Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74588/Gau-27726.inp -scrdir=/home/scan-user-1/run/74588/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27727. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4024557.cx1b/rwf -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------------------ Cyclohexa-1,3-diene with maleic anhydride exo product optimisation ------------------------------------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.56889 -0.00815 0.24555 C 0.89149 0.06459 0.70245 C -0.05431 2.418 0.35064 C -1.11947 1.36128 0.04157 H -0.62764 -0.59536 -0.70614 H -1.46566 1.4864 -1.01602 C 1.70347 0.79619 -0.36284 H 1.67009 0.21723 -1.32079 C 1.14048 2.19562 -0.57262 H 0.81948 2.3288 -1.63715 H -0.46837 3.44831 0.19666 H 1.30553 -0.96571 0.85646 C 0.39703 2.25138 1.79905 H 1.17436 3.02102 2.03871 H -0.47184 2.42679 2.48337 C 0.95894 0.85146 2.00845 H 2.02209 0.9083 2.35557 H 0.37565 0.31378 2.79881 C 3.17672 0.87488 0.07867 C 2.26583 3.22012 -0.26527 O 3.3203 0.2755 1.36903 O 1.80369 4.10017 0.76276 O 3.53713 2.2785 0.12724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 estimate D2E/DX2 ! ! R2 R(1,4) 1.49 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,12) 1.121 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5319 estimate D2E/DX2 ! ! R8 R(3,9) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.121 estimate D2E/DX2 ! ! R10 R(3,13) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.1198 estimate D2E/DX2 ! ! R13 R(7,9) 1.5229 estimate D2E/DX2 ! ! R14 R(7,19) 1.54 estimate D2E/DX2 ! ! R15 R(9,10) 1.1198 estimate D2E/DX2 ! ! R16 R(9,20) 1.5526 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.1198 estimate D2E/DX2 ! ! R19 R(13,16) 1.523 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 1.43 estimate D2E/DX2 ! ! R23 R(19,23) 1.45 estimate D2E/DX2 ! ! R24 R(20,22) 1.43 estimate D2E/DX2 ! ! R25 R(20,23) 1.63 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.4538 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.1711 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.7692 estimate D2E/DX2 ! ! A5 A(1,2,12) 110.4527 estimate D2E/DX2 ! ! A6 A(1,2,16) 108.7735 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.0639 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.7692 estimate D2E/DX2 ! ! A11 A(4,3,11) 110.4537 estimate D2E/DX2 ! ! A12 A(4,3,13) 108.7706 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.8752 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.0672 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 110.4531 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.1735 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4757 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.8738 estimate D2E/DX2 ! ! A21 A(2,7,19) 109.4716 estimate D2E/DX2 ! ! A22 A(8,7,9) 110.2569 estimate D2E/DX2 ! ! A23 A(8,7,19) 107.4686 estimate D2E/DX2 ! ! A24 A(9,7,19) 110.2543 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.4711 estimate D2E/DX2 ! ! A27 A(3,9,20) 110.5803 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.2551 estimate D2E/DX2 ! ! A29 A(7,9,20) 108.1275 estimate D2E/DX2 ! ! A30 A(10,9,20) 108.5107 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4747 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8738 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2564 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2576 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4741 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2578 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2562 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4643 estimate D2E/DX2 ! ! A43 A(7,19,21) 109.4712 estimate D2E/DX2 ! ! A44 A(7,19,23) 107.269 estimate D2E/DX2 ! ! A45 A(21,19,23) 110.5219 estimate D2E/DX2 ! ! A46 A(9,20,22) 108.3105 estimate D2E/DX2 ! ! A47 A(9,20,23) 103.4031 estimate D2E/DX2 ! ! A48 A(22,20,23) 115.7507 estimate D2E/DX2 ! ! A49 A(19,23,20) 110.9334 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.371 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9685 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.3054 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 62.0198 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -58.6407 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -179.3037 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -62.2682 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 58.9523 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -179.833 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 58.7478 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 179.9683 estimate D2E/DX2 ! ! D16 D(12,2,7,19) -58.817 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 179.2379 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.5415 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 61.6732 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -59.007 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 179.7722 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 62.2121 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -179.2968 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 179.9743 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.7535 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -58.8066 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.3085 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -62.0838 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.9704 estimate D2E/DX2 ! ! D32 D(11,3,4,6) 58.5781 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -59.3703 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 179.2374 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -59.0144 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 62.2011 estimate D2E/DX2 ! ! D37 D(4,3,9,20) -178.2974 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.9679 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -58.8166 estimate D2E/DX2 ! ! D40 D(11,3,9,20) 60.6849 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.4778 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -179.3067 estimate D2E/DX2 ! ! D43 D(13,3,9,20) -59.8051 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -179.8265 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -62.2646 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 58.9561 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.6822 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 179.2441 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5352 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 58.7523 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.973 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -120.692 estimate D2E/DX2 ! ! D55 D(2,7,9,20) 120.8253 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 120.8021 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0584 estimate D2E/DX2 ! ! D58 D(8,7,9,20) -118.4243 estimate D2E/DX2 ! ! D59 D(19,7,9,3) -120.6921 estimate D2E/DX2 ! ! D60 D(19,7,9,10) 118.5642 estimate D2E/DX2 ! ! D61 D(19,7,9,20) 0.0815 estimate D2E/DX2 ! ! D62 D(2,7,19,21) -1.81 estimate D2E/DX2 ! ! D63 D(2,7,19,23) -121.7633 estimate D2E/DX2 ! ! D64 D(8,7,19,21) -120.6258 estimate D2E/DX2 ! ! D65 D(8,7,19,23) 119.4209 estimate D2E/DX2 ! ! D66 D(9,7,19,21) 119.1743 estimate D2E/DX2 ! ! D67 D(9,7,19,23) -0.779 estimate D2E/DX2 ! ! D68 D(3,9,20,22) -2.4254 estimate D2E/DX2 ! ! D69 D(3,9,20,23) 120.8933 estimate D2E/DX2 ! ! D70 D(7,9,20,22) -122.7582 estimate D2E/DX2 ! ! D71 D(7,9,20,23) 0.5605 estimate D2E/DX2 ! ! D72 D(10,9,20,22) 117.6535 estimate D2E/DX2 ! ! D73 D(10,9,20,23) -119.0278 estimate D2E/DX2 ! ! D74 D(3,13,16,2) 0.0447 estimate D2E/DX2 ! ! D75 D(3,13,16,17) 120.794 estimate D2E/DX2 ! ! D76 D(3,13,16,18) -120.7038 estimate D2E/DX2 ! ! D77 D(14,13,16,2) -120.7007 estimate D2E/DX2 ! ! D78 D(14,13,16,17) 0.0487 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 118.5509 estimate D2E/DX2 ! ! D80 D(15,13,16,2) 120.7943 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -118.4563 estimate D2E/DX2 ! ! D82 D(15,13,16,18) 0.0458 estimate D2E/DX2 ! ! D83 D(7,19,23,20) 1.1453 estimate D2E/DX2 ! ! D84 D(21,19,23,20) -118.1353 estimate D2E/DX2 ! ! D85 D(9,20,23,19) -1.0818 estimate D2E/DX2 ! ! D86 D(22,20,23,19) 117.1808 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.568891 -0.008152 0.245555 2 6 0 0.891488 0.064588 0.702451 3 6 0 -0.054311 2.418004 0.350641 4 6 0 -1.119470 1.361283 0.041570 5 1 0 -0.627645 -0.595363 -0.706145 6 1 0 -1.465661 1.486397 -1.016017 7 6 0 1.703466 0.796191 -0.362839 8 1 0 1.670092 0.217226 -1.320793 9 6 0 1.140475 2.195618 -0.572621 10 1 0 0.819478 2.328802 -1.637150 11 1 0 -0.468372 3.448307 0.196656 12 1 0 1.305528 -0.965711 0.856464 13 6 0 0.397029 2.251380 1.799054 14 1 0 1.174356 3.021015 2.038712 15 1 0 -0.471836 2.426789 2.483374 16 6 0 0.958939 0.851456 2.008451 17 1 0 2.022086 0.908303 2.355572 18 1 0 0.375646 0.313776 2.798810 19 6 0 3.176720 0.874881 0.078670 20 6 0 2.265832 3.220118 -0.265268 21 8 0 3.320297 0.275498 1.369029 22 8 0 1.803692 4.100170 0.762756 23 8 0 3.537128 2.278503 0.127244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531912 0.000000 3 C 2.482352 2.560640 0.000000 4 C 1.490000 2.482364 1.531909 0.000000 5 H 1.119822 2.174268 3.244363 2.151612 0.000000 6 H 2.151613 3.245123 2.174293 1.119818 2.265396 7 C 2.486105 1.526235 2.495819 2.907204 2.736486 8 H 2.741767 2.173254 3.257404 3.308557 2.513501 9 C 2.906536 2.495815 1.526232 2.486101 3.306608 10 H 3.306585 3.256621 2.173195 2.741115 3.392886 11 H 3.458266 3.681658 1.121018 2.191723 4.146286 12 H 2.191706 1.121010 3.681650 3.458260 2.513177 13 C 2.907207 2.495815 1.526228 2.486120 3.928094 14 H 3.928127 3.256696 2.173207 3.464812 4.884633 15 H 3.308504 3.257351 2.173236 2.741740 4.396671 16 C 2.486161 1.526220 2.495813 2.906600 3.461150 17 H 3.464856 2.173228 3.257357 3.927998 4.319282 18 H 2.741332 2.173226 3.256712 3.306813 3.757370 19 C 3.851909 2.503589 3.590927 4.323795 4.153401 20 C 4.326468 3.575286 2.530967 3.874233 4.808791 21 O 4.058132 2.527434 4.124976 4.759475 4.544336 22 O 4.772312 4.137835 2.540019 4.070194 5.487905 23 O 4.701296 3.497383 3.601084 4.746845 5.128252 6 7 8 9 10 6 H 0.000000 7 C 3.308532 0.000000 8 H 3.396561 1.119817 0.000000 9 C 2.737068 1.522945 2.180433 0.000000 10 H 2.513426 2.180412 2.298343 1.119820 0.000000 11 H 2.512817 3.473274 4.161197 2.179314 2.504934 12 H 4.147108 2.179301 2.504535 3.473259 4.160309 13 C 3.461132 2.915156 3.935977 2.486094 3.462940 14 H 4.319271 3.316209 4.403777 2.738884 3.757267 15 H 3.757361 3.935952 4.893027 3.462961 4.319237 16 C 3.928007 2.486039 3.462925 2.915761 3.936039 17 H 4.885303 2.739316 3.757279 3.317942 4.405214 18 H 4.395265 3.462925 4.319263 3.936095 4.892346 19 C 4.808740 1.540000 2.158920 2.512930 3.257992 20 C 4.182517 2.490220 3.238271 1.552576 2.183676 21 O 5.482710 2.425826 3.156218 3.494065 4.416703 22 O 4.548022 3.491889 4.408660 2.418761 3.141014 23 O 5.192530 2.408266 3.135522 2.498124 3.240561 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 H 2.504514 4.161119 1.119817 1.805762 0.000000 16 C 3.473248 2.179287 1.522950 2.180437 2.180446 17 H 4.161120 2.504538 2.180454 2.298391 2.922633 18 H 4.160391 2.504890 2.180431 2.923154 2.298380 19 C 4.463534 2.737536 3.546991 3.529464 4.637130 20 C 2.782322 4.438652 2.948271 2.557202 3.959701 21 O 5.078896 2.421285 3.554508 3.548436 4.500010 22 O 2.430570 5.091178 2.543744 1.785693 3.307379 23 O 4.173403 4.004588 3.557514 3.128534 4.652433 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 C 2.939924 2.553151 3.944618 0.000000 20 C 3.533883 3.503242 4.626900 2.539320 0.000000 21 O 2.513285 1.749017 3.273638 1.430000 3.528967 22 O 3.580433 3.573902 4.530078 3.571508 1.430000 23 O 3.496064 3.022953 4.581745 1.449968 1.630000 21 22 23 21 O 0.000000 22 O 4.158819 0.000000 23 O 2.366658 2.593675 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.324479 -0.845173 -0.431852 2 6 0 -0.928222 -1.312527 -0.009005 3 6 0 -1.053123 1.245064 -0.011571 4 6 0 -2.397384 0.643042 -0.432615 5 1 0 -2.552643 -1.245034 -1.452662 6 1 0 -2.664466 1.017600 -1.453578 7 6 0 0.096870 -0.743981 -0.986417 8 1 0 -0.104499 -1.143478 -2.012986 9 6 0 0.022059 0.777124 -0.988505 10 1 0 -0.218449 1.152037 -2.015926 11 1 0 -1.107804 2.364747 -0.012660 12 1 0 -0.873561 -2.432203 -0.007886 13 6 0 -0.707359 0.743888 1.387944 14 1 0 0.272889 1.179853 1.708972 15 1 0 -1.485050 1.095218 2.113033 16 6 0 -0.633723 -0.777280 1.389612 17 1 0 0.383734 -1.115861 1.712335 18 1 0 -1.374510 -1.200502 2.114950 19 6 0 1.507521 -1.207816 -0.578348 20 6 0 1.412840 1.329736 -0.575176 21 8 0 1.424847 -1.992782 0.614084 22 8 0 1.241866 2.161827 0.575168 23 8 0 2.302582 -0.017151 -0.349001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556138 1.0028242 0.7645781 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.0614048710 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.236514281674 A.U. after 21 cycles Convg = 0.6515D-08 -V/T = 1.0051 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56328 -1.38203 -1.33323 -1.26696 -1.20230 Alpha occ. eigenvalues -- -1.18599 -1.14484 -0.97668 -0.87755 -0.85357 Alpha occ. eigenvalues -- -0.80797 -0.79706 -0.67746 -0.64595 -0.64482 Alpha occ. eigenvalues -- -0.63731 -0.61802 -0.57172 -0.54802 -0.53791 Alpha occ. eigenvalues -- -0.53257 -0.52701 -0.51265 -0.50366 -0.49439 Alpha occ. eigenvalues -- -0.49085 -0.45894 -0.44136 -0.43576 -0.43296 Alpha occ. eigenvalues -- -0.42816 -0.42066 -0.39987 -0.35682 Alpha virt. eigenvalues -- -0.08740 -0.06369 -0.03473 0.04191 0.07665 Alpha virt. eigenvalues -- 0.08504 0.08920 0.09690 0.11246 0.11522 Alpha virt. eigenvalues -- 0.11674 0.11768 0.12588 0.12876 0.13814 Alpha virt. eigenvalues -- 0.13933 0.14707 0.14793 0.14961 0.15379 Alpha virt. eigenvalues -- 0.15622 0.16084 0.16695 0.16824 0.17532 Alpha virt. eigenvalues -- 0.17633 0.18226 0.19019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.147423 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.077160 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.079547 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156962 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863608 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864526 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.108881 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.879978 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.096752 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.876178 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870579 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866518 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.166486 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.875762 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.893650 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.166853 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866379 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895055 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.757249 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.720839 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.279898 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.241066 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.248650 Mulliken atomic charges: 1 1 C -0.147423 2 C -0.077160 3 C -0.079547 4 C -0.156962 5 H 0.136392 6 H 0.135474 7 C -0.108881 8 H 0.120022 9 C -0.096752 10 H 0.123822 11 H 0.129421 12 H 0.133482 13 C -0.166486 14 H 0.124238 15 H 0.106350 16 C -0.166853 17 H 0.133621 18 H 0.104945 19 C 0.242751 20 C 0.279161 21 O -0.279898 22 O -0.241066 23 O -0.248650 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011031 2 C 0.056322 3 C 0.049875 4 C -0.021488 7 C 0.011141 9 C 0.027069 13 C 0.064102 16 C 0.071713 19 C 0.242751 20 C 0.279161 21 O -0.279898 22 O -0.241066 23 O -0.248650 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8065 Y= 0.5085 Z= -3.9144 Tot= 4.8433 N-N= 4.800614048710D+02 E-N=-8.636569311958D+02 KE=-4.657618287519D+01 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 0.012858196 0.135292371 -0.063127807 2 6 -0.037664539 -0.016636811 0.027182916 3 6 -0.039059543 -0.004795814 0.026345621 4 6 0.107033912 -0.100319368 -0.028122240 5 1 -0.023069426 -0.018112361 0.026105014 6 1 -0.031251757 0.003464379 0.022946649 7 6 0.021915802 -0.020678359 -0.031643812 8 1 -0.002879903 -0.001267395 -0.003312839 9 6 0.022812824 0.017307334 -0.034250263 10 1 -0.001112407 -0.000139454 -0.002382977 11 1 -0.000187618 0.000534768 -0.000531855 12 1 0.000483146 -0.000549865 -0.000241093 13 6 -0.009663287 -0.009217781 0.003063117 14 1 -0.001938761 -0.004749624 0.015856649 15 1 -0.000034184 0.000942241 -0.000347798 16 6 -0.015217899 0.001136291 0.002086749 17 1 -0.007702649 0.007375486 0.015824051 18 1 0.000549084 -0.000638963 -0.000143971 19 6 -0.051119702 0.034676874 0.228120882 20 6 -0.063412556 0.010212052 0.223741191 21 8 0.041396498 0.074819861 -0.214758311 22 8 0.123198749 -0.105482739 -0.189579504 23 8 -0.045933980 -0.003173124 -0.022830370 ------------------------------------------------------------------- Cartesian Forces: Max 0.228120882 RMS 0.064365218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.241019453 RMS 0.035095901 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 --- 0.00398 0.00447 0.00660 0.00909 0.02073 Eigenvalues --- 0.02177 0.02524 0.02857 0.03130 0.03573 Eigenvalues --- 0.04084 0.04518 0.04564 0.04817 0.04931 Eigenvalues --- 0.05014 0.05160 0.05194 0.05354 0.05443 Eigenvalues --- 0.05737 0.06260 0.07687 0.07900 0.07901 Eigenvalues --- 0.08020 0.08273 0.08500 0.09003 0.09322 Eigenvalues --- 0.10542 0.11248 0.12606 0.14825 0.16286 Eigenvalues --- 0.16959 0.19097 0.20848 0.23160 0.25272 Eigenvalues --- 0.25579 0.26688 0.27181 0.27445 0.27650 Eigenvalues --- 0.28197 0.29329 0.29696 0.29840 0.31461 Eigenvalues --- 0.31462 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.32010 Eigenvalues --- 0.36889 0.40989 0.40989 RFO step: Lambda=-3.27501446D-01 EMin= 3.98046317D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.06694268 RMS(Int)= 0.00291405 Iteration 2 RMS(Cart)= 0.00329578 RMS(Int)= 0.00061485 Iteration 3 RMS(Cart)= 0.00002319 RMS(Int)= 0.00061468 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00061468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89489 -0.02236 0.00000 -0.01786 -0.01780 2.87709 R2 2.81569 -0.10669 0.00000 -0.07812 -0.07794 2.73775 R3 2.11616 -0.01148 0.00000 -0.00834 -0.00834 2.10782 R4 2.88417 0.03240 0.00000 0.02484 0.02472 2.90889 R5 2.11840 0.00065 0.00000 0.00047 0.00047 2.11888 R6 2.88414 0.01328 0.00000 0.01048 0.01050 2.89464 R7 2.89489 -0.02184 0.00000 -0.01754 -0.01747 2.87742 R8 2.88416 0.02993 0.00000 0.02287 0.02283 2.90699 R9 2.11842 0.00063 0.00000 0.00046 0.00046 2.11888 R10 2.88415 0.00918 0.00000 0.00720 0.00722 2.89137 R11 2.11615 -0.01162 0.00000 -0.00844 -0.00844 2.10771 R12 2.11615 0.00358 0.00000 0.00260 0.00260 2.11874 R13 2.87795 -0.00344 0.00000 0.00152 0.00127 2.87921 R14 2.91018 0.00444 0.00000 0.00391 0.00388 2.91406 R15 2.11615 0.00257 0.00000 0.00187 0.00187 2.11802 R16 2.93394 -0.00617 0.00000 -0.00365 -0.00362 2.93032 R17 2.11617 -0.00122 0.00000 -0.00088 -0.00088 2.11528 R18 2.11615 -0.00004 0.00000 -0.00003 -0.00003 2.11612 R19 2.87796 -0.01680 0.00000 -0.01118 -0.01112 2.86684 R20 2.11616 -0.00203 0.00000 -0.00148 -0.00148 2.11469 R21 2.11615 -0.00008 0.00000 -0.00006 -0.00006 2.11610 R22 2.70231 -0.22099 0.00000 -0.14005 -0.14005 2.56226 R23 2.74004 -0.07538 0.00000 -0.05151 -0.05152 2.68852 R24 2.70231 -0.24102 0.00000 -0.15274 -0.15274 2.54957 R25 3.08025 -0.09266 0.00000 -0.08151 -0.08148 2.99877 A1 1.92778 0.01496 0.00000 0.01205 0.01197 1.93975 A2 1.90540 0.01531 0.00000 0.02009 0.01984 1.92524 A3 1.92433 0.00246 0.00000 0.00593 0.00543 1.92976 A4 1.89838 -0.02826 0.00000 -0.02712 -0.02703 1.87135 A5 1.92776 0.01362 0.00000 0.00954 0.00942 1.93719 A6 1.89846 -0.01514 0.00000 -0.01337 -0.01298 1.88548 A7 1.91767 -0.00387 0.00000 -0.00070 -0.00068 1.91699 A8 1.90352 0.04345 0.00000 0.03866 0.03840 1.94192 A9 1.91767 -0.00956 0.00000 -0.00685 -0.00702 1.91066 A10 1.89838 -0.02886 0.00000 -0.02746 -0.02737 1.87102 A11 1.92778 0.01347 0.00000 0.00927 0.00914 1.93692 A12 1.89841 -0.01434 0.00000 -0.01249 -0.01211 1.88629 A13 1.91768 -0.00406 0.00000 -0.00092 -0.00093 1.91675 A14 1.90358 0.04439 0.00000 0.03933 0.03910 1.94268 A15 1.91763 -0.01034 0.00000 -0.00753 -0.00768 1.90995 A16 1.92777 0.01587 0.00000 0.01267 0.01261 1.94038 A17 1.92433 0.00188 0.00000 0.00549 0.00498 1.92931 A18 1.90544 0.01519 0.00000 0.01994 0.01968 1.92512 A19 1.91071 -0.01255 0.00000 -0.01104 -0.01081 1.89990 A20 1.91766 -0.01117 0.00000 -0.00824 -0.00821 1.90945 A21 1.91064 0.04909 0.00000 0.04754 0.04764 1.95828 A22 1.92435 0.01296 0.00000 0.00865 0.00809 1.93244 A23 1.87568 -0.00764 0.00000 -0.00875 -0.00901 1.86667 A24 1.92430 -0.03011 0.00000 -0.02766 -0.02724 1.89706 A25 1.91767 -0.00958 0.00000 -0.00694 -0.00698 1.91068 A26 1.91063 -0.01390 0.00000 -0.01269 -0.01242 1.89821 A27 1.92999 0.04440 0.00000 0.04272 0.04290 1.97289 A28 1.92431 0.01354 0.00000 0.00959 0.00908 1.93339 A29 1.88718 -0.02541 0.00000 -0.02235 -0.02195 1.86523 A30 1.89387 -0.00873 0.00000 -0.01010 -0.01034 1.88353 A31 1.91065 0.01470 0.00000 0.01570 0.01573 1.92638 A32 1.91069 -0.00285 0.00000 -0.00371 -0.00366 1.90703 A33 1.91766 -0.00561 0.00000 -0.00369 -0.00382 1.91384 A34 1.87565 -0.00394 0.00000 -0.00414 -0.00417 1.87148 A35 1.92434 -0.00491 0.00000 -0.00621 -0.00617 1.91817 A36 1.92436 0.00281 0.00000 0.00221 0.00224 1.92660 A37 1.91767 -0.00521 0.00000 -0.00304 -0.00319 1.91448 A38 1.91068 0.01586 0.00000 0.01690 0.01697 1.92765 A39 1.91069 -0.00278 0.00000 -0.00359 -0.00356 1.90713 A40 1.92436 -0.00649 0.00000 -0.00798 -0.00797 1.91640 A41 1.92433 0.00294 0.00000 0.00223 0.00228 1.92662 A42 1.87561 -0.00411 0.00000 -0.00436 -0.00439 1.87122 A43 1.91063 0.08131 0.00000 0.08193 0.08117 1.99180 A44 1.87220 0.03170 0.00000 0.03055 0.02934 1.90154 A45 1.92897 -0.01715 0.00000 -0.00660 -0.01064 1.91833 A46 1.89037 0.07970 0.00000 0.08115 0.08069 1.97107 A47 1.80472 0.03422 0.00000 0.03457 0.03364 1.83837 A48 2.02023 -0.02179 0.00000 -0.01349 -0.01776 2.00248 A49 1.93615 -0.01117 0.00000 -0.01589 -0.01529 1.92087 D1 -1.03622 -0.02127 0.00000 -0.01896 -0.01894 -1.05516 D2 3.14104 -0.00696 0.00000 -0.00677 -0.00676 3.13428 D3 1.03508 0.00606 0.00000 0.00429 0.00436 1.03944 D4 1.08245 0.00122 0.00000 0.00910 0.00922 1.09167 D5 -1.02347 0.01554 0.00000 0.02130 0.02141 -1.00207 D6 -3.12944 0.02855 0.00000 0.03235 0.03253 -3.09691 D7 0.00091 -0.00029 0.00000 -0.00024 -0.00024 0.00068 D8 2.10837 0.03027 0.00000 0.03653 0.03651 2.14488 D9 -2.10650 -0.03078 0.00000 -0.03709 -0.03706 -2.14356 D10 0.00096 -0.00022 0.00000 -0.00031 -0.00031 0.00065 D11 -1.08679 0.00448 0.00000 0.00834 0.00830 -1.07849 D12 1.02891 0.00546 0.00000 0.00679 0.00637 1.03528 D13 -3.13868 -0.00759 0.00000 -0.00237 -0.00235 -3.14103 D14 1.02534 0.00114 0.00000 0.00265 0.00276 1.02810 D15 3.14104 0.00212 0.00000 0.00110 0.00083 -3.14132 D16 -1.02655 -0.01093 0.00000 -0.00806 -0.00789 -1.03444 D17 3.12829 0.01409 0.00000 0.01789 0.01821 -3.13668 D18 -1.03920 0.01506 0.00000 0.01634 0.01628 -1.02291 D19 1.07640 0.00202 0.00000 0.00719 0.00756 1.08396 D20 -1.02987 0.00613 0.00000 0.00478 0.00487 -1.02499 D21 3.13762 0.00735 0.00000 0.00581 0.00594 -3.13963 D22 1.08581 0.00469 0.00000 0.00332 0.00343 1.08924 D23 1.03819 -0.01169 0.00000 -0.01339 -0.01355 1.02464 D24 -1.07751 -0.01046 0.00000 -0.01235 -0.01248 -1.08999 D25 -3.12932 -0.01312 0.00000 -0.01484 -0.01499 3.13887 D26 3.14114 0.00476 0.00000 0.00564 0.00560 -3.13644 D27 1.02544 0.00599 0.00000 0.00667 0.00667 1.03211 D28 -1.02637 0.00333 0.00000 0.00418 0.00416 -1.02221 D29 1.03513 0.02157 0.00000 0.01916 0.01916 1.05429 D30 -1.08357 -0.00071 0.00000 -0.00865 -0.00876 -1.09233 D31 3.14108 0.00654 0.00000 0.00631 0.00631 -3.13580 D32 1.02238 -0.01574 0.00000 -0.02150 -0.02162 1.00076 D33 -1.03621 -0.00701 0.00000 -0.00519 -0.00526 -1.04147 D34 3.12828 -0.02929 0.00000 -0.03300 -0.03318 3.09510 D35 -1.03000 -0.00519 0.00000 -0.00634 -0.00592 -1.03592 D36 1.08561 -0.00335 0.00000 -0.00694 -0.00689 1.07872 D37 -3.11188 0.00457 0.00000 -0.00099 -0.00105 -3.11293 D38 3.14103 -0.00117 0.00000 0.00003 0.00031 3.14134 D39 -1.02654 0.00067 0.00000 -0.00057 -0.00066 -1.02720 D40 1.05915 0.00859 0.00000 0.00538 0.00518 1.06433 D41 1.03808 -0.01363 0.00000 -0.01466 -0.01460 1.02348 D42 -3.12949 -0.01179 0.00000 -0.01526 -0.01557 3.13812 D43 -1.04380 -0.00388 0.00000 -0.00931 -0.00973 -1.05353 D44 -3.13856 -0.00688 0.00000 -0.00527 -0.00539 3.13923 D45 -1.08672 -0.00473 0.00000 -0.00329 -0.00340 -1.09012 D46 1.02898 -0.00662 0.00000 -0.00526 -0.00535 1.02363 D47 1.07656 0.01066 0.00000 0.01242 0.01251 1.08907 D48 3.12840 0.01280 0.00000 0.01440 0.01450 -3.14028 D49 -1.03909 0.01092 0.00000 0.01243 0.01255 -1.02653 D50 -1.02642 -0.00566 0.00000 -0.00633 -0.00633 -1.03276 D51 1.02542 -0.00352 0.00000 -0.00435 -0.00434 1.02108 D52 3.14112 -0.00540 0.00000 -0.00632 -0.00629 3.13483 D53 0.00090 0.00018 0.00000 -0.00007 -0.00006 0.00084 D54 -2.10647 0.01497 0.00000 0.01404 0.01410 -2.09238 D55 2.10880 0.03296 0.00000 0.03412 0.03446 2.14326 D56 2.10839 -0.01433 0.00000 -0.01357 -0.01362 2.09477 D57 0.00102 0.00046 0.00000 0.00053 0.00053 0.00155 D58 -2.06689 0.01845 0.00000 0.02061 0.02090 -2.04600 D59 -2.10647 -0.03438 0.00000 -0.03616 -0.03642 -2.14289 D60 2.06934 -0.01960 0.00000 -0.02205 -0.02226 2.04707 D61 0.00142 -0.00160 0.00000 -0.00197 -0.00190 -0.00048 D62 -0.03159 0.02470 0.00000 0.03260 0.03415 0.00256 D63 -2.12517 -0.01906 0.00000 -0.02350 -0.02340 -2.14857 D64 -2.10532 0.01695 0.00000 0.02454 0.02575 -2.07957 D65 2.08429 -0.02681 0.00000 -0.03156 -0.03180 2.05249 D66 2.07998 0.02331 0.00000 0.03540 0.03659 2.11658 D67 -0.01360 -0.02045 0.00000 -0.02070 -0.02095 -0.03455 D68 -0.04233 -0.01446 0.00000 -0.02009 -0.02168 -0.06401 D69 2.10999 0.01909 0.00000 0.02406 0.02423 2.13421 D70 -2.14254 -0.01340 0.00000 -0.02318 -0.02459 -2.16712 D71 0.00978 0.02014 0.00000 0.02097 0.02132 0.03110 D72 2.05344 -0.01016 0.00000 -0.01618 -0.01751 2.03593 D73 -2.07743 0.02339 0.00000 0.02797 0.02839 -2.04903 D74 0.00078 0.00017 0.00000 0.00030 0.00028 0.00106 D75 2.10825 0.01238 0.00000 0.01424 0.01420 2.12246 D76 -2.10668 0.00511 0.00000 0.00530 0.00529 -2.10138 D77 -2.10662 -0.01135 0.00000 -0.01287 -0.01286 -2.11949 D78 0.00085 0.00086 0.00000 0.00107 0.00107 0.00192 D79 2.06910 -0.00641 0.00000 -0.00787 -0.00784 2.06126 D80 2.10826 -0.00519 0.00000 -0.00528 -0.00530 2.10296 D81 -2.06745 0.00702 0.00000 0.00866 0.00863 -2.05883 D82 0.00080 -0.00025 0.00000 -0.00028 -0.00028 0.00052 D83 0.01999 0.03371 0.00000 0.03443 0.03486 0.05485 D84 -2.06185 -0.07398 0.00000 -0.07928 -0.07769 -2.13954 D85 -0.01888 -0.03410 0.00000 -0.03503 -0.03542 -0.05430 D86 2.04519 0.07553 0.00000 0.08101 0.07920 2.12439 Item Value Threshold Converged? Maximum Force 0.241019 0.000450 NO RMS Force 0.035096 0.000300 NO Maximum Displacement 0.380537 0.001800 NO RMS Displacement 0.066287 0.001200 NO Predicted change in Energy=-1.379677D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559117 0.016195 0.229746 2 6 0 0.879423 0.069800 0.725434 3 6 0 -0.059548 2.412154 0.374379 4 6 0 -1.093122 1.348151 0.030675 5 1 0 -0.621796 -0.576096 -0.713334 6 1 0 -1.445126 1.475682 -1.019960 7 6 0 1.705509 0.796872 -0.350876 8 1 0 1.661940 0.205212 -1.302248 9 6 0 1.142895 2.197177 -0.560673 10 1 0 0.804695 2.335100 -1.620299 11 1 0 -0.478172 3.441542 0.224899 12 1 0 1.287717 -0.962081 0.885888 13 6 0 0.337479 2.232125 1.841011 14 1 0 1.100803 2.996348 2.134720 15 1 0 -0.560863 2.394384 2.489555 16 6 0 0.895849 0.837270 2.050974 17 1 0 1.938555 0.902720 2.451897 18 1 0 0.284347 0.282030 2.807083 19 6 0 3.193195 0.915003 0.037407 20 6 0 2.302479 3.192262 -0.296633 21 8 0 3.498325 0.362061 1.237236 22 8 0 2.005063 4.107085 0.649365 23 8 0 3.565537 2.288087 0.027930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522491 0.000000 3 C 2.451756 2.547848 0.000000 4 C 1.448757 2.451083 1.522665 0.000000 5 H 1.115410 2.177360 3.229378 2.116229 0.000000 6 H 2.115863 3.228999 2.177381 1.115350 2.231968 7 C 2.464774 1.539317 2.500111 2.877816 2.726310 8 H 2.704779 2.177651 3.262697 3.267011 2.484494 9 C 2.877202 2.499845 1.538313 2.463800 3.290666 10 H 3.264960 3.261844 2.175222 2.702127 3.366381 11 H 3.426306 3.669093 1.121262 2.190473 4.128235 12 H 2.190512 1.121261 3.669090 3.425923 2.520463 13 C 2.882777 2.492763 1.530050 2.470900 3.915481 14 H 3.907117 3.255730 2.187807 3.457869 4.882736 15 H 3.280628 3.254265 2.173846 2.724700 4.368749 16 C 2.471429 1.531775 2.490787 2.880731 3.455756 17 H 3.458648 2.190020 3.253750 3.905353 4.331395 18 H 2.724842 2.175413 3.251730 3.277572 3.735079 19 C 3.863249 2.557594 3.596574 4.308152 4.164269 20 C 4.307344 3.580430 2.576431 3.877884 4.788063 21 O 4.194937 2.684400 4.195934 4.848664 4.654058 22 O 4.846285 4.191960 2.685336 4.194430 5.539812 23 O 4.713278 3.552818 3.643715 4.752535 5.127063 6 7 8 9 10 6 H 0.000000 7 C 3.291650 0.000000 8 H 3.368626 1.121191 0.000000 9 C 2.725685 1.523615 2.187982 0.000000 10 H 2.482076 2.188388 2.317854 1.120807 0.000000 11 H 2.519778 3.477680 4.169663 2.189389 2.504938 12 H 4.128362 2.190445 2.508097 3.477703 4.169613 13 C 3.454713 2.955643 3.967701 2.533377 3.494218 14 H 4.329686 3.373655 4.462965 2.811687 3.824276 15 H 3.733983 3.969450 4.910305 3.499367 4.331185 16 C 3.913869 2.534969 3.497212 2.954840 3.966112 17 H 4.881739 2.814436 3.828399 3.374058 4.463197 18 H 4.366021 3.501068 4.334774 3.968208 4.907909 19 C 4.790241 1.542053 2.154813 2.491064 3.235675 20 C 4.185021 2.469252 3.216212 1.550660 2.174897 21 O 5.547323 2.434204 3.137816 3.485423 4.394773 22 O 4.649165 3.470983 4.376202 2.419767 3.119646 23 O 5.183129 2.413901 3.119523 2.494777 3.215761 11 12 13 14 15 11 H 0.000000 12 H 4.790319 0.000000 13 C 2.177107 3.466722 0.000000 14 H 2.517693 4.154957 1.119359 0.000000 15 H 2.496407 4.153896 1.119802 1.802610 0.000000 16 C 3.464783 2.179139 1.517064 2.170400 2.176917 17 H 4.152795 2.520606 2.168857 2.277214 2.910939 18 H 4.151100 2.499111 2.176923 2.913108 2.297225 19 C 4.460660 2.806102 3.625315 3.620610 4.721710 20 C 2.840098 4.436965 3.058204 2.719170 4.074087 21 O 5.130356 2.600689 3.721912 3.673289 4.709102 22 O 2.605681 5.125131 2.777829 2.063420 3.592161 23 O 4.209612 4.060560 3.702803 3.318902 4.806045 16 17 18 19 20 16 C 0.000000 17 H 1.119043 0.000000 18 H 1.119789 1.802170 0.000000 19 C 3.055862 2.721036 4.066099 0.000000 20 C 3.610520 3.595673 4.709073 2.467968 0.000000 21 O 2.767828 2.049536 3.577776 1.355890 3.434071 22 O 3.726467 3.677160 4.716743 3.460569 1.349174 23 O 3.650317 3.231397 4.744910 1.422705 1.586880 21 22 23 21 O 0.000000 22 O 4.074387 0.000000 23 O 2.275196 2.475887 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.323473 -0.801433 -0.524094 2 6 0 -0.980427 -1.298629 -0.007369 3 6 0 -1.078393 1.247333 -0.010829 4 6 0 -2.379279 0.646248 -0.525515 5 1 0 -2.517103 -1.202043 -1.546912 6 1 0 -2.603765 1.028241 -1.549084 7 6 0 0.103587 -0.745530 -0.949966 8 1 0 -0.071298 -1.150753 -1.980635 9 6 0 0.043811 0.776911 -0.951981 10 1 0 -0.163698 1.165258 -1.982677 11 1 0 -1.127382 2.367520 -0.007686 12 1 0 -0.942681 -2.419231 -0.000179 13 6 0 -0.854653 0.743593 1.416490 14 1 0 0.096541 1.161847 1.832733 15 1 0 -1.689377 1.103535 2.070427 16 6 0 -0.797108 -0.772376 1.419442 17 1 0 0.182464 -1.113737 1.839165 18 1 0 -1.602563 -1.192046 2.074459 19 6 0 1.520789 -1.183952 -0.528955 20 6 0 1.445990 1.282879 -0.524856 21 8 0 1.552700 -1.967918 0.576856 22 8 0 1.405273 2.103677 0.545145 23 8 0 2.321250 -0.025615 -0.324977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831332 0.9581535 0.7487583 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 478.4896397142 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.106146816094 A.U. after 17 cycles Convg = 0.5513D-08 -V/T = 1.0023 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 0.015026932 0.107867005 -0.057107669 2 6 -0.020064072 -0.014721227 0.026841349 3 6 -0.026943271 0.005206039 0.024069480 4 6 0.089242374 -0.078647802 -0.029407023 5 1 -0.021846755 -0.020988315 0.023418488 6 1 -0.032171167 0.005710245 0.019435337 7 6 0.017918053 -0.020510249 -0.024283731 8 1 -0.003219240 -0.000713259 -0.002207564 9 6 0.017385090 0.015164073 -0.028993862 10 1 -0.001238858 -0.000802782 -0.001680257 11 1 0.001190286 0.000317404 -0.000937691 12 1 0.001410275 0.000640625 -0.000782676 13 6 -0.001841375 -0.000033996 -0.002012473 14 1 -0.000364148 0.001199082 0.002426521 15 1 -0.000676111 0.000580125 -0.000897790 16 6 -0.001201444 -0.002077759 -0.002205008 17 1 0.000331155 -0.000504255 0.002702140 18 1 -0.000103693 -0.001042737 -0.000789548 19 6 -0.035020092 0.025706992 0.204659427 20 6 -0.035465852 0.009128914 0.201906542 21 8 0.001749821 0.056242470 -0.172670910 22 8 0.079283638 -0.103677266 -0.153301188 23 8 -0.043381546 0.015956672 -0.028181894 ------------------------------------------------------------------- Cartesian Forces: Max 0.204659427 RMS 0.053947910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.195267056 RMS 0.026171598 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.30D-01 DEPred=-1.38D-01 R= 9.45D-01 SS= 1.41D+00 RLast= 3.56D-01 DXNew= 5.0454D-01 1.0674D+00 Trust test= 9.45D-01 RLast= 3.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12745214 RMS(Int)= 0.02068717 Iteration 2 RMS(Cart)= 0.02005463 RMS(Int)= 0.00368638 Iteration 3 RMS(Cart)= 0.00048216 RMS(Int)= 0.00367309 Iteration 4 RMS(Cart)= 0.00000597 RMS(Int)= 0.00367309 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00367309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87709 -0.01067 -0.03561 0.00000 -0.03535 2.84174 R2 2.73775 -0.06871 -0.15588 0.00000 -0.15501 2.58274 R3 2.10782 -0.00743 -0.01667 0.00000 -0.01667 2.09114 R4 2.90889 0.00029 0.04944 0.00000 0.04877 2.95765 R5 2.11888 -0.00019 0.00095 0.00000 0.00095 2.11982 R6 2.89464 -0.00380 0.02100 0.00000 0.02110 2.91574 R7 2.87742 -0.01009 -0.03494 0.00000 -0.03453 2.84289 R8 2.90699 0.00159 0.04566 0.00000 0.04549 2.95248 R9 2.11888 -0.00003 0.00092 0.00000 0.00092 2.11980 R10 2.89137 -0.00361 0.01444 0.00000 0.01465 2.90602 R11 2.10771 -0.00750 -0.01689 0.00000 -0.01689 2.09082 R12 2.11874 0.00237 0.00519 0.00000 0.00519 2.12394 R13 2.87921 -0.01193 0.00253 0.00000 0.00061 2.87983 R14 2.91406 -0.01468 0.00776 0.00000 0.00732 2.92138 R15 2.11802 0.00186 0.00373 0.00000 0.00373 2.12175 R16 2.93032 -0.01910 -0.00724 0.00000 -0.00711 2.92321 R17 2.11528 0.00121 -0.00177 0.00000 -0.00177 2.11351 R18 2.11612 0.00011 -0.00006 0.00000 -0.00006 2.11606 R19 2.86684 -0.00580 -0.02225 0.00000 -0.02178 2.84505 R20 2.11469 0.00125 -0.00295 0.00000 -0.00295 2.11173 R21 2.11610 0.00004 -0.00012 0.00000 -0.00012 2.11598 R22 2.56226 -0.17534 -0.28009 0.00000 -0.28009 2.28217 R23 2.68852 -0.04745 -0.10304 0.00000 -0.10275 2.58577 R24 2.54957 -0.19527 -0.30548 0.00000 -0.30548 2.24409 R25 2.99877 -0.08465 -0.16297 0.00000 -0.16231 2.83646 A1 1.93975 0.00942 0.02393 0.00000 0.02340 1.96314 A2 1.92524 0.01425 0.03968 0.00000 0.03819 1.96343 A3 1.92976 0.00406 0.01087 0.00000 0.00789 1.93765 A4 1.87135 -0.01873 -0.05406 0.00000 -0.05330 1.81805 A5 1.93719 0.00974 0.01885 0.00000 0.01802 1.95521 A6 1.88548 0.00098 -0.02596 0.00000 -0.02355 1.86193 A7 1.91699 0.00309 -0.00136 0.00000 -0.00130 1.91570 A8 1.94192 0.01282 0.07679 0.00000 0.07496 2.01688 A9 1.91066 -0.00777 -0.01403 0.00000 -0.01492 1.89574 A10 1.87102 -0.01861 -0.05473 0.00000 -0.05388 1.81713 A11 1.93692 0.00945 0.01828 0.00000 0.01739 1.95432 A12 1.88629 0.00069 -0.02423 0.00000 -0.02192 1.86437 A13 1.91675 0.00258 -0.00186 0.00000 -0.00200 1.91476 A14 1.94268 0.01351 0.07820 0.00000 0.07664 2.01932 A15 1.90995 -0.00748 -0.01537 0.00000 -0.01623 1.89372 A16 1.94038 0.01017 0.02521 0.00000 0.02483 1.96521 A17 1.92931 0.00389 0.00996 0.00000 0.00693 1.93625 A18 1.92512 0.01379 0.03937 0.00000 0.03779 1.96291 A19 1.89990 -0.00556 -0.02161 0.00000 -0.02019 1.87971 A20 1.90945 -0.00112 -0.01642 0.00000 -0.01614 1.89331 A21 1.95828 0.01986 0.09528 0.00000 0.09539 2.05367 A22 1.93244 0.00449 0.01618 0.00000 0.01256 1.94500 A23 1.86667 0.00386 -0.01803 0.00000 -0.01970 1.84697 A24 1.89706 -0.02124 -0.05448 0.00000 -0.05146 1.84560 A25 1.91068 -0.00337 -0.01397 0.00000 -0.01427 1.89641 A26 1.89821 -0.00524 -0.02483 0.00000 -0.02314 1.87508 A27 1.97289 0.01820 0.08580 0.00000 0.08656 2.05946 A28 1.93339 0.00569 0.01815 0.00000 0.01482 1.94821 A29 1.86523 -0.01622 -0.04390 0.00000 -0.04105 1.82418 A30 1.88353 0.00116 -0.02068 0.00000 -0.02230 1.86123 A31 1.92638 0.00223 0.03146 0.00000 0.03167 1.95805 A32 1.90703 -0.00039 -0.00732 0.00000 -0.00700 1.90004 A33 1.91384 -0.00308 -0.00764 0.00000 -0.00846 1.90538 A34 1.87148 -0.00106 -0.00833 0.00000 -0.00849 1.86299 A35 1.91817 0.00296 -0.01234 0.00000 -0.01200 1.90617 A36 1.92660 -0.00059 0.00448 0.00000 0.00458 1.93118 A37 1.91448 -0.00254 -0.00638 0.00000 -0.00730 1.90718 A38 1.92765 0.00233 0.03394 0.00000 0.03435 1.96200 A39 1.90713 -0.00086 -0.00712 0.00000 -0.00692 1.90020 A40 1.91640 0.00247 -0.01593 0.00000 -0.01571 1.90068 A41 1.92662 -0.00041 0.00456 0.00000 0.00485 1.93146 A42 1.87122 -0.00094 -0.00878 0.00000 -0.00899 1.86223 A43 1.99180 0.05097 0.16234 0.00000 0.15698 2.14879 A44 1.90154 0.02047 0.05868 0.00000 0.05037 1.95190 A45 1.91833 -0.01215 -0.02128 0.00000 -0.04398 1.87435 A46 1.97107 0.05790 0.16139 0.00000 0.15754 2.12861 A47 1.83837 0.02599 0.06729 0.00000 0.06061 1.89897 A48 2.00248 -0.02467 -0.03551 0.00000 -0.05939 1.94308 A49 1.92087 -0.01071 -0.03058 0.00000 -0.02563 1.89523 D1 -1.05516 -0.00843 -0.03788 0.00000 -0.03769 -1.09285 D2 3.13428 -0.00619 -0.01352 0.00000 -0.01343 3.12085 D3 1.03944 -0.00311 0.00872 0.00000 0.00912 1.04856 D4 1.09167 0.01327 0.01845 0.00000 0.01922 1.11089 D5 -1.00207 0.01551 0.04281 0.00000 0.04347 -0.95859 D6 -3.09691 0.01860 0.06505 0.00000 0.06603 -3.03089 D7 0.00068 0.00008 -0.00048 0.00000 -0.00045 0.00023 D8 2.14488 0.02753 0.07302 0.00000 0.07271 2.21759 D9 -2.14356 -0.02756 -0.07412 0.00000 -0.07378 -2.21734 D10 0.00065 -0.00011 -0.00063 0.00000 -0.00062 0.00003 D11 -1.07849 -0.00065 0.01660 0.00000 0.01657 -1.06192 D12 1.03528 0.00073 0.01274 0.00000 0.01017 1.04545 D13 -3.14103 -0.01388 -0.00470 0.00000 -0.00433 3.13783 D14 1.02810 0.00158 0.00551 0.00000 0.00630 1.03440 D15 -3.14132 0.00297 0.00166 0.00000 -0.00010 -3.14142 D16 -1.03444 -0.01165 -0.01579 0.00000 -0.01460 -1.04904 D17 -3.13668 0.00235 0.03642 0.00000 0.03846 -3.09822 D18 -1.02291 0.00373 0.03257 0.00000 0.03207 -0.99084 D19 1.08396 -0.01088 0.01512 0.00000 0.01757 1.10153 D20 -1.02499 0.01067 0.00974 0.00000 0.01030 -1.01469 D21 -3.13963 0.00776 0.01189 0.00000 0.01262 -3.12701 D22 1.08924 0.00804 0.00686 0.00000 0.00745 1.09669 D23 1.02464 -0.00419 -0.02710 0.00000 -0.02791 0.99674 D24 -1.08999 -0.00711 -0.02496 0.00000 -0.02559 -1.11558 D25 3.13887 -0.00682 -0.02998 0.00000 -0.03076 3.10811 D26 -3.13644 0.00284 0.01120 0.00000 0.01105 -3.12539 D27 1.03211 -0.00007 0.01334 0.00000 0.01336 1.04547 D28 -1.02221 0.00021 0.00832 0.00000 0.00820 -1.01401 D29 1.05429 0.00893 0.03833 0.00000 0.03828 1.09257 D30 -1.09233 -0.01277 -0.01752 0.00000 -0.01820 -1.11053 D31 -3.13580 0.00598 0.01261 0.00000 0.01255 -3.12325 D32 1.00076 -0.01571 -0.04324 0.00000 -0.04393 0.95684 D33 -1.04147 0.00289 -0.01052 0.00000 -0.01093 -1.05240 D34 3.09510 -0.01880 -0.06637 0.00000 -0.06741 3.02769 D35 -1.03592 -0.00042 -0.01185 0.00000 -0.00928 -1.04520 D36 1.07872 0.00124 -0.01378 0.00000 -0.01363 1.06510 D37 -3.11293 0.01069 -0.00210 0.00000 -0.00278 -3.11570 D38 3.14134 -0.00210 0.00061 0.00000 0.00236 -3.13949 D39 -1.02720 -0.00044 -0.00132 0.00000 -0.00198 -1.02919 D40 1.06433 0.00900 0.01036 0.00000 0.00886 1.07320 D41 1.02348 -0.00333 -0.02921 0.00000 -0.02872 0.99476 D42 3.13812 -0.00167 -0.03114 0.00000 -0.03307 3.10506 D43 -1.05353 0.00777 -0.01946 0.00000 -0.02222 -1.07574 D44 3.13923 -0.00777 -0.01079 0.00000 -0.01145 3.12778 D45 -1.09012 -0.00799 -0.00680 0.00000 -0.00735 -1.09747 D46 1.02363 -0.01089 -0.01070 0.00000 -0.01126 1.01236 D47 1.08907 0.00672 0.02502 0.00000 0.02542 1.11449 D48 -3.14028 0.00650 0.02901 0.00000 0.02952 -3.11076 D49 -1.02653 0.00361 0.02510 0.00000 0.02560 -1.00093 D50 -1.03276 -0.00031 -0.01267 0.00000 -0.01273 -1.04549 D51 1.02108 -0.00052 -0.00868 0.00000 -0.00863 1.01245 D52 3.13483 -0.00342 -0.01259 0.00000 -0.01255 3.12228 D53 0.00084 0.00004 -0.00011 0.00000 -0.00005 0.00079 