.00008 0.00003 0.00010 1.03319 D53 -1.06275 0.00000 0.00005 -0.00004 0.00000 -1.06275 D54 -3.09241 0.00000 0.00002 -0.00003 0.00000 -3.09241 D55 1.04184 0.00000 0.00004 0.00002 0.00006 1.04190 D56 3.07834 0.00000 0.00000 0.00006 0.00006 3.07840 D57 -1.08166 0.00001 0.00005 0.00005 0.00009 -1.08157 D58 -1.03926 0.00000 0.00002 -0.00004 -0.00002 -1.03928 D59 0.99724 0.00000 -0.00002 0.00000 -0.00002 0.99722 D60 3.12042 0.00000 0.00003 -0.00002 0.00001 3.12043 D61 3.07820 0.00000 0.00004 -0.00003 0.00000 3.07821 D62 -1.16849 0.00000 0.00000 0.00001 0.00001 -1.16848 D63 0.95470 0.00001 0.00005 -0.00001 0.00004 0.95474 D64 0.99724 0.00000 0.00002 -0.00001 0.00001 0.99725 D65 -2.14375 0.00000 0.00010 -0.00006 0.00004 -2.14371 D66 3.12549 0.00000 -0.00003 -0.00003 -0.00006 3.12543 D67 -0.01550 0.00000 0.00004 -0.00008 -0.00003 -0.01554 D68 -1.00786 -0.00001 -0.00005 0.00001 -0.00004 -1.00790 D69 2.13434 0.00000 0.00003 -0.00004 -0.00001 2.13433 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.10980 0.00000 -0.00003 -0.00001 -0.00004 2.10976 D72 -2.10462 0.00000 -0.00004 0.00003 -0.00001 -2.10463 D73 -2.10980 0.00000 0.00003 0.00001 0.00004 -2.10976 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.06876 0.00000 -0.00001 0.00004 0.00003 2.06879 D76 2.10462 0.00000 0.00004 -0.00003 0.00001 2.10463 D77 -2.06876 0.00000 0.00001 -0.00004 -0.00003 -2.06879 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14097 0.00000 -0.00008 0.00005 -0.00003 3.14094 D81 -3.14097 0.00000 0.00008 -0.00005 0.00003 -3.14094 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001232 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-4.558463D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,4) 1.414 -DE/DX = 0.0 ! ! R4 R(1,5) 1.414 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4251 -DE/DX = 0.0001 ! ! R6 R(5,10) 1.4251 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0969 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5493 -DE/DX = 0.0 ! ! R9 R(6,10) 1.5537 -DE/DX = -0.0001 ! ! R10 R(8,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(8,17) 1.5571 -DE/DX = 0.0 ! ! R12 R(8,20) 1.5109 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0969 -DE/DX = 0.0 ! ! R14 R(10,12) 1.5493 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0933 -DE/DX = 0.0 ! ! R16 R(12,14) 1.5571 -DE/DX = 0.0 ! ! R17 R(12,22) 1.5109 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0966 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5556 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0966 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0933 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0859 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3386 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0316 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.5349 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5349 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8524 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.8524 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.9786 -DE/DX = 0.0 ! ! A7 A(1,4,6) 108.7339 -DE/DX = 0.0 ! ! A8 A(1,5,10) 108.7339 -DE/DX = 0.0 ! ! A9 A(4,6,7) 107.4052 -DE/DX = 0.0 ! ! A10 A(4,6,8) 113.7423 -DE/DX = 0.0 ! ! A11 A(4,6,10) 104.9198 -DE/DX = 0.0 ! ! A12 A(7,6,8) 109.3088 -DE/DX = 0.0 ! ! A13 A(7,6,10) 111.9308 -DE/DX = 0.0 ! ! A14 A(8,6,10) 109.5121 -DE/DX = 0.0 ! ! A15 A(6,8,9) 109.777 -DE/DX = 0.0 ! ! A16 A(6,8,17) 106.0829 -DE/DX = 0.0 ! ! A17 A(6,8,20) 108.8334 -DE/DX = 0.0 ! ! A18 A(9,8,17) 111.0689 -DE/DX = 0.0 ! ! A19 A(9,8,20) 112.5808 -DE/DX = 0.0 ! ! A20 A(17,8,20) 108.2625 -DE/DX = 0.0 ! ! A21 A(5,10,6) 104.9198 -DE/DX = 0.0 ! ! A22 A(5,10,11) 107.4052 -DE/DX = 0.0 ! ! A23 A(5,10,12) 113.7422 -DE/DX = 0.0 ! ! A24 A(6,10,11) 111.9308 -DE/DX = 0.0 ! ! A25 A(6,10,12) 109.512 -DE/DX = 0.0 ! ! A26 A(11,10,12) 109.3089 -DE/DX = 0.0 ! ! A27 A(10,12,13) 109.777 -DE/DX = 0.0 ! ! A28 A(10,12,14) 106.083 -DE/DX = 0.0 ! ! A29 A(10,12,22) 108.8333 -DE/DX = 0.0 ! ! A30 A(13,12,14) 111.0689 -DE/DX = 0.0 ! ! A31 A(13,12,22) 112.5808 -DE/DX = 0.0 ! ! A32 A(14,12,22) 108.2626 -DE/DX = 0.0 ! ! A33 A(12,14,15) 109.5433 -DE/DX = 0.0 ! ! A34 A(12,14,16) 109.2308 -DE/DX = 0.0 ! ! A35 A(12,14,17) 109.3744 -DE/DX = 0.0 ! ! A36 A(15,14,16) 106.8209 -DE/DX = 0.0 ! ! A37 A(15,14,17) 110.8399 -DE/DX = 0.0 ! ! A38 A(16,14,17) 110.9848 -DE/DX = 0.0 ! ! A39 A(8,17,14) 109.3744 -DE/DX = 0.0 ! ! A40 A(8,17,18) 109.5433 -DE/DX = 0.0 ! ! A41 A(8,17,19) 109.2308 -DE/DX = 0.0 ! ! A42 A(14,17,18) 110.8399 -DE/DX = 0.0 ! ! A43 A(14,17,19) 110.9848 -DE/DX = 0.0 ! ! A44 A(18,17,19) 106.8209 -DE/DX = 0.0 ! ! A45 A(8,20,21) 121.5559 -DE/DX = 0.0 ! ! A46 A(8,20,22) 114.4384 -DE/DX = 0.0 ! ! A47 A(21,20,22) 124.0057 -DE/DX = 0.0 ! ! A48 A(12,22,20) 114.4384 -DE/DX = 0.0 ! ! A49 A(12,22,23) 121.5559 -DE/DX = 0.0 ! ! A50 A(20,22,23) 124.0057 -DE/DX = 0.0 ! ! D1 D(2,1,4,6) -99.304 -DE/DX = 0.0 ! ! D2 D(3,1,4,6) 139.7376 -DE/DX = 0.0 ! ! D3 D(5,1,4,6) 21.7177 -DE/DX = 0.0 ! ! D4 D(2,1,5,10) 99.3041 -DE/DX = 0.0 ! ! D5 D(3,1,5,10) -139.7375 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -21.7175 -DE/DX = 0.0 ! ! D7 D(1,4,6,7) -132.2596 -DE/DX = 0.0 ! ! D8 D(1,4,6,8) 106.646 -DE/DX = 0.0 ! ! D9 D(1,4,6,10) -13.0116 -DE/DX = 0.0 ! ! D10 D(1,5,10,6) 13.0113 -DE/DX = 0.0 ! ! D11 D(1,5,10,11) 132.2593 -DE/DX = 0.0 ! ! D12 D(1,5,10,12) -106.6462 -DE/DX = 0.0 ! ! D13 D(4,6,8,9) 60.8329 -DE/DX = 0.0 ! ! D14 D(4,6,8,17) -179.0842 -DE/DX = 0.0 ! ! D15 D(4,6,8,20) -62.7938 -DE/DX = 0.0 ! ! D16 D(7,6,8,9) -59.1916 -DE/DX = 0.0 ! ! D17 D(7,6,8,17) 60.8913 -DE/DX = 0.0 ! ! D18 D(7,6,8,20) 177.1817 -DE/DX = 0.0 ! ! D19 D(10,6,8,9) 177.851 -DE/DX = 0.0 ! ! D20 D(10,6,8,17) -62.0661 -DE/DX = 0.0 ! ! D21 D(10,6,8,20) 54.2244 -DE/DX = 0.0 ! ! D22 D(4,6,10,5) 0.0002 -DE/DX = 0.0 ! ! D23 D(4,6,10,11) -116.167 -DE/DX = 0.0 ! ! D24 D(4,6,10,12) 122.4441 -DE/DX = 0.0 ! ! D25 D(7,6,10,5) 116.1673 -DE/DX = 0.0 ! ! D26 D(7,6,10,11) 0.0001 -DE/DX = 0.0 ! ! D27 D(7,6,10,12) -121.3888 -DE/DX = 0.0 ! ! D28 D(8,6,10,5) -122.4438 -DE/DX = 0.0 ! ! D29 D(8,6,10,11) 121.389 -DE/DX = 0.0 ! ! D30 D(8,6,10,12) 0.0001 -DE/DX = 0.0 ! ! D31 D(6,8,17,14) 61.9746 -DE/DX = 0.0 ! ! D32 D(6,8,17,18) -59.6932 -DE/DX = 0.0 ! ! D33 D(6,8,17,19) -176.3758 -DE/DX = 0.0 ! ! D34 D(9,8,17,14) -178.7872 -DE/DX = 0.0 ! ! D35 D(9,8,17,18) 59.545 -DE/DX = 0.0 ! ! D36 D(9,8,17,19) -57.1376 -DE/DX = 0.0 ! ! D37 D(20,8,17,14) -54.7003 -DE/DX = 0.0 ! ! D38 D(20,8,17,18) -176.3681 -DE/DX = 0.0 ! ! D39 D(20,8,17,19) 66.9493 -DE/DX = 0.0 ! ! D40 D(6,8,20,21) 122.8279 -DE/DX = 0.0 ! ! D41 D(6,8,20,22) -57.1376 -DE/DX = 0.0 ! ! D42 D(9,8,20,21) 0.8882 -DE/DX = 0.0 ! ! D43 D(9,8,20,22) -179.0773 -DE/DX = 0.0 ! ! D44 D(17,8,20,21) -122.2884 -DE/DX = 0.0 ! ! D45 D(17,8,20,22) 57.7461 -DE/DX = 0.0 ! ! D46 D(5,10,12,13) -60.8329 -DE/DX = 0.0 ! ! D47 D(5,10,12,14) 179.0841 -DE/DX = 0.0 ! ! D48 D(5,10,12,22) 62.7936 -DE/DX = 0.0 ! ! D49 D(6,10,12,13) -177.851 -DE/DX = 0.0 ! ! D50 D(6,10,12,14) 62.066 -DE/DX = 0.0 ! ! D51 D(6,10,12,22) -54.2245 -DE/DX = 0.0 ! ! D52 D(11,10,12,13) 59.1916 -DE/DX = 0.0 ! ! D53 D(11,10,12,14) -60.8913 -DE/DX = 0.0 ! ! D54 D(11,10,12,22) -177.1818 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) 59.6931 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) 176.3757 -DE/DX = 0.0 ! ! D57 D(10,12,14,17) -61.9747 -DE/DX = 0.0 ! ! D58 D(13,12,14,15) -59.5451 -DE/DX = 0.0 ! ! D59 D(13,12,14,16) 57.1375 -DE/DX = 0.0 ! ! D60 D(13,12,14,17) 178.7871 -DE/DX = 0.0 ! ! D61 D(22,12,14,15) 176.368 -DE/DX = 0.0 ! ! D62 D(22,12,14,16) -66.9494 -DE/DX = 0.0 ! ! D63 D(22,12,14,17) 54.7002 -DE/DX = 0.0 ! ! D64 D(10,12,22,20) 57.1377 -DE/DX = 0.0 ! ! D65 D(10,12,22,23) -122.8278 -DE/DX = 0.0 ! ! D66 D(13,12,22,20) 179.0773 -DE/DX = 0.0 ! ! D67 D(13,12,22,23) -0.8883 -DE/DX = 0.0 ! ! D68 D(14,12,22,20) -57.746 -DE/DX = 0.0 ! ! D69 D(14,12,22,23) 122.2885 -DE/DX = 0.0 ! ! D70 D(12,14,17,8) 0.0001 -DE/DX = 0.0 ! ! D71 D(12,14,17,18) 120.8828 -DE/DX = 0.0 ! ! D72 D(12,14,17,19) -120.5858 -DE/DX = 0.0 ! ! D73 D(15,14,17,8) -120.8827 -DE/DX = 0.0 ! ! D74 D(15,14,17,18) 0.0001 -DE/DX = 0.0 ! ! D75 D(15,14,17,19) 118.5315 -DE/DX = 0.0 ! ! D76 D(16,14,17,8) 120.5859 -DE/DX = 0.0 ! ! D77 D(16,14,17,18) -118.5313 -DE/DX = 0.0 ! ! D78 D(16,14,17,19) 0.0001 -DE/DX = 0.0 ! ! D79 D(8,20,22,12) -0.0001 -DE/DX = 0.0 ! ! D80 D(8,20,22,23) 179.9645 -DE/DX = 0.0 ! ! D81 D(21,20,22,12) -179.9645 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342337 -0.000076 0.278359 2 1 0 -2.241310 -0.000095 1.373737 3 1 0 -3.403067 -0.000097 -0.001148 4 8 0 -1.723510 -1.143851 -0.276844 5 8 0 -1.723567 1.143751 -0.276798 6 6 0 -0.434766 -0.776880 -0.762140 7 1 0 -0.336658 -1.186539 -1.774935 8 6 0 0.732717 -1.294338 0.115088 9 1 0 0.713806 -2.386911 0.149092 10 6 0 -0.434805 0.776865 -0.762112 11 1 0 -0.336720 1.186565 -1.774892 12 6 0 0.732652 1.294350 0.115135 13 1 0 0.713685 2.386920 0.149178 14 6 0 2.038895 0.777852 -0.556751 15 1 0 2.104361 1.167985 -1.579484 16 1 0 2.902700 1.169388 -0.012887 17 6 0 2.038934 -0.777751 -0.556779 18 1 0 2.104421 -1.167845 -1.579524 19 1 0 2.902758 -1.169262 -0.012927 20 6 0 0.626534 -0.669301 1.486495 21 1 0 0.556515 -1.276609 2.383909 22 6 0 0.626500 0.669257 1.486519 23 1 0 0.556451 1.276529 2.383954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100027 0.000000 3 H 1.096938 1.799997 0.000000 4 O 1.414007 2.073815 2.050632 0.000000 5 O 1.414008 2.073815 2.050632 2.287602 0.000000 6 C 2.307573 2.903269 3.161221 1.425147 2.363344 7 H 3.105875 3.866456 3.735884 2.041926 3.098094 8 C 3.340319 3.479094 4.335122 2.491849 3.482985 9 H 3.879910 3.991159 4.761102 2.768958 4.311351 10 C 2.307573 2.903270 3.161220 2.363343 1.425146 11 H 3.105874 3.866457 3.735882 3.098092 2.041926 12 C 3.340320 3.479097 4.335123 3.482987 2.491847 13 H 3.879911 3.991163 4.761103 4.311352 2.768957 14 C 4.527447 4.759427 5.525292 4.234027 3.790565 15 H 4.958737 5.382451 5.846993 4.657688 4.043589 16 H 5.381718 5.454471 6.413309 5.179051 4.633860 17 C 4.527447 4.759425 5.525292 3.790565 4.234026 18 H 4.958737 5.382450 5.846994 4.043589 4.657689 19 H 5.381716 5.454468 6.413308 4.633860 5.179049 20 C 3.274393 2.947045 4.347252 2.976117 3.452439 21 H 3.803449 3.236937 4.795443 3.506529 4.258671 22 C 3.274393 2.947046 4.347252 3.452442 2.976112 23 H 3.803449 3.236938 4.795442 4.258674 3.506524 6 7 8 9 10 6 C 0.000000 7 H 1.096904 0.000000 8 C 1.549293 2.174252 0.000000 9 H 2.177558 2.499249 1.093265 0.000000 10 C 1.553745 2.211424 2.534259 3.486986 0.000000 11 H 2.211424 2.373104 3.297060 4.192260 1.096904 12 C 2.534259 3.297058 2.588688 3.681465 1.549293 13 H 3.486986 4.192259 3.681465 4.773830 2.177558 14 C 2.928886 3.314521 2.539969 3.502827 2.482210 15 H 3.301169 3.397139 3.288772 4.190334 2.696005 16 H 3.935482 4.375916 3.285598 4.179085 3.443015 17 C 2.482210 2.700824 1.557072 2.200821 2.928887 18 H 2.696005 2.448959 2.183870 2.531412 3.301171 19 H 3.443015 3.687654 2.177410 2.510066 3.935482 20 C 2.488833 3.439797 1.510862 2.178634 2.876468 21 H 3.336164 4.254627 2.275721 2.500383 3.885475 22 C 2.876467 3.874110 2.397459 3.337138 2.488833 23 H 3.885474 4.915354 3.433392 4.294201 3.336163 11 12 13 14 15 11 H 0.000000 12 C 2.174253 0.000000 13 H 2.499250 1.093265 0.000000 14 C 2.700826 1.557072 2.200822 0.000000 15 H 2.448961 2.183870 2.531414 1.096572 0.000000 16 H 3.687655 2.177410 2.510067 1.093274 1.758287 17 C 3.314524 2.539968 3.502827 1.555602 2.199112 18 H 3.397144 3.288772 4.190335 2.199112 2.335829 19 H 4.375919 3.285596 4.179084 2.198467 2.924767 20 C 3.874112 2.397460 3.337138 2.874695 3.867792 21 H 4.915355 3.433393 4.294201 3.881461 4.907173 22 C 3.439797 1.510862 2.178634 2.486284 3.439939 23 H 4.254627 2.275721 2.500383 3.330776 4.256366 16 17 18 19 20 16 H 0.000000 17 C 2.198467 0.000000 18 H 2.924766 1.096572 0.000000 19 H 2.338650 1.093274 1.758287 0.000000 20 C 3.287834 2.486283 3.439938 2.771178 0.000000 21 H 4.151158 3.330776 4.256365 3.355771 1.085853 22 C 2.771180 2.874694 3.867792 3.287832 1.338557 23 H 3.355773 3.881460 4.907172 4.151156 2.143968 21 22 23 21 H 0.000000 22 C 2.143968 0.000000 23 H 2.553138 1.085853 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 -2.343182 0.000000 0.284167 2 1 0 -2.237516 0.000000 1.379108 3 1 0 -3.405087 0.000001 0.009156 4 8 0 -1.726742 -1.143801 -0.273630 5 8 0 -1.726740 1.143801 -0.273628 6 6 0 -0.440055 -0.776873 -0.764388 7 1 0 -0.346248 -1.186553 -1.777581 8 6 0 0.731120 -1.294344 0.107898 9 1 0 0.712325 -2.386915 0.142002 10 6 0 -0.440055 