Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %chk=H:\2017-2018 labs\computational\excercise 2\product\exo\product_min_B3LYP.c hk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02141 0.67041 -0.65946 C 0.79322 1.30229 -0.03041 C 0.79286 -1.30239 -0.02882 C 2.02122 -0.6716 -0.6587 H 2.80183 1.30736 -1.04374 H 2.80134 -1.30924 -1.04242 C -0.41776 0.77832 -0.85105 H -0.45619 1.23007 -1.86069 C -0.41781 -0.77912 -0.85033 H -0.45576 -1.23191 -1.85955 H 0.81814 -2.4092 -0.03934 H 0.81882 2.40908 -0.04231 C 0.69373 -0.77124 1.42471 H -0.22482 -1.16562 1.89507 H 1.54054 -1.15808 2.01736 C 0.69386 0.77295 1.42378 H -0.22473 1.16807 1.89349 H 1.54065 1.16037 2.01606 O -1.67565 -1.1578 -0.25113 O -1.67517 1.15777 -0.25138 C -2.29478 0.00017 0.33653 H -2.11922 0.00039 1.42149 H -3.34975 0.00024 0.02708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 estimate D2E/DX2 ! ! R2 R(1,4) 1.342 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5539 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5507 estimate D2E/DX2 ! ! R7 R(3,4) 1.5177 estimate D2E/DX2 ! ! R8 R(3,9) 1.5538 estimate D2E/DX2 ! ! R9 R(3,11) 1.1072 estimate D2E/DX2 ! ! R10 R(3,13) 1.5507 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1068 estimate D2E/DX2 ! ! R13 R(7,9) 1.5574 estimate D2E/DX2 ! ! R14 R(7,20) 1.4438 estimate D2E/DX2 ! ! R15 R(9,10) 1.1068 estimate D2E/DX2 ! ! R16 R(9,19) 1.4438 estimate D2E/DX2 ! ! R17 R(13,14) 1.1048 estimate D2E/DX2 ! ! R18 R(13,15) 1.1036 estimate D2E/DX2 ! ! R19 R(13,16) 1.5442 estimate D2E/DX2 ! ! R20 R(16,17) 1.1048 estimate D2E/DX2 ! ! R21 R(16,18) 1.1036 estimate D2E/DX2 ! ! R22 R(19,21) 1.4386 estimate D2E/DX2 ! ! R23 R(20,21) 1.4386 estimate D2E/DX2 ! ! R24 R(21,22) 1.0991 estimate D2E/DX2 ! ! R25 R(21,23) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5822 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1776 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.2338 estimate D2E/DX2 ! ! A4 A(1,2,7) 105.7464 estimate D2E/DX2 ! ! A5 A(1,2,12) 113.144 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.3617 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4529 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.2818 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.659 estimate D2E/DX2 ! ! A10 A(4,3,9) 105.7367 estimate D2E/DX2 ! ! A11 A(4,3,11) 113.1452 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.3611 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4517 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.2936 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.6577 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5798 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.2364 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1776 estimate D2E/DX2 ! ! A19 A(2,7,8) 111.7901 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6932 estimate D2E/DX2 ! ! A21 A(2,7,20) 111.761 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.1166 estimate D2E/DX2 ! ! A23 A(8,7,20) 103.968 estimate D2E/DX2 ! ! A24 A(9,7,20) 105.2237 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6931 estimate D2E/DX2 ! ! A26 A(3,9,10) 111.7799 estimate D2E/DX2 ! ! A27 A(3,9,19) 111.7805 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.1219 estimate D2E/DX2 ! ! A29 A(7,9,19) 105.2181 estimate D2E/DX2 ! ! A30 A(10,9,19) 103.9602 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.2665 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.5265 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9958 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5113 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.9347 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.5347 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9938 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.2617 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.5282 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.9355 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.536 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.5144 estimate D2E/DX2 ! ! A43 A(9,19,21) 109.4726 estimate D2E/DX2 ! ! A44 A(7,20,21) 109.4723 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1815 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5523 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3405 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.539 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3506 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5393 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.0665 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9119 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.5247 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.797 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7754 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.6118 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0045 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.0785 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.0608 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0132 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -71.6876 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.935 estimate D2E/DX2 ! ! D13 D(1,2,7,20) 172.2417 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 51.0642 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.6868 estimate D2E/DX2 ! ! D16 D(12,2,7,20) -65.0065 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 173.0285 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.3489 estimate D2E/DX2 ! ! D19 D(16,2,7,20) 56.9578 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7183 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -176.7187 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.9584 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.5248 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -62.4756 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -178.7986 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.6351 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3645 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -56.9584 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.08 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -121.7754 estimate D2E/DX2 ! ! D31 D(11,3,4,1) -179.9057 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7611 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.5197 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.6249 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -55.9641 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 71.6576 estimate D2E/DX2 ! ! D37 D(4,3,9,19) -172.2754 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.7106 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -51.0889 estimate D2E/DX2 ! ! D40 D(11,3,9,19) 64.978 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.3197 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -173.0586 estimate D2E/DX2 ! ! D43 D(13,3,9,19) -56.9917 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.7286 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.9505 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7248 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 62.4914 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 178.8123 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5124 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3542 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 56.9667 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.642 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0185 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -126.2852 estimate D2E/DX2 ! ! D55 D(2,7,9,19) 120.4023 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 126.3319 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0282 estimate D2E/DX2 ! ! D58 D(8,7,9,19) -113.2843 estimate D2E/DX2 ! ! D59 D(20,7,9,3) -120.3454 estimate D2E/DX2 ! ! D60 D(20,7,9,10) 113.3509 estimate D2E/DX2 ! ! D61 D(20,7,9,19) 0.0383 estimate D2E/DX2 ! ! D62 D(2,7,20,21) -107.7946 estimate D2E/DX2 ! ! D63 D(8,7,20,21) 131.4644 estimate D2E/DX2 ! ! D64 D(9,7,20,21) 11.1962 estimate D2E/DX2 ! ! D65 D(3,9,19,21) 107.7378 estimate D2E/DX2 ! ! D66 D(7,9,19,21) -11.2599 estimate D2E/DX2 ! ! D67 D(10,9,19,21) -131.5279 estimate D2E/DX2 ! ! D68 D(3,13,16,2) -0.0051 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.9958 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -121.0792 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -121.0129 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.012 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.913 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 121.0674 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.9317 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.0067 estimate D2E/DX2 ! ! D77 D(9,19,21,20) 18.4674 estimate D2E/DX2 ! ! D78 D(9,19,21,22) -100.303 estimate D2E/DX2 ! ! D79 D(9,19,21,23) 133.5266 estimate D2E/DX2 ! ! D80 D(7,20,21,19) -18.4405 estimate D2E/DX2 ! ! D81 D(7,20,21,22) 100.3386 estimate D2E/DX2 ! ! D82 D(7,20,21,23) -133.493 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021410 0.670405 -0.659455 2 6 0 0.793220 1.302294 -0.030406 3 6 0 0.792863 -1.302388 -0.028816 4 6 0 2.021224 -0.671598 -0.658697 5 1 0 2.801828 1.307364 -1.043738 6 1 0 2.801344 -1.309240 -1.042423 7 6 0 -0.417763 0.778320 -0.851051 8 1 0 -0.456192 1.230072 -1.860694 9 6 0 -0.417807 -0.779121 -0.850327 10 1 0 -0.455764 -1.231910 -1.859546 11 1 0 0.818140 -2.409201 -0.039341 12 1 0 0.818817 2.409079 -0.042311 13 6 0 0.693726 -0.771244 1.424706 14 1 0 -0.224824 -1.165620 1.895073 15 1 0 1.540536 -1.158083 2.017359 16 6 0 0.693859 0.772954 1.423781 17 1 0 -0.224725 1.168070 1.893485 18 1 0 1.540645 1.160374 2.016055 19 8 0 -1.675648 -1.157800 -0.251133 20 8 0 -1.675167 1.157768 -0.251375 21 6 0 -2.294784 0.000165 0.336526 22 1 0 -2.119221 0.000390 1.421492 23 1 0 -3.349748 0.000235 0.027079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517708 0.000000 3 C 2.408100 2.604683 0.000000 4 C 1.342003 2.408110 1.517734 0.000000 5 H 1.078166 2.249750 3.446275 2.161918 0.000000 6 H 2.161933 3.446281 2.249765 1.078156 2.616604 7 C 2.449065 1.553862 2.543822 2.843927 3.268453 8 H 2.809753 2.217251 3.365898 3.346451 3.359775 9 C 2.843824 2.543845 1.553837 2.448909 3.841468 10 H 3.345955 3.365695 2.217117 2.809174 4.210150 11 H 3.363982 3.711589 1.107152 2.202334 4.330899 12 H 2.202291 1.107145 3.711582 3.363969 2.479711 13 C 2.860913 2.535115 1.550699 2.472397 3.854597 14 H 3.865510 3.291578 2.180766 3.436645 4.890080 15 H 3.277185 3.287138 2.183271 2.762065 4.127905 16 C 2.472404 1.550720 2.535130 2.861004 3.289039 17 H 3.436611 2.180730 3.291487 3.865527 4.219799 18 H 2.762166 2.183298 3.287229 3.277404 3.312782 19 O 4.144550 3.492290 2.482716 3.750915 5.172335 20 O 3.750831 2.482468 3.491858 4.144369 4.549033 21 C 4.480037 3.371342 3.371006 4.479917 5.439610 22 H 4.682316 3.505036 3.504405 4.682098 5.657054 23 H 5.456170 4.343138 4.342946 5.456096 6.379430 6 7 8 9 10 6 H 0.000000 7 C 3.841508 0.000000 8 H 4.210607 1.106768 0.000000 9 C 3.268159 1.557441 2.249260 0.000000 10 H 3.358932 2.249340 2.461982 1.106789 0.000000 11 H 2.479755 3.513776 4.264453 2.200551 2.514357 12 H 4.330881 2.200583 2.514403 3.513794 4.264235 13 C 3.289106 2.969112 4.015150 2.532063 3.509965 14 H 4.219858 3.370063 4.460791 2.779181 3.762299 15 H 3.312816 3.976477 4.972877 3.493185 4.361314 16 C 3.854762 2.531915 3.509893 2.969226 4.015140 17 H 4.890165 2.778785 3.761819 3.370065 4.460776 18 H 4.128274 3.493082 4.361353 3.976597 4.972822 19 O 4.548904 2.385527 3.127250 1.443813 2.020050 20 O 5.172140 1.443834 2.020157 2.385631 3.127894 21 C 5.439353 2.353523 3.117831 2.353497 3.118130 22 H 5.656675 2.943567 3.879501 2.943401 3.879544 23 H 6.379223 3.158016 3.667268 3.158087 3.667789 11 12 13 14 15 11 H 0.000000 12 H 4.818281 0.000000 13 C 2.200413 3.504603 0.000000 14 H 2.525119 4.197751 1.104768 0.000000 15 H 2.513398 4.181837 1.103616 1.769606 0.000000 16 C 3.504609 2.200442 1.544198 2.196398 2.190457 17 H 4.197648 2.525151 2.196416 2.333691 2.922752 18 H 4.181929 2.513398 2.190460 2.922630 2.318457 19 O 2.798185 4.357590 2.927763 2.590589 3.935720 20 O 4.357156 2.798114 3.484536 3.479780 4.566297 21 C 3.954316 3.954857 3.272675 2.841277 4.344700 22 H 4.070412 4.071433 2.916865 2.274335 3.884706 23 H 4.814674 4.815006 4.347209 3.822796 5.405349 16 17 18 19 20 16 C 0.000000 17 H 1.104778 0.000000 18 H 1.103598 1.769637 0.000000 19 O 3.485357 3.480551 4.567123 0.000000 20 O 2.926861 2.589269 3.934805 2.315568 0.000000 21 C 3.272814 2.841350 4.344815 1.438595 1.438610 22 H 2.917238 2.274944 3.885059 2.082267 2.082112 23 H 4.347255 3.822706 5.405358 2.054521 2.054663 21 22 23 21 C 0.000000 22 H 1.099079 0.000000 23 H 1.099412 1.859727 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021410 -0.670405 -0.659455 2 6 0 -0.793220 -1.302294 -0.030406 3 6 0 -0.792863 1.302388 -0.028816 4 6 0 -2.021224 0.671598 -0.658697 5 1 0 -2.801828 -1.307364 -1.043738 6 1 0 -2.801344 1.309240 -1.042423 7 6 0 0.417763 -0.778320 -0.851051 8 1 0 0.456192 -1.230072 -1.860694 9 6 0 0.417807 0.779121 -0.850327 10 1 0 0.455764 1.231910 -1.859546 11 1 0 -0.818140 2.409201 -0.039341 12 1 0 -0.818817 -2.409079 -0.042311 13 6 0 -0.693726 0.771244 1.424706 14 1 0 0.224824 1.165620 1.895073 15 1 0 -1.540536 1.158083 2.017359 16 6 0 -0.693859 -0.772954 1.423781 17 1 0 0.224725 -1.168070 1.893485 18 1 0 -1.540645 -1.160374 2.016055 19 8 0 1.675648 1.157800 -0.251133 20 8 0 1.675167 -1.157768 -0.251375 21 6 0 2.294784 -0.000165 0.336526 22 1 0 2.119221 -0.000390 1.421492 23 1 0 3.349748 -0.000235 0.027079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949043 1.1847965 1.0820903 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1263535062 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580171089 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14764 -19.14762 -10.27742 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18544 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06638 -0.98003 -0.86154 -0.74916 Alpha occ. eigenvalues -- -0.74810 -0.74032 -0.63809 -0.61419 -0.59073 Alpha occ. eigenvalues -- -0.58675 -0.52512 -0.50802 -0.49502 -0.47925 Alpha occ. eigenvalues -- -0.44842 -0.43073 -0.42884 -0.40657 -0.40353 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35264 -0.32932 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26084 -0.25982 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01187 0.07740 0.09618 0.10963 0.12297 Alpha virt. eigenvalues -- 0.13057 0.13835 0.14129 0.15496 0.17105 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19825 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21294 0.22472 0.22575 0.24147 0.24393 Alpha virt. eigenvalues -- 0.25304 0.27977 0.31422 0.34449 0.39522 Alpha virt. eigenvalues -- 0.42257 0.48622 0.49995 0.51478 0.53132 Alpha virt. eigenvalues -- 0.54808 0.55663 0.56262 0.59281 0.59884 Alpha virt. eigenvalues -- 0.60436 0.62277 0.63955 0.64069 0.66155 Alpha virt. eigenvalues -- 0.67635 0.67880 0.71030 0.71289 0.76818 Alpha virt. eigenvalues -- 0.79117 0.80530 0.80979 0.82928 0.83011 Alpha virt. eigenvalues -- 0.83964 0.84421 0.85293 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91345 0.91367 0.93355 Alpha virt. eigenvalues -- 0.93759 0.94216 0.96160 1.03112 1.03662 Alpha virt. eigenvalues -- 1.07407 1.10334 1.11331 1.16169 1.17370 Alpha virt. eigenvalues -- 1.20408 1.22200 1.25950 1.30555 1.33185 Alpha virt. eigenvalues -- 1.37716 1.39369 1.49007 1.49429 1.53740 Alpha virt. eigenvalues -- 1.58194 1.58968 1.63596 1.64048 1.67744 Alpha virt. eigenvalues -- 1.69806 1.71824 1.73116 1.76148 1.77605 Alpha virt. eigenvalues -- 1.79276 1.82331 1.82696 1.86579 1.89710 Alpha virt. eigenvalues -- 1.92384 1.93216 1.96641 1.99087 2.00904 Alpha virt. eigenvalues -- 2.02536 2.04853 2.05062 2.07259 2.10157 Alpha virt. eigenvalues -- 2.11851 2.12476 2.18818 2.19878 2.20263 Alpha virt. eigenvalues -- 2.23601 2.25153 2.30641 2.35097 2.37161 Alpha virt. eigenvalues -- 2.38500 2.40627 2.42825 2.43778 2.44720 Alpha virt. eigenvalues -- 2.47300 2.53455 2.57486 2.60867 2.66167 Alpha virt. eigenvalues -- 2.66689 2.69713 2.69732 2.73107 2.77434 Alpha virt. eigenvalues -- 2.78651 2.82345 2.87195 2.89519 2.91324 Alpha virt. eigenvalues -- 2.99834 3.15199 3.99735 4.17099 4.18443 Alpha virt. eigenvalues -- 4.26442 4.28150 4.41672 4.42830 4.55714 Alpha virt. eigenvalues -- 4.56499 4.70939 5.02850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983923 0.343049 -0.049411 0.652737 0.367392 -0.047092 2 C 0.343049 5.068141 0.008558 -0.049418 -0.044069 0.005332 3 C -0.049411 0.008558 5.068228 0.342981 0.005333 -0.044069 4 C 0.652737 -0.049418 0.342981 4.984018 -0.047097 0.367394 5 H 0.367392 -0.044069 0.005333 -0.047097 0.592868 -0.006087 6 H -0.047092 0.005332 -0.044069 0.367394 -0.006087 0.592859 7 C -0.036258 0.344443 -0.046617 -0.016836 0.002530 -0.000007 8 H 0.001913 -0.057168 0.003154 0.001163 0.000256 0.000006 9 C -0.016830 -0.046607 0.344429 -0.036264 -0.000007 0.002528 10 H 0.001160 0.003152 -0.057190 0.001915 0.000006 0.000257 11 H 0.006467 -0.000038 0.369547 -0.033900 -0.000115 -0.006161 12 H -0.033906 0.369548 -0.000038 0.006467 -0.006161 -0.000115 13 C -0.034160 -0.039875 0.345124 -0.027279 -0.000178 0.003724 14 H 0.000926 0.001513 -0.033152 0.005232 0.000021 -0.000204 15 H 0.002037 0.001718 -0.030131 -0.004730 -0.000009 0.000542 16 C -0.027292 0.345122 -0.039866 -0.034152 0.003723 -0.000178 17 H 0.005231 -0.033152 0.001511 0.000925 -0.000204 0.000021 18 H -0.004722 -0.030137 0.001718 0.002035 0.000541 -0.000009 19 O 0.000857 -0.001097 -0.046708 0.002647 0.000003 -0.000059 20 O 0.002647 -0.046735 -0.001107 0.000858 -0.000059 0.000003 21 C -0.000137 0.000740 0.000728 -0.000136 0.000001 0.000001 22 H -0.000113 0.002590 0.002593 -0.000114 0.000001 0.000001 23 H 0.000015 -0.000398 -0.000398 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.036258 0.001913 -0.016830 0.001160 0.006467 -0.033906 2 C 0.344443 -0.057168 -0.046607 0.003152 -0.000038 0.369548 3 C -0.046617 0.003154 0.344429 -0.057190 0.369547 -0.000038 4 C -0.016836 0.001163 -0.036264 0.001915 -0.033900 0.006467 5 H 0.002530 0.000256 -0.000007 0.000006 -0.000115 -0.006161 6 H -0.000007 0.000006 0.002528 0.000257 -0.006161 -0.000115 7 C 4.901100 0.374886 0.326141 -0.034075 0.005107 -0.035569 8 H 0.374886 0.607854 -0.034091 -0.005356 -0.000130 -0.004831 9 C 0.326141 -0.034091 4.901014 0.374899 -0.035573 0.005106 10 H -0.034075 -0.005356 0.374899 0.607841 -0.004829 -0.000130 11 H 0.005107 -0.000130 -0.035573 -0.004829 0.608532 0.000001 12 H -0.035569 -0.004831 0.005106 -0.000130 0.000001 0.608528 13 C -0.024026 0.000034 -0.025004 0.005563 -0.040289 0.005117 14 H 0.002702 -0.000033 -0.010003 0.000240 -0.001192 -0.000133 15 H 0.000180 0.000008 0.004389 -0.000132 -0.002429 -0.000147 16 C -0.025015 0.005562 -0.024026 0.000035 0.005117 -0.040281 17 H -0.010016 0.000240 0.002703 -0.000033 -0.000133 -0.001191 18 H 0.004389 -0.000132 0.000180 0.000008 -0.000147 -0.002430 19 O -0.031251 0.002535 0.219240 -0.044326 0.000923 -0.000068 20 O 0.219227 -0.044323 -0.031232 0.002536 -0.000068 0.000922 21 C -0.053686 0.005781 -0.053677 0.005785 -0.000361 -0.000360 22 H 0.002407 -0.000563 0.002392 -0.000562 0.000075 0.000075 23 H 0.002733 0.000198 0.002742 0.000197 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.034160 0.000926 0.002037 -0.027292 0.005231 -0.004722 2 C -0.039875 0.001513 0.001718 0.345122 -0.033152 -0.030137 3 C 0.345124 -0.033152 -0.030131 -0.039866 0.001511 0.001718 4 C -0.027279 0.005232 -0.004730 -0.034152 0.000925 0.002035 5 H -0.000178 0.000021 -0.000009 0.003723 -0.000204 0.000541 6 H 0.003724 -0.000204 0.000542 -0.000178 0.000021 -0.000009 7 C -0.024026 0.002702 0.000180 -0.025015 -0.010016 0.004389 8 H 0.000034 -0.000033 0.000008 0.005562 0.000240 -0.000132 9 C -0.025004 -0.010003 0.004389 -0.024026 0.002703 0.000180 10 H 0.005563 0.000240 -0.000132 0.000035 -0.000033 0.000008 11 H -0.040289 -0.001192 -0.002429 0.005117 -0.000133 -0.000147 12 H 0.005117 -0.000133 -0.000147 -0.040281 -0.001191 -0.002430 13 C 5.092584 0.360276 0.368147 0.356035 -0.034262 -0.031223 14 H 0.360276 0.592724 -0.035504 -0.034271 -0.010885 0.004334 15 H 0.368147 -0.035504 0.593576 -0.031223 0.004335 -0.011336 16 C 0.356035 -0.034271 -0.031223 5.092613 0.360273 0.368142 17 H -0.034262 -0.010885 0.004335 0.360273 0.592662 -0.035496 18 H -0.031223 0.004334 -0.011336 0.368142 -0.035496 0.593582 19 O -0.002125 0.010269 0.000183 0.000938 -0.000405 -0.000018 20 O 0.000943 -0.000407 -0.000019 -0.002144 0.010300 0.000185 21 C 0.000536 -0.000872 0.000028 0.000531 -0.000876 0.000028 22 H -0.001000 0.000133 0.000004 -0.000996 0.000132 0.000003 23 H 0.000144 0.000142 -0.000002 0.000144 0.000142 -0.000002 19 20 21 22 23 1 C 0.000857 0.002647 -0.000137 -0.000113 0.000015 2 C -0.001097 -0.046735 0.000740 0.002590 -0.000398 3 C -0.046708 -0.001107 0.000728 0.002593 -0.000398 4 C 0.002647 0.000858 -0.000136 -0.000114 0.000015 5 H 0.000003 -0.000059 0.000001 0.000001 0.000000 6 H -0.000059 0.000003 0.000001 0.000001 0.000000 7 C -0.031251 0.219227 -0.053686 0.002407 0.002733 8 H 0.002535 -0.044323 0.005781 -0.000563 0.000198 9 C 0.219240 -0.031232 -0.053677 0.002392 0.002742 10 H -0.044326 0.002536 0.005785 -0.000562 0.000197 11 H 0.000923 -0.000068 -0.000361 0.000075 -0.000002 12 H -0.000068 0.000922 -0.000360 0.000075 -0.000002 13 C -0.002125 0.000943 0.000536 -0.001000 0.000144 14 H 0.010269 -0.000407 -0.000872 0.000133 0.000142 15 H 0.000183 -0.000019 0.000028 0.000004 -0.000002 16 C 0.000938 -0.002144 0.000531 -0.000996 0.000144 17 H -0.000405 0.010300 -0.000876 0.000132 0.000142 18 H -0.000018 0.000185 0.000028 0.000003 -0.000002 19 O 8.286366 -0.046036 0.254748 -0.052570 -0.034359 20 O -0.046036 8.286448 0.254711 -0.052602 -0.034347 21 C 0.254748 0.254711 4.660993 0.347662 0.371795 22 H -0.052570 -0.052602 0.347662 0.684186 -0.062510 23 H -0.034359 -0.034347 0.371795 -0.062510 0.604585 Mulliken charges: 1 1 C -0.118432 2 C -0.145210 3 C -0.145217 4 C -0.118462 5 H 0.131314 6 H 0.131315 7 C 0.127513 8 H 0.143037 9 C 0.127550 10 H 0.143041 11 H 0.129601 12 H 0.129601 13 C -0.278807 14 H 0.148146 15 H 0.140517 16 C -0.278791 17 H 0.148180 18 H 0.140508 19 O -0.519687 20 O -0.519700 21 C 0.206037 22 H 0.128777 23 H 0.149169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012882 2 C -0.015609 3 C -0.015616 4 C 0.012853 7 C 0.270550 9 C 0.270591 13 C 0.009856 16 C 0.009897 19 O -0.519687 20 O -0.519700 21 C 0.483982 Electronic spatial extent (au): = 1324.7184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3625 Y= 0.0003 Z= 0.1177 Tot= 1.3675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5422 YY= -66.7337 ZZ= -63.3248 XY= -0.0015 XZ= 2.0293 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3247 YY= -1.8668 ZZ= 1.5421 XY= -0.0015 XZ= 2.0293 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2996 YYY= 0.0065 ZZZ= -2.6976 XYY= -9.5742 XXY= -0.0064 XXZ= 1.7876 XZZ= 6.5533 YZZ= -0.0017 YYZ= -2.7142 XYZ= -0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8649 YYYY= -450.9209 ZZZZ= -383.5054 XXXY= -0.0145 XXXZ= 15.5664 YYYX= -0.0055 YYYZ= 0.0002 ZZZX= -8.5282 ZZZY= 0.0056 XXYY= -233.9942 XXZZ= -209.4089 YYZZ= -136.5652 XXYZ= 0.0010 YYXZ= 4.0932 ZZXY= 0.0049 N-N= 6.751263535062D+02 E-N=-2.515417420130D+03 KE= 4.958034999665D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004559163 -0.001250898 0.002517211 2 6 0.002682753 0.001833215 -0.004848736 3 6 0.002689014 -0.001848862 -0.004857030 4 6 -0.004573678 0.001253687 0.002530198 5 1 0.006965662 -0.000392944 -0.003534234 6 1 0.006976400 0.000384614 -0.003527604 7 6 -0.012753157 0.007502725 0.002845954 8 1 0.006825477 -0.006241893 0.006230973 9 6 -0.012779778 -0.007491680 0.002829472 10 1 0.006821384 0.006264038 0.006237158 11 1 -0.000208679 0.008654760 -0.001006520 12 1 -0.000213592 -0.008652799 -0.000991905 13 6 -0.003371763 -0.007521842 0.007602215 14 1 0.005262004 0.001205960 -0.002946773 15 1 -0.004000980 0.000767269 -0.004267570 16 6 -0.003381485 0.007539963 0.007583027 17 1 0.005272622 -0.001215806 -0.002944970 18 1 -0.003992443 -0.000769883 -0.004261313 19 8 -0.003165670 0.013100544 0.004453773 20 8 -0.003180247 -0.013111924 0.004416915 21 6 0.018845677 -0.000007227 -0.023592297 22 1 -0.007514215 -0.000008727 0.000002724 23 1 0.001353857 0.000007711 0.009529330 ------------------------------------------------------------------- Cartesian Forces: Max 0.023592297 RMS 0.006554569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013098574 RMS 0.003038830 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 --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05168 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07700 0.07765 0.07850 0.07850 0.08374 Eigenvalues --- 0.08433 0.08737 0.09519 0.10108 0.10365 Eigenvalues --- 0.11510 0.11977 0.12057 0.15987 0.15998 Eigenvalues --- 0.16291 0.18921 0.20783 0.23750 0.24144 Eigenvalues --- 0.25430 0.25786 0.27139 0.27712 0.27809 Eigenvalues --- 0.29936 0.32903 0.32904 0.32942 0.32945 Eigenvalues --- 0.33159 0.33160 0.33285 0.33287 0.33747 Eigenvalues --- 0.33784 0.36133 0.36217 0.36218 0.36259 Eigenvalues --- 0.39147 0.39353 0.50950 RFO step: Lambda=-7.82733129D-03 EMin= 3.62591395D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02378059 RMS(Int)= 0.00060682 Iteration 2 RMS(Cart)= 0.00054688 RMS(Int)= 0.00029689 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86805 0.00119 0.00000 0.00201 0.00196 2.87002 R2 2.53602 -0.00446 0.00000 -0.01011 -0.01022 2.52580 R3 2.03744 0.00607 0.00000 0.01640 0.01640 2.05384 R4 2.93637 -0.00195 0.00000 -0.00710 -0.00699 2.92939 R5 2.09220 -0.00864 0.00000 -0.02566 -0.02566 2.06654 R6 2.93044 -0.00017 0.00000 0.00119 0.00111 2.93154 R7 2.86810 0.00119 0.00000 0.00198 0.00194 2.87004 R8 2.93633 -0.00195 0.00000 -0.00708 -0.00697 2.92936 R9 2.09221 -0.00865 0.00000 -0.02567 -0.02567 2.06654 R10 2.93040 -0.00017 0.00000 0.00120 0.00112 2.93151 R11 2.03742 0.00608 0.00000 0.01642 0.01642 2.05384 R12 2.09149 -0.00847 0.00000 -0.02511 -0.02511 2.06638 R13 2.94314 -0.00461 0.00000 -0.01533 -0.01516 2.92798 R14 2.72845 -0.00484 0.00000 -0.01184 -0.01189 2.71657 R15 2.09153 -0.00848 0.00000 -0.02515 -0.02515 2.06637 R16 2.72841 -0.00484 0.00000 -0.01182 -0.01187 2.71654 R17 2.08771 -0.00606 0.00000 -0.01785 -0.01785 2.06986 R18 2.08553 -0.00563 0.00000 -0.01653 -0.01653 2.06900 R19 2.91811 0.00362 0.00000 0.01760 0.01737 2.93548 R20 2.08773 -0.00607 0.00000 -0.01788 -0.01788 2.06985 R21 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R22 2.71855 -0.01310 0.00000 -0.03322 -0.03309 2.68546 R23 2.71858 -0.01309 0.00000 -0.03320 -0.03306 2.68552 R24 2.07696 -0.00120 0.00000 -0.00347 -0.00347 2.07349 R25 2.07759 -0.00398 0.00000 -0.01153 -0.01153 2.06606 A1 1.99984 -0.00018 0.00000 -0.00583 -0.00589 1.99395 A2 2.08004 0.00511 0.00000 0.03288 0.03290 2.11294 A3 2.20320 -0.00492 0.00000 -0.02698 -0.02696 2.17624 A4 1.84562 0.00090 0.00000 0.01517 0.01519 1.86082 A5 1.97473 -0.00102 0.00000 -0.01277 -0.01274 1.96200 A6 1.87382 0.00150 0.00000 0.01257 0.01260 1.88641 A7 1.92777 -0.00020 0.00000 -0.01002 -0.01006 1.91771 A8 1.90733 -0.00102 0.00000 -0.00730 -0.00732 1.90000 A9 1.93136 -0.00012 0.00000 0.00323 0.00312 1.93448 A10 1.84545 0.00090 0.00000 0.01524 0.01526 1.86071 A11 1.97476 -0.00102 0.00000 -0.01279 -0.01276 1.96200 A12 1.87380 0.00150 0.00000 0.01255 0.01258 1.88638 A13 1.92775 -0.00020 0.00000 -0.01001 -0.01005 1.91770 A14 1.90753 -0.00102 0.00000 -0.00736 -0.00738 1.90015 A15 1.93134 -0.00011 0.00000 0.00324 0.00313 1.93447 A16 1.99979 -0.00018 0.00000 -0.00581 -0.00587 1.99392 A17 2.20324 -0.00492 0.00000 -0.02700 -0.02698 2.17626 A18 2.08004 0.00511 0.00000 0.03288 0.03291 2.11295 A19 1.95111 -0.00290 0.00000 -0.03698 -0.03839 1.91271 A20 1.91451 0.00027 0.00000 -0.00339 -0.00353 1.91098 A21 1.95060 0.00336 0.00000 0.03605 0.03595 1.98655 A22 1.99171 -0.00099 0.00000 -0.03055 -0.03168 1.96003 A23 1.81458 0.00221 0.00000 0.04223 0.04290 1.85749 A24 1.83650 -0.00157 0.00000 -0.00056 -0.00073 1.83577 A25 1.91451 0.00027 0.00000 -0.00338 -0.00353 1.91098 A26 1.95093 -0.00290 0.00000 -0.03694 -0.03835 1.91257 A27 1.95094 0.00335 0.00000 0.03591 0.03582 1.98675 A28 1.99180 -0.00099 0.00000 -0.03062 -0.03175 1.96006 A29 1.83640 -0.00156 0.00000 -0.00048 -0.00065 1.83575 A30 1.81445 0.00221 0.00000 0.04229 0.04297 1.85742 A31 1.90706 0.00012 0.00000 -0.00076 -0.00069 1.90637 A32 1.91160 -0.00082 0.00000 -0.01316 -0.01312 1.89848 A33 1.91979 -0.00144 0.00000 -0.01040 -0.01041 1.90938 A34 1.85897 -0.00023 0.00000 0.00187 0.00174 1.86071 A35 1.93617 0.00126 0.00000 0.01247 0.01237 1.94855 A36 1.92919 0.00113 0.00000 0.01002 0.00994 1.93914 A37 1.91975 -0.00144 0.00000 -0.01039 -0.01041 1.90935 A38 1.90698 0.00012 0.00000 -0.00074 -0.00068 1.90630 A39 1.91163 -0.00082 0.00000 -0.01313 -0.01310 1.89853 A40 1.93619 0.00126 0.00000 0.01244 0.01234 1.94853 A41 1.92922 0.00113 0.00000 0.01002 0.00994 1.93916 A42 1.85903 -0.00023 0.00000 0.00187 0.00173 1.86076 A43 1.91066 -0.00019 0.00000 -0.00799 -0.00773 1.90292 A44 1.91065 -0.00019 0.00000 -0.00796 -0.00770 1.90296 A45 1.87067 0.00351 0.00000 0.01807 0.01781 1.88848 A46 1.91205 0.00108 0.00000 0.00973 0.00957 1.92162 A47 1.87345 0.00158 0.00000 0.02221 0.02151 1.89496 A48 1.91182 0.00110 0.00000 0.00985 0.00970 1.92152 A49 1.87362 0.00158 0.00000 0.02213 0.02144 1.89506 A50 2.01654 -0.00804 0.00000 -0.07552 -0.07545 1.94109 D1 -1.03090 0.00087 0.00000 0.00282 0.00259 -1.02832 D2 3.14006 0.00111 0.00000 0.01255 0.01243 -3.13070 D3 1.00400 0.00085 0.00000 0.00781 0.00790 1.01189 D4 2.12576 0.00020 0.00000 -0.00152 -0.00174 2.12402 D5 0.01353 0.00044 0.00000 0.00820 0.00811 0.02164 D6 -2.12253 0.00018 0.00000 0.00347 0.00357 -2.11896 D7 -0.00008 0.00000 0.00000 0.00012 0.00012 0.00005 D8 -3.12551 -0.00083 0.00000 -0.00522 -0.00502 -3.13053 D9 3.12520 0.00083 0.00000 0.00545 0.00524 3.13044 D10 -0.00023 0.00000 0.00000 0.00010 0.00010 -0.00013 D11 -1.25118 0.00279 0.00000 0.07063 0.07013 -1.18106 D12 0.97625 -0.00050 0.00000 -0.00039 -0.00025 0.97600 D13 3.00619 -0.00027 0.00000 0.01831 0.01853 3.02471 D14 0.89124 0.00201 0.00000 0.05886 0.05830 0.94954 D15 3.11867 -0.00129 0.00000 -0.01216 -0.01208 3.10660 D16 -1.13458 -0.00105 0.00000 0.00655 0.00670 -1.12788 D17 3.01992 0.00106 0.00000 0.05162 0.05106 3.07097 D18 -1.03583 -0.00223 0.00000 -0.01940 -0.01932 -1.05515 D19 0.99410 -0.00200 0.00000 -0.00070 -0.00054 0.99356 D20 -0.95501 -0.00014 0.00000 -0.00555 -0.00568 -0.96070 D21 -3.08432 -0.00086 0.00000 -0.01386 -0.01390 -3.09822 D22 1.16864 -0.00019 0.00000 -0.00826 -0.00826 1.16039 D23 1.03890 0.00119 0.00000 0.01517 0.01509 1.05399 D24 -1.09041 0.00047 0.00000 0.00686 0.00688 -1.08353 D25 -3.12062 0.00115 0.00000 0.01246 0.01251 -3.10811 D26 -3.11777 0.00019 0.00000 -0.00009 -0.00024 -3.11801 D27 1.03611 -0.00053 0.00000 -0.00840 -0.00845 1.02765 D28 -0.99411 0.00015 0.00000 -0.00280 -0.00282 -0.99693 D29 1.03114 -0.00087 0.00000 -0.00302 -0.00279 1.02835 D30 -2.12538 -0.00020 0.00000 0.00135 0.00157 -2.12382 D31 -3.13995 -0.00111 0.00000 -0.01270 -0.01259 3.13065 D32 -0.01328 -0.00044 0.00000 -0.00833 -0.00823 -0.02151 D33 -1.00391 -0.00085 0.00000 -0.00797 -0.00805 -1.01196 D34 2.12275 -0.00018 0.00000 -0.00359 -0.00370 2.11906 D35 -0.97676 0.00050 0.00000 0.00049 0.00035 -0.97641 D36 1.25066 -0.00280 0.00000 -0.07057 -0.07007 1.18059 D37 -3.00677 0.00026 0.00000 -0.01824 -0.01846 -3.02523 D38 -3.11909 0.00129 0.00000 0.01223 0.01215 -3.10694 D39 -0.89167 -0.00201 0.00000 -0.05883 -0.05827 -0.94994 D40 1.13408 0.00105 0.00000 -0.00651 -0.00666 1.12742 D41 1.03532 0.00223 0.00000 0.01949 0.01941 1.05473 D42 -3.02044 -0.00107 0.00000 -0.05157 -0.05102 -3.07146 D43 -0.99469 0.00199 0.00000 0.00076 0.00060 -0.99409 D44 3.08450 0.00086 0.00000 0.01382 0.01385 3.09835 D45 -1.16851 0.00019 0.00000 0.00820 0.00821 -1.16030 D46 0.95513 0.00014 0.00000 0.00548 0.00562 0.96075 D47 1.09068 -0.00047 0.00000 -0.00694 -0.00696 1.08372 D48 3.12086 -0.00115 0.00000 -0.01256 -0.01261 3.10826 D49 -1.03869 -0.00120 0.00000 -0.01528 -0.01520 -1.05388 D50 -1.03593 0.00053 0.00000 0.00834 0.00839 -1.02754 D51 0.99426 -0.00015 0.00000 0.00272 0.00274 0.99700 D52 3.11789 -0.00020 0.00000 0.00000 0.00015 3.11804 D53 0.00032 0.00000 0.00000 -0.00005 -0.00005 0.00027 D54 -2.20409 0.00443 0.00000 0.07593 0.07560 -2.12850 D55 2.10142 0.00321 0.00000 0.04045 0.04029 2.14170 D56 2.20491 -0.00443 0.00000 -0.07604 -0.07570 2.12920 D57 0.00049 0.00000 0.00000 -0.00006 -0.00006 0.00043 D58 -1.97718 -0.00122 0.00000 -0.03554 -0.03537 -2.01255 D59 -2.10042 -0.00322 0.00000 -0.04065 -0.04049 -2.14092 D60 1.97835 0.00121 0.00000 0.03532 0.03515 2.01350 D61 0.00067 -0.00001 0.00000 -0.00015 -0.00016 0.00051 D62 -1.88137 -0.00143 0.00000 -0.01791 -0.01797 -1.89934 D63 2.29449 -0.00107 0.00000 -0.01842 -0.01926 2.27523 D64 0.19541 -0.00027 0.00000 -0.00313 -0.00299 0.19242 D65 1.88038 0.00144 0.00000 0.01816 0.01822 1.89860 D66 -0.19652 0.00028 0.00000 0.00339 0.00325 -0.19327 D67 -2.29559 0.00108 0.00000 0.01870 0.01953 -2.27606 D68 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00002 D69 2.11178 0.00002 0.00000 0.00036 0.00028 2.11206 D70 -2.11323 0.00124 0.00000 0.01680 0.01683 -2.09640 D71 -2.11207 -0.00002 0.00000 -0.00023 -0.00015 -2.11223 D72 -0.00021 0.00000 0.00000 0.00007 0.00007 -0.00014 D73 2.05797 0.00121 0.00000 0.01650 0.01661 2.07458 D74 2.11302 -0.00123 0.00000 -0.01669 -0.01673 2.09629 D75 -2.05830 -0.00121 0.00000 -0.01640 -0.01651 -2.07481 D76 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D77 0.32232 0.00047 0.00000 -0.00140 -0.00122 0.32110 D78 -1.75062 -0.00345 0.00000 -0.02889 -0.02901 -1.77962 D79 2.33048 0.00478 0.00000 0.04383 0.04427 2.37475 D80 -0.32185 -0.00048 0.00000 0.00129 0.00110 -0.32074 D81 1.75124 0.00343 0.00000 0.02868 0.02880 1.78004 D82 -2.32989 -0.00479 0.00000 -0.04400 -0.04444 -2.37433 Item Value Threshold Converged? Maximum Force 0.013099 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.132715 0.001800 NO RMS Displacement 0.023822 0.001200 NO Predicted change in Energy=-4.216661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022040 0.667705 -0.665829 2 6 0 0.794020 1.291889 -0.026333 3 6 0 0.793681 -1.291978 -0.024775 4 6 0 2.021891 -0.668889 -0.665001 5 1 0 2.819213 1.285921 -1.070255 6 1 0 2.818860 -1.287802 -1.068758 7 6 0 -0.431610 0.774336 -0.821935 8 1 0 -0.413599 1.188811 -1.833659 9 6 0 -0.431676 -0.775085 -0.821197 10 1 0 -0.413263 -1.190545 -1.832507 11 1 0 0.819380 -2.384952 -0.050019 12 1 0 0.820012 2.384823 -0.052909 13 6 0 0.697375 -0.775842 1.434962 14 1 0 -0.207827 -1.179447 1.901269 15 1 0 1.545266 -1.169831 2.004692 16 6 0 0.697557 0.777546 1.434043 17 1 0 -0.207617 1.181897 1.899742 18 1 0 1.545486 1.172031 2.003369 19 8 0 -1.696225 -1.151204 -0.250278 20 8 0 -1.695840 1.151128 -0.250721 21 6 0 -2.312303 0.000156 0.310350 22 1 0 -2.189451 0.000409 1.400693 23 1 0 -3.369403 0.000210 0.031298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518747 0.000000 3 C 2.400036 2.583867 0.000000 4 C 1.336595 2.400045 1.518759 0.000000 5 H 1.086847 2.278424 3.441129 2.149706 0.000000 6 H 2.149718 3.441139 2.278436 1.086845 2.573723 7 C 2.460921 1.550165 2.531097 2.850823 3.300186 8 H 2.750949 2.176098 3.299076 3.278480 3.323145 9 C 2.850702 2.531110 1.550150 2.460826 3.857207 10 H 3.277947 3.298830 2.175982 2.750486 4.142803 11 H 3.338312 3.677005 1.093568 2.183828 4.302966 12 H 2.183811 1.093566 3.677003 3.338312 2.497876 13 C 2.872610 2.533818 1.551291 2.485081 3.876748 14 H 3.869660 3.290418 2.173782 3.437740 4.906217 15 H 3.276513 3.278643 2.167611 2.757785 4.136298 16 C 2.485112 1.551306 2.533834 2.872633 3.321352 17 H 3.437720 2.173739 3.290352 3.869628 4.241864 18 H 2.757909 2.167661 3.278706 3.276606 3.329042 19 O 4.160121 3.495737 2.504057 3.772136 5.196260 20 O 3.772087 2.503910 3.495358 4.160002 4.590807 21 C 4.492780 3.381002 3.380688 4.492680 5.467332 22 H 4.738401 3.550412 3.549830 4.738191 5.731042 23 H 5.477151 4.359570 4.359376 5.477096 6.416030 6 7 8 9 10 6 H 0.000000 7 C 3.857317 0.000000 8 H 4.143366 1.093481 0.000000 9 C 3.300023 1.549421 2.209591 0.000000 10 H 3.322558 2.209604 2.379357 1.093478 0.000000 11 H 2.497897 3.484527 4.180119 2.179800 2.474526 12 H 4.302966 2.179822 2.474533 3.484538 4.179856 13 C 3.321358 2.961629 3.972155 2.522898 3.475896 14 H 4.241891 3.359046 4.427266 2.761420 3.739440 15 H 3.328973 3.959501 4.912565 3.471279 4.308174 16 C 3.876804 2.522788 3.475872 2.961745 3.972109 17 H 4.906218 2.761124 3.739086 3.359091 4.427240 18 H 4.136451 3.471226 4.308258 3.959621 4.912474 19 O 4.590705 2.373552 3.102886 1.437533 2.037397 20 O 5.196160 1.437545 2.037462 2.373573 3.103301 21 C 5.467140 2.327752 3.100767 2.327694 3.100960 22 H 5.730694 2.937523 3.876465 2.937339 3.876441 23 H 6.415894 3.155615 3.691559 3.155641 3.691941 11 12 13 14 15 11 H 0.000000 12 H 4.769776 0.000000 13 C 2.193009 3.495512 0.000000 14 H 2.513150 4.192766 1.095322 0.000000 15 H 2.495049 4.170765 1.094869 1.756167 0.000000 16 C 3.495522 2.193026 1.553388 2.206318 2.199211 17 H 4.192696 2.513145 2.206303 2.361344 2.935003 18 H 4.170822 2.495086 2.199224 2.934957 2.341862 19 O 2.809005 4.344409 2.951314 2.616349 3.948734 20 O 4.344016 2.809029 3.504600 3.503830 4.580230 21 C 3.952979 3.953478 3.305312 2.889863 4.372700 22 H 4.104580 4.105516 2.989566 2.359973 3.960100 23 H 4.820945 4.821272 4.371638 3.857972 5.423768 16 17 18 19 20 16 C 0.000000 17 H 1.095315 0.000000 18 H 1.094867 1.756191 0.000000 19 O 3.505311 3.504554 4.580942 0.000000 20 O 2.950651 2.615387 3.948107 2.302332 0.000000 21 C 3.305492 2.890049 4.372887 1.421086 1.421114 22 H 2.989961 2.360642 3.960514 2.072483 2.072432 23 H 4.371739 3.858025 5.423869 2.050503 2.050600 21 22 23 21 C 0.000000 22 H 1.097242 0.000000 23 H 1.093312 1.807631 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.027692 -0.667712 -0.668886 2 6 0 -0.799671 -1.291892 -0.029390 3 6 0 -0.799338 1.291975 -0.027832 4 6 0 -2.027547 0.668883 -0.668058 5 1 0 -2.824864 -1.285929 -1.073312 6 1 0 -2.824518 1.287794 -1.071816 7 6 0 0.425958 -0.774336 -0.824992 8 1 0 0.407949 -1.188811 -1.836716 9 6 0 0.426020 0.775085 -0.824254 10 1 0 0.407606 1.190545 -1.835564 11 1 0 -0.825040 2.384949 -0.053076 12 1 0 -0.825660 -2.384826 -0.055966 13 6 0 -0.703031 0.775840 1.431905 14 1 0 0.202170 1.179447 1.898212 15 1 0 -1.550923 1.169827 2.001635 16 6 0 -0.703208 -0.777548 1.430986 17 1 0 0.201966 -1.181897 1.896685 18 1 0 -1.551136 -1.172035 2.000312 19 8 0 1.690568 1.151208 -0.253335 20 8 0 1.690189 -1.151124 -0.253778 21 6 0 2.306649 -0.000151 0.307293 22 1 0 2.183797 -0.000404 1.397636 23 1 0 3.363749 -0.000202 0.028241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131811 1.1749974 1.0761068 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8629238134 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\exo\product_min_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000148 -0.000004 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501215 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0093 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 -0.002324667 0.003874704 0.000506537 2 6 0.000821010 0.000361448 -0.001059137 3 6 0.000829151 -0.000367766 -0.001061449 4 6 -0.002336378 -0.003875500 0.000507714 5 1 0.000590840 -0.000881621 -0.000154957 6 1 0.000594447 0.000881901 -0.000151849 7 6 -0.004576525 0.002810976 0.001436986 8 1 0.000661589 -0.000472661 -0.000637237 9 6 -0.004580799 -0.002809368 0.001425208 10 1 0.000657403 0.000476180 -0.000639332 11 1 -0.000141676 -0.000325410 0.000212066 12 1 -0.000142411 0.000326213 0.000213129 13 6 0.000477370 -0.000838853 0.001476451 14 1 -0.000183035 0.000443770 -0.000578405 15 1 0.000095286 0.000523441 0.000123309 16 6 0.000476681 0.000841077 0.001467054 17 1 -0.000182371 -0.000443691 -0.000574332 18 1 0.000096579 -0.000523578 0.000122168 19 8 0.002393797 0.005047043 0.000431041 20 8 0.002377984 -0.005053058 0.000416685 21 6 0.008427726 0.000000839 -0.007957981 22 1 -0.001890167 -0.000001044 0.002514420 23 1 -0.002141835 0.000004956 0.001961911 ------------------------------------------------------------------- Cartesian Forces: Max 0.008427726 RMS 0.002204228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005107960 RMS 0.000931198 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6749D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01260 0.01607 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04916 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07475 0.07642 0.07770 0.07806 0.08190 Eigenvalues --- 0.08427 0.08832 0.09160 0.10045 0.10241 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16327 0.19021 0.20795 0.23705 0.24186 Eigenvalues --- 0.25244 0.25775 0.27134 0.27760 0.27796 Eigenvalues --- 0.29960 0.32052 0.32904 0.32925 0.32944 Eigenvalues --- 0.33110 0.33160 0.33250 0.33286 0.33749 Eigenvalues --- 0.34370 0.35003 0.36129 0.36217 0.36267 Eigenvalues --- 0.39354 0.39452 0.51663 RFO step: Lambda=-5.91931630D-04 EMin= 3.65427562D-03 Quartic linear search produced a step of 0.10711. Iteration 1 RMS(Cart)= 0.00889007 RMS(Int)= 0.00009028 Iteration 2 RMS(Cart)= 0.00007419 RMS(Int)= 0.00004054 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87002 -0.00169 0.00021 -0.00624 -0.00603 2.86399 R2 2.52580 0.00265 -0.00109 0.00541 0.00431 2.53011 R3 2.05384 -0.00001 0.00176 -0.00055 0.00120 2.05505 R4 2.92939 -0.00014 -0.00075 -0.00005 -0.00078 2.92861 R5 2.06654 0.00032 -0.00275 0.00189 -0.00086 2.06568 R6 2.93154 0.00116 0.00012 0.00436 0.00447 2.93601 R7 2.87004 -0.00170 0.00021 -0.00624 -0.00604 2.86400 R8 2.92936 -0.00013 -0.00075 -0.00003 -0.00076 2.92860 R9 2.06654 0.00032 -0.00275 0.00189 -0.00086 2.06568 R10 2.93151 0.00116 0.00012 0.00438 0.00448 2.93600 R11 2.05384 -0.00001 0.00176 -0.00055 0.00121 2.05505 R12 2.06638 0.00042 -0.00269 0.00222 -0.00047 2.06591 R13 2.92798 0.00059 -0.00162 0.00649 0.00487 2.93285 R14 2.71657 -0.00511 -0.00127 -0.01359 -0.01487 2.70169 R15 2.06637 0.00042 -0.00269 0.00222 -0.00047 2.06590 R16 2.71654 -0.00511 -0.00127 -0.01358 -0.01486 2.70168 R17 2.06986 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R18 2.06900 -0.00005 -0.00177 0.00036 -0.00141 2.06760 R19 2.93548 0.00055 0.00186 0.00088 0.00270 2.93818 R20 2.06985 -0.00026 -0.00192 -0.00028 -0.00220 2.06765 R21 2.06900 -0.00005 -0.00177 0.00036 -0.00140 2.06759 R22 2.68546 -0.00402 -0.00354 -0.01163 -0.01513 2.67033 R23 2.68552 -0.00403 -0.00354 -0.01165 -0.01515 2.67036 R24 2.07349 0.00229 -0.00037 0.00759 0.00722 2.08071 R25 2.06606 0.00157 -0.00123 0.00551 0.00428 2.07034 A1 1.99395 0.00013 -0.00063 0.00296 0.00232 1.99627 A2 2.11294 0.00103 0.00352 0.00496 0.00848 2.12142 A3 2.17624 -0.00116 -0.00289 -0.00798 -0.01087 2.16537 A4 1.86082 -0.00064 0.00163 -0.00659 -0.00497 1.85585 A5 1.96200 0.00033 -0.00136 0.00448 0.00312 1.96512 A6 1.88641 0.00004 0.00135 -0.00068 0.00067 1.88708 A7 1.91771 0.00023 -0.00108 0.00241 0.00134 1.91904 A8 1.90000 0.00007 -0.00078 0.00014 -0.00064 1.89936 A9 1.93448 -0.00006 0.00033 -0.00012 0.00019 1.93467 A10 1.86071 -0.00064 0.00163 -0.00656 -0.00493 1.85579 A11 1.96200 0.00033 -0.00137 0.00448 0.00312 1.96512 A12 1.88638 0.00004 0.00135 -0.00066 0.00069 1.88707 A13 1.91770 0.00023 -0.00108 0.00241 0.00134 1.91903 A14 1.90015 0.00007 -0.00079 0.00007 -0.00072 1.89944 A15 1.93447 -0.00006 0.00034 -0.00011 0.00020 1.93468 A16 1.99392 0.00013 -0.00063 0.00298 0.00234 1.99626 A17 2.17626 -0.00116 -0.00289 -0.00800 -0.01089 2.16537 A18 2.11295 0.00103 0.00352 0.00496 0.00848 2.12143 A19 1.91271 0.00002 -0.00411 0.00250 -0.00178 1.91093 A20 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A21 1.98655 -0.00027 0.00385 -0.00707 -0.00322 1.98333 A22 1.96003 -0.00020 -0.00339 -0.00306 -0.00657 1.95347 A23 1.85749 0.00068 0.00460 0.00815 0.01283 1.87032 A24 1.83577 -0.00053 -0.00008 -0.00253 -0.00265 1.83312 A25 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A26 1.91257 0.00002 -0.00411 0.00256 -0.00172 1.91085 A27 1.98675 -0.00027 0.00384 -0.00713 -0.00330 1.98345 A28 1.96006 -0.00020 -0.00340 -0.00307 -0.00658 1.95348 A29 1.83575 -0.00053 -0.00007 -0.00254 -0.00266 1.83310 A30 1.85742 0.00068 0.00460 0.00818 0.01287 1.87028 A31 1.90637 -0.00026 -0.00007 -0.00458 -0.00466 1.90171 A32 1.89848 0.00036 -0.00141 0.00612 0.00472 1.90319 A33 1.90938 0.00011 -0.00112 0.00217 0.00105 1.91043 A34 1.86071 0.00028 0.00019 0.00473 0.00490 1.86562 A35 1.94855 -0.00018 0.00132 -0.00537 -0.00407 1.94448 A36 1.93914 -0.00030 0.00106 -0.00282 -0.00177 1.93737 A37 1.90935 0.00012 -0.00111 0.00219 0.00107 1.91041 A38 1.90630 -0.00026 -0.00007 -0.00455 -0.00462 1.90168 A39 1.89853 0.00036 -0.00140 0.00608 0.00468 1.90321 A40 1.94853 -0.00018 0.00132 -0.00536 -0.00406 1.94447 A41 1.93916 -0.00030 0.00106 -0.00284 -0.00179 1.93736 A42 1.86076 0.00028 0.00019 0.00472 0.00489 1.86565 A43 1.90292 -0.00003 -0.00083 -0.00116 -0.00195 1.90098 A44 1.90296 -0.00003 -0.00082 -0.00118 -0.00197 1.90099 A45 1.88848 0.00106 0.00191 0.00313 0.00497 1.89346 A46 1.92162 0.00034 0.00103 0.00507 0.00604 1.92766 A47 1.89496 0.00031 0.00230 0.00485 0.00701 1.90197 A48 1.92152 0.00034 0.00104 0.00509 0.00607 1.92759 A49 1.89506 0.00030 0.00230 0.00479 0.00694 1.90200 A50 1.94109 -0.00226 -0.00808 -0.02229 -0.03035 1.91074 D1 -1.02832 -0.00004 0.00028 -0.00066 -0.00042 -1.02873 D2 -3.13070 -0.00010 0.00133 -0.00196 -0.00064 -3.13134 D3 1.01189 -0.00027 0.00085 -0.00425 -0.00340 1.00849 D4 2.12402 0.00012 -0.00019 0.00547 0.00527 2.12929 D5 0.02164 0.00006 0.00087 0.00417 0.00505 0.02669 D6 -2.11896 -0.00010 0.00038 0.00188 0.00229 -2.11667 D7 0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00002 D8 -3.13053 0.00016 -0.00054 0.00638 0.00582 -3.12471 D9 3.13044 -0.00015 0.00056 -0.00633 -0.00574 3.12470 D10 -0.00013 0.00000 0.00001 0.00009 0.00010 -0.00003 D11 -1.18106 0.00014 0.00751 0.00065 0.00811 -1.17295 D12 0.97600 0.00008 -0.00003 -0.00040 -0.00041 0.97560 D13 3.02471 -0.00057 0.00198 -0.00687 -0.00487 3.01984 D14 0.94954 0.00029 0.00624 0.00342 0.00961 0.95915 D15 3.10660 0.00023 -0.00129 0.00237 0.00109 3.10769 D16 -1.12788 -0.00043 0.00072 -0.00410 -0.00338 -1.13125 D17 3.07097 0.00040 0.00547 0.00487 0.01027 3.08124 D18 -1.05515 0.00034 -0.00207 0.00381 0.00175 -1.05340 D19 0.99356 -0.00031 -0.00006 -0.00265 -0.00271 0.99085 D20 -0.96070 0.00027 -0.00061 0.00463 0.00401 -0.95668 D21 -3.09822 0.00058 -0.00149 0.01278 0.01128 -3.08694 D22 1.16039 0.00019 -0.00088 0.00628 0.00540 1.16578 D23 1.05399 -0.00043 0.00162 -0.00343 -0.00183 1.05216 D24 -1.08353 -0.00012 0.00074 0.00471 0.00544 -1.07809 D25 -3.10811 -0.00051 0.00134 -0.00179 -0.00044 -3.10855 D26 -3.11801 -0.00013 -0.00003 -0.00043 -0.00047 -3.11848 D27 1.02765 0.00018 -0.00091 0.00772 0.00680 1.03446 D28 -0.99693 -0.00021 -0.00030 0.00122 0.00092 -0.99601 D29 1.02835 0.00004 -0.00030 0.00067 0.00041 1.02876 D30 -2.12382 -0.00012 0.00017 -0.00558 -0.00541 -2.12922 D31 3.13065 0.00010 -0.00135 0.00199 0.00066 3.13132 D32 -0.02151 -0.00006 -0.00088 -0.00426 -0.00515 -0.02667 D33 -1.01196 0.00027 -0.00086 0.00431 0.00344 -1.00852 D34 2.11906 0.00010 -0.00040 -0.00195 -0.00237 2.11668 D35 -0.97641 -0.00008 0.00004 0.00059 0.00061 -0.97580 D36 1.18059 -0.00014 -0.00751 -0.00043 -0.00789 1.17270 D37 -3.02523 0.00057 -0.00198 0.00712 0.00513 -3.02010 D38 -3.10694 -0.00023 0.00130 -0.00220 -0.00092 -3.10786 D39 -0.94994 -0.00029 -0.00624 -0.00323 -0.00941 -0.95935 D40 1.12742 0.00043 -0.00071 0.00433 0.00361 1.13103 D41 1.05473 -0.00034 0.00208 -0.00362 -0.00155 1.05319 D42 -3.07146 -0.00040 -0.00546 -0.00464 -0.01004 -3.08150 D43 -0.99409 0.00031 0.00006 0.00291 0.00298 -0.99111 D44 3.09835 -0.00058 0.00148 -0.01285 -0.01136 3.08699 D45 -1.16030 -0.00019 0.00088 -0.00634 -0.00547 -1.16576 D46 0.96075 -0.00027 0.00060 -0.00466 -0.00404 0.95670 D47 1.08372 0.00012 -0.00075 -0.00480 -0.00555 1.07818 D48 3.10826 0.00051 -0.00135 0.00171 0.00035 3.10861 D49 -1.05388 0.00043 -0.00163 0.00339 0.00177 -1.05211 D50 -1.02754 -0.00018 0.00090 -0.00777 -0.00687 -1.03441 D51 0.99700 0.00021 0.00029 -0.00126 -0.00097 0.99603 D52 3.11804 0.00013 0.00002 0.00042 0.00045 3.11849 D53 0.00027 0.00000 -0.00001 -0.00013 -0.00013 0.00014 D54 -2.12850 -0.00008 0.00810 -0.00251 0.00555 -2.12295 D55 2.14170 -0.00049 0.00432 -0.00923 -0.00494 2.13677 D56 2.12920 0.00008 -0.00811 0.00219 -0.00588 2.12332 D57 0.00043 0.00000 -0.00001 -0.00019 -0.00020 0.00023 D58 -2.01255 -0.00041 -0.00379 -0.00692 -0.01068 -2.02324 D59 -2.14092 0.00049 -0.00434 0.00889 0.00457 -2.13635 D60 2.01350 0.00041 0.00377 0.00651 0.01025 2.02375 D61 0.00051 0.00000 -0.00002 -0.00022 -0.00023 0.00028 D62 -1.89934 0.00016 -0.00193 0.01033 0.00837 -1.89097 D63 2.27523 -0.00018 -0.00206 0.00587 0.00368 2.27891 D64 0.19242 -0.00002 -0.00032 0.00673 0.00641 0.19882 D65 1.89860 -0.00016 0.00195 -0.01002 -0.00803 1.89057 D66 -0.19327 0.00002 0.00035 -0.00637 -0.00602 -0.19929 D67 -2.27606 0.00019 0.00209 -0.00551 -0.00330 -2.27936 D68 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D69 2.11206 -0.00036 0.00003 -0.00771 -0.00768 2.10437 D70 -2.09640 -0.00033 0.00180 -0.00719 -0.00538 -2.10178 D71 -2.11223 0.00036 -0.00002 0.00779 0.00778 -2.10445 D72 -0.00014 0.00000 0.00001 0.00007 0.00008 -0.00006 D73 2.07458 0.00003 0.00178 0.00060 0.00239 2.07697 D74 2.09629 0.00033 -0.00179 0.00725 0.00545 2.10174 D75 -2.07481 -0.00003 -0.00177 -0.00047 -0.00225 -2.07706 D76 -0.00008 0.00000 0.00000 0.00005 0.00006 -0.00002 D77 0.32110 0.00026 -0.00013 0.01203 0.01194 0.33304 D78 -1.77962 -0.00102 -0.00311 0.00087 -0.00228 -1.78191 D79 2.37475 0.00137 0.00474 0.02211 0.02694 2.40169 D80 -0.32074 -0.00026 0.00012 -0.01217 -0.01210 -0.33285 D81 1.78004 0.00102 0.00309 -0.00102 0.00210 1.78215 D82 -2.37433 -0.00137 -0.00476 -0.02229 -0.02714 -2.40147 Item Value Threshold Converged? Maximum Force 0.005108 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059226 0.001800 NO RMS Displacement 0.008905 0.001200 NO Predicted change in Energy=-3.415520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014148 0.668883 -0.666852 2 6 0 0.790918 1.294922 -0.027558 3 6 0 0.790660 -1.295046 -0.026047 4 6 0 2.014025 -0.669993 -0.666064 5 1 0 2.819454 1.277727 -1.071093 6 1 0 2.819205 -1.279465 -1.069609 7 6 0 -0.431874 0.775588 -0.825559 8 1 0 -0.405502 1.183274 -1.839589 9 6 0 -0.431960 -0.776407 -0.824755 10 1 0 -0.405398 -1.185154 -1.838347 11 1 0 0.815897 -2.387597 -0.050354 12 1 0 0.816377 2.387439 -0.053138 13 6 0 0.691603 -0.776608 1.435212 14 1 0 -0.218496 -1.175675 1.893083 15 1 0 1.535364 -1.168506 2.011052 16 6 0 0.691748 0.778209 1.434313 17 1 0 -0.218303 1.177969 1.891662 18 1 0 1.535569 1.170612 2.009720 19 8 0 -1.689082 -1.146762 -0.253413 20 8 0 -1.688795 1.146702 -0.254249 21 6 0 -2.291728 0.000242 0.310496 22 1 0 -2.168961 0.000670 1.404693 23 1 0 -3.358899 0.000260 0.062639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515557 0.000000 3 C 2.400952 2.589969 0.000000 4 C 1.338876 2.400952 1.515564 0.000000 5 H 1.087483 2.281276 3.439083 2.146247 0.000000 6 H 2.146250 3.439082 2.281285 1.087483 2.557192 7 C 2.453487 1.549753 2.534035 2.845622 3.299025 8 H 2.737629 2.174244 3.295725 3.265864 3.316602 9 C 2.845566 2.534040 1.549748 2.453436 3.853809 10 H 3.265587 3.295589 2.174181 2.737379 4.129665 11 H 3.340351 3.682675 1.093113 2.182836 4.300087 12 H 2.182827 1.093112 3.682674 3.340348 2.505996 13 C 2.873542 2.537873 1.553663 2.485061 3.876804 14 H 3.865277 3.288105 2.171568 3.433525 4.902517 15 H 3.282743 3.283080 2.172641 2.764883 4.139150 16 C 2.485073 1.553671 2.537877 2.873549 3.324712 17 H 3.433511 2.171545 3.288072 3.865257 4.244507 18 H 2.764924 2.172661 3.283094 3.282768 3.339348 19 O 4.145046 3.487582 2.494554 3.756406 5.183979 20 O 3.756373 2.494461 3.487392 4.144978 4.583526 21 C 4.465743 3.360534 3.360379 4.465690 5.446554 22 H 4.715528 3.533740 3.533447 4.715420 5.713552 23 H 5.463410 4.348018 4.347932 5.463383 6.410095 6 7 8 9 10 6 H 0.000000 7 C 3.853870 0.000000 8 H 4.129974 1.093233 0.000000 9 C 3.298954 1.551996 2.207020 0.000000 10 H 3.316311 2.207023 2.368429 1.093228 0.000000 11 H 2.506009 3.487638 4.176637 2.180086 2.476762 12 H 4.300083 2.180098 2.476773 3.487644 4.176497 13 C 3.324708 2.963545 3.971032 2.523855 3.476566 14 H 4.244519 3.353204 4.419554 2.755291 3.736120 15 H 3.339316 3.961804 4.911748 3.473602 4.310999 16 C 3.876818 2.523797 3.476559 2.963602 3.970997 17 H 4.902505 2.755143 3.735947 3.353230 4.419538 18 H 4.139186 3.473569 4.311042 3.961856 4.911680 19 O 4.583496 2.367140 3.097192 1.429667 2.039934 20 O 5.183933 1.429675 2.039971 2.367162 3.097422 21 C 5.446465 2.313189 3.095203 2.313161 3.095308 22 H 5.713380 2.931211 3.877332 2.931119 3.877324 23 H 6.410042 3.155551 3.706824 3.155574 3.707036 11 12 13 14 15 11 H 0.000000 12 H 4.775037 0.000000 13 C 2.194913 3.498849 0.000000 14 H 2.513100 4.189812 1.094158 0.000000 15 H 2.500643 4.174035 1.094125 1.757838 0.000000 16 C 3.498853 2.194917 1.554817 2.203787 2.198639 17 H 4.189780 2.513090 2.203780 2.353645 2.931816 18 H 4.174049 2.500657 2.198636 2.931793 2.339119 19 O 2.802824 4.336820 2.942130 2.602096 3.940219 20 O 4.336626 2.802813 3.495668 3.488016 4.570227 21 C 3.935647 3.935893 3.281577 2.861059 4.347930 22 H 4.090276 4.090743 2.964442 2.329512 3.931497 23 H 4.810774 4.810920 4.346728 3.820403 5.395937 16 17 18 19 20 16 C 0.000000 17 H 1.094152 0.000000 18 H 1.094124 1.757856 0.000000 19 O 3.496037 3.488396 4.570597 0.000000 20 O 2.941770 2.601587 3.939879 2.293463 0.000000 21 C 3.281665 2.861157 4.348026 1.413079 1.413095 22 H 2.964641 2.329858 3.931712 2.072727 2.072689 23 H 4.346772 3.820427 5.395985 2.050326 2.050364 21 22 23 21 C 0.000000 22 H 1.101063 0.000000 23 H 1.095575 1.793617 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.020116 -0.669186 -0.666224 2 6 0 -0.796163 -1.294964 -0.028060 3 6 0 -0.796000 1.295005 -0.027424 4 6 0 -2.020042 0.669690 -0.665889 5 1 0 -2.825842 -1.278196 -1.069377 6 1 0 -2.825687 1.278996 -1.068758 7 6 0 0.425734 -0.775854 -0.827575 8 1 0 0.398266 -1.183884 -1.841437 9 6 0 0.425764 0.776141 -0.827296 10 1 0 0.398076 1.184544 -1.840996 11 1 0 -0.821305 2.387547 -0.052073 12 1 0 -0.821609 -2.387490 -0.053242 13 6 0 -0.695323 0.777064 1.433901 14 1 0 0.215262 1.176320 1.890640 15 1 0 -1.538467 1.169126 2.010532 16 6 0 -0.695411 -0.777752 1.433527 17 1 0 0.215156 -1.177324 1.890014 18 1 0 -1.538586 -1.169993 2.009991 19 8 0 1.683496 1.146735 -0.257457 20 8 0 1.683294 -1.146728 -0.257518 21 6 0 2.286803 -0.000055 0.306179 22 1 0 2.165235 -0.000118 1.400510 23 1 0 3.353701 -0.000117 0.057153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115831 1.1830054 1.0837180 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1199033599 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\exo\product_min_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 -0.000718 -0.000019 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850605 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029854 0.001062032 0.000232748 2 6 0.001106341 -0.000597366 -0.000413291 3 6 0.001108692 0.000594899 -0.000415431 4 6 0.000027660 -0.001063289 0.000234730 5 1 -0.000188571 -0.000434863 0.000044960 6 1 -0.000188204 0.000434971 0.000045349 7 6 -0.000805392 0.001281991 0.000981627 8 1 -0.000132728 0.000280594 -0.000620362 9 6 -0.000807452 -0.001276603 0.000976642 10 1 -0.000135445 -0.000279967 -0.000622775 11 1 -0.000148528 -0.000603611 0.000172704 12 1 -0.000149107 0.000603826 0.000172349 13 6 0.000139616 0.000263388 -0.000114421 14 1 -0.000333936 -0.000113706 0.000193266 15 1 0.000316569 0.000006739 0.000059835 16 6 0.000142565 -0.000264704 -0.000118416 17 1 -0.000334364 0.000114900 0.000195909 18 1 0.000316086 -0.000005813 0.000059533 19 8 0.000555437 0.001248640 -0.000655239 20 8 0.000549268 -0.001255225 -0.000665172 21 6 -0.000276338 0.000004532 -0.000576156 22 1 0.000038440 -0.000002102 0.000822094 23 1 -0.000830466 0.000000738 0.000009514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281991 RMS 0.000561454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834988 RMS 0.000281076 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 8.4853D-01 2.5514D-01 Trust test= 1.02D+00 RLast= 8.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01278 0.01609 Eigenvalues --- 0.01831 0.01970 0.02798 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04464 0.04929 0.04972 Eigenvalues --- 0.05201 0.05205 0.05544 0.06555 0.06884 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08452 0.08768 0.08870 0.10195 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20774 0.23682 0.24180 Eigenvalues --- 0.25477 0.25785 0.27273 0.27765 0.27807 Eigenvalues --- 0.30072 0.32621 0.32904 0.32940 0.32944 Eigenvalues --- 0.33112 0.33160 0.33254 0.33286 0.33744 Eigenvalues --- 0.34293 0.35732 0.36093 0.36217 0.36760 Eigenvalues --- 0.38170 0.39334 0.51239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.62404897D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02994 -0.02994 Iteration 1 RMS(Cart)= 0.00477280 RMS(Int)= 0.00000752 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86399 -0.00029 -0.00018 -0.00108 -0.00126 2.86272 R2 2.53011 0.00053 0.00013 0.00126 0.00139 2.53150 R3 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R4 2.92861 0.00082 -0.00002 0.00293 0.00290 2.93151 R5 2.06568 0.00060 -0.00003 0.00159 0.00156 2.06725 R6 2.93601 0.00016 0.00013 0.00071 0.00085 2.93686 R7 2.86400 -0.00029 -0.00018 -0.00109 -0.00127 2.86273 R8 2.92860 0.00082 -0.00002 0.00293 0.00291 2.93151 R9 2.06568 0.00060 -0.00003 0.00159 0.00156 2.06725 R10 2.93600 0.00016 0.00013 0.00072 0.00085 2.93685 R11 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R12 2.06591 0.00068 -0.00001 0.00186 0.00185 2.06776 R13 2.93285 0.00083 0.00015 0.00309 0.00324 2.93608 R14 2.70169 -0.00042 -0.00045 -0.00192 -0.00236 2.69933 R15 2.06590 0.00068 -0.00001 0.00187 0.00185 2.06776 R16 2.70168 -0.00042 -0.00045 -0.00191 -0.00236 2.69932 R17 2.06766 0.00040 -0.00007 0.00098 0.00091 2.06857 R18 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 R19 2.93818 -0.00005 0.00008 -0.00018 -0.00010 2.93808 R20 2.06765 0.00040 -0.00007 0.00098 0.00092 2.06856 R21 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R22 2.67033 -0.00015 -0.00045 -0.00135 -0.00181 2.66853 R23 2.67036 -0.00015 -0.00045 -0.00136 -0.00182 2.66855 R24 2.08071 0.00082 0.00022 0.00280 0.00301 2.08372 R25 2.07034 0.00081 0.00013 0.00255 0.00268 2.07302 A1 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A2 2.12142 0.00024 0.00025 0.00222 0.00247 2.12390 A3 2.16537 -0.00029 -0.00033 -0.00257 -0.00290 2.16247 A4 1.85585 0.00005 -0.00015 0.00011 -0.00004 1.85581 A5 1.96512 0.00014 0.00009 0.00200 0.00209 1.96721 A6 1.88708 -0.00025 0.00002 -0.00167 -0.00165 1.88543 A7 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A8 1.89936 0.00021 -0.00002 0.00138 0.00136 1.90072 A9 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A10 1.85579 0.00005 -0.00015 0.00014 0.00000 1.85578 A11 1.96512 0.00014 0.00009 0.00199 0.00208 1.96720 A12 1.88707 -0.00025 0.00002 -0.00166 -0.00164 1.88543 A13 1.91903 -0.00010 0.00004 -0.00031 -0.00027 1.91876 A14 1.89944 0.00021 -0.00002 0.00134 0.00132 1.90076 A15 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A16 1.99626 0.00005 0.00007 0.00037 0.00044 1.99671 A17 2.16537 -0.00029 -0.00033 -0.00257 -0.00290 2.16247 A18 2.12143 0.00024 0.00025 0.00222 0.00247 2.12390 A19 1.91093 -0.00011 -0.00005 -0.00091 -0.00096 1.90997 A20 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A21 1.98333 0.00070 -0.00010 0.00579 0.00569 1.98902 A22 1.95347 0.00017 -0.00020 -0.00117 -0.00137 1.95210 A23 1.87032 -0.00019 0.00038 -0.00148 -0.00110 1.86922 A24 1.83312 -0.00041 -0.00008 -0.00173 -0.00181 1.83131 A25 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A26 1.91085 -0.00011 -0.00005 -0.00087 -0.00093 1.90993 A27 1.98345 0.00070 -0.00010 0.00573 0.00563 1.98908 A28 1.95348 0.00017 -0.00020 -0.00117 -0.00137 1.95211 A29 1.83310 -0.00040 -0.00008 -0.00172 -0.00180 1.83130 A30 1.87028 -0.00019 0.00039 -0.00147 -0.00109 1.86920 A31 1.90171 0.00003 -0.00014 0.00080 0.00066 1.90237 A32 1.90319 -0.00006 0.00014 -0.00098 -0.00084 1.90236 A33 1.91043 0.00009 0.00003 0.00036 0.00039 1.91081 A34 1.86562 0.00006 0.00015 0.00103 0.00117 1.86679 A35 1.94448 -0.00007 -0.00012 0.00032 0.00019 1.94467 A36 1.93737 -0.00005 -0.00005 -0.00151 -0.00156 1.93581 A37 1.91041 0.00009 0.00003 0.00037 0.00040 1.91081 A38 1.90168 0.00003 -0.00014 0.00082 0.00068 1.90236 A39 1.90321 -0.00006 0.00014 -0.00099 -0.00085 1.90236 A40 1.94447 -0.00007 -0.00012 0.00032 0.00020 1.94467 A41 1.93736 -0.00005 -0.00005 -0.00151 -0.00156 1.93580 A42 1.86565 0.00006 0.00015 0.00101 0.00116 1.86681 A43 1.90098 0.00083 -0.00006 0.00365 0.00359 1.90457 A44 1.90099 0.00083 -0.00006 0.00364 0.00358 1.90457 A45 1.89346 -0.00081 0.00015 -0.00301 -0.00286 1.89060 A46 1.92766 0.00015 0.00018 0.00034 0.00052 1.92818 A47 1.90197 0.00033 0.00021 0.00257 0.00278 1.90475 A48 1.92759 0.00015 0.00018 0.00037 0.00055 1.92814 A49 1.90200 0.00033 0.00021 0.00256 0.00277 1.90478 A50 1.91074 -0.00014 -0.00091 -0.00276 -0.00367 1.90707 D1 -1.02873 -0.00012 -0.00001 -0.00032 -0.00033 -1.02906 D2 -3.13134 -0.00011 -0.00002 -0.00117 -0.00119 -3.13253 D3 1.00849 0.00003 -0.00010 0.00053 0.00042 1.00892 D4 2.12929 -0.00009 0.00016 -0.00154 -0.00138 2.12791 D5 0.02669 -0.00008 0.00015 -0.00239 -0.00224 0.02444 D6 -2.11667 0.00006 0.00007 -0.00070 -0.00063 -2.11729 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -3.12471 0.00002 0.00017 -0.00129 -0.00111 -3.12582 D9 3.12470 -0.00002 -0.00017 0.00130 0.00113 3.12583 D10 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 D11 -1.17295 -0.00005 0.00024 0.00220 0.00244 -1.17050 D12 0.97560 -0.00001 -0.00001 -0.00017 -0.00019 0.97541 D13 3.01984 -0.00018 -0.00015 0.00092 0.00078 3.02062 D14 0.95915 0.00010 0.00029 0.00450 0.00479 0.96394 D15 3.10769 0.00013 0.00003 0.00213 0.00216 3.10985 D16 -1.13125 -0.00004 -0.00010 0.00323 0.00313 -1.12813 D17 3.08124 0.00011 0.00031 0.00340 0.00371 3.08495 D18 -1.05340 0.00015 0.00005 0.00103 0.00108 -1.05232 D19 0.99085 -0.00002 -0.00008 0.00213 0.00205 0.99289 D20 -0.95668 -0.00004 0.00012 -0.00041 -0.00029 -0.95698 D21 -3.08694 -0.00004 0.00034 -0.00155 -0.00121 -3.08815 D22 1.16578 -0.00009 0.00016 -0.00267 -0.00250 1.16328 D23 1.05216 0.00000 -0.00005 -0.00044 -0.00050 1.05167 D24 -1.07809 0.00000 0.00016 -0.00158 -0.00142 -1.07951 D25 -3.10855 -0.00005 -0.00001 -0.00270 -0.00271 -3.11126 D26 -3.11848 -0.00002 -0.00001 -0.00084 -0.00086 -3.11933 D27 1.03446 -0.00001 0.00020 -0.00198 -0.00178 1.03268 D28 -0.99601 -0.00006 0.00003 -0.00309 -0.00307 -0.99908 D29 1.02876 0.00011 0.00001 0.00030 0.00031 1.02908 D30 -2.12922 0.00009 -0.00016 0.00149 0.00133 -2.12789 D31 3.13132 0.00011 0.00002 0.00118 0.00120 3.13252 D32 -0.02667 0.00008 -0.00015 0.00237 0.00222 -0.02445 D33 -1.00852 -0.00003 0.00010 -0.00051 -0.00041 -1.00893 D34 2.11668 -0.00006 -0.00007 0.00068 0.00060 2.11729 D35 -0.97580 0.00001 0.00002 0.00029 0.00031 -0.97549 D36 1.17270 0.00005 -0.00024 -0.00206 -0.00229 1.17041 D37 -3.02010 0.00018 0.00015 -0.00078 -0.00063 -3.02073 D38 -3.10786 -0.00013 -0.00003 -0.00202 -0.00205 -3.10991 D39 -0.95935 -0.00010 -0.00028 -0.00438 -0.00466 -0.96401 D40 1.13103 0.00004 0.00011 -0.00310 -0.00299 1.12804 D41 1.05319 -0.00015 -0.00005 -0.00090 -0.00095 1.05224 D42 -3.08150 -0.00011 -0.00030 -0.00325 -0.00355 -3.08505 D43 -0.99111 0.00002 0.00009 -0.00197 -0.00189 -0.99300 D44 3.08699 0.00004 -0.00034 0.00152 0.00118 3.08817 D45 -1.16576 0.00009 -0.00016 0.00265 0.00249 -1.16328 D46 0.95670 0.00004 -0.00012 0.00040 0.00028 0.95698 D47 1.07818 0.00000 -0.00017 0.00153 0.00137 1.07954 D48 3.10861 0.00005 0.00001 0.00266 0.00267 3.11128 D49 -1.05211 0.00000 0.00005 0.00041 0.00047 -1.05164 D50 -1.03441 0.00001 -0.00021 0.00195 0.00175 -1.03266 D51 0.99603 0.00006 -0.00003 0.00308 0.00305 0.99908 D52 3.11849 0.00002 0.00001 0.00083 0.00085 3.11934 D53 0.00014 0.00000 0.00000 -0.00008 -0.00009 0.00005 D54 -2.12295 0.00013 0.00017 0.00215 0.00231 -2.12064 D55 2.13677 0.00051 -0.00015 0.00546 0.00531 2.14207 D56 2.12332 -0.00013 -0.00018 -0.00235 -0.00253 2.12079 D57 0.00023 0.00000 -0.00001 -0.00013 -0.00013 0.00010 D58 -2.02324 0.00038 -0.00032 0.00319 0.00286 -2.02037 D59 -2.13635 -0.00051 0.00014 -0.00569 -0.00555 -2.14189 D60 2.02375 -0.00038 0.00031 -0.00346 -0.00315 2.02060 D61 0.00028 0.00000 -0.00001 -0.00015 -0.00015 0.00013 D62 -1.89097 0.00006 0.00025 -0.00236 -0.00211 -1.89308 D63 2.27891 -0.00010 0.00011 -0.00380 -0.00369 2.27522 D64 0.19882 0.00000 0.00019 -0.00087 -0.00068 0.19814 D65 1.89057 -0.00006 -0.00024 0.00258 0.00234 1.89290 D66 -0.19929 0.00000 -0.00018 0.00112 0.00094 -0.19835 D67 -2.27936 0.00011 -0.00010 0.00403 0.00393 -2.27543 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D69 2.10437 0.00005 -0.00023 0.00148 0.00125 2.10562 D70 -2.10178 0.00005 -0.00016 0.00196 0.00180 -2.09997 D71 -2.10445 -0.00005 0.00023 -0.00144 -0.00120 -2.10565 D72 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00003 D73 2.07697 0.00000 0.00007 0.00052 0.00059 2.07756 D74 2.10174 -0.00005 0.00016 -0.00194 -0.00178 2.09996 D75 -2.07706 0.00000 -0.00007 -0.00047 -0.00053 -2.07759 D76 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D77 0.33304 -0.00015 0.00036 -0.00232 -0.00196 0.33108 D78 -1.78191 0.00009 -0.00007 -0.00107 -0.00114 -1.78304 D79 2.40169 -0.00004 0.00081 0.00050 0.00130 2.40299 D80 -0.33285 0.00015 -0.00036 0.00222 0.00185 -0.33099 D81 1.78215 -0.00009 0.00006 0.00095 0.00101 1.78316 D82 -2.40147 0.00004 -0.00081 -0.00060 -0.00142 -2.40289 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.027263 0.001800 NO RMS Displacement 0.004770 0.001200 NO Predicted change in Energy=-3.096337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013499 0.669273 -0.666426 2 6 0 0.791889 1.295614 -0.025915 3 6 0 0.791676 -1.295751 -0.024436 4 6 0 2.013391 -0.670338 -0.665659 5 1 0 2.819022 1.275256 -1.073250 6 1 0 2.818817 -1.276916 -1.071791 7 6 0 -0.433294 0.776430 -0.823329 8 1 0 -0.405637 1.183066 -1.838800 9 6 0 -0.433396 -0.777278 -0.822482 10 1 0 -0.405692 -1.185033 -1.837501 11 1 0 0.815896 -2.389193 -0.046900 12 1 0 0.816290 2.389025 -0.049618 13 6 0 0.696776 -0.776612 1.437329 14 1 0 -0.211780 -1.176068 1.899064 15 1 0 1.543952 -1.167021 2.009747 16 6 0 0.696898 0.778153 1.436445 17 1 0 -0.211603 1.178276 1.897701 18 1 0 1.544135 1.169074 2.008424 19 8 0 -1.692353 -1.144798 -0.256495 20 8 0 -1.692133 1.144747 -0.257586 21 6 0 -2.299539 0.000293 0.304025 22 1 0 -2.183387 0.000827 1.400548 23 1 0 -3.367458 0.000259 0.053146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514888 0.000000 3 C 2.401316 2.591365 0.000000 4 C 1.339611 2.401314 1.514892 0.000000 5 H 1.087010 2.281796 3.438055 2.144880 0.000000 6 H 2.144880 3.438053 2.281800 1.087010 2.552173 7 C 2.454159 1.551288 2.536280 2.846800 3.299826 8 H 2.736908 2.175612 3.296970 3.265435 3.315569 9 C 2.846780 2.536281 1.551288 2.454139 3.854089 10 H 3.265325 3.296916 2.175581 2.736802 4.127455 11 H 3.342496 3.684945 1.093941 2.184335 4.300477 12 H 2.184332 1.093940 3.684945 3.342494 2.509829 13 C 2.872304 2.538553 1.554113 2.483412 3.875191 14 H 3.865085 3.289697 2.172808 3.432922 4.901979 15 H 3.279382 3.282391 2.172646 2.761316 4.134658 16 C 2.483416 1.554119 2.538550 2.872303 3.324017 17 H 3.432916 2.172801 3.289679 3.865074 4.245073 18 H 2.761326 2.172652 3.282388 3.279384 3.336664 19 O 4.146352 3.490020 2.499408 3.758333 5.184232 20 O 3.758315 2.499360 3.489942 4.146320 4.586160 21 C 4.471197 3.368033 3.367971 4.471174 5.451797 22 H 4.725786 3.544509 3.544389 4.725741 5.724330 23 H 5.469923 4.357105 4.357070 5.469911 6.416146 6 7 8 9 10 6 H 0.000000 7 C 3.854114 0.000000 8 H 4.127581 1.094212 0.000000 9 C 3.299801 1.553708 2.208307 0.000000 10 H 3.315451 2.208312 2.368099 1.094210 0.000000 11 H 2.509832 3.490629 4.179005 2.181863 2.479623 12 H 4.300474 2.181869 2.479640 3.490631 4.178954 13 C 3.324011 2.966407 3.973497 2.526665 3.479476 14 H 4.245076 3.357490 4.424333 2.759521 3.741603 15 H 3.336650 3.963940 4.912751 3.476107 4.313091 16 C 3.875190 2.526641 3.479478 2.966426 3.973478 17 H 4.901969 2.759462 3.741539 3.357496 4.424322 18 H 4.134659 3.476092 4.313112 3.963955 4.912716 19 O 4.586155 2.365935 3.094879 1.428420 2.038797 20 O 5.184212 1.428425 2.038818 2.365947 3.094985 21 C 5.451761 2.314343 3.094756 2.314330 3.094799 22 H 5.724259 2.934282 3.879621 2.934242 3.879616 23 H 6.416126 3.159109 3.708217 3.159115 3.708304 11 12 13 14 15 11 H 0.000000 12 H 4.778219 0.000000 13 C 2.194890 3.499508 0.000000 14 H 2.512879 4.190964 1.094640 0.000000 15 H 2.500713 4.173241 1.094435 1.759240 0.000000 16 C 3.499508 2.194891 1.554766 2.204245 2.197698 17 H 4.190950 2.512873 2.204242 2.354345 2.931714 18 H 4.173242 2.500715 2.197694 2.931704 2.336095 19 O 2.807803 4.338663 2.951701 2.615246 3.950951 20 O 4.338586 2.807787 3.503033 3.496965 4.577916 21 C 3.941919 3.942017 3.296340 2.878665 4.364004 22 H 4.099146 4.099334 2.983472 2.349646 3.953233 23 H 4.818707 4.818767 4.363197 3.840503 5.414128 16 17 18 19 20 16 C 0.000000 17 H 1.094637 0.000000 18 H 1.094435 1.759250 0.000000 19 O 3.503186 3.497121 4.578069 0.000000 20 O 2.951542 2.615024 3.950800 2.289545 0.000000 21 C 3.296373 2.878701 4.364040 1.412123 1.412134 22 H 2.983550 2.349783 3.953320 2.073490 2.073473 23 H 4.363213 3.840511 5.414147 2.052562 2.052589 21 22 23 21 C 0.000000 22 H 1.102657 0.000000 23 H 1.096993 1.793743 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017750 -0.669704 -0.672324 2 6 0 -0.797556 -1.295674 -0.028759 3 6 0 -0.797492 1.295691 -0.028499 4 6 0 -2.017720 0.669907 -0.672188 5 1 0 -2.822319 -1.275925 -1.080682 6 1 0 -2.822260 1.276248 -1.080424 7 6 0 0.429397 -0.776796 -0.823647 8 1 0 0.404058 -1.183911 -1.838986 9 6 0 0.429410 0.776912 -0.823531 10 1 0 0.403977 1.184188 -1.838802 11 1 0 -0.821722 2.389121 -0.051533 12 1 0 -0.821842 -2.389098 -0.052003 13 6 0 -0.705866 0.777246 1.433720 14 1 0 0.201621 1.176971 1.897319 15 1 0 -1.554355 1.167876 2.004038 16 6 0 -0.705899 -0.777520 1.433568 17 1 0 0.201580 -1.177373 1.897064 18 1 0 -1.554404 -1.168219 2.003814 19 8 0 1.687064 1.144771 -0.254874 20 8 0 1.686975 -1.144774 -0.254887 21 6 0 2.293045 -0.000022 0.307556 22 1 0 2.174417 -0.000046 1.403813 23 1 0 3.361529 -0.000045 0.059091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116348 1.1797058 1.0812168 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7341015681 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\exo\product_min_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000061 0.001502 -0.000011 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876167 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079158 -0.000005358 0.000006032 2 6 0.000163657 -0.000129684 -0.000055025 3 6 0.000164219 0.000128361 -0.000056415 4 6 -0.000079508 0.000004453 0.000007045 5 1 -0.000060672 -0.000053909 0.000022190 6 1 -0.000060832 0.000053897 0.000022111 7 6 -0.000172949 0.000358731 0.000059443 8 1 -0.000000198 0.000109240 -0.000042810 9 6 -0.000172908 -0.000356857 0.000056126 10 1 -0.000001269 -0.000107985 -0.000044112 11 1 -0.000027675 -0.000069064 0.000038166 12 1 -0.000028016 0.000069168 0.000037937 13 6 -0.000080717 0.000174320 -0.000139156 14 1 -0.000133830 -0.000009072 0.000078162 15 1 0.000028162 -0.000071124 0.000015720 16 6 -0.000079017 -0.000174913 -0.000141444 17 1 -0.000133860 0.000009715 0.000079475 18 1 0.000027849 0.000071971 0.000015925 19 8 0.000257227 -0.000257554 -0.000146004 20 8 0.000253687 0.000252579 -0.000151317 21 6 -0.000048785 0.000003506 0.000593843 22 1 0.000146571 -0.000001224 0.000007815 23 1 0.000118022 0.000000804 -0.000263708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593843 RMS 0.000143599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329972 RMS 0.000089119 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.56D-05 DEPred=-3.10D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 8.4853D-01 7.6008D-02 Trust test= 8.26D-01 RLast= 2.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01123 0.01280 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04521 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05727 0.06549 0.06889 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08124 Eigenvalues --- 0.08173 0.08872 0.09501 0.10262 0.10295 Eigenvalues --- 0.11818 0.11996 0.12223 0.14573 0.15987 Eigenvalues --- 0.16330 0.19028 0.21018 0.23990 0.24193 Eigenvalues --- 0.25496 0.25787 0.27742 0.27809 0.28328 Eigenvalues --- 0.30267 0.32552 0.32904 0.32943 0.32947 Eigenvalues --- 0.33054 0.33149 0.33160 0.33286 0.33479 Eigenvalues --- 0.33883 0.35269 0.36084 0.36217 0.36238 Eigenvalues --- 0.38297 0.39336 0.51075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.81553777D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84532 0.16792 -0.01323 Iteration 1 RMS(Cart)= 0.00206598 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R2 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R5 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R6 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R7 2.86273 -0.00009 0.00012 -0.00053 -0.00042 2.86231 R8 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93685 -0.00003 -0.00007 -0.00002 -0.00010 2.93675 R11 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R12 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R13 2.93608 0.00033 -0.00044 0.00218 0.00174 2.93782 R14 2.69933 -0.00031 0.00017 -0.00078 -0.00062 2.69872 R15 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R16 2.69932 -0.00031 0.00017 -0.00078 -0.00061 2.69871 R17 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R18 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R19 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R20 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.66853 0.00023 0.00008 0.00035 0.00043 2.66895 R23 2.66855 0.00023 0.00008 0.00034 0.00042 2.66897 R24 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 R25 2.07302 -0.00005 -0.00036 0.00034 -0.00001 2.07300 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A3 2.16247 -0.00002 0.00030 -0.00055 -0.00024 2.16222 A4 1.85581 0.00003 -0.00006 0.00048 0.00042 1.85623 A5 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A6 1.88543 0.00005 0.00026 0.00040 0.00066 1.88610 A7 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A8 1.90072 -0.00011 -0.00022 -0.00087 -0.00109 1.89964 A9 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A10 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85621 A11 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A12 1.88543 0.00005 0.00026 0.00040 0.00067 1.88609 A13 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A14 1.90076 -0.00011 -0.00021 -0.00089 -0.00110 1.89966 A15 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A16 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A17 2.16247 -0.00002 0.00030 -0.00055 -0.00024 2.16223 A18 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A19 1.90997 0.00006 0.00013 0.00025 0.00037 1.91034 A20 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A21 1.98902 -0.00018 -0.00092 -0.00028 -0.00120 1.98782 A22 1.95210 0.00000 0.00012 0.00083 0.00096 1.95306 A23 1.86922 0.00004 0.00034 -0.00003 0.00031 1.86953 A24 1.83131 0.00009 0.00024 -0.00040 -0.00016 1.83115 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A26 1.90993 0.00006 0.00012 0.00027 0.00039 1.91032 A27 1.98908 -0.00018 -0.00091 -0.00031 -0.00123 1.98785 A28 1.95211 0.00000 0.00012 0.00083 0.00096 1.95307 A29 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83114 A30 1.86920 0.00004 0.00034 -0.00002 0.00032 1.86951 A31 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A32 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A33 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A34 1.86679 0.00000 -0.00012 0.00009 -0.00003 1.86676 A35 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A36 1.93581 -0.00001 0.00022 0.00016 0.00038 1.93619 A37 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A38 1.90236 0.00002 -0.00017 0.00038 0.00022 1.90257 A39 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A40 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A41 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A42 1.86681 0.00000 -0.00011 0.00007 -0.00004 1.86677 A43 1.90457 -0.00019 -0.00058 0.00032 -0.00026 1.90431 A44 1.90457 -0.00019 -0.00058 0.00032 -0.00026 1.90431 A45 1.89060 0.00017 0.00051 -0.00056 -0.00006 1.89054 A46 1.92818 -0.00003 0.00000 0.00035 0.00035 1.92853 A47 1.90475 -0.00016 -0.00034 -0.00084 -0.00118 1.90357 A48 1.92814 -0.00003 -0.00001 0.00037 0.00036 1.92850 A49 1.90478 -0.00017 -0.00034 -0.00085 -0.00119 1.90359 A50 1.90707 0.00022 0.00017 0.00149 0.00165 1.90872 D1 -1.02906 0.00000 0.00005 -0.00001 0.00004 -1.02903 D2 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D3 1.00892 -0.00009 -0.00011 -0.00057 -0.00068 1.00823 D4 2.12791 0.00003 0.00028 -0.00052 -0.00023 2.12768 D5 0.02444 -0.00001 0.00041 -0.00108 -0.00066 0.02378 D6 -2.11729 -0.00006 0.00013 -0.00108 -0.00096 -2.11825 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -3.12582 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D9 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12611 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17050 -0.00006 -0.00027 -0.00124 -0.00151 -1.17201 D12 0.97541 -0.00003 0.00002 -0.00027 -0.00024 0.97517 D13 3.02062 -0.00005 -0.00019 -0.00119 -0.00137 3.01925 D14 0.96394 0.00000 -0.00061 -0.00012 -0.00074 0.96320 D15 3.10985 0.00003 -0.00032 0.00085 0.00053 3.11038 D16 -1.12813 0.00001 -0.00053 -0.00008 -0.00060 -1.12873 D17 3.08495 -0.00008 -0.00044 -0.00152 -0.00196 3.08299 D18 -1.05232 -0.00005 -0.00014 -0.00055 -0.00070 -1.05302 D19 0.99289 -0.00006 -0.00035 -0.00147 -0.00183 0.99106 D20 -0.95698 0.00008 0.00010 0.00054 0.00064 -0.95633 D21 -3.08815 0.00005 0.00034 0.00052 0.00086 -3.08729 D22 1.16328 0.00006 0.00046 0.00051 0.00097 1.16425 D23 1.05167 0.00008 0.00005 0.00087 0.00092 1.05259 D24 -1.07951 0.00006 0.00029 0.00085 0.00114 -1.07837 D25 -3.11126 0.00006 0.00041 0.00083 0.00125 -3.11002 D26 -3.11933 0.00000 0.00013 -0.00028 -0.00015 -3.11948 D27 1.03268 -0.00002 0.00036 -0.00029 0.00007 1.03275 D28 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D29 1.02908 0.00000 -0.00004 0.00000 -0.00005 1.02903 D30 -2.12789 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D31 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D32 -0.02445 0.00001 -0.00041 0.00108 0.00066 -0.02379 D33 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D34 2.11729 0.00006 -0.00012 0.00109 0.00096 2.11825 D35 -0.97549 0.00003 -0.00004 0.00031 0.00027 -0.97522 D36 1.17041 0.00006 0.00025 0.00129 0.00154 1.17195 D37 -3.02073 0.00005 0.00016 0.00125 0.00141 -3.01931 D38 -3.10991 -0.00003 0.00031 -0.00081 -0.00050 -3.11041 D39 -0.96401 0.00000 0.00060 0.00017 0.00077 -0.96324 D40 1.12804 -0.00001 0.00051 0.00013 0.00064 1.12868 D41 1.05224 0.00005 0.00013 0.00060 0.00073 1.05297 D42 -3.08505 0.00008 0.00042 0.00158 0.00200 -3.08305 D43 -0.99300 0.00006 0.00033 0.00154 0.00187 -0.99113 D44 3.08817 -0.00005 -0.00033 -0.00054 -0.00088 3.08729 D45 -1.16328 -0.00006 -0.00046 -0.00052 -0.00098 -1.16425 D46 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95633 D47 1.07954 -0.00006 -0.00028 -0.00088 -0.00116 1.07838 D48 3.11128 -0.00006 -0.00041 -0.00085 -0.00126 3.11002 D49 -1.05164 -0.00008 -0.00005 -0.00089 -0.00093 -1.05258 D50 -1.03266 0.00002 -0.00036 0.00027 -0.00009 -1.03275 D51 0.99908 0.00001 -0.00048 0.00030 -0.00018 0.99889 D52 3.11934 0.00000 -0.00012 0.00026 0.00014 3.11948 D53 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00004 D54 -2.12064 -0.00006 -0.00028 -0.00068 -0.00096 -2.12160 D55 2.14207 -0.00017 -0.00089 -0.00083 -0.00172 2.14035 D56 2.12079 0.00006 0.00031 0.00059 0.00090 2.12170 D57 0.00010 0.00000 0.00002 -0.00006 -0.00004 0.00006 D58 -2.02037 -0.00011 -0.00058 -0.00021 -0.00080 -2.02117 D59 -2.14189 0.00017 0.00092 0.00073 0.00165 -2.14025 D60 2.02060 0.00011 0.00062 0.00008 0.00070 2.02130 D61 0.00013 0.00000 0.00002 -0.00007 -0.00005 0.00007 D62 -1.89308 0.00010 0.00044 0.00208 0.00252 -1.89057 D63 2.27522 0.00010 0.00062 0.00197 0.00258 2.27781 D64 0.19814 0.00003 0.00019 0.00122 0.00141 0.19955 D65 1.89290 -0.00010 -0.00047 -0.00197 -0.00244 1.89046 D66 -0.19835 -0.00003 -0.00022 -0.00110 -0.00133 -0.19967 D67 -2.27543 -0.00010 -0.00065 -0.00185 -0.00250 -2.27793 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D69 2.10562 0.00004 -0.00029 0.00041 0.00012 2.10574 D70 -2.09997 0.00003 -0.00035 0.00045 0.00010 -2.09987 D71 -2.10565 -0.00004 0.00029 -0.00039 -0.00010 -2.10575 D72 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D73 2.07756 -0.00001 -0.00006 0.00006 0.00000 2.07756 D74 2.09996 -0.00003 0.00035 -0.00044 -0.00009 2.09987 D75 -2.07759 0.00001 0.00005 -0.00003 0.00002 -2.07757 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 0.33108 0.00008 0.00046 0.00187 0.00233 0.33341 D78 -1.78304 0.00003 0.00015 0.00156 0.00171 -1.78134 D79 2.40299 -0.00011 0.00015 0.00004 0.00020 2.40319 D80 -0.33099 -0.00008 -0.00045 -0.00192 -0.00237 -0.33336 D81 1.78316 -0.00003 -0.00013 -0.00162 -0.00175 1.78140 D82 -2.40289 0.00011 -0.00014 -0.00010 -0.00024 -2.40313 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012660 0.001800 NO RMS Displacement 0.002067 0.001200 NO Predicted change in Energy=-3.866301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013859 0.669233 -0.666217 2 6 0 0.792035 1.295643 -0.026700 3 6 0 0.791834 -1.295785 -0.025231 4 6 0 2.013757 -0.670289 -0.665455 5 1 0 2.819590 1.274929 -1.072714 6 1 0 2.819396 -1.276569 -1.071264 7 6 0 -0.432924 0.776886 -0.824467 8 1 0 -0.405918 1.184551 -1.839714 9 6 0 -0.433028 -0.777743 -0.823612 10 1 0 -0.406018 -1.186533 -1.838405 11 1 0 0.815924 -2.389372 -0.047157 12 1 0 0.816295 2.389201 -0.049859 13 6 0 0.694418 -0.776542 1.436277 14 1 0 -0.215195 -1.175744 1.896693 15 1 0 1.540607 -1.167374 2.010034 16 6 0 0.694540 0.778068 1.435398 17 1 0 -0.215013 1.177932 1.895354 18 1 0 1.540792 1.169414 2.008711 19 8 0 -1.690941 -1.144959 -0.255927 20 8 0 -1.690747 1.144904 -0.257095 21 6 0 -2.296174 0.000307 0.306915 22 1 0 -2.176688 0.000869 1.403171 23 1 0 -3.364430 0.000260 0.057509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514669 0.000000 3 C 2.401146 2.591428 0.000000 4 C 1.339522 2.401146 1.514671 0.000000 5 H 1.086881 2.281569 3.437672 2.144551 0.000000 6 H 2.144552 3.437671 2.281570 1.086881 2.551499 7 C 2.454257 1.551149 2.536686 2.847077 3.299776 8 H 2.738241 2.175880 3.298336 3.267131 3.316679 9 C 2.847063 2.536686 1.551150 2.454245 3.854223 10 H 3.267063 3.298303 2.175864 2.738181 4.129120 11 H 3.342656 3.685149 1.094073 2.184570 4.300413 12 H 2.184570 1.094072 3.685149 3.342656 2.510185 13 C 2.872572 2.538460 1.554062 2.483792 3.875555 14 H 3.865375 3.289636 2.173087 3.433411 4.902356 15 H 3.280155 3.282544 2.172431 2.762102 4.135696 16 C 2.483794 1.554065 2.538458 2.872569 3.324656 17 H 3.433408 2.173084 3.289630 3.865369 4.245899 18 H 2.762103 2.172434 3.282540 3.280148 3.337910 19 O 4.145501 3.489162 2.498027 3.757368 5.183425 20 O 3.757359 2.498002 3.489116 4.145484 4.585334 21 C 4.468873 3.365446 3.365407 4.468859 5.449686 22 H 4.721203 3.540380 3.540306 4.721175 5.719793 23 H 5.467842 4.354459 4.354436 5.467835 6.414382 6 7 8 9 10 6 H 0.000000 7 C 3.854241 0.000000 8 H 4.129198 1.094370 0.000000 9 C 3.299760 1.554630 2.209931 0.000000 10 H 3.316611 2.209935 2.371084 1.094369 0.000000 11 H 2.510184 3.491279 4.180799 2.181768 2.479623 12 H 4.300413 2.181770 2.479630 3.491280 4.180768 13 C 3.324653 2.965637 3.973504 2.525516 3.478878 14 H 4.245901 3.356320 4.423585 2.757882 3.739985 15 H 3.337907 3.963505 4.913356 3.475140 4.312795 16 C 3.875552 2.525503 3.478878 2.965651 3.973496 17 H 4.902350 2.757852 3.739949 3.356333 4.423588 18 H 4.135687 3.475130 4.312805 3.963514 4.913335 19 O 4.585328 2.366292 3.096172 1.428097 2.038870 20 O 5.183415 1.428099 2.038882 2.366299 3.096235 21 C 5.449664 2.314044 3.095725 2.314036 3.095751 22 H 5.719749 2.933477 3.879824 2.933453 3.879821 23 H 6.414369 3.158285 3.708746 3.158288 3.708796 11 12 13 14 15 11 H 0.000000 12 H 4.778574 0.000000 13 C 2.194667 3.499340 0.000000 14 H 2.512898 4.190688 1.094870 0.000000 15 H 2.500097 4.173369 1.094524 1.759476 0.000000 16 C 3.499340 2.194667 1.554610 2.204040 2.197904 17 H 4.190685 2.512891 2.204038 2.353676 2.931862 18 H 4.173367 2.500098 2.197902 2.931860 2.336788 19 O 2.806514 4.338085 2.947749 2.610086 3.946896 20 O 4.338039 2.806507 3.499782 3.493060 4.574730 21 C 3.939680 3.939741 3.289770 2.870707 4.357175 22 H 4.095416 4.095531 2.974679 2.339965 3.943521 23 H 4.816291 4.816329 4.356451 3.831875 5.406950 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759481 0.000000 19 O 3.499876 3.493165 4.574824 0.000000 20 O 2.947660 2.609965 3.946812 2.289864 0.000000 21 C 3.289795 2.870744 4.357204 1.412349 1.412357 22 H 2.974732 2.340062 3.943582 2.074000 2.073991 23 H 4.356467 3.831894 5.406969 2.051910 2.051926 21 22 23 21 C 0.000000 22 H 1.102748 0.000000 23 H 1.096985 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018656 -0.669699 -0.669575 2 6 0 -0.797465 -1.295709 -0.028460 3 6 0 -0.797425 1.295719 -0.028304 4 6 0 -2.018638 0.669823 -0.669492 5 1 0 -2.823924 -1.275650 -1.076610 6 1 0 -2.823888 1.275848 -1.076452 7 6 0 0.428297 -0.777281 -0.825206 8 1 0 0.402381 -1.185461 -1.840274 9 6 0 0.428305 0.777349 -0.825138 10 1 0 0.402334 1.185623 -1.840166 11 1 0 -0.821559 2.389294 -0.050810 12 1 0 -0.821634 -2.389280 -0.051091 13 6 0 -0.701509 0.777223 1.433568 14 1 0 0.207596 1.176714 1.894735 15 1 0 -1.548323 1.168293 2.006240 16 6 0 -0.701535 -0.777387 1.433477 17 1 0 0.207560 -1.176962 1.894588 18 1 0 -1.548363 -1.168495 2.006101 19 8 0 1.685600 1.144931 -0.256321 20 8 0 1.685548 -1.144933 -0.256329 21 6 0 2.290312 -0.000013 0.307735 22 1 0 2.169678 -0.000027 1.403865 23 1 0 3.358830 -0.000026 0.059449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115130 1.1809881 1.0821733 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8653696215 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\exo\product_min_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000584 -0.000003 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879976 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069010 0.000045516 0.000038112 2 6 0.000070755 -0.000033315 -0.000026206 3 6 0.000071037 0.000032519 -0.000027304 4 6 -0.000069378 -0.000045845 0.000038531 5 1 -0.000000632 0.000009057 -0.000004490 6 1 -0.000000635 -0.000009031 -0.000004536 7 6 -0.000051418 0.000088238 -0.000018501 8 1 -0.000019379 -0.000013359 0.000028081 9 6 -0.000051367 -0.000087479 -0.000020134 10 1 -0.000019879 0.000014223 0.000027519 11 1 -0.000000128 0.000013477 0.000003800 12 1 -0.000000187 -0.000013398 0.000003580 13 6 0.000002639 0.000059495 0.000022802 14 1 0.000043571 -0.000008679 -0.000010212 15 1 -0.000010275 -0.000010585 0.000020210 16 6 0.000003281 -0.000059548 0.000021300 17 1 0.000043471 0.000008859 -0.000009540 18 1 -0.000010365 0.000010915 0.000020405 19 8 0.000071877 -0.000091127 -0.000083523 20 8 0.000069810 0.000087898 -0.000086217 21 6 -0.000227651 0.000002294 0.000208578 22 1 0.000059779 -0.000000696 -0.000116282 23 1 0.000094084 0.000000574 -0.000025972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227651 RMS 0.000057863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109906 RMS 0.000024800 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.81D-06 DEPred=-3.87D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2863D-02 Trust test= 9.85D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01255 0.01610 Eigenvalues --- 0.01828 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05828 0.06550 0.06911 Eigenvalues --- 0.07441 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08775 0.08873 0.09290 0.10261 0.10341 Eigenvalues --- 0.11814 0.11994 0.12223 0.14565 0.15988 Eigenvalues --- 0.16320 0.19028 0.20629 0.23369 