D54 -2.09238 0.00513 0.02819 0.00000 0.02854 -2.06384 D55 2.14326 0.01015 0.06892 0.00000 0.07090 2.21416 D56 2.09477 -0.00475 -0.02724 0.00000 -0.02752 2.06725 D57 0.00155 0.00034 0.00107 0.00000 0.00107 0.00262 D58 -2.04600 0.00536 0.04179 0.00000 0.04343 -2.00257 D59 -2.14289 -0.01021 -0.07284 0.00000 -0.07421 -2.21710 D60 2.04707 -0.00511 -0.04453 0.00000 -0.04562 2.00146 D61 -0.00048 -0.00010 -0.00380 0.00000 -0.00326 -0.00374 D62 0.00256 0.02156 0.06830 0.00000 0.07660 0.07916 D63 -2.14857 -0.01409 -0.04679 0.00000 -0.04520 -2.19377 D64 -2.07957 0.01441 0.05150 0.00000 0.05812 -2.02145 D65 2.05249 -0.02123 -0.06360 0.00000 -0.06369 1.98880 D66 2.11658 0.01843 0.07318 0.00000 0.07980 2.19638 D67 -0.03455 -0.01721 -0.04191 0.00000 -0.04200 -0.07655 D68 -0.06401 -0.01346 -0.04336 0.00000 -0.05198 -0.11600 D69 2.13421 0.01151 0.04845 0.00000 0.04854 2.18275 D70 -2.16712 -0.00934 -0.04917 0.00000 -0.05709 -2.22421 D71 0.03110 0.01563 0.04264 0.00000 0.04343 0.07454 D72 2.03593 -0.00789 -0.03502 0.00000 -0.04239 1.99354 D73 -2.04903 0.01708 0.05679 0.00000 0.05814 -1.99089 D74 0.00106 -0.00019 0.00055 0.00000 0.00042 0.00148 D75 2.12246 0.00265 0.02841 0.00000 0.02823 2.15068 D76 -2.10138 0.00276 0.01059 0.00000 0.01061 -2.09077 D77 -2.11949 -0.00287 -0.02572 0.00000 -0.02572 -2.14520 D78 0.00192 -0.00003 0.00213 0.00000 0.00209 0.00401 D79 2.06126 0.00009 -0.01569 0.00000 -0.01552 2.04574 D80 2.10296 -0.00302 -0.01060 0.00000 -0.01076 2.09219 D81 -2.05883 -0.00018 0.01725 0.00000 0.01704 -2.04178 D82 0.00052 -0.00007 -0.00056 0.00000 -0.00057 -0.00005 D83 0.05485 0.02741 0.06971 0.00000 0.07015 0.12500 D84 -2.13954 -0.04293 -0.15537 0.00000 -0.14273 -2.28227 D85 -0.05430 -0.02703 -0.07085 0.00000 -0.07119 -0.12550 D86 2.12439 0.05053 0.15840 0.00000 0.14401 2.26840 Item Value Threshold Converged? Maximum Force 0.195267 0.000450 NO RMS Force 0.026172 0.000300 NO Maximum Displacement 0.670322 0.001800 NO RMS Displacement 0.127715 0.001200 NO Predicted change in Energy=-1.253363D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528672 0.069415 0.203224 2 6 0 0.861826 0.084342 0.775644 3 6 0 -0.062069 2.402567 0.426852 4 6 0 -1.029563 1.326942 0.014322 5 1 0 -0.598036 -0.529029 -0.724992 6 1 0 -1.389412 1.457404 -1.023773 7 6 0 1.718996 0.803112 -0.318997 8 1 0 1.656046 0.190437 -1.259160 9 6 0 1.158048 2.204448 -0.528713 10 1 0 0.789579 2.349688 -1.579319 11 1 0 -0.490671 3.429481 0.285174 12 1 0 1.257159 -0.951292 0.947471 13 6 0 0.222595 2.194816 1.923727 14 1 0 0.949498 2.944919 2.323512 15 1 0 -0.730104 2.332150 2.495912 16 6 0 0.773576 0.809683 2.134599 17 1 0 1.766671 0.888339 2.640896 18 1 0 0.110147 0.220232 2.817387 19 6 0 3.227605 0.992615 -0.039571 20 6 0 2.377148 3.140383 -0.353476 21 8 0 3.779072 0.544864 0.937093 22 8 0 2.359782 4.061683 0.395598 23 8 0 3.606844 2.301884 -0.159234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503786 0.000000 3 C 2.389838 2.519803 0.000000 4 C 1.366729 2.387680 1.504392 0.000000 5 H 1.106586 2.181589 3.195037 2.043876 0.000000 6 H 2.042770 3.192377 2.181624 1.106414 2.159042 7 C 2.421371 1.565123 2.507338 2.817815 2.703344 8 H 2.631768 2.186885 3.269263 3.182122 2.425665 9 C 2.817645 2.506780 1.562383 2.418791 3.254882 10 H 3.180391 3.268465 2.180097 2.625829 3.307924 11 H 3.361280 3.641396 1.121750 2.187336 4.086780 12 H 2.187450 1.121762 3.641397 3.360091 2.533216 13 C 2.835818 2.486124 1.537800 2.442731 3.886963 14 H 3.866411 3.253688 2.216920 3.444836 4.874070 15 H 3.227532 3.247492 2.175370 2.694143 4.310222 16 C 2.444188 1.542941 2.480319 2.830979 3.442489 17 H 3.446952 2.223583 3.246408 3.861372 4.350859 18 H 2.695308 2.179955 3.241435 3.221944 3.689358 19 C 3.875676 2.662038 3.609359 4.270616 4.173815 20 C 4.264334 3.593117 2.665157 3.876793 4.738599 21 O 4.395596 2.957781 4.297182 4.958439 4.803628 22 O 4.931366 4.267030 2.935814 4.371710 5.574858 23 O 4.713574 3.650563 3.716794 4.740982 5.100506 6 7 8 9 10 6 H 0.000000 7 C 3.253769 0.000000 8 H 3.306876 1.123939 0.000000 9 C 2.700502 1.523938 2.199499 0.000000 10 H 2.419257 2.200937 2.348538 1.122781 0.000000 11 H 2.531831 3.485035 4.181480 2.209387 2.506258 12 H 4.085579 2.212502 2.516321 3.485346 4.183272 13 C 3.439491 3.034118 4.025306 2.624810 3.552012 14 H 4.345977 3.487452 4.574049 2.954146 3.951198 15 H 3.686197 4.032339 4.937733 3.567882 4.349397 16 C 3.882445 2.629448 3.560873 3.030911 4.020580 17 H 4.869753 2.961503 3.963551 3.485539 4.571702 18 H 4.305088 3.572821 4.359922 4.028845 4.932265 19 C 4.743578 1.545927 2.144920 2.447625 3.186917 20 C 4.179556 2.428412 3.168979 1.546895 2.155984 21 O 5.602762 2.426595 3.075123 3.431118 4.304275 22 O 4.780517 3.396989 4.268491 2.397464 3.049060 23 O 5.140345 2.415742 3.077930 2.478429 3.155299 11 12 13 14 15 11 H 0.000000 12 H 4.762847 0.000000 13 C 2.172096 3.452737 0.000000 14 H 2.542382 4.143502 1.118423 0.000000 15 H 2.479682 4.138583 1.119772 1.796182 0.000000 16 C 3.447033 2.178109 1.505538 2.150784 2.170140 17 H 4.135507 2.551771 2.146016 2.235627 2.887818 18 H 4.131872 2.486904 2.170312 2.893500 2.295553 19 C 4.457505 2.938653 3.785488 3.819087 4.887381 20 C 2.952260 4.437188 3.274423 3.040173 4.292699 21 O 5.193912 2.932343 4.042811 3.960923 5.094798 22 O 2.921807 5.162388 3.223032 2.636838 4.117037 23 O 4.273009 4.162807 3.975341 3.693103 5.085256 16 17 18 19 20 16 C 0.000000 17 H 1.117480 0.000000 18 H 1.119727 1.794878 0.000000 19 C 3.283708 3.054522 4.298526 0.000000 20 C 3.767509 3.796135 4.870415 2.331249 0.000000 21 O 3.246098 2.659074 4.135444 1.207671 3.219888 22 O 4.014434 3.932334 5.067806 3.218954 1.187522 23 O 3.939003 3.636629 5.041868 1.368330 1.500987 21 22 23 21 O 0.000000 22 O 3.830877 0.000000 23 O 2.078152 2.227082 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.281101 -0.734657 -0.710479 2 6 0 -1.064872 -1.276918 -0.011828 3 6 0 -1.130823 1.242017 -0.016976 4 6 0 -2.316663 0.631607 -0.712950 5 1 0 -2.395157 -1.136528 -1.735185 6 1 0 -2.451414 1.021777 -1.739479 7 6 0 0.135206 -0.748566 -0.866384 8 1 0 0.024415 -1.164174 -1.904765 9 6 0 0.092862 0.774782 -0.868638 10 1 0 -0.043279 1.183388 -1.905529 11 1 0 -1.180085 2.362653 -0.008601 12 1 0 -1.054137 -2.398510 0.004426 13 6 0 -1.161707 0.741303 1.436696 14 1 0 -0.303198 1.133370 2.036793 15 1 0 -2.096005 1.114438 1.928374 16 6 0 -1.123657 -0.763744 1.442085 17 1 0 -0.248202 -1.101547 2.048904 18 1 0 -2.037826 -1.180363 1.936566 19 6 0 1.562900 -1.127871 -0.410634 20 6 0 1.505521 1.202667 -0.405826 21 8 0 1.784372 -1.869756 0.516203 22 8 0 1.669673 1.959342 0.494565 23 8 0 2.355816 -0.024364 -0.249756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3622044 0.8818505 0.7228177 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.8285406223 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.478020047382E-02 A.U. after 14 cycles Convg = 0.9330D-08 -V/T = 0.9999 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 0.026246485 0.029853312 -0.042031885 2 6 0.007535002 -0.015030430 0.026372644 3 6 -0.009108761 0.023444661 0.019290208 4 6 0.042860873 -0.013612981 -0.035816162 5 1 -0.019191160 -0.027685880 0.017444732 6 1 -0.034379698 0.010834734 0.011546901 7 6 0.007629889 -0.019053209 -0.013525577 8 1 -0.003648838 0.000058647 0.000161842 9 6 0.005566400 0.008172900 -0.019865563 10 1 -0.001621235 -0.001727071 -0.000158661 11 1 0.002414416 -0.000258839 -0.001926311 12 1 0.001936872 0.001884098 -0.001935569 13 6 0.003666357 0.009295664 -0.009363762 14 1 0.000559907 0.004195357 -0.004183454 15 1 -0.001458098 0.000730246 -0.001504582 16 6 0.010216890 -0.007572032 -0.008598228 17 1 0.004498742 -0.004219931 -0.003231010 18 1 -0.000466834 -0.001924043 -0.001432078 19 6 -0.078034560 0.037715124 0.038791106 20 6 -0.000796582 -0.118635780 0.037332848 21 8 0.048875859 -0.068057465 0.032086488 22 8 0.016592486 0.082608152 0.018504148 23 8 -0.029894412 0.068984765 -0.057958076 ------------------------------------------------------------------- Cartesian Forces: Max 0.118635780 RMS 0.030012087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.075518407 RMS 0.013954616 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00394 0.00457 0.00644 0.00876 0.01799 Eigenvalues --- 0.01816 0.02050 0.02582 0.02728 0.03245 Eigenvalues --- 0.03288 0.03519 0.04210 0.04285 0.04592 Eigenvalues --- 0.04943 0.05070 0.05273 0.05568 0.05602 Eigenvalues --- 0.05673 0.06013 0.07465 0.07694 0.07801 Eigenvalues --- 0.07840 0.07872 0.08765 0.09125 0.10018 Eigenvalues --- 0.10084 0.11589 0.12836 0.17052 0.18227 Eigenvalues --- 0.18963 0.19385 0.20790 0.23289 0.25204 Eigenvalues --- 0.25652 0.26428 0.27060 0.27246 0.27578 Eigenvalues --- 0.28194 0.29381 0.29752 0.29873 0.31461 Eigenvalues --- 0.31462 0.31580 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31585 0.32095 Eigenvalues --- 0.37043 0.40989 0.81289 RFO step: Lambda=-1.08347496D-01 EMin= 3.93565653D-03 Quartic linear search produced a step of -0.05444. Iteration 1 RMS(Cart)= 0.05226202 RMS(Int)= 0.00554371 Iteration 2 RMS(Cart)= 0.00447108 RMS(Int)= 0.00317822 Iteration 3 RMS(Cart)= 0.00002730 RMS(Int)= 0.00317815 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00317815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84174 0.00738 0.00192 0.00791 0.00998 2.85172 R2 2.58274 0.01206 0.00844 -0.01172 -0.00266 2.58008 R3 2.09114 0.00154 0.00091 -0.00015 0.00075 2.09190 R4 2.95765 -0.02411 -0.00265 -0.04716 -0.05025 2.90740 R5 2.11982 -0.00135 -0.00005 -0.00275 -0.00280 2.11702 R6 2.91574 -0.01425 -0.00115 -0.02995 -0.03105 2.88469 R7 2.84289 0.00786 0.00188 0.00907 0.01130 2.85419 R8 2.95248 -0.02021 -0.00248 -0.04027 -0.04274 2.90974 R9 2.11980 -0.00092 -0.00005 -0.00182 -0.00187 2.11793 R10 2.90602 -0.01130 -0.00080 -0.02356 -0.02439 2.88163 R11 2.09082 0.00163 0.00092 -0.00002 0.00090 2.09172 R12 2.12394 0.00004 -0.00028 0.00110 0.00081 2.12475 R13 2.87983 0.00961 -0.00003 0.02028 0.01933 2.89916 R14 2.92138 -0.01718 -0.00040 -0.04279 -0.04413 2.87725 R15 2.12175 0.00046 -0.00020 0.00170 0.00150 2.12325 R16 2.92321 -0.01453 0.00039 -0.03961 -0.03841 2.88479 R17 2.11351 0.00168 0.00010 0.00380 0.00390 2.11741 R18 2.11606 0.00056 0.00000 0.00115 0.00116 2.11722 R19 2.84505 0.01436 0.00119 0.02981 0.03102 2.87607 R20 2.11173 0.00224 0.00016 0.00490 0.00506 2.11680 R21 2.11598 0.00042 0.00001 0.00084 0.00084 2.11682 R22 2.28217 0.07350 0.01525 0.05784 0.07309 2.35526 R23 2.58577 0.04223 0.00559 0.05321 0.05847 2.64424 R24 2.24409 0.07552 0.01663 0.05422 0.07085 2.31494 R25 2.83646 -0.04665 0.00884 -0.16905 -0.15946 2.67700 A1 1.96314 0.00076 -0.00127 0.01734 0.01533 1.97847 A2 1.96343 0.01096 -0.00208 0.07589 0.06804 2.03147 A3 1.93765 0.00805 -0.00043 0.06103 0.05350 1.99115 A4 1.81805 -0.00510 0.00290 -0.03351 -0.03002 1.78803 A5 1.95521 0.00115 -0.00098 0.02076 0.01930 1.97451 A6 1.86193 0.01040 0.00128 0.03053 0.03076 1.89269 A7 1.91570 0.00837 0.00007 0.03440 0.03460 1.95029 A8 2.01688 -0.01452 -0.00408 -0.04736 -0.05167 1.96521 A9 1.89574 -0.00032 0.00081 -0.00437 -0.00344 1.89230 A10 1.81713 -0.00422 0.00293 -0.03166 -0.02802 1.78911 A11 1.95432 0.00077 -0.00095 0.01806 0.01658 1.97089 A12 1.86437 0.00947 0.00119 0.02856 0.02857 1.89294 A13 1.91476 0.00755 0.00011 0.03253 0.03260 1.94736 A14 2.01932 -0.01411 -0.00417 -0.04598 -0.05018 1.96915 A15 1.89372 0.00051 0.00088 -0.00123 -0.00012 1.89360 A16 1.96521 0.00098 -0.00135 0.01817 0.01630 1.98151 A17 1.93625 0.00842 -0.00038 0.06165 0.05417 1.99042 A18 1.96291 0.01033 -0.00206 0.07432 0.06632 2.02923 A19 1.87971 0.00162 0.00110 0.00739 0.00937 1.88908 A20 1.89331 0.00741 0.00088 0.02268 0.02405 1.91735 A21 2.05367 -0.00983 -0.00519 -0.01250 -0.01943 2.03424 A22 1.94500 -0.00507 -0.00068 -0.01753 -0.01941 1.92559 A23 1.84697 0.00667 0.00107 0.02910 0.03041 1.87738 A24 1.84560 -0.00132 0.00280 -0.03123 -0.02716 1.81845 A25 1.89641 0.00221 0.00078 0.01143 0.01192 1.90833 A26 1.87508 0.00264 0.00126 0.00826 0.01043 1.88550 A27 2.05946 -0.00795 -0.00471 -0.01169 -0.01614 2.04332 A28 1.94821 -0.00285 -0.00081 -0.01212 -0.01384 1.93437 A29 1.82418 0.00302 0.00223 -0.01144 -0.00769 1.81649 A30 1.86123 0.00269 0.00121 0.01400 0.01365 1.87488 A31 1.95805 -0.00525 -0.00172 -0.01814 -0.02001 1.93804 A32 1.90004 -0.00108 0.00038 -0.00969 -0.00919 1.89085 A33 1.90538 0.00281 0.00046 0.01334 0.01349 1.91887 A34 1.86299 0.00115 0.00046 0.00346 0.00373 1.86672 A35 1.90617 0.00489 0.00065 0.01788 0.01917 1.92534 A36 1.93118 -0.00270 -0.00025 -0.00754 -0.00805 1.92313 A37 1.90718 0.00320 0.00040 0.01424 0.01443 1.92161 A38 1.96200 -0.00552 -0.00187 -0.02006 -0.02204 1.93996 A39 1.90020 -0.00169 0.00038 -0.01119 -0.01083 1.88937 A40 1.90068 0.00491 0.00086 0.01893 0.02031 1.92099 A41 1.93146 -0.00241 -0.00026 -0.00669 -0.00713 1.92434 A42 1.86223 0.00135 0.00049 0.00416 0.00442 1.86665 A43 2.14879 0.01920 -0.00855 0.11993 0.09888 2.24766 A44 1.95190 -0.01601 -0.00274 -0.00327 -0.01497 1.93694 A45 1.87435 0.02393 0.00239 0.10454 0.09079 1.96515 A46 2.12861 0.03792 -0.00858 0.17770 0.16013 2.28874 A47 1.89897 0.00405 -0.00330 0.04009 0.02786 1.92683 A48 1.94308 -0.01000 0.00323 -0.00160 -0.01853 1.92455 A49 1.89523 0.00725 0.00140 -0.01472 -0.00955 1.88568 D1 -1.09285 0.00376 0.00205 0.01094 0.01298 -1.07987 D2 3.12085 -0.00376 0.00073 -0.02057 -0.01982 3.10103 D3 1.04856 -0.01052 -0.00050 -0.04605 -0.04734 1.00122 D4 1.11089 0.02425 -0.00105 0.16988 0.17037 1.28126 D5 -0.95859 0.01674 -0.00237 0.13837 0.13756 -0.82103 D6 -3.03089 0.00997 -0.00359 0.11289 0.11004 -2.92084 D7 0.00023 0.00039 0.00002 0.00070 0.00072 0.00095 D8 2.21759 0.02185 -0.00396 0.16487 0.16202 2.37962 D9 -2.21734 -0.02144 0.00402 -0.16429 -0.16132 -2.37865 D10 0.00003 0.00003 0.00003 -0.00012 -0.00001 0.00002 D11 -1.06192 0.00015 -0.00090 -0.00777 -0.00734 -1.06926 D12 1.04545 -0.00076 -0.00055 -0.01158 -0.01121 1.03425 D13 3.13783 -0.00334 0.00024 -0.04337 -0.04142 3.09640 D14 1.03440 0.00283 -0.00034 0.01499 0.01532 1.04972 D15 -3.14142 0.00192 0.00001 0.01119 0.01145 -3.12996 D16 -1.04904 -0.00067 0.00079 -0.02060 -0.01876 -1.06780 D17 -3.09822 -0.00163 -0.00209 0.00175 -0.00055 -3.09877 D18 -0.99084 -0.00254 -0.00175 -0.00206 -0.00442 -0.99526 D19 1.10153 -0.00512 -0.00096 -0.03384 -0.03463 1.06690 D20 -1.01469 0.00873 -0.00056 0.04680 0.04666 -0.96803 D21 -3.12701 0.00392 -0.00069 0.02616 0.02567 -3.10134 D22 1.09669 0.00670 -0.00041 0.04043 0.03999 1.13667 D23 0.99674 0.00129 0.00152 -0.00068 0.00113 0.99787 D24 -1.11558 -0.00352 0.00139 -0.02132 -0.01985 -1.13544 D25 3.10811 -0.00074 0.00167 -0.00705 -0.00554 3.10257 D26 -3.12539 0.00158 -0.00060 0.00702 0.00713 -3.11826 D27 1.04547 -0.00322 -0.00073 -0.01362 -0.01385 1.03162 D28 -1.01401 -0.00045 -0.00045 0.00065 0.00046 -1.01355 D29 1.09257 -0.00301 -0.00208 -0.00846 -0.01035 1.08222 D30 -1.11053 -0.02369 0.00099 -0.16784 -0.16819 -1.27871 D31 -3.12325 0.00385 -0.00068 0.02054 0.01990 -3.10335 D32 0.95684 -0.01683 0.00239 -0.13884 -0.13794 0.81890 D33 -1.05240 0.01082 0.00059 0.04711 0.04837 -1.00403 D34 3.02769 -0.00986 0.00367 -0.11228 -0.10947 2.91822 D35 -1.04520 0.00096 0.00051 0.01142 0.01134 -1.03386 D36 1.06510 0.00033 0.00074 0.00819 0.00772 1.07282 D37 -3.11570 0.00061 0.00015 0.02536 0.02301 -3.09269 D38 -3.13949 -0.00133 -0.00013 -0.00825 -0.00823 3.13547 D39 -1.02919 -0.00196 0.00011 -0.01147 -0.01186 -1.04104 D40 1.07320 -0.00169 -0.00048 0.00570 0.00344 1.07663 D41 0.99476 0.00235 0.00156 0.00120 0.00360 0.99836 D42 3.10506 0.00172 0.00180 -0.00203 -0.00003 3.10503 D43 -1.07574 0.00200 0.00121 0.01514 0.01527 -1.06048 D44 3.12778 -0.00402 0.00062 -0.02718 -0.02670 3.10108 D45 -1.09747 -0.00645 0.00040 -0.04006 -0.03958 -1.13705 D46 1.01236 -0.00869 0.00061 -0.04707 -0.04691 0.96545 D47 1.11449 0.00277 -0.00138 0.01877 0.01712 1.13161 D48 -3.11076 0.00034 -0.00161 0.00590 0.00424 -3.10652 D49 -1.00093 -0.00191 -0.00139 -0.00112 -0.00309 -1.00402 D50 -1.04549 0.00257 0.00069 0.00994 0.01014 -1.03535 D51 1.01245 0.00014 0.00047 -0.00293 -0.00274 1.00971 D52 3.12228 -0.00210 0.00068 -0.00994 -0.01007 3.11221 D53 0.00079 -0.00011 0.00000 0.00017 0.00008 0.00088 D54 -2.06384 -0.00305 -0.00155 -0.00998 -0.01191 -2.07575 D55 2.21416 -0.00655 -0.00386 -0.01434 -0.01724 2.19691 D56 2.06725 0.00352 0.00150 0.01308 0.01490 2.08216 D57 0.00262 0.00059 -0.00006 0.00293 0.00291 0.00554 D58 -2.00257 -0.00291 -0.00236 -0.00143 -0.00242 -2.00499 D59 -2.21710 0.00818 0.00404 0.02137 0.02654 -2.19056 D60 2.00146 0.00524 0.00248 0.01122 0.01455 2.01600 D61 -0.00374 0.00174 0.00018 0.00685 0.00922 0.00548 D62 0.07916 0.02457 -0.00417 0.20127 0.19930 0.27846 D63 -2.19377 -0.01547 0.00246 -0.09202 -0.08841 -2.28217 D64 -2.02145 0.02355 -0.00316 0.17712 0.17622 -1.84523 D65 1.98880 -0.01649 0.00347 -0.11617 -0.11148 1.87733 D66 2.19638 0.02681 -0.00434 0.19817 0.19741 2.39379 D67 -0.07655 -0.01323 0.00229 -0.09512 -0.09029 -0.16684 D68 -0.11600 -0.01537 0.00283 -0.14369 -0.14600 -0.26200 D69 2.18275 0.01209 -0.00264 0.07935 0.07972 2.26247 D70 -2.22421 -0.01563 0.00311 -0.14236 -0.14563 -2.36985 D71 0.07454 0.01182 -0.00236 0.08068 0.08009 0.15463 D72 1.99354 -0.01505 0.00231 -0.12945 -0.13232 1.86122 D73 -1.99089 0.01241 -0.00316 0.09358 0.09340 -1.89749 D74 0.00148 -0.00026 -0.00002 -0.00048 -0.00057 0.00090 D75 2.15068 -0.00190 -0.00154 -0.00407 -0.00530 2.14539 D76 -2.09077 0.00129 -0.00058 0.00845 0.00814 -2.08263 D77 -2.14520 0.00130 0.00140 0.00196 0.00297 -2.14223 D78 0.00401 -0.00034 -0.00011 -0.00163 -0.00175 0.00225 D79 2.04574 0.00285 0.00084 0.01088 0.01168 2.05742 D80 2.09219 -0.00147 0.00059 -0.00862 -0.00841 2.08379 D81 -2.04178 -0.00311 -0.00093 -0.01221 -0.01313 -2.05492 D82 -0.00005 0.00008 0.00003 0.00030 0.00030 0.00025 D83 0.12500 0.02170 -0.00382 0.14807 0.14484 0.26984 D84 -2.28227 -0.01341 0.00777 -0.11696 -0.10766 -2.38993 D85 -0.12550 -0.02103 0.00388 -0.14259 -0.13932 -0.26481 D86 2.26840 0.02722 -0.00784 0.14513 0.12518 2.39358 Item Value Threshold Converged? Maximum Force 0.075518 0.000450 NO RMS Force 0.013955 0.000300 NO Maximum Displacement 0.208457 0.001800 NO RMS Displacement 0.052093 0.001200 NO Predicted change in Energy=-8.831528D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513227 0.065652 0.151327 2 6 0 0.861749 0.055263 0.773109 3 6 0 -0.076027 2.417513 0.415143 4 6 0 -1.012079 1.322346 -0.038325 5 1 0 -0.670953 -0.617081 -0.705651 6 1 0 -1.499723 1.470430 -1.020912 7 6 0 1.706660 0.795615 -0.278120 8 1 0 1.668681 0.209122 -1.236656 9 6 0 1.148159 2.207960 -0.494988 10 1 0 0.817930 2.347900 -1.559782 11 1 0 -0.511163 3.442870 0.291023 12 1 0 1.250141 -0.977853 0.965069 13 6 0 0.240397 2.201724 1.891154 14 1 0 0.967449 2.968900 2.263075 15 1 0 -0.704778 2.335975 2.477569 16 6 0 0.795760 0.800728 2.103582 17 1 0 1.805110 0.856522 2.586135 18 1 0 0.133555 0.222127 2.797480 19 6 0 3.172854 1.022523 0.063963 20 6 0 2.349345 3.121592 -0.265126 21 8 0 3.863331 0.472631 0.943875 22 8 0 2.456720 4.169658 0.359924 23 8 0 3.536174 2.356966 -0.148692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509066 0.000000 3 C 2.406656 2.566669 0.000000 4 C 1.365320 2.403155 1.510371 0.000000 5 H 1.106984 2.233373 3.289207 2.079199 0.000000 6 H 2.078634 3.285994 2.232965 1.106888 2.268028 7 C 2.375956 1.538531 2.507816 2.779656 2.798489 8 H 2.589943 2.171167 3.263348 3.140340 2.537414 9 C 2.787007 2.514797 1.539767 2.378967 3.366661 10 H 3.147781 3.271160 2.168948 2.591433 3.425993 11 H 3.380106 3.686893 1.120761 2.203636 4.183551 12 H 2.204665 1.120279 3.686414 3.378661 2.571394 13 C 2.856177 2.498679 1.524893 2.462700 3.939495 14 H 3.883391 3.274210 2.192651 3.453421 4.935277 15 H 3.256142 3.249744 2.157678 2.729762 4.342186 16 C 2.462740 1.526510 2.494961 2.850988 3.471776 17 H 3.453760 2.195225 3.269338 3.878316 4.374730 18 H 2.728541 2.157820 3.246409 3.250346 3.690993 19 C 3.809256 2.603783 3.553104 4.196906 4.249172 20 C 4.207911 3.562758 2.615515 3.819410 4.826380 21 O 4.466322 3.035268 4.425004 5.045429 4.946529 22 O 5.070203 4.432031 3.080238 4.505370 5.816413 23 O 4.662379 3.646931 3.656442 4.665750 5.182189 6 7 8 9 10 6 H 0.000000 7 C 3.359763 0.000000 8 H 3.417049 1.124370 0.000000 9 C 2.798540 1.534169 2.194622 0.000000 10 H 2.536109 2.200475 2.324341 1.123575 0.000000 11 H 2.566893 3.500089 4.188394 2.212728 2.528027 12 H 4.183296 2.213394 2.536075 3.505933 4.197894 13 C 3.470293 2.972006 3.974123 2.552988 3.501981 14 H 4.372290 3.424511 4.511787 2.866810 3.875852 15 H 3.690593 3.972602 4.894106 3.505119 4.314972 16 C 3.934489 2.549955 3.502739 2.976080 3.976741 17 H 4.930476 2.866594 3.879623 3.428015 4.515237 18 H 4.336585 3.501837 4.316368 3.976594 4.896224 19 C 4.817733 1.522574 2.148434 2.411861 3.152592 20 C 4.255922 2.413169 3.144782 1.526567 2.149410 21 O 5.798132 2.499764 3.104938 3.529001 4.365707 22 O 4.984574 3.514805 4.342340 2.508279 3.112829 23 O 5.187193 2.408670 3.047037 2.417589 3.062696 11 12 13 14 15 11 H 0.000000 12 H 4.806175 0.000000 13 C 2.160025 3.462214 0.000000 14 H 2.509966 4.164324 1.120486 0.000000 15 H 2.458391 4.134105 1.120384 1.800817 0.000000 16 C 3.460395 2.160099 1.521953 2.180799 2.179097 17 H 4.161953 2.510135 2.177359 2.295252 2.915494 18 H 4.131728 2.458546 2.179827 2.919885 2.296410 19 C 4.413798 2.917245 3.650814 3.672641 4.752544 20 C 2.931727 4.418945 3.153310 2.885265 4.179381 21 O 5.327733 2.988832 4.124652 4.044476 5.166419 22 O 3.056353 5.321550 3.336094 2.698469 4.223965 23 O 4.213487 4.193737 3.879075 3.576232 4.988322 16 17 18 19 20 16 C 0.000000 17 H 1.120160 0.000000 18 H 1.120174 1.800339 0.000000 19 C 3.140034 2.873957 4.165344 0.000000 20 C 3.662077 3.681905 4.764051 2.278719 0.000000 21 O 3.295840 2.660952 4.172510 1.246348 3.281895 22 O 4.141113 4.044438 5.188620 3.241126 1.225013 23 O 3.873562 3.567519 4.981494 1.399272 1.416606 21 22 23 21 O 0.000000 22 O 3.998444 0.000000 23 O 2.202602 2.170198 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.311390 -0.670872 -0.690682 2 6 0 -1.115705 -1.277019 0.002286 3 6 0 -1.110118 1.289580 0.020349 4 6 0 -2.308481 0.694405 -0.680302 5 1 0 -2.592758 -1.114625 -1.665017 6 1 0 -2.588008 1.153335 -1.648006 7 6 0 0.058157 -0.754309 -0.843822 8 1 0 -0.065731 -1.138887 -1.893088 9 6 0 0.063868 0.779828 -0.835683 10 1 0 -0.062361 1.185388 -1.875879 11 1 0 -1.137595 2.409400 0.057146 12 1 0 -1.142672 -2.396683 0.027804 13 6 0 -1.073959 0.759359 1.449634 14 1 0 -0.174973 1.142117 1.998095 15 1 0 -1.975776 1.144629 1.991440 16 6 0 -1.078040 -0.762551 1.438996 17 1 0 -0.181186 -1.153088 1.984791 18 1 0 -1.981497 -1.151714 1.974820 19 6 0 1.456414 -1.135220 -0.376899 20 6 0 1.471813 1.143439 -0.371049 21 8 0 1.795297 -2.022752 0.429841 22 8 0 1.863602 1.975099 0.438581 23 8 0 2.289500 -0.012312 -0.322055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3372265 0.8876939 0.7104154 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8209398389 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.790072730730E-01 A.U. after 14 cycles Convg = 0.9744D-08 -V/T = 0.9983 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 0.016241106 0.025824590 -0.033539778 2 6 -0.006420483 -0.010522831 0.015609337 3 6 -0.013956476 0.008249160 0.011481213 4 6 0.032852672 -0.014831373 -0.027698573 5 1 -0.012812005 -0.018209139 0.020424493 6 1 -0.023721396 0.009288383 0.016175153 7 6 0.017579257 -0.010946344 -0.013116973 8 1 -0.000491717 -0.000711885 -0.000178769 9 6 0.007410565 0.017227607 -0.015491082 10 1 -0.000544570 -0.000367348 -0.000687460 11 1 0.001461326 -0.000764127 -0.003598511 12 1 0.001149628 0.000467909 -0.003962988 13 6 0.003225133 -0.000586730 0.000835971 14 1 0.000603283 0.000678763 -0.002580485 15 1 -0.000389131 0.000030156 0.000241262 16 6 0.002023575 0.002551249 0.000439417 17 1 0.001568710 -0.001169502 -0.002466460 18 1 -0.000429531 -0.000167137 0.000347383 19 6 -0.001339004 -0.001074574 0.075078063 20 6 -0.004990540 -0.017396448 0.056788733 21 8 -0.012528041 0.005782498 -0.048457122 22 8 -0.004952130 0.011926014 -0.025375184 23 8 -0.001540231 -0.005278890 -0.020267640 ------------------------------------------------------------------- Cartesian Forces: Max 0.075078063 RMS 0.017439548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043702107 RMS 0.006318764 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.42D-02 DEPred=-8.83D-02 R= 8.40D-01 SS= 1.41D+00 RLast= 7.81D-01 DXNew= 8.4853D-01 2.3440D+00 Trust test= 8.40D-01 RLast= 7.81D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00387 0.00483 0.00637 0.00834 0.01091 Eigenvalues --- 0.01409 0.02023 0.02165 0.02452 0.03067 Eigenvalues --- 0.03220 0.03451 0.04177 0.04370 0.04549 Eigenvalues --- 0.05031 0.05039 0.05222 0.05404 0.05592 Eigenvalues --- 0.05639 0.06117 0.07483 0.07779 0.07948 Eigenvalues --- 0.07988 0.08132 0.08388 0.09989 0.10101 Eigenvalues --- 0.10562 0.11641 0.13054 0.16910 0.19150 Eigenvalues --- 0.19987 0.21494 0.21838 0.22617 0.25529 Eigenvalues --- 0.25766 0.26470 0.26763 0.27099 0.27616 Eigenvalues --- 0.27802 0.29150 0.29607 0.29899 0.31460 Eigenvalues --- 0.31461 0.31577 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31583 0.31606 0.32300 Eigenvalues --- 0.36552 0.42224 0.87541 RFO step: Lambda=-6.24161238D-02 EMin= 3.86670814D-03 Quartic linear search produced a step of 0.70162. Iteration 1 RMS(Cart)= 0.05913074 RMS(Int)= 0.01920134 Iteration 2 RMS(Cart)= 0.01542112 RMS(Int)= 0.00671304 Iteration 3 RMS(Cart)= 0.00051806 RMS(Int)= 0.00669185 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00669185 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00669185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85172 0.00317 0.00700 0.00103 0.00923 2.86095 R2 2.58008 0.00197 -0.00187 -0.00404 -0.00289 2.57719 R3 2.09190 -0.00276 0.00053 -0.01062 -0.01009 2.08180 R4 2.90740 -0.00241 -0.03526 0.02953 -0.00672 2.90068 R5 2.11702 -0.00071 -0.00197 -0.00077 -0.00273 2.11429 R6 2.88469 -0.00161 -0.02178 0.01712 -0.00499 2.87970 R7 2.85419 0.00255 0.00793 -0.00386 0.00535 2.85954 R8 2.90974 -0.00299 -0.02999 0.02135 -0.00914 2.90060 R9 2.11793 -0.00087 -0.00131 -0.00196 -0.00327 2.11466 R10 2.88163 -0.00122 -0.01711 0.01513 -0.00225 2.87938 R11 2.09172 -0.00267 0.00063 -0.01038 -0.00975 2.08196 R12 2.12475 0.00054 0.00057 0.00147 0.00204 2.12679 R13 2.89916 0.00804 0.01356 0.03566 0.04615 2.94530 R14 2.87725 -0.01010 -0.03096 -0.00512 -0.03691 2.84034 R15 2.12325 0.00077 0.00105 0.00185 0.00290 2.12615 R16 2.88479 -0.01146 -0.02695 -0.02055 -0.04710 2.83769 R17 2.11741 0.00000 0.00273 -0.00289 -0.00016 2.11725 R18 2.11722 0.00046 0.00081 0.00095 0.00176 2.11898 R19 2.87607 -0.00154 0.02176 -0.02073 0.00020 2.87628 R20 2.11680 0.00029 0.00355 -0.00266 0.00089 2.11768 R21 2.11682 0.00056 0.00059 0.00151 0.00210 2.11893 R22 2.35526 -0.04370 0.05128 -0.17275 -0.12147 2.23379 R23 2.64424 0.00141 0.04103 -0.03640 0.00484 2.64908 R24 2.31494 -0.00318 0.04971 -0.05028 -0.00057 2.31437 R25 2.67700 0.00201 -0.11188 0.11078 0.00013 2.67712 A1 1.97847 0.00098 0.01076 0.00820 0.01680 1.99527 A2 2.03147 0.00379 0.04774 0.03449 0.05926 2.09073 A3 1.99115 0.00657 0.03754 0.07723 0.09172 2.08288 A4 1.78803 0.00146 -0.02106 0.02975 0.01019 1.79822 A5 1.97451 0.00030 0.01354 0.00277 0.01411 1.98862 A6 1.89269 0.00230 0.02158 -0.00660 0.01504 1.90773 A7 1.95029 0.00269 0.02427 -0.00158 0.02197 1.97226 A8 1.96521 -0.00762 -0.03625 -0.03079 -0.06785 1.89735 A9 1.89230 0.00070 -0.00241 0.00612 0.00389 1.89619 A10 1.78911 0.00144 -0.01966 0.02755 0.00944 1.79855 A11 1.97089 0.00001 0.01163 0.00342 0.01279 1.98368 A12 1.89294 0.00246 0.02005 -0.00391 0.01600 1.90895 A13 1.94736 0.00294 0.02287 0.00305 0.02505 1.97241 A14 1.96915 -0.00798 -0.03520 -0.03593 -0.07166 1.89749 A15 1.89360 0.00096 -0.00009 0.00551 0.00569 1.89929 A16 1.98151 0.00092 0.01144 0.00530 0.01470 1.99621 A17 1.99042 0.00661 0.03801 0.07806 0.09310 2.08352 A18 2.02923 0.00381 0.04653 0.03654 0.06003 2.08926 A19 1.88908 0.00278 0.00657 0.01800 0.02646 1.91554 A20 1.91735 0.00008 0.01687 -0.01262 0.00427 1.92163 A21 2.03424 -0.00332 -0.01363 -0.01098 -0.02716 2.00708 A22 1.92559 -0.00247 -0.01362 -0.00298 -0.01854 1.90705 A23 1.87738 0.00167 0.02134 0.00039 0.02119 1.89857 A24 1.81845 0.00103 -0.01905 0.00769 -0.00854 1.80991 A25 1.90833 0.00100 0.00836 0.00436 0.01201 1.92034 A26 1.88550 0.00267 0.00732 0.01784 0.02721 1.91271 A27 2.04332 -0.00464 -0.01132 -0.02641 -0.03865 2.00467 A28 1.93437 -0.00316 -0.00971 -0.01306 -0.02445 1.90992 A29 1.81649 0.00193 -0.00540 0.00019 -0.00203 1.81446 A30 1.87488 0.00191 0.00958 0.01568 0.02343 1.89831 A31 1.93804 -0.00279 -0.01404 -0.00990 -0.02396 1.91407 A32 1.89085 0.00006 -0.00645 0.00392 -0.00220 1.88865 A33 1.91887 0.00213 0.00946 0.00848 0.01705 1.93592 A34 1.86672 0.00084 0.00262 0.00400 0.00631 1.87303 A35 1.92534 0.00232 0.01345 -0.00049 0.01396 1.93930 A36 1.92313 -0.00271 -0.00565 -0.00622 -0.01202 1.91110 A37 1.92161 0.00219 0.01012 0.00622 0.01541 1.93701 A38 1.93996 -0.00320 -0.01546 -0.01164 -0.02703 1.91294 A39 1.88937 0.00018 -0.00760 0.00621 -0.00117 1.88820 A40 1.92099 0.00266 0.01425 0.00312 0.01830 1.93929 A41 1.92434 -0.00284 -0.00500 -0.00791 -0.01293 1.91141 A42 1.86665 0.00086 0.00310 0.00379 0.00654 1.87319 A43 2.24766 0.01210 0.06937 0.04141 0.08392 2.33158 A44 1.93694 -0.00541 -0.01050 0.00683 -0.02004 1.91690 A45 1.96515 0.00199 0.06370 0.01268 0.04531 2.01045 A46 2.28874 0.00682 0.11235 -0.01655 0.06817 2.35691 A47 1.92683 -0.00552 0.01955 -0.02126 -0.01898 1.90786 A48 1.92455 0.00788 -0.01300 0.11536 0.06887 1.99342 A49 1.88568 0.00531 -0.00670 -0.00599 -0.00480 1.88088 D1 -1.07987 0.00191 0.00911 0.01412 0.02322 -1.05665 D2 3.10103 -0.00239 -0.01391 -0.00400 -0.01762 3.08341 D3 1.00122 -0.00504 -0.03322 -0.00891 -0.04264 0.95858 D4 1.28126 0.01762 0.11953 0.18380 0.30522 1.58648 D5 -0.82103 0.01332 0.09652 0.16568 0.26438 -0.55665 D6 -2.92084 0.01066 0.07721 0.16077 0.23937 -2.68148 D7 0.00095 -0.00008 0.00050 -0.00170 -0.00118 -0.00023 D8 2.37962 0.01409 0.11368 0.14639 0.26549 2.64511 D9 -2.37865 -0.01420 -0.11318 -0.14861 -0.26713 -2.64578 D10 0.00002 -0.00003 -0.00001 -0.00053 -0.00046 -0.00044 D11 -1.06926 -0.00092 -0.00515 -0.02192 -0.02460 -1.09386 D12 1.03425 -0.00218 -0.00786 -0.02201 -0.02824 1.00601 D13 3.09640 -0.00301 -0.02906 -0.02899 -0.05407 3.04234 D14 1.04972 0.00167 0.01075 -0.00151 0.01044 1.06016 D15 -3.12996 0.00041 0.00804 -0.00160 0.00680 -3.12316 D16 -1.06780 -0.00042 -0.01316 -0.00859 -0.01902 -1.08683 D17 -3.09877 -0.00101 -0.00039 -0.01731 -0.01776 -3.11653 D18 -0.99526 -0.00227 -0.00310 -0.01740 -0.02140 -1.01666 D19 1.06690 -0.00310 -0.02430 -0.02439 -0.04722 1.01967 D20 -0.96803 0.00422 0.03274 0.01012 0.04252 -0.92552 D21 -3.10134 0.00151 0.01801 0.00976 0.02731 -3.07403 D22 1.13667 0.00217 0.02805 0.00803 0.03520 1.17188 D23 0.99787 0.00326 0.00079 0.02568 0.02736 1.02522 D24 -1.13544 0.00055 -0.01393 0.02532 0.01215 -1.12329 D25 3.10257 0.00121 -0.00389 0.02360 0.02004 3.12262 D26 -3.11826 0.00200 0.00501 0.00703 0.01308 -3.10518 D27 1.03162 -0.00071 -0.00972 0.00667 -0.00213 1.02949 D28 -1.01355 -0.00004 0.00032 0.00495 0.00577 -1.00779 D29 1.08222 -0.00206 -0.00726 -0.01745 -0.02452 1.05770 D30 -1.27871 -0.01781 -0.11800 -0.18752 -0.30716 -1.58588 D31 -3.10335 0.00234 0.01396 0.00494 0.01864 -3.08471 D32 0.81890 -0.01340 -0.09678 -0.16512 -0.26400 0.55490 D33 -1.00403 0.00524 0.03393 0.01135 0.04567 -0.95837 D34 2.91822 -0.01050 -0.07681 -0.15871 -0.23698 2.68124 D35 -1.03386 0.00212 0.00796 0.02105 0.02755 -1.00630 D36 1.07282 0.00049 0.00542 0.01852 0.02170 1.09452 D37 -3.09269 0.00193 0.01615 0.03513 0.04671 -3.04598 D38 3.13547 -0.00021 -0.00578 -0.00094 -0.00688 3.12858 D39 -1.04104 -0.00184 -0.00832 -0.00347 -0.01273 -1.05378 D40 1.07663 -0.00040 0.00241 0.01315 0.01227 1.08890 D41 0.99836 0.00220 0.00252 0.01601 0.01961 1.01796 D42 3.10503 0.00058 -0.00002 0.01348 0.01376 3.11879 D43 -1.06048 0.00201 0.01071 0.03009 0.03876 -1.02172 D44 3.10108 -0.00168 -0.01873 -0.01081 -0.02903 3.07205 D45 -1.13705 -0.00221 -0.02777 -0.00923 -0.03612 -1.17317 D46 0.96545 -0.00420 -0.03292 -0.00934 -0.04198 0.92347 D47 1.13161 -0.00059 0.01202 -0.02247 -0.01137 1.12024 D48 -3.10652 -0.00112 0.00298 -0.02089 -0.01846 -3.12498 D49 -1.00402 -0.00311 -0.00217 -0.02100 -0.02432 -1.02834 D50 -1.03535 0.00044 0.00712 -0.00565 0.00058 -1.03477 D51 1.00971 -0.00009 -0.00192 -0.00408 -0.00651 1.00320 D52 3.11221 -0.00209 -0.00707 -0.00419 -0.01237 3.09984 D53 0.00088 -0.00010 0.00006 -0.00090 -0.00084 0.00004 D54 -2.07575 -0.00209 -0.00836 -0.01765 -0.02672 -2.10247 D55 2.19691 -0.00392 -0.01210 -0.03002 -0.04170 2.15521 D56 2.08216 0.00184 0.01046 0.01156 0.02286 2.10502 D57 0.00554 -0.00015 0.00204 -0.00519 -0.00303 0.00251 D58 -2.00499 -0.00197 -0.00170 -0.01756 -0.01801 -2.02299 D59 -2.19056 0.00320 0.01862 0.01472 0.03459 -2.15597 D60 2.01600 0.00121 0.01021 -0.00202 0.00870 2.02471 D61 0.00548 -0.00061 0.00647 -0.01440 -0.00628 -0.00080 D62 0.27846 0.01360 0.13983 0.12188 0.26575 0.54421 D63 -2.28217 -0.00318 -0.06203 -0.00101 -0.06144 -2.34361 D64 -1.84523 0.01091 0.12364 0.10548 0.23342 -1.61181 D65 1.87733 -0.00586 -0.07821 -0.01740 -0.09377 1.78355 D66 2.39379 0.01248 0.13851 0.10497 0.24940 2.64319 D67 -0.16684 -0.00429 -0.06335 -0.01792 -0.07779 -0.24463 D68 -0.26200 -0.01438 -0.10244 -0.16851 -0.27636 -0.53836 D69 2.26247 0.00526 0.05593 0.02215 0.07926 2.34173 D70 -2.36985 -0.01433 -0.10218 -0.15845 -0.26765 -2.63750 D71 0.15463 0.00531 0.05619 0.03221 0.08796 0.24259 D72 1.86122 -0.01253 -0.09284 -0.15066 -0.24918 1.61204 D73 -1.89749 0.00712 0.06553 0.04000 0.10644 -1.79105 D74 0.00090 0.00012 -0.00040 0.00108 0.00059 0.00149 D75 2.14539 -0.00065 -0.00372 -0.00729 -0.01063 2.13475 D76 -2.08263 0.00030 0.00571 -0.00555 0.00058 -2.08205 D77 -2.14223 0.00063 0.00209 0.00816 0.00975 -2.13247 D78 0.00225 -0.00014 -0.00123 -0.00022 -0.00146 0.00079 D79 2.05742 0.00082 0.00820 0.00152 0.00975 2.06717 D80 2.08379 -0.00016 -0.00590 0.00735 0.00092 2.08471 D81 -2.05492 -0.00093 -0.00921 -0.00102 -0.01030 -2.06521 D82 0.00025 0.00002 0.00021 0.00072 0.00092 0.00117 D83 0.26984 0.00882 0.10162 0.03702 0.13931 0.40915 D84 -2.38993 -0.00919 -0.07554 -0.07550 -0.14019 -2.53012 D85 -0.26481 -0.00922 -0.09775 -0.04486 -0.14330 -0.40812 D86 2.39358 0.00691 0.08783 0.06619 0.13823 2.53181 Item Value Threshold Converged? Maximum Force 0.043702 0.000450 NO RMS Force 0.006319 0.000300 NO Maximum Displacement 0.377197 0.001800 NO RMS Displacement 0.071999 0.001200 NO Predicted change in Energy=-5.783358D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507348 0.063514 0.095285 2 6 0 0.859614 0.024146 0.744831 3 6 0 -0.088489 2.429680 0.376113 4 6 0 -1.001798 1.319865 -0.097130 5 1 0 -0.813697 -0.747173 -0.584828 6 1 0 -1.699327 1.504510 -0.929694 7 6 0 1.739131 0.790231 -0.253022 8 1 0 1.761397 0.244800 -1.237222 9 6 0 1.173615 2.225799 -0.473324 10 1 0 0.923021 2.366510 -1.561110 11 1 0 -0.529692 3.452105 0.265608 12 1 0 1.233551 -1.009518 0.953386 13 6 0 0.265822 2.202833 1.840583 14 1 0 0.999218 2.980614 2.175979 15 1 0 -0.665129 2.336578 2.451151 16 6 0 0.817172 0.800504 2.055420 17 1 0 1.842838 0.834603 2.505596 18 1 0 0.156914 0.243919 2.770653 19 6 0 3.152268 1.029863 0.199474 20 6 0 2.323147 3.125870 -0.122073 21 8 0 3.900727 0.427599 0.888221 22 8 0 2.429758 4.261631 0.323579 23 8 0 3.513355 2.360600 -0.053301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513950 0.000000 3 C 2.419307 2.611790 0.000000 4 C 1.363790 2.419223 1.513202 0.000000 5 H 1.101643 2.272201 3.397312 2.132107 0.000000 6 H 2.132572 3.397600 2.270654 1.101728 2.444043 7 C 2.386652 1.534975 2.534521 2.795980 2.998440 8 H 2.637355 2.188706 3.286126 3.176605 2.835619 9 C 2.797219 2.535700 1.534932 2.386348 3.577766 10 H 3.177010 3.287561 2.186316 2.635077 3.696531 11 H 3.392942 3.729709 1.119028 2.213799 4.293930 12 H 2.217762 1.118832 3.729493 3.395054 2.574132 13 C 2.867149 2.509968 1.523702 2.478149 3.968693 14 H 3.886966 3.287610 2.173971 3.453863 4.980473 15 H 3.277471 3.253262 2.155681 2.764197 4.329984 16 C 2.477830 1.523870 2.508886 2.865634 3.467846 17 H 3.453629 2.173445 3.287703 3.886079 4.371489 18 H 2.762496 2.155469 3.251399 3.274821 3.630924 19 C 3.786487 2.562254 3.534571 4.174726 4.416092 20 C 4.175761 3.537534 2.559074 3.783852 5.005437 21 O 4.493600 3.071108 4.492709 5.079548 5.076984 22 O 5.128635 4.538621 3.114542 4.539444 6.036002 23 O 4.633005 3.624689 3.628009 4.633751 5.353892 6 7 8 9 10 6 H 0.000000 7 C 3.576461 0.000000 8 H 3.695680 1.125451 0.000000 9 C 2.997053 1.558588 2.203040 0.000000 10 H 2.831684 2.204946 2.304220 1.125112 0.000000 11 H 2.567084 3.535832 4.218339 2.225107 2.574061 12 H 4.297453 2.224889 2.578894 3.536435 4.220982 13 C 3.467550 2.923913 3.942527 2.485715 3.468460 14 H 4.371067 3.353401 4.440218 2.760247 3.787976 15 H 3.632081 3.934998 4.885453 3.456270 4.315246 16 C 3.967278 2.485764 3.470138 2.924562 3.942445 17 H 4.979651 2.760923 3.789879 3.355182 4.441947 18 H 4.327504 3.456079 4.317109 3.935088 4.884310 19 C 5.003827 1.503041 2.148241 2.407901 3.139398 20 C 4.411503 2.411106 3.140014 1.501643 2.146581 21 O 5.985412 2.471121 3.021202 3.538993 4.315708 22 O 5.120717 3.586091 4.360933 2.521420 3.068190 23 O 5.354718 2.377776 2.991260 2.380961 2.997224 11 12 13 14 15 11 H 0.000000 12 H 4.846457 0.000000 13 C 2.161960 3.470277 0.000000 14 H 2.491864 4.179809 1.120403 0.000000 15 H 2.457507 4.128516 1.121316 1.805700 0.000000 16 C 3.471089 2.159637 1.522060 2.191017 2.171023 17 H 4.183032 2.486236 2.191181 2.329315 2.923832 18 H 4.127849 2.456159 2.171229 2.924486 2.270916 19 C 4.407772 2.899816 3.521458 3.513919 4.620614 20 C 2.897485 4.409679 2.989415 2.656111 4.021723 21 O 5.400361 3.030409 4.155837 4.073692 5.189797 22 O 3.068719 5.441744 3.350010 2.668114 4.220274 23 O 4.199918 4.191494 3.762732 3.416868 4.871609 16 17 18 19 20 16 C 0.000000 17 H 1.120630 0.000000 18 H 1.121288 1.805964 0.000000 19 C 2.991625 2.659122 4.025025 0.000000 20 C 3.523743 3.519267 4.622345 2.276857 0.000000 21 O 3.318091 2.648860 4.194452 1.182069 3.284832 22 O 4.192744 4.104898 5.224557 3.313871 1.224713 23 O 3.761649 3.415734 4.870396 1.401834 1.416673 21 22 23 21 O 0.000000 22 O 4.145163 0.000000 23 O 2.184723 2.220391 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.332413 -0.663786 -0.656925 2 6 0 -1.135899 -1.296647 0.021224 3 6 0 -1.108521 1.314956 0.006187 4 6 0 -2.317458 0.699900 -0.664601 5 1 0 -2.851544 -1.202482 -1.465583 6 1 0 -2.824237 1.241370 -1.479334 7 6 0 0.045815 -0.786629 -0.815185 8 1 0 -0.045446 -1.163279 -1.871805 9 6 0 0.062446 0.771843 -0.824406 10 1 0 -0.023396 1.140804 -1.883828 11 1 0 -1.136395 2.432991 0.044197 12 1 0 -1.183098 -2.413136 0.076092 13 6 0 -0.990838 0.777568 1.427114 14 1 0 -0.057357 1.173337 1.903856 15 1 0 -1.859210 1.165051 2.021368 16 6 0 -1.008047 -0.744370 1.435728 17 1 0 -0.083878 -1.155785 1.917872 18 1 0 -1.885464 -1.105683 2.033121 19 6 0 1.403852 -1.153999 -0.286122 20 6 0 1.424937 1.122721 -0.299589 21 8 0 1.818687 -2.078544 0.322496 22 8 0 1.897544 2.065869 0.322534 23 8 0 2.244617 -0.032642 -0.314594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3236955 0.9053311 0.7016627 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.2441780289 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.124797762816 A.U. after 14 cycles Convg = 0.3006D-08 -V/T = 0.9974 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 0.008599109 0.022878863 -0.021284190 2 6 -0.012480882 0.001460609 0.002093297 3 6 -0.008944708 -0.008033551 0.003827819 4 6 0.023534269 -0.016237956 -0.015468266 5 1 -0.005420256 -0.006924065 0.016941460 6 1 -0.010370950 0.005478870 0.015034850 7 6 -0.001989456 -0.002192480 -0.012540659 8 1 0.000090805 -0.000856130 0.002233275 9 6 -0.001467031 0.002200248 -0.010415815 10 1 -0.000390274 0.001256259 0.001442654 11 1 0.001196624 -0.001350476 -0.004740701 12 1 0.000191671 0.000310663 -0.005400523 13 6 -0.003101681 -0.000886737 0.005480826 14 1 0.000948096 -0.000428873 -0.000351422 15 1 0.000291016 0.000563423 0.000826367 16 6 -0.003230193 -0.000042274 0.005475897 17 1 0.000242511 0.000904431 -0.000505238 18 1 0.000495770 0.000055417 0.000945925 19 6 -0.056472797 0.046147212 -0.030475654 20 6 0.012581903 0.000951841 0.022449749 21 8 0.062751327 -0.054349427 0.042236026 22 8 -0.002094545 -0.006735016 -0.016410541 23 8 -0.004960327 0.015829150 -0.001395137 ------------------------------------------------------------------- Cartesian Forces: Max 0.062751327 RMS 0.016927172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.092033126 RMS 0.008010675 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.58D-02 DEPred=-5.78D-02 R= 7.92D-01 SS= 1.41D+00 RLast= 1.11D+00 DXNew= 1.4270D+00 3.3175D+00 Trust