0.776872 -0.764389 11 1 0 -0.346250 1.186550 -1.777584 12 6 0 0.731121 1.294344 0.107894 13 1 0 0.712327 2.386915 0.141996 14 6 0 2.034493 0.777800 -0.569509 15 1 0 2.095637 1.167911 -1.592517 16 1 0 2.900604 1.169324 -0.029316 17 6 0 2.034493 -0.777802 -0.569506 18 1 0 2.095637 -1.167918 -1.592513 19 1 0 2.900603 -1.169325 -0.029311 20 6 0 0.630763 -0.669277 1.479730 21 1 0 0.564531 -1.276566 2.377444 22 6 0 0.630763 0.669280 1.479728 23 1 0 0.564531 1.276572 2.377440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410119 1.1626821 1.0597024 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14846 -10.27118 -10.23801 -10.23783 Alpha occ. eigenvalues -- -10.19247 -10.19244 -10.18912 -10.18894 -10.18236 Alpha occ. eigenvalues -- -10.18151 -1.07916 -0.98875 -0.86362 -0.75204 Alpha occ. eigenvalues -- -0.75105 -0.74240 -0.63939 -0.61370 -0.59422 Alpha occ. eigenvalues -- -0.59263 -0.52813 -0.49879 -0.49682 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43755 -0.42497 -0.40959 -0.39964 Alpha occ. eigenvalues -- -0.39236 -0.38012 -0.37732 -0.34884 -0.34463 Alpha occ. eigenvalues -- -0.32567 -0.30880 -0.30208 -0.26240 -0.25768 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01653 0.07618 0.09726 0.11680 0.12598 Alpha virt. eigenvalues -- 0.13929 0.14517 0.14535 0.16163 0.16320 Alpha virt. eigenvalues -- 0.16479 0.18386 0.18532 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21100 0.22345 0.22814 0.23743 0.23951 Alpha virt. eigenvalues -- 0.25606 0.28251 0.31534 0.34348 0.40991 Alpha virt. eigenvalues -- 0.41252 0.47669 0.50452 0.52355 0.53029 Alpha virt. eigenvalues -- 0.53929 0.55577 0.55956 0.58072 0.59376 Alpha virt. eigenvalues -- 0.60287 0.61369 0.63373 0.63719 0.65147 Alpha virt. eigenvalues -- 0.67809 0.68372 0.69700 0.72238 0.74456 Alpha virt. eigenvalues -- 0.78935 0.79157 0.80505 0.80640 0.81950 Alpha virt. eigenvalues -- 0.82979 0.83537 0.83968 0.84307 0.85231 Alpha virt. eigenvalues -- 0.87130 0.87785 0.88197 0.90556 0.91704 Alpha virt. eigenvalues -- 0.93042 0.93923 0.95278 0.95799 0.99802 Alpha virt. eigenvalues -- 1.04394 1.07449 1.09902 1.12512 1.15947 Alpha virt. eigenvalues -- 1.18571 1.20358 1.24453 1.25181 1.28708 Alpha virt. eigenvalues -- 1.36654 1.37521 1.43006 1.45284 1.46487 Alpha virt. eigenvalues -- 1.52170 1.52180 1.61263 1.61897 1.63151 Alpha virt. eigenvalues -- 1.63750 1.64348 1.68291 1.70679 1.71446 Alpha virt. eigenvalues -- 1.74745 1.76993 1.77654 1.79041 1.83582 Alpha virt. eigenvalues -- 1.86622 1.87977 1.89607 1.89937 1.92393 Alpha virt. eigenvalues -- 1.95562 1.96106 1.96213 1.97199 1.97362 Alpha virt. eigenvalues -- 2.00423 2.01762 2.04343 2.04713 2.06656 Alpha virt. eigenvalues -- 2.09430 2.11720 2.12014 2.17460 2.19235 Alpha virt. eigenvalues -- 2.21709 2.23106 2.24030 2.27506 2.29315 Alpha virt. eigenvalues -- 2.31992 2.34470 2.35503 2.35718 2.37538 Alpha virt. eigenvalues -- 2.40450 2.41225 2.44528 2.44856 2.47514 Alpha virt. eigenvalues -- 2.48834 2.48936 2.52983 2.55295 2.55306 Alpha virt. eigenvalues -- 2.58023 2.59799 2.60383 2.62418 2.63495 Alpha virt. eigenvalues -- 2.64537 2.66931 2.71443 2.72969 2.73638 Alpha virt. eigenvalues -- 2.76349 2.77594 2.78017 2.79168 2.80527 Alpha virt. eigenvalues -- 2.83740 2.83792 2.89846 2.91975 2.92612 Alpha virt. eigenvalues -- 2.94271 2.96851 3.01813 3.02578 3.09963 Alpha virt. eigenvalues -- 3.23781 3.24197 3.26786 3.28066 3.32415 Alpha virt. eigenvalues -- 3.36585 3.40750 3.42087 3.43590 3.43805 Alpha virt. eigenvalues -- 3.46298 3.54864 3.68317 4.06980 4.30854 Alpha virt. eigenvalues -- 4.32063 4.40417 4.46228 4.56299 4.61652 Alpha virt. eigenvalues -- 4.71134 4.78724 4.85253 5.18243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.519521 0.368769 0.374326 0.263903 0.263903 -0.057664 2 H 0.368769 0.704828 -0.071396 -0.049443 -0.049443 0.001034 3 H 0.374326 -0.071396 0.660504 -0.033436 -0.033436 0.003091 4 O 0.263903 -0.049443 -0.033436 8.269498 -0.049111 0.238323 5 O 0.263903 -0.049443 -0.033436 -0.049111 8.269499 -0.035063 6 C -0.057664 0.001034 0.003091 0.238323 -0.035063 4.845946 7 H 0.006046 -0.000524 0.000239 -0.040463 0.002283 0.376233 8 C 0.000200 0.002628 -0.000425 -0.050365 0.000159 0.340971 9 H -0.000354 0.000095 -0.000004 0.000292 -0.000067 -0.036909 10 C -0.057664 0.001035 0.003091 -0.035063 0.238323 0.329725 11 H 0.006046 -0.000524 0.000239 0.002283 -0.040463 -0.034666 12 C 0.000200 0.002628 -0.000425 0.000159 -0.050365 -0.049707 13 H -0.000354 0.000095 -0.000004 -0.000067 0.000292 0.005618 14 C -0.000023 -0.000089 0.000014 0.000232 0.002762 -0.015515 15 H -0.000009 -0.000003 0.000000 0.000001 0.000072 0.001464 16 H 0.000002 0.000001 0.000000 0.000002 -0.000066 0.000255 17 C -0.000023 -0.000089 0.000014 0.002762 0.000232 -0.034679 18 H -0.000009 -0.000003 0.000000 0.000072 0.000001 -0.006181 19 H 0.000002 0.000001 0.000000 -0.000066 0.000002 0.003676 20 C 0.000881 0.001415 0.000355 0.005529 -0.000904 -0.028221 21 H -0.000091 0.000339 -0.000003 0.000161 -0.000026 0.002052 22 C 0.000881 0.001415 0.000355 -0.000904 0.005529 -0.028178 23 H -0.000091 0.000339 -0.000003 -0.000026 0.000161 0.000113 7 8 9 10 11 12 1 C 0.006046 0.000200 -0.000354 -0.057664 0.006046 0.000200 2 H -0.000524 0.002628 0.000095 0.001035 -0.000524 0.002628 3 H 0.000239 -0.000425 -0.000004 0.003091 0.000239 -0.000425 4 O -0.040463 -0.050365 0.000292 -0.035063 0.002283 0.000159 5 O 0.002283 0.000159 -0.000067 0.238323 -0.040463 -0.050365 6 C 0.376233 0.340971 -0.036909 0.329725 -0.034666 -0.049707 7 H 0.658280 -0.063469 -0.004412 -0.034666 -0.006521 0.002702 8 C -0.063469 5.048920 0.379796 -0.049707 0.002702 0.006709 9 H -0.004412 0.379796 0.639441 0.005618 -0.000200 0.000027 10 C -0.034666 -0.049707 0.005618 4.845946 0.376233 0.340971 11 H -0.006521 0.002702 -0.000200 0.376233 0.658280 -0.063469 12 C 0.002702 0.006709 0.000027 0.340971 -0.063469 5.048920 13 H -0.000200 0.000027 0.000000 -0.036909 -0.004412 0.379796 14 C 0.000629 -0.045521 0.005417 -0.034679 -0.001054 0.328229 15 H -0.000434 0.001110 -0.000165 -0.006181 0.006516 -0.035406 16 H 0.000021 0.001554 -0.000139 0.003676 -0.000221 -0.025167 17 C -0.001054 0.328229 -0.035505 -0.015515 0.000629 -0.045521 18 H 0.006516 -0.035406 -0.002121 0.001464 -0.000434 0.001110 19 H -0.000221 -0.025167 -0.003026 0.000255 0.000021 0.001554 20 C 0.005932 0.359010 -0.036536 -0.028178 0.000918 -0.048447 21 H -0.000182 -0.041205 -0.006249 0.000113 0.000019 0.005272 22 C 0.000918 -0.048447 0.006468 -0.028221 0.005932 0.359010 23 H 0.000019 0.005272 -0.000142 0.002052 -0.000182 -0.041205 13 14 15 16 17 18 1 C -0.000354 -0.000023 -0.000009 0.000002 -0.000023 -0.000009 2 H 0.000095 -0.000089 -0.000003 0.000001 -0.000089 -0.000003 3 H -0.000004 0.000014 0.000000 0.000000 0.000014 0.000000 4 O -0.000067 0.000232 0.000001 0.000002 0.002762 0.000072 5 O 0.000292 0.002762 0.000072 -0.000066 0.000232 0.000001 6 C 0.005618 -0.015515 0.001464 0.000255 -0.034679 -0.006181 7 H -0.000200 0.000629 -0.000434 0.000021 -0.001054 0.006516 8 C 0.000027 -0.045521 0.001110 0.001554 0.328229 -0.035406 9 H 0.000000 0.005417 -0.000165 -0.000139 -0.035505 -0.002121 10 C -0.036909 -0.034679 -0.006181 0.003676 -0.015515 0.001464 11 H -0.004412 -0.001054 0.006516 -0.000221 0.000629 -0.000434 12 C 0.379796 0.328229 -0.035406 -0.025167 -0.045521 0.001110 13 H 0.639441 -0.035505 -0.002121 -0.003026 0.005417 -0.000165 14 C -0.035505 5.002839 0.369313 0.375630 0.353450 -0.032464 15 H -0.002121 0.369313 0.641251 -0.037594 -0.032464 -0.010266 16 H -0.003026 0.375630 -0.037594 0.620854 -0.030842 0.004505 17 C 0.005417 0.353450 -0.032464 -0.030842 5.002840 0.369313 18 H -0.000165 -0.032464 -0.010266 0.004505 0.369313 0.641251 19 H -0.000139 -0.030842 0.004505 -0.011500 0.375630 -0.037594 20 C 0.006468 -0.030044 0.001049 0.002201 -0.032250 0.005070 21 H -0.000142 -0.000059 0.000019 -0.000010 0.002771 -0.000182 22 C -0.036536 -0.032250 0.005070 -0.004839 -0.030044 0.001049 23 H -0.006249 0.002771 -0.000182 0.000564 -0.000059 0.000019 19 20 21 22 23 1 C 0.000002 0.000881 -0.000091 0.000881 -0.000091 2 H 0.000001 0.001415 0.000339 0.001415 0.000339 3 H 0.000000 0.000355 -0.000003 0.000355 -0.000003 4 O -0.000066 0.005529 0.000161 -0.000904 -0.000026 5 O 0.000002 -0.000904 -0.000026 0.005529 0.000161 6 C 0.003676 -0.028221 0.002052 -0.028178 0.000113 7 H -0.000221 0.005932 -0.000182 0.000918 0.000019 8 C -0.025167 0.359010 -0.041205 -0.048447 0.005272 9 H -0.003026 -0.036536 -0.006249 0.006468 -0.000142 10 C 0.000255 -0.028178 0.000113 -0.028221 0.002052 11 H 0.000021 0.000918 0.000019 0.005932 -0.000182 12 C 0.001554 -0.048447 0.005272 0.359010 -0.041205 13 H -0.000139 0.006468 -0.000142 -0.036536 -0.006249 14 C -0.030842 -0.030044 -0.000059 -0.032250 0.002771 15 H 0.004505 0.001049 0.000019 0.005070 -0.000182 16 H -0.011500 0.002201 -0.000010 -0.004839 0.000564 17 C 0.375630 -0.032250 0.002771 -0.030044 -0.000059 18 H -0.037594 0.005070 -0.000182 0.001049 0.000019 19 H 0.620854 -0.004839 0.000564 0.002201 -0.000010 20 C -0.004839 4.897300 0.378766 0.656918 -0.045778 21 H 0.000564 0.378766 0.624987 -0.045778 -0.007262 22 C 0.002201 0.656918 -0.045778 4.897300 0.378766 23 H -0.000010 -0.045778 -0.007262 0.378766 0.624988 Mulliken charges: 1 1 C 0.311604 2 H 0.086889 3 H 0.096903 4 O -0.524272 5 O -0.524272 6 C 0.178282 7 H 0.092329 8 C -0.117574 9 H 0.088675 10 C 0.178282 11 H 0.092329 12 C -0.117574 13 H 0.088675 14 C -0.183242 15 H 0.094456 16 H 0.104139 17 C -0.183242 18 H 0.094456 19 H 0.104139 20 C -0.066614 21 H 0.086124 22 C -0.066614 23 H 0.086124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495396 4 O -0.524272 5 O -0.524272 6 C 0.270611 8 C -0.028899 10 C 0.270611 12 C -0.028899 14 C 0.015353 17 C 0.015352 20 C 0.019510 22 C 0.019510 Electronic spatial extent (au): = 1342.6331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6821 Y= 0.0000 Z= 0.0855 Tot= 1.6843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8163 YY= -66.7489 ZZ= -62.2193 XY= 0.0000 XZ= -2.0038 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8881 YY= -1.8207 ZZ= 2.7088 XY= 0.0000 XZ= -2.0038 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2602 YYY= 0.0000 ZZZ= -1.3467 XYY= 6.8254 XXY= 0.0000 XXZ= 3.2520 XZZ= -5.0513 YZZ= 0.0000 YYZ= 1.5596 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.6974 YYYY= -445.9447 ZZZZ= -350.4344 XXXY= 0.0000 XXXZ= -5.8969 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.2561 ZZZY= 0.0000 XXYY= -250.0865 XXZZ= -222.9235 YYZZ= -128.8366 XXYZ= 0.0000 YYXZ= 0.7191 ZZXY= 0.0000 N-N= 6.749904131558D+02 E-N=-2.515275600343D+03 KE= 4.960501318330D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|DR1615|2 8-Nov-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-2.3423371545,-0.0000764185, 0.2783592877|H,-2.241309675,-0.0000952346,1.3737374579|H,-3.4030671624 ,-0.0000971827,-0.0011476835|O,-1.7235104849,-1.1438505531,-0.27684358 06|O,-1.7235671138,1.143751469,-0.2767976269|C,-0.4347656994,-0.776880 2291,-0.762140186|H,-0.3366577476,-1.186538675,-1.7749349851|C,0.73271 67234,-1.2943384394,0.1150883134|H,0.7138059216,-2.3869106009,0.149092 0834|C,-0.4348054728,0.7768645693,-0.7621115285|H,-0.3367203753,1.1865 650696,-1.7748916282|C,0.7326521141,1.2943495983,0.115134847|H,0.71368 54111,2.3869195645,0.1491784732|C,2.0388951748,0.7778516877,-0.5567513 835|H,2.1043614699,1.1679846309,-1.57948371|H,2.9027001091,1.169387574 9,-0.0128870344|C,2.0389344163,-0.7777505143,-0.556778545|H,2.10442142 46,-1.1678448188,-1.5795242656|H,2.9027584514,-1.1692619327,-0.0129268 173|C,0.6265339148,-0.6693005389,1.4864953376|H,0.5565154749,-1.276609 0448,2.3839087647|C,0.6264997374,0.6692567186,1.4865190341|H,0.5564505 423,1.2765293001,2.3839543756||Version=EM64W-G09RevD.01|State=1-A|HF=- 500.602493|RMSD=3.144e-009|RMSF=2.543e-005|Dipole=0.661653,0.000015,0. 0364405|Quadrupole=-0.647615,-1.3536784,2.0012934,0.0000458,-1.5010692 ,-0.0001067|PG=C01 [X(C9H12O2)]||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 14 minutes 25.