0.24190 Eigenvalues --- 0.25473 0.25786 0.27738 0.27810 0.28790 Eigenvalues --- 0.29801 0.32401 0.32904 0.32937 0.32944 Eigenvalues --- 0.33155 0.33160 0.33286 0.33355 0.33850 Eigenvalues --- 0.34713 0.35325 0.36080 0.36217 0.36715 Eigenvalues --- 0.37074 0.39333 0.51078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.01290506D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01440 -0.01438 -0.00801 0.00798 Iteration 1 RMS(Cart)= 0.00021988 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R6 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R7 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R13 2.93782 0.00007 -0.00001 0.00035 0.00033 2.93816 R14 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R15 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R16 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R17 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R20 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R21 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R22 2.66895 0.00009 0.00013 0.00019 0.00032 2.66927 R23 2.66897 0.00009 0.00013 0.00018 0.00031 2.66928 R24 2.08389 -0.00011 -0.00006 -0.00027 -0.00032 2.08357 R25 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12403 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A3 2.16222 0.00000 0.00008 -0.00004 0.00005 2.16227 A4 1.85623 0.00000 0.00005 -0.00012 -0.00008 1.85615 A5 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.88610 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A7 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A8 1.89964 0.00004 -0.00001 0.00026 0.00025 1.89989 A9 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93275 A10 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A11 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A12 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A13 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A14 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89989 A15 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A16 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A17 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A18 2.12403 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A19 1.91034 0.00001 0.00002 0.00009 0.00011 1.91045 A20 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A21 1.98782 0.00001 0.00001 0.00012 0.00013 1.98795 A22 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A23 1.86953 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A24 1.83115 0.00002 0.00002 0.00003 0.00004 1.83119 A25 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A26 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A27 1.98785 0.00001 0.00001 0.00010 0.00011 1.98796 A28 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A29 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A30 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A31 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A32 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A33 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A34 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A35 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A36 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A37 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A38 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A39 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A40 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A41 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A42 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86653 A43 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A44 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A45 1.89054 0.00000 -0.00004 0.00003 -0.00001 1.89053 A46 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A47 1.90357 -0.00001 -0.00007 -0.00006 -0.00013 1.90344 A48 1.92850 -0.00002 -0.00004 -0.00018 -0.00022 1.92828 A49 1.90359 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A50 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 D1 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02922 D2 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D3 1.00823 0.00001 0.00002 0.00002 0.00004 1.00827 D4 2.12768 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D5 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D6 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D7 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D8 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D9 3.12611 0.00000 0.00005 0.00007 0.00012 3.12624 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17201 0.00001 -0.00009 0.00021 0.00012 -1.17189 D12 0.97517 0.00000 0.00000 0.00013 0.00013 0.97529 D13 3.01925 0.00002 0.00002 0.00017 0.00019 3.01943 D14 0.96320 0.00000 -0.00009 0.00014 0.00006 0.96325 D15 3.11038 0.00000 0.00000 0.00006 0.00006 3.11044 D16 -1.12873 0.00001 0.00002 0.00010 0.00012 -1.12861 D17 3.08299 0.00001 -0.00011 0.00018 0.00007 3.08306 D18 -1.05302 0.00001 -0.00002 0.00010 0.00008 -1.05294 D19 0.99106 0.00002 0.00000 0.00014 0.00013 0.99120 D20 -0.95633 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D21 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D22 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D23 1.05259 0.00001 0.00003 -0.00003 0.00000 1.05259 D24 -1.07837 -0.00001 -0.00003 -0.00008 -0.00011 -1.07847 D25 -3.11002 0.00001 0.00002 0.00013 0.00015 -3.10986 D26 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D27 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03269 D28 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D29 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D30 -2.12767 0.00002 0.00005 0.00027 0.00032 -2.12734 D31 3.13291 0.00000 0.00000 0.00011 0.00011 3.13302 D32 -0.02379 0.00000 0.00005 0.00018 0.00023 -0.02356 D33 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D34 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D35 -0.97522 0.00000 0.00000 -0.00010 -0.00010 -0.97532 D36 1.17195 -0.00001 0.00009 -0.00018 -0.00009 1.17186 D37 -3.01931 -0.00002 -0.00002 -0.00013 -0.00015 -3.01946 D38 -3.11041 0.00000 0.00000 -0.00004 -0.00004 -3.11045 D39 -0.96324 0.00000 0.00009 -0.00012 -0.00003 -0.96327 D40 1.12868 -0.00001 -0.00002 -0.00007 -0.00009 1.12859 D41 1.05297 -0.00001 0.00002 -0.00007 -0.00005 1.05292 D42 -3.08305 -0.00001 0.00011 -0.00015 -0.00004 -3.08309 D43 -0.99113 -0.00002 0.00000 -0.00010 -0.00010 -0.99123 D44 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D45 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D46 0.95633 0.00000 0.00002 0.00000 0.00002 0.95636 D47 1.07838 0.00001 0.00003 0.00007 0.00010 1.07848 D48 3.11002 -0.00001 -0.00002 -0.00013 -0.00015 3.10987 D49 -1.05258 -0.00001 -0.00003 0.00002 0.00000 -1.05258 D50 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03269 D51 0.99889 -0.00001 0.00001 -0.00021 -0.00020 0.99869 D52 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D53 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D54 -2.12160 0.00000 -0.00006 -0.00004 -0.00010 -2.12170 D55 2.14035 0.00001 0.00001 0.00007 0.00008 2.14044 D56 2.12170 0.00000 0.00006 -0.00001 0.00005 2.12174 D57 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D58 -2.02117 0.00001 0.00007 0.00007 0.00015 -2.02102 D59 -2.14025 -0.00001 -0.00001 -0.00012 -0.00014 -2.14038 D60 2.02130 -0.00001 -0.00007 -0.00014 -0.00021 2.02109 D61 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00004 D62 -1.89057 0.00001 -0.00003 0.00037 0.00034 -1.89023 D63 2.27781 0.00000 0.00001 0.00024 0.00024 2.27805 D64 0.19955 0.00000 -0.00003 0.00033 0.00030 0.19985 D65 1.89046 -0.00001 0.00003 -0.00032 -0.00029 1.89017 D66 -0.19967 0.00000 0.00003 -0.00027 -0.00024 -0.19991 D67 -2.27793 0.00000 -0.00001 -0.00017 -0.00018 -2.27811 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10574 0.00000 0.00006 -0.00007 0.00000 2.10574 D70 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10004 D71 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10575 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07740 D74 2.09987 0.00001 -0.00004 0.00021 0.00016 2.10004 D75 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33341 0.00000 -0.00006 0.00050 0.00044 0.33385 D78 -1.78134 0.00004 0.00004 0.00082 0.00087 -1.78047 D79 2.40319 -0.00002 -0.00021 0.00040 0.00019 2.40338 D80 -0.33336 0.00000 0.00006 -0.00053 -0.00047 -0.33383 D81 1.78140 -0.00004 -0.00004 -0.00086 -0.00090 1.78051 D82 -2.40313 0.00002 0.00021 -0.00043 -0.00022 -2.40335 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001373 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.366107D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5511 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5546 -DE/DX = 0.0001 ! ! R14 R(7,20) 1.4281 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4281 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4123 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6977 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8863 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.354 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7396 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0653 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9317 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8412 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7441 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3531 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7395 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0653 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9315 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8422 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.7444 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4098 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8864 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6977 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4543 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5241 -DE/DX = 0.0 ! ! A21 A(2,7,20) 113.8935 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9021 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.116 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.917 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5241 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4531 -DE/DX = 0.0 ! ! A27 A(3,9,19) 113.8955 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9025 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.9167 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.1153 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0099 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9788 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4864 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9574 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4023 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9354 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4863 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0094 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9788 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.4023 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9353 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.958 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.1089 -DE/DX = 0.0 ! ! A44 A(7,20,21) 109.1089 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3201 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4965 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0666 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4952 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0674 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3618 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -58.9589 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.5032 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7676 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.9068 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3625 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.3667 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1128 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.113 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1512 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.873 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 172.9901 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.1872 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2114 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.6715 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6424 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3334 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.7837 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.794 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8885 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7066 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3087 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7859 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1908 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7331 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1723 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.2326 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.9591 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.9062 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.5025 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3628 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.768 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3667 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8759 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.148 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -172.9938 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2135 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.1896 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.6686 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3305 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6457 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.7874 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.8888 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.7068 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7939 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.7867 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.1911 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.3083 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.172 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2324 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.733 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.002 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5589 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 122.6333 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5642 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0033 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -115.8045 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -122.6271 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 115.812 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0042 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -108.3215 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 130.5087 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.4335 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 108.3154 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.4405 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -130.5156 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.6502 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.3136 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.6506 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0005 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0356 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.3139 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.036 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0001 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 19.103 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -102.0632 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 137.6928 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -19.1 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 102.0669 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -137.6894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013859 0.669233 -0.666217 2 6 0 0.792035 1.295643 -0.026700 3 6 0 0.791834 -1.295785 -0.025231 4 6 0 2.013757 -0.670289 -0.665455 5 1 0 2.819590 1.274929 -1.072714 6 1 0 2.819396 -1.276569 -1.071264 7 6 0 -0.432924 0.776886 -0.824467 8 1 0 -0.405918 1.184551 -1.839714 9 6 0 -0.433028 -0.777743 -0.823612 10 1 0 -0.406018 -1.186533 -1.838405 11 1 0 0.815924 -2.389372 -0.047157 12 1 0 0.816295 2.389201 -0.049859 13 6 0 0.694418 -0.776542 1.436277 14 1 0 -0.215195 -1.175744 1.896693 15 1 0 1.540607 -1.167374 2.010034 16 6 0 0.694540 0.778068 1.435398 17 1 0 -0.215013 1.177932 1.895354 18 1 0 1.540792 1.169414 2.008711 19 8 0 -1.690941 -1.144959 -0.255927 20 8 0 -1.690747 1.144904 -0.257095 21 6 0 -2.296174 0.000307 0.306915 22 1 0 -2.176688 0.000869 1.403171 23 1 0 -3.364430 0.000260 0.057509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514669 0.000000 3 C 2.401146 2.591428 0.000000 4 C 1.339522 2.401146 1.514671 0.000000 5 H 1.086881 2.281569 3.437672 2.144551 0.000000 6 H 2.144552 3.437671 2.281570 1.086881 2.551499 7 C 2.454257 1.551149 2.536686 2.847077 3.299776 8 H 2.738241 2.175880 3.298336 3.267131 3.316679 9 C 2.847063 2.536686 1.551150 2.454245 3.854223 10 H 3.267063 3.298303 2.175864 2.738181 4.129120 11 H 3.342656 3.685149 1.094073 2.184570 4.300413 12 H 2.184570 1.094072 3.685149 3.342656 2.510185 13 C 2.872572 2.538460 1.554062 2.483792 3.875555 14 H 3.865375 3.289636 2.173087 3.433411 4.902356 15 H 3.280155 3.282544 2.172431 2.762102 4.135696 16 C 2.483794 1.554065 2.538458 2.872569 3.324656 17 H 3.433408 2.173084 3.289630 3.865369 4.245899 18 H 2.762103 2.172434 3.282540 3.280148 3.337910 19 O 4.145501 3.489162 2.498027 3.757368 5.183425 20 O 3.757359 2.498002 3.489116 4.145484 4.585334 21 C 4.468873 3.365446 3.365407 4.468859 5.449686 22 H 4.721203 3.540380 3.540306 4.721175 5.719793 23 H 5.467842 4.354459 4.354436 5.467835 6.414382 6 7 8 9 10 6 H 0.000000 7 C 3.854241 0.000000 8 H 4.129198 1.094370 0.000000 9 C 3.299760 1.554630 2.209931 0.000000 10 H 3.316611 2.209935 2.371084 1.094369 0.000000 11 H 2.510184 3.491279 4.180799 2.181768 2.479623 12 H 4.300413 2.181770 2.479630 3.491280 4.180768 13 C 3.324653 2.965637 3.973504 2.525516 3.478878 14 H 4.245901 3.356320 4.423585 2.757882 3.739985 15 H 3.337907 3.963505 4.913356 3.475140 4.312795 16 C 3.875552 2.525503 3.478878 2.965651 3.973496 17 H 4.902350 2.757852 3.739949 3.356333 4.423588 18 H 4.135687 3.475130 4.312805 3.963514 4.913335 19 O 4.585328 2.366292 3.096172 1.428097 2.038870 20 O 5.183415 1.428099 2.038882 2.366299 3.096235 21 C 5.449664 2.314044 3.095725 2.314036 3.095751 22 H 5.719749 2.933477 3.879824 2.933453 3.879821 23 H 6.414369 3.158285 3.708746 3.158288 3.708796 11 12 13 14 15 11 H 0.000000 12 H 4.778574 0.000000 13 C 2.194667 3.499340 0.000000 14 H 2.512898 4.190688 1.094870 0.000000 15 H 2.500097 4.173369 1.094524 1.759476 0.000000 16 C 3.499340 2.194667 1.554610 2.204040 2.197904 17 H 4.190685 2.512891 2.204038 2.353676 2.931862 18 H 4.173367 2.500098 2.197902 2.931860 2.336788 19 O 2.806514 4.338085 2.947749 2.610086 3.946896 20 O 4.338039 2.806507 3.499782 3.493060 4.574730 21 C 3.939680 3.939741 3.289770 2.870707 4.357175 22 H 4.095416 4.095531 2.974679 2.339965 3.943521 23 H 4.816291 4.816329 4.356451 3.831875 5.406950 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759481 0.000000 19 O 3.499876 3.493165 4.574824 0.000000 20 O 2.947660 2.609965 3.946812 2.289864 0.000000 21 C 3.289795 2.870744 4.357204 1.412349 1.412357 22 H 2.974732 2.340062 3.943582 2.074000 2.073991 23 H 4.356467 3.831894 5.406969 2.051910 2.051926 21 22 23 21 C 0.000000 22 H 1.102748 0.000000 23 H 1.096985 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018656 -0.669699 -0.669575 2 6 0 -0.797465 -1.295709 -0.028460 3 6 0 -0.797425 1.295719 -0.028304 4 6 0 -2.018638 0.669823 -0.669492 5 1 0 -2.823924 -1.275650 -1.076610 6 1 0 -2.823888 1.275848 -1.076452 7 6 0 0.428297 -0.777281 -0.825206 8 1 0 0.402381 -1.185461 -1.840274 9 6 0 0.428305 0.777349 -0.825138 10 1 0 0.402334 1.185623 -1.840166 11 1 0 -0.821559 2.389294 -0.050810 12 1 0 -0.821634 -2.389280 -0.051091 13 6 0 -0.701509 0.777223 1.433568 14 1 0 0.207596 1.176714 1.894735 15 1 0 -1.548323 1.168293 2.006240 16 6 0 -0.701535 -0.777387 1.433477 17 1 0 0.207560 -1.176962 1.894588 18 1 0 -1.548363 -1.168495 2.006101 19 8 0 1.685600 1.144931 -0.256321 20 8 0 1.685548 -1.144933 -0.256329 21 6 0 2.290312 -0.000013 0.307735 22 1 0 2.169678 -0.000027 1.403865 23 1 0 3.358830 -0.000026 0.059449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115130 1.1809881 1.0821733 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48524 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41234 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82175 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01867 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978390 0.345820 -0.051474 0.654522 0.366283 -0.047069 2 C 0.345820 5.070543 0.009582 -0.051475 -0.041981 0.005506 3 C -0.051474 0.009582 5.070551 0.345814 0.005506 -0.041981 4 C 0.654522 -0.051475 0.345814 4.978401 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592960 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592960 7 C -0.033693 0.347117 -0.048201 -0.017402 0.002220 0.000008 8 H 0.002431 -0.063393 0.003266 0.001584 0.000333 0.000010 9 C -0.017402 -0.048200 0.347117 -0.033693 0.000008 0.002220 10 H 0.001584 0.003265 -0.063395 0.002431 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039856 0.345633 -0.025714 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033509 0.005132 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 