test= 7.92D-01 RLast= 1.11D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.00472 0.00559 0.00689 0.00756 Eigenvalues --- 0.00871 0.01495 0.02024 0.02348 0.02931 Eigenvalues --- 0.03152 0.03422 0.04191 0.04533 0.04549 Eigenvalues --- 0.04923 0.05066 0.05125 0.05136 0.05614 Eigenvalues --- 0.05679 0.06205 0.07611 0.07902 0.07957 Eigenvalues --- 0.08093 0.08143 0.08682 0.09731 0.10713 Eigenvalues --- 0.11627 0.12503 0.14342 0.16465 0.19217 Eigenvalues --- 0.19578 0.21799 0.23482 0.24164 0.25344 Eigenvalues --- 0.25848 0.26351 0.26602 0.26973 0.27602 Eigenvalues --- 0.27813 0.29309 0.29603 0.29988 0.31461 Eigenvalues --- 0.31462 0.31575 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31583 0.31583 0.31668 0.32569 Eigenvalues --- 0.36298 0.52527 1.07755 RFO step: Lambda=-3.74147069D-02 EMin= 3.27206075D-03 Quartic linear search produced a step of 0.30402. Iteration 1 RMS(Cart)= 0.05117791 RMS(Int)= 0.00917876 Iteration 2 RMS(Cart)= 0.00740392 RMS(Int)= 0.00338233 Iteration 3 RMS(Cart)= 0.00012840 RMS(Int)= 0.00337912 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00337912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86095 -0.00600 0.00281 -0.02687 -0.02295 2.83800 R2 2.57719 -0.01322 -0.00088 -0.05514 -0.05343 2.52376 R3 2.08180 -0.00386 -0.00307 -0.01360 -0.01667 2.06513 R4 2.90068 0.00253 -0.00204 0.02180 0.01909 2.91978 R5 2.11429 -0.00123 -0.00083 -0.00310 -0.00393 2.11036 R6 2.87970 0.00383 -0.00152 0.02178 0.01987 2.89956 R7 2.85954 -0.00541 0.00163 -0.02566 -0.02298 2.83656 R8 2.90060 0.00307 -0.00278 0.02130 0.01810 2.91870 R9 2.11466 -0.00124 -0.00100 -0.00344 -0.00444 2.11022 R10 2.87938 0.00359 -0.00068 0.01967 0.01870 2.89808 R11 2.08196 -0.00388 -0.00296 -0.01367 -0.01664 2.06533 R12 2.12679 -0.00154 0.00062 -0.00412 -0.00350 2.12330 R13 2.94530 -0.00251 0.01403 -0.00573 0.00672 2.95202 R14 2.84034 0.00929 -0.01122 0.03545 0.02414 2.86447 R15 2.12615 -0.00115 0.00088 -0.00317 -0.00229 2.12386 R16 2.83769 0.00478 -0.01432 0.01731 0.00310 2.84079 R17 2.11725 0.00022 -0.00005 -0.00022 -0.00027 2.11699 R18 2.11898 0.00028 0.00054 0.00067 0.00121 2.12019 R19 2.87628 -0.00505 0.00006 -0.01736 -0.01826 2.85801 R20 2.11768 0.00005 0.00027 -0.00088 -0.00061 2.11708 R21 2.11893 0.00028 0.00064 0.00082 0.00146 2.12039 R22 2.23379 0.09203 -0.03693 0.15271 0.11578 2.34957 R23 2.64908 0.01167 0.00147 0.00521 0.00634 2.65542 R24 2.31437 -0.01240 -0.00017 -0.07299 -0.07316 2.24121 R25 2.67712 -0.00617 0.00004 0.00677 0.00708 2.68420 A1 1.99527 0.00164 0.00511 0.00331 0.00696 2.00223 A2 2.09073 -0.00193 0.01802 0.01014 0.00999 2.10072 A3 2.08288 0.00387 0.02789 0.05294 0.06430 2.14718 A4 1.79822 0.00121 0.00310 0.02346 0.02784 1.82606 A5 1.98862 0.00001 0.00429 -0.01314 -0.01027 1.97835 A6 1.90773 -0.00105 0.00457 -0.01300 -0.00769 1.90004 A7 1.97226 -0.00133 0.00668 -0.01530 -0.00922 1.96305 A8 1.89735 0.00166 -0.02063 0.01508 -0.00593 1.89143 A9 1.89619 -0.00036 0.00118 0.00429 0.00551 1.90170 A10 1.79855 0.00107 0.00287 0.02204 0.02623 1.82478 A11 1.98368 0.00028 0.00389 -0.00957 -0.00709 1.97659 A12 1.90895 -0.00110 0.00487 -0.01254 -0.00704 1.90191 A13 1.97241 -0.00127 0.00762 -0.01387 -0.00698 1.96543 A14 1.89749 0.00169 -0.02179 0.01348 -0.00850 1.88899 A15 1.89929 -0.00054 0.00173 0.00174 0.00351 1.90280 A16 1.99621 0.00148 0.00447 0.00242 0.00543 2.00163 A17 2.08352 0.00385 0.02830 0.05231 0.06414 2.14766 A18 2.08926 -0.00176 0.01825 0.01141 0.01158 2.10084 A19 1.91554 0.00091 0.00804 0.00517 0.01369 1.92922 A20 1.92163 -0.00158 0.00130 -0.01561 -0.01439 1.90724 A21 2.00708 0.00037 -0.00826 0.01033 0.00115 2.00823 A22 1.90705 -0.00101 -0.00564 -0.00178 -0.00776 1.89929 A23 1.89857 0.00004 0.00644 -0.00500 0.00111 1.89968 A24 1.80991 0.00117 -0.00259 0.00634 0.00484 1.81475 A25 1.92034 -0.00180 0.00365 -0.01042 -0.00740 1.91294 A26 1.91271 0.00100 0.00827 0.00714 0.01599 1.92870 A27 2.00467 0.00138 -0.01175 0.00901 -0.00358 2.00109 A28 1.90992 -0.00070 -0.00743 -0.00391 -0.01133 1.89859 A29 1.81446 0.00068 -0.00062 -0.00228 -0.00159 1.81287 A30 1.89831 -0.00069 0.00712 -0.00059 0.00607 1.90438 A31 1.91407 0.00020 -0.00729 0.00425 -0.00296 1.91111 A32 1.88865 0.00102 -0.00067 0.01145 0.01094 1.89959 A33 1.93592 -0.00134 0.00518 -0.01073 -0.00602 1.92990 A34 1.87303 -0.00019 0.00192 -0.00006 0.00176 1.87479 A35 1.93930 0.00071 0.00424 -0.00622 -0.00198 1.93732 A36 1.91110 -0.00034 -0.00365 0.00218 -0.00116 1.90995 A37 1.93701 -0.00141 0.00468 -0.01133 -0.00723 1.92978 A38 1.91294 0.00029 -0.00822 0.00544 -0.00264 1.91030 A39 1.88820 0.00109 -0.00036 0.01243 0.01223 1.90043 A40 1.93929 0.00068 0.00556 -0.00655 -0.00100 1.93829 A41 1.91141 -0.00036 -0.00393 0.00140 -0.00212 1.90929 A42 1.87319 -0.00022 0.00199 -0.00048 0.00138 1.87457 A43 2.33158 0.00165 0.02551 0.00497 0.02252 2.35410 A44 1.91690 -0.00497 -0.00609 0.00142 -0.00936 1.90754 A45 2.01045 0.00437 0.01377 0.00117 0.00629 2.01674 A46 2.35691 -0.00212 0.02072 -0.02303 -0.01316 2.34375 A47 1.90786 0.00198 -0.00577 0.01394 0.00299 1.91085 A48 1.99342 0.00131 0.02094 0.02257 0.03277 2.02619 A49 1.88088 0.00099 -0.00146 0.00536 0.00733 1.88822 D1 -1.05665 -0.00054 0.00706 -0.00082 0.00657 -1.05008 D2 3.08341 0.00028 -0.00536 0.00948 0.00492 3.08832 D3 0.95858 0.00152 -0.01296 0.02257 0.01037 0.96894 D4 1.58648 0.00786 0.09279 0.14820 0.23980 1.82628 D5 -0.55665 0.00867 0.08038 0.15851 0.23815 -0.31850 D6 -2.68148 0.00991 0.07277 0.17160 0.24360 -2.43788 D7 -0.00023 0.00001 -0.00036 0.00001 -0.00029 -0.00052 D8 2.64511 0.00661 0.08071 0.13527 0.22277 2.86788 D9 -2.64578 -0.00656 -0.08121 -0.13520 -0.22319 -2.86897 D10 -0.00044 0.00003 -0.00014 0.00007 -0.00013 -0.00057 D11 -1.09386 0.00002 -0.00748 -0.00079 -0.00706 -1.10092 D12 1.00601 -0.00164 -0.00859 -0.00954 -0.01717 0.98884 D13 3.04234 -0.00102 -0.01644 -0.00580 -0.02037 3.02197 D14 1.06016 0.00009 0.00317 -0.00985 -0.00641 1.05375 D15 -3.12316 -0.00158 0.00207 -0.01860 -0.01651 -3.13967 D16 -1.08683 -0.00096 -0.00578 -0.01486 -0.01971 -1.10654 D17 -3.11653 -0.00007 -0.00540 -0.00383 -0.00941 -3.12594 D18 -1.01666 -0.00174 -0.00651 -0.01258 -0.01952 -1.03618 D19 1.01967 -0.00112 -0.01436 -0.00885 -0.02272 0.99695 D20 -0.92552 0.00016 0.01293 -0.01406 -0.00234 -0.92786 D21 -3.07403 0.00006 0.00830 -0.00187 0.00553 -3.06850 D22 1.17188 -0.00045 0.01070 -0.01127 -0.00161 1.17027 D23 1.02522 0.00190 0.00832 0.01465 0.02338 1.04860 D24 -1.12329 0.00180 0.00369 0.02684 0.03126 -1.09204 D25 3.12262 0.00129 0.00609 0.01743 0.02412 -3.13645 D26 -3.10518 0.00108 0.00398 0.00800 0.01181 -3.09337 D27 1.02949 0.00098 -0.00065 0.02019 0.01969 1.04918 D28 -1.00779 0.00047 0.00175 0.01078 0.01255 -0.99524 D29 1.05770 0.00046 -0.00745 -0.00176 -0.00941 1.04829 D30 -1.58588 -0.00789 -0.09338 -0.15007 -0.24222 -1.82809 D31 -3.08471 -0.00022 0.00567 -0.00933 -0.00436 -3.08908 D32 0.55490 -0.00857 -0.08026 -0.15764 -0.23717 0.31772 D33 -0.95837 -0.00153 0.01388 -0.02286 -0.00976 -0.96813 D34 2.68124 -0.00988 -0.07205 -0.17116 -0.24257 2.43867 D35 -1.00630 0.00164 0.00838 0.01040 0.01779 -0.98852 D36 1.09452 0.00028 0.00660 0.00356 0.00916 1.10368 D37 -3.04598 0.00115 0.01420 0.01485 0.02722 -3.01876 D38 3.12858 0.00130 -0.00209 0.01524 0.01304 -3.14156 D39 -1.05378 -0.00006 -0.00387 0.00840 0.00441 -1.04936 D40 1.08890 0.00081 0.00373 0.01970 0.02247 1.11138 D41 1.01796 0.00163 0.00596 0.01264 0.01894 1.03690 D42 3.11879 0.00027 0.00418 0.00579 0.01032 3.12910 D43 -1.02172 0.00114 0.01178 0.01709 0.02837 -0.99334 D44 3.07205 -0.00015 -0.00883 0.00141 -0.00648 3.06557 D45 -1.17317 0.00031 -0.01098 0.01015 0.00021 -1.17296 D46 0.92347 -0.00027 -0.01276 0.01361 0.00206 0.92553 D47 1.12024 -0.00171 -0.00346 -0.02507 -0.02932 1.09092 D48 -3.12498 -0.00126 -0.00561 -0.01633 -0.02263 3.13557 D49 -1.02834 -0.00184 -0.00739 -0.01287 -0.02079 -1.04913 D50 -1.03477 -0.00088 0.00017 -0.01763 -0.01760 -1.05237 D51 1.00320 -0.00042 -0.00198 -0.00889 -0.01091 0.99229 D52 3.09984 -0.00100 -0.00376 -0.00543 -0.00907 3.09077 D53 0.00004 0.00009 -0.00026 -0.00023 -0.00041 -0.00037 D54 -2.10247 0.00042 -0.00812 -0.00008 -0.00842 -2.11089 D55 2.15521 0.00118 -0.01268 0.00353 -0.00954 2.14567 D56 2.10502 -0.00041 0.00695 -0.00469 0.00273 2.10774 D57 0.00251 -0.00007 -0.00092 -0.00454 -0.00529 -0.00278 D58 -2.02299 0.00068 -0.00547 -0.00093 -0.00641 -2.02940 D59 -2.15597 -0.00021 0.01052 -0.00800 0.00301 -2.15296 D60 2.02471 0.00013 0.00265 -0.00785 -0.00500 2.01971 D61 -0.00080 0.00088 -0.00191 -0.00424 -0.00612 -0.00692 D62 0.54421 0.00709 0.08079 0.08356 0.16563 0.70984 D63 -2.34361 0.00127 -0.01868 0.04459 0.02573 -2.31788 D64 -1.61181 0.00559 0.07096 0.07328 0.14582 -1.46599 D65 1.78355 -0.00023 -0.02851 0.03431 0.00592 1.78947 D66 2.64319 0.00614 0.07582 0.07434 0.15180 2.79499 D67 -0.24463 0.00032 -0.02365 0.03537 0.01190 -0.23273 D68 -0.53836 -0.00691 -0.08402 -0.11028 -0.19403 -0.73239 D69 2.34173 -0.00054 0.02410 -0.03604 -0.01242 2.32932 D70 -2.63750 -0.00592 -0.08137 -0.10088 -0.18188 -2.81938 D71 0.24259 0.00044 0.02674 -0.02664 -0.00026 0.24233 D72 1.61204 -0.00515 -0.07575 -0.09498 -0.17078 1.44126 D73 -1.79105 0.00121 0.03236 -0.02075 0.01083 -1.78022 D74 0.00149 0.00001 0.00018 0.00039 0.00055 0.00204 D75 2.13475 -0.00014 -0.00323 -0.00513 -0.00850 2.12626 D76 -2.08205 -0.00023 0.00018 -0.00885 -0.00873 -2.09078 D77 -2.13247 0.00020 0.00297 0.00678 0.00984 -2.12264 D78 0.00079 0.00005 -0.00045 0.00126 0.00079 0.00158 D79 2.06717 -0.00004 0.00296 -0.00246 0.00056 2.06773 D80 2.08471 0.00022 0.00028 0.00928 0.00960 2.09431 D81 -2.06521 0.00007 -0.00313 0.00376 0.00056 -2.06466 D82 0.00117 -0.00002 0.00028 0.00004 0.00032 0.00149 D83 0.40915 -0.00005 0.04235 -0.05595 -0.01245 0.39670 D84 -2.53012 -0.00455 -0.04262 -0.08763 -0.12542 -2.65553 D85 -0.40812 -0.00065 -0.04357 0.04932 0.00479 -0.40332 D86 2.53181 0.00366 0.04202 0.09924 0.14281 2.67462 Item Value Threshold Converged? Maximum Force 0.092033 0.000450 NO RMS Force 0.008011 0.000300 NO Maximum Displacement 0.279565 0.001800 NO RMS Displacement 0.055978 0.001200 NO Predicted change in Energy=-2.786076D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503869 0.080898 0.062999 2 6 0 0.851604 0.031438 0.707716 3 6 0 -0.089820 2.417477 0.346047 4 6 0 -0.988938 1.311119 -0.123729 5 1 0 -0.910335 -0.801801 -0.436889 6 1 0 -1.827754 1.526268 -0.790498 7 6 0 1.773377 0.804000 -0.262208 8 1 0 1.826387 0.281790 -1.255668 9 6 0 1.204240 2.242567 -0.478769 10 1 0 0.996055 2.388328 -1.573558 11 1 0 -0.540619 3.432222 0.227532 12 1 0 1.211598 -1.007650 0.902234 13 6 0 0.249172 2.190668 1.824415 14 1 0 0.982948 2.966471 2.163076 15 1 0 -0.683465 2.321649 2.434180 16 6 0 0.797280 0.797103 2.036301 17 1 0 1.821465 0.831929 2.488982 18 1 0 0.133824 0.240236 2.749566 19 6 0 3.183018 1.040111 0.242623 20 6 0 2.335789 3.143290 -0.068705 21 8 0 4.016941 0.360624 0.866128 22 8 0 2.414684 4.285587 0.240364 23 8 0 3.532482 2.384760 0.032034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501803 0.000000 3 C 2.389803 2.590418 0.000000 4 C 1.335516 2.390916 1.501043 0.000000 5 H 1.092822 2.260273 3.413208 2.137447 0.000000 6 H 2.137808 3.414398 2.259735 1.092923 2.527173 7 C 2.411324 1.545079 2.538658 2.811891 3.132318 8 H 2.685020 2.206299 3.286107 3.204194 3.055195 9 C 2.807839 2.534006 1.544508 2.409082 3.706933 10 H 3.201926 3.283292 2.205642 2.683763 3.886292 11 H 3.355562 3.705967 1.116680 2.196236 4.301755 12 H 2.198199 1.116753 3.706012 3.357328 2.517583 13 C 2.849700 2.504439 1.533600 2.470180 3.925917 14 H 3.866198 3.278680 2.180325 3.443545 4.954212 15 H 3.267372 3.253026 2.172992 2.767197 4.248582 16 C 2.469789 1.534383 2.503900 2.849652 3.404278 17 H 3.443345 2.180442 3.280113 3.867072 4.323486 18 H 2.765807 2.174387 3.250738 3.265457 3.511354 19 C 3.813855 2.582484 3.552365 4.196769 4.539814 20 C 4.178427 3.534015 2.565620 3.796537 5.122170 21 O 4.600107 3.186348 4.622403 5.190576 5.227536 22 O 5.121409 4.556251 3.126267 4.534829 6.115222 23 O 4.647674 3.630672 3.636035 4.649754 5.487503 6 7 8 9 10 6 H 0.000000 7 C 3.710647 0.000000 8 H 3.888168 1.123599 0.000000 9 C 3.131013 1.562143 2.198928 0.000000 10 H 3.054542 2.198628 2.286484 1.123900 0.000000 11 H 2.515107 3.535813 4.210442 2.226808 2.587471 12 H 4.303922 2.225668 2.587888 3.531449 4.208167 13 C 3.404823 2.932583 3.952004 2.493893 3.484699 14 H 4.324098 3.344109 4.427947 2.748154 3.781118 15 H 3.512915 3.950929 4.906665 3.472024 4.345940 16 C 3.925974 2.497190 3.487359 2.929259 3.950012 17 H 4.955189 2.751752 3.784849 3.343413 4.428082 18 H 4.246613 3.475161 4.348379 3.946804 4.903789 19 C 5.139213 1.515814 2.158790 2.425256 3.146269 20 C 4.524471 2.413718 3.139516 1.503283 2.151612 21 O 6.185757 2.550158 3.050698 3.641668 4.380571 22 O 5.164765 3.575655 4.314464 2.481182 2.983691 23 O 5.490510 2.383240 2.998570 2.387855 3.001899 11 12 13 14 15 11 H 0.000000 12 H 4.820576 0.000000 13 C 2.171465 3.464956 0.000000 14 H 2.506893 4.175601 1.120262 0.000000 15 H 2.474484 4.125815 1.121954 1.807269 0.000000 16 C 3.464891 2.171382 1.512396 2.180987 2.162210 17 H 4.177933 2.504747 2.181725 2.316375 2.914951 18 H 4.123628 2.476177 2.161804 2.915020 2.258254 19 C 4.425821 2.918031 3.526088 3.498473 4.625467 20 C 2.906022 4.408723 2.974116 2.615778 4.006922 21 O 5.532980 3.121446 4.296912 4.204477 5.328998 22 O 3.076071 5.468441 3.404019 2.736195 4.274156 23 O 4.210172 4.201452 3.745721 3.373404 4.852679 16 17 18 19 20 16 C 0.000000 17 H 1.120308 0.000000 18 H 1.122061 1.807246 0.000000 19 C 2.994675 2.635013 4.027672 0.000000 20 C 3.507515 3.485496 4.606412 2.288686 0.000000 21 O 3.453410 2.770541 4.317456 1.243338 3.382812 22 O 4.243927 4.163646 5.278569 3.335185 1.185998 23 O 3.744206 3.372752 4.851272 1.405189 1.420419 21 22 23 21 O 0.000000 22 O 4.285341 0.000000 23 O 2.242218 2.214953 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.316595 -0.704263 -0.675354 2 6 0 -1.111708 -1.312607 -0.016887 3 6 0 -1.163508 1.277242 -0.000681 4 6 0 -2.342981 0.630968 -0.667242 5 1 0 -2.956123 -1.308672 -1.323392 6 1 0 -3.005544 1.217972 -1.308271 7 6 0 0.089177 -0.771391 -0.824495 8 1 0 0.040757 -1.127346 -1.889120 9 6 0 0.056382 0.790367 -0.813287 10 1 0 -0.004322 1.158640 -1.873401 11 1 0 -1.235615 2.390854 0.039862 12 1 0 -1.138946 -2.428669 0.011412 13 6 0 -1.037328 0.732194 1.427230 14 1 0 -0.114050 1.148389 1.906111 15 1 0 -1.916050 1.085393 2.028794 16 6 0 -1.008750 -0.779906 1.418370 17 1 0 -0.071345 -1.167560 1.893855 18 1 0 -1.874555 -1.172434 2.014461 19 6 0 1.451973 -1.113074 -0.255523 20 6 0 1.389395 1.174658 -0.234275 21 8 0 1.956994 -2.122458 0.266001 22 8 0 1.823859 2.160811 0.261036 23 8 0 2.249078 0.043935 -0.232968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074573 0.8963947 0.6847857 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5200725033 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.142965712354 A.U. after 13 cycles Convg = 0.9572D-08 -V/T = 0.9970 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 0.009629231 -0.010270249 -0.009932593 2 6 0.003632062 0.004104304 0.003652816 3 6 0.004389230 -0.000188738 0.003968575 4 6 0.000796612 0.010503392 -0.013009996 5 1 -0.003302066 -0.005751377 0.008594920 6 1 -0.007105453 0.003951112 0.007172305 7 6 0.001371297 -0.001786204 0.002330821 8 1 0.000790417 -0.002397127 0.003196576 9 6 -0.003529738 -0.007043292 -0.000865494 10 1 -0.001462346 0.002765438 0.002257493 11 1 0.001393804 0.000397684 -0.004115514 12 1 0.001466123 -0.000450902 -0.003962444 13 6 -0.005154662 0.005187085 0.000147353 14 1 0.000371131 0.000259664 -0.000394270 15 1 0.000328539 0.001358904 -0.000695870 16 6 -0.000009660 -0.007241842 0.001444727 17 1 0.000560292 0.000031589 -0.000475956 18 1 0.001269062 -0.000961349 -0.000512850 19 6 0.022899247 -0.013021834 0.023997901 20 6 0.002598305 -0.073061529 -0.014950334 21 8 -0.032400872 0.024782039 -0.031531546 22 8 0.007133785 0.072798747 0.013647141 23 8 -0.005664336 -0.003965516 0.010036240 ------------------------------------------------------------------- Cartesian Forces: Max 0.073061529 RMS 0.015383304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.074147295 RMS 0.007560897 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.82D-02 DEPred=-2.79D-02 R= 6.52D-01 SS= 1.41D+00 RLast= 8.41D-01 DXNew= 2.4000D+00 2.5229D+00 Trust test= 6.52D-01 RLast= 8.41D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00440 0.00489 0.00665 0.00686 Eigenvalues --- 0.00727 0.01230 0.02056 0.02375 0.02949 Eigenvalues --- 0.03145 0.03430 0.04233 0.04583 0.04592 Eigenvalues --- 0.04935 0.05076 0.05129 0.05131 0.05648 Eigenvalues --- 0.05669 0.06205 0.07542 0.07879 0.08030 Eigenvalues --- 0.08057 0.08172 0.08686 0.09580 0.10661 Eigenvalues --- 0.11670 0.14450 0.15250 0.16319 0.19170 Eigenvalues --- 0.19427 0.21913 0.23772 0.24758 0.25253 Eigenvalues --- 0.26098 0.26434 0.26872 0.26984 0.27528 Eigenvalues --- 0.27857 0.29296 0.29635 0.30062 0.31457 Eigenvalues --- 0.31461 0.31558 0.31578 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31583 0.31658 0.32492 Eigenvalues --- 0.36367 0.77977 1.18851 RFO step: Lambda=-1.95715137D-02 EMin= 2.67484446D-03 Quartic linear search produced a step of -0.01956. Iteration 1 RMS(Cart)= 0.03994990 RMS(Int)= 0.00271318 Iteration 2 RMS(Cart)= 0.00255643 RMS(Int)= 0.00099206 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00099205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83800 0.00101 0.00045 -0.00820 -0.00721 2.83079 R2 2.52376 0.01610 0.00105 0.01215 0.01447 2.53823 R3 2.06513 0.00194 0.00033 -0.00134 -0.00101 2.06412 R4 2.91978 -0.00593 -0.00037 -0.00974 -0.01040 2.90938 R5 2.11036 0.00020 0.00008 -0.00089 -0.00081 2.10954 R6 2.89956 -0.00144 -0.00039 0.00533 0.00486 2.90443 R7 2.83656 0.00173 0.00045 -0.00498 -0.00402 2.83254 R8 2.91870 -0.00452 -0.00035 -0.00597 -0.00674 2.91196 R9 2.11022 0.00024 0.00009 -0.00091 -0.00083 2.10939 R10 2.89808 -0.00071 -0.00037 0.00625 0.00581 2.90389 R11 2.06533 0.00186 0.00033 -0.00157 -0.00125 2.06408 R12 2.12330 -0.00167 0.00007 -0.00547 -0.00541 2.11789 R13 2.95202 -0.00093 -0.00013 -0.01375 -0.01481 2.93722 R14 2.86447 -0.00823 -0.00047 -0.00956 -0.00997 2.85451 R15 2.12386 -0.00157 0.00004 -0.00485 -0.00480 2.11906 R16 2.84079 0.00541 -0.00006 0.02080 0.02073 2.86152 R17 2.11699 0.00030 0.00001 0.00089 0.00089 2.11788 R18 2.12019 -0.00049 -0.00002 -0.00084 -0.00086 2.11932 R19 2.85801 0.00640 0.00036 0.01196 0.01209 2.87010 R20 2.11708 0.00032 0.00001 0.00070 0.00071 2.11779 R21 2.12039 -0.00060 -0.00003 -0.00103 -0.00106 2.11932 R22 2.34957 -0.05109 -0.00227 -0.03016 -0.03243 2.31714 R23 2.65542 -0.00800 -0.00012 -0.01307 -0.01321 2.64221 R24 2.24121 0.07415 0.00143 0.09578 0.09722 2.33843 R25 2.68420 -0.00676 -0.00014 -0.02718 -0.02748 2.65672 A1 2.00223 -0.00219 -0.00014 -0.00578 -0.00639 1.99584 A2 2.10072 -0.00131 -0.00020 0.00090 -0.00427 2.09646 A3 2.14718 0.00426 -0.00126 0.04335 0.03753 2.18471 A4 1.82606 0.00055 -0.00054 0.01382 0.01358 1.83963 A5 1.97835 -0.00105 0.00020 -0.01023 -0.01009 1.96826 A6 1.90004 0.00106 0.00015 -0.00722 -0.00720 1.89284 A7 1.96305 0.00036 0.00018 -0.01352 -0.01362 1.94943 A8 1.89143 -0.00147 0.00012 0.00733 0.00762 1.89905 A9 1.90170 0.00052 -0.00011 0.01033 0.01023 1.91193 A10 1.82478 0.00088 -0.00051 0.01569 0.01545 1.84023 A11 1.97659 -0.00092 0.00014 -0.00872 -0.00863 1.96796 A12 1.90191 0.00067 0.00014 -0.00894 -0.00892 1.89299 A13 1.96543 0.00005 0.00014 -0.01516 -0.01523 1.95020 A14 1.88899 -0.00135 0.00017 0.00800 0.00831 1.89730 A15 1.90280 0.00064 -0.00007 0.00965 0.00958 1.91238 A16 2.00163 -0.00212 -0.00011 -0.00483 -0.00543 1.99620 A17 2.14766 0.00422 -0.00125 0.04228 0.03648 2.18414 A18 2.10084 -0.00134 -0.00023 0.00094 -0.00421 2.09662 A19 1.92922 -0.00116 -0.00027 -0.00307 -0.00358 1.92564 A20 1.90724 0.00278 0.00028 0.00274 0.00302 1.91026 A21 2.00823 -0.00035 -0.00002 -0.00185 -0.00115 2.00708 A22 1.89929 0.00065 0.00015 0.00699 0.00745 1.90673 A23 1.89968 0.00063 -0.00002 -0.00227 -0.00216 1.89752 A24 1.81475 -0.00252 -0.00009 -0.00177 -0.00285 1.81190 A25 1.91294 0.00105 0.00014 -0.00338 -0.00308 1.90986 A26 1.92870 -0.00076 -0.00031 -0.00335 -0.00386 1.92484 A27 2.00109 -0.00001 0.00007 0.00503 0.00581 2.00689 A28 1.89859 0.00067 0.00022 0.00438 0.00476 1.90335 A29 1.81287 -0.00115 0.00003 0.00423 0.00322 1.81609 A30 1.90438 0.00024 -0.00012 -0.00634 -0.00628 1.89810 A31 1.91111 -0.00035 0.00006 -0.00187 -0.00184 1.90927 A32 1.89959 -0.00047 -0.00021 0.00443 0.00423 1.90382 A33 1.92990 -0.00002 0.00012 -0.00723 -0.00717 1.92273 A34 1.87479 -0.00014 -0.00003 -0.00119 -0.00121 1.87358 A35 1.93732 -0.00097 0.00004 -0.00471 -0.00487 1.93245 A36 1.90995 0.00195 0.00002 0.01098 0.01121 1.92115 A37 1.92978 0.00020 0.00014 -0.00631 -0.00623 1.92354 A38 1.91030 -0.00025 0.00005 -0.00114 -0.00112 1.90918 A39 1.90043 -0.00081 -0.00024 0.00329 0.00307 1.90350 A40 1.93829 -0.00113 0.00002 -0.00550 -0.00567 1.93262 A41 1.90929 0.00204 0.00004 0.01096 0.01120 1.92049 A42 1.87457 -0.00005 -0.00003 -0.00092 -0.00094 1.87363 A43 2.35410 -0.00429 -0.00044 -0.01643 -0.01575 2.33835 A44 1.90754 0.00598 0.00018 0.02666 0.02462 1.93216 A45 2.01674 -0.00149 -0.00012 -0.01022 -0.00912 2.00762 A46 2.34375 0.00189 0.00026 -0.00883 -0.00720 2.33655 A47 1.91085 -0.00117 -0.00006 0.01416 0.01152 1.92237 A48 2.02619 -0.00069 -0.00064 -0.00604 -0.00535 2.02084 A49 1.88822 0.00007 -0.00014 0.01796 0.01403 1.90225 D1 -1.05008 0.00169 -0.00013 0.00648 0.00632 -1.04376 D2 3.08832 0.00149 -0.00010 0.01983 0.01993 3.10826 D3 0.96894 0.00077 -0.00020 0.01861 0.01865 0.98760 D4 1.82628 0.00537 -0.00469 0.16419 0.15845 1.98473 D5 -0.31850 0.00516 -0.00466 0.17753 0.17206 -0.14643 D6 -2.43788 0.00444 -0.00477 0.17631 0.17078 -2.26709 D7 -0.00052 0.00010 0.00001 0.00076 0.00075 0.00022 D8 2.86788 0.00286 -0.00436 0.15533 0.15379 3.02167 D9 -2.86897 -0.00270 0.00437 -0.15415 -0.15268 -3.02165 D10 -0.00057 0.00006 0.00000 0.00042 0.00036 -0.00020 D11 -1.10092 -0.00040 0.00014 -0.00828 -0.00806 -1.10898 D12 0.98884 0.00144 0.00034 0.00017 0.00082 0.98966 D13 3.02197 -0.00003 0.00040 -0.00132 -0.00140 3.02057 D14 1.05375 -0.00112 0.00013 -0.01956 -0.01946 1.03429 D15 -3.13967 0.00073 0.00032 -0.01111 -0.01058 3.13293 D16 -1.10654 -0.00075 0.00039 -0.01260 -0.01281 -1.11935 D17 -3.12594 -0.00123 0.00018 -0.01019 -0.01016 -3.13609 D18 -1.03618 0.00061 0.00038 -0.00174 -0.00128 -1.03745 D19 0.99695 -0.00086 0.00044 -0.00323 -0.00350 0.99345 D20 -0.92786 -0.00205 0.00005 -0.01706 -0.01748 -0.94534 D21 -3.06850 -0.00059 -0.00011 -0.00522 -0.00558 -3.07408 D22 1.17027 0.00007 0.00003 -0.00535 -0.00557 1.16470 D23 1.04860 -0.00162 -0.00046 -0.00075 -0.00131 1.04729 D24 -1.09204 -0.00016 -0.00061 0.01109 0.01059 -1.08145 D25 -3.13645 0.00050 -0.00047 0.01096 0.01060 -3.12585 D26 -3.09337 -0.00177 -0.00023 -0.00639 -0.00688 -3.10025 D27 1.04918 -0.00031 -0.00039 0.00545 0.00501 1.05419 D28 -0.99524 0.00035 -0.00025 0.00532 0.00502 -0.99021 D29 1.04829 -0.00158 0.00018 -0.00681 -0.00664 1.04165 D30 -1.82809 -0.00522 0.00474 -0.16396 -0.15829 -1.98638 D31 -3.08908 -0.00146 0.00009 -0.02000 -0.02012 -3.10920 D32 0.31772 -0.00510 0.00464 -0.17716 -0.17177 0.14596 D33 -0.96813 -0.00077 0.00019 -0.01989 -0.01992 -0.98805 D34 2.43867 -0.00441 0.00475 -0.17704 -0.17157 2.26710 D35 -0.98852 -0.00077 -0.00035 0.00470 0.00406 -0.98446 D36 1.10368 0.00026 -0.00018 0.00588 0.00558 1.10926 D37 -3.01876 -0.00003 -0.00053 -0.00146 -0.00153 -3.02029 D38 -3.14156 -0.00025 -0.00026 0.01380 0.01336 -3.12820 D39 -1.04936 0.00078 -0.00009 0.01497 0.01488 -1.03448 D40 1.11138 0.00049 -0.00044 0.00763 0.00778 1.11916 D41 1.03690 -0.00017 -0.00037 0.00581 0.00540 1.04230 D42 3.12910 0.00086 -0.00020 0.00698 0.00692 3.13602 D43 -0.99334 0.00057 -0.00056 -0.00036 -0.00019 -0.99353 D44 3.06557 0.00063 0.00013 0.00597 0.00634 3.07190 D45 -1.17296 0.00000 0.00000 0.00603 0.00626 -1.16670 D46 0.92553 0.00209 -0.00004 0.01792 0.01832 0.94385 D47 1.09092 -0.00004 0.00057 -0.01201 -0.01152 1.07940 D48 3.13557 -0.00068 0.00044 -0.01196 -0.01159 3.12398 D49 -1.04913 0.00142 0.00041 -0.00007 0.00047 -1.04865 D50 -1.05237 0.00034 0.00034 -0.00439 -0.00399 -1.05636 D51 0.99229 -0.00029 0.00021 -0.00433 -0.00407 0.98822 D52 3.09077 0.00180 0.00018 0.00756 0.00800 3.09877 D53 -0.00037 -0.00033 0.00001 -0.00246 -0.00248 -0.00285 D54 -2.11089 -0.00046 0.00016 0.00099 0.00119 -2.10970 D55 2.14567 -0.00046 0.00019 0.00419 0.00466 2.15033 D56 2.10774 0.00033 -0.00005 -0.00029 -0.00043 2.10731 D57 -0.00278 0.00020 0.00010 0.00316 0.00324 0.00046 D58 -2.02940 0.00021 0.00013 0.00637 0.00671 -2.02269 D59 -2.15296 0.00008 -0.00006 -0.00068 -0.00105 -2.15401 D60 2.01971 -0.00005 0.00010 0.00277 0.00262 2.02233 D61 -0.00692 -0.00005 0.00012 0.00597 0.00609 -0.00083 D62 0.70984 0.00211 -0.00324 0.07319 0.06991 0.77975 D63 -2.31788 -0.00031 -0.00050 0.07293 0.07269 -2.24519 D64 -1.46599 0.00340 -0.00285 0.08046 0.07722 -1.38877 D65 1.78947 0.00098 -0.00012 0.08020 0.08000 1.86947 D66 2.79499 0.00363 -0.00297 0.07435 0.07108 2.86606 D67 -0.23273 0.00121 -0.00023 0.07409 0.07385 -0.15888 D68 -0.73239 -0.00181 0.00380 -0.06994 -0.06639 -0.79877 D69 2.32932 -0.00130 0.00024 -0.08185 -0.08190 2.24741 D70 -2.81938 -0.00233 0.00356 -0.07136 -0.06795 -2.88733 D71 0.24233 -0.00182 0.00001 -0.08327 -0.08347 0.15886 D72 1.44126 -0.00263 0.00334 -0.07571 -0.07224 1.36902 D73 -1.78022 -0.00211 -0.00021 -0.08762 -0.08775 -1.86798 D74 0.00204 -0.00021 -0.00001 -0.00137 -0.00137 0.00066 D75 2.12626 -0.00116 0.00017 -0.01087 -0.01078 2.11548 D76 -2.09078 -0.00062 0.00017 -0.00847 -0.00839 -2.09917 D77 -2.12264 0.00090 -0.00019 0.00915 0.00904 -2.11360 D78 0.00158 -0.00005 -0.00002 -0.00035 -0.00037 0.00121 D79 2.06773 0.00049 -0.00001 0.00204 0.00202 2.06975 D80 2.09431 0.00044 -0.00019 0.00659 0.00649 2.10080 D81 -2.06466 -0.00051 -0.00001 -0.00291 -0.00292 -2.06757 D82 0.00149 0.00003 -0.00001 -0.00052 -0.00052 0.00097 D83 0.39670 -0.00154 0.00024 -0.12801 -0.12872 0.26798 D84 -2.65553 -0.00311 0.00245 -0.12718 -0.12552 -2.78105 D85 -0.40332 0.00330 -0.00009 0.13654 0.13617 -0.26715 D86 2.67462 0.00385 -0.00279 0.12670 0.12348 2.79810 Item Value Threshold Converged? Maximum Force 0.074147 0.000450 NO RMS Force 0.007561 0.000300 NO Maximum Displacement 0.225785 0.001800 NO RMS Displacement 0.039653 0.001200 NO Predicted change in Energy=-1.370317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494308 0.073523 0.045374 2 6 0 0.859353 0.034200 0.685709 3 6 0 -0.077080 2.410359 0.324184 4 6 0 -0.982258 1.310692 -0.142865 5 1 0 -0.953577 -0.846731 -0.322446 6 1 0 -1.898683 1.548989 -0.687308 7 6 0 1.785798 0.809729 -0.268518 8 1 0 1.853092 0.286015 -1.257078 9 6 0 1.223547 2.242524 -0.484956 10 1 0 1.024201 2.396355 -1.577678 11 1 0 -0.522424 3.424448 0.185301 12 1 0 1.224579 -1.006087 0.860609 13 6 0 0.235309 2.184661 1.811746 14 1 0 0.969456 2.956914 2.159163 15 1 0 -0.703848 2.323582 2.408772 16 6 0 0.786147 0.785375 2.024594 17 1 0 1.807371 0.826729 2.484296 18 1 0 0.125212 0.215254 2.728785 19 6 0 3.184316 1.045781 0.251250 20 6 0 2.359945 3.150844 -0.064816 21 8 0 4.011810 0.341281 0.819095 22 8 0 2.440969 4.357021 0.199446 23 8 0 3.527141 2.397625 0.151514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497990 0.000000 3 C 2.390108 2.579484 0.000000 4 C 1.343174 2.389036 1.498916 0.000000 5 H 1.092285 2.253693 3.434386 2.165074 0.000000 6 H 2.164739 3.433151 2.254620 1.092263 2.601120 7 C 2.416487 1.539576 2.526584 2.815828 3.201709 8 H 2.692920 2.196668 3.277009 3.214132 3.167656 9 C 2.817240 2.525824 1.540944 2.418866 3.782826 10 H 3.214921 3.275648 2.197747 2.695038 4.000602 11 H 3.353964 3.695064 1.116242 2.187946 4.322808 12 H 2.187404 1.116323 3.695155 3.353289 2.483823 13 C 2.847686 2.506366 1.536674 2.463086 3.893271 14 H 3.863244 3.274973 2.181996 3.437814 4.931952 15 H 3.269912 3.264018 2.178503 2.759404 4.191992 16 C 2.462440 1.536956 2.505420 2.846242 3.346491 17 H 3.437061 2.182145 3.274923 3.862412 4.277979 18 H 2.757642 2.178509 3.262133 3.266932 3.406113 19 C 3.810504 2.572451 3.536113 4.193548 4.586162 20 C 4.198667 3.539567 2.576573 3.816094 5.198692 21 O 4.579895 3.170185 4.609234 5.177435 5.231592 22 O 5.194993 4.628687 3.185220 4.595192 6.234930 23 O 4.645941 3.603920 3.608378 4.647877 5.552235 6 7 8 9 10 6 H 0.000000 7 C 3.781176 0.000000 8 H 3.999444 1.120739 0.000000 9 C 3.204724 1.554308 2.195547 0.000000 10 H 3.170810 2.193470 2.289843 1.121358 0.000000 11 H 2.484529 3.517186 4.192051 2.212375 2.560686 12 H 4.321947 2.210674 2.559132 3.516251 4.190705 13 C 3.347129 2.936315 3.954713 2.500960 3.486453 14 H 4.279120 3.342223 4.425519 2.750687 3.779047 15 H 3.407835 3.957015 4.912034 3.477799 4.345484 16 C 3.891765 2.501650 3.486703 2.934696 3.953263 17 H 4.931082 2.752951 3.780521 3.340926 4.424558 18 H 4.188638 3.477754 4.344845 3.955287 4.910296 19 C 5.193360 1.510540 2.150454 2.412221 3.136100 20 C 4.592314 2.419082 3.144142 1.514253 2.154580 21 O 6.217856 2.521403 2.995599 3.617966 4.346683 22 O 5.244422 3.637516 4.363502 2.534092 3.001602 23 O 5.555481 2.393766 3.040636 2.394932 3.042173 11 12 13 14 15 11 H 0.000000 12 H 4.810166 0.000000 13 C 2.180953 3.473354 0.000000 14 H 2.518020 4.178123 1.120735 0.000000 15 H 2.487699 4.147570 1.121497 1.806477 0.000000 16 C 3.472761 2.180921 1.518792 2.183414 2.175721 17 H 4.178692 2.516986 2.183502 2.312034 2.924465 18 H 4.145802 2.488044 2.175235 2.924709 2.287968 19 C 4.404807 2.902076 3.525455 3.492587 4.626607 20 C 2.906108 4.407441 2.994840 2.630047 4.023658 21 O 5.519681 3.096091 4.318027 4.230039 5.356679 22 O 3.106701 5.538923 3.490501 2.822435 4.348088 23 O 4.177856 4.170115 3.692950 3.299275 4.796037 16 17 18 19 20 16 C 0.000000 17 H 1.120685 0.000000 18 H 1.121498 1.806471 0.000000 19 C 2.993956 2.632576 4.023192 0.000000 20 C 3.526743 3.493539 4.627735 2.282712 0.000000 21 O 3.472081 2.805014 4.332256 1.226178 3.376921 22 O 4.338924 4.252640 5.377223 3.394048 1.237442 23 O 3.690641 3.296543 4.793558 1.398198 1.405875 21 22 23 21 O 0.000000 22 O 4.356337 0.000000 23 O 2.215652 2.240826 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.335960 -0.662327 -0.672454 2 6 0 -1.139399 -1.285385 -0.021292 3 6 0 -1.127850 1.294072 -0.020081 4 6 0 -2.330307 0.680835 -0.671837 5 1 0 -3.066627 -1.288254 -1.189587 6 1 0 -3.055853 1.312844 -1.188739 7 6 0 0.072994 -0.778623 -0.823532 8 1 0 0.021381 -1.146210 -1.881016 9 6 0 0.082079 0.775657 -0.821220 10 1 0 0.034190 1.143596 -1.879412 11 1 0 -1.166574 2.409543 -0.005203 12 1 0 -1.187316 -2.400578 -0.006244 13 6 0 -1.030377 0.763152 1.418665 14 1 0 -0.095821 1.154919 1.897381 15 1 0 -1.898621 1.152003 2.012554 16 6 0 -1.037746 -0.755622 1.417892 17 1 0 -0.107722 -1.157085 1.897285 18 1 0 -1.910506 -1.135933 2.010692 19 6 0 1.419444 -1.148033 -0.247042 20 6 0 1.434217 1.134625 -0.241712 21 8 0 1.892736 -2.179341 0.217622 22 8 0 1.923826 2.176880 0.211333 23 8 0 2.232300 -0.016910 -0.125459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2990122 0.8953974 0.6777331 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8747144841 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.153576147092 A.U. after 13 cycles Convg = 0.8530D-08 -V/T = 0.9968 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 -0.001057189 -0.001024397 -0.006152115 2 6 0.005375696 0.001889438 0.004641954 3 6 0.005176682 0.002918488 0.003820571 4 6 -0.000389022 -0.001014882 -0.006045197 5 1 -0.001839922 -0.002012783 0.003960750 6 1 -0.003091502 0.001276371 0.003490779 7 6 0.001688079 0.001030104 -0.000369972 8 1 0.000423884 -0.003119869 0.000832502 9 6 0.001585285 0.002644735 0.000316961 10 1 -0.001604366 0.003079890 0.000416730 11 1 0.000931985 0.001259678 -0.002533303 12 1 0.001750103 -0.000956253 -0.002125143 13 6 -0.002281087 0.002263147 -0.001184873 14 1 0.000147362 0.000047662 -0.000575502 15 1 0.000643137 0.000274840 -0.001046584 16 6 -0.000033593 -0.003475763 -0.000239156 17 1 0.000219107 -0.000066440 -0.000563196 18 1 0.000782847 -0.000083607 -0.000995450 19 6 0.003730188 -0.006969155 0.013952167 20 6 0.001098398 0.026626630 0.013559373 21 8 -0.007233548 0.004828864 -0.012159858 22 8 -0.000697033 -0.037774300 -0.013617341 23 8 -0.005325491 0.008357603 0.002615903 ------------------------------------------------------------------- Cartesian Forces: Max 0.037774300 RMS 0.007022094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039773598 RMS 0.003661694 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.06D-02 DEPred=-1.37D-02 R= 7.74D-01 SS= 1.41D+00 RLast= 6.11D-01 DXNew= 4.0363D+00 1.8342D+00 Trust test= 7.74D-01 RLast= 6.11D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00430 0.00461 0.00644 0.00682 Eigenvalues --- 0.00854 0.01183 0.02078 0.02139 0.02945 Eigenvalues --- 0.03128 0.03446 0.04252 0.04576 0.04589 Eigenvalues --- 0.04971 0.05104 0.05137 0.05146 0.05634 Eigenvalues --- 0.05665 0.06183 0.07510 0.07863 0.07961 Eigenvalues --- 0.07969 0.08364 0.08634 0.09485 0.10545 Eigenvalues --- 0.11661 0.15390 0.15467 0.16199 0.19185 Eigenvalues --- 0.19696 0.22015 0.23611 0.24859 0.25263 Eigenvalues --- 0.25911 0.26498 0.26855 0.26966 0.27497 Eigenvalues --- 0.27900 0.29397 0.29747 0.30025 0.31461 Eigenvalues --- 0.31464 0.31563 0.31577 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31591 0.31686 0.32812 Eigenvalues --- 0.36928 0.99630 1.11196 RFO step: Lambda=-9.18233681D-03 EMin= 2.67862474D-03 Quartic linear search produced a step of 0.11210. Iteration 1 RMS(Cart)= 0.04000267 RMS(Int)= 0.00243593 Iteration 2 RMS(Cart)= 0.00315648 RMS(Int)= 0.00070941 Iteration 3 RMS(Cart)= 0.00001469 RMS(Int)= 0.00070930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83079 0.00511 -0.00081 0.01666 0.01626 2.84705 R2 2.53823 0.00409 0.00162 0.02138 0.02387 2.56210 R3 2.06412 0.00114 -0.00011 0.00357 0.00345 2.06757 R4 2.90938 -0.00367 -0.00117 -0.01451 -0.01576 2.89362 R5 2.10954 0.00113 -0.00009 0.00308 0.00299 2.11253 R6 2.90443 -0.00251 0.00055 -0.00495 -0.00449 2.89994 R7 2.83254 0.00445 -0.00045 0.01467 0.01453 2.84707 R8 2.91196 -0.00442 -0.00076 -0.01708 -0.01816 2.89380 R9 2.10939 0.00109 -0.00009 0.00295 0.00286 2.11225 R10 2.90389 -0.00233 0.00065 -0.00440 -0.00384 2.90005 R11 2.06408 0.00113 -0.00014 0.00352 0.00338 2.06745 R12 2.11789 0.00075 -0.00061 0.00073 0.00012 2.11801 R13 2.93722 0.00110 -0.00166 -0.00190 -0.00413 2.93309 R14 2.85451 -0.00273 -0.00112 -0.00899 -0.00982 2.84469 R15 2.11906 0.00030 -0.00054 -0.00038 -0.00092 2.11814 R16 2.86152 -0.00616 0.00232 -0.01356 -0.01151 2.85001 R17 2.11788 -0.00005 0.00010 -0.00013 -0.00003 2.11785 R18 2.11932 -0.00106 -0.00010 -0.00331 -0.00340 2.11592 R19 2.87010 0.00282 0.00135 0.01517 0.01628 2.88638 R20 2.11779 -0.00003 0.00008 -0.00016 -0.00008 2.11771 R21 2.11932 -0.00104 -0.00012 -0.00330 -0.00342 2.11591 R22 2.31714 -0.01329 -0.00363 -0.01861 -0.02225 2.29489 R23 2.64221 0.00246 -0.00148 0.00891 0.00759 2.64981 R24 2.33843 -0.03977 0.01090 -0.05265 -0.04175 2.29668 R25 2.65672 -0.00664 -0.00308 -0.02679 -0.03011 2.62661 A1 1.99584 -0.00088 -0.00072 -0.00355 -0.00455 1.99129 A2 2.09646 -0.00037 -0.00048 -0.00637 -0.00923 2.08723 A3 2.18471 0.00139 0.00421 0.01781 0.01969 2.20440 A4 1.83963 0.00089 0.00152 0.01578 0.01731 1.85695 A5 1.96826 -0.00002 -0.00113 0.00358 0.00259 1.97085 A6 1.89284 -0.00017 -0.00081 -0.00828 -0.00913 1.88371 A7 1.94943 0.00001 -0.00153 -0.01483 -0.01650 1.93293 A8 1.89905 -0.00162 0.00085 -0.01063 -0.00948 1.88957 A9 1.91193 0.00082 0.00115 0.01366 0.01465 1.92657 A10 1.84023 0.00105 0.00173 0.01440 0.01610 1.85633 A11 1.96796 -0.00010 -0.00097 0.00286 0.00205 1.97001 A12 1.89299 -0.00020 -0.00100 -0.00835 -0.00935 1.88364 A13 1.95020 -0.00018 -0.00171 -0.01609 -0.01782 1.93238 A14 1.89730 -0.00153 0.00093 -0.00783 -0.00674 1.89056 A15 1.91238 0.00088 0.00107 0.01438 0.01530 1.92769 A16 1.99620 -0.00071 -0.00061 -0.00351 -0.00445 1.99175 A17 2.18414 0.00141 0.00409 0.01822 0.02005 2.20419 A18 2.09662 -0.00055 -0.00047 -0.00691 -0.00969 2.08693 A19 1.92564 -0.00040 -0.00040 -0.00535 -0.00617 1.91947 A20 1.91026 0.00096 0.00034 0.00524 0.00539 1.91564 A21 2.00708 -0.00117 -0.00013 -0.01962 -0.01876 1.98833 A22 1.90673 0.00029 0.00083 0.01718 0.01839 1.92512 A23 1.89752 0.00072 -0.00024 0.00236 0.00189 1.89942 A24 1.81190 -0.00031 -0.00032 0.00259 0.00133 1.81323 A25 1.90986 0.00105 -0.00035 0.00516 0.00511 1.91497 A26 1.92484 -0.00048 -0.00043 -0.00603 -0.00693 1.91792 A27 2.00689 -0.00073 0.00065 -0.01375 -0.01265 1.99424 A28 1.90335 0.00071 0.00053 0.02013 0.02077 1.92412 A29 1.81609 -0.00080 0.00036 0.00153 0.00079 1.81688 A30 1.89810 0.00032 -0.00070 -0.00456 -0.00495 1.89315 A31 1.90927 -0.00047 -0.00021 -0.00684 -0.00703 1.90224 A32 1.90382 -0.00057 0.00047 -0.00299 -0.00255 1.90127 A33 1.92273 0.00060 -0.00080 0.00104 0.00019 1.92291 A34 1.87358 0.00022 -0.00014 0.00167 0.00151 1.87509 A35 1.93245 -0.00055 -0.00055 -0.00152 -0.00227 1.93018 A36 1.92115 0.00074 0.00126 0.00853 0.01000 1.93115 A37 1.92354 0.00041 -0.00070 0.00048 -0.00027 1.92328 A38 1.90918 -0.00041 -0.00013 -0.00720 -0.00735 1.90183 A39 1.90350 -0.00054 0.00034 -0.00273 -0.00238 1.90112 A40 1.93262 -0.00050 -0.00064 -0.00191 -0.00271 1.92991 A41 1.92049 0.00083 0.00126 0.00945 0.01087 1.93136 A42 1.87363 0.00019 -0.00011 0.00183 0.00170 1.87533 A43 2.33835 -0.00093 -0.00177 -0.00903 -0.01059 2.32776 A44 1.93216 -0.00121 0.00276 0.00367 0.00340 1.93556 A45 2.00762 0.00234 -0.00102 0.01260 0.01184 2.01946 A46 2.33655 -0.00058 -0.00081 -0.00821 -0.00761 2.32895 A47 1.92237 0.00304 0.00129 0.01688 0.01508 1.93745 A48 2.02084 -0.00230 -0.00060 -0.00677 -0.00595 2.01489 A49 1.90225 -0.00048 0.00157 0.01213 0.00983 1.91208 D1 -1.04376 0.00156 0.00071 0.01513 0.01577 -1.02799 D2 3.10826 0.00097 0.00223 0.02079 0.02300 3.13126 D3 0.98760 0.00006 0.00209 0.00697 0.00919 0.99679 D4 1.98473 0.00296 0.01776 0.08839 0.10547 2.09021 D5 -0.14643 0.00237 0.01929 0.09404 0.11270 -0.03373 D6 -2.26709 0.00146 0.01914 0.08022 0.09889 -2.16820 D7 0.00022 0.00004 0.00008 0.00156 0.00161 0.00183 D8 3.02167 0.00140 0.01724 0.07593 0.09480 3.11648 D9 -3.02165 -0.00130 -0.01712 -0.07407 -0.09286 -3.11452 D10 -0.00020 0.00006 0.00004 0.00031 0.00033 0.00013 D11 -1.10898 -0.00110 -0.00090 -0.03384 -0.03479 -1.14377 D12 0.98966 -0.00039 0.00009 -0.01263 -0.01246 0.97720 D13 3.02057 -0.00085 -0.00016 -0.01797 -0.01875 3.00182 D14 1.03429 -0.00054 -0.00218 -0.02786 -0.03016 1.00413 D15 3.13293 0.00017 -0.00119 -0.00665 -0.00783 3.12511 D16 -1.11935 -0.00029 -0.00144 -0.01198 -0.01412 -1.13347 D17 -3.13609 -0.00059 -0.00114 -0.02734 -0.02851 3.11858 D18 -1.03745 0.00012 -0.00014 -0.00613 -0.00618 -1.04363 D19 0.99345 -0.00034 -0.00039 -0.01146 -0.01247 0.98098 D20 -0.94534 -0.00074 -0.00196 -0.01003 -0.01228 -0.95762 D21 -3.07408 -0.00011 -0.00063 -0.00325 -0.00399 -3.07807 D22 1.16470 0.00020 -0.00062 0.00020 -0.00054 1.16416 D23 1.04729 -0.00062 -0.00015 -0.00130 -0.00157 1.04572 D24 -1.08145 0.00001 0.00119 0.00547 0.00672 -1.07473 D25 -3.12585 0.00032 0.00119 0.00893 0.01017 -3.11569 D26 -3.10025 -0.00113 -0.00077 -0.01777 -0.01884 -3.11909 D27 1.05419 -0.00050 0.00056 -0.01100 -0.01055 1.04365 D28 -0.99021 -0.00019 0.00056 -0.00754 -0.00710 -0.99731 D29 1.04165 -0.00134 -0.00074 -0.01433 -0.01510 1.02656 D30 -1.98638 -0.00277 -0.01774 -0.08651 -0.10368 -2.09006 D31 -3.10920 -0.00092 -0.00226 -0.02286 -0.02511 -3.13430 D32 0.14596 -0.00235 -0.01925 -0.09504 -0.11369 0.03226 D33 -0.98805 -0.00001 -0.00223 -0.00865 -0.01098 -0.99903 D34 2.26710 -0.00144 -0.01923 -0.08084 -0.09956 2.16754 D35 -0.98446 0.00001 0.00045 0.00300 0.00336 -0.98110 D36 1.10926 0.00126 0.00063 0.02734 0.02795 1.13721 D37 -3.02029 0.00076 -0.00017 0.00610 0.00676 -3.01353 D38 -3.12820 -0.00045 0.00150 -0.00048 0.00096 -3.12724 D39 -1.03448 0.00080 0.00167 0.02385 0.02555 -1.00893 D40 1.11916 0.00030 0.00087 0.00262 0.00436 1.12352 D41 1.04230 -0.00041 0.00061 -0.00299 -0.00247 1.03983 D42 3.13602 0.00084 0.00078 0.02134 0.02211 -3.12505 D43 -0.99353 0.00034 -0.00002 0.00011 0.00093 -0.99260 D44 3.07190 0.00024 0.00071 0.00374 0.00453 3.07643 D45 -1.16670 -0.00009 0.00070 0.00014 0.00093 -1.16577 D46 0.94385 0.00084 0.00205 0.00941 0.01177 0.95562 D47 1.07940 -0.00010 -0.00129 -0.00479 -0.00606 1.07334 D48 3.12398 -0.00043 -0.00130 -0.00839 -0.00965 3.11433 D49 -1.04865 0.00050 0.00005 0.00088 0.00118 -1.04747 D50 -1.05636 0.00054 -0.00045 0.01101 0.01068 -1.04567 D51 0.98822 0.00021 -0.00046 0.00741 0.00709 0.99531 D52 3.09877 0.00114 0.00090 0.01668 0.01793 3.11670 D53 -0.00285 0.00012 -0.00028 0.00616 0.00590 0.00305 D54 -2.10970 -0.00037 0.00013 -0.00199 -0.00183 -2.11153 D55 2.15033 -0.00066 0.00052 -0.00651 -0.00594 