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 10:25:02 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_product_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3423371545,-0.0000764185,0.2783592877 H,0,-2.241309675,-0.0000952346,1.3737374579 H,0,-3.4030671624,-0.0000971827,-0.0011476835 O,0,-1.7235104849,-1.1438505531,-0.2768435806 O,0,-1.7235671138,1.143751469,-0.2767976269 C,0,-0.4347656994,-0.7768802291,-0.762140186 H,0,-0.3366577476,-1.186538675,-1.7749349851 C,0,0.7327167234,-1.2943384394,0.1150883134 H,0,0.7138059216,-2.3869106009,0.1490920834 C,0,-0.4348054728,0.7768645693,-0.7621115285 H,0,-0.3367203753,1.1865650696,-1.7748916282 C,0,0.7326521141,1.2943495983,0.115134847 H,0,0.7136854111,2.3869195645,0.1491784732 C,0,2.0388951748,0.7778516877,-0.5567513835 H,0,2.1043614699,1.1679846309,-1.57948371 H,0,2.9027001091,1.1693875749,-0.0128870344 C,0,2.0389344163,-0.7777505143,-0.556778545 H,0,2.1044214246,-1.1678448188,-1.5795242656 H,0,2.9027584514,-1.1692619327,-0.0129268173 C,0,0.6265339148,-0.6693005389,1.4864953376 H,0,0.5565154749,-1.2766090448,2.3839087647 C,0,0.6264997374,0.6692567186,1.4865190341 H,0,0.5564505423,1.2765293001,2.3839543756 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0969 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.414 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.414 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4251 calculate D2E/DX2 analytically ! ! R6 R(5,10) 1.4251 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0969 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.5537 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.5571 calculate D2E/DX2 analytically ! ! R12 R(8,20) 1.5109 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0969 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.5493 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.5571 calculate D2E/DX2 analytically ! ! R17 R(12,22) 1.5109 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0966 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0933 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.5556 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0966 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0933 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0859 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3386 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0316 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.5349 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.5349 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8524 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.8524 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 107.9786 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 108.7339 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 108.7339 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 107.4052 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 113.7423 calculate D2E/DX2 analytically ! ! A11 A(4,6,10) 104.9198 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 109.3088 calculate D2E/DX2 analytically ! ! A13 A(7,6,10) 111.9308 calculate D2E/DX2 analytically ! ! A14 A(8,6,10) 109.5121 calculate D2E/DX2 analytically ! ! A15 A(6,8,9) 109.777 calculate D2E/DX2 analytically ! ! A16 A(6,8,17) 106.0829 calculate D2E/DX2 analytically ! ! A17 A(6,8,20) 108.8334 calculate D2E/DX2 analytically ! ! A18 A(9,8,17) 111.0689 calculate D2E/DX2 analytically ! ! A19 A(9,8,20) 112.5808 calculate D2E/DX2 analytically ! ! A20 A(17,8,20) 108.2625 calculate D2E/DX2 analytically ! ! A21 A(5,10,6) 104.9198 calculate D2E/DX2 analytically ! ! A22 A(5,10,11) 107.4052 calculate D2E/DX2 analytically ! ! A23 A(5,10,12) 113.7422 calculate D2E/DX2 analytically ! ! A24 A(6,10,11) 111.9308 calculate D2E/DX2 analytically ! ! A25 A(6,10,12) 109.512 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 109.3089 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 109.777 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 106.083 calculate D2E/DX2 analytically ! ! A29 A(10,12,22) 108.8333 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 111.0689 calculate D2E/DX2 analytically ! ! A31 A(13,12,22) 112.5808 calculate D2E/DX2 analytically ! ! A32 A(14,12,22) 108.2626 calculate D2E/DX2 analytically ! ! A33 A(12,14,15) 109.5433 calculate D2E/DX2 analytically ! ! A34 A(12,14,16) 109.2308 calculate D2E/DX2 analytically ! ! A35 A(12,14,17) 109.3744 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 106.8209 calculate D2E/DX2 analytically ! ! A37 A(15,14,17) 110.8399 calculate D2E/DX2 analytically ! ! A38 A(16,14,17) 110.9848 calculate D2E/DX2 analytically ! ! A39 A(8,17,14) 109.3744 calculate D2E/DX2 analytically ! ! A40 A(8,17,18) 109.5433 calculate D2E/DX2 analytically ! ! A41 A(8,17,19) 109.2308 calculate D2E/DX2 analytically ! ! A42 A(14,17,18) 110.8399 calculate D2E/DX2 analytically ! ! A43 A(14,17,19) 110.9848 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 106.8209 calculate D2E/DX2 analytically ! ! A45 A(8,20,21) 121.5559 calculate D2E/DX2 analytically ! ! A46 A(8,20,22) 114.4384 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 124.0057 calculate D2E/DX2 analytically ! ! A48 A(12,22,20) 114.4384 calculate D2E/DX2 analytically ! ! A49 A(12,22,23) 121.5559 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 124.0057 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,6) -99.304 calculate D2E/DX2 analytically ! ! D2 D(3,1,4,6) 139.7376 calculate D2E/DX2 analytically ! ! D3 D(5,1,4,6) 21.7177 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,10) 99.3041 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,10) -139.7375 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) -21.7175 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,7) -132.2596 calculate D2E/DX2 analytically ! ! D8 D(1,4,6,8) 106.646 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,10) -13.0116 calculate D2E/DX2 analytically ! ! D10 D(1,5,10,6) 13.0113 calculate D2E/DX2 analytically ! ! D11 D(1,5,10,11) 132.2593 calculate D2E/DX2 analytically ! ! D12 D(1,5,10,12) -106.6462 calculate D2E/DX2 analytically ! ! D13 D(4,6,8,9) 60.8329 calculate D2E/DX2 analytically ! ! D14 D(4,6,8,17) -179.0842 calculate D2E/DX2 analytically ! ! D15 D(4,6,8,20) -62.7938 calculate D2E/DX2 analytically ! ! D16 D(7,6,8,9) -59.1916 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,17) 60.8913 calculate D2E/DX2 analytically ! ! D18 D(7,6,8,20) 177.1817 calculate D2E/DX2 analytically ! ! D19 D(10,6,8,9) 177.851 calculate D2E/DX2 analytically ! ! D20 D(10,6,8,17) -62.0661 calculate D2E/DX2 analytically ! ! D21 D(10,6,8,20) 54.2244 calculate D2E/DX2 analytically ! ! D22 D(4,6,10,5) 0.0002 calculate D2E/DX2 analytically ! ! D23 D(4,6,10,11) -116.167 calculate D2E/DX2 analytically ! ! D24 D(4,6,10,12) 122.4441 calculate D2E/DX2 analytically ! ! D25 D(7,6,10,5) 116.1673 calculate D2E/DX2 analytically ! ! D26 D(7,6,10,11) 0.0001 calculate D2E/DX2 analytically ! ! D27 D(7,6,10,12) -121.3888 calculate D2E/DX2 analytically ! ! D28 D(8,6,10,5) -122.4438 calculate D2E/DX2 analytically ! ! D29 D(8,6,10,11) 121.389 calculate D2E/DX2 analytically ! ! D30 D(8,6,10,12) 0.0001 calculate D2E/DX2 analytically ! ! D31 D(6,8,17,14) 61.9746 calculate D2E/DX2 analytically ! ! D32 D(6,8,17,18) -59.6932 calculate D2E/DX2 analytically ! ! D33 D(6,8,17,19) -176.3758 calculate D2E/DX2 analytically ! ! D34 D(9,8,17,14) -178.7872 calculate D2E/DX2 analytically ! ! D35 D(9,8,17,18) 59.545 calculate D2E/DX2 analytically ! ! D36 D(9,8,17,19) -57.1376 calculate D2E/DX2 analytically ! ! D37 D(20,8,17,14) -54.7003 calculate D2E/DX2 analytically ! ! D38 D(20,8,17,18) -176.3681 calculate D2E/DX2 analytically ! ! D39 D(20,8,17,19) 66.9493 calculate D2E/DX2 analytically ! ! D40 D(6,8,20,21) 122.8279 calculate D2E/DX2 analytically ! ! D41 D(6,8,20,22) -57.1376 calculate D2E/DX2 analytically ! ! D42 D(9,8,20,21) 0.8882 calculate D2E/DX2 analytically ! ! D43 D(9,8,20,22) -179.0773 calculate D2E/DX2 analytically ! ! D44 D(17,8,20,21) -122.2884 calculate D2E/DX2 analytically ! ! D45 D(17,8,20,22) 57.7461 calculate D2E/DX2 analytically ! ! D46 D(5,10,12,13) -60.8329 calculate D2E/DX2 analytically ! ! D47 D(5,10,12,14) 179.0841 calculate D2E/DX2 analytically ! ! D48 D(5,10,12,22) 62.7936 calculate D2E/DX2 analytically ! ! D49 D(6,10,12,13) -177.851 calculate D2E/DX2 analytically ! ! D50 D(6,10,12,14) 62.066 calculate D2E/DX2 analytically ! ! D51 D(6,10,12,22) -54.2245 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,13) 59.1916 calculate D2E/DX2 analytically ! ! D53 D(11,10,12,14) -60.8913 calculate D2E/DX2 analytically ! ! D54 D(11,10,12,22) -177.1818 calculate D2E/DX2 analytically ! ! D55 D(10,12,14,15) 59.6931 calculate D2E/DX2 analytically ! ! D56 D(10,12,14,16) 176.3757 calculate D2E/DX2 analytically ! ! D57 D(10,12,14,17) -61.9747 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,15) -59.5451 calculate D2E/DX2 analytically ! ! D59 D(13,12,14,16) 57.1375 calculate D2E/DX2 analytically ! ! D60 D(13,12,14,17) 178.7871 calculate D2E/DX2 analytically ! ! D61 D(22,12,14,15) 176.368 calculate D2E/DX2 analytically ! ! D62 D(22,12,14,16) -66.9494 calculate D2E/DX2 analytically ! ! D63 D(22,12,14,17) 54.7002 calculate D2E/DX2 analytically ! ! D64 D(10,12,22,20) 57.1377 calculate D2E/DX2 analytically ! ! D65 D(10,12,22,23) -122.8278 calculate D2E/DX2 analytically ! ! D66 D(13,12,22,20) 179.0773 calculate D2E/DX2 analytically ! ! D67 D(13,12,22,23) -0.8883 calculate D2E/DX2 analytically ! ! D68 D(14,12,22,20) -57.746 calculate D2E/DX2 analytically ! ! D69 D(14,12,22,23) 122.2885 calculate D2E/DX2 analytically ! ! D70 D(12,14,17,8) 0.0001 calculate D2E/DX2 analytically ! ! D71 D(12,14,17,18) 120.8828 calculate D2E/DX2 analytically ! ! D72 D(12,14,17,19) -120.5858 calculate D2E/DX2 analytically ! ! D73 D(15,14,17,8) -120.8827 calculate D2E/DX2 analytically ! ! D74 D(15,14,17,18) 0.0001 calculate D2E/DX2 analytically ! ! D75 D(15,14,17,19) 118.5315 calculate D2E/DX2 analytically ! ! D76 D(16,14,17,8) 120.5859 calculate D2E/DX2 analytically ! ! D77 D(16,14,17,18) -118.5313 calculate D2E/DX2 analytically ! ! D78 D(16,14,17,19) 0.0001 calculate D2E/DX2 analytically ! ! D79 D(8,20,22,12) -0.0001 calculate D2E/DX2 analytically ! ! D80 D(8,20,22,23) 179.9645 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,12) -179.9645 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.0 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 -2.342337 -0.000076 0.278359 2 1 0 -2.241310 -0.000095 1.373737 3 1 0 -3.403067 -0.000097 -0.001148 4 8 0 -1.723510 -1.143851 -0.276844 5 8 0 -1.723567 1.143751 -0.276798 6 6 0 -0.434766 -0.776880 -0.762140 7 1 0 -0.336658 -1.186539 -1.774935 8 6 0 0.732717 -1.294338 0.115088 9 1 0 0.713806 -2.386911 0.149092 10 6 0 -0.434805 0.776865 -0.762112 11 1 0 -0.336720 1.186565 -1.774892 12 6 0 0.732652 1.294350 0.115135 13 1 0 0.713685 2.386920 0.149178 14 6 0 2.038895 0.777852 -0.556751 15 1 0 2.104361 1.167985 -1.579484 16 1 0 2.902700 1.169388 -0.012887 17 6 0 2.038934 -0.777751 -0.556779 18 1 0 2.104421 -1.167845 -1.579524 19 1 0 2.902758 -1.169262 -0.012927 20 6 0 0.626534 -0.669301 1.486495 21 1 0 0.556515 -1.276609 2.383909 22 6 0 0.626500 0.669257 1.486519 23 1 0 0.556451 1.276529 2.383954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100027 0.000000 3 H 1.096938 1.799997 0.000000 4 O 1.414007 2.073815 2.050632 0.000000 5 O 1.414008 2.073815 2.050632 2.287602 0.000000 6 C 2.307573 2.903269 3.161221 1.425147 2.363344 7 H 3.105875 3.866456 3.735884 2.041926 3.098094 8 C 3.340319 3.479094 4.335122 2.491849 3.482985 9 H 3.879910 3.991159 4.761102 2.768958 4.311351 10 C 2.307573 2.903270 3.161220 2.363343 1.425146 11 H 3.105874 3.866457 3.735882 3.098092 2.041926 12 C 3.340320 3.479097 4.335123 3.482987 2.491847 13 H 3.879911 3.991163 4.761103 4.311352 2.768957 14 C 4.527447 4.759427 5.525292 4.234027 3.790565 15 H 4.958737 5.382451 5.846993 4.657688 4.043589 16 H 5.381718 5.454471 6.413309 5.179051 4.633860 17 C 4.527447 4.759425 5.525292 3.790565 4.234026 18 H 4.958737 5.382450 5.846994 4.043589 4.657689 19 H 5.381716 5.454468 6.413308 4.633860 5.179049 20 C 3.274393 2.947045 4.347252 2.976117 3.452439 21 H 3.803449 3.236937 4.795443 3.506529 4.258671 22 C 3.274393 2.947046 4.347252 3.452442 2.976112 23 H 3.803449 3.236938 4.795442 4.258674 3.506524 6 7 8 9 10 6 C 0.000000 7 H 1.096904 0.000000 8 C 1.549293 2.174252 0.000000 9 H 2.177558 2.499249 1.093265 0.000000 10 C 1.553745 2.211424 2.534259 3.486986 0.000000 11 H 2.211424 2.373104 3.297060 4.192260 1.096904 12 C 2.534259 3.297058 2.588688 3.681465 1.549293 13 H 3.486986 4.192259 3.681465 4.773830 2.177558 14 C 2.928886 3.314521 2.539969 3.502827 2.482210 15 H 3.301169 3.397139 3.288772 4.190334 2.696005 16 H 3.935482 4.375916 3.285598 4.179085 3.443015 17 C 2.482210 2.700824 1.557072 2.200821 2.928887 18 H 2.696005 2.448959 2.183870 2.531412 3.301171 19 H 3.443015 3.687654 2.177410 2.510066 3.935482 20 C 2.488833 3.439797 1.510862 2.178634 2.876468 21 H 3.336164 4.254627 2.275721 