16 C -0.025714 0.345633 -0.039856 -0.033367 0.003483 -0.000176 17 H 0.005132 -0.033509 0.001503 0.000880 -0.000181 0.000019 18 H -0.004798 -0.030501 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001098 -0.045175 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045179 -0.001099 0.000846 -0.000051 0.000003 21 C -0.000127 0.001077 0.001076 -0.000127 0.000001 0.000001 22 H -0.000110 0.002674 0.002675 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033693 0.002431 -0.017402 0.001584 0.006776 -0.035311 2 C 0.347117 -0.063393 -0.048200 0.003265 -0.000011 0.370090 3 C -0.048201 0.003266 0.347117 -0.063395 0.370090 -0.000011 4 C -0.017402 0.001584 -0.033693 0.002431 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895965 0.375348 0.330848 -0.036497 0.005517 -0.036973 8 H 0.375348 0.615012 -0.036499 -0.006016 -0.000168 -0.004994 9 C 0.330848 -0.036499 4.895959 0.375349 -0.036974 0.005516 10 H -0.036497 -0.006016 0.375349 0.615010 -0.004994 -0.000168 11 H 0.005517 -0.000168 -0.036974 -0.004994 0.610101 0.000000 12 H -0.036973 -0.004994 0.005516 -0.000168 0.000000 0.610101 13 C -0.024581 0.000110 -0.025786 0.006121 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009894 0.000255 -0.001200 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025786 0.006121 -0.024581 0.000110 0.005162 -0.040577 17 H -0.009895 0.000255 0.002526 -0.000040 -0.000134 -0.001200 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032038 0.002697 0.227049 -0.042461 0.000839 -0.000074 20 O 0.227047 -0.042461 -0.032036 0.002697 -0.000074 0.000839 21 C -0.057771 0.005694 -0.057771 0.005694 -0.000360 -0.000360 22 H 0.002014 -0.000608 0.002012 -0.000608 0.000073 0.000073 23 H 0.002829 0.000248 0.002830 0.000248 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025714 0.005132 -0.004798 2 C -0.039856 0.001503 0.001613 0.345633 -0.033509 -0.030501 3 C 0.345633 -0.033509 -0.030500 -0.039856 0.001503 0.001613 4 C -0.025714 0.005132 -0.004798 -0.033367 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024581 0.002526 0.000201 -0.025786 -0.009895 0.004510 8 H 0.000110 -0.000040 0.000008 0.006121 0.000255 -0.000159 9 C -0.025786 -0.009894 0.004510 -0.024581 0.002526 0.000201 10 H 0.006121 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001200 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001200 -0.002393 13 C 5.086298 0.362107 0.368588 0.357692 -0.032808 -0.030335 14 H 0.362107 0.587265 -0.035696 -0.032809 -0.009996 0.004162 15 H 0.368588 -0.035696 0.591211 -0.030335 0.004162 -0.010652 16 C 0.357692 -0.032809 -0.030335 5.086299 0.362107 0.368588 17 H -0.032808 -0.009996 0.004162 0.362107 0.587258 -0.035695 18 H -0.030335 0.004162 -0.010652 0.368588 -0.035695 0.591211 19 O -0.001633 0.009462 0.000158 0.000883 -0.000389 -0.000019 20 O 0.000883 -0.000390 -0.000019 -0.001635 0.009465 0.000158 21 C 0.000602 -0.000480 0.000015 0.000601 -0.000480 0.000015 22 H -0.001133 0.000190 0.000022 -0.001133 0.000190 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 2 C -0.001098 -0.045179 0.001077 0.002674 -0.000426 3 C -0.045175 -0.001099 0.001076 0.002675 -0.000426 4 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032038 0.227047 -0.057771 0.002014 0.002829 8 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 9 C 0.227049 -0.032036 -0.057771 0.002012 0.002830 10 H -0.042461 0.002697 0.005694 -0.000608 0.000248 11 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 12 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 13 C -0.001633 0.000883 0.000602 -0.001133 0.000148 14 H 0.009462 -0.000390 -0.000480 0.000190 0.000119 15 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 16 C 0.000883 -0.001635 0.000601 -0.001133 0.000148 17 H -0.000389 0.009465 -0.000480 0.000190 0.000119 18 H -0.000019 0.000158 0.000015 0.000022 -0.000002 19 O 8.257468 -0.048507 0.264210 -0.053403 -0.033602 20 O -0.048507 8.257482 0.264205 -0.053406 -0.033600 21 C 0.264210 0.264205 4.641957 0.352790 0.373222 22 H -0.053403 -0.053406 0.352790 0.701777 -0.073483 23 H -0.033602 -0.033600 0.373222 -0.073483 0.617894 Mulliken charges: 1 1 C -0.118213 2 C -0.148796 3 C -0.148797 4 C -0.118216 5 H 0.130734 6 H 0.130734 7 C 0.126688 8 H 0.141224 9 C 0.126690 10 H 0.141225 11 H 0.129801 12 H 0.129801 13 C -0.280860 14 H 0.150710 15 H 0.141596 16 C -0.280858 17 H 0.150714 18 H 0.141595 19 O -0.507637 20 O -0.507642 21 C 0.206316 22 H 0.119482 23 H 0.143709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012522 2 C -0.018996 3 C -0.018996 4 C 0.012519 7 C 0.267912 9 C 0.267915 13 C 0.011445 16 C 0.011450 19 O -0.507637 20 O -0.507642 21 C 0.469508 Electronic spatial extent (au): = 1323.8353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3956 Y= 0.0000 Z= 0.1069 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4597 YY= -66.6804 ZZ= -63.5026 XY= -0.0001 XZ= 2.2497 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4212 YY= -1.7995 ZZ= 1.3783 XY= -0.0001 XZ= 2.2497 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0230 YYY= 0.0006 ZZZ= -2.8511 XYY= -8.7965 XXY= -0.0005 XXZ= 1.5946 XZZ= 5.9707 YZZ= -0.0002 YYZ= -2.2179 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6982 YYYY= -446.1384 ZZZZ= -383.2112 XXXY= -0.0017 XXXZ= 18.3458 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= -7.7473 ZZZY= 0.0007 XXYY= -234.1629 XXZZ= -209.6008 YYZZ= -135.8000 XXYZ= 0.0002 YYXZ= 4.0965 ZZXY= 0.0005 N-N= 6.768653696215D+02 E-N=-2.518922959921D+03 KE= 4.960157438744D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G(d)|C9H12O2|YZ20215|22 -Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,2.0138586355,0.6692333286,-0.66 62169886|C,0.7920349871,1.2956426366,-0.0266999586|C,0.7918337358,-1.2 957848759,-0.0252311184|C,2.0137572517,-0.6702888356,-0.6654549476|H,2 .8195904844,1.2749286992,-1.0727140039|H,2.8193958713,-1.2765694928,-1 .0712635426|C,-0.432923618,0.7768864262,-0.8244672431|H,-0.4059178968, 1.1845505479,-1.8397142061|C,-0.4330277355,-0.7777431006,-0.8236120363 |H,-0.4060182786,-1.1865334999,-1.8384049671|H,0.8159237069,-2.3893724 561,-0.0471573389|H,0.8162947928,2.3892007756,-0.0498591811|C,0.694417 6731,-0.7765417621,1.4362766427|H,-0.2151949077,-1.1757438123,1.896692 9559|H,1.540606727,-1.1673737059,2.010034357|C,0.6945398103,0.77806807 45,1.4353979189|H,-0.2150132716,1.1779322436,1.8953536987|H,1.54079176 97,1.1694140136,2.0087114027|O,-1.6909413149,-1.1449593498,-0.25592715 34|O,-1.6907472438,1.144904201,-0.2570954287|C,-2.2961735026,0.0003065 504,0.3069147677|H,-2.1766882927,0.0008685839,1.4031706008|H,-3.364430 3834,0.0002598099,0.0575087701||Version=EM64W-G09RevD.01|State=1-A|HF= -500.58488|RMSD=8.148e-009|RMSF=5.786e-005|Dipole=0.5490268,-0.0000304 ,0.0426455|Quadrupole=0.3166778,-1.3378785,1.0212007,-0.0010436,-1.673 3429,0.0012468|PG=C01 [X(C9H12O2)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 8 minutes 22.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 19:18:43 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\exo\product_min_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0138586355,0.6692333286,-0.6662169886 C,0,0.7920349871,1.2956426366,-0.0266999586 C,0,0.7918337358,-1.2957848759,-0.0252311184 C,0,2.0137572517,-0.6702888356,-0.6654549476 H,0,2.8195904844,1.2749286992,-1.0727140039 H,0,2.8193958713,-1.2765694928,-1.0712635426 C,0,-0.432923618,0.7768864262,-0.8244672431 H,0,-0.4059178968,1.1845505479,-1.8397142061 C,0,-0.4330277355,-0.7777431006,-0.8236120363 H,0,-0.4060182786,-1.1865334999,-1.8384049671 H,0,0.8159237069,-2.3893724561,-0.0471573389 H,0,0.8162947928,2.3892007756,-0.0498591811 C,0,0.6944176731,-0.7765417621,1.4362766427 H,0,-0.2151949077,-1.1757438123,1.8966929559 H,0,1.540606727,-1.1673737059,2.010034357 C,0,0.6945398103,0.7780680745,1.4353979189 H,0,-0.2150132716,1.1779322436,1.8953536987 H,0,1.5407917697,1.1694140136,2.0087114027 O,0,-1.6909413149,-1.1449593498,-0.2559271534 O,0,-1.6907472438,1.144904201,-0.2570954287 C,0,-2.2961735026,0.0003065504,0.3069147677 H,0,-2.1766882927,0.0008685839,1.4031706008 H,0,-3.3644303834,0.0002598099,0.0575087701 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4123 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6977 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8863 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.354 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.7396 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.0653 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.9317 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.8412 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.7441 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.3531 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.7395 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0653 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.9315 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.8422 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.7444 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4098 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8864 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6977 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4543 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5241 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 113.8935 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9021 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 107.116 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 104.917 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5241 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4531 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 113.8955 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9025 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 104.9167 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 107.1153 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.0099 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9788 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4864 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9574 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4023 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9354 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4863 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.0094 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.9788 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.4023 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9353 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.958 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 109.1089 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 109.1089 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3201 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4965 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0666 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4952 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0674 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3618 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.9589 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.5032 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7676 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.9068 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3625 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.3667 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1128 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.113 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.1512 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.873 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 172.9901 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 55.1872 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2114 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.6715 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 176.6424 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.3334 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 56.7837 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.794 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.8885 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.7066 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 60.3087 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.7859 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.1908 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7331 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.1723 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.2326 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.9591 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.9062 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.5025 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3628 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.768 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.3667 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.8759 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 67.148 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -172.9938 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2135 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -55.1896 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.6686 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.3305 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -176.6457 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -56.7874 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.8888 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.7068 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7939 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.7867 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.1911 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.3083 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.172 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.2324 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.733 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.002 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.5589 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 122.6333 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5642 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0033 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -115.8045 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -122.6271 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 115.812 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0042 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -108.3215 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 130.5087 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 11.4335 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 108.3154 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -11.4405 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -130.5156 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0001 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.6502 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.3136 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.6506 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0005 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.0356 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.3139 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.036 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0001 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 19.103 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -102.0632 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 137.6928 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -19.1 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 102.0669 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -137.6894 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013859 0.669233 -0.666217 2 6 0 0.792035 1.295643 -0.026700 3 6 0 0.791834 -1.295785 -0.025231 4 6 0 2.013757 -0.670289 -0.665455 5 1 0 2.819590 1.274929 -1.072714 6 1 0 2.819396 -1.276569 -1.071264 7 6 0 -0.432924 0.776886 -0.824467 8 1 0 -0.405918 1.184551 -1.839714 9 6 0 -0.433028 -0.777743 -0.823612 10 1 0 -0.406018 -1.186533 -1.838405 11 1 0 0.815924 -2.389372 -0.047157 12 1 0 0.816295 2.389201 -0.049859 13 6 0 0.694418 -0.776542 1.436277 14 1 0 -0.215195 -1.175744 1.896693 15 1 0 1.540607 -1.167374 2.010034 16 6 0 0.694540 0.778068 1.435398 17 1 0 -0.215013 1.177932 1.895354 18 1 0 1.540792 1.169414 2.008711 19 8 0 -1.690941 -1.144959 -0.255927 20 8 0 -1.690747 1.144904 -0.257095 21 6 0 -2.296174 0.000307 0.306915 22 1 0 -2.176688 0.000869 1.403171 23 1 0 -3.364430 0.000260 0.057509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514669 0.000000 3 C 2.401146 2.591428 0.000000 4 C 1.339522 2.401146 1.514671 0.000000 5 H 1.086881 2.281569 3.437672 2.144551 0.000000 6 H 2.144552 3.437671 2.281570 1.086881 2.551499 7 C 2.454257 1.551149 2.536686 2.847077 3.299776 8 H 2.738241 2.175880 3.298336 3.267131 3.316679 9 C 2.847063 2.536686 1.551150 2.454245 3.854223 10 H 3.267063 3.298303 2.175864 2.738181 4.129120 11 H 3.342656 3.685149 1.094073 2.184570 4.300413 12 H 2.184570 1.094072 3.685149 3.342656 2.510185 13 C 2.872572 2.538460 1.554062 2.483792 3.875555 14 H 3.865375 3.289636 2.173087 3.433411 4.902356 15 H 3.280155 3.282544 2.172431 2.762102 4.135696 16 C 2.483794 1.554065 2.538458 2.872569 3.324656 17 H 3.433408 2.173084 3.289630 3.865369 4.245899 18 H 2.762103 2.172434 3.282540 3.280148 3.337910 19 O 4.145501 3.489162 2.498027 3.757368 5.183425 20 O 3.757359 2.498002 3.489116 4.145484 4.585334 21 C 4.468873 3.365446 3.365407 4.468859 5.449686 22 H 4.721203 3.540380 3.540306 4.721175 5.719793 23 H 5.467842 4.354459 4.354436 5.467835 6.414382 6 7 8 9 10 6 H 0.000000 7 C 3.854241 0.000000 8 H 4.129198 1.094370 0.000000 9 C 3.299760 1.554630 2.209931 0.000000 10 H 3.316611 2.209935 2.371084 1.094369 0.000000 11 H 2.510184 3.491279 4.180799 2.181768 2.479623 12 H 4.300413 2.181770 2.479630 3.491280 4.180768 13 C 3.324653 2.965637 3.973504 2.525516 3.478878 14 H 4.245901 3.356320 4.423585 2.757882 3.739985 15 H 3.337907 3.963505 4.913356 3.475140 4.312795 16 C 3.875552 2.525503 3.478878 2.965651 3.973496 17 H 4.902350 2.757852 3.739949 3.356333 4.423588 18 H 4.135687 3.475130 4.312805 3.963514 4.913335 19 O 4.585328 2.366292 3.096172 1.428097 2.038870 20 O 5.183415 1.428099 2.038882 2.366299 3.096235 21 C 5.449664 2.314044 3.095725 2.314036 3.095751 22 H 5.719749 2.933477 3.879824 2.933453 3.879821 23 H 6.414369 3.158285 3.708746 3.158288 3.708796 11 12 13 14 15 11 H 0.000000 12 H 4.778574 0.000000 13 C 2.194667 3.499340 0.000000 14 H 2.512898 4.190688 1.094870 0.000000 15 H 2.500097 4.173369 1.094524 1.759476 0.000000 16 C 3.499340 2.194667 1.554610 2.204040 2.197904 17 H 4.190685 2.512891 2.204038 2.353676 2.931862 18 H 4.173367 2.500098 2.197902 2.931860 2.336788 19 O 2.806514 4.338085 2.947749 2.610086 3.946896 20 O 4.338039 2.806507 3.499782 3.493060 4.574730 21 C 3.939680 3.939741 3.289770 2.870707 4.357175 22 H 4.095416 4.095531 2.974679 2.339965 3.943521 23 H 4.816291 4.816329 4.356451 3.831875 5.406950 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759481 0.000000 19 O 3.499876 3.493165 4.574824 0.000000 20 O 2.947660 2.609965 3.946812 2.289864 0.000000 21 C 3.289795 2.870744 4.357204 1.412349 1.412357 22 H 2.974732 2.340062 3.943582 2.074000 2.073991 23 H 4.356467 3.831894 5.406969 2.051910 2.051926 21 22 23 21 C 0.000000 22 H 1.102748 0.000000 23 H 1.096985 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018656 -0.669699 -0.669575 2 6 0 -0.797465 -1.295709 -0.028460 3 6 0 -0.797425 1.295719 -0.028304 4 6 0 -2.018638 0.669823 -0.669492 5 1 0 -2.823924 -1.275650 -1.076610 6 1 0 -2.823888 1.275848 -1.076452 7 6 0 0.428297 -0.777281 -0.825206 8 1 0 0.402381 -1.185461 -1.840274 9 6 0 0.428305 0.777349 -0.825138 10 1 0 0.402334 1.185623 -1.840166 11 1 0 -0.821559 2.389294 -0.050810 12 1 0 -0.821634 -2.389280 -0.051091 13 6 0 -0.701509 0.777223 1.433568 14 1 0 0.207596 1.176714 1.894735 15 1 0 -1.548323 1.168293 2.006240 16 6 0 -0.701535 -0.777387 1.433477 17 1 0 0.207560 -1.176962 1.894588 18 1 0 -1.548363 -1.168495 2.006101 19 8 0 1.685600 1.144931 -0.256321 20 8 0 1.685548 -1.144933 -0.256329 21 6 0 2.290312 -0.000013 0.307735 22 1 0 2.169678 -0.000027 1.403865 23 1 0 3.358830 -0.000026 0.059449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115130 1.1809881 1.0821733 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8653696215 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\exo\product_min_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879976 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-13 6.04D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48524 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41234 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82175 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01867 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978390 0.345820 -0.051474 0.654522 0.366283 -0.047069 2 C 0.345820 5.070543 0.009582 -0.051475 -0.041981 0.005506 3 C -0.051474 0.009582 5.070551 0.345814 0.005506 -0.041981 4 C 0.654522 -0.051475 0.345814 4.978400 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592960 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592960 7 C -0.033693 0.347117 -0.048201 -0.017402 0.002220 0.000008 8 H 0.002431 -0.063393 0.003266 0.001584 0.000333 0.000010 9 C -0.017402 -0.048200 0.347117 -0.033693 0.000008 0.002220 10 H 0.001584 0.003265 -0.063395 0.002431 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039856 0.345633 -0.025714 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033509 0.005132 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 16 C -0.025714 0.345633 -0.039856 -0.033367 0.003483 -0.000176 17 H 0.005132 -0.033509 0.001503 0.000880 -0.000181 0.000019 18 H -0.004798 -0.030501 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001098 -0.045175 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045179 -0.001099 0.000846 -0.000051 0.000003 21 C -0.000127 0.001077 0.001076 -0.000127 0.000001 0.000001 22 H -0.000110 0.002674 0.002675 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033693 0.002431 -0.017402 0.001584 0.006776 -0.035311 2 C 0.347117 -0.063393 -0.048200 0.003265 -0.000011 0.370090 3 C -0.048201 0.003266 0.347117 -0.063395 0.370090 -0.000011 4 C -0.017402 0.001584 -0.033693 0.002431 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895965 0.375348 0.330848 -0.036497 0.005517 -0.036973 8 H 0.375348 0.615012 -0.036499 -0.006016 -0.000168 -0.004994 9 C 0.330848 -0.036499 4.895959 0.375349 -0.036974 0.005516 10 H -0.036497 -0.006016 0.375349 0.615010 -0.004994 -0.000168 11 H 0.005517 -0.000168 -0.036974 -0.004994 0.610101 0.000000 12 H -0.036973 -0.004994 0.005516 -0.000168 0.000000 0.610101 13 C -0.024581 0.000110 -0.025786 0.006121 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009894 0.000255 -0.001200 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025786 0.006121 -0.024581 0.000110 0.005162 -0.040577 17 H -0.009895 0.000255 0.002526 -0.000040 -0.000134 -0.001200 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032038 0.002697 0.227049 -0.042461 0.000839 -0.000074 20 O 0.227047 -0.042461 -0.032036 0.002697 -0.000074 0.000839 21 C -0.057771 0.005694 -0.057771 0.005694 -0.000360 -0.000360 22 H 0.002014 -0.000608 0.002012 -0.000608 0.000073 0.000073 23 H 0.002829 0.000248 0.002830 0.000248 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025714 0.005132 -0.004798 2 C -0.039856 0.001503 0.001613 0.345633 -0.033509 -0.030501 3 C 0.345633 -0.033509 -0.030500 -0.039856 0.001503 0.001613 4 C -0.025714 0.005132 -0.004798 -0.033367 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024581 0.002526 0.000201 -0.025786 -0.009895 0.004510 8 H 0.000110 -0.000040 0.000008 0.006121 0.000255 -0.000159 9 C -0.025786 -0.009894 0.004510 -0.024581 0.002526 0.000201 10 H 0.006121 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001200 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001200 -0.002393 13 C 5.086298 0.362107 0.368588 0.357692 -0.032808 -0.030335 14 H 0.362107 0.587265 -0.035696 -0.032809 -0.009996 0.004162 15 H 0.368588 -0.035696 0.591211 -0.030335 0.004162 -0.010652 16 C 0.357692 -0.032809 -0.030335 5.086300 0.362107 0.368588 17 H -0.032808 -0.009996 0.004162 0.362107 0.587258 -0.035695 18 H -0.030335 0.004162 -0.010652 0.368588 -0.035695 0.591211 19 O -0.001633 0.009462 0.000158 0.000883 -0.000389 -0.000019 20 O 0.000883 -0.000390 -0.000019 -0.001635 0.009465 0.000158 21 C 0.000602 -0.000480 0.000015 0.000601 -0.000480 0.000015 22 H -0.001133 0.000190 0.000022 -0.001133 0.000190 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 2 C -0.001098 -0.045179 0.001077 0.002674 -0.000426 3 C -0.045175 -0.001099 0.001076 0.002675 -0.000426 4 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032038 0.227047 -0.057771 0.002014 0.002829 8 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 9 C 0.227049 -0.032036 -0.057771 0.002012 0.002830 10 H -0.042461 0.002697 0.005694 -0.000608 0.000248 11 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 12 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 13 C -0.001633 0.000883 0.000602 -0.001133 0.000148 14 H 0.009462 -0.000390 -0.000480 0.000190 0.000119 15 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 16 C 0.000883 -0.001635 0.000601 -0.001133 0.000148 17 H -0.000389 0.009465 -0.000480 0.000190 0.000119 18 H -0.000019 0.000158 0.000015 0.000022 -0.000002 19 O 8.257468 -0.048507 0.264210 -0.053403 -0.033602 20 O -0.048507 8.257482 0.264205 -0.053406 -0.033600 21 C 0.264210 0.264205 4.641957 0.352790 0.373222 22 H -0.053403 -0.053406 0.352790 0.701777 -0.073483 23 H -0.033602 -0.033600 0.373222 -0.073483 0.617894 Mulliken charges: 1 1 C -0.118212 2 C -0.148797 3 C -0.148797 4 C -0.118216 5 H 0.130734 6 H 0.130734 7 C 0.126688 8 H 0.141224 9 C 0.126690 10 H 0.141225 11 H 0.129801 12 H 0.129801 13 C -0.280860 14 H 0.150710 15 H 0.141596 16 C -0.280858 17 H 0.150714 18 H 0.141595 19 O -0.507637 20 O -0.507642 21 C 0.206317 22 H 0.119482 23 H 0.143709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012522 2 C -0.018996 3 C -0.018996 4 C 0.012519 7 C 0.267912 9 C 0.267915 13 C 0.011445 16 C 0.011450 19 O -0.507637 20 O -0.507642 21 C 0.469508 APT charges: 1 1 C -0.029105 2 C 0.045600 3 C 0.045595 4 C -0.029108 5 H 0.006839 6 H 0.006839 7 C 0.439903 8 H -0.066555 9 C 0.439912 10 H -0.066549 11 H -0.046242 12 H -0.046242 13 C 0.072402 14 H -0.023018 15 H -0.039032 16 C 0.072400 17 H -0.023012 18 H -0.039032 19 O -0.690651 20 O -0.690648 21 C 0.841414 22 H -0.105721 23 H -0.075989 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022266 2 C -0.000642 3 C -0.000647 4 C -0.022269 7 C 0.373348 9 C 0.373363 13 C 0.010352 16 C 0.010357 19 O -0.690651 20 O -0.690648 21 C 0.659704 Electronic spatial extent (au): = 1323.8353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3956 Y= 0.0000 Z= 0.1069 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4597 YY= -66.6804 ZZ= -63.5026 XY= -0.0001 XZ= 2.2497 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4212 YY= -1.7995 ZZ= 1.3783 XY= -0.0001 XZ= 2.2497 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0230 YYY= 0.0006 ZZZ= -2.8511 XYY= -8.7965 XXY= -0.0005 XXZ= 1.5946 XZZ= 5.9707 YZZ= -0.0002 YYZ= -2.2179 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6983 YYYY= -446.1384 ZZZZ= -383.2111 XXXY= -0.0017 XXXZ= 18.3458 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= -7.7473 ZZZY= 0.0007 XXYY= -234.1629 XXZZ= -209.6008 YYZZ= -135.7999 XXYZ= 0.0002 YYXZ= 4.0965 ZZXY= 0.0005 N-N= 6.768653696215D+02 E-N=-2.518922959785D+03 KE= 4.960157435150D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.746 0.001 114.202 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 --- -9.0968 -1.7430 -0.0012 -0.0010 -0.0008 6.7360 Low frequencies --- 109.2923 159.5598 236.6413 Diagonal vibrational polarizability: 12.0976454 3.4684750 9.7971137 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.2905 159.5578 236.6406 Red. masses -- 5.2672 2.3093 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8249 4.4603 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 2 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 5 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 6 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 7 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 8 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 9 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 10 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 11 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 12 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 13 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 14 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 15 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 16 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 17 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 18 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 19 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 20 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 21 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 22 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 23 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 4 5 6 A A A Frequencies -- 250.4018 349.9549 366.8593 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3646 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 2 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 3 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 4 6 -0.01 -0.03 0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 5 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 6 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 7 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 8 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 9 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 10 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 11 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 12 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 13 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 14 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 15 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 16 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 17 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 18 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 19 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 20 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 21 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 -0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 23 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2788 489.1141 584.4443 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9168 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.21 0.20 0.00 0.08 0.09 0.13 0.18 2 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 0.19 0.09 0.02 3 6 0.10 -0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 -0.02 4 6 0.14 -0.02 -0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 5 1 -0.26 0.01 0.41 0.13 0.04 0.16 0.13 -0.04 0.35 6 1 0.26 0.01 -0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 7 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 0.09 0.03 0.00 8 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 0.10 0.04 0.00 9 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 10 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 11 1 0.02 -0.04 0.05 0.22 0.03 0.00 -0.09 0.10 0.12 12 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 13 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 14 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 15 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 16 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 17 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 18 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 19 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 20 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 21 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 22 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 23 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.1116 638.8542 717.0257 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3722 4.0468 37.2624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.06 0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 2 6 -0.02 -0.03 -0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 3 6 0.02 -0.03 0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 4 6 0.16 -0.06 -0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 5 1 -0.31 0.02 0.33 0.03 -0.19 -0.13 0.30 0.02 -0.60 6 1 0.31 0.02 -0.33 0.03 0.19 -0.13 0.30 -0.02 -0.60 7 6 0.05 -0.05 -0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 8 1 0.20 0.07 -0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 9 6 -0.05 -0.05 0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 10 1 -0.20 0.07 0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 11 1 0.02 -0.03 -0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 12 1 -0.02 -0.03 0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 13 6 0.01 0.11 0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 14 1 0.07 0.04 0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 15 1 0.07 0.09 0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 16 6 -0.01 0.11 -0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 17 1 -0.07 0.04 -0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 18 1 -0.07 0.09 -0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 19 8 -0.04 -0.02 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 20 8 0.04 -0.02 0.02 -0.02 0.00 0.03 0.01 0.01 0.01 21 6 0.00 0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 22 1 0.00 0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 23 1 0.00 0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 13 14 15 A A A Frequencies -- 744.0013 793.4606 797.3703 Red. masses -- 9.8959 5.1448 3.9113 Frc consts -- 3.2274 1.9084 1.4652 IR Inten -- 0.2185 5.1108 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 2 6 -0.04 -0.04 0.01 -0.08 0.11 0.01 0.08 0.20 0.02 3 6 -0.04 0.04 0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 4 6 -0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 5 1 -0.02 0.01 -0.04 -0.15 -0.03 -0.06 0.16 -0.15 -0.10 6 1 -0.02 -0.01 -0.04 0.15 -0.03 0.06 0.16 0.15 -0.10 7 6 0.12 -0.17 0.00 0.02 0.20 0.15 -0.03 0.11 0.18 8 1 0.03 -0.05 -0.05 -0.01 0.16 0.18 -0.17 0.25 0.13 9 6 0.12 0.17 0.00 -0.02 0.20 -0.14 -0.03 -0.11 0.18 10 1 0.03 0.05 -0.05 0.00 0.16 -0.18 -0.17 -0.25 0.13 11 1 -0.16 0.04 0.07 -0.22 0.11 0.06 0.20 -0.20 0.04 12 1 -0.16 -0.04 0.07 0.22 0.11 -0.06 0.20 0.20 0.04 13 6 0.00 0.01 0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 14 1 0.01 0.02 0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.06 15 1 0.02 0.00 0.06 -0.09 -0.05 -0.19 -0.08 -0.13 -0.28 16 6 0.00 -0.01 0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 17 1 0.01 -0.02 0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 18 1 0.02 0.00 0.06 0.09 -0.05 0.19 -0.08 0.13 -0.28 19 8 0.05 0.48 0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 20 8 0.05 -0.48 0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 21 6 -0.18 0.00 -0.16 0.00 -0.04 0.00 -0.05 0.00 -0.04 22 1 -0.44 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 23 1 -0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7680 835.2476 870.3130 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4250 4.5305 7.1574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 2 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.02 -0.10 3 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.02 -0.10 4 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 5 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 6 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 7 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 8 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 9 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 10 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 11 1 0.00 0.05 -0.07 0.03 0.11 -0.13 0.19 0.02 -0.38 12 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 13 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 14 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.05 15 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 16 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 17 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 18 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 19 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 20 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 23 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4225 962.5353 964.1256 Red. masses -- 2.2591 2.4479 1.3996 Frc consts -- 1.2074 1.3362 0.7665 IR Inten -- 14.9560 0.2371 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.08 0.14 0.04 0.07 0.09 0.00 -0.07 2 6 0.08 -0.04 -0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 3 6 -0.08 -0.04 0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 4 6 0.07 0.02 0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 5 1 -0.35 0.22 0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 6 1 0.35 0.22 -0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 7 6 0.01 0.00 0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 8 1 0.07 -0.18 0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 9 6 -0.01 0.00 -0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 10 1 -0.07 -0.18 -0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 11 1 -0.25 -0.05 0.02 -0.41 -0.12 -0.24 0.10 0.00 0.05 12 1 0.25 -0.05 -0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.05 13 6 -0.05 0.01 0.02 0.01 0.08 0.01 0.04 0.01 -0.02 14 1 0.03 0.06 -0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 15 1 0.04 0.00 0.17 -0.09 -0.07 -0.04 -0.05 0.02 -0.15 16 6 0.05 0.01 -0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 17 1 -0.03 0.06 0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 18 1 -0.04 0.00 -0.17 -0.09 0.07 -0.04 0.05 0.02 0.15 19 8 -0.01 0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 20 8 0.01 0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 21 6 0.00 -0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 -0.07 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 23 1 0.00 -0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5930 999.4928 1025.1733 Red. masses -- 2.7320 4.8963 4.5443 Frc consts -- 1.5700 2.8819 2.8139 IR Inten -- 37.0455 16.5776 10.8238 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 2 6 -0.05 -0.08 -0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 3 6 0.05 -0.08 0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 4 6 -0.06 0.02 -0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 5 1 0.29 -0.11 -0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 6 1 -0.29 -0.11 0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 7 6 0.09 0.05 0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 8 1 0.27 0.01 0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 9 6 -0.09 0.05 -0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 10 1 -0.27 0.01 -0.06 0.34 0.06 0.10 -0.30 -0.20 0.07 11 1 0.20 -0.08 0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 12 1 -0.20 -0.08 -0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 13 6 0.07 0.04 0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 14 1 -0.04 0.06 0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 15 1 -0.08 0.07 -0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 16 6 -0.07 0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 17 1 0.04 0.06 -0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 18 1 0.08 0.07 0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 19 8 -0.03 0.08 -0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 20 8 0.03 0.08 0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 21 6 0.00 -0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 22 1 0.00 -0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 23 1 0.00 -0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8086 1052.1480 1066.6782 Red. masses -- 2.4747 2.1470 3.1890 Frc consts -- 1.5463 1.4003 2.1378 IR Inten -- 8.0649 1.0819 11.8203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 0.02 0.02 2 6 0.08 0.05 0.07 -0.01 0.05 -0.16 0.10 0.00 -0.02 3 6 0.08 -0.05 0.07 0.01 0.05 0.16 -0.10 0.00 0.02 4 6 -0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 0.02 -0.02 5 1 0.06 -0.20 0.06 0.10 -0.18 0.05 -0.09 0.17 -0.10 6 1 0.06 0.20 0.06 -0.10 -0.18 -0.05 0.09 0.17 0.10 7 6 -0.05 -0.10 0.01 -0.07 -0.05 0.07 0.16 -0.05 0.07 8 1 -0.12 -0.41 0.13 -0.09 -0.17 0.12 -0.02 -0.05 0.06 9 6 -0.05 0.10 0.01 0.07 -0.05 -0.07 -0.16 -0.05 -0.07 10 1 -0.12 0.41 0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 11 1 0.04 -0.04 0.00 0.02 0.06 0.54 -0.35 -0.01 0.01 12 1 0.04 0.04 0.00 -0.02 0.06 -0.54 0.35 -0.01 -0.01 13 6 -0.01 0.18 -0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 14 1 0.03 0.15 -0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 15 1 0.01 0.36 -0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 16 6 -0.01 -0.18 -0.06 0.02 0.02 0.07 -0.12 0.00 0.01 17 1 0.03 -0.15 -0.10 0.02 0.11 0.14 0.07 0.08 -0.30 18 1 0.01 -0.36 -0.14 -0.01 0.12 0.09 0.12 -0.06 0.33 19 8 0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 -0.05 0.07 20 8 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 -0.05 -0.07 21 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 22 1 0.04 0.00 0.01 0.00 0.07 0.00 0.00 -0.10 0.00 23 1 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 1092.5896 1117.5055 1138.1788 Red. masses -- 2.8447 2.7904 2.1702 Frc consts -- 2.0008 2.0531 1.6564 IR Inten -- 24.3511 12.6055 130.2388 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 0.01 0.01 2 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 -0.02 0.01 -0.01 3 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 -0.02 -0.01 -0.01 4 6 0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 -0.01 0.01 5 1 -0.18 0.17 0.05 0.03 -0.08 0.01 -0.13 0.27 -0.08 6 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 -0.13 -0.27 -0.08 7 6 0.11 0.13 -0.06 0.15 0.04 0.12 -0.08 0.04 -0.02 8 1 0.00 0.18 -0.08 0.13 0.22 0.04 -0.02 -0.27 0.11 9 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 -0.08 -0.04 -0.02 10 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 -0.02 0.27 0.11 11 1 0.26 0.04 0.24 0.40 0.00 -0.04 0.29 -0.01 -0.15 12 1 0.26 -0.04 0.24 -0.40 0.00 0.04 0.29 0.01 -0.15 13 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 0.01 14 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 -0.01 0.06 -0.06 15 1 -0.02 -0.11 0.08 0.10 0.12 0.27 -0.02 -0.14 0.07 16 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 0.01 17 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 -0.01 -0.06 -0.06 18 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 -0.02 0.14 0.07 19 8 -0.04 0.02 0.00 0.07 -0.04 0.05 0.09 -0.03 0.09 20 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 0.09 0.03 0.09 21 6 0.02 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.19 22 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 -0.40 0.00 -0.21 23 1 0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0896 1169.3510 1191.2070 Red. masses -- 1.2976 1.0812 2.0013 Frc consts -- 1.0200 0.8711 1.6732 IR Inten -- 26.5459 8.3624 111.0433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 2 6 -0.01 -0.02 0.03 0.01 0.02 -0.02 -0.02 -0.01 0.02 3 6 -0.01 0.02 0.03 0.01 -0.02 -0.02 -0.02 0.01 0.02 4 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 5 1 0.22 -0.43 0.14 -0.16 0.30 -0.08 0.05 -0.10 0.04 6 1 0.22 0.43 0.14 -0.16 -0.30 -0.08 0.05 0.10 0.04 7 6 -0.02 0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 -0.03 8 1 0.04 0.23 -0.11 0.07 0.23 -0.10 0.07 0.18 -0.08 9 6 -0.02 -0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 -0.03 10 1 0.04 -0.23 -0.11 0.07 -0.23 -0.10 0.07 -0.18 -0.08 11 1 -0.24 0.02 0.02 -0.15 -0.02 0.32 0.00 0.01 