2.14439 D56 2.10731 0.00040 -0.00005 0.01349 0.01332 2.12063 D57 0.00046 -0.00010 0.00036 0.00533 0.00560 0.00606 D58 -2.02269 -0.00038 0.00075 0.00082 0.00148 -2.02121 D59 -2.15401 0.00119 -0.00012 0.02511 0.02450 -2.12951 D60 2.02233 0.00069 0.00029 0.01696 0.01677 2.03910 D61 -0.00083 0.00041 0.00068 0.01245 0.01266 0.01184 D62 0.77975 0.00260 0.00784 0.15025 0.15798 0.93773 D63 -2.24519 0.00013 0.00815 0.06599 0.07401 -2.17118 D64 -1.38877 0.00341 0.00866 0.16972 0.17794 -1.21083 D65 1.86947 0.00094 0.00897 0.08545 0.09397 1.96344 D66 2.86606 0.00292 0.00797 0.14773 0.15532 3.02138 D67 -0.15888 0.00046 0.00828 0.06346 0.07135 -0.08753 D68 -0.79877 -0.00210 -0.00744 -0.10804 -0.11562 -0.91440 D69 2.24741 -0.00001 -0.00918 -0.08170 -0.09131 2.15610 D70 -2.88733 -0.00245 -0.00762 -0.10784 -0.11548 -3.00281 D71 0.15886 -0.00036 -0.00936 -0.08150 -0.09117 0.06769 D72 1.36902 -0.00301 -0.00810 -0.12964 -0.13748 1.23154 D73 -1.86798 -0.00092 -0.00984 -0.10330 -0.11317 -1.98115 D74 0.00066 0.00000 -0.00015 0.00102 0.00090 0.00156 D75 2.11548 -0.00057 -0.00121 -0.00896 -0.01026 2.10522 D76 -2.09917 -0.00012 -0.00094 -0.00194 -0.00297 -2.10215 D77 -2.11360 0.00055 0.00101 0.00991 0.01106 -2.10254 D78 0.00121 -0.00002 -0.00004 -0.00007 -0.00010 0.00112 D79 2.06975 0.00043 0.00023 0.00695 0.00719 2.07694 D80 2.10080 0.00015 0.00073 0.00342 0.00428 2.10508 D81 -2.06757 -0.00043 -0.00033 -0.00656 -0.00688 -2.07445 D82 0.00097 0.00002 -0.00006 0.00046 0.00041 0.00137 D83 0.26798 -0.00089 -0.01443 -0.11852 -0.13292 0.13505 D84 -2.78105 -0.00266 -0.01407 -0.18392 -0.19912 -2.98018 D85 -0.26715 0.00062 0.01526 0.12514 0.14054 -0.12662 D86 2.79810 0.00233 0.01384 0.14585 0.15972 2.95783 Item Value Threshold Converged? Maximum Force 0.039774 0.000450 NO RMS Force 0.003662 0.000300 NO Maximum Displacement 0.300399 0.001800 NO RMS Displacement 0.039475 0.001200 NO Predicted change in Energy=-6.034071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499379 0.064724 0.035609 2 6 0 0.867880 0.030415 0.667470 3 6 0 -0.068852 2.414003 0.305766 4 6 0 -0.990843 1.314200 -0.152737 5 1 0 -0.988624 -0.872876 -0.244797 6 1 0 -1.949746 1.570304 -0.613020 7 6 0 1.794938 0.814611 -0.265419 8 1 0 1.892579 0.280476 -1.245910 9 6 0 1.231642 2.244188 -0.484713 10 1 0 1.041450 2.423130 -1.574738 11 1 0 -0.497292 3.434218 0.147732 12 1 0 1.249544 -1.008699 0.823313 13 6 0 0.236717 2.185172 1.792166 14 1 0 0.975943 2.954527 2.135167 15 1 0 -0.702263 2.335088 2.383402 16 6 0 0.788650 0.777089 2.005804 17 1 0 1.812178 0.819991 2.460106 18 1 0 0.134370 0.198415 2.706345 19 6 0 3.170630 1.050791 0.298269 20 6 0 2.350501 3.152234 -0.039560 21 8 0 4.022312 0.315361 0.754952 22 8 0 2.435616 4.352897 0.128490 23 8 0 3.478118 2.418825 0.310478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506592 0.000000 3 C 2.403633 2.586463 0.000000 4 C 1.355803 2.403267 1.506605 0.000000 5 H 1.094113 2.257160 3.457264 2.189014 0.000000 6 H 2.188848 3.456866 2.256935 1.094049 2.651127 7 C 2.432455 1.531235 2.521511 2.832465 3.255189 8 H 2.722187 2.184848 3.287377 3.252343 3.260948 9 C 2.831472 2.522031 1.531332 2.431979 3.834479 10 H 3.244912 3.283704 2.183838 2.716989 4.093117 11 H 3.371360 3.704011 1.117755 2.197351 4.352763 12 H 2.198054 1.117905 3.704174 3.371626 2.483687 13 C 2.850198 2.511232 1.534640 2.459297 3.873285 14 H 3.864670 3.273568 2.174965 3.434155 4.916581 15 H 3.272285 3.274339 2.173479 2.749090 4.156979 16 C 2.459298 1.534581 2.510961 2.848575 3.308518 17 H 3.433935 2.174552 3.274191 3.863692 4.245797 18 H 2.748152 2.173309 3.273058 3.268857 3.334369 19 C 3.809237 2.545612 3.514634 4.194121 4.614631 20 C 4.202402 3.527579 2.552940 3.815201 5.233869 21 O 4.585407 3.168484 4.619923 5.191657 5.246036 22 O 5.197234 4.629486 3.172238 4.588397 6.258871 23 O 4.630100 3.556021 3.546976 4.626703 5.576326 6 7 8 9 10 6 H 0.000000 7 C 3.835955 0.000000 8 H 4.102154 1.120802 0.000000 9 C 3.254506 1.552122 2.207357 0.000000 10 H 3.255682 2.206670 2.328844 1.120869 0.000000 11 H 2.482447 3.505332 4.195213 2.192115 2.521295 12 H 4.353132 2.192544 2.521339 3.506070 4.191826 13 C 3.308111 2.922352 3.949639 2.485465 3.469908 14 H 4.245970 3.318554 4.407091 2.726487 3.748342 15 H 3.334615 3.945138 4.911878 3.460395 4.326103 16 C 3.871206 2.484447 3.469716 2.924260 3.948879 17 H 4.915195 2.725585 3.745944 3.322246 4.409540 18 H 4.152565 3.459561 4.326471 3.946143 4.909157 19 C 5.226719 1.505343 2.147392 2.407683 3.150378 20 C 4.617735 2.413326 3.148328 1.508162 2.145222 21 O 6.253935 2.500321 2.922402 3.611785 4.330784 22 O 5.246337 3.617333 4.332260 2.504441 2.927232 23 O 5.570865 2.395465 3.083637 2.389453 3.080814 11 12 13 14 15 11 H 0.000000 12 H 4.821551 0.000000 13 C 2.191586 3.487880 0.000000 14 H 2.520005 4.183655 1.120719 0.000000 15 H 2.499665 4.174247 1.119696 1.806018 0.000000 16 C 3.488039 2.190832 1.527406 2.189303 2.189238 17 H 4.185082 2.517887 2.189050 2.315408 2.936633 18 H 4.173239 2.499309 2.189384 2.937796 2.317244 19 C 4.376876 2.864916 3.482297 3.437303 4.582194 20 C 2.867842 4.389763 2.959478 2.580297 3.982191 21 O 5.524746 3.073443 4.347728 4.260347 5.390061 22 O 3.073481 5.535002 3.507421 2.848303 4.359181 23 O 4.106263 4.120371 3.571648 3.142824 4.666863 16 17 18 19 20 16 C 0.000000 17 H 1.120643 0.000000 18 H 1.119689 1.806109 0.000000 19 C 2.943539 2.563630 3.967903 0.000000 20 C 3.502029 3.460849 4.601769 2.280965 0.000000 21 O 3.497770 2.836705 4.351747 1.214405 3.387337 22 O 4.361560 4.278613 5.403775 3.387177 1.215350 23 O 3.578081 3.154762 4.674511 1.402217 1.389941 21 22 23 21 O 0.000000 22 O 4.383122 0.000000 23 O 2.217716 2.204669 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.347474 -0.663528 -0.661592 2 6 0 -1.129655 -1.288819 -0.032508 3 6 0 -1.113438 1.297573 -0.022307 4 6 0 -2.339455 0.692235 -0.655005 5 1 0 -3.123914 -1.304645 -1.089603 6 1 0 -3.108358 1.346404 -1.076662 7 6 0 0.076990 -0.775855 -0.823430 8 1 0 0.037846 -1.161958 -1.874900 9 6 0 0.085490 0.776239 -0.819653 10 1 0 0.044219 1.166871 -1.869439 11 1 0 -1.131860 2.415175 -0.021331 12 1 0 -1.161430 -2.406253 -0.038976 13 6 0 -1.008686 0.761830 1.411962 14 1 0 -0.064845 1.147406 1.877265 15 1 0 -1.865769 1.160392 2.012193 16 6 0 -1.019597 -0.765524 1.405890 17 1 0 -0.081872 -1.167925 1.869126 18 1 0 -1.883071 -1.156764 2.001749 19 6 0 1.405088 -1.145980 -0.219095 20 6 0 1.425934 1.134869 -0.228763 21 8 0 1.900847 -2.200528 0.122858 22 8 0 1.929233 2.182500 0.126533 23 8 0 2.185904 -0.004090 0.010308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3010534 0.9061339 0.6783241 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.8070133184 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.158292716047 A.U. after 13 cycles Convg = 0.5106D-08 -V/T = 0.9967 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 -0.003297512 0.014049322 -0.002387550 2 6 -0.003484909 0.000887798 0.001176813 3 6 -0.001536334 -0.002385901 0.001866954 4 6 0.007251787 -0.012703370 0.001430805 5 1 -0.000444318 0.001452971 0.001327725 6 1 0.000456553 -0.000962608 0.001655930 7 6 -0.001347875 0.002003727 -0.004857516 8 1 0.000245537 -0.001409582 -0.000156062 9 6 0.000641612 -0.001939549 -0.006259547 10 1 -0.001053897 0.000864346 -0.000686727 11 1 -0.000299433 0.000024039 -0.000807214 12 1 -0.000197855 -0.000367583 -0.000887852 13 6 -0.000696905 -0.001605137 0.000774004 14 1 0.000304429 -0.000376238 0.000373710 15 1 0.000420436 -0.000807375 0.000069550 16 6 -0.001728123 0.000946780 0.000517971 17 1 -0.000042872 0.000557734 0.000377380 18 1 -0.000234685 0.000878437 -0.000164479 19 6 -0.004790554 0.006498198 -0.000120874 20 6 -0.007378694 -0.005444089 0.004582310 21 8 0.009549560 -0.006975108 0.002017156 22 8 0.000797202 0.013133235 -0.002788521 23 8 0.006866849 -0.006320047 0.002946034 ------------------------------------------------------------------- Cartesian Forces: Max 0.014049322 RMS 0.004071544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014794711 RMS 0.002207479 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.72D-03 DEPred=-6.03D-03 R= 7.82D-01 SS= 1.41D+00 RLast= 6.20D-01 DXNew= 4.0363D+00 1.8602D+00 Trust test= 7.82D-01 RLast= 6.20D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00415 0.00467 0.00640 0.00688 Eigenvalues --- 0.00921 0.01174 0.01681 0.02090 0.02932 Eigenvalues --- 0.03157 0.03483 0.04270 0.04546 0.04672 Eigenvalues --- 0.04974 0.05087 0.05114 0.05133 0.05609 Eigenvalues --- 0.05624 0.06196 0.07582 0.07888 0.07955 Eigenvalues --- 0.08012 0.08345 0.08673 0.09400 0.10567 Eigenvalues --- 0.11688 0.15665 0.15755 0.16018 0.19153 Eigenvalues --- 0.20206 0.22123 0.24041 0.25012 0.25282 Eigenvalues --- 0.26451 0.26870 0.26952 0.27485 0.27518 Eigenvalues --- 0.28140 0.29358 0.29662 0.30031 0.31432 Eigenvalues --- 0.31461 0.31551 0.31574 0.31580 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.31668 0.35949 Eigenvalues --- 0.40775 1.06657 1.15127 RFO step: Lambda=-4.05708800D-03 EMin= 2.47814877D-03 Quartic linear search produced a step of 0.04126. Iteration 1 RMS(Cart)= 0.03154823 RMS(Int)= 0.00522942 Iteration 2 RMS(Cart)= 0.00443421 RMS(Int)= 0.00070656 Iteration 3 RMS(Cart)= 0.00006096 RMS(Int)= 0.00070347 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00070347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84705 -0.00176 0.00067 -0.00456 -0.00399 2.84306 R2 2.56210 -0.01479 0.00098 -0.03852 -0.03754 2.52456 R3 2.06757 -0.00139 0.00014 -0.00319 -0.00305 2.06453 R4 2.89362 0.00264 -0.00065 0.00840 0.00755 2.90116 R5 2.11253 0.00015 0.00012 0.00162 0.00174 2.11427 R6 2.89994 0.00053 -0.00019 0.00393 0.00374 2.90368 R7 2.84707 -0.00181 0.00060 -0.00519 -0.00449 2.84258 R8 2.89380 0.00189 -0.00075 0.00542 0.00490 2.89869 R9 2.11225 0.00025 0.00012 0.00178 0.00189 2.11414 R10 2.90005 0.00030 -0.00016 0.00318 0.00300 2.90305 R11 2.06745 -0.00132 0.00014 -0.00306 -0.00292 2.06453 R12 2.11801 0.00083 0.00000 0.00209 0.00209 2.12010 R13 2.93309 -0.00111 -0.00017 -0.00321 -0.00336 2.92973 R14 2.84469 0.00490 -0.00041 0.01656 0.01526 2.85995 R15 2.11814 0.00098 -0.00004 0.00216 0.00212 2.12026 R16 2.85001 0.00245 -0.00047 0.00915 0.00956 2.85958 R17 2.11785 0.00006 0.00000 -0.00012 -0.00012 2.11773 R18 2.11592 -0.00042 -0.00014 -0.00245 -0.00259 2.11333 R19 2.88638 -0.00386 0.00067 -0.00730 -0.00666 2.87971 R20 2.11771 0.00014 0.00000 -0.00003 -0.00003 2.11768 R21 2.11591 -0.00042 -0.00014 -0.00242 -0.00256 2.11334 R22 2.29489 0.01168 -0.00092 0.00447 0.00355 2.29844 R23 2.64981 0.00003 0.00031 -0.00717 -0.00740 2.64241 R24 2.29668 0.01264 -0.00172 0.00835 0.00663 2.30331 R25 2.62661 0.00987 -0.00124 0.04094 0.04026 2.66687 A1 1.99129 0.00183 -0.00019 0.00297 0.00265 1.99395 A2 2.08723 -0.00025 -0.00038 -0.00390 -0.00429 2.08293 A3 2.20440 -0.00157 0.00081 0.00090 0.00170 2.20609 A4 1.85695 -0.00012 0.00071 0.00857 0.00928 1.86623 A5 1.97085 0.00072 0.00011 -0.00566 -0.00549 1.96536 A6 1.88371 -0.00161 -0.00038 -0.01293 -0.01332 1.87039 A7 1.93293 -0.00100 -0.00068 -0.01097 -0.01164 1.92129 A8 1.88957 0.00218 -0.00039 0.01293 0.01252 1.90209 A9 1.92657 -0.00010 0.00060 0.00872 0.00930 1.93587 A10 1.85633 -0.00032 0.00066 0.00872 0.00954 1.86587 A11 1.97001 0.00080 0.00008 -0.00376 -0.00366 1.96634 A12 1.88364 -0.00149 -0.00039 -0.01185 -0.01238 1.87126 A13 1.93238 -0.00086 -0.00074 -0.01075 -0.01165 1.92073 A14 1.89056 0.00215 -0.00028 0.01128 0.01115 1.90172 A15 1.92769 -0.00021 0.00063 0.00697 0.00763 1.93531 A16 1.99175 0.00167 -0.00018 0.00231 0.00217 1.99392 A17 2.20419 -0.00149 0.00083 0.00124 0.00195 2.20615 A18 2.08693 -0.00016 -0.00040 -0.00345 -0.00397 2.08297 A19 1.91947 0.00056 -0.00025 -0.00425 -0.00456 1.91491 A20 1.91564 -0.00182 0.00022 -0.00698 -0.00640 1.90925 A21 1.98833 0.00020 -0.00077 -0.00131 -0.00226 1.98607 A22 1.92512 -0.00002 0.00076 0.01149 0.01217 1.93729 A23 1.89942 -0.00066 0.00008 -0.00649 -0.00625 1.89317 A24 1.81323 0.00177 0.00005 0.00882 0.00855 1.82177 A25 1.91497 -0.00096 0.00021 -0.00411 -0.00434 1.91063 A26 1.91792 0.00031 -0.00029 -0.00122 -0.00144 1.91648 A27 1.99424 -0.00030 -0.00052 -0.00885 -0.00948 1.98476 A28 1.92412 -0.00004 0.00086 0.01233 0.01331 1.93744 A29 1.81688 0.00081 0.00003 -0.00233 -0.00178 1.81511 A30 1.89315 0.00021 -0.00020 0.00506 0.00455 1.89770 A31 1.90224 0.00060 -0.00029 0.00582 0.00549 1.90773 A32 1.90127 0.00047 -0.00011 0.00279 0.00273 1.90400 A33 1.92291 -0.00060 0.00001 -0.00386 -0.00390 1.91902 A34 1.87509 0.00005 0.00006 0.00217 0.00220 1.87730 A35 1.93018 0.00026 -0.00009 -0.00403 -0.00401 1.92617 A36 1.93115 -0.00075 0.00041 -0.00251 -0.00217 1.92898 A37 1.92328 -0.00072 -0.00001 -0.00493 -0.00496 1.91832 A38 1.90183 0.00060 -0.00030 0.00746 0.00718 1.90902 A39 1.90112 0.00061 -0.00010 0.00258 0.00243 1.90355 A40 1.92991 0.00035 -0.00011 -0.00355 -0.00364 1.92627 A41 1.93136 -0.00080 0.00045 -0.00293 -0.00248 1.92887 A42 1.87533 0.00000 0.00007 0.00180 0.00184 1.87717 A43 2.32776 0.00096 -0.00044 -0.00198 -0.00252 2.32524 A44 1.93556 -0.00077 0.00014 0.00563 0.00421 1.93977 A45 2.01946 -0.00018 0.00049 -0.00211 -0.00170 2.01776 A46 2.32895 -0.00078 -0.00031 -0.00926 -0.01478 2.31417 A47 1.93745 -0.00165 0.00062 0.00258 0.00035 1.93780 A48 2.01489 0.00254 -0.00025 0.01674 0.01098 2.02587 A49 1.91208 -0.00020 0.00041 -0.00458 -0.00361 1.90848 D1 -1.02799 -0.00085 0.00065 0.00283 0.00359 -1.02440 D2 3.13126 0.00005 0.00095 0.01409 0.01513 -3.13680 D3 0.99679 0.00084 0.00038 0.01584 0.01621 1.01299 D4 2.09021 -0.00030 0.00435 0.00179 0.00621 2.09641 D5 -0.03373 0.00060 0.00465 0.01304 0.01774 -0.01599 D6 -2.16820 0.00139 0.00408 0.01479 0.01882 -2.14938 D7 0.00183 -0.00004 0.00007 -0.00405 -0.00394 -0.00210 D8 3.11648 0.00061 0.00391 0.00008 0.00407 3.12055 D9 -3.11452 -0.00066 -0.00383 -0.00286 -0.00668 -3.12119 D10 0.00013 0.00000 0.00001 0.00128 0.00134 0.00146 D11 -1.14377 -0.00052 -0.00144 -0.01023 -0.01164 -1.15541 D12 0.97720 -0.00136 -0.00051 -0.00319 -0.00358 0.97362 D13 3.00182 -0.00023 -0.00077 0.00240 0.00148 3.00330 D14 1.00413 -0.00032 -0.00124 -0.01820 -0.01940 0.98473 D15 3.12511 -0.00115 -0.00032 -0.01116 -0.01133 3.11377 D16 -1.13347 -0.00002 -0.00058 -0.00557 -0.00627 -1.13974 D17 3.11858 0.00035 -0.00118 -0.00588 -0.00711 3.11147 D18 -1.04363 -0.00049 -0.00026 0.00116 0.00095 -1.04268 D19 0.98098 0.00064 -0.00051 0.00675 0.00601 0.98699 D20 -0.95762 0.00069 -0.00051 -0.00721 -0.00765 -0.96527 D21 -3.07807 0.00033 -0.00016 -0.00451 -0.00462 -3.08269 D22 1.16416 -0.00035 -0.00002 -0.01228 -0.01227 1.15188 D23 1.04572 0.00083 -0.00006 0.00276 0.00264 1.04836 D24 -1.07473 0.00047 0.00028 0.00546 0.00567 -1.06906 D25 -3.11569 -0.00021 0.00042 -0.00231 -0.00199 -3.11767 D26 -3.11909 0.00093 -0.00078 0.00284 0.00213 -3.11696 D27 1.04365 0.00056 -0.00044 0.00554 0.00516 1.04881 D28 -0.99731 -0.00012 -0.00029 -0.00223 -0.00249 -0.99980 D29 1.02656 0.00081 -0.00062 0.00142 0.00085 1.02740 D30 -2.09006 0.00023 -0.00428 -0.00248 -0.00664 -2.09670 D31 -3.13430 0.00000 -0.00104 -0.00831 -0.00941 3.13947 D32 0.03226 -0.00058 -0.00469 -0.01221 -0.01690 0.01536 D33 -0.99903 -0.00080 -0.00045 -0.01028 -0.01078 -1.00981 D34 2.16754 -0.00138 -0.00411 -0.01418 -0.01827 2.14927 D35 -0.98110 0.00097 0.00014 0.00751 0.00773 -0.97337 D36 1.13721 0.00050 0.00115 0.01940 0.02055 1.15775 D37 -3.01353 0.00079 0.00028 0.01879 0.01870 -2.99483 D38 -3.12724 0.00071 0.00004 0.01292 0.01308 -3.11416 D39 -1.00893 0.00024 0.00105 0.02481 0.02589 -0.98304 D40 1.12352 0.00053 0.00018 0.02420 0.02405 1.14757 D41 1.03983 0.00012 -0.00010 0.00369 0.00375 1.04358 D42 -3.12505 -0.00035 0.00091 0.01558 0.01657 -3.10848 D43 -0.99260 -0.00005 0.00004 0.01497 0.01472 -0.97788 D44 3.07643 -0.00038 0.00019 0.00507 0.00526 3.08169 D45 -1.16577 0.00028 0.00004 0.01248 0.01255 -1.15322 D46 0.95562 -0.00072 0.00049 0.00874 0.00917 0.96479 D47 1.07334 -0.00034 -0.00025 -0.00479 -0.00512 1.06822 D48 3.11433 0.00033 -0.00040 0.00263 0.00217 3.11650 D49 -1.04747 -0.00067 0.00005 -0.00111 -0.00122 -1.04869 D50 -1.04567 -0.00052 0.00044 -0.00305 -0.00269 -1.04836 D51 0.99531 0.00015 0.00029 0.00437 0.00461 0.99992 D52 3.11670 -0.00085 0.00074 0.00063 0.00122 3.11792 D53 0.00305 0.00022 0.00024 -0.00391 -0.00372 -0.00067 D54 -2.11153 0.00049 -0.00008 -0.00764 -0.00766 -2.11919 D55 2.14439 -0.00017 -0.00025 -0.01796 -0.01822 2.12618 D56 2.12063 -0.00028 0.00055 -0.00634 -0.00576 2.11487 D57 0.00606 -0.00001 0.00023 -0.01008 -0.00971 -0.00365 D58 -2.02121 -0.00066 0.00006 -0.02039 -0.02026 -2.04147 D59 -2.12951 -0.00010 0.00101 -0.00386 -0.00266 -2.13217 D60 2.03910 0.00017 0.00069 -0.00759 -0.00661 2.03250 D61 0.01184 -0.00049 0.00052 -0.01790 -0.01716 -0.00532 D62 0.93773 0.00179 0.00652 0.12027 0.12691 1.06464 D63 -2.17118 0.00106 0.00305 0.05804 0.06123 -2.10995 D64 -1.21083 0.00142 0.00734 0.13158 0.13899 -1.07184 D65 1.96344 0.00068 0.00388 0.06935 0.07331 2.03675 D66 3.02138 0.00083 0.00641 0.11679 0.12345 -3.13836 D67 -0.08753 0.00010 0.00294 0.05456 0.05777 -0.02976 D68 -0.91440 -0.00246 -0.00477 -0.22574 -0.22977 -1.14417 D69 2.15610 -0.00035 -0.00377 -0.03675 -0.04054 2.11556 D70 -3.00281 -0.00165 -0.00477 -0.21432 -0.21823 3.06214 D71 0.06769 0.00046 -0.00376 -0.02534 -0.02901 0.03868 D72 1.23154 -0.00211 -0.00567 -0.22962 -0.23475 0.99679 D73 -1.98115 0.00000 -0.00467 -0.04063 -0.04552 -2.02667 D74 0.00156 0.00007 0.00004 -0.00150 -0.00152 0.00004 D75 2.10522 0.00058 -0.00042 0.00230 0.00187 2.10709 D76 -2.10215 0.00029 -0.00012 0.00041 0.00028 -2.10187 D77 -2.10254 -0.00046 0.00046 -0.00363 -0.00324 -2.10578 D78 0.00112 0.00005 0.00000 0.00017 0.00015 0.00126 D79 2.07694 -0.00024 0.00030 -0.00173 -0.00145 2.07549 D80 2.10508 -0.00021 0.00018 -0.00216 -0.00205 2.10303 D81 -2.07445 0.00029 -0.00028 0.00164 0.00134 -2.07311 D82 0.00137 0.00001 0.00002 -0.00026 -0.00026 0.00112 D83 0.13505 0.00005 -0.00549 -0.07469 -0.07952 0.05554 D84 -2.98018 -0.00057 -0.00822 -0.12486 -0.13254 -3.11272 D85 -0.12662 -0.00043 0.00580 0.06174 0.06731 -0.05930 D86 2.95783 0.00115 0.00659 0.21261 0.22121 -3.10415 Item Value Threshold Converged? Maximum Force 0.014795 0.000450 NO RMS Force 0.002207 0.000300 NO Maximum Displacement 0.256698 0.001800 NO RMS Displacement 0.033659 0.001200 NO Predicted change in Energy=-2.668664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502283 0.074919 0.044306 2 6 0 0.866969 0.039479 0.666690 3 6 0 -0.069351 2.407400 0.308540 4 6 0 -0.988023 1.305233 -0.143087 5 1 0 -0.991913 -0.863541 -0.226086 6 1 0 -1.949642 1.560888 -0.594189 7 6 0 1.802042 0.822971 -0.265354 8 1 0 1.904927 0.280202 -1.241827 9 6 0 1.236912 2.250582 -0.480131 10 1 0 1.050193 2.449737 -1.568404 11 1 0 -0.500766 3.425372 0.137570 12 1 0 1.248967 -1.002769 0.806572 13 6 0 0.217510 2.177610 1.800152 14 1 0 0.950758 2.945375 2.158978 15 1 0 -0.728323 2.317272 2.380281 16 6 0 0.772394 0.774367 2.012801 17 1 0 1.789027 0.823870 2.481643 18 1 0 0.111383 0.191700 2.701446 19 6 0 3.185223 1.048301 0.306024 20 6 0 2.348613 3.159859 -0.003500 21 8 0 4.073480 0.296055 0.658831 22 8 0 2.482178 4.371371 -0.007348 23 8 0 3.475791 2.412829 0.400270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504483 0.000000 3 C 2.386989 2.571384 0.000000 4 C 1.335938 2.387230 1.504227 0.000000 5 H 1.092500 2.251208 3.440349 2.170364 0.000000 6 H 2.170397 3.440610 2.250999 1.092503 2.632602 7 C 2.442413 1.535228 2.518309 2.834076 3.263747 8 H 2.736958 2.185804 3.290347 3.259920 3.275906 9 C 2.834315 2.518141 1.533923 2.440824 3.837963 10 H 3.263552 3.292197 2.185885 2.737835 4.117016 11 H 3.351751 3.689842 1.118756 2.193439 4.332233 12 H 2.193020 1.118825 3.689885 3.351544 2.471297 13 C 2.832385 2.505621 1.536228 2.447556 3.849278 14 H 3.850024 3.267747 2.180403 3.427600 4.895951 15 H 3.245924 3.266449 2.175885 2.731128 4.120704 16 C 2.447244 1.536561 2.505960 2.833503 3.287573 17 H 3.428067 2.181631 3.268564 3.851354 4.232349 18 H 2.729582 2.175848 3.266188 3.246539 3.301702 19 C 3.822783 2.553841 3.526954 4.205199 4.624580 20 C 4.200803 3.518692 2.551493 3.819982 5.234158 21 O 4.622136 3.216769 4.662995 5.223056 5.271237 22 O 5.231555 4.672099 3.235316 4.632701 6.286609 23 O 4.627916 3.536908 3.546332 4.631160 5.575599 6 7 8 9 10 6 H 0.000000 7 C 3.837679 0.000000 8 H 4.113063 1.121910 0.000000 9 C 3.262332 1.550346 2.215587 0.000000 10 H 3.276913 2.215757 2.354592 1.121991 0.000000 11 H 2.472046 3.498251 4.193112 2.186598 2.503535 12 H 4.331923 2.188206 2.504443 3.498577 4.195213 13 C 3.287820 2.934638 3.962470 2.498839 3.480601 14 H 4.231909 3.332666 4.424823 2.743997 3.761505 15 H 3.303213 3.954120 4.919688 3.471103 4.332757 16 C 3.850259 2.500506 3.481298 2.934229 3.963467 17 H 4.897099 2.747028 3.764736 3.333533 4.426308 18 H 4.121129 3.472569 4.332901 3.953258 4.920540 19 C 5.238317 1.513419 2.150575 2.420627 3.167942 20 C 4.623918 2.414198 3.165870 1.513222 2.153856 21 O 6.280752 2.508224 2.883638 3.628157 4.328877 22 O 5.280551 3.622194 4.312171 2.504387 2.860097 23 O 5.581225 2.402528 3.116440 2.411226 3.124191 11 12 13 14 15 11 H 0.000000 12 H 4.808072 0.000000 13 C 2.199320 3.487967 0.000000 14 H 2.534444 4.183989 1.120657 0.000000 15 H 2.511856 4.172398 1.118327 1.806323 0.000000 16 C 3.487872 2.200073 1.523879 2.183222 2.183517 17 H 4.183974 2.536560 2.183279 2.303820 2.928749 18 H 4.171908 2.512250 2.183445 2.929428 2.307879 19 C 4.389232 2.864703 3.509285 3.467731 4.607458 20 C 2.865198 4.380971 2.959658 2.583856 3.982450 21 O 5.566692 3.112338 4.439748 4.361275 5.486895 22 O 3.132710 5.573567 3.634332 3.011923 4.497490 23 O 4.111844 4.097577 3.554067 3.122890 4.648026 16 17 18 19 20 16 C 0.000000 17 H 1.120628 0.000000 18 H 1.118332 1.806223 0.000000 19 C 2.968143 2.594812 3.990026 0.000000 20 C 3.498644 3.456287 4.596945 2.292247 0.000000 21 O 3.599887 2.969841 4.458854 1.216284 3.408110 22 O 4.465737 4.388655 5.516147 3.411051 1.218858 23 O 3.548686 3.114815 4.641989 1.398302 1.411245 21 22 23 21 O 0.000000 22 O 4.425408 0.000000 23 O 2.214682 2.233675 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.341182 -0.660261 -0.681965 2 6 0 -1.127651 -1.283402 -0.047531 3 6 0 -1.128189 1.287887 -0.025396 4 6 0 -2.340662 0.675638 -0.671739 5 1 0 -3.110075 -1.304980 -1.114051 6 1 0 -3.109644 1.327537 -1.092757 7 6 0 0.095161 -0.765668 -0.817991 8 1 0 0.074286 -1.157921 -1.868888 9 6 0 0.094164 0.784611 -0.803524 10 1 0 0.076594 1.196569 -1.847002 11 1 0 -1.153988 2.406318 -0.033205 12 1 0 -1.154073 -2.401568 -0.075370 13 6 0 -1.059924 0.751684 1.412597 14 1 0 -0.131908 1.137664 1.908258 15 1 0 -1.936412 1.138766 1.989305 16 6 0 -1.059622 -0.772142 1.399882 17 1 0 -0.132138 -1.166085 1.890175 18 1 0 -1.936633 -1.169025 1.969095 19 6 0 1.418524 -1.146551 -0.190237 20 6 0 1.415726 1.145506 -0.160819 21 8 0 1.950071 -2.213851 0.049917 22 8 0 1.971817 2.211490 0.039323 23 8 0 2.167602 -0.011525 0.135108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954941 0.8953525 0.6696543 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7662877330 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.159143392084 A.U. after 13 cycles Convg = 0.7147D-08 -V/T = 0.9966 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 0.005192166 -0.010031990 -0.001221361 2 6 0.001497689 -0.001530018 0.002669318 3 6 -0.000752791 0.002649763 0.001899635 4 6 -0.003242355 0.010022311 -0.003882698 5 1 -0.001060818 -0.000634045 0.000835410 6 1 -0.001270355 -0.000062215 0.000696944 7 6 0.000191578 0.000904800 -0.000051427 8 1 -0.000122445 -0.000129025 0.000434946 9 6 0.002852719 -0.001766006 0.003503833 10 1 0.000183221 0.000557659 0.000647889 11 1 -0.000260404 -0.000275191 0.000286964 12 1 -0.000289057 0.000255291 0.000258461 13 6 0.000887942 0.001348983 -0.001037047 14 1 -0.000010327 0.000098677 -0.000033217 15 1 -0.000436838 -0.000096576 0.000166097 16 6 0.001626833 -0.000693342 -0.001021011 17 1 0.000099134 -0.000136934 -0.000151021 18 1 -0.000399573 -0.000186104 0.000186881 19 6 -0.007388755 0.006351255 -0.002977921 20 6 0.007966208 -0.006750935 -0.006878787 21 8 0.005605766 -0.005609442 0.002406555 22 8 0.000718242 -0.000494793 0.004114566 23 8 -0.011587779 0.006207878 -0.000853011 ------------------------------------------------------------------- Cartesian Forces: Max 0.011587779 RMS 0.003482085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011596370 RMS 0.001629838 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.51D-04 DEPred=-2.67D-03 R= 3.19D-01 Trust test= 3.19D-01 RLast= 5.61D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00325 0.00449 0.00570 0.00640 0.00696 Eigenvalues --- 0.00782 0.01165 0.01997 0.02101 0.02962 Eigenvalues --- 0.03171 0.03524 0.04282 0.04545 0.04644 Eigenvalues --- 0.05029 0.05100 0.05154 0.05164 0.05569 Eigenvalues --- 0.05591 0.06209 0.07539 0.07852 0.07908 Eigenvalues --- 0.07933 0.08289 0.08802 0.09364 0.10517 Eigenvalues --- 0.11738 0.15658 0.15780 0.16013 0.19108 Eigenvalues --- 0.20452 0.22324 0.24010 0.25013 0.25272 Eigenvalues --- 0.26444 0.26848 0.26970 0.27473 0.27758 Eigenvalues --- 0.28609 0.29424 0.29725 0.30025 0.31444 Eigenvalues --- 0.31461 0.31564 0.31575 0.31577 0.31582 Eigenvalues --- 0.31582 0.31582 0.31584 0.31661 0.36998 Eigenvalues --- 0.46748 1.00643 1.12302 RFO step: Lambda=-1.09029410D-03 EMin= 3.25111983D-03 Quartic linear search produced a step of -0.36691. Iteration 1 RMS(Cart)= 0.02186846 RMS(Int)= 0.00101517 Iteration 2 RMS(Cart)= 0.00085128 RMS(Int)= 0.00038635 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00038635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84306 0.00046 0.00146 -0.00205 -0.00053 2.84254 R2 2.52456 0.01058 0.01377 -0.01617 -0.00226 2.52230 R3 2.06453 0.00081 0.00112 -0.00215 -0.00103 2.06349 R4 2.90116 -0.00067 -0.00277 0.00447 0.00170 2.90286 R5 2.11427 -0.00030 -0.00064 -0.00011 -0.00074 2.11353 R6 2.90368 -0.00071 -0.00137 -0.00191 -0.00332 2.90036 R7 2.84258 0.00079 0.00165 -0.00220 -0.00050 2.84208 R8 2.89869 0.00060 -0.00180 0.00497 0.00319 2.90189 R9 2.11414 -0.00019 -0.00069 0.00030 -0.00039 2.11375 R10 2.90305 -0.00041 -0.00110 -0.00153 -0.00271 2.90034 R11 2.06453 0.00082 0.00107 -0.00196 -0.00089 2.06364 R12 2.12010 -0.00033 -0.00077 0.00199 0.00122 2.12132 R13 2.92973 -0.00025 0.00123 0.00282 0.00406 2.93379 R14 2.85995 -0.00339 -0.00560 0.00152 -0.00446 2.85548 R15 2.12026 -0.00056 -0.00078 0.00180 0.00102 2.12128 R16 2.85958 -0.00238 -0.00351 -0.00591 -0.00905 2.85053 R17 2.11773 0.00005 0.00004 0.00024 0.00029 2.11802 R18 2.11333 0.00044 0.00095 -0.00021 0.00074 2.11407 R19 2.87971 0.00193 0.00245 -0.00573 -0.00344 2.87627 R20 2.11768 0.00002 0.00001 0.00048 0.00049 2.11817 R21 2.11334 0.00045 0.00094 -0.00015 0.00079 2.11413 R22 2.29844 0.00826 -0.00130 0.01621 0.01491 2.31335 R23 2.64241 -0.00074 0.00271 -0.00195 0.00055 2.64296 R24 2.30331 -0.00043 -0.00243 0.00651 0.00408 2.30739 R25 2.66687 -0.01160 -0.01477 -0.00350 -0.01803 2.64884 A1 1.99395 -0.00113 -0.00097 0.00412 0.00296 1.99691 A2 2.08293 0.00080 0.00157 0.00235 0.00288 2.08581 A3 2.20609 0.00034 -0.00062 -0.00506 -0.00671 2.19938 A4 1.86623 -0.00049 -0.00341 -0.00212 -0.00548 1.86075 A5 1.96536 -0.00049 0.00202 -0.00100 0.00095 1.96631 A6 1.87039 0.00138 0.00489 0.00071 0.00566 1.87604 A7 1.92129 0.00112 0.00427 0.00429 0.00855 1.92984 A8 1.90209 -0.00166 -0.00459 -0.00316 -0.00773 1.89436 A9 1.93587 0.00007 -0.00341 0.00096 -0.00249 1.93338 A10 1.86587 -0.00029 -0.00350 -0.00311 -0.00659 1.85928 A11 1.96634 -0.00059 0.00134 -0.00163 -0.00033 1.96601 A12 1.87126 0.00123 0.00454 0.00014 0.00473 1.87599 A13 1.92073 0.00104 0.00427 0.00525 0.00950 1.93023 A14 1.90172 -0.00163 -0.00409 -0.00204 -0.00609 1.89562 A15 1.93531 0.00016 -0.00280 0.00106 -0.00177 1.93355 A16 1.99392 -0.00108 -0.00080 0.00335 0.00256 1.99648 A17 2.20615 0.00030 -0.00072 -0.00488 -0.00641 2.19973 A18 2.08297 0.00079 0.00146 0.00257 0.00320 2.08616 A19 1.91491 -0.00043 0.00167 0.00132 0.00294 1.91785 A20 1.90925 0.00164 0.00235 -0.00129 0.00103 1.91027 A21 1.98607 -0.00086 0.00083 -0.01134 -0.01042 1.97565 A22 1.93729 0.00025 -0.00446 0.00604 0.00174 1.93903 A23 1.89317 0.00103 0.00229 0.00462 0.00696 1.90013 A24 1.82177 -0.00165 -0.00314 0.00095 -0.00242 1.81935 A25 1.91063 0.00043 0.00159 -0.00037 0.00113 1.91176 A26 1.91648 -0.00010 0.00053 0.00047 0.00099 1.91746 A27 1.98476 -0.00034 0.00348 -0.01090 -0.00765 1.97712 A28 1.93744 0.00042 -0.00489 0.00772 0.00286 1.94030 A29 1.81511 -0.00025 0.00065 0.00142 0.00236 1.81746 A30 1.89770 -0.00015 -0.00167 0.00208 0.00046 1.89816 A31 1.90773 -0.00028 -0.00201 0.00345 0.00142 1.90915 A32 1.90400 -0.00014 -0.00100 0.00011 -0.00087 1.90313 A33 1.91902 0.00060 0.00143 0.00156 0.00295 1.92196 A34 1.87730 0.00014 -0.00081 0.00263 0.00183 1.87912 A35 1.92617 -0.00029 0.00147 0.00091 0.00238 1.92855 A36 1.92898 -0.00005 0.00080 -0.00854 -0.00773 1.92125 A37 1.91832 0.00080 0.00182 0.00150 0.00334 1.92166 A38 1.90902 -0.00032 -0.00264 0.00236 -0.00027 1.90875 A39 1.90355 -0.00030 -0.00089 0.00094 0.00004 1.90360 A40 1.92627 -0.00039 0.00133 0.00100 0.00230 1.92857 A41 1.92887 0.00000 0.00091 -0.00818 -0.00725 1.92163 A42 1.87717 0.00019 -0.00068 0.00246 0.00180 1.87897 A43 2.32524 -0.00031 0.00092 0.00406 0.00537 2.33061 A44 1.93977 -0.00079 -0.00154 -0.00409 -0.00593 1.93384 A45 2.01776 0.00112 0.00062 -0.00011 0.00089 2.01865 A46 2.31417 0.00254 0.00542 0.00901 0.01171 2.32589 A47 1.93780 0.00072 -0.00013 -0.00028 -0.00207 1.93573 A48 2.02587 -0.00298 -0.00403 0.00106 -0.00563 2.02024 A49 1.90848 0.00206 0.00132 0.00828 0.00978 1.91825 D1 -1.02440 0.00031 -0.00132 -0.00364 -0.00508 -1.02948 D2 -3.13680 -0.00046 -0.00555 -0.00694 -0.01259 3.13380 D3 1.01299 -0.00118 -0.00595 -0.00801 -0.01397 0.99902 D4 2.09641 0.00117 -0.00228 0.06507 0.06285 2.15927 D5 -0.01599 0.00040 -0.00651 0.06177 0.05534 0.03935 D6 -2.14938 -0.00032 -0.00691 0.06071 0.05396 -2.09542 D7 -0.00210 0.00009 0.00145 0.00530 0.00675 0.00464 D8 3.12055 0.00090 -0.00149 0.07098 0.06922 -3.09341 D9 -3.12119 -0.00085 0.00245 -0.06923 -0.06649 3.09550 D10 0.00146 -0.00003 -0.00049 -0.00355 -0.00402 -0.00255 D11 -1.15541 0.00011 0.00427 -0.01401 -0.00973 -1.16514 D12 0.97362 0.00120 0.00131 -0.00651 -0.00502 0.96861 D13 3.00330 -0.00030 -0.00054 -0.01310 -0.01366 2.98964 D14 0.98473 -0.00013 0.00712 -0.01401 -0.00695 0.97779 D15 3.11377 0.00096 0.00416 -0.00651 -0.00223 3.11154 D16 -1.13974 -0.00054 0.00230 -0.01310 -0.01088 -1.15062 D17 3.11147 -0.00041 0.00261 -0.01214 -0.00964 3.10183 D18 -1.04268 0.00068 -0.00035 -0.00464 -0.00493 -1.04761 D19 0.98699 -0.00082 -0.00221 -0.01123 -0.01357 0.97342 D20 -0.96527 -0.00007 0.00281 0.00438 0.00711 -0.95816 D21 -3.08269 0.00011 0.00170 0.00069 0.00232 -3.08038 D22 1.15188 0.00024 0.00450 -0.00416 0.00028 1.15216 D23 1.04836 -0.00076 -0.00097 0.00068 -0.00025 1.04810 D24 -1.06906 -0.00058 -0.00208 -0.00301 -0.00505 -1.07411 D25 -3.11767 -0.00045 0.00073 -0.00787 -0.00709 -3.12476 D26 -3.11696 -0.00041 -0.00078 0.00456 0.00374 -3.11322 D27 1.04881 -0.00023 -0.00189 0.00086 -0.00105 1.04776 D28 -0.99980 -0.00011 0.00091 -0.00399 -0.00309 -1.00289 D29 1.02740 -0.00036 -0.00031 -0.00252 -0.00271 1.02469 D30 -2.09670 -0.00111 0.00244 -0.06308 -0.06066 -2.15736 D31 3.13947 0.00038 0.00345 0.00093 0.00445 -3.13926 D32 0.01536 -0.00037 0.00620 -0.05963 -0.05349 -0.03814 D33 -1.00981 0.00106 0.00396 0.00133 0.00530 -1.00451 D34 2.14927 0.00031 0.00670 -0.05922 -0.05265 2.09662 D35 -0.97337 -0.00073 -0.00284 -0.00171 -0.00458 -0.97795 D36 1.15775 0.00000 -0.00754 0.00794 0.00035 1.15811 D37 -2.99483 -0.00051 -0.00686 0.00336 -0.00365 -2.99848 D38 -3.11416 -0.00045 -0.00480 -0.00089 -0.00566 -3.11981 D39 -0.98304 0.00028 -0.00950 0.00875 -0.00072 -0.98375 D40 1.14757 -0.00023 -0.00882 0.00417 -0.00472 1.14284 D41 1.04358 -0.00027 -0.00138 -0.00421 -0.00551 1.03807 D42 -3.10848 0.00047 -0.00608 0.00544 -0.00057 -3.10906 D43 -0.97788 -0.00004 -0.00540 0.00086 -0.00458 -0.98246 D44 3.08169 -0.00009 -0.00193 -0.00301 -0.00489 3.07680 D45 -1.15322 -0.00016 -0.00461 0.00219 -0.00238 -1.15560 D46 0.96479 0.00007 -0.00336 -0.00731 -0.01063 0.95416 D47 1.06822 0.00043 0.00188 0.00159 0.00342 1.07164 D48 3.11650 0.00035 -0.00080 0.00679 0.00594 3.12243 D49 -1.04869 0.00058 0.00045 -0.00271 -0.00231 -1.05100 D50 -1.04836 0.00010 0.00099 -0.00427 -0.00328 -1.05164 D51 0.99992 0.00002 -0.00169 0.00092 -0.00076 0.99915 D52 3.11792 0.00025 -0.00045 -0.00857 -0.00901 3.10891 D53 -0.00067 -0.00025 0.00136 0.00628 0.00760 0.00693 D54 -2.11919 -0.00068 0.00281 0.00094 0.00374 -2.11545 D55 2.12618 -0.00056 0.00668 -0.00594 0.00052 2.12670 D56 2.11487 0.00047 0.00212 0.01097 0.01309 2.12796 D57 -0.00365 0.00004 0.00356 0.00563 0.00923 0.00558 D58 -2.04147 0.00015 0.00743 -0.00125 0.00601 -2.03546 D59 -2.13217 0.00087 0.00098 0.01982 0.02075 -2.11143 D60 2.03250 0.00044 0.00242 0.01448 0.01688 2.04938 D61 -0.00532 0.00055 0.00630 0.00760 0.01366 0.00834 D62 1.06464 -0.00055 -0.04657 0.06464 0.01798 1.08262 D63 -2.10995 -0.00007 -0.02247 0.05899 0.03616 -2.07379 D64 -1.07184 -0.00017 -0.05100 0.06721 0.01617 -1.05567 D65 2.03675 0.00031 -0.02690 0.06156 0.03436 2.07111 D66 -3.13836 -0.00009 -0.04530 0.05756 0.01213 -3.12623 D67 -0.02976 0.00039 -0.02120 0.05191 0.03031 0.00055 D68 -1.14417 0.00187 0.08431 0.03813 0.12261 -1.02155 D69 2.11556 -0.00099 0.01488 -0.06981 -0.05483 2.06073 D70 3.06214 0.00168 0.08007 0.04342 0.12377 -3.09727 D71 0.03868 -0.00118 0.01064 -0.06451 -0.05368 -0.01500 D72 0.99679 0.00140 0.08613 0.03281 0.11901 1.11581 D73 -2.02667 -0.00146 0.01670 -0.07513 -0.05843 -2.08510 D74 0.00004 -0.00007 0.00056 0.00313 0.00366 0.00371 D75 2.10709 -0.00021 -0.00069 0.00768 0.00699 2.11407 D76 -2.10187 -0.00022 -0.00010 0.00622 0.00610 -2.09577 D77 -2.10578 0.00007 0.00119 -0.00275 -0.00157 -2.10735 D78 0.00126 -0.00006 -0.00005 0.00181 0.00175 0.00302 D79 2.07549 -0.00007 0.00053 0.00034 0.00087 2.07636 D80 2.10303 0.00011 0.00075 -0.00121 -0.00046 2.10256 D81 -2.07311 -0.00002 -0.00049 0.00335 0.00286 -2.07025 D82 0.00112 -0.00003 0.00009 0.00188 0.00197 0.00309 D83 0.05554 -0.00104 0.02918 -0.09479 -0.06572 -0.01019 D84 -3.11272 -0.00067 0.04863 -0.09925 -0.05097 3.11949 D85 -0.05930 0.00141 -0.02470 0.10005 0.07537 0.01607 D86 -3.10415 -0.00130 -0.08116 0.01104 -0.06932 3.10971 Item Value Threshold Converged? Maximum Force 0.011596 0.000450 NO RMS Force 0.001630 0.000300 NO Maximum Displacement 0.149189 0.001800 NO RMS Displacement 0.021970 0.001200 NO Predicted change in Energy=-1.011165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497248 0.077350 0.029482 2 6 0 0.868756 0.035062 0.657873 3 6 0 -0.063981 2.410383 0.295141 4 6 0 -0.981643 1.307279 -0.155371 5 1 0 -1.017388 -0.857298 -0.190173 6 1 0 -1.966953 1.556344 -0.554951 7 6 0 1.805891 0.816385 -0.275402 8 1 0 1.917657 0.269586 -1.249387 9 6 0 1.240373 2.244944 -0.498204 10 1 0 1.051856 2.441040 -1.587281 11 1 0 -0.499161 3.427345 0.129139 12 1 0 1.242607 -1.008512 0.806455 13 6 0 0.235437 2.182373 1.783077 14 1 0 0.972342 2.949546 2.136104 15 1 0 -0.706588 2.321000 2.370363 16 6 0 0.783300 0.778663 1.997793 17 1 0 1.801505 0.821828 2.464465 18 1 0 0.116283 0.207442 2.690899 19 6 0 3.177299 1.047455 0.315478 20 6 0 2.345414 3.156401 -0.025440 21 8 0 4.077019 0.299699 0.675984 22 8 0 2.445693 4.369418 0.071599 23 8 0 3.437596 2.415349 0.446531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504205 0.000000 3 C 2.387747 2.577541 0.000000 4 C 1.334741 2.388280 1.503963 0.000000 5 H 1.091952 2.252339 3.438350 2.165151 0.000000 6 H 2.165413 3.438966 2.252408 1.092031 2.619237 7 C 2.437946 1.536127 2.522453 2.832972 3.283197 8 H 2.739384 2.189254 3.300828 3.267968 3.317573 9 C 2.827763 2.521545 1.535612 2.436002 3.849191 10 H 3.255868 3.295901 2.188502 2.733294 4.136751 11 H 3.351478 3.695719 1.118549 2.192810 4.327665 12 H 2.193144 1.118431 3.695599 3.351908 2.474613 13 C 2.836027 2.505618 1.534794 2.450440 3.834434 14 H 3.853189 3.269574 2.180323 3.430155 4.884942 15 H 3.249233 3.261877 2.174277 2.735438 4.093228 16 C 2.450692 1.534807 2.505877 2.833827 3.272009 17 H 3.430402 2.180090 3.272539 3.852937 4.220512 18 H 2.734316 2.174655 3.259616 3.242890 3.274058 19 C 3.811194 2.543923 3.516231 4.193567 4.634562 20 C 4.190979 3.519970 2.542538 3.808602 5.238832 21 O 4.625076 3.219210 4.663465 5.224599 5.295456 22 O 5.204279 4.649417 3.191591 4.601613 6.275350 23 O 4.595995 3.508471 3.504852 4.595627 5.564395 6 7 8 9 10 6 H 0.000000 7 C 3.854872 0.000000 8 H 4.150684 1.122554 0.000000 9 C 3.280904 1.552492 2.219241 0.000000 10 H 3.310831 2.220157 2.361990 1.122533 0.000000 11 H 2.474477 3.506285 4.208656 2.194906 2.514866 12 H 4.328185 2.194983 2.513108 3.505298 4.203066 13 C 3.272431 2.927386 3.960361 2.493603 3.477465 14 H 4.221640 3.325739 4.420108 2.740052 3.758789 15 H 3.275772 3.946706 4.919100 3.467725 4.332376 16 C 3.832125 2.492896 3.477083 2.930683 3.960855 17 H 4.884431 2.739875 3.756482 3.334297 4.427241 18 H 4.085945 3.467640 4.332973 3.947831 4.916002 19 C 5.242131 1.511056 2.154201 2.418210 3.174913 20 C 4.630019 2.414382 3.164605 1.508435 2.150437 21 O 6.294756 2.515973 2.893235 3.634454 4.342732 22 O 5.270426 3.626816 4.339637 2.508159 2.900570 23 O 5.563273 2.395899 3.129002 2.397781 3.135092 11 12 13 14 15 11 H 0.000000 12 H 4.813454 0.000000 13 C 2.196612 3.485675 0.000000 14 H 2.534073 4.184165 1.120809 0.000000 15 H 2.508009 4.163030 1.118719 1.807970 0.000000 16 C 3.485986 2.196416 1.522058 2.183484 2.176552 17 H 4.187546 2.532095 2.183562 2.307059 2.923509 18 H 4.160428 2.509637 2.176853 2.925708 2.290630 19 C 4.383487 2.865501 3.477994 3.434307 4.574828 20 C 2.861628 4.388022 2.944737 2.569123 3.968940 21 O 5.569797 3.124473 4.419035 4.335050 5.462552 22 O 3.092407 5.559637 3.549304 2.906713 4.406496 23 O 4.077123 4.082934 3.477709 3.036034 4.569934 16 17 18 19 20 16 C 0.000000 17 H 1.120887 0.000000 18 H 1.118749 1.807959 0.000000 19 C 2.938311 2.561613 3.964602 0.000000 20 C 3.491034 3.456255 4.587361 2.292577 0.000000 21 O 3.581225 2.940960 4.444753 1.224173 3.413385 22 O 4.400830 4.327376 5.441408 3.410302 1.221017 23 O 3.482879 3.047649 4.576370 1.398593 1.401705 21 22 23 21 O 0.000000 22 O 4.425959 0.000000 23 O 2.222045 2.223248 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.338248 -0.678605 -0.656412 2 6 0 -1.116660 -1.294615 -0.031201 3 6 0 -1.126485 1.282904 -0.035562 4 6 0 -2.344852 0.656120 -0.655748 5 1 0 -3.140261 -1.324467 -1.019725 6 1 0 -3.152141 1.294743 -1.020409 7 6 0 0.091612 -0.779112 -0.827456 8 1 0 0.062971 -1.188271 -1.872394 9 6 0 0.081739 0.773332 -0.834709 10 1 0 0.042131 1.173604 -1.882703 11 1 0 -1.163493 2.400768 -0.048285 12 1 0 -1.145231 -2.412645 -0.040219 13 6 0 -1.019207 0.757876 1.402642 14 1 0 -0.082177 1.152888 1.873973 15 1 0 -1.885929 1.141575 1.996863 16 6 0 -1.016544 -0.764177 1.405546 17 1 0 -0.079512 -1.154158 1.881229 18 1 0 -1.883658 -1.149053 1.998492 19 6 0 1.417063 -1.139482 -0.197690 20 6 0 1.406005 1.152958 -0.220235 21 8 0 1.970799 -2.202365 0.051823 22 8 0 1.921884 2.223315 0.060990 23 8 0 2.134912 0.011778 0.141953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2944402 0.9060484 0.6755550 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5135151108 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.159392175279 A.U. after 13 cycles Convg = 0.4481D-08 -V/T = 0.9966 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 0.003427311 -0.011615475 0.003968540 2 6 0.001783934 -0.000426697 -0.000808340 3 6 0.000825785 0.001514617 -0.000583569 4 6 -0.005448021 0.011206963 -0.000240534 5 1 0.000077386 -0.001358553 -0.001325650 6 1 -0.000691694 0.000632915 -0.001510674 7 6 0.000121691 -0.000192173 -0.001220275 8 1 -0.000260377 0.000313172 0.001037656 9 6 0.001497493 -0.001503541 -0.003835931 10 1 -0.000406330 -0.000534379 0.000878945 11 1 0.000358677 -0.000206972 -0.000244724 12 1 0.000083149 0.000242905 -0.000357773 13 6 -0.000708405 0.001704838 0.000148157 14 1 -0.000065020 0.000073061 -0.000144696 15 1 -0.000441541 0.000587369 0.000195935 16 6 0.000699770 -0.001622857 0.000591572 17 1 -0.000050462 -0.000102151 -0.000075157 18 1 0.000042343 -0.000629178 0.000341721 19 6 0.004704177 -0.002589229 0.002496805 20 6 -0.000341489 0.000328295 0.008986127 21 8 -0.007267029 0.005756329 -0.002826828 22 8 0.001438229 -0.003038387 -0.002610630 23 8 0.000620423 0.001459129 -0.002860677 ------------------------------------------------------------------- Cartesian Forces: Max 0.011615475 RMS 0.002954586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012031110 RMS 0.001467213 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -2.49D-04 DEPred=-1.01D-03 R= 2.46D-01 Trust test= 2.46D-01 RLast= 3.30D-01 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.00440 0.00521 0.00640 0.00687 