2.500383 3.885475 22 C 2.876467 3.874110 2.397459 3.337138 2.488833 23 H 3.885474 4.915354 3.433392 4.294201 3.336163 11 12 13 14 15 11 H 0.000000 12 C 2.174253 0.000000 13 H 2.499250 1.093265 0.000000 14 C 2.700826 1.557072 2.200822 0.000000 15 H 2.448961 2.183870 2.531414 1.096572 0.000000 16 H 3.687655 2.177410 2.510067 1.093274 1.758287 17 C 3.314524 2.539968 3.502827 1.555602 2.199112 18 H 3.397144 3.288772 4.190335 2.199112 2.335829 19 H 4.375919 3.285596 4.179084 2.198467 2.924767 20 C 3.874112 2.397460 3.337138 2.874695 3.867792 21 H 4.915355 3.433393 4.294201 3.881461 4.907173 22 C 3.439797 1.510862 2.178634 2.486284 3.439939 23 H 4.254627 2.275721 2.500383 3.330776 4.256366 16 17 18 19 20 16 H 0.000000 17 C 2.198467 0.000000 18 H 2.924766 1.096572 0.000000 19 H 2.338650 1.093274 1.758287 0.000000 20 C 3.287834 2.486283 3.439938 2.771178 0.000000 21 H 4.151158 3.330776 4.256365 3.355771 1.085853 22 C 2.771180 2.874694 3.867792 3.287832 1.338557 23 H 3.355773 3.881460 4.907172 4.151156 2.143968 21 22 23 21 H 0.000000 22 C 2.143968 0.000000 23 H 2.553138 1.085853 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 -2.343182 0.000000 0.284167 2 1 0 -2.237516 0.000000 1.379108 3 1 0 -3.405087 0.000001 0.009156 4 8 0 -1.726742 -1.143801 -0.273630 5 8 0 -1.726740 1.143801 -0.273628 6 6 0 -0.440055 -0.776873 -0.764388 7 1 0 -0.346248 -1.186553 -1.777581 8 6 0 0.731120 -1.294344 0.107898 9 1 0 0.712325 -2.386915 0.142002 10 6 0 -0.440055 0.776872 -0.764389 11 1 0 -0.346250 1.186550 -1.777584 12 6 0 0.731121 1.294344 0.107894 13 1 0 0.712327 2.386915 0.141996 14 6 0 2.034493 0.777800 -0.569509 15 1 0 2.095637 1.167911 -1.592517 16 1 0 2.900604 1.169324 -0.029316 17 6 0 2.034493 -0.777802 -0.569506 18 1 0 2.095637 -1.167918 -1.592513 19 1 0 2.900603 -1.169325 -0.029311 20 6 0 0.630763 -0.669277 1.479730 21 1 0 0.564531 -1.276566 2.377444 22 6 0 0.630763 0.669280 1.479728 23 1 0 0.564531 1.276572 2.377440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410119 1.1626821 1.0597024 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9904131558 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_product_b3lyp.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=329173426. 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) = -500.602493011 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.58D+01 3.69D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.59D+01 8.97D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-01 6.46D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.75D-04 2.92D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.46D-07 1.09D-04. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.98D-10 2.45D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.77D-13 9.69D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 4.51D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 88.79 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14846 -10.27118 -10.23801 -10.23783 Alpha occ. eigenvalues -- -10.19247 -10.19244 -10.18912 -10.18894 -10.18236 Alpha occ. eigenvalues -- -10.18151 -1.07916 -0.98875 -0.86362 -0.75204 Alpha occ. eigenvalues -- -0.75105 -0.74240 -0.63939 -0.61370 -0.59422 Alpha occ. eigenvalues -- -0.59263 -0.52813 -0.49879 -0.49682 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43755 -0.42497 -0.40959 -0.39964 Alpha occ. eigenvalues -- -0.39236 -0.38012 -0.37732 -0.34884 -0.34463 Alpha occ. eigenvalues -- -0.32567 -0.30880 -0.30208 -0.26240 -0.25768 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01653 0.07618 0.09726 0.11680 0.12598 Alpha virt. eigenvalues -- 0.13929 0.14517 0.14535 0.16163 0.16320 Alpha virt. eigenvalues -- 0.16479 0.18386 0.18532 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21100 0.22345 0.22814 0.23743 0.23951 Alpha virt. eigenvalues -- 0.25606 0.28251 0.31534 0.34348 0.40991 Alpha virt. eigenvalues -- 0.41252 0.47669 0.50452 0.52355 0.53029 Alpha virt. eigenvalues -- 0.53929 0.55577 0.55956 0.58072 0.59376 Alpha virt. eigenvalues -- 0.60287 0.61369 0.63373 0.63719 0.65147 Alpha virt. eigenvalues -- 0.67809 0.68372 0.69700 0.72238 0.74456 Alpha virt. eigenvalues -- 0.78935 0.79157 0.80505 0.80640 0.81950 Alpha virt. eigenvalues -- 0.82979 0.83537 0.83968 0.84307 0.85231 Alpha virt. eigenvalues -- 0.87130 0.87785 0.88197 0.90556 0.91704 Alpha virt. eigenvalues -- 0.93042 0.93923 0.95278 0.95799 0.99802 Alpha virt. eigenvalues -- 1.04394 1.07449 1.09902 1.12512 1.15947 Alpha virt. eigenvalues -- 1.18571 1.20358 1.24453 1.25181 1.28708 Alpha virt. eigenvalues -- 1.36654 1.37521 1.43006 1.45284 1.46487 Alpha virt. eigenvalues -- 1.52170 1.52180 1.61263 1.61897 1.63151 Alpha virt. eigenvalues -- 1.63750 1.64348 1.68291 1.70679 1.71446 Alpha virt. eigenvalues -- 1.74745 1.76993 1.77654 1.79041 1.83582 Alpha virt. eigenvalues -- 1.86622 1.87977 1.89607 1.89937 1.92393 Alpha virt. eigenvalues -- 1.95562 1.96106 1.96213 1.97199 1.97362 Alpha virt. eigenvalues -- 2.00423 2.01762 2.04343 2.04713 2.06656 Alpha virt. eigenvalues -- 2.09430 2.11720 2.12014 2.17460 2.19235 Alpha virt. eigenvalues -- 2.21709 2.23106 2.24030 2.27506 2.29315 Alpha virt. eigenvalues -- 2.31992 2.34470 2.35503 2.35718 2.37538 Alpha virt. eigenvalues -- 2.40450 2.41225 2.44528 2.44856 2.47514 Alpha virt. eigenvalues -- 2.48834 2.48936 2.52983 2.55295 2.55306 Alpha virt. eigenvalues -- 2.58023 2.59799 2.60383 2.62418 2.63495 Alpha virt. eigenvalues -- 2.64537 2.66931 2.71443 2.72969 2.73638 Alpha virt. eigenvalues -- 2.76349 2.77594 2.78017 2.79168 2.80527 Alpha virt. eigenvalues -- 2.83740 2.83792 2.89846 2.91975 2.92612 Alpha virt. eigenvalues -- 2.94271 2.96851 3.01813 3.02578 3.09963 Alpha virt. eigenvalues -- 3.23781 3.24197 3.26786 3.28066 3.32415 Alpha virt. eigenvalues -- 3.36585 3.40750 3.42087 3.43590 3.43805 Alpha virt. eigenvalues -- 3.46298 3.54864 3.68317 4.06980 4.30854 Alpha virt. eigenvalues -- 4.32063 4.40417 4.46228 4.56299 4.61652 Alpha virt. eigenvalues -- 4.71134 4.78724 4.85253 5.18243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.519520 0.368769 0.374326 0.263903 0.263903 -0.057664 2 H 0.368769 0.704828 -0.071396 -0.049443 -0.049443 0.001034 3 H 0.374326 -0.071396 0.660504 -0.033436 -0.033436 0.003091 4 O 0.263903 -0.049443 -0.033436 8.269498 -0.049111 0.238323 5 O 0.263903 -0.049443 -0.033436 -0.049111 8.269499 -0.035063 6 C -0.057664 0.001034 0.003091 0.238323 -0.035063 4.845946 7 H 0.006046 -0.000524 0.000239 -0.040463 0.002283 0.376233 8 C 0.000200 0.002628 -0.000425 -0.050365 0.000159 0.340971 9 H -0.000354 0.000095 -0.000004 0.000292 -0.000067 -0.036909 10 C -0.057664 0.001035 0.003091 -0.035063 0.238323 0.329725 11 H 0.006046 -0.000524 0.000239 0.002283 -0.040463 -0.034666 12 C 0.000200 0.002628 -0.000425 0.000159 -0.050365 -0.049707 13 H -0.000354 0.000095 -0.000004 -0.000067 0.000292 0.005618 14 C -0.000023 -0.000089 0.000014 0.000232 0.002762 -0.015515 15 H -0.000009 -0.000003 0.000000 0.000001 0.000072 0.001464 16 H 0.000002 0.000001 0.000000 0.000002 -0.000066 0.000255 17 C -0.000023 -0.000089 0.000014 0.002762 0.000232 -0.034679 18 H -0.000009 -0.000003 0.000000 0.000072 0.000001 -0.006181 19 H 0.000002 0.000001 0.000000 -0.000066 0.000002 0.003676 20 C 0.000881 0.001415 0.000355 0.005529 -0.000904 -0.028221 21 H -0.000091 0.000339 -0.000003 0.000161 -0.000026 0.002052 22 C 0.000881 0.001415 0.000355 -0.000904 0.005529 -0.028178 23 H -0.000091 0.000339 -0.000003 -0.000026 0.000161 0.000113 7 8 9 10 11 12 1 C 0.006046 0.000200 -0.000354 -0.057664 0.006046 0.000200 2 H -0.000524 0.002628 0.000095 0.001035 -0.000524 0.002628 3 H 0.000239 -0.000425 -0.000004 0.003091 0.000239 -0.000425 4 O -0.040463 -0.050365 0.000292 -0.035063 0.002283 0.000159 5 O 0.002283 0.000159 -0.000067 0.238323 -0.040463 -0.050365 6 C 0.376233 0.340971 -0.036909 0.329725 -0.034666 -0.049707 7 H 0.658280 -0.063469 -0.004412 -0.034666 -0.006521 0.002702 8 C -0.063469 5.048920 0.379796 -0.049707 0.002702 0.006709 9 H -0.004412 0.379796 0.639441 0.005618 -0.000200 0.000027 10 C -0.034666 -0.049707 0.005618 4.845946 0.376233 0.340971 11 H -0.006521 0.002702 -0.000200 0.376233 0.658280 -0.063469 12 C 0.002702 0.006709 0.000027 0.340971 -0.063469 5.048920 13 H -0.000200 0.000027 0.000000 -0.036909 -0.004412 0.379796 14 C 0.000629 -0.045521 0.005417 -0.034679 -0.001054 0.328229 15 H -0.000434 0.001110 -0.000165 -0.006181 0.006516 -0.035406 16 H 0.000021 0.001554 -0.000139 0.003676 -0.000221 -0.025167 17 C -0.001054 0.328229 -0.035505 -0.015515 0.000629 -0.045521 18 H 0.006516 -0.035406 -0.002121 0.001464 -0.000434 0.001110 19 H -0.000221 -0.025167 -0.003026 0.000255 0.000021 0.001554 20 C 0.005932 0.359010 -0.036536 -0.028178 0.000918 -0.048447 21 H -0.000182 -0.041205 -0.006249 0.000113 0.000019 0.005272 22 C 0.000918 -0.048447 0.006468 -0.028221 0.005932 0.359010 23 H 0.000019 0.005272 -0.000142 0.002052 -0.000182 -0.041205 13 14 15 16 17 18 1 C -0.000354 -0.000023 -0.000009 0.000002 -0.000023 -0.000009 2 H 0.000095 -0.000089 -0.000003 0.000001 -0.000089 -0.000003 3 H -0.000004 0.000014 0.000000 0.000000 0.000014 0.000000 4 O -0.000067 0.000232 0.000001 0.000002 0.002762 0.000072 5 O 0.000292 0.002762 0.000072 -0.000066 0.000232 0.000001 6 C 0.005618 -0.015515 0.001464 0.000255 -0.034679 -0.006181 7 H -0.000200 0.000629 -0.000434 0.000021 -0.001054 0.006516 8 C 0.000027 -0.045521 0.001110 0.001554 0.328229 -0.035406 9 H 0.000000 0.005417 -0.000165 -0.000139 -0.035505 -0.002121 10 C -0.036909 -0.034679 -0.006181 0.003676 -0.015515 0.001464 11 H -0.004412 -0.001054 0.006516 -0.000221 0.000629 -0.000434 12 C 0.379796 0.328229 -0.035406 -0.025167 -0.045521 0.001110 13 H 0.639441 -0.035505 -0.002121 -0.003026 0.005417 -0.000165 14 C -0.035505 5.002839 0.369313 0.375630 0.353450 -0.032464 15 H -0.002121 0.369313 0.641250 -0.037594 -0.032464 -0.010266 16 H -0.003026 0.375630 -0.037594 0.620854 -0.030842 0.004505 17 C 0.005417 0.353450 -0.032464 -0.030842 5.002840 0.369313 18 H -0.000165 -0.032464 -0.010266 0.004505 0.369313 0.641251 19 H -0.000139 -0.030842 0.004505 -0.011500 0.375630 -0.037594 20 C 0.006468 -0.030044 0.001049 0.002201 -0.032250 0.005070 21 H -0.000142 -0.000059 0.000019 -0.000010 0.002771 -0.000182 22 C -0.036536 -0.032250 0.005070 -0.004839 -0.030044 0.001049 23 H -0.006249 0.002771 -0.000182 0.000564 -0.000059 0.000019 19 20 21 22 23 1 C 0.000002 0.000881 -0.000091 0.000881 -0.000091 2 H 0.000001 0.001415 0.000339 0.001415 0.000339 3 H 0.000000 0.000355 -0.000003 0.000355 -0.000003 4 O -0.000066 0.005529 0.000161 -0.000904 -0.000026 5 O 0.000002 -0.000904 -0.000026 0.005529 0.000161 6 C 0.003676 -0.028221 0.002052 -0.028178 0.000113 7 H -0.000221 0.005932 -0.000182 0.000918 0.000019 8 C -0.025167 0.359010 -0.041205 -0.048447 0.005272 9 H -0.003026 -0.036536 -0.006249 0.006468 -0.000142 10 C 0.000255 -0.028178 0.000113 -0.028221 0.002052 11 H 0.000021 0.000918 0.000019 0.005932 -0.000182 12 C 0.001554 -0.048447 0.005272 0.359010 -0.041205 13 H -0.000139 0.006468 -0.000142 -0.036536 -0.006249 14 C -0.030842 -0.030044 -0.000059 -0.032250 0.002771 15 H 0.004505 0.001049 0.000019 0.005070 -0.000182 16 H -0.011500 0.002201 -0.000010 -0.004839 0.000564 17 C 0.375630 -0.032250 0.002771 -0.030044 -0.000059 18 H -0.037594 0.005070 -0.000182 0.001049 0.000019 19 H 0.620854 -0.004839 0.000564 0.002201 -0.000010 20 C -0.004839 4.897300 0.378766 0.656918 -0.045778 21 H 0.000564 0.378766 0.624987 -0.045778 -0.007262 22 C 0.002201 0.656918 -0.045778 4.897300 0.378766 23 H -0.000010 -0.045778 -0.007262 0.378766 0.624987 Mulliken charges: 1 1 C 0.311604 2 H 0.086889 3 H 0.096903 4 O -0.524272 5 O -0.524272 6 C 0.178282 7 H 0.092329 8 C -0.117574 9 H 0.088675 10 C 0.178282 11 H 0.092329 12 C -0.117574 13 H 0.088675 14 C -0.183242 15 H 0.094456 16 H 0.104139 17 C -0.183242 18 H 0.094456 19 H 0.104139 20 C -0.066614 21 H 0.086124 22 C -0.066614 23 H 0.086124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495396 4 O -0.524272 5 O -0.524272 6 C 0.270610 8 C -0.028899 10 C 0.270610 12 C -0.028899 14 C 0.015352 17 C 0.015352 20 C 0.019510 22 C 0.019510 APT charges: 1 1 C 0.831808 2 H -0.089912 3 H -0.077305 4 O -0.686340 5 O -0.686340 6 C 0.431624 7 H -0.068002 8 C 0.046963 9 H -0.040727 10 C 0.431624 11 H -0.068002 12 C 0.046963 13 H -0.040727 14 C 0.088324 15 H -0.041041 16 H -0.039219 17 C 0.088324 18 H -0.041041 19 H -0.039219 20 C -0.037391 21 H 0.013513 22 C -0.037391 23 H 0.013513 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.664591 4 O -0.686340 5 O -0.686340 6 C 0.363623 8 C 0.006236 10 C 0.363622 