Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3216. 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 23-Jan-2018 ****************************************** %chk=H:\Year 3\Computational Lab\Exercise 2\Final endo product B3LYP optimisatio n.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.28508 -0.00096 0.3429 C -0.3904 -0.77882 -0.8022 C -0.39088 0.77981 -0.801 H -2.06392 -0.0017 1.42015 H -0.37183 -1.23228 -1.81092 H -0.37256 1.23484 -1.80903 H -3.34928 -0.00108 0.06893 O -1.68365 1.15203 -0.2762 O -1.68294 -1.15263 -0.27795 C 0.76508 1.30254 0.09524 H 0.74799 2.40856 0.14185 C 0.64906 0.66974 1.46613 H 0.5754 1.30793 2.33202 C 0.64948 -0.67162 1.46509 H 0.57622 -1.31121 2.32999 C 0.76589 -1.30222 0.09321 H 0.74949 -2.40832 0.1381 C 2.07867 -0.77221 -0.54883 H 2.18949 -1.16349 -1.57385 H 2.94327 -1.155 0.02191 C 2.07819 0.77435 -0.54763 H 2.18877 1.16729 -1.57204 H 2.94255 1.15678 0.02371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 estimate D2E/DX2 ! ! R2 R(1,7) 1.0989 estimate D2E/DX2 ! ! R3 R(1,8) 1.4403 estimate D2E/DX2 ! ! R4 R(1,9) 1.4403 estimate D2E/DX2 ! ! R5 R(2,3) 1.5586 estimate D2E/DX2 ! ! R6 R(2,5) 1.1061 estimate D2E/DX2 ! ! R7 R(2,9) 1.444 estimate D2E/DX2 ! ! R8 R(2,16) 1.5533 estimate D2E/DX2 ! ! R9 R(3,6) 1.1061 estimate D2E/DX2 ! ! R10 R(3,8) 1.444 estimate D2E/DX2 ! ! R11 R(3,10) 1.5533 estimate D2E/DX2 ! ! R12 R(10,11) 1.1071 estimate D2E/DX2 ! ! R13 R(10,12) 1.5143 estimate D2E/DX2 ! ! R14 R(10,21) 1.5545 estimate D2E/DX2 ! ! R15 R(12,13) 1.0782 estimate D2E/DX2 ! ! R16 R(12,14) 1.3414 estimate D2E/DX2 ! ! R17 R(14,15) 1.0782 estimate D2E/DX2 ! ! R18 R(14,16) 1.5143 estimate D2E/DX2 ! ! R19 R(16,17) 1.1071 estimate D2E/DX2 ! ! R20 R(16,18) 1.5545 estimate D2E/DX2 ! ! R21 R(18,19) 1.1028 estimate D2E/DX2 ! ! R22 R(18,20) 1.1045 estimate D2E/DX2 ! ! R23 R(18,21) 1.5466 estimate D2E/DX2 ! ! R24 R(21,22) 1.1028 estimate D2E/DX2 ! ! R25 R(21,23) 1.1045 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.0388 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.733 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.7329 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.2962 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.2964 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.2751 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.2464 estimate D2E/DX2 ! ! A8 A(3,2,9) 104.97 estimate D2E/DX2 ! ! A9 A(3,2,16) 109.6786 estimate D2E/DX2 ! ! A10 A(5,2,9) 103.8859 estimate D2E/DX2 ! ! A11 A(5,2,16) 112.0282 estimate D2E/DX2 ! ! A12 A(9,2,16) 111.7038 estimate D2E/DX2 ! ! A13 A(2,3,6) 114.2464 estimate D2E/DX2 ! ! A14 A(2,3,8) 104.97 estimate D2E/DX2 ! ! A15 A(2,3,10) 109.6785 estimate D2E/DX2 ! ! A16 A(6,3,8) 103.8858 estimate D2E/DX2 ! ! A17 A(6,3,10) 112.0282 estimate D2E/DX2 ! ! A18 A(8,3,10) 111.7041 estimate D2E/DX2 ! ! A19 A(1,8,3) 108.8877 estimate D2E/DX2 ! ! A20 A(1,9,2) 108.8878 estimate D2E/DX2 ! ! A21 A(3,10,11) 110.4255 estimate D2E/DX2 ! ! A22 A(3,10,12) 108.947 estimate D2E/DX2 ! ! A23 A(3,10,21) 106.0023 estimate D2E/DX2 ! ! A24 A(11,10,12) 112.2195 estimate D2E/DX2 ! ! A25 A(11,10,21) 111.7087 estimate D2E/DX2 ! ! A26 A(12,10,21) 107.2836 estimate D2E/DX2 ! ! A27 A(10,12,13) 119.0068 estimate D2E/DX2 ! ! A28 A(10,12,14) 114.6543 estimate D2E/DX2 ! ! A29 A(13,12,14) 126.3388 estimate D2E/DX2 ! ! A30 A(12,14,15) 126.3389 estimate D2E/DX2 ! ! A31 A(12,14,16) 114.6543 estimate D2E/DX2 ! ! A32 A(15,14,16) 119.0068 estimate D2E/DX2 ! ! A33 A(2,16,14) 108.9465 estimate D2E/DX2 ! ! A34 A(2,16,17) 110.4255 estimate D2E/DX2 ! ! A35 A(2,16,18) 106.0026 estimate D2E/DX2 ! ! A36 A(14,16,17) 112.2196 estimate D2E/DX2 ! ! A37 A(14,16,18) 107.2836 estimate D2E/DX2 ! ! A38 A(17,16,18) 111.7086 estimate D2E/DX2 ! ! A39 A(16,18,19) 110.3529 estimate D2E/DX2 ! ! A40 A(16,18,20) 109.2385 estimate D2E/DX2 ! ! A41 A(16,18,21) 109.8992 estimate D2E/DX2 ! ! A42 A(19,18,20) 106.1816 estimate D2E/DX2 ! ! A43 A(19,18,21) 110.829 estimate D2E/DX2 ! ! A44 A(20,18,21) 110.269 estimate D2E/DX2 ! ! A45 A(10,21,18) 109.899 estimate D2E/DX2 ! ! A46 A(10,21,22) 110.3528 estimate D2E/DX2 ! ! A47 A(10,21,23) 109.2386 estimate D2E/DX2 ! ! A48 A(18,21,22) 110.8291 estimate D2E/DX2 ! ! A49 A(18,21,23) 110.2691 estimate D2E/DX2 ! ! A50 A(22,21,23) 106.1817 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 94.2812 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -138.8381 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -24.2996 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -94.2821 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 138.8372 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 24.2987 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0011 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 113.1327 estimate D2E/DX2 ! ! D9 D(5,2,3,10) -126.7233 estimate D2E/DX2 ! ! D10 D(9,2,3,6) -113.1351 estimate D2E/DX2 ! ! D11 D(9,2,3,8) -0.0013 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 120.1427 estimate D2E/DX2 ! ! D13 D(16,2,3,6) 126.7212 estimate D2E/DX2 ! ! D14 D(16,2,3,8) -120.145 estimate D2E/DX2 ! ! D15 D(16,2,3,10) -0.001 estimate D2E/DX2 ! ! D16 D(3,2,9,1) -14.8039 estimate D2E/DX2 ! ! D17 D(5,2,9,1) -135.0681 estimate D2E/DX2 ! ! D18 D(16,2,9,1) 103.9859 estimate D2E/DX2 ! ! D19 D(3,2,16,14) 53.7611 estimate D2E/DX2 ! ! D20 D(3,2,16,17) 177.4363 estimate D2E/DX2 ! ! D21 D(3,2,16,18) -61.4044 estimate D2E/DX2 ! ! D22 D(5,2,16,14) -178.2742 estimate D2E/DX2 ! ! D23 D(5,2,16,17) -54.599 estimate D2E/DX2 ! ! D24 D(5,2,16,18) 66.5602 estimate D2E/DX2 ! ! D25 D(9,2,16,14) -62.1906 estimate D2E/DX2 ! ! D26 D(9,2,16,17) 61.4846 estimate D2E/DX2 ! ! D27 D(9,2,16,18) -177.3562 estimate D2E/DX2 ! ! D28 D(2,3,8,1) 14.806 estimate D2E/DX2 ! ! D29 D(6,3,8,1) 135.0701 estimate D2E/DX2 ! ! D30 D(10,3,8,1) -103.9837 estimate D2E/DX2 ! ! D31 D(2,3,10,11) -177.4349 estimate D2E/DX2 ! ! D32 D(2,3,10,12) -53.7596 estimate D2E/DX2 ! ! D33 D(2,3,10,21) 61.406 estimate D2E/DX2 ! ! D34 D(6,3,10,11) 54.6005 estimate D2E/DX2 ! ! D35 D(6,3,10,12) 178.2759 estimate D2E/DX2 ! ! D36 D(6,3,10,21) -66.5586 estimate D2E/DX2 ! ! D37 D(8,3,10,11) -61.4832 estimate D2E/DX2 ! ! D38 D(8,3,10,12) 62.1922 estimate D2E/DX2 ! ! D39 D(8,3,10,21) 177.3577 estimate D2E/DX2 ! ! D40 D(3,10,12,13) -123.3121 estimate D2E/DX2 ! ! D41 D(3,10,12,14) 56.6805 estimate D2E/DX2 ! ! D42 D(11,10,12,13) -0.7094 estimate D2E/DX2 ! ! D43 D(11,10,12,14) 179.2832 estimate D2E/DX2 ! ! D44 D(21,10,12,13) 122.3532 estimate D2E/DX2 ! ! D45 D(21,10,12,14) -57.6542 estimate D2E/DX2 ! ! D46 D(3,10,21,18) -61.5512 estimate D2E/DX2 ! ! D47 D(3,10,21,22) 60.9705 estimate D2E/DX2 ! ! D48 D(3,10,21,23) 177.348 estimate D2E/DX2 ! ! D49 D(11,10,21,18) 178.1207 estimate D2E/DX2 ! ! D50 D(11,10,21,22) -59.3576 estimate D2E/DX2 ! ! D51 D(11,10,21,23) 57.02 estimate D2E/DX2 ! ! D52 D(12,10,21,18) 54.7436 estimate D2E/DX2 ! ! D53 D(12,10,21,22) 177.2652 estimate D2E/DX2 ! ! D54 D(12,10,21,23) -66.3572 estimate D2E/DX2 ! ! D55 D(10,12,14,15) -179.992 estimate D2E/DX2 ! ! D56 D(10,12,14,16) -0.0001 estimate D2E/DX2 ! ! D57 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D58 D(13,12,14,16) 179.9919 estimate D2E/DX2 ! ! D59 D(12,14,16,2) -56.6806 estimate D2E/DX2 ! ! D60 D(12,14,16,17) -179.2831 estimate D2E/DX2 ! ! D61 D(12,14,16,18) 57.6543 estimate D2E/DX2 ! ! D62 D(15,14,16,2) 123.3119 estimate D2E/DX2 ! ! D63 D(15,14,16,17) 0.7094 estimate D2E/DX2 ! ! D64 D(15,14,16,18) -122.3532 estimate D2E/DX2 ! ! D65 D(2,16,18,19) -60.9705 estimate D2E/DX2 ! ! D66 D(2,16,18,20) -177.348 estimate D2E/DX2 ! ! D67 D(2,16,18,21) 61.5512 estimate D2E/DX2 ! ! D68 D(14,16,18,19) -177.265 estimate D2E/DX2 ! ! D69 D(14,16,18,20) 66.3576 estimate D2E/DX2 ! ! D70 D(14,16,18,21) -54.7432 estimate D2E/DX2 ! ! D71 D(17,16,18,19) 59.3577 estimate D2E/DX2 ! ! D72 D(17,16,18,20) -57.0198 estimate D2E/DX2 ! ! D73 D(17,16,18,21) -178.1206 estimate D2E/DX2 ! ! D74 D(16,18,21,10) -0.0002 estimate D2E/DX2 ! ! D75 D(16,18,21,22) -122.2398 estimate D2E/DX2 ! ! D76 D(16,18,21,23) 120.4795 estimate D2E/DX2 ! ! D77 D(19,18,21,10) 122.2394 estimate D2E/DX2 ! ! D78 D(19,18,21,22) -0.0001 estimate D2E/DX2 ! ! D79 D(19,18,21,23) -117.2809 estimate D2E/DX2 ! ! D80 D(20,18,21,10) -120.48 estimate D2E/DX2 ! ! D81 D(20,18,21,22) 117.2805 estimate D2E/DX2 ! ! D82 D(20,18,21,23) -0.0003 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 -2.285081 -0.000958 0.342904 2 6 0 -0.390403 -0.778821 -0.802196 3 6 0 -0.390880 0.779814 -0.800998 4 1 0 -2.063920 -0.001704 1.420149 5 1 0 -0.371828 -1.232281 -1.810924 6 1 0 -0.372563 1.234835 -1.809027 7 1 0 -3.349283 -0.001080 0.068930 8 8 0 -1.683654 1.152026 -0.276203 9 8 0 -1.682938 -1.152632 -0.277945 10 6 0 0.765077 1.302536 0.095235 11 1 0 0.747985 2.408558 0.141845 12 6 0 0.649059 0.669736 1.466127 13 1 0 0.575400 1.307930 2.332019 14 6 0 0.649479 -0.671619 1.465085 15 1 0 0.576221 -1.311205 2.329985 16 6 0 0.765890 -1.302215 0.093212 17 1 0 0.749490 -2.408319 0.138101 18 6 0 2.078666 -0.772205 -0.548829 19 1 0 2.189493 -1.163489 -1.573852 20 1 0 2.943273 -1.154995 0.021908 21 6 0 2.078186 0.774345 -0.547625 22 1 0 2.188772 1.167294 -1.572037 23 1 0 2.942553 1.156783 0.023712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346514 0.000000 3 C 2.346511 1.558636 0.000000 4 H 1.099713 2.888492 2.888482 0.000000 5 H 3.132997 1.106121 2.251408 3.849328 0.000000 6 H 3.133004 2.251408 1.106120 3.849324 2.467117 7 H 1.098903 3.180992 3.180993 1.864927 3.730274 8 O 1.440271 2.382716 1.444028 2.086458 3.124288 9 O 1.440272 1.444029 2.382718 2.086458 2.018757 10 C 3.326244 2.544123 1.553290 3.385212 3.369168 11 H 3.878876 3.513762 2.199721 3.917937 4.280537 12 C 3.212575 2.885150 2.496687 2.795210 3.924149 13 H 3.721843 3.887237 3.320903 3.084260 4.951150 14 C 3.212588 2.496680 2.885158 2.795235 3.477017 15 H 3.721866 3.320896 3.887248 3.084305 4.248783 16 C 3.326265 1.553290 2.544125 3.385250 2.219240 17 H 3.878911 2.199722 3.513765 3.917999 2.537542 18 C 4.520210 2.482044 2.927629 4.650975 2.794544 19 H 5.004722 2.720163 3.321454 5.329663 2.573189 20 H 5.363816 3.454569 3.941730 5.325142 3.788818 21 C 4.520203 2.927638 2.482038 4.650960 3.409551 22 H 5.004715 3.321470 2.720156 5.329646 3.517343 23 H 5.363805 3.941736 3.454566 5.325120 4.478687 6 7 8 9 10 6 H 0.000000 7 H 3.730291 0.000000 8 O 2.018754 2.055016 0.000000 9 O 3.124307 2.055018 2.304659 0.000000 10 C 2.219239 4.316024 2.481311 3.487103 0.000000 11 H 2.537549 4.753870 2.768845 4.332169 1.107136 12 C 3.477022 4.288227 2.951248 3.435262 1.514345 13 H 4.248793 4.715741 3.454049 4.238675 2.244818 14 C 3.924149 4.288236 3.435298 2.951219 2.405647 15 H 4.951155 4.715759 4.238721 3.454018 3.444041 16 C 3.369156 4.316039 3.487124 2.481308 2.604752 17 H 4.280524 4.753896 4.332193 2.768854 3.711135 18 C 3.409521 5.517145 4.234624 3.790484 2.538678 19 H 3.517300 5.893044 4.695399 4.083530 3.300923 20 H 4.478658 6.397655 5.178771 4.635919 3.284718 21 C 2.794523 5.517141 3.790482 4.234622 1.554513 22 H 2.573162 5.893040 4.083516 4.695409 2.196587 23 H 3.788802 6.397647 4.635921 5.178761 2.183520 11 12 13 14 15 11 H 0.000000 12 C 2.187924 0.000000 13 H 2.457240 1.078187 0.000000 14 C 3.353827 1.341355 2.162331 0.000000 15 H 4.319039 2.162333 2.619136 1.078188 0.000000 16 C 3.711135 2.405647 3.444038 1.514344 2.244818 17 H 4.816879 3.353828 4.319038 2.187925 2.457242 18 C 3.516390 2.860597 3.858245 2.471547 3.291722 19 H 4.216762 3.869770 4.895818 3.442197 4.226631 20 H 4.187193 3.267848 4.124250 2.752799 3.309767 21 C 2.217083 2.471547 3.291721 2.860597 3.858245 22 H 2.560077 3.442197 4.226630 3.869772 4.895820 23 H 2.529234 2.752797 3.309764 3.267843 4.124244 16 17 18 19 20 16 C 0.000000 17 H 1.107136 0.000000 18 C 1.554512 2.217082 0.000000 19 H 2.196587 2.560077 1.102750 0.000000 20 H 2.183519 2.529230 1.104452 1.764853 0.000000 21 C 2.538680 3.516391 1.546551 2.195616 2.189771 22 H 3.300927 4.216766 2.195617 2.330784 2.915983 23 H 3.284717 4.187190 2.189771 2.915986 2.311779 21 22 23 21 C 0.000000 22 H 1.102750 0.000000 23 H 1.104452 1.764854 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 -2.327329 -0.000003 0.334517 2 6 0 -0.427912 -0.779309 -0.801715 3 6 0 -0.427914 0.779327 -0.801696 4 1 0 -2.110872 -0.000001 1.412717 5 1 0 -0.405074 -1.233537 -1.810010 6 1 0 -0.405057 1.233580 -1.809978 7 1 0 -3.390325 -0.000007 0.055901 8 8 0 -1.722851 1.152330 -0.282829 9 8 0 -1.722837 -1.152329 -0.282828 10 6 0 0.724282 1.302374 0.099179 11 1 0 0.707327 2.408436 0.144879 12 6 0 0.602087 0.670646 1.470029 13 1 0 0.524846 1.309517 2.335109 14 6 0 0.602098 -0.670709 1.470001 15 1 0 0.524869 -1.309619 2.335056 16 6 0 0.724301 -1.302378 0.099126 17 1 0 0.707365 -2.408443 0.144778 18 6 0 2.040030 -0.773254 -0.537579 19 1 0 2.155209 -1.165346 -1.561813 20 1 0 2.902020 -1.155875 0.037215 21 6 0 2.040021 0.773297 -0.537545 22 1 0 2.155198 1.165437 -1.561761 23 1 0 2.902004 1.155903 0.037270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267718 1.1685037 1.0611410 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.398015049069 -0.000004963103 0.632145475973 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.398015049069 -0.000004963103 0.632145475973 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.398015049069 -0.000004963103 0.632145475973 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.398015049069 -0.000004963103 0.632145475973 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.808635577507 -1.472680075828 -1.515022162115 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.808635577507 -1.472680075828 -1.515022162115 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.808635577507 -1.472680075828 -1.515022162115 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.808635577507 -1.472680075828 -1.515022162115 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.808639476904 1.472714223041 -1.514985603085 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.808639476904 1.472714223041 -1.514985603085 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.808639476904 1.472714223041 -1.514985603085 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.808639476904 1.472714223041 -1.514985603085 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.988970187002 -0.000002669716 2.669648689426 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.988970187002 -0.000002669716 2.669648689426 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.765478895251 -2.331047190240 -3.420423066734 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.765478895251 -2.331047190240 -3.420423066734 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.765447224838 2.331127972437 -3.420363668639 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.765447224838 2.331127972437 -3.420363668639 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.406786640594 -0.000014120863 0.105637581132 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.406786640594 -0.000014120863 0.105637581132 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.255716392412 2.177587216318 -0.534469997195 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.255716392412 2.177587216318 -0.534469997195 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.255716392412 2.177587216318 -0.534469997195 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.255716392412 2.177587216318 -0.534469997195 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.255690669412 -2.177586687858 -0.534468391953 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.255690669412 -2.177586687858 -0.534468391953 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.255690669412 -2.177586687858 -0.534468391953 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.255690669412 -2.177586687858 -0.534468391953 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.368694519564 2.461130303983 0.187421143426 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.368694519564 2.461130303983 0.187421143426 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.368694519564 2.461130303983 0.187421143426 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.368694519564 2.461130303983 0.187421143426 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.336655099742 4.551284736469 0.273781714358 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.336655099742 4.551284736469 0.273781714358 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 1.137779745286 1.267337849956 2.777951958231 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 1.137779745286 1.267337849956 2.777951958231 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 1.137779745286 1.267337849956 2.777951958231 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 1.137779745286 1.267337849956 2.777951958231 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 0.991815948958 2.474629125081 4.412716746085 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 0.991815948958 2.474629125081 4.412716746085 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 1.137801136004 -1.267456635473 2.777899775822 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 1.137801136004 -1.267456635473 2.777899775822 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 1.137801136004 -1.267456635473 2.777899775822 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 1.137801136004 -1.267456635473 2.777899775822 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.991859424262 -2.474820464416 4.412616020868 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.991859424262 -2.474820464416 4.412616020868 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 1.368731160243 -2.461137453527 0.187320620385 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 1.368731160243 -2.461137453527 0.187320620385 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 1.368731160243 -2.461137453527 0.187320620385 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 1.368731160243 -2.461137453527 0.187320620385 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 1.336725805468 -4.551296800973 0.273590286545 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 1.336725805468 -4.551296800973 0.273590286545 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 3.855098221451 -1.461237588577 -1.015877680057 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 3.855098221451 -1.461237588577 -1.015877680057 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 3.855098221451 -1.461237588577 -1.015877680057 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 3.855098221451 -1.461237588577 -1.015877680057 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 4.072754837319 -2.202185546205 -2.951399187756 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 4.072754837319 -2.202185546205 -2.951399187756 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 5.484023109662 -2.184287971973 0.070325511206 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 5.484023109662 -2.184287971973 0.070325511206 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 3.855081568068 1.461319387868 -1.015812568400 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 3.855081568068 1.461319387868 -1.015812568400 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 3.855081568068 1.461319387868 -1.015812568400 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 3.855081568068 1.461319387868 -1.015812568400 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.072734272596 2.202357543982 -2.951300152621 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.072734272596 2.202357543982 -2.951300152621 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.483993461457 2.184340868700 0.070430878238 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.483993461457 2.184340868700 0.070430878238 0.1612777588D+00 0.1000000000D+01 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 673.3248643609 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= 8.89D-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) = -500.580883161 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -- -19.14341 -19.14341 -10.27084 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18921 -10.18902 -10.18417 Alpha occ. eigenvalues -- -10.18334 -1.06213 -0.97497 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74898 -0.74083 -0.63563 -0.60866 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52567 -0.49640 -0.49606 -0.47689 Alpha occ. eigenvalues -- -0.46104 -0.43033 -0.42454 -0.41245 -0.39978 Alpha occ. eigenvalues -- -0.38817 -0.38000 -0.37525 -0.34913 -0.34164 Alpha occ. eigenvalues -- -0.31703 -0.30652 -0.30442 -0.26326 -0.25403 Alpha occ. eigenvalues -- -0.23235 Alpha virt. eigenvalues -- 0.01468 0.07639 0.09035 0.11844 0.12077 Alpha virt. eigenvalues -- 0.13778 0.13863 0.14086 0.15927 0.16032 Alpha virt. eigenvalues -- 0.16431 0.18113 0.18331 0.19331 0.20293 Alpha virt. eigenvalues -- 0.20967 0.22028 0.22515 0.23252 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28705 0.30589 0.34317 0.40802 Alpha virt. eigenvalues -- 0.41241 0.48272 0.50675 0.52664 0.53342 Alpha virt. eigenvalues -- 0.53511 0.56045 0.56511 0.58060 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61546 0.63617 0.64232 0.65557 Alpha virt. eigenvalues -- 0.68553 0.68664 0.70677 0.73107 0.74867 Alpha virt. eigenvalues -- 0.79250 0.80391 0.81909 0.82142 0.84062 Alpha virt. eigenvalues -- 0.84230 0.85033 0.85248 0.85973 0.86771 Alpha virt. eigenvalues -- 0.88533 0.89105 0.90073 0.91519 0.93324 Alpha virt. eigenvalues -- 0.94717 0.95287 0.97205 0.98272 1.01667 Alpha virt. eigenvalues -- 1.06267 1.10863 1.11564 1.14425 1.17304 Alpha virt. eigenvalues -- 1.19073 1.21368 1.26268 1.28326 1.30325 Alpha virt. eigenvalues -- 1.39400 1.39412 1.47837 1.49006 1.50907 Alpha virt. eigenvalues -- 1.58492 1.62197 1.64351 1.68466 1.70449 Alpha virt. eigenvalues -- 1.70814 1.71068 1.74884 1.75290 1.76006 Alpha virt. eigenvalues -- 1.80422 1.82676 1.83050 1.86329 1.86749 Alpha virt. eigenvalues -- 1.92176 1.95441 1.96234 1.96547 1.98437 Alpha virt. eigenvalues -- 2.02636 2.03306 2.05960 2.06032 2.10103 Alpha virt. eigenvalues -- 2.10362 2.13483 2.20944 2.21951 2.22758 Alpha virt. eigenvalues -- 2.24036 2.27063 2.28975 2.30037 2.36046 Alpha virt. eigenvalues -- 2.39337 2.40484 2.43587 2.43839 2.46783 Alpha virt. eigenvalues -- 2.47801 2.54199 2.59407 2.61405 2.65754 Alpha virt. eigenvalues -- 2.66278 2.69368 2.69570 2.70079 2.74804 Alpha virt. eigenvalues -- 2.77566 2.84213 2.86888 2.89192 2.92692 Alpha virt. eigenvalues -- 2.97424 3.13483 4.00047 4.17344 4.18038 Alpha virt. eigenvalues -- 4.26847 4.30004 4.42923 4.43134 4.56418 Alpha virt. eigenvalues -- 4.56631 4.71887 4.98220 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14341 -19.14341 -10.27084 -10.23984 -10.23966 1 1 C 1S 0.00000 0.00003 0.99308 0.00008 0.00000 2 2S 0.00002 0.00033 0.04860 -0.00070 0.00000 3 2PX 0.00001 0.00017 0.00070 -0.00006 0.00000 4 2PY 0.00041 -0.00002 0.00000 0.00000 0.00018 5 2PZ -0.00001 -0.00021 -0.00055 -0.00008 0.00000 6 3S -0.00014 -0.00294 -0.01440 0.00286 0.00000 7 3PX -0.00003 -0.00057 -0.00115 0.00175 0.00000 8 3PY -0.00110 0.00005 0.00000 0.00000 0.00002 9 3PZ 0.00004 0.00078 0.00023 -0.00023 0.00000 10 4XX 0.00001 0.00012 -0.00870 0.00004 0.00000 11 4YY 0.00002 0.00041 -0.00876 -0.00007 0.00000 12 4ZZ 0.00001 0.00013 -0.00873 -0.00012 0.00000 13 4XY 0.00014 -0.00001 0.00000 0.00000 0.00001 14 4XZ 0.00000 -0.00009 0.00003 -0.00019 0.00000 15 4YZ -0.00018 0.00001 0.00000 0.00000 0.00002 16 2 C 1S -0.00001 0.00000 -0.00021 0.70209 0.70273 17 2S -0.00008 0.00014 -0.00042 0.03505 0.03644 18 2PX 0.00023 -0.00021 0.00001 -0.00037 -0.00025 19 2PY 0.00009 -0.00010 -0.00015 0.00010 -0.00003 20 2PZ -0.00010 0.00007 -0.00003 0.00039 0.00046 21 3S 0.00149 -0.00119 0.00126 -0.01063 -0.02556 22 3PX -0.00129 0.00078 -0.00063 -0.00022 0.00000 23 3PY -0.00025 0.00039 0.00049 0.00073 -0.00484 24 3PZ 0.00039 -0.00007 0.00087 -0.00158 -0.00468 25 4XX -0.00019 0.00014 0.00008 -0.00613 -0.00585 26 4YY -0.00010 0.00002 -0.00008 -0.00639 -0.00577 27 4ZZ -0.00005 0.00003 -0.00008 -0.00607 -0.00569 28 4XY -0.00006 0.00008 -0.00004 0.00005 -0.00001 29 4XZ 0.00006 -0.00005 -0.00013 -0.00006 -0.00004 30 4YZ 0.00002 -0.00004 0.00001 0.00012 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00021 0.70237 -0.70245 32 2S 0.00009 0.00013 -0.00042 0.03507 -0.03643 33 2PX -0.00025 -0.00019 0.00001 -0.00037 0.00025 34 2PY 0.00009 0.00009 0.00015 -0.00010 -0.00003 35 2PZ 0.00010 0.00006 -0.00003 0.00039 -0.00046 36 3S -0.00159 -0.00104 0.00126 -0.01064 0.02555 37 3PX 0.00135 0.00065 -0.00063 -0.00022 0.00000 38 3PY -0.00029 -0.00037 -0.00049 -0.00072 -0.00484 39 3PZ -0.00040 -0.00004 0.00087 -0.00158 0.00468 40 4XX 0.00020 0.00013 0.00008 -0.00613 0.00585 41 4YY 0.00010 0.00001 -0.00008 -0.00639 0.00577 42 4ZZ 0.00005 0.00002 -0.00008 -0.00607 0.00569 43 4XY -0.00007 -0.00007 0.00004 -0.00005 -0.00001 44 4XZ -0.00006 -0.00005 -0.00013 -0.00006 0.00004 45 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 46 4 H 1S 0.00001 0.00015 -0.00003 -0.00020 0.00000 47 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 48 5 H 1S -0.00007 0.00009 0.00005 -0.00019 0.00013 49 2S 0.00001 0.00010 0.00024 0.00150 0.00098 50 6 H 1S 0.00008 0.00008 0.00005 -0.00019 -0.00013 51 2S 0.00000 0.00010 0.00024 0.00151 -0.00098 52 7 H 1S 0.00001 0.00018 -0.00020 0.00000 0.00000 53 2S 0.00001 0.00011 0.00232 0.00037 0.00000 54 8 O 1S 0.73438 0.66796 -0.00010 -0.00007 0.00018 55 2S 0.01899 0.01733 -0.00015 -0.00012 0.00066 56 2PX 0.00025 0.00023 0.00009 -0.00008 0.00006 57 2PY -0.00059 -0.00051 0.00002 0.00000 -0.00002 58 2PZ 0.00008 0.00009 -0.00005 0.00006 0.00001 59 3S 0.00973 0.00882 0.00201 0.00122 -0.00547 60 3PX 0.00037 0.00017 -0.00064 0.00060 -0.00151 61 3PY -0.00023 -0.00039 -0.00003 0.00034 0.00063 62 3PZ -0.00008 -0.00006 0.00033 -0.00035 0.00000 63 4XX -0.00609 -0.00552 -0.00025 -0.00036 0.00055 64 4YY -0.00608 -0.00560 -0.00052 -0.00004 0.00048 65 4ZZ -0.00607 -0.00551 -0.00010 -0.00017 0.00041 66 4XY -0.00001 0.00001 -0.00015 0.00008 -0.00009 67 4XZ 0.00000 0.00004 0.00016 0.00020 -0.00026 68 4YZ 0.00003 0.00002 0.00023 0.00000 0.00009 69 9 O 1S -0.66795 0.73438 -0.00010 -0.00007 -0.00018 70 2S -0.01726 0.01905 -0.00015 -0.00012 -0.00066 71 2PX -0.00023 0.00025 0.00009 -0.00008 -0.00006 72 2PY -0.00054 0.00057 -0.00002 0.00000 -0.00002 73 2PZ -0.00007 0.00009 -0.00005 0.00006 -0.00001 74 3S -0.00885 0.00970 0.00201 0.00122 0.00548 75 3PX -0.00035 0.00020 -0.00064 0.00060 0.00151 76 3PY -0.00019 0.00041 0.00003 -0.00034 0.00063 77 3PZ 0.00007 -0.00007 0.00033 -0.00035 0.00000 78 4XX 0.00555 -0.00607 -0.00025 -0.00036 -0.00055 79 4YY 0.00553 -0.00615 -0.00052 -0.00004 -0.00048 80 4ZZ 0.00552 -0.00606 -0.00010 -0.00017 -0.00041 81 4XY -0.00001 -0.00001 0.00015 -0.00008 -0.00009 82 4XZ 0.00000 0.00004 0.00016 0.00020 0.00026 83 4YZ 0.00003 -0.00002 -0.00023 0.00000 0.00009 84 10 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 85 2S 0.00006 0.00006 0.00020 -0.00023 0.00047 86 2PX -0.00005 -0.00005 0.00003 0.00007 0.00021 87 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 88 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 89 3S 0.00013 -0.00004 -0.00135 0.00343 -0.00606 90 3PX 0.00024 0.00032 0.00021 -0.00181 0.00276 91 3PY 0.00003 0.00016 0.00074 -0.00048 0.00162 92 3PZ -0.00009 -0.00024 -0.00046 -0.00055 0.00019 93 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 94 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 95 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 96 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00008 97 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 98 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 99 11 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 100 2S -0.00003 -0.00006 -0.00021 0.00004 -0.00002 101 12 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 102 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00058 103 2PX -0.00004 -0.00002 0.00006 0.00001 0.00004 104 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 105 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 106 3S -0.00016 0.00025 0.00100 -0.00004 -0.00294 107 3PX 0.00003 -0.00003 -0.00004 0.00002 0.00005 108 3PY 0.00006 -0.00007 0.00010 -0.00043 0.00226 109 3PZ 0.00003 -0.00019 -0.00052 -0.00039 0.00102 110 4XX 0.00004 -0.00001 -0.00011 -0.00009 0.00016 111 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 112 4ZZ 0.00003 0.00000 -0.00002 -0.00008 0.00015 113 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 114 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 115 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 116 13 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 117 2S 0.00001 0.00009 0.00000 0.00027 -0.00062 118 14 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 119 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 120 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00004 121 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 122 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 123 3S 0.00018 0.00023 0.00100 -0.00004 0.00294 124 3PX -0.00003 -0.00003 -0.00004 0.00002 -0.00005 125 3PY 0.00007 0.00006 -0.00010 0.00043 0.00226 126 3PZ -0.00005 -0.00019 -0.00052 -0.00039 -0.00102 127 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 128 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 129 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 130 4XY -0.00002 0.00001 0.00001 -0.00006 -0.00009 131 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 132 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 133 15 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 134 2S -0.00001 0.00009 0.00000 0.00027 0.00062 135 16 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 136 2S -0.00006 0.00007 0.00020 -0.00023 -0.00047 137 2PX 0.00005 -0.00005 0.00003 0.00007 -0.00021 138 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 139 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 140 3S -0.00014 -0.00003 -0.00135 0.00342 0.00606 141 3PX -0.00021 0.00034 0.00021 -0.00181 -0.00276 142 3PY 0.00002 -0.00016 -0.00074 0.00048 0.00162 143 3PZ 0.00007 -0.00025 -0.00046 -0.00055 -0.00019 144 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 145 4YY -0.00003 0.00001 0.00002 -0.00012 -0.00021 146 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 147 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00008 148 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 149 4YZ 0.00000 0.00000 -0.00003 0.00003 0.00002 150 17 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 151 2S 0.00003 -0.00006 -0.00021 0.00004 0.00002 152 18 C 1S -0.00002 0.00002 -0.00001 -0.00007 -0.00007 153 2S -0.00010 0.00010 -0.00005 -0.00016 -0.00019 154 2PX 0.00003 -0.00003 0.00000 0.00010 0.00014 155 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 156 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 157 3S 0.00064 -0.00051 0.00020 0.00045 0.00043 158 3PX -0.00042 0.00028 -0.00024 -0.00041 -0.00083 159 3PY 0.00008 0.00007 0.00011 -0.00009 -0.00040 160 3PZ -0.00012 0.00002 -0.00002 -0.00040 -0.00080 161 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 162 4YY -0.00003 0.00004 -0.00002 -0.00005 -0.00008 163 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 164 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00003 165 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00005 166 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 167 19 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00010 168 2S -0.00004 0.00004 0.00000 -0.00036 -0.00049 169 20 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 170 2S 0.00013 -0.00006 0.00009 0.00041 0.00059 171 21 C 1S 0.00002 0.00002 -0.00001 -0.00007 0.00007 172 2S 0.00011 0.00009 -0.00005 -0.00016 0.00019 173 2PX -0.00003 -0.00003 0.00000 0.00010 -0.00014 174 2PY 0.00001 -0.00002 0.00002 0.00002 0.00004 175 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 176 3S -0.00068 -0.00045 0.00020 0.00045 -0.00043 177 3PX 0.00044 0.00024 -0.00024 -0.00041 0.00083 178 3PY 0.00008 -0.00008 -0.00011 0.00009 -0.00040 179 3PZ 0.00012 0.00001 -0.00002 -0.00040 0.00080 180 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 181 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 182 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 183 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00003 184 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 185 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 186 22 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0.00528 69 9 O 1S 1.99239 70 2S 0.89556 71 2PX 0.87845 72 2PY 0.95676 73 2PZ 1.06443 74 3S 1.03008 75 3PX 0.48959 76 3PY 0.57319 77 3PZ 0.63252 78 4XX 0.00534 79 4YY -0.00317 80 4ZZ -0.01075 81 4XY 0.00716 82 4XZ 0.00326 83 4YZ 0.00528 84 10 C 1S 1.99290 85 2S 0.68081 86 2PX 0.68400 87 2PY 0.71667 88 2PZ 0.69128 89 3S 0.59244 90 3PX 0.22896 91 3PY 0.29889 92 3PZ 0.23423 93 4XX -0.00589 94 4YY 0.01072 95 4ZZ -0.00382 96 4XY 0.00558 97 4XZ 0.01063 98 4YZ 0.00660 99 11 H 1S 0.52996 100 2S 0.33853 101 12 C 1S 1.99212 102 2S 0.70566 103 2PX 0.57329 104 2PY 0.76832 105 2PZ 0.71970 106 3S 0.52813 107 3PX 0.42030 108 3PY 0.19152 109 3PZ 0.20698 110 4XX -0.02410 111 4YY 0.00406 112 4ZZ 