Eigenvalues --- 0.01159 0.01210 0.02089 0.02402 0.03044 Eigenvalues --- 0.03356 0.03630 0.04301 0.04547 0.04649 Eigenvalues --- 0.05042 0.05111 0.05146 0.05186 0.05560 Eigenvalues --- 0.05575 0.06241 0.07595 0.07870 0.07937 Eigenvalues --- 0.07942 0.08314 0.08918 0.09344 0.10587 Eigenvalues --- 0.11898 0.15602 0.15674 0.16036 0.19104 Eigenvalues --- 0.21109 0.22510 0.24232 0.25142 0.25273 Eigenvalues --- 0.26460 0.26843 0.27279 0.27485 0.27968 Eigenvalues --- 0.28653 0.29162 0.29750 0.30066 0.31459 Eigenvalues --- 0.31461 0.31562 0.31576 0.31582 0.31582 Eigenvalues --- 0.31582 0.31583 0.31651 0.31661 0.36565 Eigenvalues --- 0.52858 1.07531 1.11984 RFO step: Lambda=-4.99309750D-04 EMin= 3.22163557D-03 Quartic linear search produced a step of -0.42712. Iteration 1 RMS(Cart)= 0.01153078 RMS(Int)= 0.00036786 Iteration 2 RMS(Cart)= 0.00031253 RMS(Int)= 0.00010382 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84254 0.00029 0.00022 0.00041 0.00062 2.84315 R2 2.52230 0.01203 0.00097 0.02033 0.02123 2.54353 R3 2.06349 0.00139 0.00044 0.00159 0.00204 2.06553 R4 2.90286 0.00038 -0.00073 0.00054 -0.00019 2.90267 R5 2.11353 -0.00025 0.00032 -0.00081 -0.00049 2.11304 R6 2.90036 0.00082 0.00142 -0.00007 0.00137 2.90173 R7 2.84208 0.00058 0.00021 0.00148 0.00166 2.84374 R8 2.90189 0.00061 -0.00136 0.00212 0.00074 2.90263 R9 2.11375 -0.00029 0.00017 -0.00066 -0.00049 2.11326 R10 2.90034 0.00070 0.00116 0.00023 0.00141 2.90175 R11 2.06364 0.00132 0.00038 0.00155 0.00193 2.06557 R12 2.12132 -0.00108 -0.00052 -0.00130 -0.00182 2.11950 R13 2.93379 -0.00069 -0.00173 -0.00249 -0.00425 2.92953 R14 2.85548 -0.00085 0.00191 -0.00386 -0.00191 2.85357 R15 2.12128 -0.00088 -0.00044 -0.00123 -0.00167 2.11961 R16 2.85053 0.00146 0.00386 -0.00107 0.00275 2.85328 R17 2.11802 -0.00004 -0.00012 0.00011 -0.00001 2.11801 R18 2.11407 0.00055 -0.00032 0.00116 0.00084 2.11491 R19 2.87627 0.00341 0.00147 0.00377 0.00532 2.88159 R20 2.11817 -0.00008 -0.00021 0.00009 -0.00012 2.11805 R21 2.11413 0.00051 -0.00034 0.00112 0.00079 2.11492 R22 2.31335 -0.00969 -0.00637 0.00407 -0.00230 2.31106 R23 2.64296 -0.00128 -0.00023 -0.00197 -0.00217 2.64079 R24 2.30739 -0.00311 -0.00174 0.00187 0.00013 2.30752 R25 2.64884 -0.00327 0.00770 -0.02200 -0.01431 2.63453 A1 1.99691 -0.00136 -0.00126 -0.00198 -0.00322 1.99369 A2 2.08581 0.00039 -0.00123 0.00154 0.00051 2.08632 A3 2.19938 0.00102 0.00287 0.00064 0.00371 2.20308 A4 1.86075 0.00043 0.00234 -0.00204 0.00032 1.86107 A5 1.96631 -0.00064 -0.00041 -0.00102 -0.00143 1.96488 A6 1.87604 0.00037 -0.00242 0.00098 -0.00144 1.87460 A7 1.92984 0.00026 -0.00365 0.00189 -0.00175 1.92809 A8 1.89436 -0.00079 0.00330 -0.00101 0.00224 1.89660 A9 1.93338 0.00035 0.00106 0.00103 0.00213 1.93551 A10 1.85928 0.00032 0.00281 -0.00076 0.00204 1.86132 A11 1.96601 -0.00058 0.00014 -0.00106 -0.00093 1.96508 A12 1.87599 0.00041 -0.00202 0.00139 -0.00062 1.87537 A13 1.93023 0.00027 -0.00406 0.00224 -0.00179 1.92844 A14 1.89562 -0.00078 0.00260 -0.00273 -0.00017 1.89545 A15 1.93355 0.00033 0.00075 0.00075 0.00153 1.93507 A16 1.99648 -0.00132 -0.00110 -0.00174 -0.00281 1.99368 A17 2.19973 0.00099 0.00274 0.00027 0.00322 2.20295 A18 2.08616 0.00036 -0.00137 0.00140 0.00024 2.08641 A19 1.91785 -0.00050 -0.00126 -0.00035 -0.00156 1.91629 A20 1.91027 0.00109 -0.00044 0.00325 0.00281 1.91308 A21 1.97565 0.00016 0.00445 -0.00329 0.00109 1.97674 A22 1.93903 0.00025 -0.00074 0.00317 0.00234 1.94137 A23 1.90013 0.00024 -0.00297 0.00234 -0.00066 1.89946 A24 1.81935 -0.00126 0.00103 -0.00517 -0.00400 1.81535 A25 1.91176 0.00103 -0.00048 0.00155 0.00108 1.91285 A26 1.91746 -0.00047 -0.00042 -0.00080 -0.00117 1.91629 A27 1.97712 -0.00055 0.00327 -0.00548 -0.00219 1.97493 A28 1.94030 -0.00008 -0.00122 0.00205 0.00075 1.94105 A29 1.81746 -0.00069 -0.00101 0.00038 -0.00057 1.81689 A30 1.89816 0.00075 -0.00019 0.00244 0.00219 1.90035 A31 1.90915 -0.00018 -0.00061 -0.00065 -0.00126 1.90790 A32 1.90313 -0.00023 0.00037 0.00038 0.00075 1.90388 A33 1.92196 0.00021 -0.00126 0.00117 -0.00010 1.92186 A34 1.87912 -0.00006 -0.00078 0.00007 -0.00071 1.87841 A35 1.92855 -0.00063 -0.00102 -0.00054 -0.00155 1.92700 A36 1.92125 0.00088 0.00330 -0.00044 0.00286 1.92411 A37 1.92166 0.00034 -0.00142 0.00164 0.00020 1.92186 A38 1.90875 -0.00015 0.00011 -0.00038 -0.00025 1.90850 A39 1.90360 -0.00030 -0.00002 -0.00023 -0.00025 1.90335 A40 1.92857 -0.00070 -0.00098 -0.00011 -0.00109 1.92748 A41 1.92163 0.00084 0.00310 -0.00101 0.00209 1.92371 A42 1.87897 -0.00004 -0.00077 0.00005 -0.00072 1.87825 A43 2.33061 -0.00132 -0.00229 -0.00091 -0.00344 2.32717 A44 1.93384 0.00215 0.00253 0.00129 0.00398 1.93782 A45 2.01865 -0.00084 -0.00038 0.00006 -0.00056 2.01809 A46 2.32589 0.00023 -0.00500 0.00572 0.00087 2.32675 A47 1.93573 0.00127 0.00088 0.00156 0.00285 1.93858 A48 2.02024 -0.00138 0.00241 -0.00586 -0.00325 2.01698 A49 1.91825 -0.00146 -0.00418 0.00168 -0.00215 1.91610 D1 -1.02948 0.00081 0.00217 0.00322 0.00544 -1.02403 D2 3.13380 0.00059 0.00538 0.00286 0.00826 -3.14113 D3 0.99902 0.00030 0.00597 0.00152 0.00749 1.00651 D4 2.15927 -0.00016 -0.02685 -0.00118 -0.02802 2.13124 D5 0.03935 -0.00039 -0.02364 -0.00154 -0.02521 0.01415 D6 -2.09542 -0.00068 -0.02305 -0.00288 -0.02597 -2.12139 D7 0.00464 -0.00013 -0.00288 -0.00468 -0.00756 -0.00292 D8 -3.09341 -0.00099 -0.02957 -0.00277 -0.03228 -3.12569 D9 3.09550 0.00089 0.02840 0.00008 0.02842 3.12392 D10 -0.00255 0.00003 0.00172 0.00198 0.00370 0.00114 D11 -1.16514 0.00017 0.00416 0.00055 0.00472 -1.16043 D12 0.96861 0.00087 0.00214 0.00638 0.00846 0.97706 D13 2.98964 0.00011 0.00583 0.00008 0.00596 2.99560 D14 0.97779 -0.00019 0.00297 -0.00086 0.00213 0.97992 D15 3.11154 0.00051 0.00095 0.00496 0.00587 3.11741 D16 -1.15062 -0.00025 0.00465 -0.00134 0.00337 -1.14725 D17 3.10183 -0.00010 0.00412 0.00095 0.00512 3.10695 D18 -1.04761 0.00060 0.00210 0.00678 0.00886 -1.03875 D19 0.97342 -0.00016 0.00580 0.00048 0.00636 0.97979 D20 -0.95816 -0.00126 -0.00304 0.00061 -0.00242 -0.96059 D21 -3.08038 -0.00051 -0.00099 -0.00005 -0.00104 -3.08141 D22 1.15216 -0.00019 -0.00012 0.00024 0.00012 1.15228 D23 1.04810 -0.00096 0.00011 -0.00177 -0.00166 1.04644 D24 -1.07411 -0.00021 0.00216 -0.00243 -0.00028 -1.07439 D25 -3.12476 0.00010 0.00303 -0.00214 0.00088 -3.12388 D26 -3.11322 -0.00093 -0.00160 0.00057 -0.00103 -3.11424 D27 1.04776 -0.00018 0.00045 -0.00009 0.00036 1.04811 D28 -1.00289 0.00013 0.00132 0.00020 0.00152 -1.00138 D29 1.02469 -0.00073 0.00116 0.00153 0.00263 1.02732 D30 -2.15736 0.00009 0.02591 -0.00027 0.02564 -2.13172 D31 -3.13926 -0.00052 -0.00190 0.00316 0.00122 -3.13805 D32 -0.03814 0.00030 0.02285 0.00137 0.02423 -0.01391 D33 -1.00451 -0.00019 -0.00226 0.00439 0.00212 -1.00240 D34 2.09662 0.00063 0.02249 0.00259 0.02513 2.12174 D35 -0.97795 -0.00066 0.00196 0.00292 0.00493 -0.97302 D36 1.15811 -0.00038 -0.00015 0.00597 0.00580 1.16391 D37 -2.99848 -0.00014 0.00156 0.00474 0.00625 -2.99223 D38 -3.11981 -0.00032 0.00242 0.00338 0.00583 -3.11399 D39 -0.98375 -0.00005 0.00031 0.00642 0.00670 -0.97705 D40 1.14284 0.00020 0.00202 0.00519 0.00715 1.15000 D41 1.03807 -0.00040 0.00235 0.00281 0.00517 1.04324 D42 -3.10906 -0.00012 0.00025 0.00586 0.00605 -3.10301 D43 -0.98246 0.00012 0.00196 0.00463 0.00650 -0.97596 D44 3.07680 0.00044 0.00209 0.00152 0.00359 3.08039 D45 -1.15560 0.00013 0.00102 0.00145 0.00245 -1.15315 D46 0.95416 0.00120 0.00454 0.00187 0.00639 0.96055 D47 1.07164 0.00024 -0.00146 0.00306 0.00161 1.07325 D48 3.12243 -0.00007 -0.00254 0.00299 0.00047 3.12290 D49 -1.05100 0.00100 0.00099 0.00341 0.00441 -1.04659 D50 -1.05164 0.00020 0.00140 0.00159 0.00299 -1.04865 D51 0.99915 -0.00011 0.00033 0.00152 0.00185 1.00100 D52 3.10891 0.00096 0.00385 0.00194 0.00579 3.11469 D53 0.00693 -0.00007 -0.00325 -0.00679 -0.01005 -0.00312 D54 -2.11545 -0.00012 -0.00160 -0.00817 -0.00979 -2.12524 D55 2.12670 -0.00058 -0.00022 -0.01223 -0.01240 2.11429 D56 2.12796 0.00020 -0.00559 -0.00299 -0.00858 2.11937 D57 0.00558 0.00014 -0.00394 -0.00438 -0.00832 -0.00275 D58 -2.03546 -0.00032 -0.00257 -0.00843 -0.01094 -2.04640 D59 -2.11143 -0.00010 -0.00886 -0.00163 -0.01049 -2.12192 D60 2.04938 -0.00016 -0.00721 -0.00302 -0.01023 2.03914 D61 0.00834 -0.00062 -0.00584 -0.00707 -0.01285 -0.00450 D62 1.08262 -0.00027 -0.00768 -0.01850 -0.02613 1.05648 D63 -2.07379 -0.00062 -0.01545 0.02103 0.00576 -2.06803 D64 -1.05567 0.00009 -0.00691 -0.01751 -0.02440 -1.08007 D65 2.07111 -0.00026 -0.01468 0.02202 0.00750 2.07861 D66 -3.12623 0.00034 -0.00518 -0.01956 -0.02469 3.13227 D67 0.00055 -0.00001 -0.01295 0.01997 0.00721 0.00776 D68 -1.02155 -0.00101 -0.05237 -0.03983 -0.09240 -1.11395 D69 2.06073 0.00157 0.02342 -0.00855 0.01486 2.07559 D70 -3.09727 -0.00153 -0.05286 -0.03906 -0.09220 3.09372 D71 -0.01500 0.00104 0.02293 -0.00779 0.01506 0.00007 D72 1.11581 -0.00144 -0.05083 -0.04278 -0.09380 1.02201 D73 -2.08510 0.00114 0.02496 -0.01151 0.01346 -2.07164 D74 0.00371 -0.00003 -0.00156 -0.00276 -0.00433 -0.00063 D75 2.11407 -0.00046 -0.00298 -0.00223 -0.00522 2.10885 D76 -2.09577 -0.00042 -0.00261 -0.00288 -0.00549 -2.10126 D77 -2.10735 0.00046 0.00067 -0.00236 -0.00169 -2.10904 D78 0.00302 0.00004 -0.00075 -0.00183 -0.00258 0.00043 D79 2.07636 0.00008 -0.00037 -0.00248 -0.00284 2.07351 D80 2.10256 0.00038 0.00020 -0.00183 -0.00164 2.10093 D81 -2.07025 -0.00005 -0.00122 -0.00130 -0.00253 -2.07278 D82 0.00309 -0.00001 -0.00084 -0.00195 -0.00279 0.00030 D83 -0.01019 0.00068 0.02807 -0.02590 0.00210 -0.00808 D84 3.11949 0.00039 0.02177 0.00588 0.02780 -3.13589 D85 0.01607 -0.00111 -0.03219 0.02097 -0.01116 0.00491 D86 3.10971 0.00101 0.02961 0.04664 0.07545 -3.09802 Item Value Threshold Converged? Maximum Force 0.012031 0.000450 NO RMS Force 0.001467 0.000300 NO Maximum Displacement 0.086148 0.001800 NO RMS Displacement 0.011533 0.001200 NO Predicted change in Energy=-5.671250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498269 0.069600 0.037696 2 6 0 0.870553 0.034273 0.661151 3 6 0 -0.067681 2.411468 0.300236 4 6 0 -0.986810 1.309285 -0.152476 5 1 0 -1.004779 -0.868408 -0.203765 6 1 0 -1.962707 1.561043 -0.575575 7 6 0 1.800873 0.818868 -0.276025 8 1 0 1.906636 0.273352 -1.250292 9 6 0 1.238796 2.247585 -0.490697 10 1 0 1.052798 2.451451 -1.577867 11 1 0 -0.501571 3.428502 0.133047 12 1 0 1.249565 -1.007679 0.806046 13 6 0 0.228961 2.181248 1.789159 14 1 0 0.963619 2.949758 2.143933 15 1 0 -0.714359 2.318068 2.375634 16 6 0 0.783769 0.776973 2.002314 17 1 0 1.802691 0.825067 2.466778 18 1 0 0.121800 0.200817 2.696844 19 6 0 3.175420 1.050186 0.304789 20 6 0 2.344238 3.154492 -0.005634 21 8 0 4.066536 0.299768 0.676829 22 8 0 2.479160 4.367687 0.026011 23 8 0 3.436827 2.415679 0.446038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504532 0.000000 3 C 2.395554 2.581007 0.000000 4 C 1.345978 2.395295 1.504844 0.000000 5 H 1.093030 2.253837 3.448152 2.178370 0.000000 6 H 2.178321 3.447880 2.254194 1.093055 2.637821 7 C 2.438417 1.536028 2.521892 2.833187 3.274722 8 H 2.735689 2.187291 3.297514 3.263493 3.297752 9 C 2.835527 2.522123 1.536006 2.438878 3.850373 10 H 3.269414 3.299873 2.187314 2.737934 4.140440 11 H 3.360257 3.698974 1.118290 2.192730 4.339366 12 H 2.192217 1.118172 3.698857 3.359830 2.474102 13 C 2.838229 2.508693 1.535542 2.451196 3.846330 14 H 3.855990 3.272209 2.180036 3.430571 4.895372 15 H 3.250886 3.266055 2.175821 2.735546 4.109899 16 C 2.450250 1.535530 2.508707 2.839265 3.282220 17 H 3.430100 2.180487 3.272440 3.856978 4.228657 18 H 2.733637 2.175411 3.265978 3.252129 3.290282 19 C 3.811677 2.543911 3.517217 4.195281 4.627493 20 C 4.195031 3.514557 2.542242 3.810805 5.238215 21 O 4.615074 3.207029 4.657558 5.219499 5.278097 22 O 5.228650 4.665779 3.223103 4.625866 6.293435 23 O 4.599545 3.507582 3.507542 4.599010 5.561954 6 7 8 9 10 6 H 0.000000 7 C 3.847737 0.000000 8 H 4.133425 1.121593 0.000000 9 C 3.275388 1.550241 2.218241 0.000000 10 H 3.300103 2.218048 2.362300 1.121649 0.000000 11 H 2.474766 3.504109 4.203339 2.193741 2.509566 12 H 4.338882 2.193420 2.510241 3.504055 4.205632 13 C 3.283295 2.931206 3.961429 2.494376 3.476864 14 H 4.229378 3.331348 4.424160 2.740446 3.756070 15 H 3.292582 3.950353 4.919128 3.469242 4.332529 16 C 3.847520 2.495413 3.477631 2.929992 3.961560 17 H 4.896508 2.742811 3.759230 3.329895 4.423418 18 H 4.111461 3.469758 4.332526 3.949349 4.919885 19 C 5.237973 1.510044 2.152107 2.411862 3.164406 20 C 4.627493 2.413192 3.168854 1.509890 2.152674 21 O 6.285785 2.512095 2.894764 3.626737 4.335437 22 O 5.288605 3.625661 4.326698 2.510044 2.877307 23 O 5.561390 2.397400 3.131866 2.395218 3.127470 11 12 13 14 15 11 H 0.000000 12 H 4.816545 0.000000 13 C 2.198187 3.489612 0.000000 14 H 2.533701 4.187244 1.120801 0.000000 15 H 2.511482 4.169076 1.119163 1.807852 0.000000 16 C 3.489537 2.198410 1.524872 2.184810 2.181451 17 H 4.187338 2.534351 2.185182 2.307073 2.927952 18 H 4.168885 2.511460 2.181165 2.927635 2.298932 19 C 4.382482 2.862688 3.487732 3.447157 4.585445 20 C 2.862332 4.379589 2.939878 2.562940 3.965484 21 O 5.563477 3.108285 4.416359 4.336235 5.460443 22 O 3.127025 5.569104 3.598973 2.965297 4.463209 23 O 4.078572 4.078370 3.485590 3.047104 4.578779 16 17 18 19 20 16 C 0.000000 17 H 1.120822 0.000000 18 H 1.119165 1.807764 0.000000 19 C 2.945544 2.570848 3.970888 0.000000 20 C 3.481310 3.439814 4.578953 2.283710 0.000000 21 O 3.572281 2.933403 4.432967 1.222958 3.403162 22 O 4.435466 4.354896 5.482089 3.401222 1.221085 23 O 3.485121 3.046940 4.578334 1.397447 1.394131 21 22 23 21 O 0.000000 22 O 4.414894 0.000000 23 O 2.219657 2.214471 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.345585 -0.662275 -0.663261 2 6 0 -1.126603 -1.286508 -0.040338 3 6 0 -1.119159 1.294450 -0.026245 4 6 0 -2.340884 0.683684 -0.657838 5 1 0 -3.138462 -1.303904 -1.056164 6 1 0 -3.129790 1.333878 -1.044676 7 6 0 0.084639 -0.770169 -0.831330 8 1 0 0.052108 -1.169010 -1.879108 9 6 0 0.090647 0.780024 -0.820630 10 1 0 0.064131 1.193205 -1.863067 11 1 0 -1.145343 2.412411 -0.033141 12 1 0 -1.158957 -2.404040 -0.059951 13 6 0 -1.026208 0.758253 1.409632 14 1 0 -0.089715 1.144095 1.889529 15 1 0 -1.894105 1.144450 2.001353 16 6 0 -1.030074 -0.766591 1.401266 17 1 0 -0.095923 -1.162937 1.877201 18 1 0 -1.900234 -1.154439 1.988570 19 6 0 1.407850 -1.145231 -0.207892 20 6 0 1.413223 1.138372 -0.186479 21 8 0 1.941709 -2.215307 0.048152 22 8 0 1.973574 2.199464 0.039659 23 8 0 2.133369 -0.006377 0.151957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964721 0.9028853 0.6743911 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3811941847 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.159755159054 A.U. after 13 cycles Convg = 0.3576D-08 -V/T = 0.9966 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 -0.000700567 0.002504321 -0.000374899 2 6 -0.000278008 0.000515785 0.000131868 3 6 -0.000119467 -0.000843656 -0.000020190 4 6 0.001058397 -0.002086689 0.000954949 5 1 -0.000177788 0.000180114 -0.000197759 6 1 0.000051885 -0.000284004 -0.000153087 7 6 0.000314667 -0.000094936 -0.001782403 8 1 -0.000370350 0.000068519 0.000322078 9 6 -0.001319943 -0.000314550 -0.000150529 10 1 -0.000063355 -0.000022929 0.000448587 11 1 0.000206316 -0.000121753 -0.000082923 12 1 0.000153035 0.000133618 -0.000048876 13 6 -0.000070822 0.000340024 -0.000222861 14 1 -0.000077169 -0.000036266 -0.000037181 15 1 -0.000050312 0.000164100 -0.000063088 16 6 0.000197877 -0.000369781 -0.000059657 17 1 -0.000072707 -0.000021945 -0.000130028 18 1 0.000081396 -0.000187557 0.000020874 19 6 0.003167183 -0.004888807 0.006053072 20 6 -0.000781759 0.004220251 -0.002917506 21 8 -0.004339194 0.003944204 -0.003193824 22 8 -0.001264603 -0.001502484 0.000924408 23 8 0.004455286 -0.001295579 0.000578975 ------------------------------------------------------------------- Cartesian Forces: Max 0.006053072 RMS 0.001656854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006553578 RMS 0.000726279 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -3.63D-04 DEPred=-5.67D-04 R= 6.40D-01 SS= 1.41D+00 RLast= 2.10D-01 DXNew= 4.0363D+00 6.2917D-01 Trust test= 6.40D-01 RLast= 2.10D-01 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00440 0.00639 0.00643 0.01048 Eigenvalues --- 0.01166 0.01176 0.02087 0.02354 0.03090 Eigenvalues --- 0.03367 0.03723 0.04333 0.04543 0.04667 Eigenvalues --- 0.05051 0.05096 0.05160 0.05194 0.05529 Eigenvalues --- 0.05601 0.06248 0.07663 0.07910 0.07938 Eigenvalues --- 0.08019 0.08322 0.08952 0.09311 0.10598 Eigenvalues --- 0.11876 0.15608 0.15723 0.16005 0.19112 Eigenvalues --- 0.21162 0.22946 0.24377 0.25124 0.25262 Eigenvalues --- 0.26455 0.26854 0.27171 0.27487 0.27790 Eigenvalues --- 0.28750 0.29335 0.29694 0.30234 0.31425 Eigenvalues --- 0.31462 0.31547 0.31575 0.31581 0.31582 Eigenvalues --- 0.31582 0.31590 0.31591 0.31733 0.38218 Eigenvalues --- 0.56897 1.11812 1.13841 RFO step: Lambda=-2.99610819D-04 EMin= 3.78664889D-03 Quartic linear search produced a step of -0.26109. Iteration 1 RMS(Cart)= 0.00871926 RMS(Int)= 0.00025179 Iteration 2 RMS(Cart)= 0.00018925 RMS(Int)= 0.00015184 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84315 0.00000 -0.00016 -0.00119 -0.00134 2.84181 R2 2.54353 -0.00270 -0.00554 0.00926 0.00370 2.54723 R3 2.06553 -0.00003 -0.00053 0.00082 0.00029 2.06581 R4 2.90267 -0.00037 0.00005 0.00210 0.00219 2.90487 R5 2.11304 -0.00008 0.00013 -0.00055 -0.00042 2.11262 R6 2.90173 -0.00046 -0.00036 0.00210 0.00174 2.90347 R7 2.84374 -0.00030 -0.00043 -0.00093 -0.00139 2.84235 R8 2.90263 -0.00020 -0.00019 0.00317 0.00294 2.90557 R9 2.11326 -0.00018 0.00013 -0.00067 -0.00054 2.11272 R10 2.90175 -0.00031 -0.00037 0.00193 0.00157 2.90333 R11 2.06557 -0.00005 -0.00051 0.00072 0.00022 2.06579 R12 2.11950 -0.00035 0.00047 -0.00187 -0.00140 2.11810 R13 2.92953 -0.00017 0.00111 -0.00363 -0.00251 2.92702 R14 2.85357 0.00082 0.00050 0.00214 0.00286 2.85643 R15 2.11961 -0.00043 0.00044 -0.00184 -0.00140 2.11821 R16 2.85328 0.00102 -0.00072 0.00553 0.00459 2.85787 R17 2.11801 -0.00009 0.00000 -0.00022 -0.00021 2.11779 R18 2.11491 0.00003 -0.00022 0.00067 0.00045 2.11536 R19 2.88159 0.00013 -0.00139 0.00254 0.00115 2.88274 R20 2.11805 -0.00012 0.00003 -0.00037 -0.00034 2.11771 R21 2.11492 0.00006 -0.00021 0.00068 0.00048 2.11539 R22 2.31106 -0.00655 0.00060 -0.00642 -0.00582 2.30524 R23 2.64079 0.00098 0.00057 -0.00305 -0.00234 2.63845 R24 2.30752 -0.00161 -0.00003 -0.00053 -0.00057 2.30695 R25 2.63453 0.00412 0.00374 0.00221 0.00582 2.64034 A1 1.99369 0.00027 0.00084 -0.00209 -0.00122 1.99247 A2 2.08632 0.00018 -0.00013 0.00005 -0.00004 2.08629 A3 2.20308 -0.00044 -0.00097 0.00223 0.00131 2.20440 A4 1.86107 -0.00009 -0.00008 0.00269 0.00262 1.86368 A5 1.96488 0.00017 0.00037 -0.00184 -0.00147 1.96341 A6 1.87460 -0.00004 0.00038 -0.00149 -0.00113 1.87347 A7 1.92809 -0.00023 0.00046 -0.00350 -0.00307 1.92503 A8 1.89660 0.00030 -0.00059 0.00235 0.00178 1.89838 A9 1.93551 -0.00010 -0.00056 0.00202 0.00147 1.93698 A10 1.86132 0.00004 -0.00053 0.00271 0.00217 1.86350 A11 1.96508 0.00012 0.00024 -0.00199 -0.00175 1.96333 A12 1.87537 -0.00008 0.00016 -0.00207 -0.00191 1.87346 A13 1.92844 -0.00025 0.00047 -0.00349 -0.00301 1.92543 A14 1.89545 0.00026 0.00005 0.00313 0.00316 1.89861 A15 1.93507 -0.00007 -0.00040 0.00197 0.00157 1.93664 A16 1.99368 0.00026 0.00073 -0.00204 -0.00134 1.99233 A17 2.20295 -0.00042 -0.00084 0.00217 0.00135 2.20430 A18 2.08641 0.00016 -0.00006 0.00017 0.00013 2.08653 A19 1.91629 -0.00003 0.00041 -0.00145 -0.00102 1.91527 A20 1.91308 -0.00011 -0.00073 0.00034 -0.00047 1.91261 A21 1.97674 -0.00052 -0.00028 -0.00286 -0.00318 1.97356 A22 1.94137 -0.00016 -0.00061 0.00337 0.00276 1.94413 A23 1.89946 0.00021 0.00017 0.00208 0.00220 1.90166 A24 1.81535 0.00062 0.00105 -0.00131 -0.00012 1.81524 A25 1.91285 -0.00029 -0.00028 -0.00051 -0.00072 1.91212 A26 1.91629 -0.00001 0.00031 -0.00238 -0.00209 1.91420 A27 1.97493 0.00021 0.00057 -0.00022 0.00032 1.97525 A28 1.94105 0.00009 -0.00020 0.00322 0.00302 1.94407 A29 1.81689 0.00019 0.00015 -0.00043 -0.00036 1.81654 A30 1.90035 -0.00018 -0.00057 0.00058 0.00006 1.90041 A31 1.90790 0.00005 0.00033 0.00037 0.00070 1.90860 A32 1.90388 -0.00004 -0.00020 0.00068 0.00048 1.90436 A33 1.92186 -0.00019 0.00003 -0.00126 -0.00123 1.92063 A34 1.87841 -0.00005 0.00019 -0.00038 -0.00020 1.87822 A35 1.92700 0.00015 0.00040 -0.00147 -0.00107 1.92592 A36 1.92411 0.00009 -0.00075 0.00210 0.00136 1.92547 A37 1.92186 -0.00029 -0.00005 -0.00104 -0.00110 1.92076 A38 1.90850 0.00004 0.00007 0.00002 0.00007 1.90857 A39 1.90335 0.00001 0.00007 0.00100 0.00107 1.90442 A40 1.92748 0.00020 0.00028 -0.00188 -0.00158 1.92591 A41 1.92371 0.00011 -0.00054 0.00228 0.00172 1.92544 A42 1.87825 -0.00006 0.00019 -0.00033 -0.00014 1.87811 A43 2.32717 -0.00034 0.00090 -0.00282 -0.00311 2.32406 A44 1.93782 0.00045 -0.00104 0.00472 0.00313 1.94095 A45 2.01809 -0.00009 0.00015 -0.00086 -0.00192 2.01618 A46 2.32675 -0.00060 -0.00023 -0.00293 -0.00284 2.32392 A47 1.93858 -0.00018 -0.00074 0.00115 0.00036 1.93895 A48 2.01698 0.00081 0.00085 0.00213 0.00330 2.02028 A49 1.91610 -0.00108 0.00056 -0.00391 -0.00319 1.91291 D1 -1.02403 -0.00014 -0.00142 -0.00103 -0.00247 -1.02650 D2 -3.14113 0.00010 -0.00216 0.00262 0.00047 -3.14066 D3 1.00651 0.00014 -0.00196 0.00229 0.00034 1.00685 D4 2.13124 -0.00019 0.00732 -0.01507 -0.00778 2.12346 D5 0.01415 0.00005 0.00658 -0.01142 -0.00484 0.00931 D6 -2.12139 0.00009 0.00678 -0.01175 -0.00497 -2.12637 D7 -0.00292 0.00010 0.00197 0.00267 0.00463 0.00171 D8 -3.12569 -0.00008 0.00843 -0.01596 -0.00754 -3.13323 D9 3.12392 0.00016 -0.00742 0.01779 0.01035 3.13427 D10 0.00114 -0.00002 -0.00097 -0.00084 -0.00182 -0.00067 D11 -1.16043 0.00006 -0.00123 -0.00388 -0.00511 -1.16553 D12 0.97706 -0.00023 -0.00221 -0.00040 -0.00265 0.97442 D13 2.99560 0.00016 -0.00156 -0.00353 -0.00500 2.99059 D14 0.97992 0.00008 -0.00056 -0.00650 -0.00707 0.97285 D15 3.11741 -0.00022 -0.00153 -0.00303 -0.00461 3.11280 D16 -1.14725 0.00018 -0.00088 -0.00616 -0.00696 -1.15421 D17 3.10695 0.00000 -0.00134 -0.00468 -0.00602 3.10093 D18 -1.03875 -0.00029 -0.00231 -0.00121 -0.00356 -1.04231 D19 0.97979 0.00011 -0.00166 -0.00434 -0.00592 0.97387 D20 -0.96059 0.00017 0.00063 -0.00489 -0.00425 -0.96483 D21 -3.08141 0.00009 0.00027 -0.00191 -0.00164 -3.08305 D22 1.15228 0.00013 -0.00003 -0.00210 -0.00213 1.15015 D23 1.04644 0.00020 0.00043 -0.00134 -0.00088 1.04556 D24 -1.07439 0.00012 0.00007 0.00164 0.00173 -1.07266 D25 -3.12388 0.00016 -0.00023 0.00145 0.00124 -3.12264 D26 -3.11424 0.00005 0.00027 -0.00288 -0.00259 -3.11684 D27 1.04811 -0.00003 -0.00009 0.00010 0.00002 1.04813 D28 -1.00138 0.00001 -0.00040 -0.00009 -0.00048 -1.00185 D29 1.02732 0.00006 -0.00069 -0.00204 -0.00274 1.02458 D30 -2.13172 0.00022 -0.00670 0.01526 0.00855 -2.12317 D31 -3.13805 -0.00014 -0.00032 -0.00576 -0.00608 3.13906 D32 -0.01391 0.00001 -0.00633 0.01154 0.00521 -0.00869 D33 -1.00240 -0.00021 -0.00055 -0.00599 -0.00654 -1.00894 D34 2.12174 -0.00006 -0.00656 0.01131 0.00475 2.12649 D35 -0.97302 0.00014 -0.00129 -0.00216 -0.00347 -0.97650 D36 1.16391 0.00006 -0.00151 -0.00002 -0.00153 1.16238 D37 -2.99223 -0.00003 -0.00163 -0.00116 -0.00275 -2.99498 D38 -3.11399 0.00012 -0.00152 0.00063 -0.00092 -3.11491 D39 -0.97705 0.00004 -0.00175 0.00277 0.00102 -0.97604 D40 1.15000 -0.00006 -0.00187 0.00163 -0.00020 1.14979 D41 1.04324 0.00020 -0.00135 -0.00164 -0.00301 1.04023 D42 -3.10301 0.00012 -0.00158 0.00049 -0.00108 -3.10408 D43 -0.97596 0.00002 -0.00170 -0.00064 -0.00230 -0.97825 D44 3.08039 0.00000 -0.00094 0.00172 0.00078 3.08117 D45 -1.15315 -0.00006 -0.00064 0.00186 0.00122 -1.15192 D46 0.96055 -0.00009 -0.00167 0.00411 0.00244 0.96299 D47 1.07325 -0.00014 -0.00042 -0.00195 -0.00236 1.07089 D48 3.12290 -0.00020 -0.00012 -0.00180 -0.00192 3.12098 D49 -1.04659 -0.00023 -0.00115 0.00044 -0.00070 -1.04729 D50 -1.04865 0.00005 -0.00078 -0.00090 -0.00168 -1.05033 D51 1.00100 -0.00001 -0.00048 -0.00076 -0.00124 0.99976 D52 3.11469 -0.00004 -0.00151 0.00149 -0.00002 3.11468 D53 -0.00312 0.00000 0.00262 0.00224 0.00489 0.00177 D54 -2.12524 0.00015 0.00256 0.00347 0.00602 -2.11922 D55 2.11429 0.00021 0.00324 0.00148 0.00470 2.11899 D56 2.11937 -0.00022 0.00224 0.00286 0.00510 2.12447 D57 -0.00275 -0.00007 0.00217 0.00409 0.00623 0.00348 D58 -2.04640 -0.00001 0.00286 0.00210 0.00491 -2.04149 D59 -2.12192 0.00031 0.00274 0.00618 0.00894 -2.11298 D60 2.03914 0.00046 0.00267 0.00741 0.01007 2.04921 D61 -0.00450 0.00051 0.00335 0.00542 0.00874 0.00424 D62 1.05648 0.00054 0.00682 0.06309 0.06984 1.12633 D63 -2.06803 -0.00069 -0.00151 -0.01858 -0.02013 -2.08816 D64 -1.08007 0.00077 0.00637 0.06537 0.07171 -1.00835 D65 2.07861 -0.00046 -0.00196 -0.01631 -0.01827 2.06035 D66 3.13227 0.00053 0.00645 0.06118 0.06755 -3.08337 D67 0.00776 -0.00070 -0.00188 -0.02049 -0.02243 -0.01467 D68 -1.11395 0.00047 0.02412 0.02003 0.04414 -1.06981 D69 2.07559 -0.00031 -0.00388 0.01014 0.00626 2.08185 D70 3.09372 0.00059 0.02407 0.02103 0.04507 3.13879 D71 0.00007 -0.00019 -0.00393 0.01114 0.00719 0.00726 D72 1.02201 0.00047 0.02449 0.01725 0.04173 1.06374 D73 -2.07164 -0.00031 -0.00351 0.00736 0.00385 -2.06779 D74 -0.00063 0.00002 0.00113 0.00096 0.00211 0.00148 D75 2.10885 0.00000 0.00136 -0.00091 0.00046 2.10931 D76 -2.10126 0.00012 0.00143 -0.00106 0.00038 -2.10087 D77 -2.10904 -0.00002 0.00044 0.00228 0.00273 -2.10632 D78 0.00043 -0.00004 0.00067 0.00040 0.00108 0.00151 D79 2.07351 0.00009 0.00074 0.00025 0.00100 2.07451 D80 2.10093 -0.00009 0.00043 0.00235 0.00279 2.10371 D81 -2.07278 -0.00011 0.00066 0.00048 0.00114 -2.07164 D82 0.00030 0.00001 0.00073 0.00033 0.00106 0.00136 D83 -0.00808 0.00062 -0.00055 0.02860 0.02805 0.01996 D84 -3.13589 -0.00037 -0.00726 -0.03725 -0.04464 3.10265 D85 0.00491 -0.00026 0.00291 -0.02480 -0.02185 -0.01695 D86 -3.09802 -0.00085 -0.01970 -0.03262 -0.05237 3.13280 Item Value Threshold Converged? Maximum Force 0.006554 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.067676 0.001800 NO RMS Displacement 0.008722 0.001200 NO Predicted change in Energy=-2.053819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499890 0.069080 0.040159 2 6 0 0.868082 0.034810 0.663821 3 6 0 -0.066094 2.410689 0.299131 4 6 0 -0.988833 1.310824 -0.149412 5 1 0 -1.003393 -0.869391 -0.206424 6 1 0 -1.961644 1.564720 -0.578593 7 6 0 1.802577 0.817394 -0.272787 8 1 0 1.913485 0.267257 -1.243023 9 6 0 1.240972 2.243971 -0.493259 10 1 0 1.052065 2.445527 -1.579594 11 1 0 -0.497444 3.427655 0.126943 12 1 0 1.246733 -1.007218 0.807387 13 6 0 0.226835 2.183150 1.790058 14 1 0 0.963545 2.949451 2.144997 15 1 0 -0.717185 2.324499 2.374785 16 6 0 0.778255 0.777299 2.005953 17 1 0 1.795977 0.825352 2.472617 18 1 0 0.114490 0.201677 2.699619 19 6 0 3.173847 1.051424 0.318536 20 6 0 2.348864 3.153955 -0.012002 21 8 0 4.082184 0.303738 0.641016 22 8 0 2.464912 4.367648 0.049607 23 8 0 3.447725 2.415574 0.434641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503821 0.000000 3 C 2.395492 2.578853 0.000000 4 C 1.347936 2.395348 1.504109 0.000000 5 H 1.093181 2.253292 3.448629 2.181008 0.000000 6 H 2.180944 3.448415 2.253702 1.093170 2.642281 7 C 2.441160 1.537189 2.521430 2.837369 3.274617 8 H 2.740476 2.186996 3.300193 3.272379 3.297679 9 C 2.836422 2.521561 1.537562 2.441521 3.848697 10 H 3.267976 3.298229 2.186573 2.738291 4.135117 11 H 3.359697 3.696525 1.118004 2.190619 4.339553 12 H 2.190376 1.117949 3.696474 3.359544 2.471816 13 C 2.838938 2.508978 1.536374 2.449561 3.849339 14 H 3.855973 3.270799 2.181201 3.429459 4.897099 15 H 3.253400 3.268508 2.177082 2.733661 4.116490 16 C 2.449404 1.536450 2.508810 2.837754 3.283363 17 H 3.429258 2.181213 3.271795 3.855631 4.229171 18 H 2.732723 2.177205 3.267214 3.250309 3.292709 19 C 3.812983 2.543477 3.513573 4.196923 4.627575 20 C 4.199354 3.518311 2.545834 3.815264 5.240490 21 O 4.627256 3.225414 4.665226 5.230125 5.287484 22 O 5.221861 4.658392 3.209041 4.616507 6.286595 23 O 4.609265 3.517829 3.516435 4.609191 5.569059 6 7 8 9 10 6 H 0.000000 7 C 3.849853 0.000000 8 H 4.140230 1.120852 0.000000 9 C 3.274967 1.548913 2.218517 0.000000 10 H 3.295492 2.218520 2.366471 1.120907 0.000000 11 H 2.472284 3.501906 4.204462 2.192681 2.505558 12 H 4.339295 2.192018 2.504601 3.501705 4.202026 13 C 3.283657 2.933186 3.964217 2.499142 3.479138 14 H 4.229911 3.330964 4.424390 2.745007 3.759567 15 H 3.293689 3.953505 4.923536 3.473693 4.333821 16 C 3.847981 2.498699 3.479187 2.934501 3.964102 17 H 4.896556 2.745423 3.759157 3.334207 4.427051 18 H 4.112772 3.473319 4.334180 3.954036 4.921948 19 C 5.238471 1.511560 2.154506 2.411884 3.169917 20 C 4.628949 2.413702 3.168279 1.512318 2.154275 21 O 6.293280 2.509081 2.873011 3.622647 4.324348 22 O 5.276878 3.625870 4.334533 2.510526 2.888767 23 O 5.568830 2.400239 3.127893 2.400043 3.130052 11 12 13 14 15 11 H 0.000000 12 H 4.813860 0.000000 13 C 2.199846 3.490599 0.000000 14 H 2.536870 4.186242 1.120687 0.000000 15 H 2.513570 4.173014 1.119401 1.807822 0.000000 16 C 3.490340 2.200121 1.525480 2.184470 2.183163 17 H 4.187356 2.536330 2.184424 2.304794 2.927968 18 H 4.171338 2.514746 2.183153 2.928953 2.302948 19 C 4.377392 2.861948 3.482967 3.438590 4.581376 20 C 2.862811 4.381945 2.948371 2.571687 3.973085 21 O 5.567416 3.128269 4.440293 4.357484 5.488476 22 O 3.108878 5.563036 3.579133 2.942116 4.439218 23 O 4.084526 4.086417 3.502186 3.062922 4.595534 16 17 18 19 20 16 C 0.000000 17 H 1.120644 0.000000 18 H 1.119419 1.807734 0.000000 19 C 2.943023 2.567041 3.968790 0.000000 20 C 3.491052 3.449842 4.589255 2.282649 0.000000 21 O 3.606003 2.975497 4.471114 1.219879 3.399201 22 O 4.422975 4.343538 5.468306 3.401802 1.220785 23 O 3.504146 3.067642 4.598035 1.396207 1.397209 21 22 23 21 O 0.000000 22 O 4.413695 0.000000 23 O 2.214719 2.219182 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.342436 -0.682720 -0.660094 2 6 0 -1.121864 -1.292552 -0.027809 3 6 0 -1.126177 1.286259 -0.041856 4 6 0 -2.345414 0.665198 -0.666426 5 1 0 -3.127458 -1.333534 -1.054082 6 1 0 -3.133076 1.308710 -1.067050 7 6 0 0.091531 -0.779907 -0.820158 8 1 0 0.067026 -1.195430 -1.860855 9 6 0 0.088405 0.768971 -0.830084 10 1 0 0.058616 1.170978 -1.875998 11 1 0 -1.156278 2.403633 -0.064254 12 1 0 -1.147813 -2.410150 -0.038317 13 6 0 -1.036507 0.767681 1.401571 14 1 0 -0.102473 1.160781 1.880103 15 1 0 -1.907171 1.158917 1.986325 16 6 0 -1.035220 -0.757775 1.409962 17 1 0 -0.101287 -1.143970 1.894179 18 1 0 -1.906047 -1.144002 1.997830 19 6 0 1.412464 -1.138958 -0.179039 20 6 0 1.410785 1.143602 -0.199159 21 8 0 1.972425 -2.200326 0.040153 22 8 0 1.944741 2.213275 0.047833 23 8 0 2.143154 0.005210 0.147097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2969399 0.9005966 0.6732530 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.2090732620 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.159756847144 A.U. after 13 cycles Convg = 0.2423D-08 -V/T = 0.9966 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 -0.001745262 0.004856798 -0.001211372 2 6 -0.000128553 0.000637045 0.000324530 3 6 0.000454073 -0.000300309 0.000589110 4 6 0.002404052 -0.004741685 0.000037774 5 1 -0.000337975 0.000442422 0.000049377 6 1 0.000047707 -0.000487366 0.000226334 7 6 -0.001047519 0.000049442 0.002593023 8 1 0.000129758 0.000059091 0.000121447 9 6 -0.000448289 0.000421816 0.000661466 10 1 -0.000007967 -0.000119552 0.000070550 11 1 0.000182371 0.000172189 0.000172102 12 1 0.000197981 -0.000010083 0.000235872 13 6 0.000256756 0.000107477 -0.000815476 14 1 -0.000092017 0.000065657 -0.000132910 15 1 0.000125776 0.000031290 -0.000255301 16 6 0.000370979 -0.000155408 -0.000758785 17 1 -0.000005319 -0.000123326 -0.000073008 18 1 0.000144314 -0.000009137 -0.000262213 19 6 0.001798090 -0.002214168 -0.004796095 20 6 -0.002025115 0.002304920 0.000744103 21 8 -0.000472292 -0.000960904 0.002062420 22 8 -0.000011564 -0.001868760 -0.000450163 23 8 0.000210014 0.001842553 0.000867212 ------------------------------------------------------------------- Cartesian Forces: Max 0.004856798 RMS 0.001335779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005050715 RMS 0.000606922 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.69D-06 DEPred=-2.05D-04 R= 8.22D-03 Trust test= 8.22D-03 RLast= 1.71D-01 DXMaxT set to 1.20D+00 ITU= -1 1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00397 0.00607 0.00639 0.00654 0.01099 Eigenvalues --- 0.01173 0.01716 0.02085 0.02472 0.03364 Eigenvalues --- 0.03384 0.03863 0.04426 0.04564 0.04681 Eigenvalues --- 0.05047 0.05078 0.05177 0.05252 0.05449 Eigenvalues --- 0.05621 0.06231 0.07723 0.07924 0.07998 Eigenvalues --- 0.08085 0.08306 0.09086 0.09247 0.10585 Eigenvalues --- 0.11969 0.15359 0.15770 0.16003 0.19097 Eigenvalues --- 0.21489 0.22732 0.24335 0.25156 0.25340 Eigenvalues --- 0.26353 0.26863 0.27302 0.27474 0.27654 Eigenvalues --- 0.29087 0.29268 0.29668 0.31051 0.31376 Eigenvalues --- 0.31462 0.31505 0.31571 0.31581 0.31582 Eigenvalues --- 0.31582 0.31587 0.31593 0.32635 0.38142 Eigenvalues --- 0.60113 1.11425 1.14729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.05758246D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.50195 0.49805 Iteration 1 RMS(Cart)= 0.00603860 RMS(Int)= 0.00011872 Iteration 2 RMS(Cart)= 0.00010803 RMS(Int)= 0.00002368 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002368 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84181 0.00040 0.00067 0.00055 0.00122 2.84303 R2 2.54723 -0.00505 -0.00184 -0.00596 -0.00780 2.53943 R3 2.06581 -0.00024 -0.00014 -0.00004 -0.00018 2.06563 R4 2.90487 -0.00123 -0.00109 -0.00203 -0.00313 2.90174 R5 2.11262 0.00011 0.00021 0.00016 0.00037 2.11299 R6 2.90347 -0.00122 -0.00087 -0.00135 -0.00222 2.90125 R7 2.84235 0.00021 0.00069 0.00004 0.00074 2.84309 R8 2.90557 -0.00168 -0.00147 -0.00240 -0.00387 2.90171 R9 2.11272 0.00006 0.00027 0.00003 0.00030 2.11302 R10 2.90333 -0.00126 -0.00078 -0.00133 -0.00212 2.90121 R11 2.06579 -0.00024 -0.00011 -0.00007 -0.00018 2.06562 R12 2.11810 -0.00012 0.00070 -0.00013 0.00057 2.11867 R13 2.92702 0.00000 0.00125 0.00059 0.00185 2.92887 R14 2.85643 -0.00020 -0.00143 0.00020 -0.00123 2.85520 R15 2.11821 -0.00009 0.00070 -0.00014 0.00055 2.11876 R16 2.85787 -0.00089 -0.00228 -0.00014 -0.00242 2.85545 R17 2.11779 -0.00006 0.00011 -0.00009 0.00002 2.11781 R18 2.11536 -0.00024 -0.00022 -0.00026 -0.00048 2.11488 R19 2.88274 -0.00031 -0.00057 0.00017 -0.00040 2.88234 R20 2.11771 -0.00004 0.00017 -0.00010 0.00007 2.11778 R21 2.11539 -0.00024 -0.00024 -0.00025 -0.00049 2.11490 R22 2.30524 0.00078 0.00290 -0.00278 0.00012 2.30536 R23 2.63845 0.00234 0.00117 0.00323 0.00439 2.64284 R24 2.30695 -0.00188 0.00028 -0.00201 -0.00173 2.30522 R25 2.64034 0.00097 -0.00290 0.00607 0.00317 2.64351 A1 1.99247 0.00045 0.00061 0.00061 0.00121 1.99368 A2 2.08629 0.00027 0.00002 0.00080 0.00082 2.08711 A3 2.20440 -0.00072 -0.00065 -0.00142 -0.00207 2.20232 A4 1.86368 -0.00021 -0.00130 -0.00065 -0.00195 1.86173 A5 1.96341 0.00030 0.00073 0.00139 0.00212 1.96553 A6 1.87347 0.00013 0.00057 0.00129 0.00186 1.87533 A7 1.92503 -0.00006 0.00153 -0.00020 0.00133 1.92636 A8 1.89838 0.00002 -0.00089 -0.00077 -0.00166 1.89673 A9 1.93698 -0.00017 -0.00073 -0.00108 -0.00182 1.93517 A10 1.86350 -0.00030 -0.00108 -0.00075 -0.00183 1.86166 A11 1.96333 0.00029 0.00087 0.00133 0.00221 1.96554 A12 1.87346 0.00019 0.00095 0.00117 0.00212 1.87558 A13 1.92543 -0.00006 0.00150 -0.00048 0.00102 1.92645 A14 1.89861 0.00003 -0.00157 -0.00044 -0.00201 1.89660 A15 1.93664 -0.00015 -0.00078 -0.00084 -0.00163 1.93501 A16 1.99233 0.00054 0.00067 0.00065 0.00132 1.99365 A17 2.20430 -0.00072 -0.00067 -0.00132 -0.00198 2.20232 A18 2.08653 0.00018 -0.00006 0.00067 0.00061 2.08714 A19 1.91527 0.00013 0.00051 -0.00067 -0.00017 1.91510 A20 1.91261 -0.00044 0.00024 -0.00041 -0.00017 1.91244 A21 1.97356 0.00012 0.00158 0.00159 0.00317 1.97674 A22 1.94413 -0.00001 -0.00137 -0.00156 -0.00294 1.94118 A23 1.90166 -0.00037 -0.00109 -0.00070 -0.00178 1.89988 A24 1.81524 0.00059 0.00006 0.00182 0.00187 1.81711 A25 1.91212 -0.00003 0.00036 -0.00016 0.00020 1.91232 A26 1.91420 0.00006 0.00104 -0.00016 0.00088 1.91508 A27 1.97525 -0.00046 -0.00016 0.00174 0.00159 1.97684 A28 1.94407 -0.00019 -0.00151 -0.00124 -0.00274 1.94133 A29 1.81654 0.00050 0.00018 0.00011 0.00028 1.81682 A30 1.90041 0.00013 -0.00003 -0.00031 -0.00035 1.90006 A31 1.90860 -0.00002 -0.00035 -0.00065 -0.00100 1.90760 A32 1.90436 -0.00005 -0.00024 -0.00074 -0.00097 1.90339 A33 1.92063 -0.00021 0.00061 -0.00025 0.00036 1.92099 A34 1.87822 -0.00002 0.00010 -0.00025 -0.00016 1.87806 A35 1.92592 0.00040 0.00053 0.00071 0.00125 1.92717 A36 1.92547 -0.00010 -0.00068 0.00115 0.00047 1.92594 A37 1.92076 -0.00019 0.00055 -0.00037 0.00018 1.92093 A38 1.90857 -0.00003 -0.00004 -0.00068 -0.00071 1.90786 A39 1.90442 -0.00004 -0.00053 -0.00070 -0.00124 1.90318 A40 1.92591 0.00040 0.00079 0.00060 0.00139 1.92729 A41 1.92544 -0.00012 -0.00086 0.00130 0.00045 1.92588 A42 1.87811 -0.00002 0.00007 -0.00017 -0.00010 1.87801 A43 2.32406 -0.00001 0.00155 -0.00003 0.00167 2.32573 A44 1.94095 -0.00092 -0.00156 -0.00089 -0.00232 1.93862 A45 2.01618 0.00102 0.00095 0.00142 0.00252 2.01870 A46 2.32392 0.00011 0.00141 -0.00048 0.00102 2.32494 A47 1.93895 -0.00019 -0.00018 -0.00030 -0.00041 1.93853 A48 2.02028 0.00007 -0.00164 0.00086 -0.00071 2.01958 A49 1.91291 0.00003 0.00159 -0.00108 0.00048 1.91339 D1 -1.02650 -0.00014 0.00123 -0.00068 0.00055 -1.02595 D2 -3.14066 -0.00010 -0.00023 -0.00084 -0.00107 3.14146 D3 1.00685 -0.00016 -0.00017 -0.00125 -0.00143 1.00543 D4 2.12346 0.00002 0.00388 0.00041 0.00429 2.12775 D5 0.00931 0.00006 0.00241 0.00025 0.00266 0.01197 D6 -2.12637 0.00000 0.00248 -0.00017 0.00231 -2.12406 D7 0.00171 -0.00006 -0.00231 0.00051 -0.00180 -0.00008 D8 -3.13323 0.00018 0.00376 0.00100 0.00476 -3.12847 D9 3.13427 -0.00022 -0.00516 -0.00065 -0.00580 3.12846 D10 -0.00067 0.00001 0.00091 -0.00016 0.00075 0.00007 D11 -1.16553 -0.00015 0.00254 0.00188 0.00443 -1.16110 D12 0.97442 -0.00037 0.00132 -0.00078 0.00054 0.97496 D13 2.99059 0.00016 0.00249 0.00217 0.00466 2.99526 D14 0.97285 0.00004 0.00352 0.00306 0.00658 0.97943 D15 3.11280 -0.00018 0.00229 0.00040 0.00269 3.11549 D16 -1.15421 0.00035 0.00347 0.00335 0.00681 -1.14740 D17 3.10093 -0.00020 0.00300 0.00109 0.00410 3.10502 D18 -1.04231 -0.00042 0.00177 -0.00157 0.00021 -1.04210 D19 0.97387 0.00010 0.00295 0.00138 0.00433 0.97820 D20 -0.96483 0.00058 0.00212 0.00147 0.00359 -0.96124 D21 -3.08305 0.00023 0.00082 0.00140 0.00222 -3.08083 D22 1.15015 0.00029 0.00106 0.00240 0.00346 1.15361 D23 1.04556 0.00042 0.00044 0.00100 0.00144 1.04699 D24 -1.07266 0.00006 -0.00086 0.00093 0.00007 -1.07259 D25 -3.12264 0.00013 -0.00062 0.00193 0.00131 -3.12133 D26 -3.11684 0.00024 0.00129 -0.00044 0.00086 -3.11598 D27 1.04813 -0.00011 -0.00001 -0.00051 -0.00051 1.04762 D28 -1.00185 -0.00005 0.00024 0.00049 0.00073 -1.00112 D29 1.02458 0.00019 0.00137 0.00025 0.00162 1.02620 D30 -2.12317 -0.00003 -0.00426 -0.00022 -0.00447 -2.12765 D31 3.13906 0.00009 0.00303 -0.00003 0.00300 -3.14113 D32 -0.00869 -0.00012 -0.00260 -0.00050 -0.00310 -0.01179 D33 -1.00894 0.00021 0.00326 0.00056 0.00382 -1.00512 D34 2.12649 0.00000 -0.00237 0.00009 -0.00227 2.12422 D35 -0.97650 0.00023 0.00173 -0.00048 0.00125 -0.97524 D36 1.16238 0.00002 0.00076 -0.00223 -0.00146 1.16091 D37 -2.99498 -0.00009 0.00137 -0.00155 -0.00018 -2.99516 D38 -3.11491 0.00010 0.00046 -0.00135 -0.00089 -3.11580 D39 -0.97604 -0.00011 -0.00051 -0.00310 -0.00361 -0.97964 D40 1.14979 -0.00022 0.00010 -0.00242 -0.00232 1.14747 D41 1.04023 0.00031 0.00150 0.00028 0.00178 1.04201 D42 -3.10408 0.00010 0.00054 -0.00147 -0.00094 -3.10502 D43 -0.97825 -0.00001 0.00114 -0.00079 0.00035 -0.97791 D44 3.08117 -0.00025 -0.00039 -0.00101 -0.00140 3.07977 D45 -1.15192 -0.00032 -0.00061 -0.00211 -0.00272 -1.15464 D46 0.96299 -0.00060 -0.00122 -0.00131 -0.00253 0.96046 D47 1.07089 -0.00001 0.00118 -0.00052 0.00065 1.07155 D48 3.12098 -0.00008 0.00096 -0.00162 -0.00067 3.12032 D49 -1.04729 -0.00036 0.00035 -0.00082 -0.00048 -1.04777 D50 -1.05033 0.00014 0.00084 0.00089 0.00173 -1.04860 D51 0.99976 0.00007 0.00062 -0.00021 0.00041 1.00017 D52 3.11468 -0.00021 0.00001 0.00059 0.00060 3.11527 D53 0.00177 0.00008 -0.00244 0.00083 -0.00160 0.00017 D54 -2.11922 0.00014 -0.00300 0.00196 -0.00104 -2.12026 D55 2.11899 -0.00019 -0.00234 0.00286 0.00053 2.11952 D56 2.12447 -0.00007 -0.00254 -0.00133 -0.00386 2.12061 D57 0.00348 0.00000 -0.00310 -0.00020 -0.00330 0.00018 D58 -2.04149 -0.00034 -0.00244 0.00070 -0.00174 -2.04323 D59 -2.11298 -0.00018 -0.00445 -0.00187 -0.00632 -2.11930 D60 2.04921 -0.00011 -0.00501 -0.00074 -0.00575 2.04346 D61 0.00424 -0.00045 -0.00436 