12 C 0.006236 14 C 0.008064 17 C 0.008064 20 C -0.023878 22 C -0.023877 Electronic spatial extent (au): = 1342.6331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6821 Y= 0.0000 Z= 0.0855 Tot= 1.6843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8163 YY= -66.7489 ZZ= -62.2193 XY= 0.0000 XZ= -2.0038 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8881 YY= -1.8207 ZZ= 2.7088 XY= 0.0000 XZ= -2.0038 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2602 YYY= 0.0000 ZZZ= -1.3467 XYY= 6.8254 XXY= 0.0000 XXZ= 3.2520 XZZ= -5.0513 YZZ= 0.0000 YYZ= 1.5596 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.6974 YYYY= -445.9447 ZZZZ= -350.4344 XXXY= 0.0000 XXXZ= -5.8969 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.2561 ZZZY= 0.0000 XXYY= -250.0865 XXZZ= -222.9235 YYZZ= -128.8366 XXYZ= 0.0000 YYXZ= 0.7191 ZZXY= 0.0000 N-N= 6.749904131558D+02 E-N=-2.515275598524D+03 KE= 4.960501311613D+02 Exact polarizability: 92.519 0.000 88.038 -4.592 0.000 85.805 Approx polarizability: 122.969 0.000 143.902 -5.987 0.000 127.401 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 --- -5.7509 0.0007 0.0008 0.0013 8.9647 9.7638 Low frequencies --- 81.6780 182.0270 221.3637 Diagonal vibrational polarizability: 11.7438863 3.6672020 7.3556864 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 -- 81.6777 182.0219 221.3632 Red. masses -- 4.7960 2.3122 1.8428 Frc consts -- 0.0189 0.0451 0.0532 IR Inten -- 0.0605 6.1232 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 2 1 0.00 0.40 0.00 0.63 0.00 0.16 0.00 -0.07 0.00 3 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 4 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 5 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 6 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 7 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 8 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 9 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 10 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 11 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 12 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 13 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 14 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 15 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 16 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 17 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 18 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 19 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 20 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 21 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 22 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 23 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 4 5 6 A A A Frequencies -- 223.5804 340.8187 349.3586 Red. masses -- 4.2667 4.5494 2.4978 Frc consts -- 0.1257 0.3114 0.1796 IR Inten -- 6.0033 0.1453 0.9582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 -0.12 0.00 0.08 0.00 -0.01 2 1 -0.26 0.00 0.06 0.00 -0.02 0.00 0.07 0.00 -0.02 3 1 0.04 0.00 -0.20 0.00 -0.32 0.00 0.08 0.00 -0.02 4 8 0.10 -0.02 0.20 0.21 -0.04 0.10 0.07 0.00 -0.01 5 8 0.10 0.02 0.20 -0.21 -0.04 -0.10 0.07 0.00 -0.01 6 6 0.00 0.00 -0.06 0.06 0.18 -0.05 0.08 -0.01 0.04 7 1 -0.14 -0.01 -0.07 0.05 0.27 -0.09 0.12 0.00 0.04 8 6 0.02 0.00 -0.11 -0.06 0.05 -0.04 0.03 0.00 0.07 9 1 0.02 0.00 -0.12 -0.29 0.06 -0.03 0.04 0.00 0.08 10 6 0.00 0.00 -0.06 -0.06 0.18 0.05 0.08 0.01 0.04 11 1 -0.14 0.01 -0.07 -0.05 0.27 0.09 0.12 0.00 0.04 12 6 0.02 0.00 -0.11 0.06 0.05 0.04 0.03 0.00 0.07 13 1 0.02 0.00 -0.12 0.29 0.06 0.03 0.04 0.00 0.08 14 6 0.09 0.00 0.04 0.04 -0.16 0.04 -0.09 0.00 -0.13 15 1 0.21 0.00 0.04 0.16 -0.12 0.06 -0.34 0.00 -0.15 16 1 0.02 0.00 0.14 0.04 -0.26 0.12 0.05 0.00 -0.35 17 6 0.09 0.00 0.04 -0.04 -0.16 -0.04 -0.09 0.00 -0.13 18 1 0.21 0.00 0.04 -0.16 -0.12 -0.06 -0.34 0.00 -0.15 19 1 0.02 0.00 0.14 -0.04 -0.26 -0.12 0.05 0.00 -0.35 20 6 -0.20 0.00 -0.12 -0.04 0.06 -0.03 -0.12 0.00 0.07 21 1 -0.44 0.00 -0.14 -0.09 0.03 -0.05 -0.37 0.00 0.05 22 6 -0.20 0.00 -0.12 0.04 0.06 0.03 -0.12 0.00 0.07 23 1 -0.44 0.00 -0.14 0.09 0.03 0.05 -0.37 0.00 0.05 7 8 9 A A A Frequencies -- 408.1500 482.9105 567.7056 Red. masses -- 4.3937 3.6622 4.1668 Frc consts -- 0.4312 0.5032 0.7912 IR Inten -- 0.3880 1.3642 1.0339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.12 0.00 -0.04 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 3 1 0.00 -0.02 0.00 0.14 0.00 -0.15 0.00 -0.13 0.00 4 8 0.05 0.10 -0.06 0.16 -0.01 0.05 0.10 0.07 -0.03 5 8 -0.05 0.10 0.06 0.16 0.01 0.05 -0.10 0.07 0.03 6 6 0.08 0.06 0.05 0.03 0.00 -0.10 0.09 0.04 0.08 7 1 0.15 0.04 0.06 0.04 -0.04 -0.09 0.21 -0.03 0.12 8 6 0.13 -0.05 0.05 -0.15 -0.02 -0.01 0.03 -0.05 0.16 9 1 0.01 -0.05 0.04 -0.22 -0.01 -0.01 0.06 -0.06 -0.05 10 6 -0.08 0.06 -0.05 0.03 0.00 -0.10 -0.09 0.04 -0.08 11 1 -0.15 0.04 -0.06 0.04 0.04 -0.09 -0.21 -0.03 -0.12 12 6 -0.13 -0.05 -0.05 -0.15 0.02 -0.01 -0.03 -0.05 -0.16 13 1 -0.01 -0.05 -0.04 -0.22 0.01 -0.01 -0.06 -0.06 0.05 14 6 -0.09 -0.12 0.01 -0.19 0.01 0.07 0.04 0.08 -0.05 15 1 -0.04 -0.12 0.02 -0.14 -0.02 0.06 0.30 0.09 -0.03 16 1 -0.15 -0.06 0.06 -0.18 -0.02 0.08 -0.10 0.07 0.19 17 6 0.09 -0.12 -0.01 -0.19 -0.01 0.07 -0.04 0.08 0.05 18 1 0.04 -0.12 -0.02 -0.14 0.02 0.06 -0.30 0.09 0.03 19 1 0.15 -0.06 -0.06 -0.18 0.02 0.08 0.10 0.07 -0.19 20 6 0.26 -0.03 0.05 0.03 0.00 0.00 -0.14 -0.16 0.14 21 1 0.52 0.00 0.09 0.49 0.00 0.03 -0.30 -0.03 0.22 22 6 -0.26 -0.03 -0.05 0.03 0.00 0.00 0.14 -0.16 -0.14 23 1 -0.52 0.00 -0.09 0.49 0.00 0.03 0.30 -0.03 -0.22 10 11 12 A A A Frequencies -- 640.7494 652.2751 734.2311 Red. masses -- 5.7651 4.1184 1.7778 Frc consts -- 1.3945 1.0324 0.5647 IR Inten -- 1.0391 0.0456 36.6869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 2 1 -0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 0.03 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 4 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 0.06 -0.01 5 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 -0.06 -0.01 6 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 0.04 0.01 0.05 7 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 0.01 0.05 0.03 8 6 -0.02 0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 9 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 -0.02 -0.03 0.01 10 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 11 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 0.01 -0.05 0.03 12 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 13 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 -0.02 0.03 0.01 14 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 15 1 -0.04 0.03 -0.05 0.11 -0.02 -0.12 -0.03 -0.02 -0.05 16 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 0.10 0.07 -0.11 17 6 0.12 0.04 -0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 18 1 -0.04 -0.03 -0.05 -0.11 -0.02 0.12 -0.03 0.02 -0.05 19 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 0.10 -0.07 -0.11 20 6 -0.04 0.01 0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 21 1 0.22 -0.22 0.10 0.38 -0.09 0.10 0.65 0.03 0.05 22 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 -0.13 0.00 -0.03 23 1 0.22 0.22 0.10 -0.38 -0.09 -0.10 0.65 -0.03 0.05 13 14 15 A A A Frequencies -- 743.5056 788.6933 811.4986 Red. masses -- 6.5945 2.0859 4.7984 Frc consts -- 2.1478 0.7645 1.8617 IR Inten -- 4.6890 4.7107 6.4228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.12 0.04 0.00 -0.03 0.00 0.03 0.00 2 1 -0.39 0.00 0.18 0.09 0.00 -0.04 0.00 -0.03 0.00 3 1 -0.11 0.00 -0.04 0.04 0.00 0.00 0.00 -0.30 0.00 4 8 0.05 0.38 -0.03 0.02 -0.03 -0.02 0.18 0.14 -0.04 5 8 0.05 -0.38 -0.03 0.02 0.03 -0.02 -0.18 0.14 0.04 6 6 0.07 0.14 -0.03 0.02 0.07 0.14 0.03 -0.20 -0.09 7 1 0.00 0.01 0.02 0.11 0.22 0.09 0.06 -0.23 -0.09 8 6 -0.01 0.05 -0.02 -0.05 0.09 -0.05 -0.06 -0.04 -0.03 9 1 -0.12 0.06 -0.08 -0.09 0.09 -0.10 0.21 -0.05 0.10 10 6 0.07 -0.14 -0.03 0.02 -0.07 0.14 -0.03 -0.20 0.09 11 1 0.00 -0.01 0.02 0.11 -0.22 0.09 -0.06 -0.23 0.09 12 6 -0.01 -0.05 -0.02 -0.05 -0.09 -0.05 0.06 -0.04 0.03 13 1 -0.12 -0.06 -0.08 -0.09 -0.09 -0.10 -0.21 -0.05 -0.10 14 6 -0.06 0.00 0.02 -0.02 -0.02 -0.08 0.17 0.05 -0.05 15 1 0.00 0.01 0.03 0.32 0.25 0.05 0.06 -0.03 -0.09 16 1 -0.09 -0.03 0.08 -0.18 -0.21 0.32 0.30 -0.05 -0.18 17 6 -0.06 0.00 0.02 -0.02 0.02 -0.08 -0.17 0.05 0.05 18 1 0.00 -0.01 0.03 0.32 -0.25 0.05 -0.06 -0.03 0.09 19 1 -0.09 0.03 0.08 -0.18 0.21 0.32 -0.30 -0.05 0.18 20 6 0.08 0.00 -0.01 -0.02 0.00 0.00 0.05 0.04 -0.08 21 1 -0.39 -0.03 -0.06 0.03 -0.06 -0.05 0.18 -0.04 -0.13 22 6 0.08 0.00 -0.01 -0.02 0.00 0.00 -0.05 0.04 0.08 23 1 -0.39 0.03 -0.06 0.03 0.06 -0.05 -0.18 -0.04 0.13 16 17 18 A A A Frequencies -- 831.4353 857.5395 862.8933 Red. masses -- 2.2197 2.7238 2.1600 Frc consts -- 0.9041 1.1801 0.9476 IR Inten -- 0.2024 4.2616 9.2294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 2 1 0.06 0.00 -0.02 0.00 0.01 0.00 0.06 0.00 -0.03 3 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 4 8 0.00 -0.03 -0.01 -0.03 0.01 -0.02 0.02 -0.02 0.00 5 8 0.00 0.03 -0.01 0.03 0.01 0.02 0.02 0.02 0.00 6 6 0.00 0.07 0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 7 1 0.06 0.15 0.05 0.14 -0.23 0.26 0.02 0.17 0.00 8 6 0.03 0.12 -0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 9 1 0.06 0.12 -0.12 0.06 0.15 0.00 -0.46 -0.03 -0.01 10 6 0.00 -0.07 0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 11 1 0.06 -0.15 0.05 -0.14 -0.23 -0.26 0.02 -0.17 0.00 12 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 13 1 0.06 -0.12 -0.12 -0.06 0.15 0.00 -0.46 0.03 -0.01 14 6 -0.02 -0.08 0.11 0.03 -0.05 -0.01 0.10 0.14 0.00 15 1 -0.36 -0.35 -0.02 0.08 -0.14 -0.04 -0.07 -0.05 -0.09 16 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 0.11 0.34 -0.16 17 6 -0.02 0.08 0.11 -0.03 -0.05 0.01 0.10 -0.14 0.00 18 1 -0.36 0.35 -0.02 -0.08 -0.14 0.04 -0.07 0.05 -0.09 19 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.16 20 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.01 21 1 0.03 -0.03 -0.13 -0.12 -0.30 -0.31 -0.20 0.03 0.01 22 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.01 23 1 0.03 0.03 -0.13 0.12 -0.30 0.31 -0.20 -0.03 0.01 19 20 21 A A A Frequencies -- 912.8604 956.9833 973.8219 Red. masses -- 2.3523 2.3615 1.3530 Frc consts -- 1.1549 1.2742 0.7560 IR Inten -- 12.0921 0.0162 1.0099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 2 1 0.00 -0.06 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 3 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 4 8 0.02 0.06 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 5 8 -0.02 0.06 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 6 6 0.00 0.00 0.13 0.02 -0.05 -0.02 0.00 0.00 -0.01 7 1 0.00 -0.17 0.20 0.11 -0.30 0.10 0.00 0.02 -0.02 8 6 -0.10 -0.06 -0.03 -0.02 0.11 0.13 0.02 0.00 -0.02 9 1 -0.26 -0.06 -0.03 -0.10 0.12 0.41 0.07 0.00 -0.05 10 6 0.00 0.00 -0.13 0.02 0.05 -0.02 0.00 0.00 0.01 11 1 0.00 -0.17 -0.20 0.11 0.30 0.10 0.00 0.02 0.02 12 6 0.10 -0.06 0.03 -0.02 -0.11 0.13 -0.02 0.00 0.02 13 1 0.26 -0.06 0.03 -0.10 -0.12 0.41 -0.07 0.00 0.05 14 6 -0.04 0.02 0.12 0.01 0.07 -0.02 0.03 -0.01 0.01 15 1 -0.42 0.12 0.13 -0.07 0.30 0.07 -0.04 -0.03 0.00 16 1 0.10 0.10 -0.16 0.00 0.00 0.06 0.08 -0.02 -0.06 17 6 0.04 0.02 -0.12 0.01 -0.07 -0.02 -0.03 -0.01 -0.01 18 1 0.42 0.12 -0.13 -0.07 -0.30 0.07 0.04 -0.03 0.00 19 1 -0.10 0.10 0.16 0.00 0.00 0.06 -0.08 -0.02 0.06 20 6 0.00 0.02 0.01 0.01 0.04 -0.15 0.11 0.00 0.04 21 1 -0.07 0.09 0.05 0.00 0.04 -0.17 -0.68 0.05 0.01 22 6 0.00 0.02 -0.01 0.01 -0.04 -0.15 -0.11 0.00 -0.04 23 1 0.07 0.09 -0.05 0.00 -0.04 -0.17 0.68 0.05 -0.01 22 23 24 A A A Frequencies -- 994.0306 997.7222 1000.3710 Red. masses -- 3.1179 4.9050 2.1503 Frc consts -- 1.8152 2.8768 1.2679 IR Inten -- 52.4580 9.6659 3.0127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 0.07 0.00 2 1 0.00 0.15 0.00 0.18 0.00 -0.18 0.00 0.02 0.00 3 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 0.10 0.00 4 8 0.05 -0.11 -0.04 0.05 0.14 0.01 0.02 -0.03 -0.01 5 8 -0.05 -0.11 0.04 0.05 -0.14 0.01 -0.02 -0.03 0.01 6 6 0.11 -0.05 0.00 -0.21 -0.13 0.11 0.01 0.02 0.01 7 1 0.39 0.00 0.00 -0.27 -0.19 0.13 0.12 0.05 0.01 8 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 -0.09 -0.08 0.08 9 1 -0.18 0.05 -0.11 0.17 0.00 0.13 -0.32 -0.07 0.27 10 6 -0.11 -0.05 0.00 -0.21 0.13 0.11 -0.01 0.02 -0.01 11 1 -0.39 0.00 0.00 -0.27 0.19 0.13 -0.12 0.05 -0.01 12 6 0.05 0.05 0.02 -0.07 -0.01 0.02 0.09 -0.08 -0.08 13 1 0.18 0.05 0.11 0.17 0.00 0.13 0.32 -0.07 -0.27 14 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 -0.04 0.05 -0.05 15 1 -0.24 0.02 0.08 0.07 -0.17 -0.05 0.12 0.13 -0.01 16 1 0.13 0.00 -0.13 -0.01 0.11 -0.01 -0.22 0.14 0.17 17 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 0.04 0.05 0.05 18 1 0.24 0.02 -0.08 0.07 0.17 -0.05 -0.12 0.13 0.01 19 1 -0.13 0.00 0.13 -0.01 -0.11 -0.01 0.22 0.14 -0.17 20 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 0.06 0.01 -0.12 21 1 0.11 0.04 0.10 -0.07 0.04 0.00 -0.15 -0.17 -0.26 22 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 -0.06 0.01 0.12 23 1 -0.11 0.04 -0.10 -0.07 -0.04 0.00 0.15 -0.17 0.26 25 26 27 A A A Frequencies -- 1032.5841 1046.9924 1051.8998 Red. masses -- 3.9001 2.6765 2.4251 Frc consts -- 2.4500 1.7286 1.5810 IR Inten -- 0.7650 7.3134 8.9383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 2 1 0.00 -0.07 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 3 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 4 8 0.04 0.05 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 5 8 -0.04 0.05 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 6 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.05 -0.11 0.05 7 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.02 -0.21 0.09 8 6 -0.10 0.21 0.05 0.15 0.00 0.02 0.04 0.04 -0.12 9 1 -0.26 0.22 0.14 0.14 0.00 0.06 0.16 0.04 -0.12 10 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.05 0.11 0.05 11 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.02 0.21 0.09 12 6 0.10 0.21 -0.05 0.15 0.00 0.02 0.04 -0.04 -0.12 13 1 0.26 0.22 -0.14 0.14 0.00 0.06 0.16 -0.04 -0.12 14 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.05 0.15 0.03 15 1 0.05 0.01 0.04 -0.17 0.36 0.12 -0.06 0.05 -0.02 16 1 -0.24 0.00 0.15 0.06 -0.07 0.00 -0.21 0.45 0.08 17 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.05 -0.15 0.03 18 1 -0.05 0.01 -0.04 -0.17 -0.36 0.12 -0.06 -0.05 -0.02 19 1 0.24 0.00 -0.15 0.06 0.07 0.00 -0.21 -0.45 0.08 20 6 0.04 -0.09 0.08 -0.03 0.00 -0.01 -0.02 -0.01 0.05 21 1 -0.06 -0.18 0.02 0.13 0.03 0.02 0.04 -0.25 -0.10 22 6 -0.04 -0.09 -0.08 -0.03 0.00 -0.01 -0.02 0.01 0.05 23 1 0.06 -0.18 -0.02 0.13 -0.03 0.02 0.04 0.25 -0.10 28 29 30 A A A Frequencies -- 1105.9625 1109.2685 1136.1853 Red. masses -- 6.0929 1.7922 2.6195 Frc consts -- 4.3909 1.2993 1.9923 IR Inten -- 17.6552 0.0215 155.5286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.20 0.00 0.00 0.03 0.00 -0.06 0.00 0.23 2 1 0.00 0.31 0.00 0.00 0.02 0.00 -0.56 0.00 0.27 3 1 0.00 0.10 0.00 0.00 -0.08 0.00 0.10 0.00 -0.35 4 8 -0.17 0.07 0.09 0.02 -0.01 -0.02 0.10 -0.05 -0.10 5 8 0.17 0.07 -0.09 -0.02 -0.01 0.02 0.10 0.05 -0.10 6 6 0.34 -0.03 -0.17 -0.01 -0.03 0.06 -0.09 -0.05 0.02 7 1 0.22 -0.26 -0.08 -0.01 -0.14 0.10 0.00 0.22 -0.09 8 6 -0.06 0.01 -0.02 -0.02 -0.01 -0.11 -0.03 0.00 0.00 9 1 -0.28 0.01 -0.14 -0.15 -0.02 -0.45 0.22 0.00 0.20 10 6 -0.34 -0.03 0.17 0.01 -0.03 -0.06 -0.09 0.05 0.02 11 1 -0.22 -0.26 0.08 0.01 -0.14 -0.10 0.00 -0.22 -0.09 12 6 0.06 0.01 0.02 0.02 -0.01 0.11 -0.03 0.00 0.00 13 1 0.28 0.01 0.14 0.15 -0.02 0.45 0.22 0.00 0.20 14 6 0.00 0.02 -0.02 -0.05 0.00 -0.11 0.01 0.00 -0.01 15 1 0.06 0.07 0.00 0.25 0.10 -0.05 0.03 -0.02 -0.02 16 1 0.00 -0.07 0.04 -0.17 -0.13 0.18 -0.07 0.14 0.03 17 6 0.00 0.02 0.02 0.05 0.00 0.11 0.01 0.00 -0.01 18 1 -0.06 0.07 0.00 -0.25 0.10 0.05 0.03 0.02 -0.02 19 1 0.00 -0.07 -0.04 0.17 -0.13 -0.18 -0.07 -0.14 0.03 20 6 0.03 0.01 0.03 0.01 0.04 0.01 0.01 0.00 0.00 21 1 -0.03 -0.02 0.01 -0.01 0.19 0.11 -0.02 -0.04 -0.02 22 6 -0.03 0.01 -0.03 -0.01 0.04 -0.01 0.01 0.00 0.00 23 1 0.03 -0.02 -0.01 0.01 0.19 -0.11 -0.02 0.04 -0.02 31 32 33 A A A Frequencies -- 1147.7207 1169.8548 1190.7486 Red. masses -- 1.0389 1.3321 1.8401 Frc consts -- 0.8063 1.0741 1.5372 IR Inten -- 1.8376 12.7229 122.5979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.12 0.00 0.06 0.14 0.00 0.00 2 1 -0.06 0.00 0.02 -0.39 0.00 0.12 -0.28 0.00 0.05 3 1 0.02 0.00 -0.05 0.26 0.00 -0.44 0.23 0.00 -0.33 4 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.10 0.01 0.04 5 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 -0.10 -0.01 0.04 6 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 7 1 0.05 -0.15 0.07 -0.03 -0.19 0.10 -0.03 0.36 -0.18 8 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.02 9 1 0.07 0.01 -0.30 -0.30 0.00 -0.17 0.29 0.01 0.16 10 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 11 1 0.05 0.15 0.07 -0.03 0.19 0.10 -0.03 -0.36 -0.18 12 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.02 13 1 0.07 -0.01 -0.30 -0.30 0.00 -0.17 0.29 -0.01 0.16 14 6 0.01 0.01 0.00 -0.01 0.01 0.02 0.01 -0.02 -0.02 15 1 -0.07 0.13 0.04 -0.04 0.03 0.03 -0.04 0.06 0.01 16 1 -0.05 0.09 0.03 0.16 -0.24 -0.08 -0.12 0.18 0.06 17 6 0.01 -0.01 0.00 -0.01 -0.01 0.02 0.01 0.02 -0.02 18 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 -0.04 -0.06 0.01 19 1 -0.05 -0.09 0.03 0.16 0.24 -0.08 -0.12 -0.18 0.06 20 6 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 21 1 -0.02 0.49 0.31 0.02 -0.10 -0.06 -0.03 0.09 0.04 22 6 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 23 1 -0.02 -0.49 0.31 0.02 0.10 -0.06 -0.03 -0.09 0.04 34 35 36 A A A Frequencies -- 1205.4590 1216.8806 1254.3240 Red. masses -- 1.2521 1.0653 1.2582 Frc consts -- 1.0720 0.9294 1.1663 IR Inten -- 2.9904 0.1875 0.0905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 2 1 0.04 0.00 -0.01 0.00 0.68 0.00 0.00 -0.01 0.00 3 1 -0.03 0.00 0.05 0.00 -0.71 0.00 0.00 0.02 0.00 4 8 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.01 5 8 0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 -0.01 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.02 7 1 0.02 0.01 -0.01 -0.01 0.09 -0.04 0.10 0.16 -0.03 8 6 -0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 9 1 0.21 -0.04 -0.29 0.01 0.00 0.04 0.41 0.00 0.15 10 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 11 1 0.02 -0.01 -0.01 0.01 0.09 0.04 -0.10 0.16 0.03 12 6 -0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 13 1 0.21 0.04 -0.29 -0.01 0.00 -0.04 -0.41 0.00 -0.15 14 6 0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 15 1 -0.30 0.40 0.15 0.00 -0.01 0.00 -0.07 0.31 0.08 16 1 0.10 -0.06 -0.05 0.00 0.01 0.00 0.09 -0.38 -0.01 17 6 0.05 0.03 0.01 0.00 0.00 0.00 0.06 -0.01 0.04 18 1 -0.30 -0.40 0.15 0.00 -0.01 0.00 0.07 0.31 -0.08 19 1 0.10 0.06 -0.05 0.00 0.01 0.00 -0.09 -0.38 0.01 20 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 1 -0.04 -0.23 -0.14 0.00 -0.01 0.00 0.00 -0.03 -0.01 22 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.04 0.23 -0.14 0.00 -0.01 0.00 0.00 -0.03 0.01 37 38 39 A A A Frequencies -- 1265.1393 1276.5323 1317.4691 Red. masses -- 1.6956 1.3502 1.3853 Frc consts -- 1.5990 1.2963 1.4166 IR Inten -- 1.7095 0.8602 0.3958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 3 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 4 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 5 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 6 6 0.05 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 7 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 8 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 9 1 -0.14 0.06 0.23 -0.40 0.02 0.25 -0.21 0.02 0.13 10 6 0.05 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 11 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 12 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 13 1 -0.14 -0.06 0.23 0.40 0.02 -0.25 0.21 0.02 -0.13 14 6 0.01 0.01 0.04 0.05 -0.01 -0.06 -0.02 0.03 0.01 15 1 -0.15 0.10 0.06 -0.17 0.41 0.08 0.14 -0.18 -0.06 16 1 0.26 -0.31 -0.14 0.11 -0.19 -0.02 0.02 -0.01 -0.01 17 6 0.01 -0.01 0.04 -0.05 -0.01 0.06 0.02 0.03 -0.01 18 1 -0.15 -0.10 0.06 0.17 0.41 -0.08 -0.14 -0.18 0.06 19 1 0.26 0.31 -0.14 -0.11 -0.19 0.02 -0.02 -0.01 0.01 20 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 21 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.02 0.01 22 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 23 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.02 -0.01 40 41 42 A A A Frequencies -- 1334.6941 1348.0779 1350.7889 Red. masses -- 1.3330 1.2357 1.4629 Frc consts -- 1.3990 1.3231 1.5726 IR Inten -- 0.2588 1.9238 0.4041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.10 0.00 3 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.15 0.00 4 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 5 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 6 6 0.00 0.03 -0.01 -0.03 -0.02 -0.01 0.05 0.02 0.03 7 1 -0.10 -0.18 0.06 0.50 0.10 -0.01 -0.22 -0.08 0.05 8 6 0.01 -0.02 -0.01 -0.03 0.02 0.00 -0.04 0.02 -0.10 9 1 -0.09 -0.01 0.24 0.24 0.01 -0.12 0.18 0.03 0.44 10 6 0.00 0.03 0.01 -0.03 0.02 -0.01 -0.05 0.02 -0.03 11 1 0.10 -0.18 -0.06 0.50 -0.10 -0.01 0.22 -0.08 -0.05 12 6 -0.01 -0.02 0.01 -0.03 -0.02 0.00 0.04 0.02 0.10 13 1 0.09 -0.01 -0.24 0.24 -0.01 -0.12 -0.18 0.03 -0.44 14 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.03 -0.02 15 1 0.20 -0.27 -0.09 0.16 -0.16 -0.07 0.02 -0.01 -0.01 16 1 0.21 -0.33 -0.12 0.20 -0.21 -0.12 -0.19 0.32 0.11 17 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.03 0.02 18 1 -0.20 -0.27 0.09 0.16 0.16 -0.07 -0.02 -0.01 0.01 19 1 -0.21 -0.33 0.12 0.20 0.21 -0.12 0.19 0.32 -0.11 20 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 21 1 -0.01 0.25 0.15 0.00 0.00 0.00 0.00 0.12 0.12 22 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 23 1 0.01 0.25 -0.15 0.00 0.00 0.00 0.00 0.12 -0.12 43 44 45 A A A Frequencies -- 1361.0304 1368.0291 1407.0347 Red. masses -- 1.2706 1.4324 1.4876 Frc consts -- 1.3867 1.5794 1.7352 IR Inten -- 0.0257 2.4171 1.4148 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 -0.01 0.00 0.00 2 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 3 1 0.00 -0.21 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 4 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 5 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 6 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 7 1 0.54 0.02 0.02 -0.34 -0.30 0.16 -0.41 0.18 -0.14 8 6 0.02 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 9 1 -0.01 0.02 0.12 0.40 0.00 0.13 -0.01 0.03 -0.41 10 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 11 1 -0.54 0.02 -0.02 -0.34 0.30 0.16 -0.41 -0.18 -0.14 12 6 -0.02 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 13 1 0.01 0.02 -0.12 0.40 0.00 0.13 -0.01 -0.03 -0.41 14 6 0.02 -0.02 -0.01 0.00 0.05 0.01 -0.01 0.05 -0.01 15 1 -0.04 0.03 0.01 0.07 -0.09 -0.04 0.16 -0.20 -0.09 16 1 -0.06 0.09 0.04 0.15 -0.16 -0.08 0.02 -0.07 0.02 17 6 -0.02 -0.02 0.01 0.00 -0.05 0.01 -0.01 -0.05 -0.01 18 1 0.04 0.03 -0.01 0.07 0.09 -0.04 0.16 0.20 -0.09 19 1 0.06 0.09 -0.04 0.15 0.16 -0.08 0.02 0.07 0.02 20 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.03 21 1 -0.02 0.31 0.18 -0.01 0.02 0.01 0.00 -0.02 -0.05 22 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.03 23 1 0.02 0.31 -0.18 -0.01 -0.02 0.01 0.00 0.02 -0.05 46 47 48 A A A Frequencies -- 1421.6175 1448.2357 1501.6786 Red. masses -- 1.6470 1.2825 1.0791 Frc consts -- 1.9612 1.5849 1.4337 IR Inten -- 0.6970 9.9220 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 3 1 0.00 -0.13 0.00 0.00 0.61 0.00 0.00 -0.01 0.00 4 8 -0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 5 8 0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 6 6 -0.04 0.03 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 7 1 0.34 -0.17 0.10 0.20 0.08 -0.01 -0.05 0.02 -0.01 8 6 0.01 -0.04 -0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 9 1 -0.01 -0.04 0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 10 6 0.04 0.03 0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 11 1 -0.34 -0.17 -0.10 -0.20 0.08 0.01 0.05 0.02 0.01 12 6 -0.01 -0.04 0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 13 1 0.01 -0.04 -0.23 0.04 0.00 0.01 -0.01 0.01 0.01 14 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 15 1 0.07 -0.19 -0.07 -0.01 -0.02 -0.01 -0.42 -0.23 -0.13 16 1 0.00 -0.06 0.05 -0.02 0.00 0.03 -0.13 -0.24 0.41 17 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 18 1 -0.07 -0.19 0.07 0.01 -0.02 0.01 0.42 -0.23 0.13 19 1 0.00 -0.06 -0.05 0.02 0.00 -0.03 0.13 -0.24 -0.41 20 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 0.01 -0.40 -0.19 0.00 -0.02 -0.01 0.00 0.03 0.01 22 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 -0.01 0.01 23 1 -0.01 -0.40 0.19 0.00 -0.02 0.01 0.00 0.03 -0.01 49 50 51 A A A Frequencies -- 1520.8820 1565.1924 1690.7344 Red. masses -- 1.0949 1.0959 5.7648 Frc consts -- 1.4921 1.5818 9.7093 IR Inten -- 3.4660 3.6988 1.2448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.70 0.00 -0.05 0.04 0.00 0.00 3 1 