0.00630 113 4XY 0.00568 114 4XZ 0.00254 115 4YZ 0.01465 116 13 H 1S 0.53337 117 2S 0.33321 118 14 C 1S 1.99212 119 2S 0.70566 120 2PX 0.57329 121 2PY 0.76832 122 2PZ 0.71970 123 3S 0.52813 124 3PX 0.42030 125 3PY 0.19152 126 3PZ 0.20697 127 4XX -0.02410 128 4YY 0.00406 129 4ZZ 0.00630 130 4XY 0.00568 131 4XZ 0.00254 132 4YZ 0.01465 133 15 H 1S 0.53336 134 2S 0.33321 135 16 C 1S 1.99290 136 2S 0.68081 137 2PX 0.68400 138 2PY 0.71667 139 2PZ 0.69128 140 3S 0.59244 141 3PX 0.22896 142 3PY 0.29889 143 3PZ 0.23423 144 4XX -0.00589 145 4YY 0.01072 146 4ZZ -0.00382 147 4XY 0.00558 148 4XZ 0.01063 149 4YZ 0.00660 150 17 H 1S 0.52996 151 2S 0.33853 152 18 C 1S 1.99223 153 2S 0.67954 154 2PX 0.69435 155 2PY 0.68501 156 2PZ 0.71115 157 3S 0.59790 158 3PX 0.29533 159 3PY 0.27089 160 3PZ 0.32290 161 4XX 0.00116 162 4YY -0.00241 163 4ZZ 0.00518 164 4XY 0.00706 165 4XZ 0.00730 166 4YZ 0.00693 167 19 H 1S 0.52933 168 2S 0.33566 169 20 H 1S 0.52799 170 2S 0.32798 171 21 C 1S 1.99223 172 2S 0.67954 173 2PX 0.69435 174 2PY 0.68501 175 2PZ 0.71115 176 3S 0.59790 177 3PX 0.29533 178 3PY 0.27089 179 3PZ 0.32290 180 4XX 0.00116 181 4YY -0.00241 182 4ZZ 0.00518 183 4XY 0.00706 184 4XZ 0.00730 185 4YZ 0.00693 186 22 H 1S 0.52933 187 2S 0.33566 188 23 H 1S 0.52799 189 2S 0.32798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.665307 -0.054727 -0.054726 0.353232 0.006333 0.006333 2 C -0.054727 4.900526 0.324457 0.000799 0.365956 -0.032272 3 C -0.054726 0.324457 4.900525 0.000799 -0.032272 0.365957 4 H 0.353232 0.000799 0.000799 0.656669 -0.000473 -0.000473 5 H 0.006333 0.365956 -0.032272 -0.000473 0.615915 -0.004916 6 H 0.006333 -0.032272 0.365957 -0.000473 -0.004916 0.615914 7 H 0.363572 0.003482 0.003482 -0.057968 0.000141 0.000141 8 O 0.254463 -0.036062 0.239086 -0.049023 0.002221 -0.043017 9 O 0.254462 0.239086 -0.036061 -0.049023 -0.043017 0.002221 10 C -0.000416 -0.047066 0.340551 0.002862 0.002811 -0.057090 11 H -0.000357 0.005010 -0.035641 0.000105 -0.000146 -0.003872 12 C -0.000393 -0.027334 -0.026576 0.001985 0.000678 0.005474 13 H -0.000154 0.000099 0.002319 0.000413 0.000017 -0.000168 14 C -0.000393 -0.026576 -0.027334 0.001984 0.005474 0.000678 15 H -0.000154 0.002319 0.000099 0.000413 -0.000168 0.000017 16 C -0.000415 0.340552 -0.047065 0.002862 -0.057090 0.002811 17 H -0.000357 -0.035641 0.005010 0.000105 -0.003872 -0.000146 18 C -0.000066 -0.036217 -0.015272 -0.000108 0.000322 0.000282 19 H -0.000004 -0.004648 0.001406 -0.000003 0.005115 -0.000351 20 H 0.000002 0.003855 0.000212 0.000002 -0.000217 0.000020 21 C -0.000066 -0.015272 -0.036217 -0.000108 0.000282 0.000321 22 H -0.000004 0.001406 -0.004648 -0.000003 -0.000351 0.005115 23 H 0.000002 0.000212 0.003855 0.000002 0.000020 -0.000217 7 8 9 10 11 12 1 C 0.363572 0.254463 0.254462 -0.000416 -0.000357 -0.000393 2 C 0.003482 -0.036062 0.239086 -0.047066 0.005010 -0.027334 3 C 0.003482 0.239086 -0.036061 0.340551 -0.035641 -0.026576 4 H -0.057968 -0.049023 -0.049023 0.002862 0.000105 0.001985 5 H 0.000141 0.002221 -0.043017 0.002811 -0.000146 0.000678 6 H 0.000141 -0.043017 0.002221 -0.057090 -0.003872 0.005474 7 H 0.608351 -0.033395 -0.033395 -0.000392 -0.000002 0.000430 8 O -0.033395 8.276417 -0.048470 -0.050774 0.000559 0.005840 9 O -0.033395 -0.048470 8.276420 0.000026 -0.000059 -0.001078 10 C -0.000392 -0.050774 0.000026 5.078516 0.369027 0.358566 11 H -0.000002 0.000559 -0.000059 0.369027 0.605003 -0.036214 12 C 0.000430 0.005840 -0.001078 0.358566 -0.036214 4.947434 13 H -0.000003 0.000196 -0.000030 -0.044150 -0.005897 0.369097 14 C 0.000430 -0.001078 0.005841 -0.042518 0.005949 0.660129 15 H -0.000003 -0.000030 0.000196 0.005174 -0.000128 -0.046760 16 C -0.000392 0.000027 -0.050775 0.006104 0.000120 -0.042518 17 H -0.000002 -0.000059 0.000559 0.000120 0.000002 0.005949 18 C 0.000013 0.000216 0.002981 -0.043318 0.005141 -0.031482 19 H 0.000000 0.000001 0.000057 0.001163 -0.000145 0.000989 20 H 0.000000 0.000001 -0.000063 0.001584 -0.000131 0.002186 21 C 0.000013 0.002981 0.000216 0.324297 -0.035480 -0.031748 22 H 0.000000 0.000057 0.000001 -0.035467 -0.001910 0.005331 23 H 0.000000 -0.000063 0.000001 -0.025619 -0.002446 -0.004828 13 14 15 16 17 18 1 C -0.000154 -0.000393 -0.000154 -0.000415 -0.000357 -0.000066 2 C 0.000099 -0.026576 0.002319 0.340552 -0.035641 -0.036217 3 C 0.002319 -0.027334 0.000099 -0.047065 0.005010 -0.015272 4 H 0.000413 0.001984 0.000413 0.002862 0.000105 -0.000108 5 H 0.000017 0.005474 -0.000168 -0.057090 -0.003872 0.000322 6 H -0.000168 0.000678 0.000017 0.002811 -0.000146 0.000282 7 H -0.000003 0.000430 -0.000003 -0.000392 -0.000002 0.000013 8 O 0.000196 -0.001078 -0.000030 0.000027 -0.000059 0.000216 9 O -0.000030 0.005841 0.000196 -0.050775 0.000559 0.002981 10 C -0.044150 -0.042518 0.005174 0.006104 0.000120 -0.043318 11 H -0.005897 0.005949 -0.000128 0.000120 0.000002 0.005141 12 C 0.369097 0.660129 -0.046760 -0.042518 0.005949 -0.031482 13 H 0.589152 -0.046760 -0.006060 0.005174 -0.000128 -0.000074 14 C -0.046760 4.947433 0.369096 0.358565 -0.036214 -0.031748 15 H -0.006060 0.369096 0.589152 -0.044150 -0.005897 0.003128 16 C 0.005174 0.358565 -0.044150 5.078516 0.369027 0.324298 17 H -0.000128 -0.036214 -0.005897 0.369027 0.605003 -0.035480 18 C -0.000074 -0.031748 0.003128 0.324298 -0.035480 5.119548 19 H 0.000019 0.005331 -0.000189 -0.035467 -0.001910 0.360644 20 H -0.000019 -0.004828 0.000595 -0.025619 -0.002446 0.365785 21 C 0.003128 -0.031482 -0.000074 -0.043318 0.005141 0.350678 22 H -0.000189 0.000989 0.000019 0.001163 -0.000145 -0.033266 23 H 0.000595 0.002186 -0.000019 0.001584 -0.000131 -0.031498 19 20 21 22 23 1 C -0.000004 0.000002 -0.000066 -0.000004 0.000002 2 C -0.004648 0.003855 -0.015272 0.001406 0.000212 3 C 0.001406 0.000212 -0.036217 -0.004648 0.003855 4 H -0.000003 0.000002 -0.000108 -0.000003 0.000002 5 H 0.005115 -0.000217 0.000282 -0.000351 0.000020 6 H -0.000351 0.000020 0.000321 0.005115 -0.000217 7 H 0.000000 0.000000 0.000013 0.000000 0.000000 8 O 0.000001 0.000001 0.002981 0.000057 -0.000063 9 O 0.000057 -0.000063 0.000216 0.000001 0.000001 10 C 0.001163 0.001584 0.324297 -0.035467 -0.025619 11 H -0.000145 -0.000131 -0.035480 -0.001910 -0.002446 12 C 0.000989 0.002186 -0.031748 0.005331 -0.004828 13 H 0.000019 -0.000019 0.003128 -0.000189 0.000595 14 C 0.005331 -0.004828 -0.031482 0.000989 0.002186 15 H -0.000189 0.000595 -0.000074 0.000019 -0.000019 16 C -0.035467 -0.025619 -0.043318 0.001163 0.001584 17 H -0.001910 -0.002446 0.005141 -0.000145 -0.000131 18 C 0.360644 0.365785 0.350678 -0.033266 -0.031498 19 H 0.608048 -0.037340 -0.033266 -0.008949 0.004490 20 H -0.037340 0.590314 -0.031498 0.004490 -0.010913 21 C -0.033266 -0.031498 5.119549 0.360644 0.365785 22 H -0.008949 0.004490 0.360644 0.608048 -0.037340 23 H 0.004490 -0.010913 0.365785 -0.037340 0.590314 Mulliken charges: 1 1 C 0.208525 2 C 0.128056 3 C 0.128056 4 H 0.134951 5 H 0.137238 6 H 0.137238 7 H 0.145496 8 O -0.520095 9 O -0.520096 10 C -0.143994 11 H 0.131512 12 C -0.115159 13 H 0.133423 14 C -0.115155 15 H 0.133423 16 C -0.143993 17 H 0.131512 18 C -0.274508 19 H 0.135012 20 H 0.144028 21 C -0.274508 22 H 0.135012 23 H 0.144027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.488973 2 C 0.265294 3 C 0.265294 8 O -0.520095 9 O -0.520096 10 C -0.012482 12 C 0.018264 14 C 0.018267 16 C -0.012481 18 C 0.004531 21 C 0.004531 Electronic spatial extent (au): = 1341.9666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7048 Y= 0.0000 Z= 0.1956 Tot= 1.7159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1398 YY= -66.7182 ZZ= -62.0006 XY= 0.0000 XZ= -2.0649 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1869 YY= -1.7653 ZZ= 2.9522 XY= 0.0000 XZ= -2.0649 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.8263 YYY= -0.0001 ZZZ= -1.9695 XYY= 6.9990 XXY= -0.0002 XXZ= 3.5847 XZZ= -5.4041 YZZ= 0.0001 YYZ= 1.8700 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.1738 YYYY= -449.9129 ZZZZ= -349.9175 XXXY= 0.0003 XXXZ= -5.3085 YYYX= -0.0004 YYYZ= -0.0003 ZZZX= 2.1541 ZZZY= 0.0001 XXYY= -251.5213 XXZZ= -221.4173 YYZZ= -127.8584 XXYZ= 0.0001 YYXZ= 1.2659 ZZXY= 0.0000 N-N= 6.733248643609D+02 E-N=-2.511865849524D+03 KE= 4.957985543844D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143415 29.027001 2 O -19.143411 29.026838 3 O -10.270836 15.889647 4 O -10.239836 15.887613 5 O -10.239657 15.895888 6 O -10.194632 15.894948 7 O -10.194604 15.886115 8 O -10.189208 15.882905 9 O -10.189017 15.889561 10 O -10.184170 15.875328 11 O -10.183335 15.888556 12 O -1.062127 2.255852 13 O -0.974966 2.721630 14 O -0.862049 1.367207 15 O -0.749313 1.502920 16 O -0.748980 1.587997 17 O -0.740834 1.500611 18 O -0.635631 1.702705 19 O -0.608664 1.633324 20 O -0.593041 1.371618 21 O -0.591980 1.505073 22 O -0.525670 0.966304 23 O -0.496404 1.162403 24 O -0.496063 1.535563 25 O -0.476890 1.403835 26 O -0.461040 1.154455 27 O -0.430328 1.515953 28 O -0.424543 1.175999 29 O -0.412449 1.269275 30 O -0.399778 1.304863 31 O -0.388173 1.491195 32 O -0.379998 1.268910 33 O -0.375252 1.496564 34 O -0.349126 1.575329 35 O -0.341643 1.545979 36 O -0.317033 2.238123 37 O -0.306517 1.453951 38 O -0.304421 1.567246 39 O -0.263259 1.625335 40 O -0.254034 2.189119 41 O -0.232349 1.765540 42 V 0.014677 1.386286 43 V 0.076395 0.914493 44 V 0.090351 1.350499 45 V 0.118439 0.915295 46 V 0.120770 1.821526 47 V 0.137780 1.089357 48 V 0.138630 1.095893 49 V 0.140857 1.171742 50 V 0.159269 1.440609 51 V 0.160325 1.267798 52 V 0.164306 1.639911 53 V 0.181128 1.309295 54 V 0.183306 1.196215 55 V 0.193306 1.293943 56 V 0.202929 1.870035 57 V 0.209666 1.605317 58 V 0.220284 1.616447 59 V 0.225150 1.276219 60 V 0.232523 2.126728 61 V 0.239156 1.404251 62 V 0.253660 1.723326 63 V 0.287049 2.018223 64 V 0.305889 2.091328 65 V 0.343175 1.933499 66 V 0.408019 2.416430 67 V 0.412411 1.911450 68 V 0.482724 1.607369 69 V 0.506754 2.121704 70 V 0.526644 1.947057 71 V 0.533422 1.863125 72 V 0.535114 2.535274 73 V 0.560445 2.154904 74 V 0.565106 2.154481 75 V 0.580601 1.929074 76 V 0.598597 2.466240 77 V 0.604597 2.212291 78 V 0.615456 2.524661 79 V 0.636169 2.136172 80 V 0.642319 2.751990 81 V 0.655570 2.566377 82 V 0.685534 2.595569 83 V 0.686638 2.198793 84 V 0.706766 2.311126 85 V 0.731073 2.093493 86 V 0.748671 2.238979 87 V 0.792503 2.422576 88 V 0.803910 2.457683 89 V 0.819091 2.390771 90 V 0.821415 2.793030 91 V 0.840620 2.596857 92 V 0.842300 2.616371 93 V 0.850326 2.702575 94 V 0.852483 2.618492 95 V 0.859725 2.394226 96 V 0.867709 2.727282 97 V 0.885334 2.434869 98 V 0.891045 2.855256 99 V 0.900734 2.621217 100 V 0.915191 2.574273 101 V 0.933237 2.635403 102 V 0.947170 2.713527 103 V 0.952869 2.742771 104 V 0.972049 2.645169 105 V 0.982719 2.469607 106 V 1.016675 2.588735 107 V 1.062674 2.432685 108 V 1.108634 2.952187 109 V 1.115639 2.581765 110 V 1.144253 2.618578 111 V 1.173038 2.461306 112 V 1.190731 2.701445 113 V 1.213677 2.297643 114 V 1.262684 2.376025 115 V 1.283259 2.652858 116 V 1.303248 2.448381 117 V 1.393998 2.986886 118 V 1.394119 2.855711 119 V 1.478375 2.625369 120 V 1.490057 2.640731 121 V 1.509070 2.692683 122 V 1.584923 2.838606 123 V 1.621972 2.816997 124 V 1.643510 2.806449 125 V 1.684663 2.915510 126 V 1.704492 2.921809 127 V 1.708140 3.022765 128 V 1.710684 3.001155 129 V 1.748837 3.081481 130 V 1.752901 3.012238 131 V 1.760061 3.011686 132 V 1.804225 3.119409 133 V 1.826765 3.127542 134 V 1.830498 3.007645 135 V 1.863289 3.133308 136 V 1.867492 3.529118 137 V 1.921763 3.403323 138 V 1.954412 3.383144 139 V 1.962342 3.270931 140 V 1.965468 3.699329 141 V 1.984367 3.633590 142 V 2.026361 3.627955 143 V 2.033059 3.576830 144 V 2.059603 3.697405 145 V 2.060320 3.434562 146 V 2.101028 3.471343 147 V 2.103615 3.448335 148 V 2.134826 3.675249 149 V 2.209436 3.850223 150 V 2.219515 3.607741 151 V 2.227575 3.692501 152 V 2.240359 3.930815 153 V 2.270631 3.665476 154 V 2.289747 3.602986 155 V 2.300373 3.684868 156 V 2.360457 3.795216 157 V 2.393372 3.830285 158 V 2.404845 3.767167 159 V 2.435869 3.868702 160 V 2.438387 3.879683 161 V 2.467826 3.905145 162 V 2.478009 3.933625 163 V 2.541987 4.019400 164 V 2.594072 4.087220 165 V 2.614047 4.249933 166 V 2.657537 4.208832 167 V 2.662776 4.128856 168 V 2.693675 4.168534 169 V 2.695698 4.199935 170 V 2.700792 4.188592 171 V 2.748037 4.371881 172 V 2.775661 4.305770 173 V 2.842128 4.449064 174 V 2.868875 4.656513 175 V 2.891924 4.604283 176 V 2.926920 4.639978 177 V 2.974240 4.520292 178 V 3.134834 5.057178 179 V 4.000474 10.710776 180 V 4.173436 10.586960 181 V 4.180379 10.209346 182 V 4.268467 10.215629 183 V 4.300039 10.339266 184 V 4.429231 10.538539 185 V 4.431343 10.745127 186 V 4.564182 10.571493 187 V 4.566306 10.657650 188 V 4.718871 11.135365 189 V 4.982199 11.914267 Total kinetic energy from orbitals= 4.957985543844D+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 0.020035024 0.000023644 -0.023109969 2 6 -0.013446424 -0.006349838 0.003677168 3 6 -0.013450776 0.006335171 0.003687335 4 1 -0.007804212 -0.000001079 -0.001887756 5 1 0.006683602 0.005531375 0.005089477 6 1 0.006686939 -0.005534841 0.005081037 7 1 0.001971508 -0.000005758 0.008355437 8 8 -0.002145583 -0.012205202 0.005522059 9 8 -0.002152874 0.012195843 0.005540363 10 6 0.001072569 0.001553189 -0.004350633 11 1 -0.000214233 -0.008751607 -0.001319973 12 6 -0.000528621 -0.002987461 -0.006787977 13 1 -0.000484983 -0.000155619 0.007337123 14 6 -0.000530220 0.002996984 -0.006782155 15 1 -0.000485099 0.000144576 0.007336690 16 6 0.001072739 -0.001545556 -0.004353086 17 1 -0.000219778 0.008753754 -0.001306148 18 6 0.008720327 -0.008352993 -0.000732969 19 1 -0.001648331 0.000832767 0.002921405 20 1 -0.005099682 0.001277747 -0.003058060 21 6 0.008714929 0.008359567 -0.000719339 22 1 -0.001647732 -0.000838409 0.002920204 23 1 -0.005099089 -0.001276253 -0.003060234 ------------------------------------------------------------------- Cartesian Forces: Max 0.023109969 RMS 0.006510252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014187487 RMS 0.002982053 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04522 0.04906 0.04912 Eigenvalues --- 0.04916 0.05036 0.05514 0.06867 0.07305 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08526 0.08780 0.09458 0.10152 0.10228 Eigenvalues --- 0.11378 0.11856 0.12319 0.16000 0.16000 Eigenvalues --- 0.16729 0.18436 0.20530 0.23540 0.24177 Eigenvalues --- 0.25528 0.25753 0.27097 0.27425 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33380 0.33380 0.33714 Eigenvalues --- 0.33804 0.35839 0.36012 0.36214 0.36214 Eigenvalues --- 0.38974 0.39092 0.50960 RFO step: Lambda=-7.61629075D-03 EMin= 3.63877783D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03099162 RMS(Int)= 0.00077341 Iteration 2 RMS(Cart)= 0.00073591 RMS(Int)= 0.00031034 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07816 -0.00342 0.00000 -0.00992 -0.00992 2.06824 R2 2.07663 -0.00399 0.00000 -0.01155 -0.01155 2.06507 R3 2.72172 -0.01419 0.00000 -0.03471 -0.03456 2.68716 R4 2.72172 -0.01419 0.00000 -0.03471 -0.03456 2.68716 R5 2.94539 -0.00414 0.00000 -0.01626 -0.01611 2.92929 R6 2.09027 -0.00680 0.00000 -0.02012 -0.02012 2.07014 R7 2.72882 -0.00613 0.00000 -0.01557 -0.01561 2.71321 R8 2.93529 -0.00287 0.00000 -0.01035 -0.01024 2.92505 R9 2.09026 -0.00680 0.00000 -0.02012 -0.02012 2.07014 R10 2.72882 -0.00613 0.00000 -0.01556 -0.01561 2.71320 R11 2.93529 -0.00287 0.00000 -0.01035 -0.01024 2.92505 R12 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 R13 2.86170 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R14 2.93760 0.00090 0.00000 0.00458 0.00457 2.94218 R15 2.03748 0.00583 0.00000 0.01578 0.01578 2.05325 R16 2.53479 -0.00474 0.00000 -0.00999 -0.01032 2.52447 R17 2.03748 0.00583 0.00000 0.01577 0.01577 2.05325 R18 2.86170 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R19 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 R20 2.93760 0.00090 0.00000 0.00458 0.00457 2.94217 R21 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R22 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R23 2.92256 0.00294 0.00000 0.01419 0.01418 2.93674 R24 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R25 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 A1 2.02526 -0.00736 0.00000 -0.07075 -0.07073 1.95453 A2 1.91520 0.00085 0.00000 0.00917 0.00888 1.92408 A3 1.91520 0.00085 0.00000 0.00917 0.00887 1.92407 A4 1.87267 0.00099 0.00000 0.01702 0.01635 1.88902 A5 1.87267 0.00099 0.00000 0.01702 0.01635 1.88902 A6 1.85485 0.00470 0.00000 0.02655 0.02624 1.88109 A7 1.99398 -0.00026 0.00000 -0.02956 -0.03086 1.96312 A8 1.83207 -0.00146 0.00000 0.00230 0.00206 1.83413 A9 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A10 1.81315 0.00200 0.00000 0.04189 0.04266 1.85581 A11 1.95526 -0.00289 0.00000 -0.03933 -0.04076 1.91451 A12 1.94960 0.00284 0.00000 0.03565 0.03556 1.98516 A13 1.99398 -0.00026 0.00000 -0.02956 -0.03086 1.96312 A14 1.83207 -0.00146 0.00000 0.00230 0.00206 1.83413 A15 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A16 1.81315 0.00200 0.00000 0.04189 0.04266 1.85581 A17 1.95526 -0.00289 0.00000 -0.03933 -0.04076 1.91450 A18 1.94960 0.00284 0.00000 0.03566 0.03556 1.98517 A19 1.90045 -0.00080 0.00000 -0.01096 -0.01072 1.88973 A20 1.90045 -0.00080 0.00000 -0.01095 -0.01072 1.88973 A21 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91469 A22 1.90148 -0.00122 0.00000 0.00059 0.00065 1.90213 A23 1.85009 0.00148 0.00000 0.00712 0.00701 1.85710 A24 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A25 1.94968 -0.00169 0.00000 -0.01083 -0.01081 1.93888 A26 1.87245 0.00145 0.00000 0.01383 0.01384 1.88629 A27 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A28 2.00110 -0.00009 0.00000 -0.00594 -0.00590 1.99519 A29 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A30 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A31 2.00110 -0.00009 0.00000 -0.00594 -0.00590 1.99519 A32 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A33 1.90148 -0.00122 0.00000 0.00059 0.00065 1.90213 A34 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91469 A35 1.85009 0.00148 0.00000 0.00712 0.00701 1.85711 A36 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A37 1.87245 0.00145 0.00000 0.01383 0.01384 1.88629 A38 1.94968 -0.00169 0.00000 -0.01083 -0.01081 1.93888 A39 1.92602 -0.00037 0.00000 -0.01057 -0.01061 1.91541 A40 1.90657 0.00021 0.00000 0.00162 0.00167 1.90825 A41 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A42 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A43 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A44 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A45 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A46 1.92602 -0.00037 0.00000 -0.01057 -0.01061 1.91541 A47 1.90657 0.00021 0.00000 0.00162 0.00167 1.90825 A48 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A49 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A50 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 D1 1.64552 0.00378 0.00000 0.04671 0.04689 1.69240 D2 -2.42318 -0.00418 0.00000 -0.02407 -0.02447 -2.44765 D3 -0.42411 -0.00035 0.00000 0.01593 0.01577 -0.40833 D4 -1.64553 -0.00378 0.00000 -0.04671 -0.04688 -1.69242 D5 2.42317 0.00418 0.00000 0.02407 0.02447 2.44764 D6 0.42409 0.00035 0.00000 -0.01593 -0.01577 0.40832 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 1.97454 0.00138 0.00000 0.03731 0.03709 2.01163 D9 -2.21174 0.00398 0.00000 0.07895 0.07861 -2.13313 D10 -1.97458 -0.00138 0.00000 -0.03731 -0.03709 -2.01167 D11 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D12 2.09689 0.00260 0.00000 0.04165 0.04152 2.13841 D13 2.21170 -0.00398 0.00000 -0.07895 -0.07860 2.13310 D14 -2.09693 -0.00260 0.00000 -0.04164 -0.04152 -2.13844 D15 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D16 -0.25838 0.00073 0.00000 0.01384 0.01358 -0.24479 D17 -2.35738 0.00076 0.00000 0.02709 0.02784 -2.32954 D18 1.81490 0.00151 0.00000 0.02978 0.02988 1.84477 D19 0.93831 0.00087 0.00000 0.00946 0.00942 0.94772 D20 3.09685 0.00043 0.00000 0.00521 0.00509 3.10194 D21 -1.07171 -0.00099 0.00000 -0.01053 -0.01068 -1.08239 D22 -3.11147 -0.00158 0.00000 -0.06269 -0.06206 3.10966 D23 -0.95293 -0.00202 0.00000 -0.06694 -0.06638 -1.01931 D24 1.16169 -0.00344 0.00000 -0.08269 -0.08215 1.07954 D25 -1.08543 0.00090 0.00000 -0.01233 -0.01245 -1.09788 D26 1.07311 0.00046 0.00000 -0.01658 -0.01677 1.05633 D27 -3.09545 -0.00096 0.00000 -0.03232 -0.03255 -3.12800 D28 0.25841 -0.00073 0.00000 -0.01385 -0.01359 0.24482 D29 2.35742 -0.00076 0.00000 -0.02710 -0.02784 2.32957 D30 -1.81486 -0.00151 0.00000 -0.02979 -0.02989 -1.84474 D31 -3.09682 -0.00043 0.00000 -0.00521 -0.00510 -3.10192 D32 -0.93828 -0.00087 0.00000 -0.00947 -0.00942 -0.94771 D33 1.07174 0.00099 0.00000 0.01053 0.01067 1.08241 D34 0.95296 0.00202 0.00000 0.06694 0.06637 1.01933 D35 3.11150 0.00158 0.00000 0.06268 0.06205 -3.10964 D36 -1.16167 0.00344 0.00000 0.08268 0.08214 -1.07952 D37 -1.07308 -0.00046 0.00000 0.01658 0.01677 -1.05631 D38 1.08546 -0.00090 0.00000 0.01232 0.01245 1.09790 D39 3.09548 0.00096 0.00000 0.03232 0.03254 3.12802 D40 -2.15220 0.00089 0.00000 0.00606 0.00608 -2.14612 D41 0.98926 0.00083 0.00000 0.00828 0.00830 0.99756 D42 -0.01238 -0.00023 0.00000 -0.00751 -0.00759 -0.01997 D43 3.12908 -0.00029 0.00000 -0.00529 -0.00537 3.12371 D44 2.13547 -0.00098 0.00000 -0.00971 -0.00976 2.12571 D45 -1.00626 -0.00104 0.00000 -0.00749 -0.00754 -1.01380 D46 -1.07427 0.00017 0.00000 -0.00566 -0.00588 -1.08015 D47 1.06414 -0.00030 0.00000 -0.01720 -0.01729 1.04684 D48 3.09531 -0.00046 0.00000 -0.01603 -0.01618 3.07913 D49 3.10879 0.00081 0.00000 0.01121 0.01109 3.11988 D50 -1.03599 0.00034 0.00000 -0.00032 -0.00032 -1.03631 D51 0.99519 0.00018 0.00000 0.00084 0.00079 0.99598 D52 0.95546 0.00017 0.00000 0.00505 0.00510 0.96055 D53 3.09386 -0.00030 0.00000 -0.00649 -0.00631 3.08755 D54 -1.15815 -0.00045 0.00000 -0.00532 -0.00520 -1.16335 D55 -3.14145 0.00007 0.00000 -0.00241 -0.00233 3.13940 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14145 -0.00007 0.00000 0.00242 0.00233 -3.13940 D59 -0.98926 -0.00083 0.00000 -0.00828 -0.00830 -0.99756 D60 -3.12908 0.00029 0.00000 0.00529 0.00537 -3.12371 D61 1.00626 0.00104 0.00000 0.00749 0.00754 1.01380 D62 2.15220 -0.00089 0.00000 -0.00606 -0.00608 2.14612 D63 0.01238 0.00023 0.00000 0.00751 0.00759 0.01997 D64 -2.13547 0.00098 0.00000 0.00971 0.00976 -2.12571 D65 -1.06414 0.00030 0.00000 0.01720 0.01729 -1.04684 D66 -3.09531 0.00046 0.00000 0.01603 0.01618 -3.07913 D67 1.07427 -0.00017 0.00000 0.00566 0.00589 1.08016 D68 -3.09386 0.00030 0.00000 0.00649 0.00631 -3.08755 D69 1.15816 0.00045 0.00000 0.00532 0.00520 1.16336 D70 -0.95545 -0.00017 0.00000 -0.00505 -0.00510 -0.96055 D71 1.03599 -0.00034 0.00000 0.00033 0.00033 1.03631 D72 -0.99518 -0.00018 0.00000 -0.00084 -0.00079 -0.99597 D73 -3.10879 -0.00081 0.00000 -0.01121 -0.01108 -3.11987 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.13349 0.00110 0.00000 0.01918 0.01917 -2.11431 D76 2.10276 0.00001 0.00000 0.00341 0.00335 2.10611 D77 2.13348 -0.00110 0.00000 -0.01919 -0.01917 2.11431 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.04694 -0.00109 0.00000 -0.01578 -0.01583 -2.06276 D80 -2.10277 -0.00001 0.00000 -0.00341 -0.00335 -2.10612 D81 2.04693 0.00109 0.00000 0.01577 0.01582 2.06276 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.014187 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.170274 0.001800 NO RMS Displacement 0.031042 0.001200 NO Predicted change in Energy=-4.143181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301060 -0.000933 0.299265 2 6 0 -0.397697 -0.774586 -0.769600 3 6 0 -0.398173 0.775526 -0.768405 4 1 0 -2.154025 -0.001712 1.383810 5 1 0 -0.316808 -1.192621 -1.778937 6 1 0 -0.317523 1.195165 -1.777096 7 1 0 -3.360153 -0.001056 0.029982 8 8 0 -1.695222 1.148486 -0.278521 9 8 0 -1.694508 -1.149096 -0.280265 10 6 0 0.770254 1.291280 0.106058 11 1 0 0.749174 2.383785 0.142358 12 6 0 0.669006 0.667002 1.480991 13 1 0 0.605250 1.288708 2.369796 14 6 0 0.669423 -0.668891 1.479954 15 1 0 0.606055 -1.292016 2.367793 16 6 0 0.771057 -1.290970 0.104053 17 1 0 0.750658 -2.383544 0.138655 18 6 0 2.079935 -0.775946 -0.563500 19 1 0 2.153495 -1.167599 -1.586447 20 1 0 2.944178 -1.168774 -0.017639 21 6 0 2.079454 0.778107 -0.562290 22 1 0 2.152774 1.171398 -1.584626 23 1 0 2.943452 1.170619 -0.015814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315988 0.000000 3 C 2.315985 1.550112 0.000000 4 H 1.094467 2.884301 2.884293 0.000000 5 H 3.110676 1.095472 2.213910 3.846635 0.000000 6 H 3.110682 2.213910 1.095472 3.846632 2.387787 7 H 1.092791 3.164463 3.164464 1.813172 3.735501 8 O 1.421984 2.371273 1.435766 2.072871 3.103555 9 O 1.421985 1.435767 2.371274 2.072870 2.036166 10 C 3.337681 2.529563 1.547872 3.443238 3.302222 11 H 3.874975 3.481707 2.175406 3.957318 4.197424 12 C 3.265563 2.877705 2.492073 2.902779 3.880355 13 H 3.794326 3.888302 3.334445 3.201710 4.921298 14 C 3.265572 2.492069 2.877711 2.902797 3.444897 15 H 3.794341 3.334439 3.888309 3.201742 4.249345 16 C 3.337696 1.547872 2.529563 3.443265 2.176873 17 H 3.874998 2.175406 3.481708 3.957362 2.496987 18 C 4.531901 2.486190 2.930882 4.724179 2.719427 19 H 4.975950 2.707449 3.309975 5.360638 2.477917 20 H 5.383011 3.448037 3.938942 5.414588 3.706315 21 C 4.531896 2.930889 2.486187 4.724168 3.332577 22 H 4.975947 3.309988 2.707446 5.360626 3.424204 23 H 5.383002 3.938945 3.448035 5.414570 4.395771 6 7 8 9 10 6 H 0.000000 7 H 3.735516 0.000000 8 O 2.036164 2.046611 0.000000 9 O 3.103571 2.046613 2.297583 0.000000 10 C 2.176870 4.328532 2.499373 3.489948 0.000000 11 H 2.496990 4.752543 2.770952 4.316416 1.093311 12 C 3.444898 4.334265 2.986182 3.462143 1.513412 13 H 4.249350 4.781489 3.510757 4.272541 2.269746 14 C 3.880353 4.334271 3.462173 2.986158 2.395836 15 H 4.921298 4.781500 4.272576 3.510731 3.437416 16 C 3.302211 4.328541 3.489963 2.499368 2.582251 17 H 4.197412 4.752560 4.316433 2.770955 3.675020 18 C 3.332551 5.526955 4.246936 3.803404 2.537123 19 H 3.424168 5.862933 4.678412 4.063690 3.289986 20 H 4.395747 6.411741 5.192474 4.646156 3.285287 21 C 2.719409 5.526953 3.803404 4.246933 1.556932 22 H 2.477898 5.862933 4.063682 4.678422 2.187269 23 H 3.706301 6.411736 4.646160 5.192464 2.179954 11 12 13 14 15 11 H 0.000000 12 C 2.178465 0.000000 13 H 2.486240 1.086535 0.000000 14 C 3.333821 1.335894 2.151310 0.000000 15 H 4.299368 2.151310 2.580725 1.086535 0.000000 16 C 3.675020 2.395836 3.437416 1.513412 2.269746 17 H 4.767330 3.333821 4.299368 2.178466 2.486242 18 C 3.500437 2.872762 3.878366 2.485299 3.321315 19 H 4.192041 3.870225 4.907379 3.442963 4.248066 20 H 4.179033 3.285175 4.148452 2.768967 3.342498 21 C 2.200994 2.485298 3.321313 2.872761 3.878363 22 H 2.534255 3.442962 4.248064 3.870226 4.907379 23 H 2.512299 2.768963 3.342494 3.285168 4.148443 16 17 18 19 20 16 C 0.000000 17 H 1.093311 0.000000 18 C 1.556932 2.200993 0.000000 19 H 2.187269 2.534256 1.097827 0.000000 20 H 2.179953 2.512295 1.095077 1.756798 0.000000 21 C 2.537123 3.500437 1.554054 2.200034 2.198804 22 H 3.289990 4.192044 2.200034 2.338997 2.925435 23 H 3.285283 4.179029 2.198804 2.925437 2.339394 21 22 23 21 C 0.000000 22 H 1.097827 0.000000 23 H 1.095077 1.756799 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 -2.340897 -0.000002 0.301173 2 6 0 -0.438869 -0.775049 -0.769057 3 6 0 -0.438871 0.775063 -0.769041 4 1 0 -2.192748 -0.000002 1.385567 5 1 0 -0.359144 -1.193876 -1.778159 6 1 0 -0.359129 1.193911 -1.778132 7 1 0 -3.400266 -0.000006 0.032979 8 8 0 -1.735302 1.148792 -0.278108 9 8 0 -1.735291 -1.148791 -0.278106 10 6 0 0.730611 1.291124 0.103829 11 1 0 0.709901 2.383663 0.139320 12 6 0 0.630585 0.667923 1.479340 13 1 0 0.567931 1.290324 2.367737 14 6 0 0.630593 -0.667971 1.479319 15 1 0 0.567947 -1.290401 2.367696 16 6 0 0.730625 -1.291127 0.103788 17 1 0 0.709927 -2.383667 0.139242 18 6 0 2.038973 -0.777010 -0.565501 19 1 0 2.111362 -1.169463 -1.588225 20 1 0 2.903656 -1.169687 -0.020229 21 6 0 2.038967 0.777043 -0.565472 22 1 0 2.111357 1.169534 -1.588181 23 1 0 2.903645 1.169707 -0.020182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391554 1.1592937 1.0568920 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 674.1799483067 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= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\Final endo product B3LYP optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000002 -0.002842 0.000000 Ang= 0.33 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) = -500.585297248 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 0.007183275 0.000008502 -0.008443525 2 6 -0.005307439 -0.002359279 0.001642147 3 6 -0.005308841 0.002353291 0.001645404 4 1 -0.002029350 -0.000002491 0.002517141 5 1 0.001166834 0.000410785 -0.000773987 6 1 0.001166929 -0.000408826 -0.000774649 7 1 -0.002185842 -0.000002230 0.002047505 8 8 0.003030105 -0.005488694 0.001024622 9 8 0.003026583 0.005489099 0.001032545 10 6 0.000155594 0.000402586 0.000862062 11 1 0.000082827 0.000378291 -0.000030853 12 6 -0.000022943 0.003866883 -0.001265390 13 1 -0.000087917 -0.001080801 0.000857595 14 6 -0.000020389 -0.003864977 -0.001271332 15 1 -0.000088620 0.001079424 0.000859242 16 6 0.000155607 -0.000403689 0.000861366 17 1 0.000082980 -0.000378198 -0.000031307 18 6 0.000741230 -0.001054426 -0.000603060 19 1 -0.000554898 0.000226034 0.000034824 20 1 -0.000685758 0.000214408 0.000188429 21 6 0.000740375 0.001055817 -0.000601341 22 1 -0.000554685 -0.000226402 0.000034444 23 1 -0.000685655 -0.000215106 0.000188117 ------------------------------------------------------------------- Cartesian Forces: Max 0.008443525 RMS 0.002236442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004987507 RMS 0.000910183 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= -4.41D-03 DEPred=-4.14D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2864D-01 Trust test= 1.07D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01309 0.01619 Eigenvalues --- 0.01864 0.01959 0.02894 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04574 0.04871 0.04894 Eigenvalues --- 0.04934 0.05013 0.05474 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08335 Eigenvalues --- 0.08371 0.08820 0.09278 0.09739 0.10089 Eigenvalues --- 0.11664 0.12082 0.12377 0.15461 0.16000 Eigenvalues --- 0.16858 0.18497 0.20645 0.23439 0.24216 Eigenvalues --- 0.25524 0.25745 0.27037 0.27412 0.28053 Eigenvalues --- 0.30104 0.32012 0.32905 0.32975 0.33014 Eigenvalues --- 0.33177 0.33195 0.33358 0.33380 0.33767 Eigenvalues --- 0.34311 0.34766 0.35896 0.36214 0.36247 Eigenvalues --- 0.38949 0.39004 0.51770 RFO step: Lambda=-4.97344486D-04 EMin= 3.65828444D-03 Quartic linear search produced a step of 0.17043. Iteration 1 RMS(Cart)= 0.00715405 RMS(Int)= 0.00008108 Iteration 2 RMS(Cart)= 0.00004998 RMS(Int)= 0.00006252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06824 0.00222 -0.00169 0.00878 0.00709 2.07533 R2 2.06507 0.00161 -0.00197 0.00682 0.00485 2.06993 R3 2.68716 -0.00399 -0.00589 -0.00925 -0.01509 2.67207 R4 2.68716 -0.00399 -0.00589 -0.00925 -0.01509 2.67207 R5 2.92929 0.00012 -0.00275 0.00526 0.00251 2.93180 R6 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07116 R7 2.71321 -0.00499 -0.00266 -0.01288 -0.01556 2.69765 R8 2.92505 -0.00010 -0.00174 0.00098 -0.00075 2.92431 R9 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07116 R10 2.71320 -0.00499 -0.00266 -0.01288 -0.01556 2.69765 R11 2.92505 -0.00010 -0.00174 0.00098 -0.00075 2.92431 R12 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 R13 2.85993 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R14 2.94218 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R15 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R16 2.52447 0.00254 -0.00176 0.00619 0.00438 2.52885 R17 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R18 2.85993 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R19 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 R20 2.94217 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R21 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R22 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R23 2.93674 0.00115 0.00242 0.00265 0.00506 2.94180 R24 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R25 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 A1 1.95453 -0.00241 -0.01205 -0.01930 -0.03134 1.92319 A2 1.92408 0.00047 0.00151 0.00385 0.00528 1.92935 A3 1.92407 0.00047 0.00151 0.00385 0.00528 1.92935 A4 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A5 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A6 1.88109 0.00030 0.00447 -0.00039 0.00400 1.88509 A7 1.96312 -0.00018 -0.00526 -0.00184 -0.00734 1.95578 A8 1.83413 -0.00067 0.00035 -0.00269 -0.00240 1.83173 A9 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A10 1.85581 0.00076 0.00727 0.00711 0.01454 1.87035 A11 1.91451 -0.00038 -0.00695 0.00025 -0.00697 1.90754 A12 1.98516 0.00010 0.00606 -0.00547 0.00059 1.98575 A13 1.96312 -0.00018 -0.00526 -0.00184 -0.00734 1.95578 A14 1.83413 -0.00067 0.00035 -0.00269 -0.00240 1.83173 A15 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A16 1.85581 0.00076 0.00727 0.00711 0.01454 1.87035 A17 1.91450 -0.00038 -0.00695 0.00026 -0.00697 