0.00016 -0.00419 0.00005 D62 1.12633 -0.00094 -0.03479 -0.02067 -0.05545 1.07088 D63 -2.08816 0.00065 0.01003 -0.01171 -0.00167 -2.08983 D64 -1.00835 -0.00091 -0.03572 -0.02038 -0.05609 -1.06444 D65 2.06035 0.00068 0.00910 -0.01142 -0.00231 2.05803 D66 -3.08337 -0.00104 -0.03364 -0.01920 -0.05282 -3.13619 D67 -0.01467 0.00056 0.01117 -0.01024 0.00095 -0.01372 D68 -1.06981 -0.00006 -0.02199 0.02072 -0.00125 -1.07106 D69 2.08185 0.00028 -0.00312 0.01073 0.00760 2.08945 D70 3.13879 -0.00010 -0.02245 0.01994 -0.00250 3.13629 D71 0.00726 0.00024 -0.00358 0.00995 0.00636 0.01362 D72 1.06374 -0.00020 -0.02078 0.02147 0.00069 1.06443 D73 -2.06779 0.00014 -0.00192 0.01147 0.00955 -2.05824 D74 0.00148 0.00002 -0.00105 0.00007 -0.00098 0.00050 D75 2.10931 0.00011 -0.00023 -0.00063 -0.00086 2.10845 D76 -2.10087 0.00026 -0.00019 0.00035 0.00016 -2.10072 D77 -2.10632 -0.00008 -0.00136 0.00059 -0.00077 -2.10709 D78 0.00151 0.00002 -0.00054 -0.00011 -0.00065 0.00086 D79 2.07451 0.00017 -0.00050 0.00087 0.00037 2.07488 D80 2.10371 -0.00024 -0.00139 -0.00027 -0.00166 2.10206 D81 -2.07164 -0.00015 -0.00057 -0.00097 -0.00154 -2.07318 D82 0.00136 0.00000 -0.00053 0.00001 -0.00052 0.00084 D83 0.01996 -0.00043 -0.01397 0.01703 0.00306 0.02302 D84 3.10265 0.00082 0.02223 0.02422 0.04652 -3.13402 D85 -0.01695 0.00011 0.01088 -0.01691 -0.00604 -0.02299 D86 3.13280 0.00038 0.02608 -0.02500 0.00112 3.13391 Item Value Threshold Converged? Maximum Force 0.005051 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.057518 0.001800 NO RMS Displacement 0.006031 0.001200 NO Predicted change in Energy=-1.545935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498856 0.071061 0.037478 2 6 0 0.869177 0.035282 0.662477 3 6 0 -0.066799 2.410531 0.299906 4 6 0 -0.986620 1.308875 -0.151534 5 1 0 -1.004972 -0.866352 -0.207336 6 1 0 -1.961234 1.560313 -0.577825 7 6 0 1.801511 0.818332 -0.273179 8 1 0 1.908119 0.271176 -1.245929 9 6 0 1.238887 2.245940 -0.491235 10 1 0 1.050620 2.446503 -1.578166 11 1 0 -0.498903 3.427870 0.130795 12 1 0 1.248571 -1.006487 0.807471 13 6 0 0.228894 2.182579 1.789069 14 1 0 0.964597 2.950619 2.142371 15 1 0 -0.714476 2.322982 2.374583 16 6 0 0.782133 0.777465 2.003620 17 1 0 1.801086 0.824974 2.467735 18 1 0 0.120551 0.200627 2.697943 19 6 0 3.175925 1.049164 0.310388 20 6 0 2.346202 3.155182 -0.011263 21 8 0 4.067588 0.298945 0.671454 22 8 0 2.463700 4.367842 0.049800 23 8 0 3.450366 2.415660 0.425553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504465 0.000000 3 C 2.393462 2.578627 0.000000 4 C 1.343809 2.393456 1.504498 0.000000 5 H 1.093084 2.254319 3.446074 2.176021 0.000000 6 H 2.176010 3.446054 2.254365 1.093077 2.634465 7 C 2.438567 1.535535 2.520736 2.833567 3.273965 8 H 2.735088 2.185649 3.296475 3.264051 3.295261 9 C 2.833617 2.520862 1.535517 2.438517 3.847319 10 H 3.264032 3.296572 2.185652 2.734926 4.132752 11 H 3.358106 3.696482 1.118163 2.192650 4.337140 12 H 2.192601 1.118144 3.696463 3.358076 2.475466 13 C 2.838344 2.507998 1.535254 2.450872 3.847602 14 H 3.855401 3.270837 2.179484 3.429952 4.895875 15 H 3.252645 3.266930 2.175187 2.735643 4.113703 16 C 2.450643 1.535277 2.508033 2.838233 3.283931 17 H 3.429907 2.179684 3.271464 3.855650 4.229722 18 H 2.734689 2.175063 3.266399 3.251702 3.293311 19 C 3.812503 2.544211 3.516915 4.196141 4.627866 20 C 4.196252 3.517002 2.544387 3.812640 5.238468 21 O 4.615871 3.209273 4.657253 5.219414 5.278357 22 O 5.219120 4.657140 3.208901 4.615465 6.284473 23 O 4.609132 3.519214 3.519412 4.609213 5.569756 6 7 8 9 10 6 H 0.000000 7 C 3.847284 0.000000 8 H 4.132811 1.121154 0.000000 9 C 3.273890 1.549890 2.217459 0.000000 10 H 3.295038 2.217604 2.361722 1.121200 0.000000 11 H 2.475545 3.502112 4.201647 2.191756 2.506921 12 H 4.337091 2.191691 2.506766 3.502143 4.201617 13 C 3.284214 2.930386 3.960362 2.494772 3.476084 14 H 4.230000 3.328957 4.421564 2.740016 3.755520 15 H 3.294356 3.950293 4.918945 3.469075 4.330710 16 C 3.847436 2.494918 3.476167 2.930758 3.960677 17 H 4.896040 2.740922 3.756254 3.330272 4.422880 18 H 4.112570 3.469114 4.330647 3.950296 4.918750 19 C 5.238377 1.510909 2.152840 2.413915 3.167983 20 C 4.628023 2.413743 3.167618 1.511039 2.153124 21 O 6.284778 2.509422 2.887981 3.625490 4.333000 22 O 5.277894 3.625166 4.332465 2.509055 2.887666 23 O 5.569901 2.399668 3.125890 2.399988 3.126439 11 12 13 14 15 11 H 0.000000 12 H 4.814050 0.000000 13 C 2.197797 3.489042 0.000000 14 H 2.532990 4.185843 1.120699 0.000000 15 H 2.510345 4.170703 1.119146 1.807522 0.000000 16 C 3.489007 2.197913 1.525270 2.185210 2.183134 17 H 4.186443 2.532981 2.185284 2.307367 2.929294 18 H 4.170020 2.510665 2.183100 2.929766 2.303524 19 C 4.381193 2.861378 3.486562 3.444077 4.584620 20 C 2.861671 4.381164 2.944511 2.566869 3.968951 21 O 5.561953 3.109583 4.419582 4.338609 5.464935 22 O 3.109200 5.561835 3.576980 2.938484 4.436989 23 O 4.087563 4.087156 3.505906 3.068011 4.599263 16 17 18 19 20 16 C 0.000000 17 H 1.120681 0.000000 18 H 1.119159 1.807485 0.000000 19 C 2.944672 2.567993 3.969350 0.000000 20 C 3.487062 3.445642 4.585053 2.286309 0.000000 21 O 3.577410 2.939449 4.437953 1.219942 3.404021 22 O 4.419942 4.340206 5.465225 3.404232 1.219869 23 O 3.506200 3.069350 4.599760 1.398532 1.398885 21 22 23 21 O 0.000000 22 O 4.417560 0.000000 23 O 2.218538 2.219395 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.342951 -0.671944 -0.661176 2 6 0 -1.123013 -1.289367 -0.033517 3 6 0 -1.123143 1.289260 -0.033154 4 6 0 -2.343013 0.671866 -0.661052 5 1 0 -3.132612 -1.317277 -1.054637 6 1 0 -3.132763 1.317187 -1.054334 7 6 0 0.087924 -0.774759 -0.825146 8 1 0 0.057292 -1.180536 -1.869844 9 6 0 0.087790 0.775131 -0.825064 10 1 0 0.056902 1.181187 -1.869695 11 1 0 -1.151358 2.406982 -0.047009 12 1 0 -1.151009 -2.407068 -0.047893 13 6 0 -1.028934 0.762373 1.405776 14 1 0 -0.093081 1.153100 1.882723 15 1 0 -1.897111 1.151669 1.995018 16 6 0 -1.029283 -0.762897 1.405622 17 1 0 -0.094077 -1.154267 1.883267 18 1 0 -1.898160 -1.151855 1.994077 19 6 0 1.411731 -1.143085 -0.196879 20 6 0 1.411777 1.143225 -0.196729 21 8 0 1.950577 -2.208560 0.053453 22 8 0 1.949903 2.208999 0.053521 23 8 0 2.147353 -0.000182 0.132555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962005 0.9028042 0.6741525 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3437825201 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.159907676355 A.U. after 12 cycles Convg = 0.5571D-08 -V/T = 0.9966 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 0.000170866 -0.000295367 0.000025648 2 6 -0.000084136 -0.000086478 0.000278517 3 6 -0.000173346 0.000090765 0.000236364 4 6 -0.000062098 0.000344307 -0.000021173 5 1 -0.000118903 0.000035683 -0.000057058 6 1 -0.000057816 -0.000114509 -0.000036536 7 6 0.000117814 0.000357386 -0.000369685 8 1 -0.000029002 -0.000017165 0.000086388 9 6 0.000489853 -0.000299381 -0.000236742 10 1 -0.000018059 0.000009737 0.000121556 11 1 0.000021466 0.000012120 -0.000017265 12 1 0.000028739 -0.000006245 -0.000000383 13 6 0.000021547 0.000095745 -0.000070840 14 1 -0.000011302 -0.000015680 0.000017222 15 1 -0.000002989 -0.000011173 0.000004177 16 6 0.000074558 -0.000092364 -0.000050626 17 1 -0.000013973 0.000012717 -0.000008178 18 1 -0.000005999 0.000008223 0.000010305 19 6 0.000046536 0.000093108 0.000179753 20 6 0.000078540 -0.000227102 0.000198153 21 8 -0.000109425 -0.000019684 -0.000075418 22 8 0.000073065 -0.000061342 -0.000009155 23 8 -0.000435936 0.000186700 -0.000205027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489853 RMS 0.000153190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000443259 RMS 0.000065071 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.51D-04 DEPred=-1.55D-04 R= 9.76D-01 SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.0182D+00 3.3172D-01 Trust test= 9.76D-01 RLast= 1.11D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00398 0.00614 0.00639 0.00652 0.01088 Eigenvalues --- 0.01168 0.01717 0.02087 0.02504 0.03358 Eigenvalues --- 0.03382 0.03860 0.04422 0.04574 0.04677 Eigenvalues --- 0.05061 0.05078 0.05165 0.05237 0.05479 Eigenvalues --- 0.05623 0.06230 0.07727 0.07928 0.08031 Eigenvalues --- 0.08102 0.08327 0.09073 0.09263 0.10609 Eigenvalues --- 0.11970 0.15311 0.15765 0.16005 0.19121 Eigenvalues --- 0.21461 0.22861 0.24467 0.25177 0.25301 Eigenvalues --- 0.26418 0.26859 0.27386 0.27496 0.27807 Eigenvalues --- 0.29205 0.29411 0.29714 0.31150 0.31452 Eigenvalues --- 0.31462 0.31517 0.31567 0.31581 0.31582 Eigenvalues --- 0.31582 0.31589 0.31592 0.32642 0.39158 Eigenvalues --- 0.63416 1.11403 1.14926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.31015212D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93849 0.03135 0.03017 Iteration 1 RMS(Cart)= 0.00057984 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84303 0.00004 -0.00003 0.00010 0.00007 2.84309 R2 2.53943 0.00022 0.00037 -0.00031 0.00006 2.53949 R3 2.06563 0.00004 0.00000 0.00007 0.00008 2.06571 R4 2.90174 0.00021 0.00013 0.00057 0.00070 2.90244 R5 2.11299 0.00002 -0.00001 0.00003 0.00002 2.11300 R6 2.90125 -0.00005 0.00008 -0.00032 -0.00024 2.90101 R7 2.84309 0.00002 0.00000 -0.00006 -0.00006 2.84303 R8 2.90171 0.00022 0.00015 0.00065 0.00080 2.90250 R9 2.11302 0.00001 0.00000 -0.00002 -0.00002 2.11300 R10 2.90121 -0.00003 0.00008 -0.00028 -0.00020 2.90101 R11 2.06562 0.00004 0.00000 0.00008 0.00008 2.06570 R12 2.11867 -0.00007 0.00001 -0.00031 -0.00030 2.11838 R13 2.92887 -0.00025 -0.00004 -0.00089 -0.00093 2.92794 R14 2.85520 -0.00013 -0.00001 -0.00019 -0.00020 2.85500 R15 2.11876 -0.00011 0.00001 -0.00044 -0.00043 2.11833 R16 2.85545 -0.00015 0.00001 -0.00035 -0.00033 2.85512 R17 2.11781 -0.00001 0.00001 -0.00006 -0.00005 2.11776 R18 2.11488 0.00000 0.00002 0.00000 0.00002 2.11490 R19 2.88234 0.00008 -0.00001 0.00025 0.00024 2.88258 R20 2.11778 -0.00002 0.00001 -0.00007 -0.00006 2.11772 R21 2.11490 0.00001 0.00002 0.00001 0.00003 2.11494 R22 2.30536 -0.00009 0.00017 -0.00042 -0.00025 2.30511 R23 2.64284 -0.00008 -0.00020 0.00013 -0.00007 2.64277 R24 2.30522 -0.00005 0.00012 -0.00004 0.00008 2.30530 R25 2.64351 -0.00044 -0.00037 -0.00098 -0.00135 2.64216 A1 1.99368 -0.00004 -0.00004 0.00002 -0.00002 1.99366 A2 2.08711 0.00015 -0.00005 0.00103 0.00098 2.08809 A3 2.20232 -0.00012 0.00009 -0.00105 -0.00096 2.20137 A4 1.86173 -0.00003 0.00004 -0.00026 -0.00022 1.86151 A5 1.96553 0.00000 -0.00009 0.00026 0.00018 1.96571 A6 1.87533 0.00004 -0.00008 0.00038 0.00030 1.87563 A7 1.92636 0.00002 0.00001 -0.00025 -0.00024 1.92612 A8 1.89673 -0.00004 0.00005 -0.00021 -0.00016 1.89656 A9 1.93517 0.00000 0.00007 0.00006 0.00013 1.93530 A10 1.86166 -0.00002 0.00005 -0.00012 -0.00007 1.86159 A11 1.96554 0.00000 -0.00008 0.00019 0.00010 1.96565 A12 1.87558 0.00003 -0.00007 0.00016 0.00008 1.87566 A13 1.92645 0.00002 0.00003 -0.00030 -0.00027 1.92617 A14 1.89660 -0.00004 0.00003 -0.00014 -0.00011 1.89649 A15 1.93501 0.00001 0.00005 0.00021 0.00026 1.93527 A16 1.99365 -0.00002 -0.00004 0.00006 0.00002 1.99367 A17 2.20232 -0.00012 0.00008 -0.00103 -0.00095 2.20137 A18 2.08714 0.00014 -0.00004 0.00098 0.00094 2.08808 A19 1.91510 -0.00001 0.00004 -0.00035 -0.00030 1.91480 A20 1.91244 0.00005 0.00002 0.00003 0.00005 1.91249 A21 1.97674 -0.00007 -0.00010 -0.00091 -0.00101 1.97572 A22 1.94118 0.00002 0.00010 0.00079 0.00089 1.94207 A23 1.89988 0.00005 0.00004 0.00055 0.00060 1.90047 A24 1.81711 -0.00003 -0.00011 -0.00006 -0.00018 1.81694 A25 1.91232 0.00003 0.00001 0.00011 0.00012 1.91244 A26 1.91508 0.00000 0.00001 -0.00028 -0.00027 1.91481 A27 1.97684 -0.00008 -0.00011 -0.00106 -0.00117 1.97566 A28 1.94133 0.00001 0.00008 0.00069 0.00077 1.94210 A29 1.81682 0.00002 -0.00001 0.00024 0.00023 1.81705 A30 1.90006 0.00003 0.00002 0.00035 0.00037 1.90043 A31 1.90760 0.00001 0.00004 0.00022 0.00026 1.90785 A32 1.90339 0.00000 0.00005 -0.00004 0.00001 1.90339 A33 1.92099 0.00001 0.00002 -0.00006 -0.00004 1.92095 A34 1.87806 0.00000 0.00002 -0.00001 0.00001 1.87807 A35 1.92717 -0.00002 -0.00004 -0.00004 -0.00008 1.92709 A36 1.92594 0.00000 -0.00007 -0.00007 -0.00014 1.92580 A37 1.92093 0.00002 0.00002 0.00000 0.00003 1.92096 A38 1.90786 0.00000 0.00004 0.00002 0.00006 1.90792 A39 1.90318 0.00000 0.00004 0.00007 0.00011 1.90330 A40 1.92729 -0.00003 -0.00004 -0.00014 -0.00018 1.92711 A41 1.92588 0.00000 -0.00008 0.00000 -0.00008 1.92580 A42 1.87801 0.00000 0.00001 0.00006 0.00007 1.87807 A43 2.32573 -0.00008 -0.00001 -0.00044 -0.00043 2.32529 A44 1.93862 -0.00006 0.00005 -0.00023 -0.00017 1.93845 A45 2.01870 0.00014 -0.00010 0.00067 0.00059 2.01929 A46 2.32494 0.00008 0.00002 0.00026 0.00029 2.32523 A47 1.93853 0.00001 0.00001 -0.00007 -0.00005 1.93848 A48 2.01958 -0.00009 -0.00006 -0.00020 -0.00025 2.01933 A49 1.91339 0.00006 0.00007 0.00011 0.00018 1.91357 D1 -1.02595 0.00001 0.00004 -0.00037 -0.00033 -1.02628 D2 3.14146 0.00000 0.00005 -0.00004 0.00001 3.14146 D3 1.00543 -0.00003 0.00008 -0.00056 -0.00048 1.00495 D4 2.12775 0.00002 -0.00003 -0.00008 -0.00011 2.12764 D5 0.01197 0.00000 -0.00002 0.00025 0.00023 0.01220 D6 -2.12406 -0.00003 0.00001 -0.00026 -0.00026 -2.12431 D7 -0.00008 0.00001 -0.00003 0.00044 0.00041 0.00033 D8 -3.12847 0.00000 -0.00007 -0.00007 -0.00013 -3.12861 D9 3.12846 0.00001 0.00004 0.00014 0.00019 3.12865 D10 0.00007 0.00000 0.00001 -0.00037 -0.00036 -0.00028 D11 -1.16110 -0.00001 -0.00012 -0.00072 -0.00084 -1.16194 D12 0.97496 0.00003 0.00005 0.00006 0.00011 0.97507 D13 2.99526 -0.00002 -0.00014 -0.00055 -0.00069 2.99457 D14 0.97943 -0.00001 -0.00019 -0.00071 -0.00090 0.97853 D15 3.11549 0.00003 -0.00003 0.00007 0.00004 3.11553 D16 -1.14740 -0.00002 -0.00021 -0.00054 -0.00075 -1.14815 D17 3.10502 -0.00002 -0.00007 -0.00093 -0.00100 3.10403 D18 -1.04210 0.00002 0.00009 -0.00015 -0.00005 -1.04215 D19 0.97820 -0.00003 -0.00009 -0.00076 -0.00085 0.97735 D20 -0.96124 0.00000 -0.00009 0.00042 0.00033 -0.96091 D21 -3.08083 0.00002 -0.00009 0.00058 0.00050 -3.08033 D22 1.15361 0.00001 -0.00015 0.00047 0.00032 1.15393 D23 1.04699 -0.00003 -0.00006 0.00021 0.00015 1.04714 D24 -1.07259 -0.00001 -0.00006 0.00037 0.00032 -1.07228 D25 -3.12133 -0.00002 -0.00012 0.00026 0.00014 -3.12119 D26 -3.11598 -0.00003 0.00003 -0.00020 -0.00017 -3.11615 D27 1.04762 -0.00001 0.00003 -0.00004 -0.00001 1.04761 D28 -1.00112 -0.00002 -0.00003 -0.00016 -0.00019 -1.00131 D29 1.02620 -0.00002 -0.00002 -0.00032 -0.00034 1.02586 D30 -2.12765 -0.00001 0.00002 0.00014 0.00015 -2.12749 D31 -3.14113 -0.00002 0.00000 -0.00067 -0.00067 3.14139 D32 -0.01179 -0.00001 0.00003 -0.00021 -0.00017 -0.01196 D33 -1.00512 0.00002 -0.00004 -0.00018 -0.00022 -1.00534 D34 2.12422 0.00003 0.00000 0.00028 0.00028 2.12450 D35 -0.97524 -0.00002 0.00003 -0.00001 0.00002 -0.97522 D36 1.16091 0.00001 0.00014 0.00075 0.00088 1.16180 D37 -2.99516 -0.00002 0.00009 0.00026 0.00035 -2.99480 D38 -3.11580 -0.00001 0.00008 0.00002 0.00010 -3.11569 D39 -0.97964 0.00002 0.00019 0.00077 0.00096 -0.97868 D40 1.14747 -0.00001 0.00015 0.00029 0.00044 1.14791 D41 1.04201 -0.00001 -0.00002 0.00004 0.00003 1.04203 D42 -3.10502 0.00002 0.00009 0.00080 0.00089 -3.10413 D43 -0.97791 -0.00001 0.00005 0.00031 0.00036 -0.97755 D44 3.07977 -0.00001 0.00006 0.00006 0.00012 3.07990 D45 -1.15464 -0.00001 0.00013 0.00015 0.00028 -1.15436 D46 0.96046 0.00000 0.00008 0.00000 0.00009 0.96054 D47 1.07155 0.00001 0.00003 0.00019 0.00022 1.07177 D48 3.12032 0.00002 0.00010 0.00028 0.00038 3.12070 D49 -1.04777 0.00003 0.00005 0.00014 0.00019 -1.04758 D50 -1.04860 0.00001 -0.00006 0.00053 0.00047 -1.04813 D51 1.00017 0.00002 0.00001 0.00062 0.00063 1.00080 D52 3.11527 0.00003 -0.00004 0.00047 0.00044 3.11571 D53 0.00017 -0.00001 -0.00005 0.00003 -0.00002 0.00015 D54 -2.12026 -0.00003 -0.00012 -0.00014 -0.00026 -2.12053 D55 2.11952 -0.00007 -0.00017 -0.00103 -0.00120 2.11832 D56 2.12061 0.00002 0.00008 0.00013 0.00022 2.12083 D57 0.00018 0.00000 0.00002 -0.00004 -0.00003 0.00015 D58 -2.04323 -0.00005 -0.00004 -0.00092 -0.00097 -2.04419 D59 -2.11930 0.00007 0.00012 0.00113 0.00125 -2.11805 D60 2.04346 0.00005 0.00005 0.00095 0.00100 2.04446 D61 0.00005 0.00000 -0.00001 0.00007 0.00006 0.00012 D62 1.07088 0.00001 0.00130 0.00040 0.00170 1.07258 D63 -2.08983 -0.00001 0.00071 0.00004 0.00075 -2.08908 D64 -1.06444 0.00003 0.00129 0.00105 0.00234 -1.06210 D65 2.05803 0.00002 0.00069 0.00070 0.00139 2.05943 D66 -3.13619 0.00001 0.00121 -0.00009 0.00112 -3.13507 D67 -0.01372 -0.00001 0.00062 -0.00045 0.00017 -0.01354 D68 -1.07106 0.00000 -0.00125 -0.00027 -0.00152 -1.07258 D69 2.08945 0.00002 -0.00066 0.00006 -0.00060 2.08886 D70 3.13629 -0.00001 -0.00121 0.00000 -0.00120 3.13509 D71 0.01362 0.00001 -0.00061 0.00033 -0.00028 0.01334 D72 1.06443 -0.00004 -0.00130 -0.00110 -0.00240 1.06204 D73 -2.05824 -0.00002 -0.00070 -0.00077 -0.00147 -2.05971 D74 0.00050 0.00000 0.00000 -0.00018 -0.00018 0.00032 D75 2.10845 0.00000 0.00004 -0.00025 -0.00021 2.10824 D76 -2.10072 -0.00001 -0.00002 -0.00027 -0.00029 -2.10101 D77 -2.10709 0.00000 -0.00003 -0.00039 -0.00042 -2.10751 D78 0.00086 -0.00001 0.00001 -0.00045 -0.00045 0.00042 D79 2.07488 -0.00002 -0.00005 -0.00048 -0.00053 2.07435 D80 2.10206 0.00001 0.00002 -0.00031 -0.00029 2.10176 D81 -2.07318 0.00001 0.00006 -0.00038 -0.00032 -2.07350 D82 0.00084 0.00000 0.00000 -0.00040 -0.00040 0.00044 D83 0.02302 0.00002 -0.00103 0.00068 -0.00035 0.02267 D84 -3.13402 0.00000 -0.00151 0.00038 -0.00113 -3.13515 D85 -0.02299 -0.00002 0.00103 -0.00063 0.00040 -0.02259 D86 3.13391 0.00000 0.00151 -0.00037 0.00114 3.13505 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.002875 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-1.559987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498898 0.071076 0.037409 2 6 0 0.869170 0.035219 0.662407 3 6 0 -0.066716 2.410532 0.299841 4 6 0 -0.986709 1.308950 -0.151317 5 1 0 -1.005916 -0.865794 -0.207803 6 1 0 -1.961531 1.559467 -0.577784 7 6 0 1.801530 0.818360 -0.273753 8 1 0 1.908425 0.270481 -1.245882 9 6 0 1.239158 2.245546 -0.491727 10 1 0 1.050665 2.446884 -1.578240 11 1 0 -0.498482 3.427946 0.130396 12 1 0 1.248788 -1.006501 0.807238 13 6 0 0.229354 2.182761 1.788849 14 1 0 0.965076 2.950748 2.142140 15 1 0 -0.713916 2.323002 2.374585 16 6 0 0.782722 0.777555 2.003360 17 1 0 1.801854 0.825319 2.466978 18 1 0 0.121441 0.200917 2.698161 19 6 0 3.175243 1.049342 0.311124 20 6 0 2.345653 3.154885 -0.010608 21 8 0 4.066754 0.298922 0.671699 22 8 0 2.463485 4.367578 0.050028 23 8 0 3.448918 2.415887 0.427075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504500 0.000000 3 C 2.393472 2.578653 0.000000 4 C 1.343841 2.393496 1.504464 0.000000 5 H 1.093125 2.255004 3.445884 2.175562 0.000000 6 H 2.175561 3.445907 2.254963 1.093120 2.632865 7 C 2.438693 1.535904 2.520787 2.833715 3.274519 8 H 2.735289 2.185627 3.297008 3.264704 3.295772 9 C 2.833574 2.520805 1.535939 2.438765 3.847259 10 H 3.264342 3.296903 2.185647 2.735305 4.132972 11 H 3.358158 3.696499 1.118152 2.192686 4.336828 12 H 2.192764 1.118153 3.696501 3.358212 2.476650 13 C 2.838505 2.508021 1.535148 2.450836 3.847883 14 H 3.855596 3.270949 2.179562 3.430000 4.896226 15 H 3.252660 3.266752 2.175108 2.735489 4.113686 16 C 2.450842 1.535151 2.508014 2.838291 3.284672 17 H 3.430036 2.179594 3.271229 3.855573 4.230590 18 H 2.735193 2.175051 3.266457 3.251962 3.294455 19 C 3.811986 2.543583 3.516144 4.195603 4.628080 20 C 4.195672 3.516428 2.543613 3.812074 5.238107 21 O 4.615130 3.208453 4.656474 5.218716 5.278454 22 O 5.218794 4.656842 3.208481 4.615147 6.284219 23 O 4.608170 3.518246 3.517940 4.608105 5.569385 6 7 8 9 10 6 H 0.000000 7 C 3.847376 0.000000 8 H 4.133328 1.120996 0.000000 9 C 3.274526 1.549398 2.217555 0.000000 10 H 3.295716 2.217560 2.362825 1.120972 0.000000 11 H 2.476539 3.501904 4.202015 2.191917 2.506347 12 H 4.336891 2.191845 2.506214 3.501887 4.201860 13 C 3.284725 2.930470 3.960516 2.494930 3.475860 14 H 4.230682 3.329155 4.421813 2.740381 3.755320 15 H 3.294846 3.950331 4.919075 3.469329 4.330580 16 C 3.847676 2.494970 3.475903 2.930663 3.960594 17 H 4.896183 2.740740 3.755600 3.329806 4.422392 18 H 4.112936 3.469324 4.330546 3.950340 4.918885 19 C 5.238018 1.510802 2.153072 2.413275 3.168068 20 C 4.628054 2.413434 3.168100 1.510862 2.153075 21 O 6.284139 2.508972 2.887267 3.624666 4.332755 22 O 5.278295 3.624910 4.332860 2.509083 2.887280 23 O 5.569215 2.399404 3.126446 2.399219 3.126319 11 12 13 14 15 11 H 0.000000 12 H 4.814082 0.000000 13 C 2.197884 3.489154 0.000000 14 H 2.533146 4.185961 1.120671 0.000000 15 H 2.510717 4.170656 1.119157 1.807515 0.000000 16 C 3.489133 2.197904 1.525397 2.185241 2.183149 17 H 4.186267 2.533018 2.185238 2.307198 2.929282 18 H 4.170304 2.510848 2.183163 2.929581 2.303425 19 C 4.380260 2.860743 3.485193 3.442790 4.583191 20 C 2.860690 4.380539 2.943093 2.565539 3.967637 21 O 5.561041 3.108607 4.418429 4.337601 5.463655 22 O 3.108475 5.561437 3.576068 2.937613 4.436185 23 O 4.085860 4.086298 3.503480 3.065452 4.596805 16 17 18 19 20 16 C 0.000000 17 H 1.120648 0.000000 18 H 1.119176 1.807515 0.000000 19 C 2.943074 2.565948 3.967805 0.000000 20 C 3.485759 3.443985 4.583719 2.285835 0.000000 21 O 3.575930 2.937668 4.436401 1.219810 3.403565 22 O 4.419132 4.339009 5.464324 3.403742 1.219912 23 O 3.503912 3.066583 4.597393 1.398494 1.398170 21 22 23 21 O 0.000000 22 O 4.417115 0.000000 23 O 2.218806 2.218635 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.343159 -0.671448 -0.660588 2 6 0 -1.123137 -1.289208 -0.033339 3 6 0 -1.122613 1.289445 -0.032993 4 6 0 -2.342976 0.672393 -0.660188 5 1 0 -3.133708 -1.315735 -1.054096 6 1 0 -3.133231 1.317130 -1.053535 7 6 0 0.087735 -0.774721 -0.825863 8 1 0 0.056636 -1.181363 -1.870041 9 6 0 0.088009 0.774676 -0.825783 10 1 0 0.056897 1.181463 -1.869878 11 1 0 -1.150230 2.407166 -0.047168 12 1 0 -1.151139 -2.406916 -0.047843 13 6 0 -1.027610 0.762608 1.405791 14 1 0 -0.091515 1.153087 1.882401 15 1 0 -1.895487 1.151878 1.995513 16 6 0 -1.028192 -0.762788 1.405603 17 1 0 -0.092620 -1.154111 1.882493 18 1 0 -1.896637 -1.151546 1.994861 19 6 0 1.410986 -1.143113 -0.196723 20 6 0 1.411479 1.142722 -0.196755 21 8 0 1.949508 -2.208761 0.052925 22 8 0 1.950266 2.208354 0.052890 23 8 0 2.146212 -0.000151 0.133225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963572 0.9031561 0.6743999 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3814848385 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.159909115047 A.U. after 10 cycles Convg = 0.6511D-08 -V/T = 0.9966 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 0.000161689 -0.000265145 0.000090515 2 6 -0.000093117 -0.000081871 0.000064125 3 6 -0.000119208 0.000030153 0.000069546 4 6 -0.000038407 0.000298979 -0.000064024 5 1 -0.000022858 0.000008294 -0.000019819 6 1 -0.000018511 -0.000027627 -0.000006314 7 6 -0.000049335 0.000077849 -0.000103889 8 1 -0.000008611 -0.000007977 0.000003397 9 6 -0.000021006 -0.000073176 -0.000072054 10 1 -0.000016863 -0.000001300 -0.000009792 11 1 0.000017046 0.000007226 -0.000002881 12 1 0.000007764 0.000004569 0.000000172 13 6 0.000010422 0.000004350 -0.000024629 14 1 -0.000005214 -0.000000831 0.000011287 15 1 0.000000151 -0.000004033 0.000003070 16 6 -0.000003056 -0.000014028 -0.000027955 17 1 0.000005525 0.000000858 0.000011120 18 1 0.000003367 0.000010709 0.000001076 19 6 0.000011890 0.000031538 -0.000025575 20 6 -0.000116588 0.000191475 -0.000049232 21 8 0.000117872 -0.000102444 0.000064528 22 8 -0.000024538 0.000019624 -0.000001886 23 8 0.000201585 -0.000107193 0.000089213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298979 RMS 0.000077898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000251801 RMS 0.000037680 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.44D-06 DEPred=-1.56D-06 R= 9.22D-01 SS= 1.41D+00 RLast= 7.62D-03 DXNew= 2.0182D+00 2.2849D-02 Trust test= 9.22D-01 RLast= 7.62D-03 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00398 0.00613 0.00639 0.00653 0.01116 Eigenvalues --- 0.01178 0.01717 0.02099 0.02620 0.03330 Eigenvalues --- 0.03378 0.03858 0.04421 0.04523 0.04575 Eigenvalues --- 0.05073 0.05083 0.05159 0.05221 0.05284 Eigenvalues --- 0.05621 0.06169 0.07727 0.07928 0.07930 Eigenvalues --- 0.08102 0.08318 0.08813 0.09086 0.10635 Eigenvalues --- 0.11931 0.13488 0.15780 0.16005 0.19121 Eigenvalues --- 0.21126 0.22593 0.24474 0.25257 0.25464 Eigenvalues --- 0.26601 0.26872 0.27296 0.27504 0.27810 Eigenvalues --- 0.28325 0.29712 0.31120 0.31429 0.31461 Eigenvalues --- 0.31506 0.31558 0.31572 0.31582 0.31582 Eigenvalues --- 0.31585 0.31590 0.31926 0.38703 0.44691 Eigenvalues --- 0.61677 1.13193 1.16237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-3.94009474D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90131 0.08394 0.00780 0.00695 Iteration 1 RMS(Cart)= 0.00025228 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84309 -0.00006 -0.00002 -0.00011 -0.00013 2.84297 R2 2.53949 0.00024 0.00008 0.00072 0.00080 2.54030 R3 2.06571 0.00001 -0.00001 0.00008 0.00007 2.06578 R4 2.90244 0.00010 -0.00004 0.00056 0.00052 2.90296 R5 2.11300 0.00000 0.00000 0.00001 0.00001 2.11301 R6 2.90101 0.00000 0.00004 -0.00018 -0.00013 2.90088 R7 2.84303 -0.00004 0.00001 -0.00010 -0.00010 2.84293 R8 2.90250 0.00007 -0.00004 0.00049 0.00045 2.90295 R9 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 R10 2.90101 0.00000 0.00004 -0.00012 -0.00008 2.90093 R11 2.06570 0.00001 -0.00001 0.00009 0.00009 2.06578 R12 2.11838 0.00000 0.00003 -0.00011 -0.00008 2.11830 R13 2.92794 0.00005 0.00008 -0.00028 -0.00020 2.92774 R14 2.85500 0.00014 0.00002 0.00036 0.00038 2.85538 R15 2.11833 0.00001 0.00004 -0.00013 -0.00008 2.11824 R16 2.85512 0.00009 0.00004 0.00014 0.00018 2.85530 R17 2.11776 0.00000 0.00001 -0.00002 -0.00002 2.11774 R18 2.11490 0.00000 0.00000 0.00001 0.00001 2.11491 R19 2.88258 0.00004 -0.00003 0.00013 0.00010 2.88268 R20 2.11772 0.00001 0.00001 0.00000 0.00001 2.11773 R21 2.11494 -0.00001 0.00000 -0.00001 -0.00001 2.11493 R22 2.30511 0.00017 0.00006 0.00008 0.00014 2.30525 R23 2.64277 0.00004 -0.00004 0.00008 0.00004 2.64281 R24 2.30530 0.00002 0.00002 -0.00015 -0.00012 2.30518 R25 2.64216 0.00025 0.00005 0.00070 0.00075 2.64291 A1 1.99366 -0.00001 -0.00001 0.00001 0.00000 1.99366 A2 2.08809 0.00003 -0.00011 0.00065 0.00054 2.08862 A3 2.20137 -0.00003 0.00012 -0.00065 -0.00054 2.20083 A4 1.86151 0.00000 0.00003 -0.00029 -0.00026 1.86125 A5 1.96571 -0.00001 -0.00004 0.00023 0.00019 1.96590 A6 1.87563 0.00000 -0.00005 0.00010 0.00005 1.87568 A7 1.92612 0.00000 0.00003 -0.00005 -0.00002 1.92610 A8 1.89656 -0.00002 0.00003 -0.00007 -0.00004 1.89652 A9 1.93530 0.00002 0.00000 0.00006 0.00006 1.93536 A10 1.86159 -0.00001 0.00002 -0.00046 -0.00044 1.86115 A11 1.96565 0.00000 -0.00003 0.00027 0.00024 1.96588 A12 1.87566 0.00001 -0.00003 0.00015 0.00012 1.87578 A13 1.92617 0.00000 0.00003 -0.00012 -0.00008 1.92609 A14 1.89649 -0.00002 0.00002 -0.00001 0.00001 1.89650 A15 1.93527 0.00002 -0.00001 0.00014 0.00013 1.93540 A16 1.99367 -0.00001 -0.00001 0.00003 0.00002 1.99368 A17 2.20137 -0.00003 0.00011 -0.00067 -0.00055 2.20082 A18 2.08808 0.00004 -0.00010 0.00063 0.00053 2.08861 A19 1.91480 0.00000 0.00004 -0.00029 -0.00025 1.91455 A20 1.91249 0.00000 0.00000 0.00010 0.00010 1.91259 A21 1.97572 -0.00003 0.00008 -0.00040 -0.00032 1.97540 A22 1.94207 0.00000 -0.00006 0.00029 0.00022 1.94229 A23 1.90047 -0.00001 -0.00005 0.00017 0.00012 1.90060 A24 1.81694 0.00003 -0.00001 0.00017 0.00016 1.81709 A25 1.91244 0.00002 -0.00001 0.00014 0.00013 1.91257 A26 1.91481 0.00000 0.00003 -0.00026 -0.00023 1.91457 A27 1.97566 -0.00002 0.00009 -0.00039 -0.00030 1.97537 A28 1.94210 0.00000 -0.00006 0.00026 0.00020 1.94231 A29 1.81705 0.00000 -0.00002 0.00007 0.00005 1.81710 A30 1.90043 0.00001 -0.00003 0.00020 0.00017 1.90060 A31 1.90785 0.00000 -0.00002 0.00017 0.00016 1.90801 A32 1.90339 0.00000 0.00001 -0.00005 -0.00004 1.90335 A33 1.92095 0.00002 0.00001 0.00014 0.00015 1.92110 A34 1.87807 0.00000 0.00000 -0.00008 -0.00008 1.87799 A35 1.92709 -0.00001 0.00000 -0.00004 -0.00004 1.92705 A36 1.92580 0.00000 0.00000 -0.00014 -0.00014 1.92566 A37 1.92096 0.00002 0.00000 0.00012 0.00012 1.92108 A38 1.90792 0.00000 0.00000 0.00011 0.00011 1.90803 A39 1.90330 0.00000 0.00000 0.00001 0.00001 1.90331 A40 1.92711 -0.00001 0.00001 -0.00006 -0.00005 1.92706 A41 1.92580 -0.00001 -0.00001 -0.00013 -0.00014 1.92566 A42 1.87807 0.00000 0.00000 -0.00005 -0.00005 1.87802 A43 2.32529 0.00000 0.00004 -0.00016 -0.00011 2.32518 A44 1.93845 0.00000 0.00003 -0.00007 -0.00004 1.93841 A45 2.01929 0.00000 -0.00008 0.00024 0.00016 2.01945 A46 2.32523 -0.00002 -0.00002 0.00002 0.00000 2.32523 A47 1.93848 -0.00001 0.00001 -0.00008 -0.00007 1.93842 A48 2.01933 0.00004 0.00001 0.00006 0.00007 2.01940 A49 1.91357 -0.00002 0.00000 -0.00009 -0.00009 1.91348 D1 -1.02628 0.00000 0.00004 0.00028 0.00032 -1.02596 D2 3.14146 0.00000 0.00001 0.00039 0.00040 -3.14132 D3 1.00495 -0.00001 0.00007 0.00010 0.00017 1.00512 D4 2.12764 0.00000 0.00000 -0.00005 -0.00005 2.12759 D5 0.01220 0.00000 -0.00003 0.00006 0.00004 0.01224 D6 -2.12431 -0.00002 0.00003 -0.00022 -0.00020 -2.12451 D7 0.00033 -0.00001 -0.00005 -0.00056 -0.00060 -0.00027 D8 -3.12861 0.00000 0.00000 0.00023 0.00023 -3.12838 D9 3.12865 0.00000 -0.00001 -0.00019 -0.00020 3.12846 D10 -0.00028 0.00001 0.00004 0.00060 0.00063 0.00035 D11 -1.16194 0.00001 0.00005 -0.00005 0.00000 -1.16194 D12 0.97507 0.00001 0.00000 0.00018 0.00018 0.97525 D13 2.99457 0.00003 0.00003 0.00021 0.00024 2.99481 D14 0.97853 0.00000 0.00004 0.00002 0.00006 0.97859 D15 3.11553 0.00000 -0.00001 0.00025 0.00024 3.11577 D16 -1.14815 0.00003 0.00002 0.00028 0.00030 -1.14785 D17 3.10403 0.00001 0.00008 0.00002 0.00010 3.10412 D18 -1.04215 0.00001 0.00003 0.00025 0.00028 -1.04188 D19 0.97735 0.00004 0.00006 0.00028 0.00034 0.97769 D20 -0.96091 0.00000 -0.00006 0.00034 0.00028 -0.96063 D21 -3.08033 0.00000 -0.00007 0.00027 0.00020 -3.08014 D22 1.15393 0.00000 -0.00007 0.00026 0.00019 1.15412 D23 1.04714 -0.00001 -0.00003 0.00002 -0.00001 1.04713 D24 -1.07228 -0.00001 -0.00004 -0.00006 -0.00010 -1.07238 D25 -3.12119 0.00000 -0.00004 -0.00006 -0.00010 -3.12130 D26 -3.11615 0.00000 0.00002 -0.00005 -0.00002 -3.11618 D27 1.04761 0.00000 0.00001 -0.00012 -0.00011 1.04750 D28 -1.00131 0.00000 0.00001 -0.00013 -0.00012 -1.00142 D29 1.02586 0.00001 0.00003 0.00048 0.00051 1.02637 D30 -2.12749 0.00000 -0.00001 -0.00026 -0.00027 -2.12776 D31 3.14139 0.00000 0.00006 0.00019 0.00025 -3.14154 D32 -0.01196 -0.00001 0.00003 -0.00055 -0.00053 -0.01249 D33 -1.00534 0.00003 0.00001 0.00064 0.00065 -1.00469 D34 2.12450 0.00002 -0.00003 -0.00010 -0.00013 2.12437 D35 -0.97522 -0.00002 0.00000 -0.00010 -0.00010 -0.97532 D36 1.16180 0.00000 -0.00005 0.00015 0.00009 1.16189 D37 -2.99480 -0.00001 -0.00001 -0.00005 -0.00006 -2.99487 D38 -3.11569 -0.00001 0.00001 -0.00007 -0.00006 -3.11575 D39 -0.97868 0.00000 -0.00005 0.00018 0.00013 -0.97855 D40 1.14791 -0.00001 -0.00001 -0.00002 -0.00002 1.14788 D41 1.04203 -0.00002 -0.00001 -0.00016 -0.00017 1.04186 D42 -3.10413 -0.00001 -0.00007 0.00008 0.00002 -3.10412 D43 -0.97755 -0.00002 -0.00002 -0.00011 -0.00014 -0.97769 D44 3.07990 -0.00001 0.00000 0.00011 0.00011 3.08001 D45 -1.15436 -0.00001 0.00000 0.00008 0.00008 -1.15428 D46 0.96054 0.00000 0.00001 -0.00004 -0.00002 0.96052 D47 1.07177 0.00001 -0.00002 0.00057 0.00055 1.07232 D48 3.12070 0.00001 -0.00001 0.00054 0.00052 3.12122 D49 -1.04758 0.00001 -0.00001 0.00042 0.00041 -1.04717 D50 -1.04813 0.00001 -0.00006 0.00063 0.00057 -1.04756 D51 1.00080 0.00001 -0.00006 0.00060 0.00054 1.00134 D52 3.11571 0.00001 -0.00005 0.00048 0.00043 3.11614 D53 0.00015 0.00001 -0.00001 -0.00014 -0.00015 0.00000 D54 -2.12053 0.00000 0.00000 -0.00008 -0.00008 -2.12061 D55 2.11832 -0.00001 0.00008 -0.00048 -0.00041 2.11791 D56 2.12083 0.00001 0.00000 -0.00025 -0.00025 2.12057 D57 0.00015 0.00000 0.00001 -0.00019 -0.00018 -0.00003 D58 -2.04419 -0.00001 0.00009 -0.00060 -0.00051 -2.04470 D59 -2.11805 0.00002 -0.00009 0.00018 0.00009 -2.11796 D60 2.04446 0.00001 -0.00008 0.00024 0.00016 2.04462 D61 0.00012 0.00000 -0.00001 -0.00016 -0.00017 -0.00005 D62 1.07258 -0.00001 0.00016 -0.00054 -0.00038 1.07220 D63 -2.08908 0.00000 0.00009 0.00020 0.00029 -2.08879 D64 -1.06210 0.00001 0.00010 -0.00003 0.00007 -1.06203 D65 2.05943 0.00002 0.00002 0.00072 0.00074 2.06017 D66 -3.13507 -0.00001 0.00020 -0.00053 -0.00033 -3.13540 D67 -0.01354 0.00000 0.00012 0.00021 0.00034 -0.01320 D68 -1.07258 0.00001 -0.00014 0.00037 0.00023 -1.07235 D69 2.08886 0.00001 -0.00010 0.00008 -0.00002 2.08884 D70 3.13509 0.00000 -0.00016 0.00035 0.00020 3.13528 D71 0.01334 0.00000 -0.00012 0.00006 -0.00006 0.01329 D72 1.06204 0.00000 -0.00006 -0.00008 -0.00015 1.06189 D73 -2.05971 -0.00001 -0.00002 -0.00037 -0.00040 -2.06011 D74 0.00032 0.00000 0.00002 -0.00032 -0.00030 0.00002 D75 2.10824 0.00000 0.00003 -0.00014 -0.00011 2.10813 D76 -2.10101 -0.00001 0.00002 -0.00032 -0.00030 -2.10130 D77 -2.10751 -0.00001 0.00003 -0.00060 -0.00056 -2.10807 D78 0.00042 0.00000 0.00005 -0.00042 -0.00037 0.00004 D79 2.07435 -0.00001 0.00004 -0.00060 -0.00056 2.07379 D80 2.10176 0.00000 0.00003 -0.00038 -0.00035 2.10142 D81 -2.07350 0.00001 0.00005 -0.00021 -0.00016 -2.07366 D82 0.00044 0.00000 0.00004 -0.00038 -0.00034 0.00009 D83 0.02267 0.00000 -0.00021 -0.00019 -0.00039 0.02228 D84 -3.13515 0.00001 -0.00026 0.00041 0.00015 -3.13500 D85 -0.02259 0.00000 0.00020 0.00008 0.00028 -0.02231 D86 3.13505 0.00000 0.00023 -0.00016 0.00007 3.13513 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000982 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-4.294362D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5045 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3438 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5359 -DE/DX = 0.0001 ! ! R5 R(2,12) 1.1182 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5352 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5045 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5359 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.1182 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5351 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0931 -DE/DX = 0.0 ! ! R12 R(7,8) 1.121 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5494 -DE/DX = 0.0001 ! ! R14 R(7,19) 1.5108 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.121 -DE/DX = 0.0 ! ! R16 R(9,20) 1.5109 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.1207 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1192 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5254 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1206 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1192 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2198 -DE/DX = 0.0002 ! ! R23 R(19,23) 1.3985 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2199 -DE/DX = 0.0 ! ! R25 R(20,23) 1.3982 -DE/DX = 0.0003 ! ! A1 A(2,1,4) 114.2283 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6385 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.1289 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.6567 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.6269 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.4659 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.3583 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.6651 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.8843 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.6612 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.6232 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.4674 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.3616 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.6608 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.883 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2288 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.1292 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6381 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.7098 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5778 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.2007 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.2724 -DE/DX = 0.0 ! ! A23 A(8,7,19) 108.8891 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.1027 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5747 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.7103 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.1972 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.2744 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.1095 -DE/DX = 0.0 ! ! A30 A(10,9,20) 108.8867 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.3119 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.0564 -DE/DX = 0.0 ! ! A33 A(3,13,16) 110.0624 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.6054 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.4142 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.3402 -DE/DX = 0.0 ! ! A37 A(2,16,13) 110.0628 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.3155 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.0509 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.4153 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.3401 -DE/DX = 0.0 ! ! A42 A(17,16,18) 107.6057 -DE/DX = 0.0 ! ! A43 A(7,19,21) 133.2296 -DE/DX = 0.0 ! ! A44 A(7,19,23) 111.065 -DE/DX = 0.0 ! ! A45 A(21,19,23) 115.6967 -DE/DX = 0.0 ! ! A46 A(9,20,22) 133.2256 -DE/DX = 0.0 ! ! A47 A(9,20,23) 111.0669 -DE/DX = 0.0 ! ! A48 A(22,20,23) 115.6989 -DE/DX = 0.0 ! ! A49 A(19,23,20) 109.6395 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.8016 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -180.0074 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.5794 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.9049 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.6991 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.7141 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0189 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.256 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.2586 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0163 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -66.5743 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8671 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 171.5762 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 56.0655 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.5069 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.784 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 177.8475 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -59.7111 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 55.998 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -55.0563 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.4902 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.1155 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 59.9969 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.4369 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.8313 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.5425 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 60.0237 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.3707 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.7775 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.8963 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -180.0118 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.6855 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.6015 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.7248 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8761 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 66.566 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -171.5896 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.5162 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -56.074 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.7703 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 59.7041 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -177.8538 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -56.0094 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.465 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.14 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 55.0351 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.4079 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.8029 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.022 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -60.0532 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.3418 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.517 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0085 