0.00 0.00 0.01 0.15 0.00 -0.69 0.01 0.00 -0.04 4 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 7 1 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 9 1 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.07 -0.28 10 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 11 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.05 0.02 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 13 1 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.07 -0.28 14 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 15 1 0.42 0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 16 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.02 0.00 0.05 17 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.42 -0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 19 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.02 0.00 0.05 20 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.46 0.06 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 22 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.46 0.06 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 52 53 54 A A A Frequencies -- 3002.5568 3037.1452 3042.5580 Red. masses -- 1.0613 1.0849 1.0682 Frc consts -- 5.6372 5.8962 5.8261 IR Inten -- 106.7796 3.0027 31.0234 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.35 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.01 -0.02 7 1 0.00 0.01 0.03 -0.05 0.25 0.62 -0.02 0.08 0.21 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 10 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 -0.01 0.02 11 1 0.00 -0.01 0.03 0.05 0.25 -0.62 0.02 0.08 -0.21 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 14 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.04 15 1 0.00 0.00 0.00 -0.01 -0.07 0.20 0.03 0.21 -0.58 16 1 0.00 0.00 0.00 -0.06 -0.02 -0.04 0.20 0.08 0.14 17 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.04 18 1 0.00 0.00 0.00 0.01 -0.07 -0.20 -0.03 0.21 0.58 19 1 0.00 0.00 0.00 0.06 -0.02 0.04 -0.20 0.08 -0.14 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3050.8781 3056.5401 3062.7458 Red. masses -- 1.0820 1.0724 1.1032 Frc consts -- 5.9335 5.9027 6.0973 IR Inten -- 8.4572 96.7218 87.0391 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.02 0.00 0.02 -0.07 0.00 -0.05 2 1 -0.01 0.00 -0.11 -0.01 0.00 -0.13 0.02 0.00 0.30 3 1 -0.18 0.00 -0.05 -0.27 0.00 -0.07 0.84 0.00 0.23 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.02 7 1 -0.04 0.22 0.54 -0.02 0.11 0.28 -0.02 0.09 0.21 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 10 6 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 0.01 -0.02 11 1 -0.04 -0.22 0.54 -0.02 -0.11 0.28 -0.02 -0.09 0.21 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.02 0.00 0.00 0.12 0.00 0.00 0.06 0.00 14 6 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.00 0.00 0.00 15 1 0.01 0.12 -0.32 -0.02 -0.18 0.49 0.00 -0.03 0.09 16 1 0.11 0.05 0.08 -0.21 -0.09 -0.15 -0.05 -0.02 -0.03 17 6 -0.01 0.01 0.02 0.02 -0.02 -0.03 0.00 0.00 0.00 18 1 0.01 -0.12 -0.32 -0.02 0.18 0.49 0.00 0.03 0.09 19 1 0.11 -0.05 0.08 -0.21 0.09 -0.15 -0.05 0.02 -0.03 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3092.5446 3096.3118 3097.6468 Red. masses -- 1.0974 1.0891 1.0885 Frc consts -- 6.1836 6.1517 6.1537 IR Inten -- 8.0309 58.6863 7.8354 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.04 0.09 8 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 9 1 -0.01 -0.37 0.01 0.01 0.59 -0.02 0.01 0.69 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.04 0.09 12 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 13 1 0.01 -0.37 -0.01 -0.01 0.59 0.02 0.01 -0.69 -0.02 14 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 15 1 -0.02 -0.09 0.22 -0.01 -0.04 0.09 -0.01 -0.04 0.11 16 1 0.43 0.19 0.27 0.29 0.13 0.18 0.02 0.01 0.01 17 6 0.04 -0.01 0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 18 1 0.02 -0.09 -0.22 0.01 -0.04 -0.09 -0.01 0.04 0.11 19 1 -0.43 0.19 -0.27 -0.29 0.13 -0.18 0.02 -0.01 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 -0.02 0.00 -0.03 0.03 0.00 -0.03 0.03 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.02 0.00 -0.03 -0.03 0.00 0.03 0.03 61 62 63 A A A Frequencies -- 3111.9620 3183.4933 3205.9021 Red. masses -- 1.1011 1.0858 1.1023 Frc consts -- 6.2826 6.4835 6.6751 IR Inten -- 43.6461 6.2328 24.0052 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 14 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.11 0.27 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.50 0.22 0.32 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.11 0.27 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.50 -0.22 0.32 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 -0.04 0.05 21 1 0.00 0.00 0.00 -0.04 -0.39 0.58 0.04 0.40 -0.58 22 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 0.04 0.05 23 1 0.00 0.00 0.00 0.04 -0.39 -0.58 0.04 -0.40 -0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.238461552.222451703.06418 X 0.99968 0.00000 -0.02534 Y 0.00000 1.00000 0.00000 Z 0.02534 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09795 0.05580 0.05086 Rotational constants (GHZ): 2.04101 1.16268 1.05970 Zero-point vibrational energy 523375.2 (Joules/Mol) 125.08967 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.52 261.89 318.49 321.68 490.36 (Kelvin) 502.65 587.24 694.80 816.80 921.89 938.48 1056.39 1069.74 1134.75 1167.56 1196.25 1233.81 1241.51 1313.40 1376.88 1401.11 1430.19 1435.50 1439.31 1485.66 1506.39 1513.45 1591.23 1595.99 1634.72 1651.31 1683.16 1713.22 1734.38 1750.82 1804.69 1820.25 1836.64 1895.54 1920.32 1939.58 1943.48 1958.22 1968.29 2024.41 2045.39 2083.69 2160.58 2188.21 2251.96 2432.59 4320.00 4369.77 4377.56 4389.53 4397.67 4406.60 4449.48 4454.90 4456.82 4477.41 4580.33 4612.57 Zero-point correction= 0.199343 (Hartree/Particle) Thermal correction to Energy= 0.207489 Thermal correction to Enthalpy= 0.208433 Thermal correction to Gibbs Free Energy= 0.166363 Sum of electronic and zero-point Energies= -500.403150 Sum of electronic and thermal Energies= -500.395004 Sum of electronic and thermal Enthalpies= -500.394060 Sum of electronic and thermal Free Energies= -500.436130 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.201 33.928 88.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 128.424 27.967 18.338 Vibration 1 0.600 1.962 3.850 Vibration 2 0.630 1.864 2.308 Vibration 3 0.648 1.809 1.948 Vibration 4 0.649 1.805 1.930 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.577 1.169 Vibration 7 0.773 1.453 0.933 Vibration 8 0.839 1.288 0.702 Vibration 9 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.300864D-76 -76.521630 -176.197565 Total V=0 0.147784D+16 15.169626 34.929356 Vib (Bot) 0.745705D-90 -90.127433 -207.526084 Vib (Bot) 1 0.252075D+01 0.401531 0.924558 Vib (Bot) 2 0.110267D+01 0.042445 0.097734 Vib (Bot) 3 0.893059D+00 -0.049120 -0.113102 Vib (Bot) 4 0.883373D+00 -0.053856 -0.124008 Vib (Bot) 5 0.544538D+00 -0.263971 -0.607817 Vib (Bot) 6 0.528329D+00 -0.277095 -0.638036 Vib (Bot) 7 0.434073D+00 -0.362438 -0.834543 Vib (Bot) 8 0.345465D+00 -0.461596 -1.062864 Vib (Bot) 9 0.271715D+00 -0.565887 -1.303002 Vib (V=0) 0.366289D+02 1.563823 3.600837 Vib (V=0) 1 0.306986D+01 0.487119 1.121633 Vib (V=0) 2 0.171074D+01 0.233183 0.536923 Vib (V=0) 3 0.152350D+01 0.182843 0.421011 Vib (V=0) 4 0.151506D+01 0.180430 0.415455 Vib (V=0) 5 0.123927D+01 0.093166 0.214524 Vib (V=0) 6 0.122741D+01 0.088991 0.204910 Vib (V=0) 7 0.116213D+01 0.065256 0.150256 Vib (V=0) 8 0.110774D+01 0.044437 0.102320 Vib (V=0) 9 0.106906D+01 0.029002 0.066780 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547298D+06 5.738224 13.212748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004960 0.000000223 -0.000056484 2 1 -0.000011208 -0.000000041 -0.000003443 3 1 -0.000014071 -0.000000002 0.000022789 4 8 -0.000041202 0.000009836 0.000041255 5 8 -0.000041494 -0.000009994 0.000041265 6 6 0.000050849 0.000078763 -0.000013686 7 1 0.000008565 0.000007439 0.000004796 8 6 -0.000001489 -0.000024447 -0.000056612 9 1 -0.000002195 0.000015167 0.000005192 10 6 0.000051123 -0.000078829 -0.000013586 11 1 0.000008580 -0.000007409 0.000004850 12 6 -0.000001840 0.000024468 -0.000056778 13 1 -0.000002110 -0.000015179 0.000005183 14 6 0.000011639 0.000029557 0.000010732 15 1 -0.000002960 -0.000002446 0.000005288 16 1 -0.000009981 -0.000002938 -0.000003862 17 6 0.000011645 -0.000029668 0.000010705 18 1 -0.000002931 0.000002488 0.000005254 19 1 -0.000010004 0.000002957 -0.000003876 20 6 -0.000001781 0.000041089 0.000020894 21 1 -0.000001293 -0.000009947 0.000004494 22 6 -0.000001517 -0.000041066 0.000021153 23 1 -0.000001284 0.000009977 0.000004480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078829 RMS 0.000025433 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064239 RMS 0.000010963 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 --- 0.00159 0.00352 0.00476 0.01046 0.01356 Eigenvalues --- 0.01917 0.02186 0.02583 0.02722 0.03330 Eigenvalues --- 0.03835 0.03993 0.04031 0.04167 0.04275 Eigenvalues --- 0.04513 0.04921 0.05561 0.05918 0.06277 Eigenvalues --- 0.06713 0.06726 0.07706 0.07988 0.08392 Eigenvalues --- 0.08587 0.08730 0.09482 0.09744 0.10437 Eigenvalues --- 0.10696 0.11002 0.11073 0.11404 0.12301 Eigenvalues --- 0.17020 0.17323 0.19545 0.20258 0.22012 Eigenvalues --- 0.22874 0.23930 0.24514 0.24562 0.26981 Eigenvalues --- 0.27484 0.29648 0.30105 0.31372 0.32164 Eigenvalues --- 0.32832 0.32900 0.33245 0.33487 0.33874 Eigenvalues --- 0.33939 0.33998 0.34213 0.34843 0.35942 Eigenvalues --- 0.36036 0.39912 0.53144 Angle between quadratic step and forces= 66.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015942 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07875 0.00000 0.00000 0.00003 0.00003 2.07878 R2 2.07291 0.00001 0.00000 0.00005 0.00005 2.07296 R3 2.67209 -0.00002 0.00000 -0.00008 -0.00008 2.67201 R4 2.67209 -0.00002 0.00000 -0.00008 -0.00008 2.67201 R5 2.69314 0.00006 0.00000 0.00019 0.00019 2.69333 R6 2.69314 0.00006 0.00000 0.00019 0.00019 2.69333 R7 2.07285 -0.00001 0.00000 -0.00001 -0.00001 2.07283 R8 2.92774 -0.00001 0.00000 -0.00009 -0.00009 2.92765 R9 2.93615 -0.00006 0.00000 -0.00039 -0.00039 2.93576 R10 2.06597 -0.00001 0.00000 -0.00005 -0.00005 2.06592 R11 2.94244 -0.00001 0.00000 -0.00005 -0.00005 2.94239 R12 2.85512 0.00003 0.00000 0.00014 0.00014 2.85525 R13 2.07285 -0.00001 0.00000 -0.00002 -0.00002 2.07283 R14 2.92774 -0.00001 0.00000 -0.00009 -0.00009 2.92765 R15 2.06597 -0.00001 0.00000 -0.00005 -0.00005 2.06592 R16 2.94244 -0.00001 0.00000 -0.00005 -0.00005 2.94239 R17 2.85512 0.00003 0.00000 0.00014 0.00014 2.85525 R18 2.07222 -0.00001 0.00000 -0.00001 -0.00001 2.07221 R19 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R20 2.93966 0.00001 0.00000 0.00011 0.00011 2.93978 R21 2.07222 -0.00001 0.00000 -0.00001 -0.00001 2.07221 R22 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R23 2.05197 0.00001 0.00000 0.00002 0.00002 2.05199 R24 2.52951 -0.00002 0.00000 -0.00005 -0.00005 2.52946 R25 2.05197 0.00001 0.00000 0.00002 0.00002 2.05199 A1 1.92041 -0.00002 0.00000 -0.00025 -0.00025 1.92016 A2 1.92920 0.00000 0.00000 -0.00005 -0.00005 1.92915 A3 1.92920 0.00000 0.00000 -0.00005 -0.00005 1.92915 A4 1.89983 0.00002 0.00000 0.00014 0.00014 1.89997 A5 1.89983 0.00002 0.00000 0.00014 0.00014 1.89997 A6 1.88458 -0.00001 0.00000 0.00008 0.00008 1.88467 A7 1.89776 0.00001 0.00000 0.00006 0.00006 1.89782 A8 1.89776 0.00001 0.00000 0.00006 0.00006 1.89782 A9 1.87457 0.00001 0.00000 0.00004 0.00004 1.87461 A10 1.98518 0.00000 0.00000 -0.00012 -0.00012 1.98506 A11 1.83120 0.00000 0.00000 0.00006 0.00006 1.83125 A12 1.90780 -0.00001 0.00000 -0.00002 -0.00002 1.90778 A13 1.95356 0.00000 0.00000 -0.00003 -0.00003 1.95353 A14 1.91135 0.00001 0.00000 0.00007 0.00007 1.91142 A15 1.91597 0.00000 0.00000 0.00003 0.00003 1.91600 A16 1.85150 0.00000 0.00000 0.00008 0.00008 1.85158 A17 1.89950 -0.00001 0.00000 -0.00007 -0.00007 1.89943 A18 1.93852 0.00000 0.00000 0.00006 0.00006 1.93858 A19 1.96491 0.00000 0.00000 -0.00007 -0.00007 1.96484 A20 1.88954 0.00000 0.00000 -0.00003 -0.00003 1.88951 A21 1.83120 0.00000 0.00000 0.00006 0.00006 1.83125 A22 1.87457 0.00001 0.00000 0.00004 0.00004 1.87461 A23 1.98518 0.00000 0.00000 -0.00011 -0.00011 1.98506 A24 1.95356 0.00000 0.00000 -0.00003 -0.00003 1.95353 A25 1.91135 0.00001 0.00000 0.00007 0.00007 1.91142 A26 1.90780 -0.00001 0.00000 -0.00002 -0.00002 1.90778 A27 1.91597 0.00000 0.00000 0.00003 0.00003 1.91600 A28 1.85150 0.00000 0.00000 0.00008 