1.90754 A18 1.98517 0.00010 0.00606 -0.00547 0.00058 1.98575 A19 1.88973 0.00056 -0.00183 0.00381 0.00204 1.89177 A20 1.88973 0.00056 -0.00183 0.00381 0.00204 1.89177 A21 1.91469 0.00034 -0.00215 0.00405 0.00188 1.91658 A22 1.90213 -0.00001 0.00011 -0.00131 -0.00118 1.90095 A23 1.85710 -0.00083 0.00120 -0.00779 -0.00662 1.85048 A24 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A25 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A26 1.88629 0.00027 0.00236 -0.00011 0.00223 1.88853 A27 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A28 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A29 2.18077 -0.00140 -0.00413 -0.00863 -0.01277 2.16800 A30 2.18077 -0.00140 -0.00413 -0.00863 -0.01277 2.16800 A31 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A32 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A33 1.90213 -0.00001 0.00011 -0.00130 -0.00118 1.90095 A34 1.91469 0.00034 -0.00215 0.00405 0.00188 1.91658 A35 1.85711 -0.00083 0.00119 -0.00779 -0.00662 1.85048 A36 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A37 1.88629 0.00027 0.00236 -0.00011 0.00223 1.88853 A38 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A39 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A40 1.90825 -0.00025 0.00029 -0.00362 -0.00333 1.90492 A41 1.90731 0.00017 -0.00184 0.00313 0.00129 1.90860 A42 1.85836 0.00031 0.00088 0.00497 0.00583 1.86419 A43 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A44 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A45 1.90731 0.00017 -0.00184 0.00313 0.00129 1.90860 A46 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A47 1.90825 -0.00025 0.00029 -0.00362 -0.00333 1.90492 A48 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A49 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A50 1.85836 0.00031 0.00088 0.00497 0.00583 1.86419 D1 1.69240 0.00108 0.00799 0.01028 0.01833 1.71073 D2 -2.44765 -0.00119 -0.00417 -0.00705 -0.01134 -2.45899 D3 -0.40833 0.00005 0.00269 0.00357 0.00624 -0.40209 D4 -1.69242 -0.00108 -0.00799 -0.01028 -0.01833 -1.71074 D5 2.44764 0.00119 0.00417 0.00706 0.01134 2.45898 D6 0.40832 -0.00005 -0.00269 -0.00356 -0.00624 0.40208 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 2.01163 0.00043 0.00632 0.00598 0.01226 2.02388 D9 -2.13313 0.00035 0.01340 -0.00081 0.01252 -2.12060 D10 -2.01167 -0.00043 -0.00632 -0.00597 -0.01224 -2.02391 D11 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 2.13841 -0.00008 0.00708 -0.00678 0.00027 2.13868 D13 2.13310 -0.00035 -0.01340 0.00082 -0.01251 2.12058 D14 -2.13844 0.00008 -0.00708 0.00679 -0.00026 -2.13871 D15 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D16 -0.24479 0.00013 0.00232 0.00217 0.00443 -0.24036 D17 -2.32954 0.00030 0.00474 0.00222 0.00711 -2.32243 D18 1.84477 0.00018 0.00509 0.00031 0.00541 1.85019 D19 0.94772 -0.00021 0.00160 -0.00427 -0.00268 0.94504 D20 3.10194 0.00000 0.00087 0.00090 0.00174 3.10368 D21 -1.08239 -0.00007 -0.00182 0.00063 -0.00122 -1.08361 D22 3.10966 -0.00044 -0.01058 -0.00479 -0.01524 3.09441 D23 -1.01931 -0.00024 -0.01131 0.00038 -0.01082 -1.03013 D24 1.07954 -0.00031 -0.01400 0.00012 -0.01378 1.06576 D25 -1.09788 0.00033 -0.00212 0.00088 -0.00126 -1.09914 D26 1.05633 0.00053 -0.00286 0.00605 0.00316 1.05950 D27 -3.12800 0.00046 -0.00555 0.00578 0.00020 -3.12780 D28 0.24482 -0.00013 -0.00232 -0.00218 -0.00444 0.24038 D29 2.32957 -0.00030 -0.00475 -0.00223 -0.00712 2.32245 D30 -1.84474 -0.00018 -0.00509 -0.00032 -0.00542 -1.85017 D31 -3.10192 0.00000 -0.00087 -0.00090 -0.00175 -3.10367 D32 -0.94771 0.00021 -0.00161 0.00427 0.00267 -0.94503 D33 1.08241 0.00007 0.00182 -0.00064 0.00121 1.08362 D34 1.01933 0.00024 0.01131 -0.00039 0.01081 1.03014 D35 -3.10964 0.00044 0.01058 0.00478 0.01523 -3.09440 D36 -1.07952 0.00031 0.01400 -0.00013 0.01377 -1.06575 D37 -1.05631 -0.00053 0.00286 -0.00606 -0.00317 -1.05948 D38 1.09790 -0.00033 0.00212 -0.00088 0.00125 1.09916 D39 3.12802 -0.00046 0.00555 -0.00579 -0.00021 3.12781 D40 -2.14612 -0.00042 0.00104 -0.00287 -0.00183 -2.14795 D41 0.99756 -0.00044 0.00141 -0.00414 -0.00273 0.99483 D42 -0.01997 0.00000 -0.00129 0.00315 0.00185 -0.01812 D43 3.12371 -0.00003 -0.00092 0.00188 0.00095 3.12466 D44 2.12571 0.00042 -0.00166 0.00707 0.00541 2.13111 D45 -1.01380 0.00040 -0.00128 0.00580 0.00451 -1.00929 D46 -1.08015 0.00005 -0.00100 0.00020 -0.00085 -1.08100 D47 1.04684 0.00000 -0.00295 -0.00092 -0.00388 1.04296 D48 3.07913 0.00011 -0.00276 0.00182 -0.00096 3.07817 D49 3.11988 0.00004 0.00189 -0.00092 0.00095 3.12082 D50 -1.03631 -0.00001 -0.00006 -0.00203 -0.00209 -1.03840 D51 0.99598 0.00010 0.00013 0.00071 0.00083 0.99681 D52 0.96055 -0.00025 0.00087 -0.00540 -0.00452 0.95603 D53 3.08755 -0.00031 -0.00108 -0.00651 -0.00756 3.07999 D54 -1.16335 -0.00019 -0.00089 -0.00377 -0.00463 -1.16798 D55 3.13940 0.00003 -0.00040 0.00135 0.00096 3.14037 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.13940 -0.00003 0.00040 -0.00135 -0.00096 -3.14037 D59 -0.99756 0.00044 -0.00141 0.00414 0.00273 -0.99484 D60 -3.12371 0.00003 0.00092 -0.00188 -0.00095 -3.12466 D61 1.01380 -0.00040 0.00128 -0.00580 -0.00451 1.00929 D62 2.14612 0.00042 -0.00104 0.00287 0.00183 2.14794 D63 0.01997 0.00000 0.00129 -0.00315 -0.00185 0.01812 D64 -2.12571 -0.00042 0.00166 -0.00707 -0.00541 -2.13112 D65 -1.04684 0.00000 0.00295 0.00092 0.00389 -1.04296 D66 -3.07913 -0.00011 0.00276 -0.00182 0.00096 -3.07817 D67 1.08016 -0.00005 0.00100 -0.00020 0.00085 1.08100 D68 -3.08755 0.00031 0.00108 0.00651 0.00756 -3.07999 D69 1.16336 0.00019 0.00089 0.00377 0.00463 1.16799 D70 -0.96055 0.00025 -0.00087 0.00539 0.00452 -0.95603 D71 1.03631 0.00001 0.00006 0.00204 0.00209 1.03841 D72 -0.99597 -0.00010 -0.00013 -0.00071 -0.00083 -0.99681 D73 -3.11987 -0.00004 -0.00189 0.00092 -0.00095 -3.12082 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.11431 0.00015 0.00327 0.00142 0.00469 -2.10963 D76 2.10611 -0.00020 0.00057 -0.00314 -0.00258 2.10353 D77 2.11431 -0.00015 -0.00327 -0.00142 -0.00469 2.10962 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06276 -0.00035 -0.00270 -0.00456 -0.00727 -2.07003 D80 -2.10612 0.00020 -0.00057 0.00314 0.00258 -2.10354 D81 2.06276 0.00035 0.00270 0.00456 0.00727 2.07002 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004988 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.028801 0.001800 NO RMS Displacement 0.007167 0.001200 NO Predicted change in Energy=-3.527004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292750 -0.000926 0.289309 2 6 0 -0.396165 -0.775250 -0.766289 3 6 0 -0.396642 0.776189 -0.765091 4 1 0 -2.167141 -0.001722 1.380319 5 1 0 -0.301567 -1.186041 -1.777990 6 1 0 -0.302286 1.188600 -1.776155 7 1 0 -3.357292 -0.001057 0.031315 8 8 0 -1.687577 1.143702 -0.279012 9 8 0 -1.686867 -1.144308 -0.280761 10 6 0 0.770081 1.294466 0.109457 11 1 0 0.750109 2.386880 0.144307 12 6 0 0.669495 0.668161 1.482368 13 1 0 0.604611 1.278816 2.379539 14 6 0 0.669911 -0.670048 1.481330 15 1 0 0.605406 -1.282135 2.377553 16 6 0 0.770884 -1.294159 0.107449 17 1 0 0.751589 -2.386639 0.140604 18 6 0 2.075395 -0.777285 -0.566863 19 1 0 2.138577 -1.167554 -1.590406 20 1 0 2.939589 -1.170703 -0.024497 21 6 0 2.074914 0.779447 -0.565652 22 1 0 2.137859 1.171347 -1.588587 23 1 0 2.938863 1.172554 -0.022671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304539 0.000000 3 C 2.304537 1.551440 0.000000 4 H 1.098218 2.888361 2.888356 0.000000 5 H 3.105323 1.096009 2.210283 3.854594 0.000000 6 H 3.105327 2.210283 1.096009 3.854592 2.374642 7 H 1.095359 3.162882 3.162883 1.798964 3.743691 8 O 1.414000 2.363802 1.427533 2.072524 3.097686 9 O 1.414000 1.427534 2.363803 2.072523 2.040218 10 C 3.330363 2.531953 1.547478 3.452893 3.296028 11 H 3.870611 3.484566 2.176320 3.967807 4.191302 12 C 3.262815 2.876721 2.489857 2.916447 3.874398 13 H 3.794931 3.888056 3.338240 3.212605 4.917492 14 C 3.262820 2.489854 2.876725 2.916458 3.439939 15 H 3.794940 3.338236 3.888060 3.212624 4.254453 16 C 3.330372 1.547478 2.531953 3.452909 2.171801 17 H 3.870625 2.176320 3.484566 3.967834 2.496313 18 C 4.518457 2.479593 2.926353 4.732032 2.698862 19 H 4.952878 2.694065 3.299487 5.359438 2.447413 20 H 5.370682 3.440042 3.933104 5.423903 3.685114 21 C 4.518454 2.926358 2.479592 4.732025 3.313694 22 H 4.952878 3.299498 2.694065 5.359432 3.397638 23 H 5.370676 3.933105 3.440041 5.423890 4.375443 6 7 8 9 10 6 H 0.000000 7 H 3.743701 0.000000 8 O 2.040216 2.048103 0.000000 9 O 3.097697 2.048105 2.288010 0.000000 10 C 2.171799 4.326627 2.492733 3.483745 0.000000 11 H 2.496314 4.752448 2.768935 4.311476 1.093153 12 C 3.439939 4.332254 2.980668 3.456314 1.512368 13 H 4.254456 4.780054 3.512873 4.266099 2.276159 14 C 3.874396 4.332257 3.456333 2.980652 2.398204 15 H 4.917492 4.780059 4.266121 3.512854 3.436604 16 C 3.296021 4.326632 3.483755 2.492729 2.588626 17 H 4.191295 4.752457 4.311486 2.768935 3.681283 18 C 3.313678 5.520366 4.234738 3.790933 2.540355 19 H 3.397613 5.847672 4.658445 4.043480 3.289963 20 H 4.375428 6.404834 5.179953 4.633623 3.286603 21 C 2.698852 5.520364 3.790934 4.234736 1.556793 22 H 2.447404 5.847674 4.043477 4.658453 2.183879 23 H 3.685107 6.404830 4.633626 5.179945 2.176220 11 12 13 14 15 11 H 0.000000 12 C 2.179656 0.000000 13 H 2.499048 1.087211 0.000000 14 C 3.337495 1.338210 2.146886 0.000000 15 H 4.297673 2.146885 2.560952 1.087211 0.000000 16 C 3.681283 2.398204 3.436604 1.512368 2.276159 17 H 4.773521 3.337495 4.297673 2.179656 2.499048 18 C 3.503440 2.874929 3.882273 2.486359 3.329463 19 H 4.191787 3.869107 4.908997 3.440938 4.255401 20 H 4.180755 3.287155 4.151103 2.769406 3.351220 21 C 2.200680 2.486357 3.329462 2.874927 3.882271 22 H 2.531066 3.440937 4.255399 3.869107 4.908996 23 H 2.508608 2.769401 3.351214 3.287148 4.151095 16 17 18 19 20 16 C 0.000000 17 H 1.093153 0.000000 18 C 1.556793 2.200680 0.000000 19 H 2.183878 2.531067 1.097243 0.000000 20 H 2.176220 2.508606 1.093512 1.758892 0.000000 21 C 2.540355 3.503440 1.556733 2.201133 2.200817 22 H 3.289966 4.191791 2.201133 2.338902 2.928198 23 H 3.286600 4.180751 2.200817 2.928200 2.343257 21 22 23 21 C 0.000000 22 H 1.097243 0.000000 23 H 1.093512 1.758892 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 -2.334002 -0.000001 0.291948 2 6 0 -0.439021 -0.775716 -0.765509 3 6 0 -0.439022 0.775724 -0.765499 4 1 0 -2.206983 0.000000 1.382795 5 1 0 -0.345859 -1.187310 -1.777016 6 1 0 -0.345849 1.187332 -1.777000 7 1 0 -3.398878 -0.000004 0.035331 8 8 0 -1.729215 1.144005 -0.278032 9 8 0 -1.729207 -1.144005 -0.278029 10 6 0 0.728990 1.294312 0.107142 11 1 0 0.709396 2.386759 0.141181 12 6 0 0.629988 0.669090 1.480661 13 1 0 0.566452 1.280452 2.377448 14 6 0 0.629993 -0.669120 1.480647 15 1 0 0.566461 -1.280500 2.377422 16 6 0 0.728997 -1.294314 0.107116 17 1 0 0.709411 -2.386762 0.141133 18 6 0 2.032793 -0.778357 -0.569279 19 1 0 2.094531 -1.169428 -1.592603 20 1 0 2.897568 -1.171624 -0.027730 21 6 0 2.032790 0.778377 -0.569260 22 1 0 2.094531 1.169473 -1.592575 23 1 0 2.897561 1.171634 -0.027698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388831 1.1640851 1.0613277 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 675.1167868806 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\Final endo product B3LYP optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000017 0.000001 Ang= 0.00 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) = -500.585671896 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.000161618 0.000000494 -0.000791736 2 6 -0.001300353 -0.001202515 0.000422222 3 6 -0.001301022 0.001201015 0.000423795 4 1 -0.000115622 -0.000000594 0.000784473 5 1 -0.000086176 -0.000147202 -0.000558421 6 1 -0.000086332 0.000147934 -0.000558233 7 1 -0.000716155 -0.000000173 -0.000115353 8 8 0.001055147 -0.000973280 -0.000152893 9 8 0.001054434 0.000974316 -0.000151775 10 6 0.000282953 -0.000616812 0.000751481 11 1 -0.000008303 0.000467855 0.000034389 12 6 0.000137413 0.001017342 -0.000234150 13 1 -0.000024945 -0.000407797 -0.000169439 14 6 0.000138144 -0.001016858 -0.000235812 15 1 -0.000025195 0.000407997 -0.000168767 16 6 0.000282566 0.000615849 0.000752483 17 1 -0.000008037 -0.000467930 0.000033678 18 6 -0.000021347 0.000301130 -0.000039240 19 1 0.000016949 0.000060413 -0.000162601 20 1 0.000445817 0.000082793 0.000169202 21 6 -0.000021212 -0.000301076 -0.000039695 22 1 0.000016997 -0.000060151 -0.000162700 23 1 0.000445896 -0.000082749 0.000169090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301022 RMS 0.000526156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801556 RMS 0.000250365 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= -3.75D-04 DEPred=-3.53D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 8.4853D-01 2.5597D-01 Trust test= 1.06D+00 RLast= 8.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01266 0.01620 Eigenvalues --- 0.01843 0.01963 0.02912 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05486 0.06542 0.06946 Eigenvalues --- 0.07469 0.07569 0.07740 0.07809 0.08290 Eigenvalues --- 0.08389 0.08813 0.09081 0.09850 0.10130 Eigenvalues --- 0.11741 0.12148 0.12370 0.14943 0.16000 Eigenvalues --- 0.16847 0.18518 0.20476 0.23425 0.24224 Eigenvalues --- 0.25535 0.25595 0.27280 0.27635 0.28067 Eigenvalues --- 0.30093 0.32525 0.32905 0.33014 0.33075 Eigenvalues --- 0.33179 0.33195 0.33353 0.33380 0.33766 Eigenvalues --- 0.34047 0.35473 0.35889 0.36214 0.36461 Eigenvalues --- 0.37858 0.39016 0.51520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.13450234D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08127 -0.08127 Iteration 1 RMS(Cart)= 0.00558340 RMS(Int)= 0.00002293 Iteration 2 RMS(Cart)= 0.00002706 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07533 0.00077 0.00058 0.00219 0.00276 2.07809 R2 2.06993 0.00072 0.00039 0.00206 0.00245 2.07238 R3 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67052 R4 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67052 R5 2.93180 0.00064 0.00020 0.00274 0.00294 2.93474 R6 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R7 2.69765 -0.00075 -0.00126 -0.00196 -0.00322 2.69443 R8 2.92431 0.00080 -0.00006 0.00316 0.00310 2.92741 R9 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R10 2.69765 -0.00075 -0.00126 -0.00196 -0.00322 2.69442 R11 2.92431 0.00080 -0.00006 0.00316 0.00310 2.92741 R12 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 R13 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R14 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R15 2.05453 -0.00037 0.00010 -0.00092 -0.00081 2.05372 R16 2.52885 0.00034 0.00036 0.00043 0.00078 2.52963 R17 2.05453 -0.00037 0.00010 -0.00091 -0.00081 2.05372 R18 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R19 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 R20 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R21 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R22 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R23 2.94180 -0.00027 0.00041 -0.00136 -0.00095 2.94085 R24 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R25 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 A1 1.92319 -0.00014 -0.00255 -0.00144 -0.00398 1.91921 A2 1.92935 0.00011 0.00043 0.00013 0.00056 1.92991 A3 1.92935 0.00011 0.00043 0.00013 0.00056 1.92991 A4 1.89798 0.00025 0.00073 0.00116 0.00188 1.89986 A5 1.89798 0.00025 0.00073 0.00116 0.00188 1.89986 A6 1.88509 -0.00059 0.00033 -0.00108 -0.00079 1.88430 A7 1.95578 0.00006 -0.00060 -0.00076 -0.00135 1.95443 A8 1.83173 -0.00025 -0.00019 -0.00076 -0.00097 1.83077 A9 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A10 1.87035 -0.00009 0.00118 -0.00090 0.00028 1.87064 A11 1.90754 0.00001 -0.00057 0.00030 -0.00028 1.90726 A12 1.98575 0.00042 0.00005 0.00308 0.00314 1.98888 A13 1.95578 0.00006 -0.00060 -0.00076 -0.00135 1.95443 A14 1.83173 -0.00025 -0.00019 -0.00076 -0.00097 1.83077 A15 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A16 1.87035 -0.00009 0.00118 -0.00090 0.00029 1.87063 A17 1.90754 0.00001 -0.00057 0.00030 -0.00027 1.90726 A18 1.98575 0.00042 0.00005 0.00308 0.00314 1.98889 A19 1.89177 0.00060 0.00017 0.00422 0.00435 1.89612 A20 1.89177 0.00060 0.00017 0.00421 0.00435 1.89612 A21 1.91658 -0.00009 0.00015 -0.00037 -0.00021 1.91636 A22 1.90095 0.00009 -0.00010 0.00039 0.00030 1.90125 A23 1.85048 0.00010 -0.00054 0.00116 0.00062 1.85111 A24 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A25 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A26 1.88853 -0.00016 0.00018 -0.00048 -0.00030 1.88823 A27 2.11821 0.00021 0.00089 0.00175 0.00265 2.12086 A28 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A29 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16513 A30 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16513 A31 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A32 2.11821 0.00021 0.00089 0.00175 0.00265 2.12086 A33 1.90095 0.00009 -0.00010 0.00039 0.00030 1.90125 A34 1.91658 -0.00009 0.00015 -0.00037 -0.00021 1.91636 A35 1.85048 0.00010 -0.00054 0.00116 0.00062 1.85111 A36 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A37 1.88853 -0.00016 0.00018 -0.00048 -0.00030 1.88823 A38 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A39 1.91156 0.00001 -0.00031 0.00052 0.00020 1.91176 A40 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A41 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A42 1.86419 0.00004 0.00047 0.00045 0.00092 1.86510 A43 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A44 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A45 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A46 1.91156 0.00001 -0.00031 0.00052 0.00020 1.91176 A47 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A48 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A49 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A50 1.86419 0.00004 0.00047 0.00045 0.00092 1.86510 D1 1.71073 0.00009 0.00149 0.01209 0.01358 1.72431 D2 -2.45899 0.00015 -0.00092 0.01114 0.01022 -2.44878 D3 -0.40209 0.00027 0.00051 0.01254 0.01305 -0.38905 D4 -1.71074 -0.00009 -0.00149 -0.01209 -0.01358 -1.72432 D5 2.45898 -0.00015 0.00092 -0.01114 -0.01021 2.44877 D6 0.40208 -0.00027 -0.00051 -0.01254 -0.01305 0.38904 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 2.02388 -0.00022 0.00100 -0.00188 -0.00088 2.02300 D9 -2.12060 0.00005 0.00102 0.00081 0.00183 -2.11878 D10 -2.02391 0.00022 -0.00099 0.00189 0.00089 -2.02302 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 2.13868 0.00027 0.00002 0.00269 0.00271 2.14140 D13 2.12058 -0.00005 -0.00102 -0.00080 -0.00182 2.11876 D14 -2.13871 -0.00027 -0.00002 -0.00269 -0.00271 -2.14141 D15 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.24036 0.00007 0.00036 0.00709 0.00746 -0.23290 D17 -2.32243 0.00016 0.00058 0.00878 0.00937 -2.31307 D18 1.85019 -0.00005 0.00044 0.00710 0.00755 1.85774 D19 0.94504 -0.00005 -0.00022 0.00031 0.00009 0.94513 D20 3.10368 -0.00004 0.00014 -0.00016 -0.00002 3.10366 D21 -1.08361 0.00004 -0.00010 0.00007 -0.00003 -1.08364 D22 3.09441 -0.00006 -0.00124 -0.00108 -0.00231 3.09210 D23 -1.03013 -0.00005 -0.00088 -0.00154 -0.00242 -1.03255 D24 1.06576 0.00002 -0.00112 -0.00132 -0.00244 1.06332 D25 -1.09914 0.00010 -0.00010 0.00001 -0.00009 -1.09923 D26 1.05950 0.00012 0.00026 -0.00046 -0.00019 1.05930 D27 -3.12780 0.00019 0.00002 -0.00023 -0.00021 -3.12800 D28 0.24038 -0.00007 -0.00036 -0.00710 -0.00747 0.23291 D29 2.32245 -0.00016 -0.00058 -0.00878 -0.00937 2.31308 D30 -1.85017 0.00005 -0.00044 -0.00711 -0.00756 -1.85772 D31 -3.10367 0.00004 -0.00014 0.00015 0.00001 -3.10366 D32 -0.94503 0.00005 0.00022 -0.00031 -0.00009 -0.94513 D33 1.08362 -0.00004 0.00010 -0.00007 0.00003 1.08365 D34 1.03014 0.00005 0.00088 0.00154 0.00242 1.03256 D35 -3.09440 0.00006 0.00124 0.00107 0.00231 -3.09209 D36 -1.06575 -0.00002 0.00112 0.00131 0.00243 -1.06332 D37 -1.05948 -0.00012 -0.00026 0.00045 0.00019 -1.05930 D38 1.09916 -0.00010 0.00010 -0.00001 0.00008 1.09924 D39 3.12781 -0.00019 -0.00002 0.00023 0.00020 3.12801 D40 -2.14795 0.00007 -0.00015 0.00213 0.00198 -2.14597 D41 0.99483 0.00008 -0.00022 0.00094 0.00071 0.99555 D42 -0.01812 0.00002 0.00015 0.00168 0.00183 -0.01629 D43 3.12466 0.00003 0.00008 0.00049 0.00056 3.12522 D44 2.13111 -0.00001 0.00044 0.00080 0.00125 2.13236 D45 -1.00929 0.00000 0.00037 -0.00038 -0.00002 -1.00931 D46 -1.08100 -0.00010 -0.00007 -0.00055 -0.00062 -1.08162 D47 1.04296 -0.00010 -0.00032 -0.00144 -0.00175 1.04121 D48 3.07817 0.00004 -0.00008 0.00057 0.00049 3.07867 D49 3.12082 -0.00008 0.00008 -0.00069 -0.00062 3.12021 D50 -1.03840 -0.00008 -0.00017 -0.00158 -0.00175 -1.04015 D51 0.99681 0.00006 0.00007 0.00043 0.00050 0.99731 D52 0.95603 -0.00002 -0.00037 0.00027 -0.00010 0.95593 D53 3.07999 -0.00002 -0.00061 -0.00062 -0.00123 3.07876 D54 -1.16798 0.00012 -0.00038 0.00139 0.00101 -1.16697 D55 3.14037 -0.00001 0.00008 0.00123 0.00130 -3.14151 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.14037 0.00001 -0.00008 -0.00123 -0.00130 3.14151 D59 -0.99484 -0.00008 0.00022 -0.00094 -0.00071 -0.99555 D60 -3.12466 -0.00003 -0.00008 -0.00049 -0.00056 -3.12522 D61 1.00929 0.00000 -0.00037 0.00038 0.00002 1.00931 D62 2.14794 -0.00007 0.00015 -0.00212 -0.00198 2.14597 D63 0.01812 -0.00002 -0.00015 -0.00168 -0.00183 0.01629 D64 -2.13112 0.00001 -0.00044 -0.00080 -0.00125 -2.13236 D65 -1.04296 0.00010 0.00032 0.00143 0.00175 -1.04120 D66 -3.07817 -0.00004 0.00008 -0.00057 -0.00049 -3.07866 D67 1.08100 0.00010 0.00007 0.00055 0.00062 1.08162 D68 -3.07999 0.00002 0.00061 0.00062 0.00123 -3.07875 D69 1.16799 -0.00012 0.00038 -0.00139 -0.00101 1.16697 D70 -0.95603 0.00002 0.00037 -0.00027 0.00010 -0.95593 D71 1.03841 0.00008 0.00017 0.00158 0.00175 1.04016 D72 -0.99681 -0.00006 -0.00007 -0.00043 -0.00050 -0.99730 D73 -3.12082 0.00008 -0.00008 0.00069 0.00062 -3.12020 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10963 -0.00002 0.00038 0.00000 0.00038 -2.10924 D76 2.10353 0.00009 -0.00021 0.00131 0.00110 2.10463 D77 2.10962 0.00002 -0.00038 0.00000 -0.00038 2.10924 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.07003 0.00011 -0.00059 0.00131 0.00072 -2.06932 D80 -2.10354 -0.00009 0.00021 -0.00131 -0.00110 -2.10464 D81 2.07002 -0.00011 0.00059 -0.00131 -0.00071 2.06931 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.044175 0.001800 NO RMS Displacement 0.005583 0.001200 NO Predicted change in Energy=-2.965271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300703 -0.000926 0.284407 2 6 0 -0.397658 -0.776031 -0.762352 3 6 0 -0.398136 0.776964 -0.761151 4 1 0 -2.190518 -0.001733 1.378553 5 1 0 -0.303746 -1.185773 -1.775481 6 1 0 -0.304470 1.188331 -1.773645 7 1 0 -3.363795 -0.001047 0.015168 8 8 0 -1.687900 1.142706 -0.275632 9 8 0 -1.687192 -1.143317 -0.277388 10 6 0 0.772470 1.294569 0.111511 11 1 0 0.753113 2.387607 0.146854 12 6 0 0.675430 0.668369 1.483655 13 1 0 0.611548 1.276208 2.382290 14 6 0 0.675845 -0.670253 1.482617 15 1 0 0.612340 -1.279524 2.380309 16 6 0 0.773271 -1.294263 0.109503 17 1 0 0.754590 -2.387367 0.143152 18 6 0 2.076911 -0.777034 -0.568204 19 1 0 2.137354 -1.166279 -1.592438 20 1 0 2.943949 -1.168735 -0.028178 21 6 0 2.076431 0.779197 -0.566995 22 1 0 2.136637 1.170071 -1.590623 23 1 0 2.943225 1.170593 -0.026357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306094 0.000000 3 C 2.306093 1.552996 0.000000 4 H 1.099680 2.897819 2.897815 0.000000 5 H 3.104003 1.096877 2.211360 3.861319 0.000000 6 H 3.104006 2.211360 1.096877 3.861318 2.374104 7 H 1.096656 3.162769 3.162769 1.798721 3.738168 8 O 1.413176 2.362874 1.425828 2.073329 3.096327 9 O 1.413176 1.425829 2.362874 2.073328 2.039610 10 C 3.339550 2.533815 1.549120 3.473484 3.297131 11 H 3.879407 3.487052 2.178076 3.986350 4.193014 12 C 3.277731 2.877909 2.490681 2.945122 3.875384 13 H 3.809645 3.888310 3.339151 3.239166 4.917944 14 C 3.277735 2.490680 2.877911 2.945129 3.441012 15 H 3.809650 3.339149 3.888313 3.239178 4.256594 16 C 3.339555 1.549120 2.533815 3.473495 2.173684 17 H 3.879416 2.178076 3.487052 3.986367 2.499011 18 C 4.526897 2.482174 2.928822 4.754146 2.700392 19 H 4.957514 2.695853 3.300900 5.377121 2.448031 20 H 5.382179 3.443772 3.936055 5.450094 3.687937 21 C 4.526895 2.928825 2.482173 4.754141 3.314633 22 H 4.957515 3.300908 2.695854 5.377118 3.397005 23 H 5.382175 3.936055 3.443771 5.450086 4.376610 6 7 8 9 10 6 H 0.000000 7 H 3.738174 0.000000 8 O 2.039608 2.049722 0.000000 9 O 3.096334 2.049724 2.286024 0.000000 10 C 2.173683 4.335504 2.495268 3.484892 0.000000 11 H 2.499012 4.761506 2.772511 4.313061 1.093781 12 C 3.441013 4.349703 2.984195 3.459114 1.511398 13 H 4.256596 4.799792 3.517078 4.267575 2.276549 14 C 3.875383 4.349705 3.459126 2.984184 2.397873 15 H 4.917944 4.799796 4.267590 3.517066 3.434973 16 C 3.297127 4.335508 3.484898 2.495266 2.588833 17 H 4.193010 4.761512 4.313068 2.772510 3.682115 18 C 3.314623 5.526641 4.236131 3.793048 2.540692 19 H 3.396988 5.848487 4.658106 4.044383 3.289699 20 H 4.376601 6.415061 5.182472 4.637911 3.286745 21 C 2.700386 5.526641 3.793049 4.236130 1.557655 22 H 2.448026 5.848490 4.044383 4.658113 2.184882 23 H 3.687933 6.415058 4.637912 5.182467 2.178658 11 12 13 14 15 11 H 0.000000 12 C 2.179186 0.000000 13 H 2.500485 1.086781 0.000000 14 C 3.337775 1.338622 2.145287 0.000000 15 H 4.296043 2.145287 2.555732 1.086781 0.000000 16 C 3.682115 2.397873 3.434973 1.511398 2.276549 17 H 4.774975 3.337774 4.296043 2.179185 2.500485 18 C 3.504098 2.874624 3.881818 2.486012 3.330344 19 H 4.191821 3.868528 4.908390 3.440642 4.256902 20 H 4.180665 3.287364 4.150686 2.770429 3.354024 21 C 2.201757 2.486011 3.330343 2.874623 3.881816 22 H 2.532856 3.440642 4.256900 3.868528 4.908390 23 H 2.511516 2.770425 3.354020 3.287359 4.150679 16 17 18 19 20 16 C 0.000000 17 H 1.093781 0.000000 18 C 1.557655 2.201756 0.000000 19 H 2.184881 2.532857 1.097370 0.000000 20 H 2.178659 2.511515 1.093989 1.759975 0.000000 21 C 2.540692 3.504098 1.556232 2.200028 2.199398 22 H 3.289701 4.191824 2.200028 2.336350 2.926260 23 H 3.286742 4.180662 2.199398 2.926262 2.339329 21 22 23 21 C 0.000000 22 H 1.097370 0.000000 23 H 1.093989 1.759975 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 -2.342221 -0.000001 0.287851 2 6 0 -0.441574 -0.776495 -0.762229 3 6 0 -0.441574 0.776501 -0.762223 4 1 0 -2.229782 0.000000 1.381767 5 1 0 -0.349875 -1.187045 -1.775234 6 1 0 -0.349869 1.187059 -1.775224 7 1 0 -3.405865 -0.000002 0.020803 8 8 0 -1.730223 1.143012 -0.274330 9 8 0 -1.730218 -1.143012 -0.274328 10 6 0 0.730986 1.294416 0.107626 11 1 0 0.712035 2.387487 0.142168 12 6 0 0.636582 0.669302 1.480450 13 1 0 0.574737 1.277851 2.378746 14 6 0 0.636585 -0.669321 1.480441 15 1 0 0.574743 -1.277881 2.378730 16 6 0 0.730991 -1.294417 0.107610 17 1 0 0.712045 -2.387488 0.142138 18 6 0 2.033390 -0.778110 -0.573179 19 1 0 2.091603 -1.168161 -1.597236 20 1 0 2.901418 -1.169661 -0.034639 21 6 0 2.033388 0.778122 -0.573167 22 1 0 2.091604 1.168190 -1.597218 23 1 0 2.901414 1.169668 -0.034617 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401436 1.1612317 1.0588951 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 674.8143532294 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= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\Final endo product B3LYP optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000640 0.000000 Ang= 0.07 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) = -500.585701432 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000248399 -0.000000317 0.000248571 2 6 -0.000250243 -0.000267774 -0.000232022 3 6 -0.000250319 0.000267940 -0.000231730 4 1 0.000110439 0.000000021 0.000057827 5 1 -0.000013531 -0.000032997 -0.000067139 6 1 -0.000013583 0.000033025 -0.000067130 7 1 0.000051240 0.000000179 -0.000258605 8 8 0.000524826 0.000180509 0.000150830 9 8 0.000524859 -0.000180307 0.000150310 10 6 0.000093919 0.000005231 0.000335987 11 1 0.000004916 0.000091441 -0.000028656 12 6 -0.000123422 0.000150803 -0.000075092 13 1 0.000001685 -0.000024826 -0.000073537 14 6 -0.000123309 -0.000150751 -0.000075359 15 1 0.000001676 0.000024923 -0.000073481 16 6 0.000093938 -0.000005670 0.000336039 17 1 0.000004959 -0.000091394 -0.000028813 18 6 -0.000246104 0.000130636 -0.000055529 19 1 0.000034872 -0.000047364 -0.000022192 20 1 0.000016403 -0.000070505 0.000043719 21 6 -0.000246026 -0.000130677 -0.000055692 22 1 0.000034830 0.000047420 -0.000022120 23 1 0.000016371 0.000070454 0.000043815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524859 RMS 0.000161631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384846 RMS 0.000086452 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= -2.95D-05 DEPred=-2.97D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 8.4853D-01 1.2196D-01 Trust test= 9.96D-01 RLast= 4.