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.4972 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 121.3706 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5144 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0087 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -117.1236 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -121.3553 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 117.139 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0068 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 61.4544 -DE/DX = 0.0 ! ! D63 D(2,7,19,23) -119.6955 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) -60.8536 -DE/DX = 0.0 ! ! D65 D(8,7,19,23) 117.9964 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) -179.6261 -DE/DX = 0.0 ! ! D67 D(9,7,19,23) -0.776 -DE/DX = 0.0 ! ! D68 D(3,9,20,22) -61.4545 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) 119.6827 -DE/DX = 0.0 ! ! D70 D(7,9,20,22) 179.6272 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 0.7644 -DE/DX = 0.0 ! ! D72 D(10,9,20,22) 60.8501 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) -118.0127 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0183 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 120.7935 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -120.3788 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -120.7514 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0238 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.8515 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 120.4221 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.8027 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.025 -DE/DX = 0.0 ! ! D83 D(7,19,23,20) 1.299 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) -179.6308 -DE/DX = 0.0 ! ! D85 D(9,20,23,19) -1.2942 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) 179.6254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498898 0.071076 0.037409 2 6 0 0.869170 0.035219 0.662407 3 6 0 -0.066716 2.410532 0.299841 4 6 0 -0.986709 1.308950 -0.151317 5 1 0 -1.005916 -0.865794 -0.207803 6 1 0 -1.961531 1.559467 -0.577784 7 6 0 1.801530 0.818360 -0.273753 8 1 0 1.908425 0.270481 -1.245882 9 6 0 1.239158 2.245546 -0.491727 10 1 0 1.050665 2.446884 -1.578240 11 1 0 -0.498482 3.427946 0.130396 12 1 0 1.248788 -1.006501 0.807238 13 6 0 0.229354 2.182761 1.788849 14 1 0 0.965076 2.950748 2.142140 15 1 0 -0.713916 2.323002 2.374585 16 6 0 0.782722 0.777555 2.003360 17 1 0 1.801854 0.825319 2.466978 18 1 0 0.121441 0.200917 2.698161 19 6 0 3.175243 1.049342 0.311124 20 6 0 2.345653 3.154885 -0.010608 21 8 0 4.066754 0.298922 0.671699 22 8 0 2.463485 4.367578 0.050028 23 8 0 3.448918 2.415887 0.427075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504500 0.000000 3 C 2.393472 2.578653 0.000000 4 C 1.343841 2.393496 1.504464 0.000000 5 H 1.093125 2.255004 3.445884 2.175562 0.000000 6 H 2.175561 3.445907 2.254963 1.093120 2.632865 7 C 2.438693 1.535904 2.520787 2.833715 3.274519 8 H 2.735289 2.185627 3.297008 3.264704 3.295772 9 C 2.833574 2.520805 1.535939 2.438765 3.847259 10 H 3.264342 3.296903 2.185647 2.735305 4.132972 11 H 3.358158 3.696499 1.118152 2.192686 4.336828 12 H 2.192764 1.118153 3.696501 3.358212 2.476650 13 C 2.838505 2.508021 1.535148 2.450836 3.847883 14 H 3.855596 3.270949 2.179562 3.430000 4.896226 15 H 3.252660 3.266752 2.175108 2.735489 4.113686 16 C 2.450842 1.535151 2.508014 2.838291 3.284672 17 H 3.430036 2.179594 3.271229 3.855573 4.230590 18 H 2.735193 2.175051 3.266457 3.251962 3.294455 19 C 3.811986 2.543583 3.516144 4.195603 4.628080 20 C 4.195672 3.516428 2.543613 3.812074 5.238107 21 O 4.615130 3.208453 4.656474 5.218716 5.278454 22 O 5.218794 4.656842 3.208481 4.615147 6.284219 23 O 4.608170 3.518246 3.517940 4.608105 5.569385 6 7 8 9 10 6 H 0.000000 7 C 3.847376 0.000000 8 H 4.133328 1.120996 0.000000 9 C 3.274526 1.549398 2.217555 0.000000 10 H 3.295716 2.217560 2.362825 1.120972 0.000000 11 H 2.476539 3.501904 4.202015 2.191917 2.506347 12 H 4.336891 2.191845 2.506214 3.501887 4.201860 13 C 3.284725 2.930470 3.960516 2.494930 3.475860 14 H 4.230682 3.329155 4.421813 2.740381 3.755320 15 H 3.294846 3.950331 4.919075 3.469329 4.330580 16 C 3.847676 2.494970 3.475903 2.930663 3.960594 17 H 4.896183 2.740740 3.755600 3.329806 4.422392 18 H 4.112936 3.469324 4.330546 3.950340 4.918885 19 C 5.238018 1.510802 2.153072 2.413275 3.168068 20 C 4.628054 2.413434 3.168100 1.510862 2.153075 21 O 6.284139 2.508972 2.887267 3.624666 4.332755 22 O 5.278295 3.624910 4.332860 2.509083 2.887280 23 O 5.569215 2.399404 3.126446 2.399219 3.126319 11 12 13 14 15 11 H 0.000000 12 H 4.814082 0.000000 13 C 2.197884 3.489154 0.000000 14 H 2.533146 4.185961 1.120671 0.000000 15 H 2.510717 4.170656 1.119157 1.807515 0.000000 16 C 3.489133 2.197904 1.525397 2.185241 2.183149 17 H 4.186267 2.533018 2.185238 2.307198 2.929282 18 H 4.170304 2.510848 2.183163 2.929581 2.303425 19 C 4.380260 2.860743 3.485193 3.442790 4.583191 20 C 2.860690 4.380539 2.943093 2.565539 3.967637 21 O 5.561041 3.108607 4.418429 4.337601 5.463655 22 O 3.108475 5.561437 3.576068 2.937613 4.436185 23 O 4.085860 4.086298 3.503480 3.065452 4.596805 16 17 18 19 20 16 C 0.000000 17 H 1.120648 0.000000 18 H 1.119176 1.807515 0.000000 19 C 2.943074 2.565948 3.967805 0.000000 20 C 3.485759 3.443985 4.583719 2.285835 0.000000 21 O 3.575930 2.937668 4.436401 1.219810 3.403565 22 O 4.419132 4.339009 5.464324 3.403742 1.219912 23 O 3.503912 3.066583 4.597393 1.398494 1.398170 21 22 23 21 O 0.000000 22 O 4.417115 0.000000 23 O 2.218806 2.218635 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.343159 -0.671448 -0.660588 2 6 0 -1.123137 -1.289208 -0.033339 3 6 0 -1.122613 1.289445 -0.032993 4 6 0 -2.342976 0.672393 -0.660188 5 1 0 -3.133708 -1.315735 -1.054096 6 1 0 -3.133231 1.317130 -1.053535 7 6 0 0.087735 -0.774721 -0.825863 8 1 0 0.056636 -1.181363 -1.870041 9 6 0 0.088009 0.774676 -0.825783 10 1 0 0.056897 1.181463 -1.869878 11 1 0 -1.150230 2.407166 -0.047168 12 1 0 -1.151139 -2.406916 -0.047843 13 6 0 -1.027610 0.762608 1.405791 14 1 0 -0.091515 1.153087 1.882401 15 1 0 -1.895487 1.151878 1.995513 16 6 0 -1.028192 -0.762788 1.405603 17 1 0 -0.092620 -1.154111 1.882493 18 1 0 -1.896637 -1.151546 1.994861 19 6 0 1.410986 -1.143113 -0.196723 20 6 0 1.411479 1.142722 -0.196755 21 8 0 1.949508 -2.208761 0.052925 22 8 0 1.950266 2.208354 0.052890 23 8 0 2.146212 -0.000151 0.133225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963572 0.9031561 0.6743999 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59351 -1.48299 -1.45390 -1.37373 -1.21548 Alpha occ. eigenvalues -- -1.21099 -1.17975 -0.97505 -0.90164 -0.87240 Alpha occ. eigenvalues -- -0.84120 -0.79480 -0.69158 -0.68127 -0.66655 Alpha occ. eigenvalues -- -0.66011 -0.63041 -0.59977 -0.58577 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53140 -0.51675 -0.51224 Alpha occ. eigenvalues -- -0.50697 -0.48909 -0.46004 -0.44734 -0.44300 Alpha occ. eigenvalues -- -0.43113 -0.42944 -0.41800 -0.38793 Alpha virt. eigenvalues -- 0.00602 0.02000 0.03491 0.05511 0.07888 Alpha virt. eigenvalues -- 0.08986 0.09106 0.10260 0.11277 0.12027 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12750 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13557 0.14482 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16073 0.16577 0.16663 0.17932 0.18795 Alpha virt. eigenvalues -- 0.19316 0.21988 0.22411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163517 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067033 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067040 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163484 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854441 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854441 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.136882 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857627 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136915 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857644 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877502 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877512 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.164487 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902775 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901340 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.164487 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902774 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901345 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694747 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694788 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254885 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.255046 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.249286 Mulliken atomic charges: 1 1 C -0.163517 2 C -0.067033 3 C -0.067040 4 C -0.163484 5 H 0.145559 6 H 0.145559 7 C -0.136882 8 H 0.142373 9 C -0.136915 10 H 0.142356 11 H 0.122498 12 H 0.122488 13 C -0.164487 14 H 0.097225 15 H 0.098660 16 C -0.164487 17 H 0.097226 18 H 0.098655 19 C 0.305253 20 C 0.305212 21 O -0.254885 22 O -0.255046 23 O -0.249286 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017958 2 C 0.055455 3 C 0.055458 4 C -0.017925 7 C 0.005491 9 C 0.005441 13 C 0.031398 16 C 0.031394 19 C 0.305253 20 C 0.305212 21 O -0.254885 22 O -0.255046 23 O -0.249286 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9903 Y= -0.0016 Z= -1.6543 Tot= 5.2573 N-N= 4.753814848385D+02 E-N=-8.523714846776D+02 KE=-4.740309601550D+01 1\1\GINC-CX1-14-33-1\FOpt\RAM1\ZDO\C10H10O3\SCAN-USER-1\14-Mar-2013\0\ \# opt freq am1 geom=connectivity\\Cyclohexa-1,3-diene with maleic anh ydride exo product optimisation\\0,1\C,-0.4988982465,0.0710756856,0.03 74089028\C,0.8691703468,0.0352194284,0.6624074666\C,-0.0667163227,2.41 05323932,0.2998411369\C,-0.9867085997,1.3089500874,-0.1513167426\H,-1. 0059162009,-0.8657940542,-0.20780344\H,-1.9615308421,1.5594673013,-0.5 777835808\C,1.8015296878,0.8183598504,-0.2737532541\H,1.9084252193,0.2 704809925,-1.24588192\C,1.2391579323,2.2455456826,-0.491727307\H,1.050 6645639,2.4468835349,-1.578240302\H,-0.4984820367,3.4279461262,0.13039 62027\H,1.2487876835,-1.0065009399,0.8072382109\C,0.2293536766,2.18276 11971,1.7888487777\H,0.9650757308,2.9507476296,2.1421395225\H,-0.71391 64272,2.3230019359,2.3745853236\C,0.7827223368,0.7775554183,2.00335952 76\H,1.8018538422,0.8253189634,2.4669780092\H,0.1214406011,0.200917439 2,2.6981610097\C,3.175242995,1.0493423483,0.311123899\C,2.3456532044,3 .1548851364,-0.0106083838\O,4.0667541519,0.2989223865,0.6716994859\O,2 .4634849981,4.3675781341,0.0500283364\O,3.4489179155,2.4158867028,0.42 7074779\\Version=EM64L-G09RevC.01\State=1-A\HF=-0.1599091\RMSD=6.511e- 09\RMSF=7.790e-05\Dipole=-1.8362896,-0.8028315,-0.5116185\PG=C01 [X(C1 0H10O3)]\\@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 1 minutes 5.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 13:42:44 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: chk.chk ------------------------------------------------------------------ Cyclohexa-1,3-diene with maleic anhydride exo product optimisation ------------------------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4988982465,0.0710756856,0.0374089028 C,0,0.8691703468,0.0352194284,0.6624074666 C,0,-0.0667163227,2.4105323932,0.2998411369 C,0,-0.9867085997,1.3089500874,-0.1513167426 H,0,-1.0059162009,-0.8657940542,-0.20780344 H,0,-1.9615308421,1.5594673013,-0.5777835808 C,0,1.8015296878,0.8183598504,-0.2737532541 H,0,1.9084252193,0.2704809925,-1.24588192 C,0,1.2391579323,2.2455456826,-0.491727307 H,0,1.0506645639,2.4468835349,-1.578240302 H,0,-0.4984820367,3.4279461262,0.1303962027 H,0,1.2487876835,-1.0065009399,0.8072382109 C,0,0.2293536766,2.1827611971,1.7888487777 H,0,0.9650757308,2.9507476296,2.1421395225 H,0,-0.7139164272,2.3230019359,2.3745853236 C,0,0.7827223368,0.7775554183,2.0033595276 H,0,1.8018538422,0.8253189634,2.4669780092 H,0,0.1214406011,0.2009174392,2.6981610097 C,0,3.175242995,1.0493423483,0.311123899 C,0,2.3456532044,3.1548851364,-0.0106083838 O,0,4.0667541519,0.2989223865,0.6716994859 O,0,2.4634849981,4.3675781341,0.0500283364 O,0,3.4489179155,2.4158867028,0.427074779 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5045 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3438 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5359 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1182 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5352 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5045 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5359 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1182 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5351 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0931 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.121 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5494 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.5108 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.121 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.5109 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1207 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1192 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5254 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1206 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1192 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2198 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3985 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2199 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.2283 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6385 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.1289 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.6567 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.6269 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.4659 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.3583 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.6651 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.8843 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.6612 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.6232 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.4674 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.3616 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.6608 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.883 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.2288 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.1292 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6381 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.7098 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5778 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.2007 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.2724 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 108.8891 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.1027 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5747 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.7103 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.1972 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.2744 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.1095 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 108.8867 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.3119 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.0564 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 110.0624 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.6054 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4142 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.3402 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 110.0628 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.3155 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.0509 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4153 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.3401 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 107.6057 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 133.2296 calculate D2E/DX2 analytically ! ! A44 A(7,19,23) 111.065 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 115.6967 calculate D2E/DX2 analytically ! ! A46 A(9,20,22) 133.2256 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 111.0669 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 115.6989 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 109.6395 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.8016 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 179.9926 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.5794 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.9049 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.6991 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.7141 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0189 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.256 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.2586 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0163 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -66.5743 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8671 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 171.5762 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 56.0655 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.5069 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -65.784 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 177.8475 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -59.7111 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 55.998 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -55.0563 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.4902 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.1155 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 59.9969 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.4369 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.8313 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.5425 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 60.0237 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.3707 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.7775 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.8963 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.9882 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.6855 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.6015 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.7248 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.8761 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 66.566 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -171.5896 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.5162 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -56.074 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 65.7703 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 59.7041 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -177.8538 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -56.0094 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.465 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.14 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 55.0351 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.4079 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.8029 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.022 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -60.0532 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.3418 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.517 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0085 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.4972 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 121.3706 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5144 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0087 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -117.1236 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -121.3553 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 117.139 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0068 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 61.4544 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,23) -119.6955 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) -60.8536 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,23) 117.9964 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) -179.6261 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,23) -0.776 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,22) -61.4545 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) 119.6827 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,22) 179.6272 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) 0.7644 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,22) 60.8501 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) -118.0127 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0183 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 120.7935 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -120.3788 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -120.7514 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0238 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 118.8515 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 120.4221 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -118.8027 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.025 calculate D2E/DX2 analytically ! ! D83 D(7,19,23,20) 1.299 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) -179.6308 calculate D2E/DX2 analytically ! ! D85 D(9,20,23,19) -1.2942 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) 179.6254 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498898 0.071076 0.037409 2 6 0 0.869170 0.035219 0.662407 3 6 0 -0.066716 2.410532 0.299841 4 6 0 -0.986709 1.308950 -0.151317 5 1 0 -1.005916 -0.865794 -0.207803 6 1 0 -1.961531 1.559467 -0.577784 7 6 0 1.801530 0.818360 -0.273753 8 1 0 1.908425 0.270481 -1.245882 9 6 0 1.239158 2.245546 -0.491727 10 1 0 1.050665 2.446884 -1.578240 11 1 0 -0.498482 3.427946 0.130396 12 1 0 1.248788 -1.006501 0.807238 13 6 0 0.229354 2.182761 1.788849 14 1 0 0.965076 2.950748 2.142140 15 1 0 -0.713916 2.323002 2.374585 16 6 0 0.782722 0.777555 2.003360 17 1 0 1.801854 0.825319 2.466978 18 1 0 0.121441 0.200917 2.698161 19 6 0 3.175243 1.049342 0.311124 20 6 0 2.345653 3.154885 -0.010608 21 8 0 4.066754 0.298922 0.671699 22 8 0 2.463485 4.367578 0.050028 23 8 0 3.448918 2.415887 0.427075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504500 0.000000 3 C 2.393472 2.578653 0.000000 4 C 1.343841 2.393496 1.504464 0.000000 5 H 1.093125 2.255004 3.445884 2.175562 0.000000 6 H 2.175561 3.445907 2.254963 1.093120 2.632865 7 C 2.438693 1.535904 2.520787 2.833715 3.274519 8 H 2.735289 2.185627 3.297008 3.264704 3.295772 9 C 2.833574 2.520805 1.535939 2.438765 3.847259 10 H 3.264342 3.296903 2.185647 2.735305 4.132972 11 H 3.358158 3.696499 1.118152 2.192686 4.336828 12 H 2.192764 1.118153 3.696501 3.358212 2.476650 13 C 2.838505 2.508021 1.535148 2.450836 3.847883 14 H 3.855596 3.270949 2.179562 3.430000 4.896226 15 H 3.252660 3.266752 2.175108 2.735489 4.113686 16 C 2.450842 1.535151 2.508014 2.838291 3.284672 17 H 3.430036 2.179594 3.271229 3.855573 4.230590 18 H 2.735193 2.175051 3.266457 3.251962 3.294455 19 C 3.811986 2.543583 3.516144 4.195603 4.628080 20 C 4.195672 3.516428 2.543613 3.812074 5.238107 21 O 4.615130 3.208453 4.656474 5.218716 5.278454 22 O 5.218794 4.656842 3.208481 4.615147 6.284219 23 O 4.608170 3.518246 3.517940 4.608105 5.569385 6 7 8 9 10 6 H 0.000000 7 C 3.847376 0.000000 8 H 4.133328 1.120996 0.000000 9 C 3.274526 1.549398 2.217555 0.000000 10 H 3.295716 2.217560 2.362825 1.120972 0.000000 11 H 2.476539 3.501904 4.202015 2.191917 2.506347 12 H 4.336891 2.191845 2.506214 3.501887 4.201860 13 C 3.284725 2.930470 3.960516 2.494930 3.475860 14 H 4.230682 3.329155 4.421813 2.740381 3.755320 15 H 3.294846 3.950331 4.919075 3.469329 4.330580 16 C 3.847676 2.494970 3.475903 2.930663 3.960594 17 H 4.896183 2.740740 3.755600 3.329806 4.422392 18 H 4.112936 3.469324 4.330546 3.950340 4.918885 19 C 5.238018 1.510802 2.153072 2.413275 3.168068 20 C 4.628054 2.413434 3.168100 1.510862 2.153075 21 O 6.284139 2.508972 2.887267 3.624666 4.332755 22 O 5.278295 3.624910 4.332860 2.509083 2.887280 23 O 5.569215 2.399404 3.126446 2.399219 3.126319 11 12 13 14 15 11 H 0.000000 12 H 4.814082 0.000000 13 C 2.197884 3.489154 0.000000 14 H 2.533146 4.185961 1.120671 0.000000 15 H 2.510717 4.170656 1.119157 1.807515 0.000000 16 C 3.489133 2.197904 1.525397 2.185241 2.183149 17 H 4.186267 2.533018 2.185238 2.307198 2.929282 18 H 4.170304 2.510848 2.183163 2.929581 2.303425 19 C 4.380260 2.860743 3.485193 3.442790 4.583191 20 C 2.860690 4.380539 2.943093 2.565539 3.967637 21 O 5.561041 3.108607 4.418429 4.337601 5.463655 22 O 3.108475 5.561437 3.576068 2.937613 4.436185 23 O 4.085860 4.086298 3.503480 3.065452 4.596805 16 17 18 19 20 16 C 0.000000 17 H 1.120648 0.000000 18 H 1.119176 1.807515 0.000000 19 C 2.943074 2.565948 3.967805 0.000000 20 C 3.485759 3.443985 4.583719 2.285835 0.000000 21 O 3.575930 2.937668 4.436401 1.219810 3.403565 22 O 4.419132 4.339009 5.464324 3.403742 1.219912 23 O 3.503912 3.066583 4.597393 1.398494 1.398170 21 22 23 21 O 0.000000 22 O 4.417115 0.000000 23 O 2.218806 2.218635 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.343159 -0.671448 -0.660588 2 6 0 -1.123137 -1.289208 -0.033339 3 6 0 -1.122613 1.289445 -0.032993 4 6 0 -2.342976 0.672393 -0.660188 5 1 0 -3.133708 -1.315735 -1.054096 6 1 0 -3.133231 1.317130 -1.053535 7 6 0 0.087735 -0.774721 -0.825863 8 1 0 0.056636 -1.181363 -1.870041 9 6 0 0.088009 0.774676 -0.825783 10 1 0 0.056897 1.181463 -1.869878 11 1 0 -1.150230 2.407166 -0.047168 12 1 0 -1.151139 -2.406916 -0.047843 13 6 0 -1.027610 0.762608 1.405791 14 1 0 -0.091515 1.153087 1.882401 15 1 0 -1.895487 1.151878 1.995513 16 6 0 -1.028192 -0.762788 1.405603 17 1 0 -0.092620 -1.154111 1.882493 18 1 0 -1.896637 -1.151546 1.994861 19 6 0 1.410986 -1.143113 -0.196723 20 6 0 1.411479 1.142722 -0.196755 21 8 0 1.949508 -2.208761 0.052925 22 8 0 1.950266 2.208354 0.052890 23 8 0 2.146212 -0.000151 0.133225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963572 0.9031561 0.6743999 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3814848385 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.159909115047 A.U. after 2 cycles Convg = 0.6877D-09 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.38D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.01D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=3.74D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=6.52D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.25D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.11D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.34D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59351 -1.48299 -1.45390 -1.37373 -1.21548 Alpha occ. eigenvalues -- -1.21099 -1.17975 -0.97505 -0.90164 -0.87240 Alpha occ. eigenvalues -- -0.84120 -0.79480 -0.69158 -0.68127 -0.66655 Alpha occ. eigenvalues -- -0.66011 -0.63041 -0.59977 -0.58577 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53140 -0.51675 -0.51224 Alpha occ. eigenvalues -- -0.50697 -0.48909 -0.46004 -0.44734 -0.44300 Alpha occ. eigenvalues -- -0.43113 -0.42944 -0.41800 -0.38793 Alpha virt. eigenvalues -- 0.00602 0.02000 0.03491 0.05511 0.07888 Alpha virt. eigenvalues -- 0.08986 0.09106 0.10260 0.11277 0.12027 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12750 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13557 0.14482 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16073 0.16577 0.16663 0.17932 0.18795 Alpha virt. eigenvalues -- 0.19316 0.21988 0.22411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163517 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067033 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067040 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163484 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854441 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854441 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.136882 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857627 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136915 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857644 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877502 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877512 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.164487 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902775 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901340 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.164487 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902774 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901345 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694747 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694788 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254885 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.255046 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.249286 Mulliken atomic charges: 1 1 C -0.163517 2 C -0.067033 3 C -0.067040 4 C -0.163484 5 H 0.145559 6 H 0.145559 7 C -0.136882 8 H 0.142373 9 C -0.136915 10 H 0.142356 11 H 0.122498 12 H 0.122488 13 C -0.164487 14 H 0.097225 15 H 0.098660 16 C -0.164487 17 H 0.097226 18 H 0.098655 19 C 0.305253 20 C 0.305212 21 O -0.254885 22 O -0.255046 23 O -0.249286 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017958 2 C 0.055455 3 C 0.055458 4 C -0.017925 7 C 0.005491 9 C 0.005441 13 C 0.031398 16 C 0.031394 19 C 0.305253 20 C 0.305212 21 O -0.254885 22 O -0.255046 23 O -0.249286 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.149151 2 C 0.035678 3 C 0.035635 4 C -0.149104 5 H 0.129789 6 H 0.129791 7 C -0.163189 8 H 0.091431 9 C -0.163141 10 H 0.091409 11 H 0.064845 12 H 0.064831 13 C -0.061392 14 H 0.041443 15 H 0.046335 16 C -0.061404 17 H 0.041449 18 H 0.046326 19 C 1.132349 20 C 1.132302 21 O -0.714119 22 O -0.714215 23 O -0.907881 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019362 2 C 0.100509 3 C 0.100481 4 C -0.019312 5 H 0.000000 6 H 0.000000 7 C -0.071758 8 H 0.000000 9 C -0.071733 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.026386 14 H 0.000000 15 H 0.000000 16 C 0.026371 17 H 0.000000 18 H 0.000000 19 C 1.132349 20 C 1.132302 21 O -0.714119 22 O -0.714215 23 O -0.907881 Sum of APT charges= 0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9903 Y= -0.0016 Z= -1.6543 Tot= 5.2573 N-N= 4.753814848385D+02 E-N=-8.523714846695D+02 KE=-4.740309601573D+01 Exact polarizability: 81.390 0.007 110.524 10.202 0.005 56.687 Approx polarizability: 55.281 0.007 94.371 8.912 0.006 39.331 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 --- -6.5865 -5.2281 -3.4452 -0.0027 0.0449 0.1118 Low frequencies --- 70.3927 148.3774 168.6296 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 -- 70.3926 148.3774 168.6295 Red. masses -- 5.1782 11.0985 6.0397 Frc consts -- 0.0151 0.1440 0.1012 IR Inten -- 0.1451 4.0714 1.9858 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.09 0.01 0.00 -0.05 -0.02 0.00 0.08 2 6 0.03 0.03 0.13 -0.04 0.00 0.05 0.05 0.00 -0.07 3 6 -0.03 0.03 -0.13 -0.04 0.00 0.05 0.05 0.00 -0.08 4 6 -0.01 -0.06 -0.09 0.01 0.00 -0.05 -0.02 0.00 0.08 5 1 0.01 -0.12 0.17 0.04 0.00 -0.12 -0.08 0.00 0.18 6 1 -0.01 -0.12 -0.17 0.04 0.00 -0.12 -0.08 0.00 0.18 7 6 -0.02 -0.03 0.02 0.00 0.00 0.12 0.00 0.00 -0.15 8 1 -0.12 -0.06 0.03 0.00 0.01 0.11 0.03 -0.03 -0.13 9 6 0.02 -0.03 -0.02 0.00 0.00 0.12 0.00 0.00 -0.15 10 1 0.12 -0.06 -0.03 0.00 -0.02 0.11 0.03 0.03 -0.13 11 1 -0.06 0.03 -0.26 -0.04 0.00 0.05 0.04 0.00 -0.08 12 1 0.06 0.03 0.26 -0.04 0.00 0.05 0.04 0.00 -0.08 13 6 -0.07 0.19 -0.07 -0.17 0.00 0.06 0.24 0.00 -0.08 14 1 -0.13 0.32 -0.05 -0.21 -0.01 0.14 0.30 0.00 -0.20 15 1 -0.14 0.17 -0.16 -0.22 0.00 -0.02 0.32 0.00 0.04 16 6 0.07 0.19 0.07 -0.17 0.00 0.06 0.24 0.00 -0.08 17 1 0.13 0.32 0.05 -0.21 0.00 0.14 0.30 0.00 -0.20 18 1 0.14 0.17 0.16 -0.23 0.00 -0.02 0.32 0.00 0.04 19 6 0.03 -0.05 -0.09 0.02 0.00 0.06 -0.07 0.00 0.02 20 6 -0.03 -0.05 0.09 0.02 0.00 0.06 -0.07 0.00 0.02 21 8 0.08 -0.06 -0.25 0.23 0.00 -0.39 -0.08 -0.01 -0.01 22 8 -0.08 -0.06 0.25 0.23 0.00 -0.39 -0.08 0.01 -0.01 23 8 0.00 -0.06 0.00 -0.13 0.00 0.40 -0.22 0.00 0.35 4 5 6 A A A Frequencies -- 195.8121 267.2674 343.3289 Red. masses -- 3.1554 2.4044 5.6513 Frc consts -- 0.0713 0.1012 0.3925 IR Inten -- 1.4288 0.6749 11.1266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.03 -0.02 0.12 0.01 -0.20 0.00 0.12 2 6 -0.07 0.00 0.01 -0.05 0.02 -0.03 -0.07 0.00 -0.11 3 6 0.07 0.00 -0.01 0.05 0.02 0.03 -0.07 0.00 -0.11 4 6 0.02 0.08 0.03 0.02 0.12 -0.01 -0.20 0.00 0.12 5 1 -0.05 0.13 -0.06 -0.06 0.17 0.01 -0.33 0.00 0.39 6 1 0.05 0.13 0.06 0.06 0.17 -0.01 -0.33 0.00 0.39 7 6 0.00 -0.09 0.06 0.00 -0.07 0.00 -0.01 -0.01 -0.03 8 1 0.02 -0.16 0.08 0.03 -0.09 0.01 0.06 0.01 -0.04 9 6 0.00 -0.09 -0.06 0.00 -0.07 0.00 -0.01 0.01 -0.03 10 1 -0.02 -0.16 -0.08 -0.03 -0.09 -0.01 0.06 -0.01 -0.04 11 1 0.16 0.00 -0.01 0.17 0.02 0.05 -0.09 0.00 -0.15 12 1 -0.16 0.00 0.01 -0.17 0.02 -0.05 -0.09 0.00 -0.15 13 6 0.16 -0.01 -0.01 -0.13 -0.02 0.02 -0.03 0.00 -0.11 14 1 0.32 -0.20 -0.15 -0.32 0.14 0.24 -0.02 0.00 -0.13 15 1 0.34 0.19 0.11 -0.35 -0.21 -0.16 -0.02 0.00 -0.08 16 6 -0.16 -0.01 0.01 0.13 -0.02 -0.02 -0.03 0.00 -0.11 17 1 -0.32 -0.20 0.15 0.32 0.14 -0.24 -0.02 0.00 -0.13 18 1 -0.34 0.19 -0.11 0.35 -0.21 0.16 -0.02 0.00 -0.08 19 6 0.03 -0.02 0.04 0.02 -0.04 0.02 0.01 -0.01 0.01 20 6 -0.03 -0.02 -0.04 -0.02 -0.04 -0.02 0.01 0.01 0.01 21 8 0.17 0.03 -0.04 0.11 0.00 0.03 0.26 0.13 0.10 22 8 -0.17 0.03 0.05 -0.11 0.00 -0.03 0.26 -0.13 0.10 23 8 0.00 0.02 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 7 8 9 A A A Frequencies -- 386.2606 404.8314 451.0605 Red. masses -- 3.5924 2.8618 4.6268 Frc consts -- 0.3158 0.2763 0.5546 IR Inten -- 0.1006 5.9920 9.2054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.19 -0.02 0.00 0.14 0.13 0.00 0.04 2 6 -0.08 -0.05 0.07 0.08 0.00 -0.06 0.12 0.00 0.07 3 6 0.08 -0.05 -0.07 0.08 0.00 -0.06 0.12 0.00 0.07 4 6 0.12 0.01 -0.19 -0.02 0.00 0.14 0.13 0.00 0.04 5 1 -0.29 0.04 0.47 -0.16 0.00 0.42 0.16 0.00 0.00 6 1 0.30 0.04 -0.47 -0.16 0.00 0.42 0.16 0.00 0.00 7 6 -0.07 0.02 0.06 0.08 0.02 -0.04 -0.02 -0.01 -0.16 8 1 -0.09 -0.04 0.08 0.11 0.00 -0.04 -0.20 -0.03 -0.14 9 6 0.07 0.02 -0.06 0.08 -0.02 -0.04 -0.02 0.01 -0.16 10 1 0.09 -0.04 -0.08 0.11 0.00 -0.04 -0.20 0.03 -0.14 11 1 0.07 -0.04 0.05 0.13 0.00 -0.10 0.16 0.00 0.11 12 1 -0.07 -0.04 -0.05 0.13 0.00 -0.10 0.16 0.00 0.11 13 6 0.00 -0.14 -0.06 -0.11 0.00 -0.04 -0.10 0.00 0.09 14 1 -0.02 -0.13 -0.02 -0.22 0.02 0.14 -0.23 0.02 0.30 15 1 -0.04 -0.12 -0.14 -0.25 -0.01 -0.22 -0.26 -0.02 -0.13 16 6 0.00 -0.14 0.06 -0.11 0.00 -0.04 -0.10 0.00 0.09 17 1 0.02 -0.13 0.02 -0.22 -0.02 0.14 -0.23 -0.02 0.30 18 1 0.04 -0.12 0.14 -0.25 0.01 -0.22 -0.26 0.02 -0.13 19 6 -0.05 0.07 0.04 0.07 0.01 0.00 -0.04 -0.01 -0.17 20 6 0.05 0.07 -0.04 0.07 -0.01 0.00 -0.04 0.01 -0.17 21 8 -0.05 0.06 -0.05 -0.09 -0.07 -0.03 0.06 0.10 0.08 22 8 0.05 0.06 0.05 -0.09 0.07 -0.03 0.06 -0.10 0.08 23 8 0.00 0.05 0.00 0.09 0.00 0.05 -0.19 0.00 0.02 10 11 12 A A A Frequencies -- 504.2139 585.6829 629.4035 Red. masses -- 3.7735 4.3119 4.7682 Frc consts -- 0.5652 0.8715 1.1129 IR Inten -- 6.0071 7.6519 0.0022 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.13 0.08 0.10 0.12 -0.13 -0.13 0.01 2 6 -0.05 -0.03 0.03 0.16 0.09 -0.01 -0.02 0.00 -0.14 3 6 0.05 -0.03 -0.03 -0.16 0.09 0.01 0.02 0.00 0.14 4 6 -0.05 -0.01 0.13 -0.08 0.10 -0.12 0.13 -0.13 -0.01 5 1 0.17 0.02 -0.40 0.07 -0.02 0.34 -0.28 -0.06 0.23 6 1 -0.17 0.02 0.40 -0.07 -0.02 -0.34 0.28 -0.06 -0.23 7 6 0.01 -0.05 0.13 0.13 0.06 0.06 0.00 0.08 -0.01 8 1 0.14 -0.23 0.19 0.29 0.01 0.07 0.26 0.14 -0.03 9 6 -0.01 -0.05 -0.13 -0.13 0.06 -0.06 0.00 0.08 0.01 10 1 -0.14 -0.23 -0.19 -0.29 0.01 -0.07 -0.26 0.14 0.03 11 1 0.09 -0.03 -0.05 -0.15 0.08 0.14 -0.13 0.00 0.08 12 1 -0.09 -0.03 0.05 0.15 0.08 -0.14 0.13 0.00 -0.08 13 6 -0.03 -0.01 -0.02 -0.02 -0.07 -0.03 0.00 0.12 0.15 14 1 -0.11 0.05 0.09 0.08 -0.09 -0.20 -0.01 0.08 0.21 15 1 -0.14 -0.05 -0.15 0.10 -0.09 0.15 0.00 0.06 0.18 16 6 0.03 -0.01 0.02 0.02 -0.07 0.03 0.00 0.12 -0.15 17 1 0.11 0.05 -0.09 -0.08 -0.09 0.20 0.01 0.08 -0.21 18 1 0.14 -0.05 0.15 -0.10 -0.09 -0.15 0.00 0.06 -0.18 19 6 -0.02 0.09 0.19 0.11 -0.02 0.14 -0.12 -0.04 0.22 20 6 0.02 0.09 -0.19 -0.11 -0.02 -0.14 0.11 -0.04 -0.22 21 8 -0.10 -0.02 -0.11 0.01 -0.13 -0.02 0.07 -0.01 -0.04 22 8 0.10 -0.02 0.11 -0.01 -0.13 0.02 -0.07 -0.01 0.04 23 8 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 13 14 15 A A A Frequencies -- 651.6578 652.7406 692.3139 Red. masses -- 4.8658 7.2633 12.0597 Frc consts -- 1.2174 1.8233 3.4056 IR Inten -- 5.6378 10.3425 1.7058 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.05 -0.19 0.00 -0.08 0.08 0.00 0.03 2 6 0.01 0.06 0.09 -0.08 0.22 0.05 0.03 -0.09 0.00 3 6 -0.01 0.06 -0.09 -0.08 -0.22 0.05 0.03 0.09 0.00 4 6 -0.07 0.00 0.05 -0.19 0.00 -0.08 0.08 0.00 0.03 5 1 0.25 -0.07 -0.29 -0.02 -0.13 -0.19 0.08 0.05 -0.05 6 1 -0.25 -0.07 0.29 -0.03 0.13 -0.19 0.07 -0.05 -0.05 7 6 -0.09 0.20 0.07 0.04 0.04 -0.08 -0.10 0.06 -0.05 8 1 -0.18 0.25 0.04 -0.17 -0.08 -0.02 0.10 -0.12 0.01 9 6 0.09 0.20 -0.07 0.04 -0.04 -0.08 -0.10 -0.06 -0.05 10 1 0.18 0.25 -0.04 -0.17 0.09 -0.03 0.10 0.12 0.01 11 1 -0.13 0.06 0.04 -0.09 -0.21 0.07 0.09 0.09 -0.01 12 1 0.13 0.05 -0.04 -0.09 0.21 0.06 0.09 -0.09 -0.01 13 6 -0.01 -0.10 -0.12 -0.02 -0.02 0.13 0.01 0.01 -0.04 14 1 -0.03 -0.06 -0.12 0.08 -0.01 -0.06 -0.06 0.02 0.07 15 1 -0.06 -0.10 -0.19 0.11 0.09 0.23 -0.07 -0.06 -0.10 16 6 0.01 -0.10 0.12 -0.02 0.02 0.14 0.01 -0.01 -0.04 17 1 0.03 -0.06 0.12 0.08 0.01 -0.06 -0.06 -0.02 0.07 18 1 0.06 -0.10 0.18 0.11 -0.10 0.23 -0.07 0.06 -0.10 19 6 -0.17 -0.10 0.07 0.20 0.09 -0.22 -0.11 0.36 0.13 20 6 0.17 -0.09 -0.06 0.20 -0.09 -0.23 -0.11 -0.36 0.13 21 8 0.11 0.03 0.02 -0.04 0.04 0.05 -0.10 0.39 -0.09 22 8 -0.11 0.03 -0.02 -0.04 -0.04 0.05 -0.10 -0.39 -0.09 23 8 0.00 -0.16 0.00 0.18 0.00 0.21 0.33 0.00 0.08 16 17 18 A A A Frequencies -- 733.5345 805.1227 826.3410 Red. masses -- 5.1040 5.1756 1.3176 Frc consts -- 1.6181 1.9767 0.5301 IR Inten -- 7.1506 6.6323 26.1164 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.05 -0.14 -0.09 -0.07 0.05 0.00 -0.06 2 6 -0.06 -0.25 0.01 -0.11 0.04 0.01 0.02 0.02 -0.01 3 6 -0.06 0.25 0.02 0.11 0.04 -0.01 0.02 -0.02 -0.01 4 6 0.08 0.01 0.05 0.14 -0.09 0.07 0.05 0.00 -0.06 5 1 -0.04 0.16 0.01 -0.20 0.05 -0.14 -0.20 0.00 0.45 6 1 -0.04 -0.16 0.01 0.20 0.05 0.14 -0.20 0.00 0.45 7 6 -0.06 -0.02 0.13 0.03 0.18 0.16 0.01 0.00 0.00 8 1 -0.24 0.17 0.05 -0.06 0.18 0.15 0.01 -0.01 0.00 9 6 -0.06 0.02 0.13 -0.03 0.18 -0.16 0.01 0.00 0.00 10 1 -0.24 -0.17 0.05 0.06 0.18 -0.15 0.01 0.01 0.00 11 1 -0.11 0.24 -0.01 -0.08 0.04 0.07 0.05 -0.02 0.02 12 1 -0.11 -0.24 -0.01 0.08 0.04 -0.07 0.05 0.02 0.02 13 6 -0.05 0.02 -0.12 0.06 -0.01 -0.02 -0.06 0.00 0.04 14 1 0.11 -0.16 -0.25 -0.09 -0.03 0.27 0.16 -0.20 -0.19 15 1 0.12 0.02 0.11 -0.13 0.01 -0.29 0.19 0.23 0.22 16 6 -0.05 -0.02 -0.12 -0.06 -0.01 0.02 -0.06 0.00 0.04 17 1 0.11 0.16 -0.25 0.09 -0.03 -0.27 0.16 0.20 -0.19 18 1 0.12 -0.02 0.11 0.13 0.01 0.29 0.19 -0.23 0.22 19 6 0.12 0.02 -0.20 0.22 -0.02 -0.08 -0.02 0.01 0.01 20 6 0.12 -0.02 -0.20 -0.22 -0.02 0.08 -0.02 -0.01 0.01 21 8 -0.03 0.00 0.04 0.02 -0.12 0.05 -0.01 0.02 -0.01 22 8 -0.03 0.00 0.04 -0.02 -0.12 -0.05 -0.01 -0.02 -0.01 23 8 0.03 0.00 0.12 0.00 0.06 0.00 -0.02 0.00 -0.01 19 20 21 A A A Frequencies -- 853.6501 961.1190 971.6739 Red. masses -- 1.5188 2.8224 1.6966 Frc consts -- 0.6521 1.5361 0.9438 IR Inten -- 21.1073 15.3355 0.4729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.09 -0.03 0.00 0.03 0.10 0.00 -0.11 2 6 0.00 -0.01 0.00 0.08 0.10 -0.04 0.01 0.02 0.00 3 6 0.00 0.01 0.00 0.08 -0.10 -0.04 -0.01 0.02 0.00 4 6 -0.01 0.00 0.09 -0.03 0.00 0.03 -0.10 0.00 0.11 5 1 0.22 0.02 -0.40 0.18 -0.15 -0.13 -0.18 -0.09 0.59 6 1 0.22 -0.02 -0.40 0.18 0.15 -0.13 0.18 -0.09 -0.59 7 6 0.02 0.00 -0.07 0.03 0.10 0.18 -0.01 0.00 0.07 8 1 0.07 -0.07 -0.04 -0.02 0.35 0.06 -0.09 -0.14 0.11 9 6 0.02 0.00 -0.07 0.03 -0.10 0.18 0.01 0.00 -0.07 10 1 0.07 0.07 -0.04 -0.02 -0.35 0.06 0.09 -0.14 -0.11 11 1 0.07 0.01 -0.03 0.30 -0.09 -0.27 0.00 0.02 -0.01 12 1 0.07 -0.01 -0.03 0.30 0.09 -0.27 0.00 0.02 0.01 13 6 -0.08 