0.00008 1.85158 A29 1.89950 -0.00001 0.00000 -0.00007 -0.00007 1.89943 A30 1.93852 0.00000 0.00000 0.00006 0.00006 1.93858 A31 1.96491 0.00000 0.00000 -0.00007 -0.00007 1.96484 A32 1.88954 0.00000 0.00000 -0.00003 -0.00003 1.88951 A33 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A34 1.90644 0.00000 0.00000 0.00002 0.00002 1.90645 A35 1.90894 -0.00001 0.00000 -0.00002 -0.00002 1.90892 A36 1.86438 0.00000 0.00000 0.00003 0.00003 1.86441 A37 1.93452 0.00000 0.00000 -0.00004 -0.00004 1.93448 A38 1.93705 0.00001 0.00000 0.00002 0.00002 1.93707 A39 1.90894 -0.00001 0.00000 -0.00002 -0.00002 1.90892 A40 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A41 1.90644 0.00000 0.00000 0.00002 0.00002 1.90645 A42 1.93452 0.00000 0.00000 -0.00004 -0.00004 1.93448 A43 1.93705 0.00001 0.00000 0.00001 0.00001 1.93707 A44 1.86438 0.00000 0.00000 0.00003 0.00003 1.86441 A45 2.12155 0.00000 0.00000 -0.00006 -0.00006 2.12149 A46 1.99733 0.00000 0.00000 -0.00002 -0.00002 1.99730 A47 2.16431 0.00001 0.00000 0.00009 0.00009 2.16439 A48 1.99733 0.00000 0.00000 -0.00002 -0.00002 1.99730 A49 2.12155 0.00000 0.00000 -0.00006 -0.00006 2.12149 A50 2.16431 0.00001 0.00000 0.00009 0.00009 2.16439 D1 -1.73318 0.00000 0.00000 -0.00068 -0.00068 -1.73386 D2 2.43888 0.00001 0.00000 -0.00042 -0.00042 2.43846 D3 0.37904 -0.00001 0.00000 -0.00071 -0.00071 0.37833 D4 1.73318 0.00000 0.00000 0.00067 0.00067 1.73386 D5 -2.43888 -0.00001 0.00000 0.00042 0.00042 -2.43846 D6 -0.37904 0.00001 0.00000 0.00071 0.00071 -0.37833 D7 -2.30837 0.00001 0.00000 0.00042 0.00042 -2.30795 D8 1.86132 0.00001 0.00000 0.00049 0.00049 1.86181 D9 -0.22710 0.00000 0.00000 0.00043 0.00043 -0.22667 D10 0.22709 0.00000 0.00000 -0.00042 -0.00042 0.22667 D11 2.30836 -0.00001 0.00000 -0.00041 -0.00041 2.30795 D12 -1.86133 -0.00001 0.00000 -0.00048 -0.00048 -1.86181 D13 1.06173 0.00000 0.00000 -0.00013 -0.00013 1.06160 D14 -3.12561 0.00000 0.00000 0.00001 0.00001 -3.12560 D15 -1.09596 0.00000 0.00000 -0.00002 -0.00002 -1.09597 D16 -1.03309 0.00000 0.00000 -0.00009 -0.00009 -1.03318 D17 1.06275 0.00000 0.00000 0.00005 0.00005 1.06280 D18 3.09240 0.00000 0.00000 0.00003 0.00003 3.09243 D19 3.10409 0.00000 0.00000 -0.00008 -0.00008 3.10400 D20 -1.08326 0.00000 0.00000 0.00005 0.00005 -1.08320 D21 0.94639 0.00000 0.00000 0.00003 0.00003 0.94642 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.02750 0.00000 0.00000 -0.00006 -0.00006 -2.02756 D24 2.13705 0.00000 0.00000 -0.00007 -0.00007 2.13699 D25 2.02750 0.00000 0.00000 0.00006 0.00006 2.02756 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.11863 0.00000 0.00000 -0.00001 -0.00001 -2.11864 D28 -2.13705 0.00000 0.00000 0.00006 0.00006 -2.13699 D29 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.08166 -0.00001 0.00000 -0.00012 -0.00012 1.08154 D32 -1.04184 0.00000 0.00000 -0.00006 -0.00006 -1.04190 D33 -3.07834 0.00000 0.00000 -0.00010 -0.00010 -3.07844 D34 -3.12043 0.00000 0.00000 0.00000 0.00000 -3.12043 D35 1.03926 0.00000 0.00000 0.00006 0.00006 1.03932 D36 -0.99724 0.00000 0.00000 0.00001 0.00001 -0.99723 D37 -0.95470 -0.00001 0.00000 -0.00006 -0.00006 -0.95476 D38 -3.07820 0.00000 0.00000 0.00000 0.00000 -3.07820 D39 1.16849 0.00000 0.00000 -0.00005 -0.00005 1.16844 D40 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 D41 -0.99724 0.00000 0.00000 0.00002 0.00002 -0.99722 D42 0.01550 0.00000 0.00000 0.00006 0.00006 0.01556 D43 -3.12549 0.00000 0.00000 0.00008 0.00008 -3.12540 D44 -2.13434 0.00000 0.00000 0.00004 0.00004 -2.13429 D45 1.00786 0.00001 0.00000 0.00007 0.00007 1.00793 D46 -1.06173 0.00000 0.00000 0.00013 0.00013 -1.06160 D47 3.12561 0.00000 0.00000 0.00000 0.00000 3.12560 D48 1.09596 0.00000 0.00000 0.00002 0.00002 1.09597 D49 -3.10409 0.00000 0.00000 0.00008 0.00008 -3.10400 D50 1.08326 0.00000 0.00000 -0.00005 -0.00005 1.08320 D51 -0.94640 0.00000 0.00000 -0.00003 -0.00003 -0.94642 D52 1.03309 0.00000 0.00000 0.00009 0.00009 1.03318 D53 -1.06275 0.00000 0.00000 -0.00005 -0.00005 -1.06280 D54 -3.09241 0.00000 0.00000 -0.00002 -0.00002 -3.09243 D55 1.04184 0.00000 0.00000 0.00006 0.00006 1.04190 D56 3.07834 0.00000 0.00000 0.00010 0.00010 3.07844 D57 -1.08166 0.00001 0.00000 0.00012 0.00012 -1.08154 D58 -1.03926 0.00000 0.00000 -0.00006 -0.00006 -1.03932 D59 0.99724 0.00000 0.00000 -0.00001 -0.00001 0.99723 D60 3.12042 0.00000 0.00000 0.00000 0.00000 3.12043 D61 3.07820 0.00000 0.00000 0.00000 0.00000 3.07820 D62 -1.16849 0.00000 0.00000 0.00005 0.00005 -1.16844 D63 0.95470 0.00001 0.00000 0.00006 0.00006 0.95476 D64 0.99724 0.00000 0.00000 -0.00002 -0.00002 0.99722 D65 -2.14375 0.00000 0.00000 0.00000 0.00000 -2.14375 D66 3.12549 0.00000 0.00000 -0.00008 -0.00008 3.12540 D67 -0.01550 0.00000 0.00000 -0.00006 -0.00006 -0.01556 D68 -1.00786 -0.00001 0.00000 -0.00007 -0.00007 -1.00793 D69 2.13434 0.00000 0.00000 -0.00004 -0.00004 2.13429 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.10980 0.00000 0.00000 -0.00004 -0.00004 2.10976 D72 -2.10462 0.00000 0.00000 -0.00001 -0.00001 -2.10463 D73 -2.10980 0.00000 0.00000 0.00004 0.00004 -2.10976 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.06876 0.00000 0.00000 0.00003 0.00003 2.06879 D76 2.10462 0.00000 0.00000 0.00001 0.00001 2.10463 D77 -2.06876 0.00000 0.00000 -0.00003 -0.00003 -2.06879 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14097 0.00000 0.00000 -0.00002 -0.00002 3.14095 D81 -3.14097 0.00000 0.00000 0.00002 0.00002 -3.14095 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001369 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-5.700438D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,4) 1.414 -DE/DX = 0.0 ! ! R4 R(1,5) 1.414 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4251 -DE/DX = 0.0001 ! ! R6 R(5,10) 1.4251 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0969 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5493 -DE/DX = 0.0 ! ! R9 R(6,10) 1.5537 -DE/DX = -0.0001 ! ! R10 R(8,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(8,17) 1.5571 -DE/DX = 0.0 ! ! R12 R(8,20) 1.5109 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0969 -DE/DX = 0.0 ! ! R14 R(10,12) 1.5493 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0933 -DE/DX = 0.0 ! ! R16 R(12,14) 1.5571 -DE/DX = 0.0 ! ! R17 R(12,22) 1.5109 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0966 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5556 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0966 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0933 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0859 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3386 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0316 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.5349 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5349 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8524 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.8524 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.9786 -DE/DX = 0.0 ! ! A7 A(1,4,6) 108.7339 -DE/DX = 0.0 ! ! A8 A(1,5,10) 108.7339 -DE/DX = 0.0 ! ! A9 A(4,6,7) 107.4052 -DE/DX = 0.0 ! ! A10 A(4,6,8) 113.7423 -DE/DX = 0.0 ! ! A11 A(4,6,10) 104.9198 -DE/DX = 0.0 ! ! A12 A(7,6,8) 109.3088 -DE/DX = 0.0 ! ! A13 A(7,6,10) 111.9308 -DE/DX = 0.0 ! ! A14 A(8,6,10) 109.5121 -DE/DX = 0.0 ! ! A15 A(6,8,9) 109.777 -DE/DX = 0.0 ! ! A16 A(6,8,17) 106.0829 -DE/DX = 0.0 ! ! A17 A(6,8,20) 108.8334 -DE/DX = 0.0 ! ! A18 A(9,8,17) 111.0689 -DE/DX = 0.0 ! ! A19 A(9,8,20) 112.5808 -DE/DX = 0.0 ! ! A20 A(17,8,20) 108.2625 -DE/DX = 0.0 ! ! A21 A(5,10,6) 104.9198 -DE/DX = 0.0 ! ! A22 A(5,10,11) 107.4052 -DE/DX = 0.0 ! ! A23 A(5,10,12) 113.7422 -DE/DX = 0.0 ! ! A24 A(6,10,11) 111.9308 -DE/DX = 0.0 ! ! A25 A(6,10,12) 109.512 -DE/DX = 0.0 ! ! A26 A(11,10,12) 109.3089 -DE/DX = 0.0 ! ! A27 A(10,12,13) 109.777 -DE/DX = 0.0 ! ! A28 A(10,12,14) 106.083 -DE/DX = 0.0 ! ! A29 A(10,12,22) 108.8333 -DE/DX = 0.0 ! ! A30 A(13,12,14) 111.0689 -DE/DX = 0.0 ! ! A31 A(13,12,22) 112.5808 -DE/DX = 0.0 ! ! A32 A(14,12,22) 108.2626 -DE/DX = 0.0 ! ! A33 A(12,14,15) 109.5433 -DE/DX = 0.0 ! ! A34 A(12,14,16) 109.2308 -DE/DX = 0.0 ! ! A35 A(12,14,17) 109.3744 -DE/DX = 0.0 ! ! A36 A(15,14,16) 106.8209 -DE/DX = 0.0 ! ! A37 A(15,14,17) 110.8399 -DE/DX = 0.0 ! ! A38 A(16,14,17) 110.9848 -DE/DX = 0.0 ! ! A39 A(8,17,14) 109.3744 -DE/DX = 0.0 ! ! A40 A(8,17,18) 109.5433 -DE/DX = 0.0 ! ! A41 A(8,17,19) 109.2308 -DE/DX = 0.0 ! ! A42 A(14,17,18) 110.8399 -DE/DX = 0.0 ! ! A43 A(14,17,19) 110.9848 -DE/DX = 0.0 ! ! A44 A(18,17,19) 106.8209 -DE/DX = 0.0 ! ! A45 A(8,20,21) 121.5559 -DE/DX = 0.0 ! ! A46 A(8,20,22) 114.4384 -DE/DX = 0.0 ! ! A47 A(21,20,22) 124.0057 -DE/DX = 0.0 ! ! A48 A(12,22,20) 114.4384 -DE/DX = 0.0 ! ! A49 A(12,22,23) 121.5559 -DE/DX = 0.0 ! ! A50 A(20,22,23) 124.0057 -DE/DX = 0.0 ! ! D1 D(2,1,4,6) -99.304 -DE/DX = 0.0 ! ! D2 D(3,1,4,6) 139.7376 -DE/DX = 0.0 ! ! D3 D(5,1,4,6) 21.7177 -DE/DX = 0.0 ! ! D4 D(2,1,5,10) 99.3041 -DE/DX = 0.0 ! ! D5 D(3,1,5,10) -139.7375 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -21.7175 -DE/DX = 0.0 ! ! D7 D(1,4,6,7) -132.2596 -DE/DX = 0.0 ! ! D8 D(1,4,6,8) 106.646 -DE/DX = 0.0 ! ! D9 D(1,4,6,10) -13.0116 -DE/DX = 0.0 ! ! D10 D(1,5,10,6) 13.0113 -DE/DX = 0.0 ! ! D11 D(1,5,10,11) 132.2593 -DE/DX = 0.0 ! ! D12 D(1,5,10,12) -106.6462 -DE/DX = 0.0 ! ! D13 D(4,6,8,9) 60.8329 -DE/DX = 0.0 ! ! D14 D(4,6,8,17) -179.0842 -DE/DX = 0.0 ! ! D15 D(4,6,8,20) -62.7938 -DE/DX = 0.0 ! ! D16 D(7,6,8,9) -59.1916 -DE/DX = 0.0 ! ! D17 D(7,6,8,17) 60.8913 -DE/DX = 0.0 ! ! D18 D(7,6,8,20) 177.1817 -DE/DX = 0.0 ! ! D19 D(10,6,8,9) 177.851 -DE/DX = 0.0 ! ! D20 D(10,6,8,17) -62.0661 -DE/DX = 0.0 ! ! D21 D(10,6,8,20) 54.2244 -DE/DX = 0.0 ! ! D22 D(4,6,10,5) 0.0002 -DE/DX = 0.0 ! ! D23 D(4,6,10,11) -116.167 -DE/DX = 0.0 ! ! D24 D(4,6,10,12) 122.4441 -DE/DX = 0.0 ! ! D25 D(7,6,10,5) 116.1673 -DE/DX = 0.0 ! ! D26 D(7,6,10,11) 0.0001 -DE/DX = 0.0 ! ! D27 D(7,6,10,12) -121.3888 -DE/DX = 0.0 ! ! D28 D(8,6,10,5) -122.4438 -DE/DX = 0.0 ! ! D29 D(8,6,10,11) 121.389 -DE/DX = 0.0 ! ! D30 D(8,6,10,12) 0.0001 -DE/DX = 0.0 ! ! D31 D(6,8,17,14) 61.9746 -DE/DX = 0.0 ! ! D32 D(6,8,17,18) -59.6932 -DE/DX = 0.0 ! ! D33 D(6,8,17,19) -176.3758 -DE/DX = 0.0 ! ! D34 D(9,8,17,14) -178.7872 -DE/DX = 0.0 ! ! D35 D(9,8,17,18) 59.545 -DE/DX = 0.0 ! ! D36 D(9,8,17,19) -57.1376 -DE/DX = 0.0 ! ! D37 D(20,8,17,14) -54.7003 -DE/DX = 0.0 ! ! D38 D(20,8,17,18) -176.3681 -DE/DX = 0.0 ! ! D39 D(20,8,17,19) 66.9493 -DE/DX = 0.0 ! ! D40 D(6,8,20,21) 122.8279 -DE/DX = 0.0 ! ! D41 D(6,8,20,22) -57.1376 -DE/DX = 0.0 ! ! D42 D(9,8,20,21) 0.8882 -DE/DX = 0.0 ! ! D43 D(9,8,20,22) -179.0773 -DE/DX = 0.0 ! ! D44 D(17,8,20,21) -122.2884 -DE/DX = 0.0 ! ! D45 D(17,8,20,22) 57.7461 -DE/DX = 0.0 ! ! D46 D(5,10,12,13) -60.8329 -DE/DX = 0.0 ! ! D47 D(5,10,12,14) 179.0841 -DE/DX = 0.0 ! ! D48 D(5,10,12,22) 62.7936 -DE/DX = 0.0 ! ! D49 D(6,10,12,13) -177.851 -DE/DX = 0.0 ! ! D50 D(6,10,12,14) 62.066 -DE/DX = 0.0 ! ! D51 D(6,10,12,22) -54.2245 -DE/DX = 0.0 ! ! D52 D(11,10,12,13) 59.1916 -DE/DX = 0.0 ! ! D53 D(11,10,12,14) -60.8913 -DE/DX = 0.0 ! ! D54 D(11,10,12,22) -177.1818 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) 59.6931 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) 176.3757 -DE/DX = 0.0 ! ! D57 D(10,12,14,17) -61.9747 -DE/DX = 0.0 ! ! D58 D(13,12,14,15) -59.5451 -DE/DX = 0.0 ! ! D59 D(13,12,14,16) 57.1375 -DE/DX = 0.0 ! ! D60 D(13,12,14,17) 178.7871 -DE/DX = 0.0 ! ! D61 D(22,12,14,15) 176.368 -DE/DX = 0.0 ! ! D62 D(22,12,14,16) -66.9494 -DE/DX = 0.0 ! ! D63 D(22,12,14,17) 54.7002 -DE/DX = 0.0 ! ! D64 D(10,12,22,20) 57.1377 -DE/DX = 0.0 ! ! D65 D(10,12,22,23) -122.8278 -DE/DX = 0.0 ! ! D66 D(13,12,22,20) 179.0773 -DE/DX = 0.0 ! ! D67 D(13,12,22,23) -0.8883 -DE/DX = 0.0 ! ! D68 D(14,12,22,20) -57.746 -DE/DX = 0.0 ! ! D69 D(14,12,22,23) 122.2885 -DE/DX = 0.0 ! ! D70 D(12,14,17,8) 0.0001 -DE/DX = 0.0 ! ! D71 D(12,14,17,18) 120.8828 -DE/DX = 0.0 ! ! D72 D(12,14,17,19) -120.5858 -DE/DX = 0.0 ! ! D73 D(15,14,17,8) -120.8827 -DE/DX = 0.0 ! ! D74 D(15,14,17,18) 0.0001 -DE/DX = 0.0 ! ! D75 D(15,14,17,19) 118.5315 -DE/DX = 0.0 ! ! D76 D(16,14,17,8) 120.5859 -DE/DX = 0.0 ! ! D77 D(16,14,17,18) -118.5313 -DE/DX = 0.0 ! ! D78 D(16,14,17,19) 0.0001 -DE/DX = 0.0 ! ! D79 D(8,20,22,12) -0.0001 -DE/DX = 0.0 ! ! D80 D(8,20,22,23) 179.9645 -DE/DX = 0.0 ! ! D81 D(21,20,22,12) -179.9645 -DE/DX = 0.0 ! ! 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BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 12 minutes 57.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 10:37:59 2017.