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01052 0.01164 0.01621 Eigenvalues --- 0.01840 0.01966 0.03032 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04605 0.04831 0.04887 Eigenvalues --- 0.04944 0.05003 0.05535 0.06534 0.06854 Eigenvalues --- 0.07466 0.07565 0.07737 0.07817 0.08202 Eigenvalues --- 0.08376 0.08838 0.09660 0.10132 0.10208 Eigenvalues --- 0.11743 0.12147 0.12392 0.15066 0.16000 Eigenvalues --- 0.16865 0.18519 0.21663 0.23567 0.24233 Eigenvalues --- 0.25343 0.25536 0.27276 0.28069 0.28765 Eigenvalues --- 0.29802 0.32440 0.32905 0.33014 0.33071 Eigenvalues --- 0.33193 0.33195 0.33343 0.33380 0.33703 Eigenvalues --- 0.33878 0.34851 0.35907 0.36214 0.36233 Eigenvalues --- 0.37161 0.39042 0.51347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.87379800D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98741 0.03249 -0.01990 Iteration 1 RMS(Cart)= 0.00121940 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07809 0.00007 0.00011 0.00041 0.00052 2.07862 R2 2.07238 0.00001 0.00007 0.00025 0.00032 2.07270 R3 2.67052 0.00021 -0.00028 0.00042 0.00014 2.67065 R4 2.67052 0.00021 -0.00028 0.00042 0.00014 2.67065 R5 2.93474 0.00025 0.00001 0.00176 0.00177 2.93651 R6 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R7 2.69443 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 R8 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R9 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R10 2.69442 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 R11 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R12 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R13 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R14 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R15 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R16 2.52963 0.00014 0.00008 0.00020 0.00028 2.52991 R17 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R18 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R19 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R20 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R21 2.07373 0.00004 -0.00002 0.00014 0.00012 2.07384 R22 2.06734 0.00006 -0.00007 0.00031 0.00024 2.06757 R23 2.94085 0.00008 0.00011 -0.00031 -0.00020 2.94065 R24 2.07373 0.00004 -0.00002 0.00014 0.00012 2.07384 R25 2.06734 0.00006 -0.00007 0.00031 0.00024 2.06757 A1 1.91921 0.00018 -0.00057 0.00139 0.00081 1.92002 A2 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A3 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A4 1.89986 -0.00008 0.00015 -0.00082 -0.00066 1.89920 A5 1.89986 -0.00008 0.00015 -0.00082 -0.00067 1.89920 A6 1.88430 0.00009 0.00009 0.00050 0.00059 1.88489 A7 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A8 1.83077 0.00008 -0.00004 0.00006 0.00002 1.83079 A9 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A10 1.87064 0.00007 0.00029 0.00065 0.00094 1.87157 A11 1.90726 0.00009 -0.00014 0.00090 0.00076 1.90802 A12 1.98888 -0.00023 -0.00003 -0.00201 -0.00203 1.98685 A13 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A14 1.83077 0.00008 -0.00004 0.00006 0.00002 1.83079 A15 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A16 1.87063 0.00007 0.00029 0.00065 0.00094 1.87157 A17 1.90726 0.00009 -0.00014 0.00090 0.00076 1.90802 A18 1.98889 -0.00023 -0.00003 -0.00201 -0.00204 1.98685 A19 1.89612 -0.00011 -0.00001 0.00090 0.00088 1.89700 A20 1.89612 -0.00011 -0.00001 0.00090 0.00088 1.89700 A21 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A22 1.90125 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A23 1.85111 -0.00006 -0.00014 -0.00010 -0.00023 1.85087 A24 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A25 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A26 1.88823 0.00005 0.00005 0.00069 0.00074 1.88896 A27 2.12086 -0.00003 0.00019 0.00003 0.00022 2.12108 A28 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A29 2.16513 0.00001 -0.00022 -0.00023 -0.00045 2.16468 A30 2.16513 0.00001 -0.00022 -0.00023 -0.00045 2.16468 A31 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A32 2.12086 -0.00003 0.00019 0.00003 0.00022 2.12108 A33 1.90125 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A34 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A35 1.85111 -0.00006 -0.00014 -0.00010 -0.00023 1.85087 A36 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A37 1.88823 0.00005 0.00005 0.00069 0.00074 1.88896 A38 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A39 1.91176 0.00000 -0.00008 0.00021 0.00013 1.91190 A40 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A41 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A42 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A43 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A44 1.93682 0.00000 0.00005 -0.00009 -0.00004 1.93678 A45 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A46 1.91176 0.00000 -0.00008 0.00021 0.00013 1.91190 A47 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A48 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A49 1.93682 0.00000 0.00005 -0.00009 -0.00004 1.93678 A50 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 D1 1.72431 0.00001 0.00019 0.00539 0.00558 1.72990 D2 -2.44878 0.00015 -0.00035 0.00649 0.00613 -2.44265 D3 -0.38905 0.00005 -0.00004 0.00534 0.00530 -0.38374 D4 -1.72432 -0.00001 -0.00019 -0.00539 -0.00558 -1.72990 D5 2.44877 -0.00015 0.00035 -0.00648 -0.00613 2.44264 D6 0.38904 -0.00005 0.00004 -0.00534 -0.00530 0.38374 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02300 0.00012 0.00025 0.00110 0.00136 2.02436 D9 -2.11878 -0.00010 0.00023 -0.00138 -0.00115 -2.11993 D10 -2.02302 -0.00012 -0.00025 -0.00110 -0.00135 -2.02437 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 2.14140 -0.00023 -0.00003 -0.00248 -0.00251 2.13889 D13 2.11876 0.00010 -0.00023 0.00138 0.00116 2.11992 D14 -2.14141 0.00023 0.00003 0.00248 0.00251 -2.13890 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.23290 0.00004 -0.00001 0.00317 0.00316 -0.22974 D17 -2.31307 -0.00001 0.00002 0.00214 0.00216 -2.31090 D18 1.85774 -0.00004 0.00001 0.00181 0.00182 1.85956 D19 0.94513 0.00001 -0.00005 0.00045 0.00039 0.94553 D20 3.10366 0.00000 0.00003 0.00021 0.00024 3.10391 D21 -1.08364 0.00001 -0.00002 0.00009 0.00006 -1.08358 D22 3.09210 0.00004 -0.00027 0.00163 0.00136 3.09346 D23 -1.03255 0.00003 -0.00018 0.00139 0.00121 -1.03135 D24 1.06332 0.00004 -0.00024 0.00127 0.00103 1.06436 D25 -1.09923 0.00005 -0.00002 0.00178 0.00176 -1.09747 D26 1.05930 0.00004 0.00007 0.00154 0.00161 1.06091 D27 -3.12800 0.00005 0.00001 0.00142 0.00143 -3.12657 D28 0.23291 -0.00004 0.00001 -0.00317 -0.00317 0.22974 D29 2.31308 0.00001 -0.00002 -0.00214 -0.00217 2.31091 D30 -1.85772 0.00004 -0.00001 -0.00181 -0.00183 -1.85955 D31 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D32 -0.94513 -0.00001 0.00005 -0.00045 -0.00040 -0.94552 D33 1.08365 -0.00001 0.00002 -0.00009 -0.00007 1.08358 D34 1.03256 -0.00003 0.00018 -0.00139 -0.00121 1.03135 D35 -3.09209 -0.00004 0.00027 -0.00164 -0.00136 -3.09346 D36 -1.06332 -0.00004 0.00024 -0.00128 -0.00103 -1.06435 D37 -1.05930 -0.00004 -0.00007 -0.00154 -0.00161 -1.06091 D38 1.09924 -0.00005 0.00002 -0.00179 -0.00176 1.09747 D39 3.12801 -0.00005 -0.00001 -0.00143 -0.00143 3.12658 D40 -2.14597 -0.00001 -0.00006 0.00075 0.00069 -2.14528 D41 0.99555 0.00003 -0.00006 0.00076 0.00070 0.99624 D42 -0.01629 -0.00002 0.00001 0.00025 0.00027 -0.01603 D43 3.12522 0.00001 0.00001 0.00026 0.00028 3.12550 D44 2.13236 0.00006 0.00009 0.00091 0.00100 2.13336 D45 -1.00931 0.00010 0.00009 0.00092 0.00101 -1.00829 D46 -1.08162 -0.00002 -0.00001 -0.00020 -0.00021 -1.08183 D47 1.04121 0.00004 -0.00006 0.00034 0.00028 1.04149 D48 3.07867 0.00000 -0.00003 -0.00003 -0.00006 3.07861 D49 3.12021 -0.00002 0.00003 -0.00003 0.00000 3.12020 D50 -1.04015 0.00004 -0.00002 0.00051 0.00049 -1.03966 D51 0.99731 0.00000 0.00001 0.00014 0.00015 0.99746 D52 0.95593 -0.00009 -0.00009 -0.00084 -0.00093 0.95500 D53 3.07876 -0.00003 -0.00013 -0.00030 -0.00044 3.07832 D54 -1.16697 -0.00008 -0.00010 -0.00067 -0.00078 -1.16775 D55 -3.14151 -0.00003 0.00000 -0.00001 -0.00001 -3.14153 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14151 0.00003 0.00000 0.00001 0.00001 3.14152 D59 -0.99555 -0.00003 0.00006 -0.00076 -0.00070 -0.99624 D60 -3.12522 -0.00001 -0.00001 -0.00026 -0.00028 -3.12550 D61 1.00931 -0.00010 -0.00009 -0.00092 -0.00101 1.00829 D62 2.14597 0.00001 0.00006 -0.00075 -0.00069 2.14528 D63 0.01629 0.00002 -0.00001 -0.00025 -0.00027 0.01603 D64 -2.13236 -0.00006 -0.00009 -0.00091 -0.00100 -2.13336 D65 -1.04120 -0.00004 0.00006 -0.00034 -0.00029 -1.04149 D66 -3.07866 0.00000 0.00003 0.00003 0.00006 -3.07861 D67 1.08162 0.00002 0.00001 0.00020 0.00021 1.08183 D68 -3.07875 0.00003 0.00013 0.00030 0.00044 -3.07832 D69 1.16697 0.00008 0.00010 0.00067 0.00078 1.16775 D70 -0.95593 0.00009 0.00009 0.00084 0.00093 -0.95499 D71 1.04016 -0.00004 0.00002 -0.00051 -0.00049 1.03966 D72 -0.99730 0.00000 -0.00001 -0.00014 -0.00015 -0.99746 D73 -3.12020 0.00002 -0.00003 0.00003 0.00000 -3.12020 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10924 -0.00004 0.00009 -0.00054 -0.00045 -2.10970 D76 2.10463 -0.00005 -0.00007 -0.00031 -0.00037 2.10426 D77 2.10924 0.00004 -0.00009 0.00054 0.00046 2.10969 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06932 -0.00001 -0.00015 0.00024 0.00008 -2.06923 D80 -2.10464 0.00005 0.00007 0.00031 0.00038 -2.10426 D81 2.06931 0.00001 0.00015 -0.00023 -0.00008 2.06923 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.005588 0.001800 NO RMS Displacement 0.001220 0.001200 NO Predicted change in Energy=-4.805780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299869 -0.000928 0.285467 2 6 0 -0.397436 -0.776498 -0.762483 3 6 0 -0.397914 0.777433 -0.761281 4 1 0 -2.192861 -0.001739 1.380205 5 1 0 -0.304757 -1.186789 -1.775708 6 1 0 -0.305484 1.189349 -1.773869 7 1 0 -3.362109 -0.001045 0.012211 8 8 0 -1.685756 1.143008 -0.272698 9 8 0 -1.685049 -1.143622 -0.274460 10 6 0 0.772894 1.294818 0.111414 11 1 0 0.753789 2.388036 0.146643 12 6 0 0.674530 0.668443 1.483008 13 1 0 0.609758 1.275801 2.381742 14 6 0 0.674944 -0.670325 1.481970 15 1 0 0.610548 -1.279116 2.379762 16 6 0 0.773694 -1.294512 0.109407 17 1 0 0.755265 -2.387795 0.142941 18 6 0 2.076886 -0.776982 -0.568574 19 1 0 2.137480 -1.166464 -1.592775 20 1 0 2.943999 -1.168686 -0.028419 21 6 0 2.076406 0.779145 -0.567366 22 1 0 2.136762 1.170255 -1.590961 23 1 0 2.943276 1.170545 -0.026601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306287 0.000000 3 C 2.306287 1.553932 0.000000 4 H 1.099956 2.900847 2.900845 0.000000 5 H 3.104059 1.097065 2.212670 3.863815 0.000000 6 H 3.104061 2.212670 1.097065 3.863814 2.376138 7 H 1.096824 3.160817 3.160818 1.799597 3.734976 8 O 1.413248 2.363083 1.425094 2.073569 3.097443 9 O 1.413249 1.425095 2.363083 2.073568 2.039808 10 C 3.339330 2.534506 1.549218 3.476578 3.298626 11 H 3.879594 3.487995 2.178254 3.989416 4.194679 12 C 3.275547 2.877359 2.489749 2.946462 3.875580 13 H 3.806617 3.887483 3.338019 3.238805 4.917833 14 C 3.275549 2.489747 2.877361 2.946467 3.440787 15 H 3.806621 3.338017 3.887485 3.238812 4.256082 16 C 3.339334 1.549218 2.534506 3.476584 2.174470 17 H 3.879599 2.178254 3.487995 3.989427 2.499455 18 C 4.526327 2.481909 2.928819 4.757045 2.701358 19 H 4.957452 2.695784 3.301264 5.380246 2.449162 20 H 5.381480 3.443522 3.936096 5.452826 3.688870 21 C 4.526326 2.928821 2.481908 4.757043 3.315859 22 H 4.957453 3.301269 2.695786 5.380244 3.398646 23 H 5.381477 3.936096 3.443522 5.452820 4.377912 6 7 8 9 10 6 H 0.000000 7 H 3.734980 0.000000 8 O 2.039807 2.049436 0.000000 9 O 3.097447 2.049437 2.286631 0.000000 10 C 2.174469 4.334438 2.493100 3.483730 0.000000 11 H 2.499456 4.760924 2.770798 4.312525 1.093952 12 C 3.440787 4.348093 2.979708 3.455414 1.511056 13 H 4.256084 4.797993 3.511847 4.263233 2.276261 14 C 3.875579 4.348094 3.455422 2.979702 2.397875 15 H 4.917833 4.797995 4.263242 3.511839 3.434660 16 C 3.298624 4.334440 3.483734 2.493099 2.589331 17 H 4.194676 4.760928 4.312529 2.770798 3.682790 18 C 3.315853 5.524677 4.234546 3.791185 2.540696 19 H 3.398635 5.846337 4.657617 4.043538 3.290025 20 H 4.377906 6.413426 5.180562 4.635649 3.286655 21 C 2.701355 5.524677 3.791186 4.234545 1.557500 22 H 2.449160 5.846339 4.043538 4.657621 2.184887 23 H 3.688867 6.413424 4.635650 5.180559 2.178313 11 12 13 14 15 11 H 0.000000 12 C 2.179255 0.000000 13 H 2.500696 1.086648 0.000000 14 C 3.338096 1.338769 2.145052 0.000000 15 H 4.295968 2.145052 2.554918 1.086648 0.000000 16 C 3.682790 2.397875 3.434661 1.511056 2.276261 17 H 4.775833 3.338096 4.295968 2.179255 2.500696 18 C 3.504206 2.874865 3.882107 2.486273 3.330912 19 H 4.192213 3.868792 4.908705 3.440817 4.257377 20 H 4.180662 3.287848 4.151274 2.770965 3.355074 21 C 2.201739 2.486272 3.330911 2.874864 3.882106 22 H 2.532760 3.440817 4.257376 3.868792 4.908705 23 H 2.511205 2.770963 3.355071 3.287844 4.151270 16 17 18 19 20 16 C 0.000000 17 H 1.093952 0.000000 18 C 1.557500 2.201739 0.000000 19 H 2.184887 2.532761 1.097431 0.000000 20 H 2.178313 2.511204 1.094113 1.760025 0.000000 21 C 2.540695 3.504206 1.556127 2.200134 2.199370 22 H 3.290027 4.192215 2.200134 2.336720 2.926399 23 H 3.286653 4.180660 2.199370 2.926401 2.339232 21 22 23 21 C 0.000000 22 H 1.097431 0.000000 23 H 1.094113 1.760025 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 -2.342093 0.000000 0.285843 2 6 0 -0.440871 -0.776964 -0.763272 3 6 0 -0.440871 0.776968 -0.763268 4 1 0 -2.234070 0.000000 1.380481 5 1 0 -0.349258 -1.188065 -1.776265 6 1 0 -0.349254 1.188074 -1.776259 7 1 0 -3.404586 -0.000001 0.013572 8 8 0 -1.728147 1.143315 -0.273773 9 8 0 -1.728144 -1.143315 -0.273772 10 6 0 0.730905 1.294665 0.107942 11 1 0 0.712168 2.387916 0.142345 12 6 0 0.633620 0.669378 1.480109 13 1 0 0.569867 1.277449 2.378434 14 6 0 0.633622 -0.669390 1.480104 15 1 0 0.569871 -1.277468 2.378424 16 6 0 0.730908 -1.294666 0.107932 17 1 0 0.712174 -2.387917 0.142327 18 6 0 2.033630 -0.778060 -0.571657 19 1 0 2.093154 -1.168351 -1.595612 20 1 0 2.901122 -1.169614 -0.032003 21 6 0 2.033629 0.778068 -0.571649 22 1 0 2.093155 1.168369 -1.595600 23 1 0 2.901119 1.169618 -0.031989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401115 1.1622250 1.0594496 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 674.9046627888 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= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\Final endo product B3LYP optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000420 0.000000 Ang= 0.05 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) = -500.585707387 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415098 -0.000000311 0.000188160 2 6 0.000022617 0.000051202 -0.000161275 3 6 0.000022709 -0.000050965 -0.000161406 4 1 0.000072117 0.000000149 -0.000135973 5 1 -0.000003133 0.000041993 0.000021356 6 1 -0.000003124 -0.000042065 0.000021260 7 1 0.000082000 0.000000063 -0.000076808 8 8 0.000124245 0.000127301 0.000139466 9 8 0.000124266 -0.000127371 0.000139123 10 6 0.000075537 0.000024523 -0.000001574 11 1 -0.000004423 -0.000021802 -0.000016629 12 6 -0.000020901 -0.000093466 0.000004513 13 1 -0.000012016 0.000043721 -0.000011592 14 6 -0.000020931 0.000093452 0.000004661 15 1 -0.000011984 -0.000043718 -0.000011652 16 6 0.000075557 -0.000024455 -0.000001581 17 1 -0.000004440 0.000021821 -0.000016605 18 6 -0.000055719 0.000033820 0.000040751 19 1 0.000009782 -0.000025038 0.000013896 20 1 -0.000005556 -0.000021847 -0.000016388 21 6 -0.000055695 -0.000033896 0.000040740 22 1 0.000009754 0.000025023 0.000013931 23 1 -0.000005562 0.000021866 -0.000016375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415098 RMS 0.000081742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131593 RMS 0.000031819 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= -5.96D-06 DEPred=-4.81D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 8.4853D-01 5.3076D-02 Trust test= 1.24D+00 RLast= 1.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00729 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02956 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04614 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05471 0.06535 0.06668 Eigenvalues --- 0.07455 0.07566 0.07740 0.07893 0.08384 Eigenvalues --- 0.08468 0.08780 0.09216 0.10140 0.10370 Eigenvalues --- 0.11745 0.12150 0.12553 0.15300 0.16000 Eigenvalues --- 0.16852 0.18523 0.21770 0.23883 0.24230 Eigenvalues --- 0.25536 0.25930 0.27233 0.28070 0.28841 Eigenvalues --- 0.29991 0.32674 0.32905 0.33014 0.33070 Eigenvalues --- 0.33195 0.33196 0.33359 0.33380 0.33794 Eigenvalues --- 0.34443 0.35570 0.35919 0.36214 0.37146 Eigenvalues --- 0.39053 0.39391 0.52177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.08274514D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37743 -0.33544 -0.06612 0.02414 Iteration 1 RMS(Cart)= 0.00117776 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07862 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R2 2.07270 -0.00006 0.00011 -0.00014 -0.00003 2.07266 R3 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R4 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R5 2.93651 -0.00006 0.00073 -0.00054 0.00019 2.93670 R6 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R7 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R8 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R9 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R10 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R11 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R12 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R13 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R14 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R15 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R16 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R17 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R18 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R19 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R20 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R21 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R22 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R23 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94047 R24 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R25 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 A1 1.92002 0.00009 0.00090 0.00018 0.00107 1.92109 A2 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A3 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A4 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A5 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A6 1.88489 -0.00005 0.00009 0.00010 0.00018 1.88507 A7 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A8 1.83079 0.00003 0.00002 0.00016 0.00018 1.83096 A9 1.91152 0.00000 -0.00014 0.00007 -0.00007 1.91144 A10 1.87157 0.00002 0.00002 0.00056 0.00057 1.87215 A11 1.90802 0.00003 0.00044 0.00003 0.00047 1.90850 A12 1.98685 -0.00006 -0.00065 -0.00044 -0.00109 1.98576 A13 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A14 1.83079 0.00003 0.00002 0.00016 0.00018 1.83096 A15 1.91152 0.00000 -0.00014 0.00007 -0.00007 1.91144 A16 1.87157 0.00002 0.00002 0.00056 0.00057 1.87215 A17 1.90802 0.00003 0.00044 0.00003 0.00047 1.90850 A18 1.98685 -0.00006 -0.00065 -0.00044 -0.00109 1.98576 A19 1.89700 0.00001 0.00047 0.00058 0.00104 1.89804 A20 1.89700 0.00001 0.00047 0.00058 0.00104 1.89804 A21 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A22 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A23 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A24 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A25 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A26 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A27 2.12108 -0.00004 -0.00007 -0.00009 -0.00017 2.12091 A28 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A29 2.16468 0.00004 0.00002 0.00014 0.00016 2.16485 A30 2.16468 0.00004 0.00002 0.00014 0.00016 2.16485 A31 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A32 2.12108 -0.00004 -0.00007 -0.00009 -0.00017 2.12091 A33 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A34 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A35 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A36 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A37 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A38 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A39 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A40 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A41 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A42 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A43 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A44 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A45 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A46 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A47 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A48 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A49 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A50 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 D1 1.72990 -0.00003 0.00224 0.00255 0.00479 1.73468 D2 -2.44265 0.00007 0.00302 0.00270 0.00572 -2.43692 D3 -0.38374 0.00007 0.00240 0.00356 0.00595 -0.37779 D4 -1.72990 0.00003 -0.00223 -0.00255 -0.00478 -1.73469 D5 2.44264 -0.00007 -0.00302 -0.00270 -0.00572 2.43692 D6 0.38374 -0.00007 -0.00240 -0.00356 -0.00595 0.37779 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02436 0.00003 0.00018 0.00057 0.00075 2.02511 D9 -2.11993 -0.00002 -0.00066 0.00017 -0.00049 -2.12042 D10 -2.02437 -0.00003 -0.00018 -0.00056 -0.00074 -2.02511 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13889 -0.00005 -0.00084 -0.00040 -0.00123 2.13766 D13 2.11992 0.00002 0.00066 -0.00017 0.00050 2.12042 D14 -2.13890 0.00005 0.00084 0.00040 0.00124 -2.13766 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22974 0.00003 0.00140 0.00206 0.00347 -0.22627 D17 -2.31090 0.00003 0.00104 0.00216 0.00320 -2.30771 D18 1.85956 0.00002 0.00087 0.00201 0.00288 1.86244 D19 0.94553 0.00002 0.00022 0.00022 0.00044 0.94596 D20 3.10391 0.00001 0.00005 0.00012 0.00017 3.10407 D21 -1.08358 0.00001 0.00005 0.00012 0.00017 -1.08341 D22 3.09346 0.00001 0.00078 -0.00019 0.00059 3.09405 D23 -1.03135 0.00000 0.00062 -0.00029 0.00033 -1.03102 D24 1.06436 0.00000 0.00062 -0.00029 0.00033 1.06469 D25 -1.09747 0.00002 0.00069 0.00025 0.00094 -1.09652 D26 1.06091 0.00000 0.00052 0.00015 0.00068 1.06159 D27 -3.12657 0.00001 0.00053 0.00015 0.00068 -3.12589 D28 0.22974 -0.00003 -0.00140 -0.00207 -0.00347 0.22627 D29 2.31091 -0.00003 -0.00104 -0.00216 -0.00320 2.30771 D30 -1.85955 -0.00002 -0.00088 -0.00201 -0.00289 -1.86244 D31 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10407 D32 -0.94552 -0.00002 -0.00022 -0.00022 -0.00044 -0.94596 D33 1.08358 -0.00001 -0.00005 -0.00012 -0.00018 1.08341 D34 1.03135 0.00000 -0.00062 0.00029 -0.00033 1.03102 D35 -3.09346 -0.00001 -0.00079 0.00019 -0.00060 -3.09405 D36 -1.06435 0.00000 -0.00062 0.00029 -0.00033 -1.06468 D37 -1.06091 0.00000 -0.00052 -0.00015 -0.00068 -1.06158 D38 1.09747 -0.00002 -0.00069 -0.00025 -0.00095 1.09653 D39 3.12658 -0.00001 -0.00053 -0.00016 -0.00068 3.12590 D40 -2.14528 0.00002 0.00039 0.00073 0.00111 -2.14417 D41 0.99624 0.00002 0.00036 0.00017 0.00053 0.99678 D42 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01544 D43 3.12550 0.00000 0.00010 -0.00009 0.00001 3.12551 D44 2.13336 0.00000 0.00030 0.00062 0.00092 2.13428 D45 -1.00829 0.00000 0.00027 0.00007 0.00034 -1.00795 D46 -1.08183 0.00001 -0.00008 0.00017 0.00008 -1.08175 D47 1.04149 0.00002 0.00013 0.00021 0.00034 1.04183 D48 3.07861 0.00000 0.00002 -0.00011 -0.00009 3.07852 D49 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D50 -1.03966 0.00002 0.00016 0.00027 0.00043 -1.03922 D51 0.99746 -0.00001 0.00006 -0.00005 0.00000 0.99746 D52 0.95500 -0.00001 -0.00025 -0.00003 -0.00028 0.95472 D53 3.07832 0.00000 -0.00003 0.00002 -0.00002 3.07830 D54 -1.16775 -0.00002 -0.00014 -0.00031 -0.00045 -1.16820 D55 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14093 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14152 0.00000 -0.00003 -0.00057 -0.00060 3.14093 D59 -0.99624 -0.00002 -0.00036 -0.00017 -0.00053 -0.99678 D60 -3.12550 0.00000 -0.00011 0.00009 -0.00001 -3.12551 D61 1.00829 0.00000 -0.00027 -0.00007 -0.00034 1.00795 D62 2.14528 -0.00002 -0.00039 -0.00073 -0.00111 2.14417 D63 0.01603 0.00000 -0.00013 -0.00046 -0.00059 0.01544 D64 -2.13336 0.00000 -0.00030 -0.00062 -0.00092 -2.13429 D65 -1.04149 -0.00002 -0.00013 -0.00021 -0.00034 -1.04183 D66 -3.07861 0.00000 -0.00002 0.00011 0.00009 -3.07852 D67 1.08183 -0.00001 0.00008 -0.00017 -0.00009 1.08175 D68 -3.07832 0.00000 0.00003 -0.00002 0.00002 -3.07830 D69 1.16775 0.00002 0.00014 0.00031 0.00045 1.16820 D70 -0.95499 0.00001 0.00025 0.00003 0.00027 -0.95472 D71 1.03966 -0.00002 -0.00016 -0.00027 -0.00044 1.03923 D72 -0.99746 0.00001 -0.00006 0.00005 -0.00001 -0.99746 D73 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10970 0.00000 -0.00027 0.00021 -0.00006 -2.10976 D76 2.10426 0.00000 -0.00003 0.00007 0.00004 2.10429 D77 2.10969 0.00000 0.00027 -0.00021 0.00006 2.10975 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06923 0.00000 0.00024 -0.00014 0.00010 -2.06914 D80 -2.10426 0.00000 0.00003 -0.00007 -0.00004 -2.10430 D81 2.06923 0.00000 -0.00024 0.00014 -0.00009 2.06913 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008091 0.001800 NO RMS Displacement 0.001177 0.001200 YES Predicted change in Energy=-1.409515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301028 -0.000929 0.285689 2 6 0 -0.397328 -0.776549 -0.761974 3 6 0 -0.397807 0.777484 -0.760770 4 1 0 -2.197142 -0.001744 1.380599 5 1 0 -0.305709 -1.186761 -1.775343 6 1 0 -0.306440 1.189321 -1.773503 7 1 0 -3.362173 -0.001042 0.008281 8 8 0 -1.684584 1.143266 -0.269944 9 8 0 -1.683878 -1.143883 -0.271712 10 6 0 0.773600 1.294795 0.111353 11 1 0 0.754513 2.388052 0.146379 12 6 0 0.674906 0.668458 1.482827 13 1 0 0.609385 1.275949 2.381389 14 6 0 0.675319 -0.670338 1.481790 15 1 0 0.610174 -1.279261 2.379409 16 6 0 0.774399 -1.294488 0.109346 17 1 0 0.755987 -2.387810 0.142678 18 6 0 2.077240 -0.776932 -0.568877 19 1 0 2.137627 -1.166657 -1.593014 20 1 0 2.944494 -1.168802 -0.028986 21 6 0 2.076760 0.779096 -0.567670 22 1 0 2.136908 1.170446 -1.591202 23 1 0 2.943772 1.170663 -0.027170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307218 0.000000 3 C 2.307218 1.554033 0.000000 4 H 1.099828 2.903493 2.903492 0.000000 5 H 3.104085 1.097080 2.212712 3.865456 0.000000 6 H 3.104086 2.212712 1.097080 3.865456 2.376083 7 H 1.096806 3.159906 3.159906 1.800154 3.732186 8 O 1.413476 2.363220 1.424957 2.073175 3.097829 9 O 1.413476 1.424957 2.363220 2.073175 2.040121 10 C 3.341053 2.534608 1.549324 3.480993 3.298886 11 H 3.881104 3.488057 2.178231 3.993331 4.194803 12 C 3.276798 2.876954 2.489243 2.950980 3.875450 13 H 3.806952 3.886766 3.337075 3.242017 4.917393 14 C 3.276799 2.489242 2.876954 2.950982 3.440643 15 H 3.806954 3.337075 3.886767 3.242021 4.255509 16 C 3.341054 1.549324 2.534608 3.480996 2.174923 17 H 3.881107 2.178231 3.488057 3.993336 2.499704 18 C 4.527880 2.482091 2.928975 4.761483 2.702215 19 H 4.958841 2.696073 3.301627 5.384202 2.450213 20 H 5.383163 3.443676 3.936307 5.457598 3.689702 21 C 4.527879 2.928975 2.482091 4.761481 3.316508 22 H 4.958842 3.301630 2.696074 5.384201 3.399516 23 H 5.383162 3.936307 3.443676 5.457595 4.378661 6 7 8 9 10 6 H 0.000000 7 H 3.732188 0.000000 8 O 2.040120 2.049672 0.000000 9 O 3.097831 2.049672 2.287150 0.000000 10 C 2.174923 4.335255 2.492191 3.483258 0.000000 11 H 2.499704 4.761717 2.769839 4.312206 1.093984 12 C 3.440643 4.349773 2.977388 3.453527 1.510954 13 H 4.255510 4.799544 3.508485 4.260703 2.276046 14 C 3.875450 4.349774 3.453530 2.977385 2.397813 15 H 4.917393 4.799545 4.260707 3.508481 3.434612 16 C 3.298885 4.335256 3.483260 2.492190 2.589284 17 H 4.194802 4.761718 4.312207 2.769839 3.682780 18 C 3.316505 5.524702 4.234128 3.790642 2.540521 19 H 3.399511 5.845563 4.657849 4.043546 3.290013 20 H 4.378659 6.413977 5.179969 4.634799 3.286607 21 C 2.702214 5.524702 3.790642 4.234128 1.557320 22 H 2.450212 5.845564 4.043546 4.657851 2.184666 23 H 3.689701 6.413976 4.634799 5.179967 2.178128 11 12 13 14 15 11 H 0.000000 12 C 2.179320 0.000000 13 H 2.500621 1.086624 0.000000 14 C 3.338165 1.338797 2.145148 0.000000 15 H 4.296097 2.145148 2.555211 1.086624 0.000000 16 C 3.682780 2.397813 3.434612 1.510954 2.276046 17 H 4.775864 3.338165 4.296097 2.179320 2.500621 18 C 3.504044 2.874923 3.882395 2.486358 3.331217 19 H 4.192190 3.868851 4.908944 3.440799 4.257457 20 H 4.180668 3.288181 4.152042 2.771293 3.355833 21 C 2.201578 2.486358 3.331217 2.874923 3.882394 22 H 2.532345 3.440799 4.257457 3.868851 4.908944 23 H 2.510978 2.771291 3.355832 3.288179 4.152039 16 17 18 19 20 16 C 0.000000 17 H 1.093984 0.000000 18 C 1.557320 2.201578 0.000000 19 H 2.184665 2.532345 1.097447 0.000000 20 H 2.178128 2.510978 1.094154 1.759893 0.000000 21 C 2.540521 3.504044 1.556028 2.200225 2.199420 22 H 3.290014 4.192191 2.200225 2.337104 2.926567 23 H 3.286606 4.180667 2.199420 2.926568 2.339466 21 22 23 21 C 0.000000 22 H 1.097447 0.000000 23 H 1.094154 1.759893 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 -2.343780 0.000000 0.283861 2 6 0 -0.440519 -0.777016 -0.763564 3 6 0 -0.440519 0.777017 -0.763562 4 1 0 -2.239685 0.000000 1.378752 5 1 0 -0.349220 -1.188040 -1.776633 6 1 0 -0.349218 1.188043 -1.776630 7 1 0 -3.404978 -0.000001 0.006656 8 8 0 -1.727089 1.143575 -0.272773 9 8 0 -1.727088 -1.143575 -0.272773 10 6 0 0.731214 1.294642 0.107937 11 1 0 0.712470 2.387932 0.142121 12 6 0 0.632589 0.669396 1.479914 13 1 0 0.567426 1.277601 2.378019 14 6 0 0.632590 -0.669401 1.479912 15 1 0 0.567428 -1.277610 2.378014 16 6 0 0.731215 -1.294642 0.107933 17 1 0 0.712472 -2.387932 0.142113 18 6 0 2.034086 -0.778012 -0.570939 19 1 0 2.094157 -1.168548 -1.594786 20 1 0 2.901322 -1.169732 -0.030911 21 6 0 2.034085 0.778016 -0.570935 22 1 0 2.094158 1.168556 -1.594781 23 1 0 2.901320 1.169734 -0.030904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404777 1.1623218 1.0593412 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 674.9082212980 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\Final endo product B3LYP optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000216 0.000000 Ang= 0.02 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) = -500.585709212 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 0.000021554 -0.000000017 -0.000000207 2 6 0.000043357 0.000162536 -0.000033834 3 6 0.000043474 -0.000162474 -0.000034110 4 1 -0.000026026 0.000000046 -0.000056773 5 1 0.000001956 0.000024313 0.000025017 6 1 0.000001965 -0.000024362 0.000024963 7 1 0.000045507 0.000000013 -0.000008629 8 8 -0.000062149 0.000090106 0.000071108 9 8 -0.000062117 -0.000090219 0.000070909 10 6 0.000010062 0.000039840 -0.000097636 11 1 -0.000002862 -0.000042194 0.000003735 12 6 -0.000015007 -0.000119545 0.000035734 13 1 -0.000003917 0.000032824 0.000013300 14 6 -0.000015066 0.000119465 0.000035925 15 1 -0.000003896 -0.000032839 0.000013243 16 6 0.000010076 -0.000039672 -0.000097680 17 1 -0.000002888 0.000042190 0.000003797 18 6 0.000018968 -0.000024439 0.000027058 19 1 0.000003277 0.000002505 0.000006960 20 1 -0.000014252 0.000007194 -0.000018465 21 6 0.000018954 0.000024415 0.000027117 22 1 0.000003270 -0.000002510 0.000006954 23 1 -0.000014241 -0.000007176 -0.000018489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162536 RMS 0.000049164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108697 RMS 0.000020850 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.82D-06 DEPred=-1.41D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9436D-02 Trust test= 1.29D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03034 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04843 0.04894 Eigenvalues --- 0.04943 0.05012 0.05502 0.06535 0.06873 Eigenvalues --- 0.07487 0.07567 0.07741 0.07930 0.08388 Eigenvalues --- 0.08430 0.08788 0.09268 0.10145 0.10594 Eigenvalues --- 0.11746 0.12149 0.12701 0.15070 0.16000 Eigenvalues --- 0.16847 0.18526 0.21787 0.24076 0.24229 Eigenvalues --- 0.25536 0.25909 0.27387 0.28070 0.28694 Eigenvalues --- 0.30306 0.32823 0.32905 0.33014 0.33127 Eigenvalues --- 0.33195 0.33214 0.33376 0.33380 0.33822 Eigenvalues --- 0.34202 0.35747 0.35931 0.36214 0.37056 Eigenvalues --- 0.39064 0.39538 0.52408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.50952318D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36330 -0.41483 0.03738 0.01448 -0.00034 Iteration 1 RMS(Cart)= 0.00071056 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R2 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R3 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R4 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R5 2.93670 -0.00011 -0.00006 -0.00038 -0.00044 2.93626 R6 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R7 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R9 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R10 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R12 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R13 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R14 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R15 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R16 2.52996 -0.00007 0.00000 -0.00009 -0.00009 2.52987 R17 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R18 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R19 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R20 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R21 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R22 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R23 2.94047 -0.00001 -0.00004 -0.00005 -0.00009 2.94038 R24 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R25 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 A1 1.92109 0.00000 0.00039 -0.00026 0.00013 1.92123 A2 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A3 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A4 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A5 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A6 1.88507 0.00004 0.00005 0.00044 0.00049 1.88556 A7 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A8 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A9 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A10 1.87215 0.00000 0.00016 -0.00002 0.00015 1.87229 A11 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A12 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A13 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A14 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A15 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A16 1.87215 0.00000 0.00016 -0.00002 0.00015 1.87229 A17 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A18 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A19 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A20 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A21 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A22 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A23 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A24 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A25 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A26 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A27 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A28 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A29 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A30 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A31 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A32 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A33 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A34 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A35 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A36 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A37 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A38 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A39 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A40 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A41 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A44 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A45 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A46 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A47 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A48 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A49 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A50 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 D1 1.73468 0.00002 0.00126 0.00182 0.00308 1.73777 D2 -2.43692 0.00001 0.00162 0.00144 0.00305 -2.43387 D3 -0.37779 0.00001 0.00171 0.00124 0.00295 -0.37484 D4 -1.73469 -0.00002 -0.00126 -0.00182 -0.00308 -1.73777 D5 2.43692 -0.00001 -0.00161 -0.00144 -0.00305 2.43387 D6 0.37779 -0.00001 -0.00171 -0.00124 -0.00295 0.37484 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02511 0.00001 0.00022 0.00005 0.00027 2.02538 D9 -2.12042 0.00000 -0.00014 0.00006 -0.00009 -2.12051 D10 -2.02511 -0.00001 -0.00022 -0.00005 -0.00027 -2.02538 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13766 -0.00001 -0.00036 0.00000 -0.00035 2.13730 D13 2.12042 0.00000 0.00014 -0.00005 0.00009 2.12050 D14 -2.13766 0.00001 0.00036 0.00000 0.00036 -2.13730 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22627 0.00001 0.00099 0.00078 0.00177 -0.22450 D17 -2.30771 0.00001 0.00092 0.00078 0.00170 -2.30601 D18 1.86244 0.00002 0.00085 