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 0.03 14 1 0.14 -0.26 -0.20 0.05 -0.09 -0.06 -0.03 -0.04 0.16 15 1 0.17 0.25 0.18 0.04 0.16 -0.10 -0.05 -0.05 -0.04 16 6 -0.08 0.00 -0.01 0.00 -0.01 -0.04 -0.03 0.00 -0.03 17 1 0.15 0.26 -0.20 0.05 0.09 -0.06 0.03 -0.04 -0.16 18 1 0.17 -0.25 0.18 0.04 -0.16 -0.10 0.04 -0.05 0.04 19 6 -0.01 -0.01 0.04 -0.02 0.02 -0.06 -0.02 0.00 -0.03 20 6 -0.01 0.01 0.04 -0.02 -0.02 -0.06 0.02 0.00 0.03 21 8 0.01 -0.02 0.00 -0.03 0.06 0.00 -0.01 0.02 0.00 22 8 0.01 0.02 0.00 -0.03 -0.06 0.00 0.01 0.02 0.00 23 8 0.01 0.00 -0.01 -0.10 0.00 -0.02 0.00 -0.04 0.00 22 23 24 A A A Frequencies -- 993.8523 1020.8638 1028.9375 Red. masses -- 1.9621 5.0612 1.5985 Frc consts -- 1.1418 3.1077 0.9971 IR Inten -- 0.7061 0.0730 0.1543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.08 -0.12 -0.11 -0.11 -0.05 0.00 -0.07 2 6 0.01 0.10 0.01 -0.01 0.30 0.01 0.02 -0.02 0.00 3 6 -0.01 0.10 -0.01 0.01 0.30 -0.01 -0.02 -0.02 0.00 4 6 0.02 -0.02 -0.08 0.12 -0.11 0.11 0.05 0.00 0.07 5 1 0.25 -0.19 -0.20 -0.16 -0.16 0.08 -0.25 0.18 0.02 6 1 -0.25 -0.19 0.20 0.16 -0.16 -0.08 0.25 0.18 -0.02 7 6 -0.03 -0.02 0.09 0.02 -0.10 -0.16 -0.02 0.01 0.05 8 1 -0.17 -0.31 0.20 0.06 -0.23 -0.10 -0.05 -0.04 0.07 9 6 0.03 -0.02 -0.09 -0.02 -0.10 0.16 0.02 0.01 -0.05 10 1 0.17 -0.31 -0.20 -0.06 -0.23 0.10 0.05 -0.04 -0.07 11 1 -0.02 0.08 -0.02 -0.02 0.28 -0.17 0.00 -0.01 -0.01 12 1 0.02 0.08 0.02 0.02 0.28 0.17 0.00 -0.01 0.01 13 6 -0.02 -0.01 0.11 0.00 -0.08 -0.12 -0.12 0.00 -0.01 14 1 0.02 -0.12 0.12 0.03 -0.19 -0.09 0.08 0.12 -0.44 15 1 0.04 -0.17 0.29 -0.04 -0.17 -0.11 0.13 -0.06 0.36 16 6 0.02 -0.01 -0.11 0.00 -0.08 0.12 0.12 0.00 0.01 17 1 -0.02 -0.12 -0.12 -0.03 -0.19 0.09 -0.08 0.12 0.44 18 1 -0.04 -0.17 -0.29 0.04 -0.17 0.11 -0.13 -0.06 -0.36 19 6 -0.01 0.00 -0.04 -0.01 0.01 0.04 0.00 0.00 -0.02 20 6 0.01 0.00 0.04 0.01 0.01 -0.04 0.00 0.00 0.02 21 8 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 8 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1036.9093 1083.4784 1087.1837 Red. masses -- 1.9613 1.8067 1.7814 Frc consts -- 1.2424 1.2496 1.2406 IR Inten -- 1.1353 4.9072 6.8161 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.04 -0.01 0.01 0.02 0.02 0.03 2 6 0.03 0.06 0.07 0.02 0.00 -0.04 -0.01 0.03 -0.01 3 6 0.03 -0.06 0.07 -0.03 0.00 0.04 -0.01 -0.03 -0.01 4 6 0.00 0.01 0.00 0.04 -0.01 -0.01 0.02 -0.02 0.03 5 1 0.10 -0.17 0.08 -0.05 0.09 -0.11 0.06 0.01 -0.01 6 1 0.10 0.17 0.08 0.06 0.09 0.11 0.06 -0.01 -0.02 7 6 -0.02 -0.02 0.02 0.07 -0.01 0.05 0.09 -0.09 0.05 8 1 -0.21 -0.14 0.07 0.49 -0.28 0.13 0.41 -0.24 0.10 9 6 -0.02 0.02 0.02 -0.07 -0.01 -0.05 0.09 0.09 0.05 10 1 -0.21 0.14 0.07 -0.49 -0.27 -0.12 0.42 0.24 0.10 11 1 0.07 -0.05 0.51 -0.15 0.00 0.21 -0.46 -0.04 0.07 12 1 0.07 0.05 0.51 0.15 0.00 -0.21 -0.46 0.04 0.07 13 6 -0.01 -0.11 -0.14 0.03 0.01 -0.06 -0.01 -0.02 -0.01 14 1 0.02 -0.21 -0.08 -0.03 0.10 -0.03 0.00 0.03 -0.06 15 1 -0.01 -0.09 -0.13 -0.04 0.06 -0.17 0.00 -0.03 0.01 16 6 -0.01 0.11 -0.14 -0.03 0.01 0.06 -0.01 0.02 -0.01 17 1 0.02 0.21 -0.08 0.03 0.10 0.03 0.00 -0.03 -0.06 18 1 -0.01 0.09 -0.13 0.04 0.06 0.17 0.00 0.02 0.01 19 6 0.00 0.00 0.01 -0.03 0.01 -0.07 0.01 0.03 -0.04 20 6 0.00 0.00 0.01 0.03 0.01 0.07 0.01 -0.03 -0.04 21 8 0.00 0.00 0.00 -0.02 0.06 0.00 -0.03 0.05 -0.01 22 8 0.00 0.00 0.00 0.02 0.06 0.00 -0.03 -0.05 -0.01 23 8 0.01 0.00 0.00 0.00 -0.12 0.00 -0.08 0.00 -0.03 28 29 30 A A A Frequencies -- 1121.7511 1124.7529 1131.9492 Red. masses -- 1.3944 1.1527 1.1920 Frc consts -- 1.0338 0.8592 0.8998 IR Inten -- 3.9121 2.4832 0.1170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.03 -0.02 0.01 -0.02 -0.02 0.03 0.00 2 6 0.01 -0.07 -0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 3 6 0.01 0.07 -0.01 0.03 0.01 0.00 -0.05 -0.02 -0.01 4 6 -0.07 0.02 -0.03 -0.02 -0.01 -0.02 0.02 0.03 0.00 5 1 -0.17 0.12 -0.09 0.08 -0.16 0.04 -0.15 0.25 -0.09 6 1 -0.16 -0.12 -0.09 0.08 0.16 0.04 0.15 0.25 0.09 7 6 0.02 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.02 -0.02 8 1 0.36 0.13 -0.06 -0.09 0.01 -0.01 -0.22 -0.12 0.03 9 6 0.02 0.01 0.00 -0.03 0.04 0.00 0.01 -0.02 0.02 10 1 0.36 -0.13 -0.06 -0.09 -0.01 -0.01 0.22 -0.12 -0.03 11 1 0.28 0.07 0.33 -0.28 0.01 -0.08 -0.52 -0.03 -0.13 12 1 0.28 -0.07 0.33 -0.28 -0.01 -0.08 0.52 -0.03 0.13 13 6 0.02 -0.04 0.04 0.03 0.03 0.01 0.05 0.00 0.01 14 1 0.01 -0.20 0.20 0.03 -0.31 0.27 -0.04 0.10 0.08 15 1 0.01 0.07 -0.04 0.00 0.36 -0.26 -0.05 -0.15 -0.03 16 6 0.02 0.04 0.04 0.03 -0.03 0.01 -0.05 0.00 -0.01 17 1 0.01 0.20 0.20 0.03 0.31 0.27 0.04 0.10 -0.08 18 1 0.01 -0.07 -0.04 0.00 -0.36 -0.26 0.05 -0.15 0.03 19 6 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 20 6 0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 21 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.03 0.00 -0.01 0.02 0.00 0.01 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1148.8059 1154.8481 1167.2257 Red. masses -- 1.1680 1.1610 1.1187 Frc consts -- 0.9082 0.9123 0.8980 IR Inten -- 0.5562 2.3278 1.2486 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.03 0.00 -0.01 0.00 0.03 0.01 0.02 2 6 -0.01 0.03 -0.02 0.01 0.01 -0.05 -0.01 0.05 -0.01 3 6 -0.01 -0.03 -0.02 -0.01 0.01 0.05 -0.01 -0.05 -0.01 4 6 0.04 -0.01 0.03 0.00 -0.01 0.00 0.03 -0.01 0.02 5 1 -0.02 0.12 -0.03 0.07 -0.11 0.03 -0.30 0.52 -0.15 6 1 -0.02 -0.12 -0.03 -0.07 -0.11 -0.03 -0.30 -0.52 -0.15 7 6 0.00 0.01 -0.02 -0.03 -0.02 0.00 0.00 0.02 0.02 8 1 -0.01 0.55 -0.23 -0.29 -0.10 0.03 -0.15 -0.17 0.09 9 6 0.00 -0.01 -0.02 0.03 -0.02 0.00 0.00 -0.02 0.02 10 1 -0.01 -0.55 -0.23 0.29 -0.10 -0.03 -0.15 0.17 0.09 11 1 -0.31 -0.04 0.17 -0.01 0.01 0.56 0.00 -0.05 -0.03 12 1 -0.31 0.04 0.17 0.01 0.01 -0.56 0.00 0.05 -0.03 13 6 -0.01 -0.04 0.01 0.02 0.02 -0.03 0.01 -0.01 -0.01 14 1 0.00 0.01 -0.04 -0.03 0.23 -0.10 0.01 -0.08 0.05 15 1 -0.01 -0.02 0.00 -0.01 0.01 -0.05 -0.02 0.14 -0.16 16 6 -0.01 0.04 0.01 -0.02 0.02 0.03 0.01 0.01 -0.01 17 1 0.00 0.00 -0.04 0.03 0.23 0.11 0.01 0.08 0.05 18 1 -0.01 0.02 0.00 0.01 0.01 0.05 -0.02 -0.14 -0.16 19 6 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 20 6 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.03 0.00 0.01 0.00 0.04 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1171.5893 1218.8092 1241.5657 Red. masses -- 1.1811 1.1800 2.2748 Frc consts -- 0.9552 1.0327 2.0660 IR Inten -- 0.1798 1.2498 0.3925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.07 -0.01 -0.02 2 6 0.01 0.00 -0.01 0.00 0.01 -0.04 0.06 -0.04 -0.01 3 6 -0.01 0.00 0.01 0.00 -0.01 -0.04 0.06 0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.07 0.01 -0.02 5 1 -0.04 0.06 -0.02 0.04 -0.03 -0.01 -0.10 0.06 -0.09 6 1 0.04 0.07 0.02 0.04 0.03 -0.01 -0.10 -0.06 -0.09 7 6 0.00 0.00 -0.01 -0.04 -0.03 0.01 0.14 -0.13 0.01 8 1 -0.13 -0.11 0.04 0.02 -0.02 0.01 -0.61 0.12 -0.06 9 6 0.00 0.00 0.01 -0.04 0.03 0.01 0.14 0.13 0.01 10 1 0.13 -0.11 -0.04 0.02 0.02 0.01 -0.60 -0.12 -0.06 11 1 -0.19 -0.01 0.12 0.09 0.01 0.33 0.03 0.04 0.07 12 1 0.19 -0.01 -0.12 0.09 -0.01 0.33 0.03 -0.04 0.07 13 6 -0.09 0.00 0.00 0.00 0.06 0.02 -0.01 0.04 0.01 14 1 0.05 -0.41 0.09 0.00 0.38 -0.25 -0.02 0.09 -0.02 15 1 0.03 0.46 -0.13 -0.02 0.35 -0.21 0.04 -0.04 0.14 16 6 0.09 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.04 0.01 17 1 -0.05 -0.41 -0.09 0.00 -0.38 -0.25 -0.02 -0.09 -0.02 18 1 -0.03 0.46 0.13 -0.02 -0.35 -0.21 0.04 0.04 0.14 19 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 0.04 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 23 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 -0.02 37 38 39 A A A Frequencies -- 1256.6464 1285.4096 1302.8930 Red. masses -- 1.9720 1.5843 2.7768 Frc consts -- 1.8347 1.5423 2.7772 IR Inten -- 128.2507 62.8255 180.4326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 -0.03 0.03 -0.02 -0.01 0.04 -0.02 2 6 -0.08 -0.01 -0.01 -0.04 0.02 -0.01 -0.09 -0.04 -0.01 3 6 0.08 -0.01 0.01 0.04 0.02 0.01 0.09 -0.04 0.02 4 6 -0.02 0.04 0.01 0.03 0.03 0.02 0.01 0.04 0.01 5 1 0.17 -0.22 0.10 0.14 -0.22 0.07 0.20 -0.30 0.12 6 1 -0.17 -0.22 -0.10 -0.14 -0.22 -0.07 -0.21 -0.30 -0.12 7 6 -0.09 0.02 -0.01 0.00 -0.10 0.07 -0.02 0.09 -0.11 8 1 0.42 -0.16 0.04 0.01 0.49 -0.17 -0.10 -0.40 0.11 9 6 0.09 0.02 0.01 0.00 -0.10 -0.07 0.03 0.08 0.10 10 1 -0.42 -0.16 -0.04 -0.01 0.49 0.17 0.10 -0.40 -0.11 11 1 -0.39 -0.02 -0.05 -0.36 0.01 0.05 -0.10 -0.04 -0.16 12 1 0.39 -0.02 0.05 0.36 0.01 -0.05 0.10 -0.04 0.17 13 6 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.02 0.00 14 1 0.01 0.02 -0.07 0.01 -0.02 -0.03 0.00 0.17 -0.16 15 1 0.03 -0.01 0.06 0.01 -0.01 0.04 0.03 0.08 0.00 16 6 0.02 0.00 0.01 0.02 0.00 0.01 0.01 -0.03 -0.01 17 1 -0.01 0.02 0.07 -0.01 -0.02 0.03 0.00 0.17 0.16 18 1 -0.03 -0.01 -0.06 -0.01 -0.01 -0.04 -0.03 0.07 -0.01 19 6 -0.04 -0.07 -0.05 0.03 0.04 0.01 0.11 0.10 0.06 20 6 0.04 -0.07 0.05 -0.03 0.04 -0.01 -0.11 0.10 -0.06 21 8 0.01 -0.03 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 22 8 -0.01 -0.03 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 23 8 0.00 0.15 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 40 41 42 A A A Frequencies -- 1304.5052 1316.1729 1339.6314 Red. masses -- 6.6436 2.2450 2.6813 Frc consts -- 6.6611 2.2914 2.8351 IR Inten -- 5.8732 12.0993 2.6268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.04 -0.03 -0.01 -0.01 -0.01 0.01 2 6 -0.09 -0.01 0.30 -0.07 0.00 0.19 0.00 -0.08 -0.10 3 6 -0.10 0.01 0.30 0.07 0.01 -0.19 0.00 0.08 -0.10 4 6 -0.02 0.00 -0.04 -0.04 -0.03 0.01 -0.01 0.01 0.01 5 1 -0.14 0.06 0.10 -0.11 0.16 -0.02 0.08 -0.11 0.00 6 1 -0.12 -0.03 0.11 0.11 0.16 0.02 0.08 0.12 0.00 7 6 0.17 0.17 -0.08 0.02 0.01 -0.07 0.07 0.21 -0.01 8 1 0.18 0.22 -0.09 0.22 0.00 -0.05 -0.31 -0.24 0.16 9 6 0.17 -0.18 -0.09 -0.02 0.00 0.07 0.07 -0.21 -0.01 10 1 0.17 -0.19 -0.08 -0.22 0.00 0.05 -0.31 0.24 0.16 11 1 -0.12 0.01 0.15 -0.10 0.01 0.50 -0.34 0.06 0.32 12 1 -0.13 -0.01 0.14 0.10 0.01 -0.50 -0.34 -0.06 0.32 13 6 0.01 0.25 -0.16 -0.01 0.03 0.06 0.00 -0.05 0.06 14 1 -0.02 0.06 0.04 0.02 -0.11 0.09 -0.03 0.03 0.06 15 1 -0.02 0.24 -0.18 0.02 -0.17 0.20 0.03 0.05 0.03 16 6 0.00 -0.25 -0.16 0.01 0.03 -0.06 0.00 0.05 0.06 17 1 -0.02 -0.08 0.02 -0.02 -0.11 -0.09 -0.03 -0.03 0.06 18 1 -0.01 -0.25 -0.18 -0.02 -0.17 -0.20 0.03 -0.05 0.03 19 6 0.00 0.01 0.02 0.02 0.02 0.01 0.03 0.01 0.02 20 6 0.01 -0.02 0.02 -0.02 0.02 -0.01 0.03 -0.01 0.02 21 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.07 0.01 -0.04 0.00 -0.04 0.00 -0.06 0.00 -0.03 43 44 45 A A A Frequencies -- 1354.8441 1362.8026 1390.4658 Red. masses -- 2.7683 3.2971 1.9347 Frc consts -- 2.9940 3.6079 2.2039 IR Inten -- 3.0770 64.0972 24.3043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 -0.10 0.05 -0.05 0.00 0.01 0.01 2 6 0.20 0.03 -0.01 -0.02 -0.02 0.10 -0.08 -0.04 -0.04 3 6 0.20 -0.03 -0.01 0.02 -0.02 -0.10 0.07 -0.05 0.04 4 6 -0.06 -0.01 -0.02 0.10 0.05 0.05 0.00 0.01 -0.01 5 1 -0.14 0.17 -0.11 0.14 -0.29 0.07 0.07 -0.09 0.03 6 1 -0.14 -0.17 -0.11 -0.13 -0.29 -0.07 -0.06 -0.09 -0.03 7 6 -0.11 0.03 0.02 0.21 0.01 -0.01 0.13 0.02 -0.01 8 1 0.12 -0.06 0.04 -0.18 0.00 0.01 -0.22 -0.08 0.04 9 6 -0.12 -0.03 0.02 -0.20 0.01 0.01 -0.12 0.02 0.01 10 1 0.12 0.06 0.04 0.18 0.01 -0.01 0.22 -0.08 -0.04 11 1 -0.31 -0.03 0.23 -0.05 -0.01 -0.03 -0.06 -0.04 0.00 12 1 -0.31 0.03 0.23 0.05 -0.01 0.03 0.07 -0.03 0.01 13 6 -0.03 0.13 -0.04 0.00 -0.08 0.13 -0.01 0.10 -0.07 14 1 -0.03 0.00 0.06 0.01 0.30 -0.21 0.17 -0.38 -0.05 15 1 0.10 -0.22 0.36 -0.02 0.30 -0.18 -0.15 -0.43 0.06 16 6 -0.03 -0.13 -0.05 0.00 -0.07 -0.13 0.02 0.09 0.07 17 1 -0.03 0.00 0.06 -0.01 0.30 0.21 -0.18 -0.37 0.07 18 1 0.10 0.22 0.36 0.02 0.30 0.18 0.15 -0.42 -0.05 19 6 0.01 0.00 0.00 -0.09 -0.06 -0.02 -0.04 -0.02 -0.01 20 6 0.01 0.00 0.00 0.09 -0.06 0.02 0.03 -0.02 0.00 21 8 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 22 8 0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.01 0.00 23 8 0.01 0.00 0.01 0.00 0.06 0.00 0.00 0.02 0.00 46 47 48 A A A Frequencies -- 1391.4386 1404.2481 1417.5505 Red. masses -- 2.2274 1.5735 1.2006 Frc consts -- 2.5408 1.8282 1.4214 IR Inten -- 5.0097 0.0899 9.7646 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.04 0.05 -0.03 0.03 0.00 0.00 0.00 2 6 -0.11 0.06 -0.10 -0.08 0.02 -0.03 0.00 0.00 -0.02 3 6 -0.11 -0.06 -0.11 0.08 0.02 0.03 0.00 0.00 -0.02 4 6 0.07 -0.01 0.04 -0.05 -0.03 -0.03 0.00 0.00 0.00 5 1 0.11 -0.04 0.04 -0.04 0.10 -0.02 0.00 -0.01 0.00 6 1 0.11 0.05 0.04 0.03 0.10 0.02 0.00 0.00 0.00 7 6 0.02 -0.02 0.02 0.07 0.00 0.00 0.01 0.01 0.00 8 1 -0.05 -0.03 0.02 -0.11 0.00 0.01 -0.01 -0.02 0.01 9 6 0.03 0.02 0.02 -0.07 0.00 0.00 0.01 -0.01 0.00 10 1 -0.06 0.03 0.03 0.11 0.00 -0.01 -0.01 0.02 0.01 11 1 0.18 -0.04 0.31 -0.08 0.02 -0.06 -0.01 0.00 0.08 12 1 0.18 0.04 0.31 0.08 0.02 0.06 -0.01 0.00 0.08 13 6 0.01 0.12 -0.03 -0.02 -0.04 -0.07 0.00 0.07 0.05 14 1 -0.10 -0.18 0.41 -0.27 0.21 0.29 0.29 -0.29 -0.28 15 1 0.11 -0.08 0.24 0.33 0.17 0.33 -0.32 -0.29 -0.23 16 6 0.01 -0.12 -0.03 0.02 -0.04 0.07 0.00 -0.07 0.05 17 1 -0.09 0.20 0.41 0.27 0.21 -0.29 0.29 0.28 -0.28 18 1 0.10 0.10 0.25 -0.33 0.17 -0.33 -0.32 0.29 -0.23 19 6 -0.05 -0.03 -0.03 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 20 6 -0.05 0.03 -0.03 0.02 -0.01 0.00 -0.02 0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.04 0.00 0.02 0.00 0.01 0.00 0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1418.5902 1419.8785 1813.0497 Red. masses -- 2.1763 7.4616 8.4099 Frc consts -- 2.5803 8.8631 16.2878 IR Inten -- 2.2047 139.9003 0.0222 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.07 0.07 0.05 0.01 0.02 -0.05 0.57 -0.03 2 6 -0.11 0.06 -0.06 -0.07 0.06 -0.05 0.01 -0.05 0.00 3 6 0.11 0.06 0.05 -0.08 -0.06 -0.05 0.01 0.05 0.00 4 6 -0.13 -0.07 -0.07 0.06 -0.01 0.02 -0.05 -0.57 -0.03 5 1 -0.11 0.28 -0.06 0.07 -0.02 0.04 0.28 0.13 0.14 6 1 0.11 0.28 0.06 0.07 0.00 0.04 0.28 -0.13 0.14 7 6 0.02 -0.02 0.01 -0.13 -0.05 -0.04 0.01 0.01 0.00 8 1 -0.04 0.05 -0.01 -0.14 0.22 -0.11 0.00 -0.01 0.00 9 6 -0.02 -0.01 -0.01 -0.13 0.05 -0.04 0.01 -0.01 0.00 10 1 0.04 0.04 0.01 -0.14 -0.22 -0.12 0.00 0.01 0.00 11 1 -0.10 0.04 -0.07 0.18 -0.04 0.07 0.19 0.01 0.10 12 1 0.11 0.05 0.08 0.18 0.04 0.06 0.19 -0.01 0.10 13 6 -0.01 -0.03 0.08 0.01 0.07 0.01 0.00 -0.01 0.01 14 1 0.19 0.11 -0.43 0.08 -0.23 0.08 0.01 0.01 -0.02 15 1 -0.19 0.04 -0.27 -0.09 -0.16 -0.01 0.00 0.01 -0.01 16 6 0.01 -0.03 -0.08 0.01 -0.07 0.01 0.00 0.01 0.01 17 1 -0.18 0.12 0.42 0.09 0.22 0.06 0.01 -0.01 -0.02 18 1 0.18 0.05 0.26 -0.10 0.16 -0.02 0.00 -0.01 -0.01 19 6 0.00 0.00 0.00 0.34 0.22 0.16 0.00 0.00 0.00 20 6 0.00 0.00 0.01 0.34 -0.22 0.16 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.27 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2096.4387 2173.1073 3022.3618 Red. masses -- 13.1951 13.0430 1.0901 Frc consts -- 34.1687 36.2902 5.8667 IR Inten -- 552.7774 100.7083 0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.04 -0.04 0.02 0.06 0.00 0.03 0.00 0.00 0.00 8 1 0.01 0.01 -0.04 0.00 0.02 -0.01 0.00 0.00 0.01 9 6 -0.04 -0.04 -0.02 0.06 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.44 0.19 0.24 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.16 -0.25 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.44 0.19 -0.24 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.16 0.25 19 6 -0.30 0.48 -0.14 -0.26 0.53 -0.12 0.00 0.00 0.00 20 6 0.30 0.48 0.14 -0.26 -0.53 -0.12 0.00 0.00 0.00 21 8 0.17 -0.34 0.08 0.16 -0.32 0.07 0.00 0.00 0.00 22 8 -0.17 -0.34 -0.08 0.16 0.32 0.07 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3044.6152 3056.5779 3064.4413 Red. masses -- 1.0968 1.0724 1.0727 Frc consts -- 5.9904 5.9030 5.9350 IR Inten -- 9.4183 9.6491 55.2274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.02 -0.05 8 1 0.00 -0.01 -0.02 0.02 0.25 0.66 0.02 0.25 0.65 9 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.05 10 1 0.00 0.01 -0.02 -0.02 0.25 -0.65 0.02 -0.26 0.66 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 13 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.45 0.20 0.25 0.00 0.00 0.00 0.01 0.01 0.01 15 1 0.32 -0.16 -0.24 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.45 -0.20 0.25 0.00 0.00 0.00 0.01 -0.01 0.01 18 1 0.32 0.16 -0.24 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3085.1377 3086.3246 3102.6668 Red. masses -- 1.0737 1.0745 1.0483 Frc consts -- 6.0213 6.0301 5.9458 IR Inten -- 34.6486 1.3076 5.7784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.02 0.02 0.01 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 -0.02 -0.05 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 0.02 -0.05 0.00 0.00 0.01 11 1 -0.02 0.70 -0.01 -0.02 0.70 -0.01 0.00 -0.08 0.00 12 1 0.02 0.71 0.01 -0.02 -0.69 -0.01 0.00 0.08 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.04 14 1 -0.02 -0.01 -0.01 -0.04 -0.02 -0.02 -0.37 -0.14 -0.17 15 1 0.02 -0.01 -0.01 0.05 -0.02 -0.03 0.44 -0.18 -0.28 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.04 17 1 0.02 -0.01 0.01 -0.04 0.02 -0.02 -0.37 0.14 -0.17 18 1 -0.02 -0.01 0.01 0.05 0.02 -0.03 0.44 0.18 -0.28 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3105.0931 3223.2655 3235.4955 Red. masses -- 1.0514 1.0778 1.0914 Frc consts -- 5.9725 6.5975 6.7317 IR Inten -- 3.4587 45.5440 37.4786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.04 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.04 0.02 -0.04 0.04 -0.02 5 1 0.00 0.00 0.00 0.51 0.42 0.25 0.51 0.42 0.25 6 1 0.00 0.00 0.00 -0.51 0.42 -0.25 0.51 -0.42 0.25 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 12 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 13 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.39 0.15 0.18 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.43 0.18 0.28 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.39 0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.43 0.18 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1392.163551998.260572676.06976 X 0.99999 0.00000 -0.00423 Y 0.00000 1.00000 0.00000 Z 0.00423 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06222 0.04334 0.03237 Rotational constants (GHZ): 1.29636 0.90316 0.67440 Zero-point vibrational energy 503087.1 (Joules/Mol) 120.24069 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.28 213.48 242.62 281.73 384.54 (Kelvin) 493.97 555.74 582.46 648.97 725.45 842.67 905.57 937.59 939.15 996.08 1055.39 1158.39 1188.92 1228.21 1382.83 1398.02 1429.93 1468.79 1480.41 1491.88 1558.88 1564.21 1613.95 1618.27 1628.62 1652.87 1661.57 1679.38 1685.65 1753.59 1786.33 1808.03 1849.42 1874.57 1876.89 1893.68 1927.43 1949.32 1960.77 2000.57 2001.97 2020.40 2039.54 2041.03 2042.89 2608.57 3016.30 3126.61 4348.50 4380.52 4397.73 4409.04 4438.82 4440.53 4464.04 4467.53 4637.55 4655.15 Zero-point correction= 0.191616 (Hartree/Particle) Thermal correction to Energy= 0.200596 Thermal correction to Enthalpy= 0.201540 Thermal correction to Gibbs Free Energy= 0.157023 Sum of electronic and zero-point Energies= 0.031707 Sum of electronic and thermal Energies= 0.040687 Sum of electronic and thermal Enthalpies= 0.041631 Sum of electronic and thermal Free Energies= -0.002886 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.876 36.457 93.694 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.388 Vibrational 124.098 30.495 21.868 Vibration 1 0.598 1.968 4.142 Vibration 2 0.618 1.904 2.693 Vibration 3 0.625 1.881 2.451 Vibration 4 0.636 1.846 2.172 Vibration 5 0.672 1.733 1.614 Vibration 6 0.722 1.589 1.197 Vibration 7 0.755 1.500 1.015 Vibration 8 0.770 1.460 0.945 Vibration 9 0.810 1.359 0.793 Vibration 10 0.859 1.241 0.648 Vibration 11 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.595085D-72 -72.225421 -166.305178 Total V=0 0.815668D+16 15.911513 36.637614 Vib (Bot) 0.652374D-86 -86.185503 -198.449455 Vib (Bot) 1 0.292974D+01 0.466829 1.074913 Vib (Bot) 2 0.136721D+01 0.135836 0.312774 Vib (Bot) 3 0.119561D+01 0.077591 0.178660 Vib (Bot) 4 0.101991D+01 0.008564 0.019719 Vib (Bot) 5 0.724105D+00 -0.140199 -0.322819 Vib (Bot) 6 0.539696D+00 -0.267851 -0.616750 Vib (Bot) 7 0.466033D+00 -0.331583 -0.763499 Vib (Bot) 8 0.438711D+00 -0.357822 -0.823915 Vib (Bot) 9 0.379860D+00 -0.420377 -0.967954 Vib (Bot) 10 0.324738D+00 -0.488467 -1.124736 Vib (Bot) 11 0.258696D+00 -0.587210 -1.352101 Vib (V=0) 0.894193D+02 1.951431 4.493337 Vib (V=0) 1 0.347210D+01 0.540592 1.244759 Vib (V=0) 2 0.195577D+01 0.291318 0.670785 Vib (V=0) 3 0.179595D+01 0.254295 0.585536 Vib (V=0) 4 0.163588D+01 0.213752 0.492181 Vib (V=0) 5 0.137996D+01 0.139866 0.322054 Vib (V=0) 6 0.123571D+01 0.091917 0.211647 Vib (V=0) 7 0.118351D+01 0.073172 0.168485 Vib (V=0) 8 0.116518D+01 0.066394 0.152877 Vib (V=0) 9 0.112793D+01 0.052281 0.120382 Vib (V=0) 10 0.109620D+01 0.039890 0.091850 Vib (V=0) 11 0.106296D+01 0.026517 0.061057 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.976712D+06 5.989766 13.791947 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161690 -0.000265146 0.000090514 2 6 -0.000093117 -0.000081871 0.000064125 3 6 -0.000119209 0.000030153 0.000069546 4 6 -0.000038407 0.000298979 -0.000064024 5 1 -0.000022859 0.000008294 -0.000019819 6 1 -0.000018512 -0.000027628 -0.000006314 7 6 -0.000049334 0.000077849 -0.000103890 8 1 -0.000008611 -0.000007978 0.000003397 9 6 -0.000021005 -0.000073177 -0.000072055 10 1 -0.000016863 -0.000001299 -0.000009792 11 1 0.000017047 0.000007227 -0.000002881 12 1 0.000007764 0.000004570 0.000000172 13 6 0.000010422 0.000004349 -0.000024629 14 1 -0.000005214 -0.000000831 0.000011287 15 1 0.000000152 -0.000004033 0.000003070 16 6 -0.000003057 -0.000014028 -0.000027955 17 1 0.000005525 0.000000859 0.000011119 18 1 0.000003367 0.000010710 0.000001076 19 6 0.000011889 0.000031539 -0.000025571 20 6 -0.000116591 0.000191475 -0.000049227 21 8 0.000117871 -0.000102443 0.000064529 22 8 -0.000024539 0.000019624 -0.000001888 23 8 0.000201588 -0.000107195 0.000089209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298979 RMS 0.000077898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000251802 RMS 0.000037680 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 --- 0.00244 0.00530 0.00693 0.01100 0.01458 Eigenvalues --- 0.01501 0.02009 0.02525 0.02532 0.02891 Eigenvalues --- 0.03144 0.03670 0.03762 0.03903 0.04056 Eigenvalues --- 0.04177 0.04292 0.04448 0.04687 0.04782 Eigenvalues --- 0.05093 0.05432 0.06865 0.07221 0.07347 Eigenvalues --- 0.07954 0.08335 0.08607 0.09087 0.10255 Eigenvalues --- 0.10473 0.10832 0.11613 0.14201 0.16827 Eigenvalues --- 0.17300 0.19694 0.21972 0.27958 0.29770 Eigenvalues --- 0.29990 0.31497 0.31730 0.32134 0.32299 Eigenvalues --- 0.32396 0.33308 0.33682 0.35092 0.35814 Eigenvalues --- 0.36042 0.36475 0.37468 0.37509 0.39253 Eigenvalues --- 0.40583 0.42270 0.42641 0.52026 0.58119 Eigenvalues --- 0.70529 1.18774 1.19700 Angle between quadratic step and forces= 64.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023554 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84309 -0.00006 0.00000 -0.00023 -0.00023 2.84286 R2 2.53949 0.00024 0.00000 0.00043 0.00043 2.53992 R3 2.06571 0.00001 0.00000 0.00001 0.00001 2.06572 R4 2.90244 0.00010 0.00000 0.00038 0.00038 2.90282 R5 2.11300 0.00000 0.00000 -0.00002 -0.00002 2.11298 R6 2.90101 0.00000 0.00000 -0.00009 -0.00009 2.90093 R7 2.84303 -0.00004 0.00000 -0.00017 -0.00017 2.84286 R8 2.90250 0.00007 0.00000 0.00031 0.00031 2.90282 R9 2.11300 0.00000 0.00000 -0.00002 -0.00002 2.11298 R10 2.90101 0.00000 0.00000 -0.00008 -0.00008 2.90093 R11 2.06570 0.00001 0.00000 0.00002 0.00002 2.06572 R12 2.11838 0.00000 0.00000 -0.00003 -0.00003 2.11834 R13 2.92794 0.00005 0.00000 -0.00018 -0.00018 2.92776 R14 2.85500 0.00014 0.00000 0.00027 0.00027 2.85527 R15 2.11833 0.00001 0.00000 0.00002 0.00002 2.11834 R16 2.85512 0.00009 0.00000 0.00015 0.00015 2.85527 R17 2.11776 0.00000 0.00000 -0.00001 -0.00001 2.11776 R18 2.11490 0.00000 0.00000 0.00003 0.00003 2.11493 R19 2.88258 0.00004 0.00000 0.00001 0.00001 2.88260 R20 2.11772 0.00001 0.00000 0.00004 0.00004 2.11776 R21 2.11494 -0.00001 0.00000 -0.00001 -0.00001 2.11493 R22 2.30511 0.00017 0.00000 0.00014 0.00014 2.30525 R23 2.64277 0.00004 0.00000 -0.00005 -0.00005 2.64272 R24 2.30530 0.00002 0.00000 -0.00005 -0.00005 2.30525 R25 2.64216 0.00025 0.00000 0.00056 0.00056 2.64272 A1 1.99366 -0.00001 0.00000 0.00004 0.00004 1.99370 A2 2.08809 0.00003 0.00000 0.00041 0.00041 2.08849 A3 2.20137 -0.00003 0.00000 -0.00044 -0.00044 2.20093 A4 1.86151 0.00000 0.00000 -0.00021 -0.00021 1.86130 A5 1.96571 -0.00001 0.00000 0.00021 0.00021 1.96592 A6 1.87563 0.00000 0.00000 0.00011 0.00011 1.87575 A7 1.92612 0.00000 0.00000 -0.00010 -0.00010 1.92602 A8 1.89656 -0.00002 0.00000 -0.00009 -0.00009 1.89647 A9 1.93530 0.00002 0.00000 0.00006 0.00006 1.93535 A10 1.86159 -0.00001 0.00000 -0.00029 -0.00029 1.86130 A11 1.96565 0.00000 0.00000 0.00028 0.00028 1.96592 A12 1.87566 0.00001 0.00000 0.00009 0.00009 1.87575 A13 1.92617 0.00000 0.00000 -0.00016 -0.00016 1.92602 A14 1.89649 -0.00002 0.00000 -0.00002 -0.00002 1.89647 A15 1.93527 0.00002 0.00000 0.00008 0.00008 1.93535 A16 1.99367 -0.00001 0.00000 0.00003 0.00003 1.99370 A17 2.20137 -0.00003 0.00000 -0.00044 -0.00044 2.20093 A18 2.08808 0.00004 0.00000 0.00041 0.00041 2.08849 A19 1.91480 0.00000 0.00000 -0.00016 -0.00016 1.91463 A20 1.91249 0.00000 0.00000 0.00004 0.00004 1.91254 A21 1.97572 -0.00003 0.00000 -0.00020 -0.00020 1.97553 A22 1.94207 0.00000 0.00000 0.00012 0.00012 1.94219 A23 1.90047 -0.00001 0.00000 0.00009 0.00009 1.90056 A24 1.81694 0.00003 0.00000 0.00014 0.00014 1.81707 A25 1.91244 0.00002 0.00000 0.00010 0.00010 1.91254 A26 1.91481 0.00000 0.00000 -0.00017 -0.00017 1.91463 A27 1.97566 -0.00002 0.00000 -0.00014 -0.00014 1.97553 A28 1.94210 0.00000 0.00000 0.00008 0.00008 1.94219 A29 1.81705 0.00000 0.00000 0.00002 0.00002 1.81707 A30 1.90043 0.00001 0.00000 0.00013 0.00013 1.90056 A31 1.90785 0.00000 0.00000 0.00011 0.00011 1.90797 A32 1.90339 0.00000 0.00000 -0.00003 -0.00003 1.90336 A33 1.92095 0.00002 0.00000 0.00009 0.00009 1.92104 A34 1.87807 0.00000 0.00000 -0.00007 -0.00007 1.87800 A35 1.92709 -0.00001 0.00000 0.00000 0.00000 1.92709 A36 1.92580 0.00000 0.00000 -0.00010 -0.00010 1.92569 A37 1.92096 0.00002 0.00000 0.00008 0.00008 1.92104 A38 1.90792 0.00000 0.00000 0.00005 0.00005 1.90797 A39 1.90330 0.00000 0.00000 0.00006 0.00006 1.90336 A40 1.92711 -0.00001 0.00000 -0.00002 -0.00002 1.92709 A41 1.92580 -0.00001 0.00000 -0.00010 -0.00010 1.92569 A42 1.87807 0.00000 0.00000 -0.00008 -0.00008 1.87800 A43 2.32529 0.00000 0.00000 -0.00003 -0.00003 2.32526 A44 1.93845 0.00000 0.00000 -0.00004 -0.00004 1.93841 A45 2.01929 0.00000 0.00000 0.00007 0.00007 2.01936 A46 2.32523 -0.00002 0.00000 0.00004 0.00004 2.32526 A47 1.93848 -0.00001 0.00000 -0.00007 -0.00007 1.93841 A48 2.01933 0.00004 0.00000 0.00003 0.00003 2.01936 A49 1.91357 -0.00002 0.00000 -0.00005 -0.00005 1.91352 D1 -1.02628 0.00000 0.00000 0.00014 0.00014 -1.02614 D2 3.14146 0.00000 0.00000 0.00028 0.00028 -3.14145 D3 1.00495 -0.00001 0.00000 -0.00001 -0.00001 1.00494 D4 2.12764 0.00000 0.00000 -0.00026 -0.00026 2.12738 D5 0.01220 0.00000 0.00000 -0.00013 -0.00013 0.01207 D6 -2.12431 -0.00002 0.00000 -0.00042 -0.00042 -2.12473 D7 0.00033 -0.00001 0.00000 -0.00033 -0.00033 0.00000 D8 -3.12861 0.00000 0.00000 -0.00016 -0.00016 -3.12877 D9 3.12865 0.00000 0.00000 0.00011 0.00011 3.12877 D10 -0.00028 0.00001 0.00000 0.00028 0.00028 0.00000 D11 -1.16194 0.00001 0.00000 0.00009 0.00009 -1.16185 D12 0.97507 0.00001 0.00000 0.00015 0.00015 0.97522 D13 2.99457 0.00003 0.00000 0.00023 0.00023 2.99480 D14 0.97853 0.00000 0.00000 0.00016 0.00016 0.97869 D15 3.11553 0.00000 0.00000 0.00023 0.00023 3.11576 D16 -1.14815 0.00003 0.00000 0.00030 0.00030 -1.14784 D17 3.10403 0.00001 0.00000 0.00011 0.00011 3.10413 D18 -1.04215 0.00001 0.00000 0.00017 0.00017 -1.04198 D19 0.97735 0.00004 0.00000 0.00025 0.00025 0.97760 D20 -0.96091 0.00000 0.00000 0.00035 0.00035 -0.96057 D21 -3.08033 0.00000 0.00000 0.00028 0.00028 -3.08005 D22 1.15393 0.00000 0.00000 0.00031 0.00031 1.15424 D23 1.04714 -0.00001 0.00000 0.00012 0.00012 1.04726 D24 -1.07228 -0.00001 0.00000 0.00005 0.00005 -1.07222 D25 -3.12119 0.00000 0.00000 0.00008 0.00008 -3.12111 D26 -3.11615 0.00000 0.00000 -0.00003 -0.00003 -3.11619 D27 1.04761 0.00000 0.00000 -0.00010 -0.00010 1.04752 D28 -1.00131 0.00000 0.00000 -0.00007 -0.00007 -1.00138 D29 1.02586 0.00001 0.00000 0.00028 0.00028 1.02614 D30 -2.12749 0.00000 0.00000 0.00011 0.00011 -2.12738 D31 3.14139 0.00000 0.00000 0.00006 0.00006 3.14145 D32 -0.01196 -0.00001 0.00000 -0.00010 -0.00011 -0.01207 D33 -1.00534 0.00003 0.00000 0.00040 0.00040 -1.00494 D34 2.12450 0.00002 0.00000 0.00023 0.00023 2.12473 D35 -0.97522 -0.00002 0.00000 0.00000 0.00000 -0.97522 D36 1.16180 0.00000 0.00000 0.00006 0.00006 1.16185 D37 -2.99480 -0.00001 0.00000 0.00000 0.00000 -2.99480 D38 -3.11569 -0.00001 0.00000 -0.00006 -0.00006 -3.11576 D39 -0.97868 0.00000 0.00000 -0.00001 -0.00001 -0.97869 D40 1.14791 -0.00001 0.00000 -0.00007 -0.00007 1.14784 D41 1.04203 -0.00002 0.00000 -0.00005 -0.00005 1.04198 D42 -3.10413 -0.00001 0.00000 0.00000 0.00000 -3.10413 D43 -0.97755 -0.00002 0.00000 -0.00005 -0.00005 -0.97760 D44 3.07990 -0.00001 0.00000 0.00016 0.00016 3.08005 D45 -1.15436 -0.00001 0.00000 0.00012 0.00012 -1.15424 D46 0.96054 0.00000 0.00000 0.00002 0.00002 0.96057 D47 1.07177 0.00001 0.00000 0.00045 0.00045 1.07222 D48 3.12070 0.00001 0.00000 0.00041 0.00041 3.12111 D49 -1.04758 0.00001 0.00000 0.00032 0.00032 -1.04726 D50 -1.04813 0.00001 0.00000 0.00061 0.00061 -1.04752 D51 1.00080 0.00001 0.00000 0.00057 0.00057 1.00137 D52 3.11571 0.00001 0.00000 0.00048 0.00048 3.11619 D53 0.00015 0.00001 0.00000 -0.00015 -0.00015 0.00000 D54 -2.12053 0.00000 0.00000 -0.00005 -0.00005 -2.12058 D55 2.11832 -0.00001 0.00000 -0.00025 -0.00025 2.11806 D56 2.12083 0.00001 0.00000 -0.00025 -0.00025 2.12058 D57 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D58 -2.04419 -0.00001 0.00000 -0.00035 -0.00035 -2.04454 D59 -2.11805 0.00002 0.00000 -0.00002 -0.00002 -2.11806 D60 2.04446 0.00001 0.00000 0.00008 0.00008 2.04454 D61 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D62 1.07258 -0.00001 0.00000 -0.00039 -0.00039 1.07219 D63 -2.08908 0.00000 0.00000 0.00005 0.00005 -2.08903 D64 -1.06210 0.00001 0.00000 -0.00011 -0.00011 -1.06221 D65 2.05943 0.00002 0.00000 0.00033 0.00033 2.05976 D66 -3.13507 -0.00001 0.00000 -0.00036 -0.00036 -3.13543 D67 -0.01354 0.00000 0.00000 0.00008 0.00008 -0.01346 D68 -1.07258 0.00001 0.00000 0.00039 0.00039 -1.07219 D69 2.08886 0.00001 0.00000 0.00018 0.00018 2.08903 D70 3.13509 0.00000 0.00000 0.00034 0.00034 3.13543 D71 0.01334 0.00000 0.00000 0.00012 0.00012 0.01346 D72 1.06204 0.00000 0.00000 0.00017 0.00017 1.06221 D73 -2.05971 -0.00001 0.00000 -0.00005 -0.00005 -2.05976 D74 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D75 2.10824 0.00000 0.00000 -0.00021 -0.00021 2.10803 D76 -2.10101 -0.00001 0.00000 -0.00039 -0.00039 -2.10139 D77 -2.10751 -0.00001 0.00000 -0.00052 -0.00052 -2.10803 D78 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D79 2.07435 -0.00001 0.00000 -0.00059 -0.00059 2.07376 D80 2.10176 0.00000 0.00000 -0.00037 -0.00037 2.10139 D81 -2.07350 0.00001 0.00000 -0.00026 -0.00026 -2.07376 D82 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D83 0.02267 0.00000 0.00000 -0.00001 -0.00001 0.02266 D84 -3.13515 0.00001 0.00000 0.00035 0.00035 -3.13480 D85 -0.02259 0.00000 0.00000 -0.00007 -0.00007 -0.02266 D86 3.13505 0.00000 0.00000 -0.00025 -0.00025 3.13480 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000855 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.971599D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5045 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3438 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5359 -DE/DX = 0.0001 ! ! R5 R(2,12) 1.1182 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5352 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5045 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5359 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.1182 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5351 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0931 -DE/DX = 0.0 ! ! R12 R(7,8) 1.121 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5494 -DE/DX = 0.0001 ! ! R14 R(7,19) 1.5108 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.121 -DE/DX = 0.0 ! ! R16 R(9,20) 1.5109 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.1207 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1192 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5254 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1206 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1192 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2198 -DE/DX = 0.0002 ! ! R23 R(19,23) 1.3985 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2199 -DE/DX = 0.0 ! ! R25 R(20,23) 1.3982 -DE/DX = 0.0003 ! ! A1 A(2,1,4) 114.2283 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6385 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.1289 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.6567 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.6269 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.4659 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.3583 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.6651 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.8843 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.6612 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.6232 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.4674 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.3616 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.6608 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.883 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2288 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.1292 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6381 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.7098 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5778 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.2007 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.2724 -DE/DX = 0.0 ! ! A23 A(8,7,19) 108.8891 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.1027 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5747 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.7103 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.1972 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.2744 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.1095 -DE/DX = 0.0 ! ! A30 A(10,9,20) 108.8867 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.3119 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.0564 -DE/DX = 0.0 ! ! A33 A(3,13,16) 110.0624 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.6054 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.4142 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.3402 -DE/DX = 0.0 ! ! A37 A(2,16,13) 110.0628 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.3155 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.0509 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.4153 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.3401 -DE/DX = 0.0 ! ! A42 A(17,16,18) 107.6057 -DE/DX = 0.0 ! ! A43 A(7,19,21) 133.2296 -DE/DX = 0.0 ! ! A44 A(7,19,23) 111.065 -DE/DX = 0.0 ! ! A45 A(21,19,23) 115.6967 -DE/DX = 0.0 ! ! A46 A(9,20,22) 133.2256 -DE/DX = 0.0 ! ! A47 A(9,20,23) 111.0669 -DE/DX = 0.0 ! ! A48 A(22,20,23) 115.6989 -DE/DX = 0.0 ! ! A49 A(19,23,20) 109.6395 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.8016 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -180.0074 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.5794 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.9049 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.6991 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.7141 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0189 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.256 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.2586 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0163 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -66.5743 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8671 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 171.5762 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 56.0655 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.5069 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.784 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 177.8475 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -59.7111 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 55.998 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -55.0563 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.4902 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.1155 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 59.9969 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.4369 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.8313 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.5425 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 60.0237 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.3707 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.7775 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.8963 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.9882 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.6855 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.6015 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.7248 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8761 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 66.566 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -171.5896 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.5162 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -56.074 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.7703 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 59.7041 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -177.8538 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -56.0094 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.465 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.14 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 55.0351 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.4079 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.8029 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.022 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -60.0532 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.3418 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.517 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0085 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.4972 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 121.3706 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5144 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0087 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -117.1236 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -121.3553 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 117.139 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0068 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 61.4544 -DE/DX = 0.0 ! ! D63 D(2,7,19,23) -119.6955 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) -60.8536 -DE/DX = 0.0 ! ! D65 D(8,7,19,23) 117.9964 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) -179.6261 -DE/DX = 0.0 ! ! D67 D(9,7,19,23) -0.776 -DE/DX = 0.0 ! ! D68 D(3,9,20,22) -61.4545 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) 119.6827 -DE/DX = 0.0 ! ! D70 D(7,9,20,22) 179.6272 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 0.7644 -DE/DX = 0.0 ! ! D72 D(10,9,20,22) 60.8501 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) -118.0127 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0183 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 120.7935 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -120.3788 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -120.7514 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0238 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.8515 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 120.4221 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.8027 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.025 -DE/DX = 0.0 ! ! D83 D(7,19,23,20) 1.299 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) -179.6308 -DE/DX = 0.0 ! ! D85 D(9,20,23,19) -1.2942 -DE/DX = 0.0 ! ! 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(ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 0 minutes 10.7 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 13:42:48 2013.