0.09 12 1 -0.24 -0.02 0.02 -0.15 0.02 0.32 0.00 -0.01 0.09 13 6 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 14 1 0.01 -0.11 0.08 0.01 0.01 0.02 0.00 0.04 -0.04 15 1 0.00 0.05 -0.04 -0.01 0.34 -0.25 -0.01 0.04 -0.04 16 6 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 17 1 0.01 0.11 0.08 0.01 -0.01 0.02 0.00 -0.04 -0.04 18 1 0.00 -0.05 -0.04 -0.01 -0.34 -0.25 -0.01 -0.04 -0.04 19 8 0.02 -0.01 0.04 0.01 -0.01 0.01 0.11 0.00 0.02 20 8 0.02 0.01 0.04 0.01 0.01 0.01 0.11 0.00 0.02 21 6 0.02 0.00 -0.09 0.01 0.00 -0.03 -0.21 0.00 0.04 22 1 -0.29 0.00 -0.12 -0.09 0.00 -0.04 0.49 0.00 0.13 23 1 0.11 0.00 0.26 0.04 0.00 0.09 -0.36 0.00 -0.62 34 35 36 A A A Frequencies -- 1208.3881 1219.2492 1268.6875 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3835 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.01 3 6 0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 4 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 5 1 0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 6 1 0.13 0.21 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 7 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 8 1 0.06 0.05 -0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 9 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 10 1 0.06 -0.05 -0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 11 1 0.20 0.03 0.31 0.00 0.00 0.04 0.34 0.01 -0.06 12 1 0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 13 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 14 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 15 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 16 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 17 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 0.40 0.13 18 1 -0.01 0.02 0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 19 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 21 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 23 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1289.1732 1303.4490 1326.1229 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0147 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.01 0.02 0.01 0.02 0.03 0.00 2 6 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 3 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 4 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 0.11 -0.13 0.05 6 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 -0.11 -0.13 -0.05 7 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 8 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 0.33 -0.26 0.09 9 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 10 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 -0.33 -0.26 -0.09 11 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 -0.33 -0.02 -0.14 12 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 0.33 -0.02 0.14 13 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 14 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 -0.01 0.23 -0.15 15 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 -0.21 0.11 16 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 17 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.23 0.15 18 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 -0.21 -0.11 19 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 20 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.2124 1348.1798 1372.8901 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 -0.03 0.02 -0.01 -0.02 0.01 -0.01 2 6 -0.05 0.01 0.01 0.04 0.01 -0.05 0.09 -0.05 0.01 3 6 0.05 0.01 -0.01 -0.04 0.01 0.05 0.09 0.05 0.01 4 6 0.02 0.04 0.01 0.03 0.02 0.01 -0.02 -0.01 -0.01 5 1 0.13 -0.22 0.07 0.07 -0.15 0.04 -0.03 0.03 -0.03 6 1 -0.13 -0.22 -0.07 -0.07 -0.15 -0.04 -0.03 -0.03 -0.03 7 6 0.01 -0.07 0.03 -0.01 0.03 -0.01 0.00 0.12 0.00 8 1 -0.13 0.43 -0.17 -0.07 -0.14 0.06 0.06 -0.34 0.19 9 6 -0.01 -0.07 -0.03 0.01 0.03 0.01 0.00 -0.12 0.00 10 1 0.13 0.43 0.17 0.07 -0.14 -0.06 0.06 0.34 0.19 11 1 -0.34 0.00 0.04 0.14 0.00 -0.35 -0.47 0.04 0.00 12 1 0.34 0.00 -0.04 -0.14 0.00 0.35 -0.47 -0.04 0.00 13 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 -0.05 0.02 14 1 0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 0.19 -0.20 15 1 -0.02 0.05 -0.05 -0.03 0.37 -0.29 0.00 0.08 -0.06 16 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 0.05 0.02 17 1 -0.01 0.15 0.12 0.00 0.18 0.17 -0.01 -0.19 -0.20 18 1 0.02 0.05 0.05 0.03 0.37 0.29 0.00 -0.08 -0.06 19 8 -0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 20 8 0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 -0.04 43 44 45 A A A Frequencies -- 1379.6287 1394.4746 1397.2939 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2754 0.2829 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.03 -0.04 0.01 -0.01 0.01 2 6 0.02 0.03 -0.02 0.07 -0.01 0.06 -0.01 0.00 -0.08 3 6 0.02 -0.03 -0.02 -0.07 -0.01 -0.06 -0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 0.07 0.03 0.04 0.01 0.01 0.01 5 1 0.00 0.02 0.00 0.10 -0.26 0.05 0.02 -0.02 0.00 6 1 0.00 -0.02 0.00 -0.10 -0.26 -0.05 0.02 0.02 0.00 7 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 0.03 0.05 0.00 8 1 0.57 -0.06 0.04 0.51 0.13 -0.05 -0.42 -0.14 0.09 9 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 0.03 -0.05 0.00 10 1 0.57 0.06 0.04 -0.51 0.13 0.05 -0.42 0.14 0.09 11 1 -0.03 -0.03 0.21 0.12 0.00 0.19 -0.08 0.01 0.43 12 1 -0.03 0.03 0.21 -0.12 0.00 -0.19 -0.08 -0.01 0.43 13 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 0.06 -0.01 14 1 0.01 -0.13 0.10 0.01 -0.10 0.10 -0.01 -0.14 0.19 15 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 0.03 -0.11 0.15 16 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 -0.06 -0.01 17 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 -0.01 0.14 0.19 18 1 0.02 0.20 0.21 0.02 0.08 0.07 0.03 0.11 0.15 19 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 0.01 0.00 0.01 20 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 23 1 0.02 0.00 0.03 0.00 0.20 0.00 -0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.5447 1458.1013 1523.1324 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2595 1.1216 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 3 6 0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 4 6 -0.08 -0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.20 0.42 -0.11 0.01 -0.02 0.00 0.01 -0.01 0.00 6 1 0.20 0.42 0.11 -0.01 -0.02 0.00 -0.01 -0.01 0.00 7 6 -0.05 -0.04 0.03 -0.05 0.02 -0.01 0.00 0.00 0.00 8 1 0.35 0.20 -0.07 0.18 -0.08 0.03 -0.01 0.00 0.00 9 6 0.05 -0.04 -0.03 0.05 0.02 0.01 0.00 0.00 0.00 10 1 -0.35 0.20 0.07 -0.18 -0.08 -0.03 0.01 0.00 0.00 11 1 -0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 12 1 0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 13 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 14 1 -0.01 0.16 -0.11 0.00 0.01 0.00 -0.29 0.27 0.32 15 1 -0.01 0.16 -0.11 0.00 0.01 -0.01 0.32 0.24 0.28 16 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 17 1 0.01 0.16 0.11 0.00 0.01 0.00 0.29 0.27 -0.32 18 1 0.01 0.16 0.11 0.00 0.01 0.01 -0.32 0.24 -0.28 19 8 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 -0.01 0.00 23 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9181 1590.5961 1688.6069 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4807 4.9329 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 8 1 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.03 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 0.03 0.00 11 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 0.13 12 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 0.13 13 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 -0.01 0.01 14 1 0.29 -0.26 -0.31 0.05 -0.05 -0.04 0.04 -0.01 -0.06 15 1 -0.32 -0.24 -0.27 -0.05 -0.03 -0.04 -0.04 0.00 -0.05 16 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 0.01 0.01 17 1 0.29 0.26 -0.31 0.05 0.05 -0.04 0.04 0.01 -0.06 18 1 -0.32 0.24 -0.27 -0.05 0.03 -0.04 -0.04 0.00 -0.05 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.11 0.00 0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 23 1 0.02 0.00 0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3869 3066.3906 3068.2288 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0786 IR Inten -- 101.8259 16.5052 90.0725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.04 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 0.04 -0.10 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 14 1 0.01 0.00 0.01 0.40 0.16 0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 0.17 0.26 -0.02 0.01 0.01 16 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 17 1 0.01 0.00 0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.17 -0.26 -0.02 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 -0.04 22 1 0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 0.17 23 1 -0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 0.24 55 56 57 A A A Frequencies -- 3073.4826 3076.0723 3087.0844 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7477 33.6964 75.0457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 3 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 8 1 0.01 0.26 0.64 0.00 0.02 0.04 0.01 0.24 0.57 9 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 10 1 -0.01 0.26 -0.64 0.00 -0.02 0.04 0.01 -0.24 0.57 11 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 12 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 13 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 14 1 -0.06 -0.02 -0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 15 1 0.06 -0.03 -0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 16 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 17 1 0.06 -0.02 0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 18 1 -0.06 -0.03 0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 0.01 -0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8710 3099.6161 3100.3828 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2331 0.1996 5.4697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 6 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 8 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 -0.12 -0.29 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 10 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 11 1 -0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 0.61 -0.01 12 1 0.02 0.68 0.01 0.00 0.03 0.00 -0.02 -0.61 -0.01 13 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 14 1 0.08 0.03 0.04 -0.43 -0.18 -0.22 0.11 0.04 0.05 15 1 -0.05 0.02 0.03 -0.37 0.17 0.26 -0.09 0.04 0.06 16 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 17 1 -0.08 0.03 -0.04 0.42 -0.18 0.22 0.11 -0.04 0.05 18 1 0.05 0.02 -0.03 0.37 0.17 -0.25 -0.09 -0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 61 62 63 A A A Frequencies -- 3119.0301 3183.2225 3205.5130 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4646 8.3746 31.6066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 5 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 6 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 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 0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 0.01 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.205851528.162041667.70076 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08217 Zero-point vibrational energy 525833.7 (Joules/Mol) 125.67726 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.24 229.57 340.47 360.27 503.51 (Kelvin) 527.83 571.59 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.17 1201.73 1252.18 1370.32 1384.87 1387.16 1420.92 1438.05 1474.99 1481.66 1513.80 1534.71 1571.99 1607.84 1637.58 1661.91 1682.43 1713.88 1738.60 1754.23 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.98 2006.34 2010.39 2029.46 2097.88 2191.45 2217.03 2288.51 2429.53 4290.98 4411.85 4414.49 4422.05 4425.78 4441.62 4454.26 4459.65 4460.75 4487.58 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848912D-77 -77.071137 -177.462852 Total V=0 0.112415D+16 15.050824 34.655804 Vib (Bot) 0.212739D-90 -90.672153 -208.780348 Vib (Bot) 1 0.187429D+01 0.272838 0.628232 Vib (Bot) 2 0.126721D+01 0.102848 0.236817 Vib (Bot) 3 0.829863D+00 -0.080994 -0.186495 Vib (Bot) 4 0.779286D+00 -0.108303 -0.249377 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640128 Vib (Bot) 6 0.497325D+00 -0.303360 -0.698512 Vib (Bot) 7 0.449535D+00 -0.347237 -0.799542 Vib (Bot) 8 0.339254D+00 -0.469474 -1.081005 Vib (Bot) 9 0.259569D+00 -0.585748 -1.348734 Vib (V=0) 0.281714D+02 1.449809 3.338308 Vib (V=0) 1 0.243984D+01 0.387361 0.891932 Vib (V=0) 2 0.186228D+01 0.270046 0.621804 Vib (V=0) 3 0.146885D+01 0.166978 0.384480 Vib (V=0) 4 0.142590D+01 0.154088 0.354802 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081066 0.186660 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733436 13.201725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068989 0.000045448 0.000038108 2 6 0.000070773 -0.000033319 -0.000026267 3 6 0.000071046 0.000032520 -0.000027359 4 6 -0.000069351 -0.000045765 0.000038523 5 1 -0.000000647 0.000009056 -0.000004479 6 1 -0.000000645 -0.000009036 -0.000004527 7 6 -0.000051427 0.000088194 -0.000018529 8 1 -0.000019371 -0.000013355 0.000028095 9 6 -0.000051394 -0.000087435 -0.000020158 10 1 -0.000019867 0.000014219 0.000027531 11 1 -0.000000128 0.000013460 0.000003813 12 1 -0.000000189 -0.000013384 0.000003594 13 6 0.000002626 0.000059469 0.000022842 14 1 0.000043572 -0.000008674 -0.000010218 15 1 -0.000010267 -0.000010585 0.000020210 16 6 0.000003272 -0.000059520 0.000021338 17 1 0.000043472 0.000008854 -0.000009545 18 1 -0.000010359 0.000010913 0.000020405 19 8 0.000071850 -0.000091066 -0.000083492 20 8 0.000069782 0.000087845 -0.000086187 21 6 -0.000227641 0.000002281 0.000208557 22 1 0.000059779 -0.000000693 -0.000116289 23 1 0.000094104 0.000000575 -0.000025966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227641 RMS 0.000057854 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109914 RMS 0.000024796 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 --- 0.00335 0.00346 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 72.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054868 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R7 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R13 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R14 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R15 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R16 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R17 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R20 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R21 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R22 2.66895 0.00009 0.00000 0.00041 0.00041 2.66936 R23 2.66897 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R25 2.07300 -0.00009 0.00000 -0.00038 -0.00038 2.07262 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A3 2.16222 0.00000 0.00000 0.00002 0.00002 2.16225 A4 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A5 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A7 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A8 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A9 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A10 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A11 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A12 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A13 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A14 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A15 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A18 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A19 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A20 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A21 1.98782 0.00001 0.00000 0.00044 0.00044 1.98825 A22 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A23 1.86953 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A24 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A25 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A26 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A27 1.98785 0.00001 0.00000 0.00040 0.00040 1.98825 A28 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A29 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A30 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A31 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A32 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A33 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A34 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A35 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A36 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A37 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A38 1.90257 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A39 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A40 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A41 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A42 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A43 1.90431 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A44 1.90431 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A45 1.89054 0.00000 0.00000 -0.00027 -0.00027 1.89027 A46 1.92853 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A47 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A48 1.92850 -0.00002 0.00000 -0.00013 -0.00013 1.92838 A49 1.90359 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A50 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 D1 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D2 -3.13292 0.00000 0.00000 -0.00012 -0.00012 -3.13305 D3 1.00823 0.00001 0.00000 0.00003 0.00003 1.00827 D4 2.12768 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D5 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D6 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11839 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D9 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17201 0.00001 0.00000 0.00034 0.00034 -1.17167 D12 0.97517 0.00000 0.00000 0.00018 0.00018 0.97534 D13 3.01925 0.00002 0.00000 0.00034 0.00034 3.01958 D14 0.96320 0.00000 0.00000 0.00026 0.00026 0.96346 D15 3.11038 0.00000 0.00000 0.00010 0.00010 3.11048 D16 -1.12873 0.00001 0.00000 0.00027 0.00027 -1.12847 D17 3.08299 0.00001 0.00000 0.00028 0.00028 3.08327 D18 -1.05302 0.00001 0.00000 0.00012 0.00012 -1.05290 D19 0.99106 0.00002 0.00000 0.00028 0.00028 0.99134 D20 -0.95633 0.00000 0.00000 -0.00003 -0.00003 -0.95636 D21 -3.08729 -0.00001 0.00000 -0.00026 -0.00026 -3.08754 D22 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D23 1.05259 0.00001 0.00000 -0.00002 -0.00002 1.05257 D24 -1.07837 -0.00001 0.00000 -0.00025 -0.00025 -1.07862 D25 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D26 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D27 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D28 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D29 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D30 -2.12767 0.00002 0.00000 0.00042 0.00042 -2.12724 D31 3.13291 0.00000 0.00000 0.00014 0.00014 3.13305 D32 -0.02379 0.00000 0.00000 0.00031 0.00031 -0.02348 D33 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D34 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D35 -0.97522 0.00000 0.00000 -0.00013 -0.00013 -0.97534 D36 1.17195 -0.00001 0.00000 -0.00028 -0.00028 1.17167 D37 -3.01931 -0.00002 0.00000 -0.00027 -0.00027 -3.01958 D38 -3.11041 0.00000 0.00000 -0.00007 -0.00007 -3.11048 D39 -0.96324 0.00000 0.00000 -0.00022 -0.00022 -0.96346 D40 1.12868 -0.00001 0.00000 -0.00022 -0.00021 1.12847 D41 1.05297 -0.00001 0.00000 -0.00007 -0.00007 1.05290 D42 -3.08305 -0.00001 0.00000 -0.00022 -0.00022 -3.08327 D43 -0.99113 -0.00002 0.00000 -0.00022 -0.00022 -0.99134 D44 3.08729 0.00001 0.00000 0.00025 0.00025 3.08754 D45 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D46 0.95633 0.00000 0.00000 0.00003 0.00003 0.95636 D47 1.07838 0.00001 0.00000 0.00024 0.00024 1.07862 D48 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D49 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D50 -1.03275 0.00000 0.00000 0.00018 0.00018 -1.03256 D51 0.99889 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D52 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D53 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D54 -2.12160 0.00000 0.00000 0.00011 0.00011 -2.12149 D55 2.14035 0.00001 0.00000 0.00037 0.00037 2.14072 D56 2.12170 0.00000 0.00000 -0.00020 -0.00020 2.12149 D57 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D58 -2.02117 0.00001 0.00000 0.00020 0.00020 -2.02097 D59 -2.14025 -0.00001 0.00000 -0.00047 -0.00047 -2.14072 D60 2.02130 -0.00001 0.00000 -0.00033 -0.00033 2.02097 D61 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D62 -1.89057 0.00001 0.00000 0.00139 0.00139 -1.88918 D63 2.27781 0.00000 0.00000 0.00131 0.00131 2.27912 D64 0.19955 0.00000 0.00000 0.00146 0.00146 0.20101 D65 1.89046 -0.00001 0.00000 -0.00128 -0.00128 1.88918 D66 -0.19967 0.00000 0.00000 -0.00133 -0.00133 -0.20101 D67 -2.27793 0.00000 0.00000 -0.00119 -0.00119 -2.27912 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10574 0.00000 0.00000 0.00005 0.00005 2.10580 D70 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D71 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 2.07756 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D74 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D75 -2.07757 0.00001 0.00000 0.00017 0.00017 -2.07740 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33341 0.00000 0.00000 0.00230 0.00230 0.33571 D78 -1.78134 0.00004 0.00000 0.00272 0.00272 -1.77862 D79 2.40319 -0.00002 0.00000 0.00185 0.00185 2.40504 D80 -0.33336 0.00000 0.00000 -0.00235 -0.00235 -0.33571 D81 1.78140 -0.00004 0.00000 -0.00278 -0.00278 1.77862 D82 -2.40313 0.00002 0.00000 -0.00191 -0.00191 -2.40504 Item Value Threshold Converged? 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978,0.00000069,0.00011629,-0.00009410,-0.00000058,0.00002597|||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 10 minutes 23.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 19:29:06 2018.