0.00088 0.00172 1.86416 D19 0.94596 0.00002 0.00014 0.00016 0.00029 0.94626 D20 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D21 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D22 3.09405 0.00001 0.00017 0.00007 0.00024 3.09430 D23 -1.03102 -0.00001 0.00009 -0.00015 -0.00007 -1.03109 D24 1.06469 -0.00001 0.00010 -0.00003 0.00006 1.06475 D25 -1.09652 0.00000 0.00025 -0.00003 0.00022 -1.09630 D26 1.06159 -0.00002 0.00017 -0.00025 -0.00009 1.06150 D27 -3.12589 -0.00002 0.00018 -0.00013 0.00004 -3.12585 D28 0.22627 -0.00001 -0.00099 -0.00078 -0.00177 0.22450 D29 2.30771 -0.00001 -0.00092 -0.00078 -0.00170 2.30601 D30 -1.86244 -0.00002 -0.00085 -0.00088 -0.00173 -1.86416 D31 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D32 -0.94596 -0.00002 -0.00014 -0.00016 -0.00030 -0.94626 D33 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D34 1.03102 0.00001 -0.00009 0.00015 0.00007 1.03109 D35 -3.09405 -0.00001 -0.00017 -0.00007 -0.00024 -3.09430 D36 -1.06468 0.00001 -0.00010 0.00003 -0.00006 -1.06475 D37 -1.06158 0.00002 -0.00017 0.00025 0.00009 -1.06150 D38 1.09653 0.00000 -0.00025 0.00003 -0.00022 1.09630 D39 3.12590 0.00002 -0.00018 0.00013 -0.00004 3.12585 D40 -2.14417 0.00001 0.00034 0.00013 0.00047 -2.14370 D41 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D42 -0.01544 0.00000 0.00018 -0.00003 0.00014 -0.01529 D43 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D44 2.13428 -0.00001 0.00027 -0.00002 0.00025 2.13453 D45 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D46 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D47 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D48 3.07852 0.00001 -0.00004 0.00011 0.00008 3.07860 D49 3.12038 0.00001 0.00007 -0.00002 0.00006 3.12044 D50 -1.03922 0.00000 0.00016 -0.00011 0.00004 -1.03918 D51 0.99746 0.00000 -0.00001 0.00000 -0.00002 0.99745 D52 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D53 3.07830 0.00000 0.00003 -0.00006 -0.00003 3.07828 D54 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D55 -3.14093 0.00000 0.00020 0.00001 0.00021 -3.14072 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14093 0.00000 -0.00020 -0.00001 -0.00021 3.14072 D59 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D60 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D61 1.00795 0.00001 -0.00007 0.00003 -0.00005 1.00791 D62 2.14417 -0.00001 -0.00034 -0.00013 -0.00047 2.14370 D63 0.01544 0.00000 -0.00018 0.00003 -0.00014 0.01529 D64 -2.13429 0.00001 -0.00027 0.00002 -0.00025 -2.13453 D65 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D66 -3.07852 -0.00001 0.00004 -0.00011 -0.00008 -3.07860 D67 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D68 -3.07830 0.00000 -0.00003 0.00006 0.00002 -3.07827 D69 1.16820 0.00000 0.00014 -0.00005 0.00008 1.16828 D70 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D71 1.03923 0.00000 -0.00016 0.00011 -0.00004 1.03918 D72 -0.99746 0.00000 0.00001 0.00000 0.00002 -0.99745 D73 -3.12038 -0.00001 -0.00007 0.00002 -0.00006 -3.12044 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D76 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D77 2.10975 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06914 0.00000 0.00002 0.00008 0.00010 -2.06904 D80 -2.10430 -0.00001 -0.00002 -0.00009 -0.00010 -2.10440 D81 2.06913 0.00000 -0.00002 -0.00008 -0.00010 2.06904 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005457 0.001800 NO RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-3.050074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301551 -0.000930 0.285652 2 6 0 -0.397333 -0.776433 -0.761531 3 6 0 -0.397812 0.777369 -0.760327 4 1 0 -2.200030 -0.001746 1.380700 5 1 0 -0.306230 -1.186520 -1.774971 6 1 0 -0.306961 1.189081 -1.773131 7 1 0 -3.362013 -0.001040 0.005830 8 8 0 -1.684129 1.143516 -0.268525 9 8 0 -1.683423 -1.144135 -0.270297 10 6 0 0.773951 1.294708 0.111288 11 1 0 0.754804 2.387923 0.146284 12 6 0 0.675198 0.668434 1.482863 13 1 0 0.609462 1.276110 2.381316 14 6 0 0.675611 -0.670314 1.481826 15 1 0 0.610251 -1.279421 2.379336 16 6 0 0.774749 -1.294400 0.109281 17 1 0 0.756277 -2.387679 0.142583 18 6 0 2.077480 -0.776908 -0.569084 19 1 0 2.137738 -1.166634 -1.593230 20 1 0 2.944829 -1.168806 -0.029402 21 6 0 2.077001 0.779071 -0.567878 22 1 0 2.137018 1.170422 -1.591419 23 1 0 2.944108 1.170667 -0.027588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307389 0.000000 3 C 2.307388 1.553802 0.000000 4 H 1.099744 2.904997 2.904997 0.000000 5 H 3.103723 1.097056 2.212408 3.866320 0.000000 6 H 3.103724 2.212408 1.097056 3.866320 2.375602 7 H 1.096759 3.159020 3.159020 1.800131 3.730205 8 O 1.413534 2.363282 1.424971 2.073095 3.097911 9 O 1.413534 1.424971 2.363282 2.073095 2.040222 10 C 3.341825 2.534432 1.549317 3.483786 3.298675 11 H 3.881668 3.487792 2.178154 3.995666 4.194479 12 C 3.277560 2.876677 2.489000 2.954067 3.875247 13 H 3.807445 3.886394 3.336656 3.244595 4.917089 14 C 3.277560 2.489000 2.876677 2.954068 3.440524 15 H 3.807446 3.336656 3.886395 3.244596 4.255213 16 C 3.341825 1.549317 2.534432 3.483787 2.174986 17 H 3.881669 2.178154 3.487792 3.995667 2.499744 18 C 4.528646 2.482285 2.929065 4.764412 2.702595 19 H 4.959471 2.696399 3.301801 5.386785 2.450796 20 H 5.384022 3.443838 3.936381 5.460768 3.690083 21 C 4.528645 2.929066 2.482285 4.764412 3.316687 22 H 4.959471 3.301802 2.696399 5.386785 3.399754 23 H 5.384022 3.936381 3.443838 5.460767 4.378855 6 7 8 9 10 6 H 0.000000 7 H 3.730206 0.000000 8 O 2.040222 2.049531 0.000000 9 O 3.097911 2.049531 2.287651 0.000000 10 C 2.174986 4.335468 2.491841 3.483138 0.000000 11 H 2.499744 4.761833 2.769297 4.312067 1.093942 12 C 3.440524 4.350735 2.976489 3.452835 1.511023 13 H 4.255213 4.800694 3.507107 4.259807 2.276056 14 C 3.875247 4.350735 3.452836 2.976488 2.397781 15 H 4.917089 4.800695 4.259809 3.507106 3.434674 16 C 3.298674 4.335469 3.483138 2.491841 2.589109 17 H 4.194479 4.761834 4.312067 2.769297 3.682563 18 C 3.316686 5.524544 4.234154 3.790584 2.540411 19 H 3.399752 5.844901 4.658143 4.043752 3.289909 20 H 4.378854 6.414139 5.179890 4.634583 3.286549 21 C 2.702595 5.524544 3.790584 4.234154 1.557268 22 H 2.450796 5.844902 4.043752 4.658144 2.184630 23 H 3.690082 6.414139 4.634583 5.179889 2.178130 11 12 13 14 15 11 H 0.000000 12 C 2.179317 0.000000 13 H 2.500525 1.086650 0.000000 14 C 3.338076 1.338748 2.145232 0.000000 15 H 4.296141 2.145232 2.555532 1.086650 0.000000 16 C 3.682563 2.397781 3.434674 1.511023 2.276056 17 H 4.775604 3.338076 4.296141 2.179317 2.500525 18 C 3.503909 2.875047 3.882630 2.486530 3.331435 19 H 4.192051 3.868960 4.909139 3.440948 4.257608 20 H 4.180597 3.288407 4.152482 2.771580 3.356264 21 C 2.201507 2.486530 3.331435 2.875047 3.882630 22 H 2.532278 3.440948 4.257607 3.868960 4.909139 23 H 2.510975 2.771579 3.356264 3.288406 4.152481 16 17 18 19 20 16 C 0.000000 17 H 1.093942 0.000000 18 C 1.557268 2.201507 0.000000 19 H 2.184630 2.532279 1.097449 0.000000 20 H 2.178130 2.510975 1.094136 1.759818 0.000000 21 C 2.540411 3.503909 1.555980 2.200184 2.199388 22 H 3.289910 4.192051 2.200184 2.337057 2.926507 23 H 3.286549 4.180597 2.199388 2.926507 2.339473 21 22 23 21 C 0.000000 22 H 1.097449 0.000000 23 H 1.094136 1.759818 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 -2.344553 0.000000 0.282751 2 6 0 -0.440414 -0.776901 -0.763537 3 6 0 -0.440414 0.776901 -0.763537 4 1 0 -2.243201 0.000000 1.377815 5 1 0 -0.349280 -1.187800 -1.776646 6 1 0 -0.349280 1.187802 -1.776645 7 1 0 -3.404972 0.000000 0.002766 8 8 0 -1.726693 1.143826 -0.272217 9 8 0 -1.726692 -1.143826 -0.272217 10 6 0 0.731375 1.294554 0.107858 11 1 0 0.712560 2.387802 0.142005 12 6 0 0.632217 0.669373 1.479903 13 1 0 0.566531 1.277765 2.377875 14 6 0 0.632218 -0.669375 1.479902 15 1 0 0.566532 -1.277767 2.377874 16 6 0 0.731375 -1.294554 0.107857 17 1 0 0.712560 -2.387802 0.142002 18 6 0 2.034370 -0.777989 -0.570708 19 1 0 2.094665 -1.168527 -1.594543 20 1 0 2.901515 -1.169736 -0.030589 21 6 0 2.034370 0.777990 -0.570707 22 1 0 2.094666 1.168530 -1.594542 23 1 0 2.901514 1.169737 -0.030587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 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 674.9065951861 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\Final endo product B3LYP optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= 0.01 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) = -500.585709605 A.U. after 7 cycles NFock= 7 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 0.000005572 0.000000039 -0.000061231 2 6 0.000054552 0.000080708 -0.000014186 3 6 0.000054600 -0.000080659 -0.000014319 4 1 -0.000010315 0.000000002 -0.000002619 5 1 0.000007982 0.000006601 0.000004903 6 1 0.000007985 -0.000006606 0.000004889 7 1 -0.000015291 -0.000000026 0.000024414 8 8 -0.000044593 -0.000012018 0.000043212 9 8 -0.000044611 0.000011936 0.000043216 10 6 -0.000002381 0.000023991 -0.000057449 11 1 -0.000002299 -0.000014767 0.000005200 12 6 -0.000000963 -0.000042741 0.000020852 13 1 -0.000001164 0.000010634 0.000005278 14 6 -0.000000980 0.000042707 0.000020921 15 1 -0.000001158 -0.000010640 0.000005261 16 6 -0.000002377 -0.000023898 -0.000057488 17 1 -0.000002308 0.000014757 0.000005222 18 6 0.000011519 -0.000031270 0.000010920 19 1 -0.000003089 0.000002538 0.000004392 20 1 -0.000009546 0.000003084 -0.000003372 21 6 0.000011498 0.000031261 0.000010979 22 1 -0.000003091 -0.000002545 0.000004387 23 1 -0.000009541 -0.000003086 -0.000003383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080708 RMS 0.000026429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065235 RMS 0.000011348 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.93D-07 DEPred=-3.05D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.76D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03007 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05009 0.05537 0.06535 0.06861 Eigenvalues --- 0.07556 0.07568 0.07741 0.07968 0.08391 Eigenvalues --- 0.08436 0.08779 0.09681 0.10147 0.10460 Eigenvalues --- 0.11749 0.12152 0.12474 0.14614 0.16000 Eigenvalues --- 0.16845 0.18528 0.20193 0.24229 0.24741 Eigenvalues --- 0.25535 0.25778 0.27418 0.28070 0.28620 Eigenvalues --- 0.30132 0.32892 0.32905 0.33014 0.33171 Eigenvalues --- 0.33195 0.33231 0.33337 0.33380 0.33825 Eigenvalues --- 0.34523 0.35056 0.35938 0.36214 0.36341 Eigenvalues --- 0.39070 0.39352 0.51284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.00358173D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12417 -0.03059 -0.17791 0.07863 0.00571 Iteration 1 RMS(Cart)= 0.00014089 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R2 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R3 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R4 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R5 2.93626 -0.00007 -0.00020 -0.00013 -0.00033 2.93593 R6 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R7 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 R8 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R10 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 R11 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R13 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R14 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R15 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R16 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R17 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R18 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R19 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R20 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R21 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R22 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R23 2.94038 0.00002 -0.00001 0.00008 0.00007 2.94045 R24 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R25 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 A1 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A2 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A3 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A4 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A5 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A6 1.88556 -0.00001 0.00003 0.00001 0.00005 1.88561 A7 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A8 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A9 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A10 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A11 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A12 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A13 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A14 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A15 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A16 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A17 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A18 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A19 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A20 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A21 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A22 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A23 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A24 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A25 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A26 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A27 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A28 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A29 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A30 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A31 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A32 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A33 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A34 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A35 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A36 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A37 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A38 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A39 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A40 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A41 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A44 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A45 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A46 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A47 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A48 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A49 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A50 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 D1 1.73777 0.00000 0.00028 0.00028 0.00056 1.73833 D2 -2.43387 -0.00001 0.00034 0.00008 0.00042 -2.43345 D3 -0.37484 0.00001 0.00040 0.00028 0.00068 -0.37416 D4 -1.73777 0.00000 -0.00028 -0.00028 -0.00056 -1.73833 D5 2.43387 0.00001 -0.00034 -0.00008 -0.00042 2.43345 D6 0.37484 -0.00001 -0.00040 -0.00028 -0.00068 0.37416 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02538 0.00000 -0.00001 0.00010 0.00009 2.02547 D9 -2.12051 0.00000 0.00003 0.00000 0.00003 -2.12048 D10 -2.02538 0.00000 0.00001 -0.00010 -0.00009 -2.02547 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D13 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D14 -2.13730 0.00000 -0.00004 0.00010 0.00007 -2.13724 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22450 0.00000 0.00023 0.00016 0.00040 -0.22410 D17 -2.30601 0.00001 0.00027 0.00011 0.00039 -2.30562 D18 1.86416 0.00001 0.00029 0.00015 0.00044 1.86460 D19 0.94626 0.00000 0.00004 0.00000 0.00005 0.94630 D20 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D21 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D22 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D23 -1.03109 0.00000 -0.00007 -0.00003 -0.00009 -1.03118 D24 1.06475 0.00000 -0.00003 0.00004 0.00001 1.06476 D25 -1.09630 0.00000 -0.00003 0.00004 0.00001 -1.09629 D26 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D27 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D28 0.22450 0.00000 -0.00024 -0.00016 -0.00040 0.22410 D29 2.30601 -0.00001 -0.00027 -0.00011 -0.00039 2.30562 D30 -1.86416 -0.00001 -0.00029 -0.00015 -0.00044 -1.86460 D31 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D32 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94630 D33 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D34 1.03109 0.00000 0.00007 0.00003 0.00009 1.03118 D35 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D36 -1.06475 0.00000 0.00003 -0.00004 -0.00001 -1.06476 D37 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D38 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D39 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D40 -2.14370 0.00000 0.00009 -0.00006 0.00003 -2.14366 D41 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D42 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D43 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12538 D44 2.13453 0.00000 0.00003 -0.00004 -0.00002 2.13452 D45 -1.00791 -0.00001 -0.00005 0.00000 -0.00004 -1.00795 D46 -1.08160 0.00001 0.00005 0.00005 0.00009 -1.08150 D47 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D48 3.07860 0.00000 0.00000 0.00006 0.00007 3.07867 D49 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D50 -1.03918 0.00000 0.00001 -0.00004 -0.00003 -1.03921 D51 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D52 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D53 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D54 -1.16828 0.00000 0.00001 0.00001 0.00002 -1.16827 D55 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D59 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D60 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12538 D61 1.00791 0.00001 0.00005 0.00000 0.00004 1.00795 D62 2.14370 0.00000 -0.00009 0.00006 -0.00003 2.14366 D63 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D64 -2.13453 0.00000 -0.00003 0.00004 0.00002 -2.13452 D65 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D66 -3.07860 0.00000 0.00000 -0.00006 -0.00007 -3.07867 D67 1.08160 -0.00001 -0.00005 -0.00005 -0.00009 1.08150 D68 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D69 1.16828 0.00000 -0.00001 -0.00001 -0.00002 1.16827 D70 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D71 1.03918 0.00000 -0.00001 0.00004 0.00003 1.03921 D72 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D73 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10975 0.00000 0.00003 0.00001 0.00004 -2.10971 D76 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D77 2.10975 0.00000 -0.00003 -0.00001 -0.00004 2.10971 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D80 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D81 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001160 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-4.758266D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4135 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5538 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,9) 1.425 -DE/DX = 0.0001 ! ! R8 R(2,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,8) 1.425 -DE/DX = 0.0001 ! ! R11 R(3,10) 1.5493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0939 -DE/DX = 0.0 ! ! R13 R(10,12) 1.511 -DE/DX = 0.0 ! ! R14 R(10,21) 1.5573 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0867 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3387 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0867 -DE/DX = 0.0 ! ! R18 R(14,16) 1.511 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0939 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5573 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0974 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0941 -DE/DX = 0.0 ! ! R23 R(18,21) 1.556 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0974 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0941 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0783 -DE/DX = 0.0 ! ! A2 A(4,1,8) 110.5274 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.5274 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.8078 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.8078 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.0349 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9964 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9215 -DE/DX = 0.0 ! ! A9 A(3,2,16) 109.5189 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.2745 -DE/DX = 0.0 ! ! A11 A(5,2,16) 109.3555 -DE/DX = 0.0 ! ! A12 A(9,2,16) 113.7505 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9964 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9215 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.5189 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.2745 -DE/DX = 0.0 ! ! A17 A(6,3,10) 109.3555 -DE/DX = 0.0 ! ! A18 A(8,3,10) 113.7505 -DE/DX = 0.0 ! ! A19 A(1,8,3) 108.7576 -DE/DX = 0.0 ! ! A20 A(1,9,2) 108.7576 -DE/DX = 0.0 ! ! A21 A(3,10,11) 109.7826 -DE/DX = 0.0 ! ! A22 A(3,10,12) 108.8345 -DE/DX = 0.0 ! ! A23 A(3,10,21) 106.0767 -DE/DX = 0.0 ! ! A24 A(11,10,12) 112.5824 -DE/DX = 0.0 ! ! A25 A(11,10,21) 111.0691 -DE/DX = 0.0 ! ! A26 A(12,10,21) 108.2598 -DE/DX = 0.0 ! ! A27 A(10,12,13) 121.5122 -DE/DX = 0.0 ! ! A28 A(10,12,14) 114.4404 -DE/DX = 0.0 ! ! A29 A(13,12,14) 124.0474 -DE/DX = 0.0 ! ! A30 A(12,14,15) 124.0474 -DE/DX = 0.0 ! ! A31 A(12,14,16) 114.4404 -DE/DX = 0.0 ! ! A32 A(15,14,16) 121.5122 -DE/DX = 0.0 ! ! A33 A(2,16,14) 108.8345 -DE/DX = 0.0 ! ! A34 A(2,16,17) 109.7826 -DE/DX = 0.0 ! ! A35 A(2,16,18) 106.0767 -DE/DX = 0.0 ! ! A36 A(14,16,17) 112.5824 -DE/DX = 0.0 ! ! A37 A(14,16,18) 108.2598 -DE/DX = 0.0 ! ! A38 A(17,16,18) 111.0691 -DE/DX = 0.0 ! ! A39 A(16,18,19) 109.5385 -DE/DX = 0.0 ! ! A40 A(16,18,20) 109.2239 -DE/DX = 0.0 ! ! A41 A(16,18,21) 109.3727 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.8328 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.8462 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.98 -DE/DX = 0.0 ! ! A45 A(10,21,18) 109.3727 -DE/DX = 0.0 ! ! A46 A(10,21,22) 109.5385 -DE/DX = 0.0 ! ! A47 A(10,21,23) 109.2239 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.8462 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.98 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.8328 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 99.5667 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -139.4505 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -21.4768 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -99.5668 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 139.4505 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 21.4767 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 116.0455 -DE/DX = 0.0 ! ! D9 D(5,2,3,10) -121.496 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -116.0456 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 122.4584 -DE/DX = 0.0 ! ! D13 D(16,2,3,6) 121.4959 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) -122.4585 -DE/DX = 0.0 ! ! D15 D(16,2,3,10) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -12.8629 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -132.1245 -DE/DX = 0.0 ! ! D18 D(16,2,9,1) 106.8088 -DE/DX = 0.0 ! ! D19 D(3,2,16,14) 54.2165 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) 177.8495 -DE/DX = 0.0 ! ! D21 D(3,2,16,18) -62.068 -DE/DX = 0.0 ! ! D22 D(5,2,16,14) 177.2901 -DE/DX = 0.0 ! ! D23 D(5,2,16,17) -59.0769 -DE/DX = 0.0 ! ! D24 D(5,2,16,18) 61.0056 -DE/DX = 0.0 ! ! D25 D(9,2,16,14) -62.8135 -DE/DX = 0.0 ! ! D26 D(9,2,16,17) 60.8195 -DE/DX = 0.0 ! ! D27 D(9,2,16,18) -179.098 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 12.8629 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 132.1246 -DE/DX = 0.0 ! ! D30 D(10,3,8,1) -106.8087 -DE/DX = 0.0 ! ! D31 D(2,3,10,11) -177.8494 -DE/DX = 0.0 ! ! D32 D(2,3,10,12) -54.2165 -DE/DX = 0.0 ! ! D33 D(2,3,10,21) 62.068 -DE/DX = 0.0 ! ! D34 D(6,3,10,11) 59.077 -DE/DX = 0.0 ! ! D35 D(6,3,10,12) -177.2901 -DE/DX = 0.0 ! ! D36 D(6,3,10,21) -61.0056 -DE/DX = 0.0 ! ! D37 D(8,3,10,11) -60.8194 -DE/DX = 0.0 ! ! D38 D(8,3,10,12) 62.8135 -DE/DX = 0.0 ! ! D39 D(8,3,10,21) 179.098 -DE/DX = 0.0 ! ! D40 D(3,10,12,13) -122.8248 -DE/DX = 0.0 ! ! D41 D(3,10,12,14) 57.1265 -DE/DX = 0.0 ! ! D42 D(11,10,12,13) -0.8762 -DE/DX = 0.0 ! ! D43 D(11,10,12,14) 179.0751 -DE/DX = 0.0 ! ! D44 D(21,10,12,13) 122.2997 -DE/DX = 0.0 ! ! D45 D(21,10,12,14) -57.749 -DE/DX = 0.0 ! ! D46 D(3,10,21,18) -61.9709 -DE/DX = 0.0 ! ! D47 D(3,10,21,22) 59.7006 -DE/DX = 0.0 ! ! D48 D(3,10,21,23) 176.3908 -DE/DX = 0.0 ! ! D49 D(11,10,21,18) 178.7878 -DE/DX = 0.0 ! ! D50 D(11,10,21,22) -59.5407 -DE/DX = 0.0 ! ! D51 D(11,10,21,23) 57.1495 -DE/DX = 0.0 ! ! D52 D(12,10,21,18) 54.7007 -DE/DX = 0.0 ! ! D53 D(12,10,21,22) 176.3722 -DE/DX = 0.0 ! ! D54 D(12,10,21,23) -66.9376 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) -179.9499 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) 0.0 -DE/DX = 0.0 ! ! D57 D(13,12,14,15) 0.0 -DE/DX = 0.0 ! ! D58 D(13,12,14,16) 179.9499 -DE/DX = 0.0 ! ! D59 D(12,14,16,2) -57.1265 -DE/DX = 0.0 ! ! D60 D(12,14,16,17) -179.0751 -DE/DX = 0.0 ! ! D61 D(12,14,16,18) 57.749 -DE/DX = 0.0 ! ! D62 D(15,14,16,2) 122.8248 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) 0.8762 -DE/DX = 0.0 ! ! D64 D(15,14,16,18) -122.2997 -DE/DX = 0.0 ! ! D65 D(2,16,18,19) -59.7006 -DE/DX = 0.0 ! ! D66 D(2,16,18,20) -176.3908 -DE/DX = 0.0 ! ! D67 D(2,16,18,21) 61.9709 -DE/DX = 0.0 ! ! D68 D(14,16,18,19) -176.3722 -DE/DX = 0.0 ! ! D69 D(14,16,18,20) 66.9376 -DE/DX = 0.0 ! ! D70 D(14,16,18,21) -54.7007 -DE/DX = 0.0 ! ! D71 D(17,16,18,19) 59.5407 -DE/DX = 0.0 ! ! D72 D(17,16,18,20) -57.1495 -DE/DX = 0.0 ! ! D73 D(17,16,18,21) -178.7878 -DE/DX = 0.0 ! ! D74 D(16,18,21,10) 0.0 -DE/DX = 0.0 ! ! D75 D(16,18,21,22) -120.8797 -DE/DX = 0.0 ! ! D76 D(16,18,21,23) 120.5731 -DE/DX = 0.0 ! ! D77 D(19,18,21,10) 120.8796 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -118.5473 -DE/DX = 0.0 ! ! D80 D(20,18,21,10) -120.5731 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 118.5472 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301551 -0.000930 0.285652 2 6 0 -0.397333 -0.776433 -0.761531 3 6 0 -0.397812 0.777369 -0.760327 4 1 0 -2.200030 -0.001746 1.380700 5 1 0 -0.306230 -1.186520 -1.774971 6 1 0 -0.306961 1.189081 -1.773131 7 1 0 -3.362013 -0.001040 0.005830 8 8 0 -1.684129 1.143516 -0.268525 9 8 0 -1.683423 -1.144135 -0.270297 10 6 0 0.773951 1.294708 0.111288 11 1 0 0.754804 2.387923 0.146284 12 6 0 0.675198 0.668434 1.482863 13 1 0 0.609462 1.276110 2.381316 14 6 0 0.675611 -0.670314 1.481826 15 1 0 0.610251 -1.279421 2.379336 16 6 0 0.774749 -1.294400 0.109281 17 1 0 0.756277 -2.387679 0.142583 18 6 0 2.077480 -0.776908 -0.569084 19 1 0 2.137738 -1.166634 -1.593230 20 1 0 2.944829 -1.168806 -0.029402 21 6 0 2.077001 0.779071 -0.567878 22 1 0 2.137018 1.170422 -1.591419 23 1 0 2.944108 1.170667 -0.027588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307389 0.000000 3 C 2.307388 1.553802 0.000000 4 H 1.099744 2.904997 2.904997 0.000000 5 H 3.103723 1.097056 2.212408 3.866320 0.000000 6 H 3.103724 2.212408 1.097056 3.866320 2.375602 7 H 1.096759 3.159020 3.159020 1.800131 3.730205 8 O 1.413534 2.363282 1.424971 2.073095 3.097911 9 O 1.413534 1.424971 2.363282 2.073095 2.040222 10 C 3.341825 2.534432 1.549317 3.483786 3.298675 11 H 3.881668 3.487792 2.178154 3.995666 4.194479 12 C 3.277560 2.876677 2.489000 2.954067 3.875247 13 H 3.807445 3.886394 3.336656 3.244595 4.917089 14 C 3.277560 2.489000 2.876677 2.954068 3.440524 15 H 3.807446 3.336656 3.886395 3.244596 4.255213 16 C 3.341825 1.549317 2.534432 3.483787 2.174986 17 H 3.881669 2.178154 3.487792 3.995667 2.499744 18 C 4.528646 2.482285 2.929065 4.764412 2.702595 19 H 4.959471 2.696399 3.301801 5.386785 2.450796 20 H 5.384022 3.443838 3.936381 5.460768 3.690083 21 C 4.528645 2.929066 2.482285 4.764412 3.316687 22 H 4.959471 3.301802 2.696399 5.386785 3.399754 23 H 5.384022 3.936381 3.443838 5.460767 4.378855 6 7 8 9 10 6 H 0.000000 7 H 3.730206 0.000000 8 O 2.040222 2.049531 0.000000 9 O 3.097911 2.049531 2.287651 0.000000 10 C 2.174986 4.335468 2.491841 3.483138 0.000000 11 H 2.499744 4.761833 2.769297 4.312067 1.093942 12 C 3.440524 4.350735 2.976489 3.452835 1.511023 13 H 4.255213 4.800694 3.507107 4.259807 2.276056 14 C 3.875247 4.350735 3.452836 2.976488 2.397781 15 H 4.917089 4.800695 4.259809 3.507106 3.434674 16 C 3.298674 4.335469 3.483138 2.491841 2.589109 17 H 4.194479 4.761834 4.312067 2.769297 3.682563 18 C 3.316686 5.524544 4.234154 3.790584 2.540411 19 H 3.399752 5.844901 4.658143 4.043752 3.289909 20 H 4.378854 6.414139 5.179890 4.634583 3.286549 21 C 2.702595 5.524544 3.790584 4.234154 1.557268 22 H 2.450796 5.844902 4.043752 4.658144 2.184630 23 H 3.690082 6.414139 4.634583 5.179889 2.178130 11 12 13 14 15 11 H 0.000000 12 C 2.179317 0.000000 13 H 2.500525 1.086650 0.000000 14 C 3.338076 1.338748 2.145232 0.000000 15 H 4.296141 2.145232 2.555532 1.086650 0.000000 16 C 3.682563 2.397781 3.434674 1.511023 2.276056 17 H 4.775604 3.338076 4.296141 2.179317 2.500525 18 C 3.503909 2.875047 3.882630 2.486530 3.331435 19 H 4.192051 3.868960 4.909139 3.440948 4.257608 20 H 4.180597 3.288407 4.152482 2.771580 3.356264 21 C 2.201507 2.486530 3.331435 2.875047 3.882630 22 H 2.532278 3.440948 4.257607 3.868960 4.909139 23 H 2.510975 2.771579 3.356264 3.288406 4.152481 16 17 18 19 20 16 C 0.000000 17 H 1.093942 0.000000 18 C 1.557268 2.201507 0.000000 19 H 2.184630 2.532279 1.097449 0.000000 20 H 2.178130 2.510975 1.094136 1.759818 0.000000 21 C 2.540411 3.503909 1.555980 2.200184 2.199388 22 H 3.289910 4.192051 2.200184 2.337057 2.926507 23 H 3.286549 4.180597 2.199388 2.926507 2.339473 21 22 23 21 C 0.000000 22 H 1.097449 0.000000 23 H 1.094136 1.759818 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 -2.344553 0.000000 0.282751 2 6 0 -0.440414 -0.776901 -0.763537 3 6 0 -0.440414 0.776901 -0.763537 4 1 0 -2.243201 0.000000 1.377815 5 1 0 -0.349280 -1.187800 -1.776646 6 1 0 -0.349280 1.187802 -1.776645 7 1 0 -3.404972 0.000000 0.002766 8 8 0 -1.726693 1.143826 -0.272217 9 8 0 -1.726692 -1.143826 -0.272217 10 6 0 0.731375 1.294554 0.107858 11 1 0 0.712560 2.387802 0.142005 12 6 0 0.632217 0.669373 1.479903 13 1 0 0.566531 1.277765 2.377875 14 6 0 0.632218 -0.669375 1.479902 15 1 0 0.566532 -1.277767 2.377874 16 6 0 0.731375 -1.294554 0.107857 17 1 0 0.712560 -2.387802 0.142002 18 6 0 2.034370 -0.777989 -0.570708 19 1 0 2.094665 -1.168527 -1.594543 20 1 0 2.901515 -1.169736 -0.030589 21 6 0 2.034370 0.777990 -0.570707 22 1 0 2.094666 1.168530 -1.594542 23 1 0 2.901514 1.169737 -0.030587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 ********************************************************************** 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 2 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 3 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 4 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 6 3S -0.00001 -0.00295 -0.01382 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4YY -0.00122 -0.00374 0.00000 0.00000 0.00000 182 4ZZ -0.00139 -0.00045 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00167 0.02732 0.00018 0.01172 0.08557 187 2S -0.00050 0.00892 0.00015 0.00712 0.05674 188 23 H 1S -0.00174 0.02877 0.06122 0.01187 0.02511 189 2S -0.00075 0.01243 0.03924 0.00703 0.01575 176 177 178 179 180 176 3S 0.32721 177 3PX 0.00000 0.09913 178 3PY 0.00000 0.00000 0.08829 179 3PZ 0.00000 0.00000 0.00000 0.08414 180 4XX -0.00085 0.00000 0.00000 0.00000 0.00126 181 4YY -0.00286 0.00000 0.00000 0.00000 -0.00010 182 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00013 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03240 0.00012 0.00743 0.05374 -0.00095 187 2S 0.00322 0.00017 0.00654 0.05372 -0.00273 188 23 H 1S 0.03122 0.04124 0.00817 0.01469 0.00251 189 2S 0.00176 0.04229 0.00723 0.01413 0.00307 181 182 183 184 185 181 4YY 0.00125 182 4ZZ -0.00013 0.00143 183 4XY 0.00000 0.00000 0.00086 184 4XZ 0.00000 0.00000 0.00000 0.00088 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 186 22 H 1S -0.00089 0.00567 0.00001 0.00004 0.00198 187 2S -0.00148 0.00562 0.00000 0.00002 0.00044 188 23 H 1S -0.00082 -0.00045 0.00149 0.00255 0.00053 189 2S -0.00133 -0.00096 0.00030 0.00053 0.00013 186 187 188 189 186 22 H 1S 0.21524 187 2S 0.11416 0.16241 188 23 H 1S -0.00049 -0.00776 0.21494 189 2S -0.00717 -0.02136 0.11019 0.14807 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.70945 3 2PX 0.71839 4 2PY 0.53872 5 2PZ 0.73217 6 3S 0.44131 7 3PX 0.23053 8 3PY 0.10518 9 3PZ 0.24304 10 4XX 0.01302 11 4YY 0.00460 12 4ZZ 0.01385 13 4XY 0.01904 14 4XZ 0.00722 15 4YZ 0.02011 16 2 C 1S 1.99261 17 2S 0.69756 18 2PX 0.60435 19 2PY 0.70764 20 2PZ 0.71347 21 3S 0.48199 22 3PX 0.13255 23 3PY 0.23491 24 3PZ 0.25930 25 4XX 0.00637 26 4YY -0.00086 27 4ZZ 0.00668 28 4XY 0.01078 29 4XZ 0.01509 30 4YZ 0.00783 31 3 C 1S 1.99261 32 2S 0.69756 33 2PX 0.60435 34 2PY 0.70764 35 2PZ 0.71347 36 3S 0.48199 37 3PX 0.13255 38 3PY 0.23491 39 3PZ 0.25930 40 4XX 0.00637 41 4YY -0.00086 42 4ZZ 0.00668 43 4XY 0.01078 44 4XZ 0.01509 45 4YZ 0.00783 46 4 H 1S 0.54247 47 2S 0.33106 48 5 H 1S 0.53916 49 2S 0.32744 50 6 H 1S 0.53916 51 2S 0.32744 52 7 H 1S 0.54209 53 2S 0.31911 54 8 O 1S 1.99232 55 2S 0.89334 56 2PX 0.87749 57 2PY 0.96182 58 2PZ 1.07858 59 3S 1.01987 60 3PX 0.47568 61 3PY 0.56538 62 3PZ 0.63507 63 4XX 0.00631 64 4YY -0.00268 65 4ZZ -0.01086 66 4XY 0.00775 67 4XZ 0.00335 68 4YZ 0.00529 69 9 O 1S 1.99232 70 2S 0.89334 71 2PX 0.87749 72 2PY 0.96182 73 2PZ 1.07858 74 3S 1.01987 75 3PX 0.47568 76 3PY 0.56538 77 3PZ 0.63507 78 4XX 0.00631 79 4YY -0.00268 80 4ZZ -0.01086 81 4XY 0.00775 82 4XZ 0.00335 83 4YZ 0.00529 84 10 C 1S 1.99291 85 2S 0.68139 86 2PX 0.68370 87 2PY 0.72317 88 2PZ 0.69257 89 3S 0.58887 90 3PX 0.23186 91 3PY 0.29443 92 3PZ 0.23490 93 4XX -0.00571 94 4YY 0.01097 95 4ZZ -0.00379 96 4XY 0.00546 97 4XZ 0.01077 98 4YZ 0.00647 99 11 H 1S 0.53453 100 2S 0.33361 101 12 C 1S 1.99210 102 2S 0.70555 103 2PX 0.57244 104 2PY 0.76837 105 2PZ 0.71952 106 3S 0.52502 107 3PX 0.42257 108 3PY 0.19649 109 3PZ 0.20269 110 4XX -0.02404 111 4YY 0.00293 112 4ZZ 0.00779 113 4XY 0.00574 114 4XZ 0.00254 115 4YZ 0.01428 116 13 H 1S 0.53063 117 2S 0.33829 118 14 C 1S 1.99210 119 2S 0.70555 120 2PX 0.57244 121 2PY 0.76837 122 2PZ 0.71952 123 3S 0.52502 124 3PX 0.42257 125 3PY 0.19649 126 3PZ 0.20269 127 4XX -0.02404 128 4YY 0.00293 129 4ZZ 0.00779 130 4XY 0.00574 131 4XZ 0.00254 132 4YZ 0.01428 133 15 H 1S 0.53063 134 2S 0.33829 135 16 C 1S 1.99291 136 2S 0.68139 137 2PX 0.68370 138 2PY 0.72317 139 2PZ 0.69257 140 3S 0.58887 141 3PX 0.23186 142 3PY 0.29443 143 3PZ 0.23490 144 4XX -0.00571 145 4YY 0.01097 146 4ZZ -0.00379 147 4XY 0.00546 148 4XZ 0.01077 149 4YZ 0.00647 150 17 H 1S 0.53453 151 2S 0.33361 152 18 C 1S 1.99223 153 2S 0.68010 154 2PX 0.69711 155 2PY 0.68298 156 2PZ 0.71298 157 3S 0.59657 158 3PX 0.29641 159 3PY 0.27492 160 3PZ 0.31778 161 4XX 0.00155 162 4YY -0.00242 163 4ZZ 0.00533 164 4XY 0.00710 165 4XZ 0.00687 166 4YZ 0.00696 167 19 H 1S 0.53121 168 2S 0.33292 169 20 H 1S 0.53091 170 2S 0.32221 171 21 C 1S 1.99223 172 2S 0.68010 173 2PX 0.69711 174 2PY 0.68298 175 2PZ 0.71298 176 3S 0.59657 177 3PX 0.29641 178 3PY 0.27492 179 3PZ 0.31778 180 4XX 0.00155 181 4YY -0.00242 182 4ZZ 0.00533 183 4XY 0.00710 184 4XZ 0.00687 185 4YZ 0.00696 186 22 H 1S 0.53121 187 2S 0.33292 188 23 H 1S 0.53091 189 2S 0.32221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.639604 -0.059601 -0.059601 0.358832 0.006308 0.006308 2 C -0.059601 4.892628 0.331143 0.001235 0.365725 -0.034798 3 C -0.059601 0.331143 4.892628 0.001235 -0.034798 0.365725 4 H 0.358832 0.001235 0.001235 0.673620 -0.000527 -0.000527 5 H 0.006308 0.365725 -0.034798 -0.000527 0.627301 -0.005568 6 H 0.006308 -0.034798 0.365725 -0.000527 -0.005568 0.627301 7 H 0.364983 0.003252 0.003252 -0.069858 0.000260 0.000260 8 O 0.264797 -0.036360 0.246286 -0.049626 0.002296 -0.041649 9 O 0.264797 0.246286 -0.036360 -0.049626 -0.041649 0.002296 10 C 0.000408 -0.048107 0.343219 0.002649 0.002838 -0.064674 11 H -0.000365 0.005480 -0.037270 0.000090 -0.000193 -0.003932 12 C 0.001171 -0.028431 -0.026687 0.001422 0.000872 0.005960 13 H -0.000082 0.000063 0.002309 0.000313 0.000019 -0.000173 14 C 0.001171 -0.026687 -0.028431 0.001422 0.005960 0.000872 15 H -0.000082 0.002309 0.000063 0.000313 -0.000173 0.000019 16 C 0.000408 0.343219 -0.048107 0.002649 -0.064674 0.002838 17 H -0.000365 -0.037270 0.005480 0.000090 -0.003932 -0.000193 18 C -0.000047 -0.033795 -0.016249 -0.000086 0.000160 0.000491 19 H -0.000008 -0.005205 0.001435 -0.000003 0.006535 -0.000441 20 H 0.000002 0.003783 0.000220 0.000001 -0.000230 0.000020 21 C -0.000047 -0.016249 -0.033795 -0.000086 0.000491 0.000160 22 H -0.000008 0.001435 -0.005205 -0.000003 -0.000441 0.006535 23 H 0.000002 0.000220 0.003783 0.000001 0.000020 -0.000230 7 8 9 10 11 12 1 C 0.364983 0.264797 0.264797 0.000408 -0.000365 0.001171 2 C 0.003252 -0.036360 0.246286 -0.048107 0.005480 -0.028431 3 C 0.003252 0.246286 -0.036360 0.343219 -0.037270 -0.026687 4 H -0.069858 -0.049626 -0.049626 0.002649 0.000090 0.001422 5 H 0.000260 0.002296 -0.041649 0.002838 -0.000193 0.000872 6 H 0.000260 -0.041649 0.002296 -0.064674 -0.003932 0.005960 7 H 0.627352 -0.034085 -0.034085 -0.000444 -0.000004 0.000368 8 O -0.034085 8.247639 -0.048661 -0.049862 0.000432 0.005344 9 O -0.034085 -0.048661 8.247639 0.000024 -0.000065 -0.000935 10 C -0.000444 -0.049862 0.000024 5.082384 0.369219 0.360505 11 H -0.000004 0.000432 -0.000065 0.369219 0.606830 -0.036686 12 C 0.000368 0.005344 -0.000935 0.360505 -0.036686 4.941697 13 H -0.000003 0.000132 -0.000027 -0.042708 -0.005661 0.367828 14 C 0.000368 -0.000935 0.005344 -0.045469 0.006232 0.664726 15 H -0.000003 -0.000027 0.000132 0.005446 -0.000137 -0.047095 16 C -0.000444 0.000024 -0.049862 0.008009 0.000148 -0.045469 17 H -0.000004 -0.000065 0.000432 0.000148 0.000001 0.006232 18 C 0.000014 0.000215 0.002811 -0.043914 0.005288 -0.030771 19 H 0.000000 0.000001 0.000069 0.001133 -0.000157 0.000968 20 H 0.000000 0.000001 -0.000061 0.001518 -0.000133 0.002201 21 C 0.000014 0.002811 0.000215 0.327552 -0.036562 -0.029883 22 H 0.000000 0.000069 0.000001 -0.036319 -0.001858 0.005205 23 H 0.000000 -0.000061 0.000001 -0.025572 -0.002562 -0.004543 13 14 15 16 17 18 1 C -0.000082 0.001171 -0.000082 0.000408 -0.000365 -0.000047 2 C 0.000063 -0.026687 0.002309 0.343219 -0.037270 -0.033795 3 C 0.002309 -0.028431 0.000063 -0.048107 0.005480 -0.016249 4 H 0.000313 0.001422 0.000313 0.002649 0.000090 -0.000086 5 H 0.000019 0.005960 -0.000173 -0.064674 -0.003932 0.000160 6 H -0.000173 0.000872 0.000019 0.002838 -0.000193 0.000491 7 H -0.000003 0.000368 -0.000003 -0.000444 -0.000004 0.000014 8 O 0.000132 -0.000935 -0.000027 0.000024 -0.000065 0.000215 9 O -0.000027 0.005344 0.000132 -0.049862 0.000432 0.002811 10 C -0.042708 -0.045469 0.005446 0.008009 0.000148 -0.043914 11 H -0.005661 0.006232 -0.000137 0.000148 0.000001 0.005288 12 C 0.367828 0.664726 -0.047095 -0.045469 0.006232 -0.030771 13 H 0.592201 -0.047095 -0.006758 0.005446 -0.000137 -0.000116 14 C -0.047095 4.941697 0.367828 0.360505 -0.036686 -0.029883 15 H -0.006758 0.367828 0.592201 -0.042708 -0.005661 0.003026 16 C 0.005446 0.360505 -0.042708 5.082384 0.369219 0.327552 17 H -0.000137 -0.036686 -0.005661 0.369219 0.606830 -0.036562 18 C -0.000116 -0.029883 0.003026 0.327552 -0.036562 5.111681 19 H 0.000018 0.005205 -0.000170 -0.036319 -0.001858 0.360620 20 H -0.000009 -0.004543 0.000506 -0.025572 -0.002562 0.367223 21 C 0.003026 -0.030771 -0.000116 -0.043914 0.005288 0.351543 22 H -0.000170 0.000968 0.000018 0.001133 -0.000157 -0.032473 23 H 0.000506 0.002201 -0.000009 0.001518 -0.000133 -0.030269 19 20 21 22 23 1 C -0.000008 0.000002 -0.000047 -0.000008 0.000002 2 C -0.005205 0.003783 -0.016249 0.001435 0.000220 3 C 0.001435 0.000220 -0.033795 -0.005205 0.003783 4 H -0.000003 0.000001 -0.000086 -0.000003 0.000001 5 H 0.006535 -0.000230 0.000491 -0.000441 0.000020 6 H -0.000441 0.000020 0.000160 0.006535 -0.000230 7 H 0.000000 0.000000 0.000014 0.000000 0.000000 8 O 0.000001 0.000001 0.002811 0.000069 -0.000061 9 O 0.000069 -0.000061 0.000215 0.000001 0.000001 10 C 0.001133 0.001518 0.327552 -0.036319 -0.025572 11 H -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 12 C 0.000968 0.002201 -0.029883 0.005205 -0.004543 13 H 0.000018 -0.000009 0.003026 -0.000170 0.000506 14 C 0.005205 -0.004543 -0.030771 0.000968 0.002201 15 H -0.000170 0.000506 -0.000116 0.000018 -0.000009 16 C -0.036319 -0.025572 -0.043914 0.001133 0.001518 17 H -0.001858 -0.002562 0.005288 -0.000157 -0.000133 18 C 0.360620 0.367223 0.351543 -0.032473 -0.030269 19 H 0.605968 -0.036783 -0.032473 -0.008683 0.004279 20 H -0.036783 0.583397 -0.030269 0.004279 -0.009863 21 C -0.032473 -0.030269 5.111681 0.360620 0.367223 22 H -0.008683 0.004279 0.360620 0.605968 -0.036783 23 H 0.004279 -0.009863 0.367223 -0.036783 0.583397 Mulliken charges: 1 1 C 0.211413 2 C 0.129725 3 C 0.129725 4 H 0.126466 5 H 0.133402 6 H 0.133402 7 H 0.138806 8 O -0.508717 9 O -0.508717 10 C -0.147984 11 H 0.131865 12 C -0.113997 13 H 0.131078 14 C -0.113997 15 H 0.131078 16 C -0.147984 17 H 0.131865 18 C -0.276459 19 H 0.135870 20 H 0.146875 21 C -0.276459 22 H 0.135870 23 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476685 2 C 0.263127 3 C 0.263127 8 O -0.508717 9 O -0.508717 10 C -0.016118 12 C 0.017080 14 C 0.017080 16 C -0.016118 18 C 0.006286 21 C 0.006286 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3699 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7029 YYYY= -445.6095 ZZZZ= -349.6683 XXXY= 0.0000 XXXZ= -5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3189 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065951861D+02 E-N=-2.515053724069D+03 KE= 4.960199762609D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697250 19 O -0.613844 1.655552 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004351 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455072 26 O -0.463443 1.149509 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552676 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567192 35 O -0.344940 1.574091 36 O -0.325571 2.237099 37 O -0.309059 1.459704 38 O -0.302317 1.580020 39 O -0.261940 1.612200 40 O -0.257652 2.138168 41 O -0.232181 1.732972 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288860 45 V 0.116761 0.925706 46 V 0.126804 1.647547 47 V 0.139418 1.036996 48 V 0.145294 1.227538 49 V 0.145501 1.326037 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462192 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720898 57 V 0.211610 1.642443 58 V 0.224738 1.678889 59 V 0.228397 1.345010 60 V 0.238405 2.262708 61 V 0.239834 1.342929 62 V 0.256817 1.671847 63 V 0.284357 1.908819 64 V 0.316901 2.134024 65 V 0.344927 1.940991 66 V 0.412314 2.084279 67 V 0.414580 2.306696 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955145 71 V 0.535600 1.884535 72 V 0.540798 2.627001 73 V 0.559943 2.117060 74 V 0.564685 2.336884 75 V 0.581442 1.864690 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488708 79 V 0.637086 2.072860 80 V 0.639006 2.727390 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258101 84 V 0.708335 2.306678 85 V 0.730288 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417483 88 V 0.802982 2.483145 89 V 0.817738 2.356044 90 V 0.825674 2.815878 91 V 0.838850 2.570426 92 V 0.841881 2.706109 93 V 0.854249 2.520580 94 V 0.856024 2.398291 95 V 0.857284 2.699937 96 V 0.876615 2.743623 97 V 0.888611 2.396605 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948392 2.792775 103 V 0.962358 2.762709 104 V 0.964049 2.503742 105 V 0.977223 2.597607 106 V 1.008643 2.595916 107 V 1.070069 2.655762 108 V 1.107316 2.604106 109 V 1.108402 2.749579 110 V 1.147202 2.600383 111 V 1.178598 2.470603 112 V 1.195584 2.769835 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421369 116 V 1.300879 2.671123 117 V 1.385273 2.960372 118 V 1.393040 2.854090 119 V 1.479627 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618787 2.806169 124 V 1.636165 2.820495 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707862 2.953003 128 V 1.712531 3.023375 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038214 132 V 1.798944 3.075327 133 V 1.834617 3.160420 134 V 1.851492 3.053070 135 V 1.865302 3.147533 136 V 1.878027 3.566525 137 V 1.928308 3.416690 138 V 1.957435 3.268099 139 V 1.959292 3.421996 140 V 1.999322 3.447044 141 V 2.013071 3.952857 142 V 2.026601 3.614266 143 V 2.043206 3.410307 144 V 2.045762 3.629208 145 V 2.059921 3.704472 146 V 2.110503 3.472697 147 V 2.117961 3.452024 148 V 2.137188 3.626204 149 V 2.218588 3.817086 150 V 2.222344 3.630894 151 V 2.245368 3.718469 152 V 2.250940 3.954220 153 V 2.282063 3.635583 154 V 2.285166 3.656063 155 V 2.310644 3.676154 156 V 2.364173 3.797310 157 V 2.417373 3.754906 158 V 2.420580 3.906935 159 V 2.446787 3.920773 160 V 2.454273 3.866002 161 V 2.483783 3.936186 162 V 2.494379 3.967504 163 V 2.546862 4.033792 164 V 2.589886 4.107256 165 V 2.630359 4.334966 166 V 2.667283 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205269 171 V 2.743157 4.380078 172 V 2.819706 4.336332 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567133 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145816 5.105370 179 V 4.028667 10.807890 180 V 4.182260 10.211086 181 V 4.204133 10.679777 182 V 4.275298 10.184720 183 V 4.293750 10.399080 184 V 4.418462 10.691718 185 V 4.422060 10.511254 186 V 4.564749 10.565206 187 V 4.570099 10.684285 188 V 4.723816 11.154861 189 V 4.981174 11.893036 Total kinetic energy from orbitals= 4.960199762609D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C9H12O2|AP6715|23- Jan-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.3015510885,- 0.0009298444,0.2856515233|C,-0.3973333758,-0.7764331087,-0.7615311805| C,-0.3978123287,0.7773685085,-0.7603274531|H,-2.2000300579,-0.00174649 11,1.3806996104|H,-0.3062295701,-1.186519939,-1.7749714912|H,-0.306961 2436,1.1890811864,-1.7731310381|H,-3.3620131991,-0.0010401644,0.005830 3453|O,-1.684128616,1.1435155733,-0.2685253472|O,-1.6834231031,-1.1441 34712,-0.2702966435|C,0.7739510025,1.2947080003,0.1112876586|H,0.75480 39594,2.3879226874,0.1462838985|C,0.675197743,0.668434121,1.4828632026 |H,0.6094624808,1.2761095798,2.3813164561|C,0.6756106774,-0.6703135993 ,1.4818257964|H,0.6102507149,-1.2794212185,2.3793361457|C,0.7747494919 ,-1.2944,0.1092813331|H,0.75627676,-2.3876792125,0.1425832608|C,2.0774 803416,-0.7769078323,-0.5690836922|H,2.1377380262,-1.166634298,-1.5932 30321|H,2.9448290957,-1.1688056325,-0.0294017361|C,2.0770006488,0.7790 714183,-0.567877644|H,2.1370180942,1.1704221595,-1.5914188083|H,2.9441 075464,1.1706668182,-0.0275878757||Version=EM64W-G09RevD.01|State=1-A| HF=-500.5857096|RMSD=4.095e-009|RMSF=2.643e-005|Dipole=0.6591721,0.000 1766,0.034569|Quadrupole=-0.7085948,-1.3341017,2.0426965,0.0013145,-1. 4483879,-0.0030609|PG=C01 [X(C9H12O2)]||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 11 minutes 50.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 09:12:36 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=1,24=100,25=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=3,18=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:\Year 3\Computational Lab\Exercise 2\Final endo product B3LYP optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3015510885,-0.0009298444,0.2856515233 C,0,-0.3973333758,-0.7764331087,-0.7615311805 C,0,-0.3978123287,0.7773685085,-0.7603274531 H,0,-2.2000300579,-0.0017464911,1.3806996104 H,0,-0.3062295701,-1.186519939,-1.7749714912 H,0,-0.3069612436,1.1890811864,-1.7731310381 H,0,-3.3620131991,-0.0010401644,0.0058303453 O,0,-1.684128616,1.1435155733,-0.2685253472 O,0,-1.6834231031,-1.144134712,-0.2702966435 C,0,0.7739510025,1.2947080003,0.1112876586 H,0,0.7548039594,2.3879226874,0.1462838985 C,0,0.675197743,0.668434121,1.4828632026 H,0,0.6094624808,1.2761095798,2.3813164561 C,0,0.6756106774,-0.6703135993,1.4818257964 H,0,0.6102507149,-1.2794212185,2.3793361457 C,0,0.7747494919,-1.2944,0.1092813331 H,0,0.75627676,-2.3876792125,0.1425832608 C,0,2.0774803416,-0.7769078323,-0.5690836922 H,0,2.1377380262,-1.166634298,-1.593230321 H,0,2.9448290957,-1.1688056325,-0.0294017361 C,0,2.0770006488,0.7790714183,-0.567877644 H,0,2.1370180942,1.1704221595,-1.5914188083 H,0,2.9441075464,1.1706668182,-0.0275878757 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0968 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4135 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4135 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5538 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0971 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.425 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.425 calculate D2E/DX2 analytically ! ! R11 R(3,10) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0939 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.511 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.5573 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0867 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3387 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0867 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.511 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0939 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.5573 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0974 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0941 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.556 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0974 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0783 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.5274 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.5274 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.8078 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.8078 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.0349 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.9964 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 104.9215 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 109.5189 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 107.2745 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 109.3555 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 113.7505 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 111.9964 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 104.9215 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 109.5189 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 107.2745 calculate D2E/DX2 analytically ! ! A17 A(6,3,10) 109.3555 calculate D2E/DX2 analytically ! ! A18 A(8,3,10) 113.7505 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 108.7576 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 108.7576 calculate D2E/DX2 analytically ! ! A21 A(3,10,11) 109.7826 calculate D2E/DX2 analytically ! ! A22 A(3,10,12) 108.8345 calculate D2E/DX2 analytically ! ! A23 A(3,10,21) 106.0767 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 112.5824 calculate D2E/DX2 analytically ! ! A25 A(11,10,21) 111.0691 calculate D2E/DX2 analytically ! ! A26 A(12,10,21) 108.2598 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 121.5122 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 114.4404 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 124.0474 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 124.0474 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 114.4404 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 121.5122 calculate D2E/DX2 analytically ! ! A33 A(2,16,14) 108.8345 calculate D2E/DX2 analytically ! ! A34 A(2,16,17) 109.7826 calculate D2E/DX2 analytically ! ! A35 A(2,16,18) 106.0767 calculate D2E/DX2 analytically ! ! A36 A(14,16,17) 112.5824 calculate D2E/DX2 analytically ! ! A37 A(14,16,18) 108.2598 calculate D2E/DX2 analytically ! ! A38 A(17,16,18) 111.0691 calculate D2E/DX2 analytically ! ! A39 A(16,18,19) 109.5385 calculate D2E/DX2 analytically ! ! A40 A(16,18,20) 109.2239 calculate D2E/DX2 analytically ! ! A41 A(16,18,21) 109.3727 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.8462 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.98 calculate D2E/DX2 analytically ! ! A45 A(10,21,18) 109.3727 calculate D2E/DX2 analytically ! ! A46 A(10,21,22) 109.5385 calculate D2E/DX2 analytically ! ! A47 A(10,21,23) 109.2239 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.8462 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.98 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 106.8328 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 99.5667 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -139.4505 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -21.4768 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -99.5668 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 139.4505 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 21.4767 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 116.0455 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,10) -121.496 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -116.0456 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 122.4584 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,6) 121.4959 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,8) -122.4585 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -12.8629 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -132.1245 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,1) 106.8088 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,14) 54.2165 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) 177.8495 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,18) -62.068 calculate D2E/DX2 analytically ! ! D22 D(5,2,16,14) 177.2901 calculate D2E/DX2 analytically ! ! D23 D(5,2,16,17) -59.0769 calculate D2E/DX2 analytically ! ! D24 D(5,2,16,18) 61.0056 calculate D2E/DX2 analytically ! ! D25 D(9,2,16,14) -62.8135 calculate D2E/DX2 analytically ! ! D26 D(9,2,16,17) 60.8195 calculate D2E/DX2 analytically ! ! D27 D(9,2,16,18) -179.098 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 12.8629 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 132.1246 calculate D2E/DX2 analytically ! ! D30 D(10,3,8,1) -106.8087 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,11) -177.8494 calculate D2E/DX2 analytically ! ! D32 D(2,3,10,12) -54.2165 calculate D2E/DX2 analytically ! ! D33 D(2,3,10,21) 62.068 calculate D2E/DX2 analytically ! ! D34 D(6,3,10,11) 59.077 calculate D2E/DX2 analytically ! ! D35 D(6,3,10,12) -177.2901 calculate D2E/DX2 analytically ! ! D36 D(6,3,10,21) -61.0056 calculate D2E/DX2 analytically ! ! D37 D(8,3,10,11) -60.8194 calculate D2E/DX2 analytically ! ! D38 D(8,3,10,12) 62.8135 calculate D2E/DX2 analytically ! ! D39 D(8,3,10,21) 179.098 calculate D2E/DX2 analytically ! ! D40 D(3,10,12,13) -122.8248 calculate D2E/DX2 analytically ! ! D41 D(3,10,12,14) 57.1265 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,13) -0.8762 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,14) 179.0751 calculate D2E/DX2 analytically ! ! D44 D(21,10,12,13) 122.2997 calculate D2E/DX2 analytically ! ! D45 D(21,10,12,14) -57.749 calculate D2E/DX2 analytically ! ! D46 D(3,10,21,18) -61.9709 calculate D2E/DX2 analytically ! ! D47 D(3,10,21,22) 59.7006 calculate D2E/DX2 analytically ! ! D48 D(3,10,21,23) 176.3908 calculate D2E/DX2 analytically ! ! D49 D(11,10,21,18) 178.7878 calculate D2E/DX2 analytically ! ! D50 D(11,10,21,22) -59.5407 calculate D2E/DX2 analytically ! ! D51 D(11,10,21,23) 57.1495 calculate D2E/DX2 analytically ! ! D52 D(12,10,21,18) 54.7007 calculate D2E/DX2 analytically ! ! D53 D(12,10,21,22) 176.3722 calculate D2E/DX2 analytically ! ! D54 D(12,10,21,23) -66.9376 calculate D2E/DX2 analytically ! ! D55 D(10,12,14,15) -179.9499 calculate D2E/DX2 analytically ! ! D56 D(10,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D57 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,16) 179.9499 calculate D2E/DX2 analytically ! ! D59 D(12,14,16,2) -57.1265 calculate D2E/DX2 analytically ! ! D60 D(12,14,16,17) -179.0751 calculate D2E/DX2 analytically ! ! D61 D(12,14,16,18) 57.749 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,2) 122.8248 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,17) 0.8762 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,18) -122.2997 calculate D2E/DX2 analytically ! ! D65 D(2,16,18,19) -59.7006 calculate D2E/DX2 analytically ! ! D66 D(2,16,18,20) -176.3908 calculate D2E/DX2 analytically ! ! D67 D(2,16,18,21) 61.9709 calculate D2E/DX2 analytically ! ! D68 D(14,16,18,19) -176.3722 calculate D2E/DX2 analytically ! ! D69 D(14,16,18,20) 66.9376 calculate D2E/DX2 analytically ! ! D70 D(14,16,18,21) -54.7007 calculate D2E/DX2 analytically ! ! D71 D(17,16,18,19) 59.5407 calculate D2E/DX2 analytically ! ! D72 D(17,16,18,20) -57.1495 calculate D2E/DX2 analytically ! ! D73 D(17,16,18,21) -178.7878 calculate D2E/DX2 analytically ! ! D74 D(16,18,21,10) 0.0 calculate D2E/DX2 analytically ! ! D75 D(16,18,21,22) -120.8797 calculate D2E/DX2 analytically ! ! D76 D(16,18,21,23) 120.5731 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,10) 120.8796 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -118.5473 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,10) -120.5731 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 118.5472 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301551 -0.000930 0.285652 2 6 0 -0.397333 -0.776433 -0.761531 3 6 0 -0.397812 0.777369 -0.760327 4 1 0 -2.200030 -0.001746 1.380700 5 1 0 -0.306230 -1.186520 -1.774971 6 1 0 -0.306961 1.189081 -1.773131 7 1 0 -3.362013 -0.001040 0.005830 8 8 0 -1.684129 1.143516 -0.268525 9 8 0 -1.683423 -1.144135 -0.270297 10 6 0 0.773951 1.294708 0.111288 11 1 0 0.754804 2.387923 0.146284 12 6 0 0.675198 0.668434 1.482863 13 1 0 0.609462 1.276110 2.381316 14 6 0 0.675611 -0.670314 1.481826 15 1 0 0.610251 -1.279421 2.379336 16 6 0 0.774749 -1.294400 0.109281 17 1 0 0.756277 -2.387679 0.142583 18 6 0 2.077480 -0.776908 -0.569084 19 1 0 2.137738 -1.166634 -1.593230 20 1 0 2.944829 -1.168806 -0.029402 21 6 0 2.077001 0.779071 -0.567878 22 1 0 2.137018 1.170422 -1.591419 23 1 0 2.944108 1.170667 -0.027588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307389 0.000000 3 C 2.307388 1.553802 0.000000 4 H 1.099744 2.904997 2.904997 0.000000 5 H 3.103723 1.097056 2.212408 3.866320 0.000000 6 H 3.103724 2.212408 1.097056 3.866320 2.375602 7 H 1.096759 3.159020 3.159020 1.800131 3.730205 8 O 1.413534 2.363282 1.424971 2.073095 3.097911 9 O 1.413534 1.424971 2.363282 2.073095 2.040222 10 C 3.341825 2.534432 1.549317 3.483786 3.298675 11 H 3.881668 3.487792 2.178154 3.995666 4.194479 12 C 3.277560 2.876677 2.489000 2.954067 3.875247 13 H 3.807445 3.886394 3.336656 3.244595 4.917089 14 C 3.277560 2.489000 2.876677 2.954068 3.440524 15 H 3.807446 3.336656 3.886395 3.244596 4.255213 16 C 3.341825 1.549317 2.534432 3.483787 2.174986 17 H 3.881669 2.178154 3.487792 3.995667 2.499744 18 C 4.528646 2.482285 2.929065 4.764412 2.702595 19 H 4.959471 2.696399 3.301801 5.386785 2.450796 20 H 5.384022 3.443838 3.936381 5.460768 3.690083 21 C 4.528645 2.929066 2.482285 4.764412 3.316687 22 H 4.959471 3.301802 2.696399 5.386785 3.399754 23 H 5.384022 3.936381 3.443838 5.460767 4.378855 6 7 8 9 10 6 H 0.000000 7 H 3.730206 0.000000 8 O 2.040222 2.049531 0.000000 9 O 3.097911 2.049531 2.287651 0.000000 10 C 2.174986 4.335468 2.491841 3.483138 0.000000 11 H 2.499744 4.761833 2.769297 4.312067 1.093942 12 C 3.440524 4.350735 2.976489 3.452835 1.511023 13 H 4.255213 4.800694 3.507107 4.259807 2.276056 14 C 3.875247 4.350735 3.452836 2.976488 2.397781 15 H 4.917089 4.800695 4.259809 3.507106 3.434674 16 C 3.298674 4.335469 3.483138 2.491841 2.589109 17 H 4.194479 4.761834 4.312067 2.769297 3.682563 18 C 3.316686 5.524544 4.234154 3.790584 2.540411 19 H 3.399752 5.844901 4.658143 4.043752 3.289909 20 H 4.378854 6.414139 5.179890 4.634583 3.286549 21 C 2.702595 5.524544 3.790584 4.234154 1.557268 22 H 2.450796 5.844902 4.043752 4.658144 2.184630 23 H 3.690082 6.414139 4.634583 5.179889 2.178130 11 12 13 14 15 11 H 0.000000 12 C 2.179317 0.000000 13 H 2.500525 1.086650 0.000000 14 C 3.338076 1.338748 2.145232 0.000000 15 H 4.296141 2.145232 2.555532 1.086650 0.000000 16 C 3.682563 2.397781 3.434674 1.511023 2.276056 17 H 4.775604 3.338076 4.296141 2.179317 2.500525 18 C 3.503909 2.875047 3.882630 2.486530 3.331435 19 H 4.192051 3.868960 4.909139 3.440948 4.257608 20 H 4.180597 3.288407 4.152482 2.771580 3.356264 21 C 2.201507 2.486530 3.331435 2.875047 3.882630 22 H 2.532278 3.440948 4.257607 3.868960 4.909139 23 H 2.510975 2.771579 3.356264 3.288406 4.152481 16 17 18 19 20 16 C 0.000000 17 H 1.093942 0.000000 18 C 1.557268 2.201507 0.000000 19 H 2.184630 2.532279 1.097449 0.000000 20 H 2.178130 2.510975 1.094136 1.759818 0.000000 21 C 2.540411 3.503909 1.555980 2.200184 2.199388 22 H 3.289910 4.192051 2.200184 2.337057 2.926507 23 H 3.286549 4.180597 2.199388 2.926507 2.339473 21 22 23 21 C 0.000000 22 H 1.097449 0.000000 23 H 1.094136 1.759818 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 -2.344553 0.000000 0.282751 2 6 0 -0.440414 -0.776901 -0.763537 3 6 0 -0.440414 0.776901 -0.763537 4 1 0 -2.243201 0.000000 1.377815 5 1 0 -0.349280 -1.187800 -1.776646 6 1 0 -0.349280 1.187802 -1.776645 7 1 0 -3.404972 0.000000 0.002766 8 8 0 -1.726693 1.143826 -0.272217 9 8 0 -1.726692 -1.143826 -0.272217 10 6 0 0.731375 1.294554 0.107858 11 1 0 0.712560 2.387802 0.142005 12 6 0 0.632217 0.669373 1.479903 13 1 0 0.566531 1.277765 2.377875 14 6 0 0.632218 -0.669375 1.479902 15 1 0 0.566532 -1.277767 2.377874 16 6 0 0.731375 -1.294554 0.107857 17 1 0 0.712560 -2.387802 0.142002 18 6 0 2.034370 -0.777989 -0.570708 19 1 0 2.094665 -1.168527 -1.594543 20 1 0 2.901515 -1.169736 -0.030589 21 6 0 2.034370 0.777990 -0.570707 22 1 0 2.094666 1.168530 -1.594542 23 1 0 2.901514 1.169737 -0.030587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.430563670398 -0.000000060942 0.534321804521 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.430563670398 -0.000000060942 0.534321804521 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.430563670398 -0.000000060942 0.534321804521 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.430563670398 -0.000000060942 0.534321804521 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.832261236716 -1.468129888929 -1.442876662824 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.832261236716 -1.468129888929 -1.442876662824 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.832261236716 -1.468129888929 -1.442876662824 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.832261236716 -1.468129888929 -1.442876662824 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.832261312017 1.468130652872 -1.442875767370 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.832261312017 1.468130652872 -1.442875767370 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.832261312017 1.468130652872 -1.442875767370 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.832261312017 1.468130652872 -1.442875767370 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.239035674209 0.000000053082 2.603692911546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.239035674209 0.000000053082 2.603692911546 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.660044224517 -2.244617542671 -3.357374088784 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.660044224517 -2.244617542671 -3.357374088784 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.660043213948 2.244619545638 -3.357372570286 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.660043213948 2.244619545638 -3.357372570286 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.434465201642 -0.000000355310 0.005227856832 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.434465201642 -0.000000355310 0.005227856832 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.262976351030 2.161517005201 -0.514415214706 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.262976351030 2.161517005201 -0.514415214706 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.262976351030 2.161517005201 -0.514415214706 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.262976351030 2.161517005201 -0.514415214706 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.262975571003 -2.161517023221 -0.514414751891 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.262975571003 -2.161517023221 -0.514414751891 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.262975571003 -2.161517023221 -0.514414751891 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.262975571003 -2.161517023221 -0.514414751891 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.382098304479 2.446353288609 0.203821850323 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.382098304479 2.446353288609 0.203821850323 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.382098304479 2.446353288609 0.203821850323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.382098304479 2.446353288609 0.203821850323 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.346542452280 4.512291299556 0.268349859484 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.346542452280 4.512291299556 0.268349859484 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 1.194717904180 1.264932253641 2.796610854361 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 1.194717904180 1.264932253641 2.796610854361 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 1.194717904180 1.264932253641 2.796610854361 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 1.194717904180 1.264932253641 2.796610854361 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 1.070589059611 2.414625125485 4.493532558754 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 1.070589059611 2.414625125485 4.493532558754 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 1.194718481176 -1.264935178675 2.796609552754 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 1.194718481176 -1.264935178675 2.796609552754 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 1.194718481176 -1.264935178675 2.796609552754 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 1.194718481176 -1.264935178675 2.796609552754 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 1.070590132939 -2.414629887203 4.493530056137 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 1.070590132939 -2.414629887203 4.493530056137 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 1.382099200230 -2.446353462000 0.203819322775 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 1.382099200230 -2.446353462000 0.203819322775 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 1.382099200230 -2.446353462000 0.203819322775 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 1.382099200230 -2.446353462000 0.203819322775 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 1.346544084652 -4.512291549633 0.268345242371 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 1.346544084652 -4.512291549633 0.268345242371 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 3.844402397400 -1.470186819704 -1.078482193332 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 3.844402397400 -1.470186819704 -1.078482193332 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 3.844402397400 -1.470186819704 -1.078482193332 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 3.844402397400 -1.470186819704 -1.078482193332 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 3.958343668886 -2.208196674839 -3.013250400034 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 3.958343668886 -2.208196674839 -3.013250400034 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 5.483068607178 -2.210481500158 -0.057805317860 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 5.483068607178 -2.210481500158 -0.057805317860 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 3.844402191984 1.470188855275 -1.078480099224 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 3.844402191984 1.470188855275 -1.078480099224 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 3.844402191984 1.470188855275 -1.078480099224 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 3.844402191984 1.470188855275 -1.078480099224 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 3.958344417114 2.208201523169 -3.013247165129 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 3.958344417114 2.208201523169 -3.013247165129 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.483067706007 2.210482266173 -0.057801182161 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.483067706007 2.210482266173 -0.057801182161 0.1612777588D+00 0.1000000000D+01 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 674.9065951861 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\Final endo product B3LYP optimisation.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) = -500.585709605 A.U. after 1 cycles NFock= 1 Conv=0.21D-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= 7.50D+01 3.70D+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= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.25D-13 7.91D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.67D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 2 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 3 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 4 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 6 3S -0.00001 -0.00295 -0.01382 0.00293 0.00000 7 3PX 0.00000 -0.00061 -0.00078 0.00182 0.00000 8 3PY -0.00122 0.00000 0.00000 0.00000 0.00006 9 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 10 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 11 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 12 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 13 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S -0.00001 -0.00001 -0.00018 0.70221 0.70257 17 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 18 2PX 0.00026 -0.00020 -0.00002 -0.00041 -0.00029 19 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 20 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 21 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02515 22 3PX -0.00142 0.00074 -0.00080 -0.00035 -0.00035 23 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 24 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 25 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 26 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 27 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 28 4XY -0.00006 0.00007 -0.00004 0.00006 -0.00001 29 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 30 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 31 3 C 1S 0.00001 -0.00001 -0.00018 0.70223 -0.70255 32 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 33 2PX -0.00026 -0.00020 -0.00002 -0.00041 0.00029 34 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 35 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 36 3S -0.00157 -0.00120 0.00121 -0.01053 0.02515 37 3PX 0.00142 0.00073 -0.00080 -0.00035 0.00035 38 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 39 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 40 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 41 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 42 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 43 4XY -0.00006 -0.00007 0.00004 -0.00006 -0.00001 44 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 45 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 46 4 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 47 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 48 5 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 49 2S 0.00002 0.00010 0.00025 0.00155 0.00120 50 6 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 51 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 52 7 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 53 2S 0.00000 0.00010 0.00232 0.00039 0.00000 54 8 O 1S 0.70362 0.70026 -0.00008 -0.00006 0.00017 55 2S 0.01818 0.01817 -0.00003 -0.00006 0.00059 56 2PX 0.00024 0.00023 0.00010 -0.00009 0.00006 57 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 58 2PZ 0.00006 0.00008 -0.00005 0.00006 0.00001 59 3S 0.00957 0.00939 0.00131 0.00086 -0.00504 60 3PX 0.00036 0.00022 -0.00064 0.00051 -0.00128 61 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 62 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 63 4XX -0.00587 -0.00582 -0.00019 -0.00036 0.00057 64 4YY -0.00585 -0.00590 -0.00050 -0.00002 0.00045 65 4ZZ -0.00585 -0.00580 0.00001 -0.00012 0.00035 66 4XY -0.00001 0.00000 -0.00017 0.00009 -0.00012 67 4XZ 0.00000 0.00004 0.00016 0.00021 -0.00028 68 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 69 9 O 1S -0.70025 0.70362 -0.00008 -0.00006 -0.00017 70 2S -0.01809 0.01825 -0.00003 -0.00006 -0.00059 71 2PX -0.00024 0.00024 0.00010 -0.00009 -0.00006 72 2PY -0.00059 0.00056 -0.00002 0.00001 -0.00003 73 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 74 3S -0.00952 0.00944 0.00131 0.00086 0.00504 75 3PX -0.00035 0.00022 -0.00064 0.00051 0.00128 76 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 77 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 78 4XX 0.00584 -0.00585 -0.00019 -0.00036 -0.00057 79 4YY 0.00583 -0.00593 -0.00050 -0.00002 -0.00045 80 4ZZ 0.00582 -0.00583 0.00001 -0.00012 -0.00035 81 4XY -0.00001 0.00000 0.00017 -0.00009 -0.00012 82 4XZ 0.00000 0.00004 0.00016 0.00021 0.00028 83 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 84 10 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 85 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 86 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 87 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 88 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 89 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 90 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 91 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 92 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 93 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 94 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 95 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 96 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 97 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 98 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 99 11 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 100 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 101 12 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 102 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 103 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 104 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 105 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 106 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 107 3PX 0.00003 -0.00003 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1.99223 153 2S 0.68010 154 2PX 0.69711 155 2PY 0.68298 156 2PZ 0.71298 157 3S 0.59657 158 3PX 0.29641 159 3PY 0.27492 160 3PZ 0.31778 161 4XX 0.00155 162 4YY -0.00242 163 4ZZ 0.00533 164 4XY 0.00710 165 4XZ 0.00687 166 4YZ 0.00696 167 19 H 1S 0.53121 168 2S 0.33292 169 20 H 1S 0.53091 170 2S 0.32221 171 21 C 1S 1.99223 172 2S 0.68010 173 2PX 0.69711 174 2PY 0.68298 175 2PZ 0.71298 176 3S 0.59657 177 3PX 0.29641 178 3PY 0.27492 179 3PZ 0.31778 180 4XX 0.00155 181 4YY -0.00242 182 4ZZ 0.00533 183 4XY 0.00710 184 4XZ 0.00687 185 4YZ 0.00696 186 22 H 1S 0.53121 187 2S 0.33292 188 23 H 1S 0.53091 189 2S 0.32221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.639603 -0.059601 -0.059601 0.358833 0.006308 0.006308 2 C -0.059601 4.892629 0.331143 0.001235 0.365725 -0.034798 3 C -0.059601 0.331143 4.892628 0.001235 -0.034798 0.365725 4 H 0.358833 0.001235 0.001235 0.673621 -0.000527 -0.000527 5 H 0.006308 0.365725 -0.034798 -0.000527 0.627301 -0.005568 6 H 0.006308 -0.034798 0.365725 -0.000527 -0.005568 0.627301 7 H 0.364983 0.003252 0.003252 -0.069858 0.000260 0.000260 8 O 0.264797 -0.036360 0.246286 -0.049626 0.002296 -0.041649 9 O 0.264797 0.246286 -0.036360 -0.049626 -0.041649 0.002296 10 C 0.000408 -0.048107 0.343219 0.002649 0.002838 -0.064674 11 H -0.000365 0.005480 -0.037270 0.000090 -0.000193 -0.003932 12 C 0.001171 -0.028431 -0.026687 0.001422 0.000872 0.005960 13 H -0.000082 0.000063 0.002309 0.000313 0.000019 -0.000173 14 C 0.001171 -0.026687 -0.028431 0.001422 0.005960 0.000872 15 H -0.000082 0.002309 0.000063 0.000313 -0.000173 0.000019 16 C 0.000408 0.343219 -0.048107 0.002649 -0.064674 0.002838 17 H -0.000365 -0.037270 0.005480 0.000090 -0.003932 -0.000193 18 C -0.000047 -0.033795 -0.016249 -0.000086 0.000160 0.000491 19 H -0.000008 -0.005205 0.001435 -0.000003 0.006535 -0.000441 20 H 0.000002 0.003783 0.000220 0.000001 -0.000230 0.000020 21 C -0.000047 -0.016249 -0.033795 -0.000086 0.000491 0.000160 22 H -0.000008 0.001435 -0.005205 -0.000003 -0.000441 0.006535 23 H 0.000002 0.000220 0.003783 0.000001 0.000020 -0.000230 7 8 9 10 11 12 1 C 0.364983 0.264797 0.264797 0.000408 -0.000365 0.001171 2 C 0.003252 -0.036360 0.246286 -0.048107 0.005480 -0.028431 3 C 0.003252 0.246286 -0.036360 0.343219 -0.037270 -0.026687 4 H -0.069858 -0.049626 -0.049626 0.002649 0.000090 0.001422 5 H 0.000260 0.002296 -0.041649 0.002838 -0.000193 0.000872 6 H 0.000260 -0.041649 0.002296 -0.064674 -0.003932 0.005960 7 H 0.627352 -0.034085 -0.034085 -0.000444 -0.000004 0.000368 8 O -0.034085 8.247639 -0.048661 -0.049862 0.000432 0.005344 9 O -0.034085 -0.048661 8.247639 0.000024 -0.000065 -0.000935 10 C -0.000444 -0.049862 0.000024 5.082383 0.369219 0.360505 11 H -0.000004 0.000432 -0.000065 0.369219 0.606830 -0.036686 12 C 0.000368 0.005344 -0.000935 0.360505 -0.036686 4.941697 13 H -0.000003 0.000132 -0.000027 -0.042708 -0.005661 0.367828 14 C 0.000368 -0.000935 0.005344 -0.045469 0.006232 0.664726 15 H -0.000003 -0.000027 0.000132 0.005446 -0.000137 -0.047095 16 C -0.000444 0.000024 -0.049862 0.008009 0.000148 -0.045469 17 H -0.000004 -0.000065 0.000432 0.000148 0.000001 0.006232 18 C 0.000014 0.000215 0.002811 -0.043914 0.005288 -0.030771 19 H 0.000000 0.000001 0.000069 0.001133 -0.000157 0.000968 20 H 0.000000 0.000001 -0.000061 0.001518 -0.000133 0.002201 21 C 0.000014 0.002811 0.000215 0.327552 -0.036562 -0.029883 22 H 0.000000 0.000069 0.000001 -0.036319 -0.001858 0.005205 23 H 0.000000 -0.000061 0.000001 -0.025572 -0.002562 -0.004543 13 14 15 16 17 18 1 C -0.000082 0.001171 -0.000082 0.000408 -0.000365 -0.000047 2 C 0.000063 -0.026687 0.002309 0.343219 -0.037270 -0.033795 3 C 0.002309 -0.028431 0.000063 -0.048107 0.005480 -0.016249 4 H 0.000313 0.001422 0.000313 0.002649 0.000090 -0.000086 5 H 0.000019 0.005960 -0.000173 -0.064674 -0.003932 0.000160 6 H -0.000173 0.000872 0.000019 0.002838 -0.000193 0.000491 7 H -0.000003 0.000368 -0.000003 -0.000444 -0.000004 0.000014 8 O 0.000132 -0.000935 -0.000027 0.000024 -0.000065 0.000215 9 O -0.000027 0.005344 0.000132 -0.049862 0.000432 0.002811 10 C -0.042708 -0.045469 0.005446 0.008009 0.000148 -0.043914 11 H -0.005661 0.006232 -0.000137 0.000148 0.000001 0.005288 12 C 0.367828 0.664726 -0.047095 -0.045469 0.006232 -0.030771 13 H 0.592201 -0.047095 -0.006758 0.005446 -0.000137 -0.000116 14 C -0.047095 4.941697 0.367828 0.360505 -0.036686 -0.029883 15 H -0.006758 0.367828 0.592201 -0.042708 -0.005661 0.003026 16 C 0.005446 0.360505 -0.042708 5.082383 0.369219 0.327552 17 H -0.000137 -0.036686 -0.005661 0.369219 0.606830 -0.036562 18 C -0.000116 -0.029883 0.003026 0.327552 -0.036562 5.111681 19 H 0.000018 0.005205 -0.000170 -0.036319 -0.001858 0.360620 20 H -0.000009 -0.004543 0.000506 -0.025572 -0.002562 0.367223 21 C 0.003026 -0.030771 -0.000116 -0.043914 0.005288 0.351543 22 H -0.000170 0.000968 0.000018 0.001133 -0.000157 -0.032473 23 H 0.000506 0.002201 -0.000009 0.001518 -0.000133 -0.030269 19 20 21 22 23 1 C -0.000008 0.000002 -0.000047 -0.000008 0.000002 2 C -0.005205 0.003783 -0.016249 0.001435 0.000220 3 C 0.001435 0.000220 -0.033795 -0.005205 0.003783 4 H -0.000003 0.000001 -0.000086 -0.000003 0.000001 5 H 0.006535 -0.000230 0.000491 -0.000441 0.000020 6 H -0.000441 0.000020 0.000160 0.006535 -0.000230 7 H 0.000000 0.000000 0.000014 0.000000 0.000000 8 O 0.000001 0.000001 0.002811 0.000069 -0.000061 9 O 0.000069 -0.000061 0.000215 0.000001 0.000001 10 C 0.001133 0.001518 0.327552 -0.036319 -0.025572 11 H -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 12 C 0.000968 0.002201 -0.029883 0.005205 -0.004543 13 H 0.000018 -0.000009 0.003026 -0.000170 0.000506 14 C 0.005205 -0.004543 -0.030771 0.000968 0.002201 15 H -0.000170 0.000506 -0.000116 0.000018 -0.000009 16 C -0.036319 -0.025572 -0.043914 0.001133 0.001518 17 H -0.001858 -0.002562 0.005288 -0.000157 -0.000133 18 C 0.360620 0.367223 0.351543 -0.032473 -0.030269 19 H 0.605968 -0.036783 -0.032473 -0.008683 0.004279 20 H -0.036783 0.583397 -0.030269 0.004279 -0.009863 21 C -0.032473 -0.030269 5.111681 0.360620 0.367223 22 H -0.008683 0.004279 0.360620 0.605968 -0.036783 23 H 0.004279 -0.009863 0.367223 -0.036783 0.583397 Mulliken charges: 1 1 C 0.211413 2 C 0.129724 3 C 0.129724 4 H 0.126466 5 H 0.133402 6 H 0.133402 7 H 0.138806 8 O -0.508717 9 O -0.508717 10 C -0.147983 11 H 0.131865 12 C -0.113998 13 H 0.131078 14 C -0.113998 15 H 0.131078 16 C -0.147983 17 H 0.131865 18 C -0.276459 19 H 0.135870 20 H 0.146875 21 C -0.276459 22 H 0.135870 23 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476685 2 C 0.263126 3 C 0.263126 8 O -0.508717 9 O -0.508717 10 C -0.016118 12 C 0.017080 14 C 0.017080 16 C -0.016118 18 C 0.006286 21 C 0.006286 APT charges: 1 1 C 0.839485 2 C 0.434933 3 C 0.434933 4 H -0.093063 5 H -0.070861 6 H -0.070861 7 H -0.079992 8 O -0.688287 9 O -0.688287 10 C 0.049085 11 H -0.043183 12 C -0.035101 13 H 0.011830 14 C -0.035101 15 H 0.011830 16 C 0.049085 17 H -0.043183 18 C 0.091032 19 H -0.042335 20 H -0.040329 21 C 0.091032 22 H -0.042335 23 H -0.040329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.666430 2 C 0.364071 3 C 0.364071 8 O -0.688287 9 O -0.688287 10 C 0.005902 12 C -0.023270 14 C -0.023270 16 C 0.005903 18 C 0.008369 21 C 0.008369 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3699 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7030 YYYY= -445.6095 ZZZZ= -349.6683 XXXY= 0.0000 XXXZ= -5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065951861D+02 E-N=-2.515053721474D+03 KE= 4.960199753470D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148003 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655552 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004350 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455072 26 O -0.463443 1.149510 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552676 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567192 35 O -0.344940 1.574090 36 O -0.325571 2.237100 37 O -0.309059 1.459704 38 O -0.302317 1.580021 39 O -0.261940 1.612198 40 O -0.257652 2.138169 41 O -0.232181 1.732973 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288860 45 V 0.116761 0.925706 46 V 0.126804 1.647545 47 V 0.139418 1.036996 48 V 0.145294 1.227538 49 V 0.145501 1.326038 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462192 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720896 57 V 0.211610 1.642444 58 V 0.224738 1.678889 59 V 0.228397 1.345010 60 V 0.238405 2.262709 61 V 0.239834 1.342929 62 V 0.256817 1.671847 63 V 0.284357 1.908819 64 V 0.316901 2.134024 65 V 0.344927 1.940991 66 V 0.412314 2.084274 67 V 0.414580 2.306702 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955144 71 V 0.535600 1.884535 72 V 0.540798 2.627001 73 V 0.559943 2.117061 74 V 0.564685 2.336884 75 V 0.581442 1.864690 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488708 79 V 0.637086 2.072860 80 V 0.639006 2.727390 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258101 84 V 0.708335 2.306678 85 V 0.730287 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417483 88 V 0.802982 2.483145 89 V 0.817738 2.356044 90 V 0.825674 2.815878 91 V 0.838850 2.570426 92 V 0.841881 2.706110 93 V 0.854249 2.520580 94 V 0.856024 2.398291 95 V 0.857284 2.699936 96 V 0.876615 2.743623 97 V 0.888611 2.396605 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948392 2.792774 103 V 0.962358 2.762709 104 V 0.964049 2.503742 105 V 0.977223 2.597607 106 V 1.008643 2.595916 107 V 1.070069 2.655761 108 V 1.107316 2.604106 109 V 1.108402 2.749580 110 V 1.147202 2.600383 111 V 1.178598 2.470603 112 V 1.195584 2.769835 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421369 116 V 1.300879 2.671123 117 V 1.385273 2.960372 118 V 1.393040 2.854090 119 V 1.479628 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618787 2.806169 124 V 1.636165 2.820495 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707862 2.953003 128 V 1.712531 3.023375 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038214 132 V 1.798944 3.075327 133 V 1.834617 3.160420 134 V 1.851492 3.053069 135 V 1.865302 3.147533 136 V 1.878027 3.566525 137 V 1.928308 3.416690 138 V 1.957435 3.268099 139 V 1.959292 3.421996 140 V 1.999322 3.447044 141 V 2.013071 3.952857 142 V 2.026601 3.614266 143 V 2.043206 3.410307 144 V 2.045762 3.629208 145 V 2.059921 3.704472 146 V 2.110503 3.472697 147 V 2.117961 3.452024 148 V 2.137188 3.626204 149 V 2.218588 3.817086 150 V 2.222344 3.630894 151 V 2.245368 3.718469 152 V 2.250940 3.954220 153 V 2.282063 3.635583 154 V 2.285166 3.656063 155 V 2.310644 3.676154 156 V 2.364173 3.797310 157 V 2.417373 3.754906 158 V 2.420580 3.906936 159 V 2.446787 3.920773 160 V 2.454273 3.866002 161 V 2.483783 3.936186 162 V 2.494379 3.967504 163 V 2.546862 4.033792 164 V 2.589886 4.107256 165 V 2.630359 4.334966 166 V 2.667283 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205269 171 V 2.743157 4.380078 172 V 2.819706 4.336332 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567134 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145816 5.105370 179 V 4.028667 10.807890 180 V 4.182260 10.211086 181 V 4.204133 10.679777 182 V 4.275298 10.184721 183 V 4.293750 10.399079 184 V 4.418462 10.691718 185 V 4.422060 10.511254 186 V 4.564749 10.565206 187 V 4.570099 10.684285 188 V 4.723816 11.154862 189 V 4.981174 11.893036 Total kinetic energy from orbitals= 4.960199753470D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 -5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8992 -0.0008 -0.0002 0.0004 8.7633 9.6996 Low frequencies --- 82.0106 179.8688 221.6551 Diagonal vibrational polarizability: 11.8386898 3.6652626 7.4611228 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 -- 82.0104 179.8642 221.6546 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1524 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 2 6 0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 3 6 -0.03 0.04 0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 4 1 0.00 -0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 5 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 6 1 -0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 7 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 8 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 9 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 10 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 11 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 12 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 13 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 14 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 15 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 16 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 17 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 18 6 0.00 -0.07 0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 19 1 0.10 -0.22 0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 20 1 -0.05 0.00 0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 21 6 0.00 -0.07 -0.11 0.01 0.00 0.05 0.08 0.00 0.13 22 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 0.38 0.17 0.22 23 1 0.05 0.00 -0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 4 5 6 A A A Frequencies -- 223.0793 340.8098 349.4032 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9131 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 0.02 2 6 0.00 0.00 -0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 3 6 0.00 0.00 -0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 4 1 -0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 0.02 5 1 -0.14 -0.01 -0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 6 1 -0.14 0.01 -0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 7 1 0.04 0.00 -0.18 0.00 0.32 0.00 -0.08 0.00 0.02 8 8 0.10 0.02 0.20 0.21 0.04 0.10 -0.07 0.00 0.01 9 8 0.10 -0.02 0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 10 6 0.02 0.00 -0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 11 1 0.02 0.00 -0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 12 6 -0.20 0.00 -0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 13 1 -0.44 0.00 -0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 14 6 -0.20 0.00 -0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 15 1 -0.44 0.00 -0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 16 6 0.02 0.00 -0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 17 1 0.02 0.00 -0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 18 6 0.09 0.00 0.04 0.04 0.16 0.04 0.09 0.00 0.13 19 1 0.21 0.00 0.05 0.16 0.12 0.06 0.34 0.00 0.15 20 1 0.02 0.00 0.14 0.04 0.26 0.12 -0.05 0.00 0.35 21 6 0.09 0.00 0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 22 1 0.21 0.00 0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 23 1 0.02 0.00 0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 7 8 9 A A A Frequencies -- 408.3574 482.8102 568.3991 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.12 0.00 -0.04 0.00 0.00 0.00 2 6 0.08 0.07 0.05 0.03 0.00 -0.10 0.09 0.04 0.08 3 6 -0.08 0.07 -0.05 0.03 0.00 -0.10 -0.09 0.04 -0.08 4 1 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.01 0.00 5 1 0.15 0.04 0.06 0.04 -0.04 -0.09 0.21 -0.03 0.12 6 1 -0.15 0.04 -0.06 0.04 0.04 -0.09 -0.21 -0.03 -0.12 7 1 0.00 -0.02 0.00 0.14 0.00 -0.15 0.00 -0.13 0.00 8 8 -0.05 0.10 0.06 0.16 0.01 0.05 -0.10 0.07 0.03 9 8 0.05 0.10 -0.06 0.16 -0.01 0.05 0.10 0.07 -0.03 10 6 -0.13 -0.05 -0.05 -0.15 0.02 -0.01 -0.03 -0.05 -0.16 11 1 -0.01 -0.05 -0.04 -0.22 0.01 -0.01 -0.06 -0.06 0.05 12 6 -0.26 -0.03 -0.05 0.03 0.00 0.00 0.14 -0.16 -0.14 13 1 -0.52 0.00 -0.09 0.49 0.00 0.03 0.29 -0.03 -0.22 14 6 0.26 -0.03 0.05 0.03 0.00 0.00 -0.14 -0.16 0.14 15 1 0.52 0.00 0.09 0.49 0.00 0.03 -0.29 -0.03 0.22 16 6 0.13 -0.05 0.05 -0.15 -0.02 -0.01 0.03 -0.05 0.16 17 1 0.01 -0.05 0.04 -0.22 -0.01 -0.01 0.06 -0.06 -0.05 18 6 0.09 -0.12 -0.01 -0.19 -0.01 0.07 -0.04 0.08 0.04 19 1 0.05 -0.12 -0.02 -0.14 0.02 0.06 -0.30 0.09 0.03 20 1 0.15 -0.06 -0.06 -0.18 0.02 0.08 0.10 0.07 -0.19 21 6 -0.09 -0.12 0.01 -0.19 0.01 0.07 0.04 0.08 -0.04 22 1 -0.05 -0.12 0.02 -0.14 -0.02 0.06 0.30 0.09 -0.03 23 1 -0.15 -0.06 0.06 -0.18 -0.02 0.08 -0.10 0.07 0.19 10 11 12 A A A Frequencies -- 641.3401 652.8395 733.9166 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.08 0.00 0.03 0.00 -0.03 2 6 0.08 -0.05 0.19 0.06 -0.09 -0.06 -0.04 -0.01 -0.05 3 6 0.08 0.05 0.19 -0.06 -0.09 0.06 -0.04 0.01 -0.05 4 1 0.02 0.00 -0.01 0.00 0.04 0.00 0.06 0.00 -0.03 5 1 0.07 0.17 0.10 0.00 -0.05 -0.08 -0.02 -0.05 -0.03 6 1 0.07 -0.17 0.10 0.00 -0.05 0.08 -0.02 0.05 -0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 8 8 -0.01 -0.01 -0.03 -0.04 0.07 0.03 0.00 0.06 0.01 9 8 -0.01 0.01 -0.03 0.04 0.07 -0.03 0.00 -0.06 0.01 10 6 0.02 0.30 0.00 -0.15 -0.07 0.03 0.01 -0.03 -0.01 11 1 0.06 0.30 0.04 -0.13 -0.06 -0.16 0.01 -0.03 -0.01 12 6 0.04 0.01 -0.23 0.16 0.10 0.07 0.13 0.00 0.03 13 1 -0.23 -0.22 -0.10 0.38 0.09 0.10 -0.66 0.03 -0.05 14 6 0.04 -0.01 -0.23 -0.16 0.10 -0.07 0.13 0.00 0.03 15 1 -0.23 0.22 -0.10 -0.38 0.09 -0.10 -0.66 -0.03 -0.05 16 6 0.02 -0.30 0.00 0.15 -0.07 -0.03 0.01 0.03 -0.01 17 1 0.06 -0.30 0.04 0.13 -0.06 0.16 0.01 0.03 -0.01 18 6 -0.12 -0.04 0.07 0.17 -0.08 -0.08 -0.07 0.01 0.03 19 1 0.04 0.03 0.05 0.12 0.02 -0.12 0.03 -0.01 0.05 20 1 -0.09 0.09 0.11 0.28 0.01 -0.19 -0.09 0.06 0.11 21 6 -0.12 0.04 0.07 -0.17 -0.08 0.08 -0.07 -0.01 0.03 22 1 0.04 -0.03 0.05 -0.12 0.02 0.12 0.03 0.01 0.05 23 1 -0.09 -0.09 0.11 -0.28 0.01 0.19 -0.09 -0.06 0.11 13 14 15 A A A Frequencies -- 744.3317 791.6770 812.5845 Red. masses -- 7.1264 2.1582 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8496 4.4204 6.3662 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.13 0.04 0.00 -0.03 0.00 -0.03 0.00 2 6 -0.08 -0.14 0.03 0.02 0.08 0.15 -0.03 0.20 0.09 3 6 -0.08 0.14 0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 4 1 0.40 0.00 -0.18 0.09 0.00 -0.04 0.00 0.03 0.00 5 1 0.00 -0.01 -0.02 0.11 0.23 0.09 -0.06 0.23 0.09 6 1 0.00 0.01 -0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 7 1 0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 8 8 -0.05 0.40 0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 9 8 -0.05 -0.40 0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 10 6 0.02 0.05 0.02 -0.05 -0.10 -0.05 -0.06 0.04 -0.03 11 1 0.13 0.05 0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 12 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 13 1 0.36 -0.03 0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 14 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 15 1 0.36 0.03 0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 16 6 0.02 -0.05 0.02 -0.05 0.10 -0.05 0.06 0.04 0.03 17 1 0.13 -0.05 0.08 -0.09 0.10 -0.11 -0.20 0.05 -0.10 18 6 0.06 0.00 -0.02 -0.02 0.02 -0.07 0.17 -0.05 -0.05 19 1 0.01 0.01 -0.03 0.31 -0.24 0.05 0.06 0.03 -0.09 20 1 0.08 -0.02 -0.07 -0.19 0.20 0.32 0.29 0.05 -0.18 21 6 0.06 0.00 -0.02 -0.02 -0.02 -0.07 -0.17 -0.05 0.05 22 1 0.01 -0.01 -0.03 0.31 0.24 0.05 -0.06 0.03 0.09 23 1 0.08 0.02 -0.07 -0.19 -0.20 0.32 -0.29 0.05 0.18 16 17 18 A A A Frequencies -- 834.7065 859.3929 865.8227 Red. masses -- 2.1908 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1445 9.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 0.02 2 6 0.00 -0.06 -0.07 0.06 -0.01 0.16 0.02 -0.08 -0.03 3 6 0.00 0.06 -0.07 -0.06 -0.01 -0.16 0.02 0.08 -0.03 4 1 -0.05 0.00 0.01 0.00 0.01 0.00 -0.06 0.00 0.02 5 1 -0.05 -0.13 -0.05 0.15 -0.23 0.26 -0.02 -0.17 0.00 6 1 -0.05 0.13 -0.05 -0.15 -0.23 -0.26 -0.02 0.17 0.00 7 1 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 8 8 0.00 -0.03 0.01 0.02 0.01 0.02 -0.02 -0.02 0.00 9 8 0.00 0.03 0.01 -0.02 0.01 -0.02 -0.02 0.02 0.00 10 6 -0.03 0.12 0.02 -0.06 0.15 0.01 0.11 -0.03 0.00 11 1 -0.08 0.12 0.11 -0.06 0.15 0.00 0.45 -0.03 0.01 12 6 0.00 0.01 0.10 0.02 -0.04 0.13 -0.04 0.00 0.00 13 1 -0.04 -0.02 0.12 0.12 -0.30 0.32 0.19 0.03 -0.01 14 6 0.00 -0.01 0.10 -0.02 -0.04 -0.13 -0.04 0.00 0.00 15 1 -0.04 0.02 0.12 -0.12 -0.30 -0.32 0.19 -0.03 -0.01 16 6 -0.03 -0.12 0.02 0.06 0.15 -0.01 0.11 0.03 0.00 17 1 -0.08 -0.12 0.11 0.06 0.15 0.00 0.45 0.03 0.01 18 6 0.02 -0.09 -0.11 -0.03 -0.05 0.01 -0.10 0.13 0.00 19 1 0.37 -0.35 0.02 -0.08 -0.14 0.05 0.08 -0.06 0.09 20 1 -0.04 0.24 0.23 -0.09 -0.12 0.06 -0.11 0.34 0.17 21 6 0.02 0.09 -0.11 0.03 -0.05 -0.01 -0.10 -0.13 0.00 22 1 0.37 0.35 0.02 0.08 -0.14 -0.05 0.08 0.06 0.09 23 1 -0.04 -0.24 0.23 0.09 -0.12 -0.06 -0.11 -0.34 0.17 19 20 21 A A A Frequencies -- 916.2199 959.8032 971.3717 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2339 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 2 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 0.01 3 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 4 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 5 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 6 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 7 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 8 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 9 8 0.02 0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 10 6 0.10 -0.06 0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 11 1 0.26 -0.06 0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 12 6 -0.01 0.02 -0.01 -0.01 0.04 0.15 0.11 0.00 0.03 13 1 0.08 0.08 -0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 14 6 0.01 0.02 0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 15 1 -0.08 0.08 0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 16 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 17 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 18 6 0.04 0.02 -0.12 -0.01 0.07 0.02 0.02 0.00 0.00 19 1 0.42 0.12 -0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 20 1 -0.09 0.10 0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 21 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 22 1 -0.42 0.12 0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 23 1 0.09 0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 22 23 24 A A A Frequencies -- 997.5412 999.6185 1003.2429 Red. masses -- 3.1319 4.9523 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1176 9.9738 3.6465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 -0.07 0.00 2 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 -0.02 -0.02 -0.01 3 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 0.02 -0.02 0.01 4 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 -0.03 0.00 5 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 -0.13 -0.05 -0.01 6 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 0.13 -0.05 0.01 7 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 -0.11 0.00 8 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 0.02 0.04 -0.01 9 8 0.05 -0.11 -0.04 0.05 0.15 0.01 -0.02 0.04 0.01 10 6 0.05 0.05 0.02 -0.07 -0.01 0.02 -0.09 0.08 0.08 11 1 0.17 0.05 0.12 0.17 0.00 0.14 -0.32 0.07 0.27 12 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 0.06 -0.01 -0.13 13 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 -0.10 0.17 -0.26 14 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 -0.06 -0.01 0.13 15 1 0.08 0.05 0.11 -0.07 0.04 0.00 0.10 0.17 0.26 16 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 0.09 0.08 -0.08 17 1 -0.17 0.05 -0.12 0.17 0.00 0.14 0.32 0.07 -0.27 18 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 -0.04 -0.05 -0.05 19 1 0.25 0.02 -0.08 0.07 0.16 -0.05 0.12 -0.14 -0.01 20 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 -0.22 -0.14 0.17 21 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 0.04 -0.05 0.05 22 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 -0.12 -0.14 0.01 23 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 0.22 -0.14 -0.17 25 26 27 A A A Frequencies -- 1035.0224 1050.6227 1055.8834 Red. masses -- 3.8594 2.7359 2.4469 Frc consts -- 2.4360 1.7793 1.6073 IR Inten -- 0.7100 7.1391 8.9897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.05 0.00 0.06 -0.01 0.00 0.00 2 6 -0.10 -0.11 -0.10 0.13 -0.10 0.02 -0.06 0.11 -0.05 3 6 0.10 -0.11 0.10 0.13 0.10 0.02 -0.06 -0.11 -0.05 4 1 0.00 -0.08 0.00 -0.13 0.00 0.07 0.04 0.00 0.00 5 1 -0.11 -0.27 -0.04 0.20 -0.36 0.13 0.01 0.22 -0.09 6 1 0.11 -0.27 0.04 0.20 0.36 0.13 0.01 -0.22 -0.09 7 1 0.00 -0.20 0.00 -0.04 0.00 0.00 -0.02 0.00 0.05 8 8 -0.04 0.04 0.01 -0.02 0.02 0.00 0.02 0.02 0.00 9 8 0.04 0.04 -0.01 -0.02 -0.02 0.00 0.02 -0.02 0.00 10 6 0.10 0.21 -0.05 -0.16 0.00 -0.02 -0.04 0.05 0.12 11 1 0.26 0.22 -0.16 -0.14 0.00 -0.06 -0.15 0.04 0.12 12 6 -0.03 -0.09 -0.08 0.03 0.00 0.01 0.01 -0.01 -0.05 13 1 0.04 -0.18 -0.01 -0.13 0.02 -0.02 -0.04 -0.26 0.10 14 6 0.03 -0.09 0.08 0.03 0.00 0.01 0.01 0.01 -0.05 15 1 -0.04 -0.18 0.01 -0.13 -0.02 -0.02 -0.04 0.26 0.10 16 6 -0.10 0.21 0.05 -0.16 0.00 -0.02 -0.04 -0.05 0.12 17 1 -0.26 0.22 0.16 -0.14 0.00 -0.06 -0.15 -0.04 0.12 18 6 0.14 -0.03 -0.01 0.06 0.13 -0.04 0.04 0.15 -0.03 19 1 -0.05 0.02 -0.04 0.17 0.37 -0.12 0.06 0.05 0.02 20 1 0.25 0.01 -0.15 -0.06 -0.07 -0.01 0.21 0.45 -0.08 21 6 -0.14 -0.03 0.01 0.06 -0.13 -0.04 0.04 -0.15 -0.03 22 1 0.05 0.02 0.04 0.17 -0.37 -0.12 0.06 -0.05 0.02 23 1 -0.25 0.01 0.15 -0.06 0.07 -0.01 0.21 -0.45 -0.08 28 29 30 A A A Frequencies -- 1108.6961 1114.8394 1140.4475 Red. masses -- 6.9745 1.7386 2.7904 Frc consts -- 5.0511 1.2732 2.1383 IR Inten -- 18.0136 0.1838 165.7662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 2 6 0.37 -0.03 -0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 3 6 -0.37 -0.03 0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 4 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 0.27 5 1 0.23 -0.23 -0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 6 1 -0.23 -0.23 0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 7 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 8 8 0.18 0.08 -0.11 0.00 0.00 0.02 0.11 0.05 -0.11 9 8 -0.18 0.08 0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 10 6 0.06 0.02 -0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 11 1 0.25 0.02 0.03 0.17 -0.02 0.44 0.23 0.00 0.19 12 6 -0.03 0.00 -0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 13 1 0.02 -0.07 0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 14 6 0.03 0.00 0.03 0.01 0.03 0.01 0.01 0.00 0.00 15 1 -0.02 -0.07 -0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 16 6 -0.06 0.02 0.01 -0.03 -0.01 -0.11 -0.03 0.00 0.00 17 1 -0.25 0.02 -0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 18 6 -0.01 0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 19 1 0.00 0.05 -0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 20 1 -0.04 -0.04 0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 21 6 0.01 0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 22 1 0.00 0.05 0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 23 1 0.04 -0.04 -0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 31 32 33 A A A Frequencies -- 1152.8564 1175.9752 1195.8842 Red. masses -- 1.0374 1.3439 1.7399 Frc consts -- 0.8123 1.0950 1.4660 IR Inten -- 1.5709 14.4132 112.9349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.12 0.00 0.06 0.13 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 3 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 4 1 0.05 0.00 -0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 5 1 -0.05 0.15 -0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 6 1 -0.05 -0.15 -0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 7 1 -0.02 0.00 0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 8 8 -0.01 -0.01 0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 9 8 -0.01 0.01 0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 10 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 11 1 -0.07 0.01 0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 12 6 0.00 0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 13 1 0.02 0.49 -0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 14 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 15 1 0.02 -0.49 -0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 16 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 17 1 -0.07 -0.01 0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 18 6 -0.01 0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 19 1 0.07 0.13 -0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 20 1 0.06 0.09 -0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 21 6 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 22 1 0.07 -0.13 -0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 23 1 0.06 -0.09 -0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 34 35 36 A A A Frequencies -- 1212.2292 1223.0175 1262.4155 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6956 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 2 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 3 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 4 1 -0.03 0.00 0.01 0.00 0.68 0.00 0.00 -0.01 0.00 5 1 -0.02 -0.02 0.01 -0.01 0.09 -0.03 0.10 0.17 -0.03 6 1 -0.02 0.02 0.01 0.01 0.09 0.03 -0.10 0.17 0.03 7 1 0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 0.02 0.00 8 8 -0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 -0.01 9 8 -0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.01 10 6 0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 11 1 -0.21 -0.04 0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 12 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 14 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.04 0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 16 6 0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 17 1 -0.21 0.04 0.30 0.01 0.00 0.04 0.42 0.00 0.14 18 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 0.04 19 1 0.30 0.40 -0.15 0.00 -0.01 0.00 0.06 0.30 -0.08 20 1 -0.10 -0.06 0.05 0.00 0.01 0.00 -0.09 -0.38 0.01 21 6 -0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 22 1 0.30 -0.40 -0.15 0.00 -0.01 0.00 -0.06 0.30 0.08 23 1 -0.10 0.06 0.05 0.00 0.01 0.00 0.09 -0.38 -0.01 37 38 39 A A A Frequencies -- 1271.8328 1284.1741 1326.5227 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 3 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 4 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 5 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 6 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 7 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 9 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 10 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 11 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 12 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 13 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 14 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 15 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 16 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 17 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 18 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 19 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 20 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 21 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 22 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 23 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1344.2446 1357.9277 1359.2485 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 -0.05 -0.02 -0.03 3 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 0.05 -0.02 0.03 4 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 5 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 0.24 0.09 -0.05 6 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 -0.24 0.09 0.05 7 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 -0.16 0.00 8 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 9 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.02 10 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 -0.04 -0.01 -0.10 11 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 0.19 -0.03 0.42 12 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 0.03 0.02 13 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 -0.09 0.10 14 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.03 -0.02 15 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 -0.09 -0.10 16 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 0.04 -0.01 0.10 17 1 -0.09 0.00 0.26 0.22 0.01 -0.13 -0.19 -0.03 -0.42 18 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 0.04 0.04 -0.02 19 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 0.01 0.00 0.00 20 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 -0.20 -0.33 0.11 21 6 -0.06 0.07 0.03 -0.02 0.07 0.01 -0.04 0.04 0.02 22 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 -0.01 0.00 0.00 23 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 0.20 -0.33 -0.11 43 44 45 A A A Frequencies -- 1369.1223 1377.1701 1416.8260 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1175 1.6946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 3 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 4 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 5 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 6 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 7 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 8 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 9 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 10 6 -0.01 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 11 1 -0.01 0.02 -0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 12 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 13 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 14 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 15 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 16 6 0.01 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 17 1 0.01 0.02 0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 18 6 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 19 1 0.04 0.05 -0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 20 1 0.07 0.11 -0.05 0.17 0.18 -0.09 0.03 0.07 0.01 21 6 0.02 -0.02 -0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 22 1 -0.04 0.05 0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 23 1 -0.07 0.11 0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 46 47 48 A A A Frequencies -- 1429.9326 1457.1111 1517.7670 Red. masses -- 1.6319 1.2829 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5458 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 -0.04 0.04 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 3 6 0.04 0.04 0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 4 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 5 1 0.35 -0.18 0.10 0.21 0.08 -0.01 -0.04 0.01 -0.01 6 1 -0.35 -0.18 -0.10 -0.21 0.08 0.01 0.04 0.01 0.01 7 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 8 8 0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 9 8 -0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 10 6 -0.01 -0.04 0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 11 1 0.00 -0.04 -0.23 0.04 0.00 0.01 -0.01 0.01 0.01 12 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 14 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 16 6 0.01 -0.04 -0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 17 1 0.00 -0.04 0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 18 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 19 1 -0.08 -0.19 0.07 0.01 -0.02 0.01 0.42 -0.24 0.13 20 1 -0.01 -0.07 -0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 21 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 22 1 0.08 -0.19 -0.07 -0.01 -0.02 -0.01 -0.42 -0.24 -0.13 23 1 0.01 -0.07 0.04 -0.02 0.00 0.03 -0.13 -0.24 0.41 49 50 51 A A A Frequencies -- 1536.8570 1580.6860 1693.7286 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6230 IR Inten -- 3.5014 4.5879 1.2298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 4 1 0.01 0.00 0.00 0.70 0.00 -0.05 -0.04 0.00 0.00 5 1 0.03 -0.01 0.00 -0.02 0.01 -0.01 -0.05 0.02 -0.01 6 1 0.03 0.01 0.00 -0.02 -0.01 -0.01 -0.05 -0.02 -0.01 7 1 0.00 0.00 -0.01 0.16 0.00 -0.69 -0.01 0.00 0.05 8 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 11 1 0.02 0.01 0.01 0.00 0.00 -0.01 -0.02 -0.07 0.28 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 13 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 0.41 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 15 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 0.41 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 17 1 0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 0.07 0.28 18 6 0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 19 1 -0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 0.01 20 1 -0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 -0.06 21 6 0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 22 1 -0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 0.01 23 1 -0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 -0.06 52 53 54 A A A Frequencies -- 3017.0851 3042.4313 3046.0046 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7855 1.1444 32.8113 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 3 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 4 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.04 -0.04 0.18 0.44 -0.03 0.19 0.47 6 1 0.00 -0.01 0.04 0.04 0.18 -0.44 0.03 0.19 -0.47 7 1 -0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 18 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.01 -0.02 -0.03 19 1 0.00 0.00 0.00 0.02 -0.17 -0.46 -0.02 0.15 0.42 20 1 0.00 0.00 0.00 0.13 -0.06 0.10 -0.14 0.06 -0.10 21 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.02 0.03 22 1 0.00 0.00 0.00 -0.02 -0.17 0.46 0.02 0.15 -0.42 23 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 0.14 0.06 0.10 55 56 57 A A A Frequencies -- 3055.9069 3061.7901 3075.8313 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0169 102.5475 88.4870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.08 0.00 -0.05 2 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 3 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 4 1 0.00 0.00 0.05 -0.01 0.00 -0.10 0.02 0.00 0.31 5 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 -0.01 0.05 0.12 6 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 -0.01 -0.05 0.12 7 1 0.06 0.00 0.02 -0.16 0.00 -0.04 0.89 0.00 0.25 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 18 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 19 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 0.01 0.02 20 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 -0.02 0.01 -0.01 21 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 22 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 -0.01 0.02 23 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 -0.02 -0.01 -0.01 58 59 60 A A A Frequencies -- 3093.4930 3098.4092 3100.0045 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4461 68.3999 10.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 6 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 11 1 0.00 -0.30 -0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 16 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 17 1 0.00 -0.30 0.01 0.01 0.63 -0.02 -0.01 -0.68 0.02 18 6 0.04 -0.01 0.04 0.02 -0.01 0.02 0.00 0.00 0.01 19 1 0.02 -0.08 -0.22 0.00 -0.02 -0.05 0.01 -0.04 -0.12 20 1 -0.47 0.21 -0.30 -0.24 0.10 -0.15 -0.03 0.01 -0.02 21 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 22 1 -0.02 -0.08 0.22 0.00 -0.02 0.05 0.01 0.04 -0.12 23 1 0.47 0.21 0.30 0.24 0.10 0.15 -0.03 -0.01 -0.02 61 62 63 A A A Frequencies -- 3113.2507 3185.5511 3207.6974 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5160 7.6406 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 13 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 14 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 15 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 18 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.51 0.23 0.32 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 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 -- 884.378461552.737201703.80719 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50109 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.93 1139.05 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.59 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.16 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.52 4396.76 4405.23 4425.43 4450.84 4457.91 4460.21 4479.27 4583.29 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150370D-76 -76.822839 -176.891123 Total V=0 0.147908D+16 15.169993 34.930199 Vib (Bot) 0.372527D-90 -90.428843 -208.220105 Vib (Bot) 1 0.251040D+01 0.399742 0.920441 Vib (Bot) 2 0.111673D+01 0.047949 0.110407 Vib (Bot) 3 0.891775D+00 -0.049744 -0.114541 Vib (Bot) 4 0.885546D+00 -0.052789 -0.121551 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362725 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566713 -1.304906 Vib (V=0) 0.366428D+02 1.563989 3.601217 Vib (V=0) 1 0.305971D+01 0.485680 1.118319 Vib (V=0) 2 0.172356D+01 0.236426 0.544390 Vib (V=0) 3 0.152238D+01 0.182523 0.420276 Vib (V=0) 4 0.151695D+01 0.180972 0.416703 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005614 0.000000038 -0.000061247 2 6 0.000054555 0.000080689 -0.000014159 3 6 0.000054601 -0.000080642 -0.000014293 4 1 -0.000010324 0.000000002 -0.000002630 5 1 0.000007986 0.000006601 0.000004892 6 1 0.000007989 -0.000006605 0.000004878 7 1 -0.000015293 -0.000000026 0.000024414 8 8 -0.000044610 -0.000012051 0.000043229 9 8 -0.000044627 0.000011970 0.000043233 10 6 -0.000002385 0.000024003 -0.000057480 11 1 -0.000002297 -0.000014779 0.000005205 12 6 -0.000000961 -0.000042667 0.000020841 13 1 -0.000001168 0.000010630 0.000005287 14 6 -0.000000977 0.000042625 0.000020906 15 1 -0.000001161 -0.000010633 0.000005267 16 6 -0.000002382 -0.000023909 -0.000057511 17 1 -0.000002306 0.000014771 0.000005226 18 6 0.000011501 -0.000031298 0.000010926 19 1 -0.000003085 0.000002541 0.000004392 20 1 -0.000009534 0.000003085 -0.000003368 21 6 0.000011481 0.000031287 0.000010984 22 1 -0.000003087 -0.000002547 0.000004387 23 1 -0.000009529 -0.000003085 -0.000003379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080689 RMS 0.000026429 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065223 RMS 0.000011348 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014879 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R2 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R3 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R4 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R5 2.93626 -0.00007 0.00000 -0.00039 -0.00039 2.93587 R6 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R7 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 R8 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R10 2.69281 0.00006 0.00000 0.00021 0.00021 2.69301 R11 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R12 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R13 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R14 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R15 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R16 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R17 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R18 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R19 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R20 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R21 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R22 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R23 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R24 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R25 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 A1 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A2 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A3 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A4 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A5 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A6 1.88556 -0.00001 0.00000 0.00008 0.00008 1.88564 A7 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A8 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A9 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A10 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A11 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A12 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A13 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A14 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A15 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A16 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A17 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A18 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A19 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A20 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A21 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A22 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A23 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A24 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A25 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A26 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A27 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A28 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A29 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A30 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A31 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A32 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A33 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A34 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A35 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A36 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A37 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A38 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A39 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A40 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A41 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A44 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A45 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A46 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A47 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A48 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A49 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A50 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 D1 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 D2 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 D3 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D4 -1.73777 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D5 2.43387 0.00001 0.00000 -0.00036 -0.00036 2.43351 D6 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02538 0.00000 0.00000 0.00005 0.00005 2.02542 D9 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D10 -2.02538 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13730 0.00000 0.00000 -0.00006 -0.00006 2.13724 D13 2.12050 0.00000 0.00000 0.00001 0.00001 2.12052 D14 -2.13730 0.00000 0.00000 0.00006 0.00006 -2.13724 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22450 0.00000 0.00000 0.00040 0.00040 -0.22410 D17 -2.30601 0.00001 0.00000 0.00038 0.00038 -2.30562 D18 1.86416 0.00001 0.00000 0.00046 0.00046 1.86462 D19 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D20 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D21 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D22 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D23 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D24 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D25 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D26 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D27 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D28 0.22450 0.00000 0.00000 -0.00040 -0.00040 0.22410 D29 2.30601 -0.00001 0.00000 -0.00038 -0.00038 2.30562 D30 -1.86416 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D31 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D32 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D33 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D34 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D35 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D36 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D37 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D38 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D39 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D40 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D41 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D42 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D43 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D44 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D45 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D46 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D47 1.04197 0.00000 0.00000 0.00005 0.00005 1.04203 D48 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D49 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D50 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D51 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D52 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D53 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D54 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D55 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D59 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D60 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D61 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D62 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D63 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D64 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D65 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D66 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D67 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D68 -3.07827 0.00000 0.00000 0.00000 0.00000 -3.07828 D69 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D70 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D71 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D72 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D73 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D76 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D77 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D80 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D81 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001266 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.874866D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4135 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5538 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,9) 1.425 -DE/DX = 0.0001 ! ! R8 R(2,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,8) 1.425 -DE/DX = 0.0001 ! ! R11 R(3,10) 1.5493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0939 -DE/DX = 0.0 ! ! R13 R(10,12) 1.511 -DE/DX = 0.0 ! ! R14 R(10,21) 1.5573 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0867 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3387 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0867 -DE/DX = 0.0 ! ! R18 R(14,16) 1.511 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0939 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5573 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0974 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0941 -DE/DX = 0.0 ! ! R23 R(18,21) 1.556 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0974 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0941 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0783 -DE/DX = 0.0 ! ! A2 A(4,1,8) 110.5274 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.5274 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.8078 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.8078 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.0349 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9964 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9215 -DE/DX = 0.0 ! ! A9 A(3,2,16) 109.5189 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.2745 -DE/DX = 0.0 ! ! A11 A(5,2,16) 109.3555 -DE/DX = 0.0 ! ! A12 A(9,2,16) 113.7505 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9964 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9215 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.5189 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.2745 -DE/DX = 0.0 ! ! A17 A(6,3,10) 109.3555 -DE/DX = 0.0 ! ! A18 A(8,3,10) 113.7505 -DE/DX = 0.0 ! ! A19 A(1,8,3) 108.7576 -DE/DX = 0.0 ! ! A20 A(1,9,2) 108.7576 -DE/DX = 0.0 ! ! A21 A(3,10,11) 109.7826 -DE/DX = 0.0 ! ! A22 A(3,10,12) 108.8345 -DE/DX = 0.0 ! ! A23 A(3,10,21) 106.0767 -DE/DX = 0.0 ! ! A24 A(11,10,12) 112.5824 -DE/DX = 0.0 ! ! A25 A(11,10,21) 111.0691 -DE/DX = 0.0 ! ! A26 A(12,10,21) 108.2598 -DE/DX = 0.0 ! ! A27 A(10,12,13) 121.5122 -DE/DX = 0.0 ! ! A28 A(10,12,14) 114.4404 -DE/DX = 0.0 ! ! A29 A(13,12,14) 124.0474 -DE/DX = 0.0 ! ! A30 A(12,14,15) 124.0474 -DE/DX = 0.0 ! ! A31 A(12,14,16) 114.4404 -DE/DX = 0.0 ! ! A32 A(15,14,16) 121.5122 -DE/DX = 0.0 ! ! A33 A(2,16,14) 108.8345 -DE/DX = 0.0 ! ! A34 A(2,16,17) 109.7826 -DE/DX = 0.0 ! ! A35 A(2,16,18) 106.0767 -DE/DX = 0.0 ! ! A36 A(14,16,17) 112.5824 -DE/DX = 0.0 ! ! A37 A(14,16,18) 108.2598 -DE/DX = 0.0 ! ! A38 A(17,16,18) 111.0691 -DE/DX = 0.0 ! ! A39 A(16,18,19) 109.5385 -DE/DX = 0.0 ! ! A40 A(16,18,20) 109.2239 -DE/DX = 0.0 ! ! A41 A(16,18,21) 109.3727 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.8328 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.8462 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.98 -DE/DX = 0.0 ! ! A45 A(10,21,18) 109.3727 -DE/DX = 0.0 ! ! A46 A(10,21,22) 109.5385 -DE/DX = 0.0 ! ! A47 A(10,21,23) 109.2239 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.8462 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.98 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.8328 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 99.5667 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -139.4505 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -21.4768 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -99.5668 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 139.4505 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 21.4767 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 116.0455 -DE/DX = 0.0 ! ! D9 D(5,2,3,10) -121.496 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -116.0456 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 122.4584 -DE/DX = 0.0 ! ! D13 D(16,2,3,6) 121.4959 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) -122.4585 -DE/DX = 0.0 ! ! D15 D(16,2,3,10) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -12.8629 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -132.1245 -DE/DX = 0.0 ! ! D18 D(16,2,9,1) 106.8088 -DE/DX = 0.0 ! ! D19 D(3,2,16,14) 54.2165 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) 177.8495 -DE/DX = 0.0 ! ! D21 D(3,2,16,18) -62.068 -DE/DX = 0.0 ! ! D22 D(5,2,16,14) 177.2901 -DE/DX = 0.0 ! ! D23 D(5,2,16,17) -59.0769 -DE/DX = 0.0 ! ! D24 D(5,2,16,18) 61.0056 -DE/DX = 0.0 ! ! D25 D(9,2,16,14) -62.8135 -DE/DX = 0.0 ! ! D26 D(9,2,16,17) 60.8195 -DE/DX = 0.0 ! ! D27 D(9,2,16,18) -179.098 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 12.8629 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 132.1246 -DE/DX = 0.0 ! ! D30 D(10,3,8,1) -106.8087 -DE/DX = 0.0 ! ! D31 D(2,3,10,11) -177.8494 -DE/DX = 0.0 ! ! D32 D(2,3,10,12) -54.2165 -DE/DX = 0.0 ! ! D33 D(2,3,10,21) 62.068 -DE/DX = 0.0 ! ! D34 D(6,3,10,11) 59.077 -DE/DX = 0.0 ! ! D35 D(6,3,10,12) -177.2901 -DE/DX = 0.0 ! ! D36 D(6,3,10,21) -61.0056 -DE/DX = 0.0 ! ! D37 D(8,3,10,11) -60.8194 -DE/DX = 0.0 ! ! D38 D(8,3,10,12) 62.8135 -DE/DX = 0.0 ! ! D39 D(8,3,10,21) 179.098 -DE/DX = 0.0 ! ! D40 D(3,10,12,13) -122.8248 -DE/DX = 0.0 ! ! D41 D(3,10,12,14) 57.1265 -DE/DX = 0.0 ! ! D42 D(11,10,12,13) -0.8762 -DE/DX = 0.0 ! ! D43 D(11,10,12,14) 179.0751 -DE/DX = 0.0 ! ! D44 D(21,10,12,13) 122.2997 -DE/DX = 0.0 ! ! D45 D(21,10,12,14) -57.749 -DE/DX = 0.0 ! ! D46 D(3,10,21,18) -61.9709 -DE/DX = 0.0 ! ! D47 D(3,10,21,22) 59.7006 -DE/DX = 0.0 ! ! D48 D(3,10,21,23) 176.3908 -DE/DX = 0.0 ! ! D49 D(11,10,21,18) 178.7878 -DE/DX = 0.0 ! ! D50 D(11,10,21,22) -59.5407 -DE/DX = 0.0 ! ! D51 D(11,10,21,23) 57.1495 -DE/DX = 0.0 ! ! D52 D(12,10,21,18) 54.7007 -DE/DX = 0.0 ! ! D53 D(12,10,21,22) 176.3722 -DE/DX = 0.0 ! ! D54 D(12,10,21,23) -66.9376 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) -179.9499 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) 0.0 -DE/DX = 0.0 ! ! D57 D(13,12,14,15) 0.0 -DE/DX = 0.0 ! ! D58 D(13,12,14,16) 179.9499 -DE/DX = 0.0 ! ! D59 D(12,14,16,2) -57.1265 -DE/DX = 0.0 ! ! D60 D(12,14,16,17) -179.0751 -DE/DX = 0.0 ! ! D61 D(12,14,16,18) 57.749 -DE/DX = 0.0 ! ! D62 D(15,14,16,2) 122.8248 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) 0.8762 -DE/DX = 0.0 ! ! D64 D(15,14,16,18) -122.2997 -DE/DX = 0.0 ! ! D65 D(2,16,18,19) -59.7006 -DE/DX = 0.0 ! ! D66 D(2,16,18,20) -176.3908 -DE/DX = 0.0 ! ! D67 D(2,16,18,21) 61.9709 -DE/DX = 0.0 ! ! D68 D(14,16,18,19) -176.3722 -DE/DX = 0.0 ! ! D69 D(14,16,18,20) 66.9376 -DE/DX = 0.0 ! ! D70 D(14,16,18,21) -54.7007 -DE/DX = 0.0 ! ! D71 D(17,16,18,19) 59.5407 -DE/DX = 0.0 ! ! D72 D(17,16,18,20) -57.1495 -DE/DX = 0.0 ! ! D73 D(17,16,18,21) -178.7878 -DE/DX = 0.0 ! ! D74 D(16,18,21,10) 0.0 -DE/DX = 0.0 ! ! D75 D(16,18,21,22) -120.8797 -DE/DX = 0.0 ! ! D76 D(16,18,21,23) 120.5731 -DE/DX = 0.0 ! ! D77 D(19,18,21,10) 120.8796 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -118.5473 -DE/DX = 0.0 ! ! D80 D(20,18,21,10) -120.5731 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 118.5472 -DE/DX = 0.0 ! ! 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IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 10 minutes 7.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 09:22:43 2018.