Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10504. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BER NY_PM6_NEW_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 -1.87525 -0.89468 0.12001 C 0.1773 -1.29382 -0.16889 C 1.50628 -0.72139 0.19546 O 1.72786 0.42246 -0.54832 C -1.42813 0.25957 0.95103 O -1.33339 1.53847 0.44665 C 2.95153 1.15553 -0.26906 H 2.79192 1.74984 0.63722 H 3.7924 0.46546 -0.13735 H 3.07042 1.78457 -1.15609 C -1.31244 1.8097 -0.96967 H -1.42319 2.90306 -0.99369 H -0.33398 1.5098 -1.36797 H -2.14266 1.32299 -1.48567 C -1.73292 -1.20673 -1.21943 H -2.47815 -1.62904 -1.87162 C -0.33601 -1.09587 -1.43912 H 0.19363 -0.79327 -2.32688 H -2.67809 -1.41792 0.67791 H -0.10822 -2.0914 0.53362 O 2.31372 -1.13496 0.98971 O -1.25647 0.18929 2.14804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.4909 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.3827 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.1089 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4922 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3843 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.1005 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3823 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.2057 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.4535 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.378 calculate D2E/DX2 analytically ! ! R11 R(5,22) 1.2113 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.4422 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0957 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0992 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0982 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.092 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0766 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4184 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0771 calculate D2E/DX2 analytically ! ! A1 A(5,1,15) 133.1432 calculate D2E/DX2 analytically ! ! A2 A(5,1,19) 107.5788 calculate D2E/DX2 analytically ! ! A3 A(15,1,19) 117.0928 calculate D2E/DX2 analytically ! ! A4 A(3,2,17) 119.9643 calculate D2E/DX2 analytically ! ! A5 A(3,2,20) 110.6846 calculate D2E/DX2 analytically ! ! A6 A(17,2,20) 126.3832 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 109.1981 calculate D2E/DX2 analytically ! ! A8 A(2,3,21) 128.7317 calculate D2E/DX2 analytically ! ! A9 A(4,3,21) 122.0683 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 116.6744 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 122.3514 calculate D2E/DX2 analytically ! ! A12 A(1,5,22) 123.2567 calculate D2E/DX2 analytically ! ! A13 A(6,5,22) 113.9416 calculate D2E/DX2 analytically ! ! A14 A(5,6,11) 122.3422 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 108.0526 calculate D2E/DX2 analytically ! ! A16 A(4,7,9) 110.5803 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 103.0452 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 110.7349 calculate D2E/DX2 analytically ! ! A19 A(8,7,10) 112.0065 calculate D2E/DX2 analytically ! ! A20 A(9,7,10) 112.0999 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 101.9497 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 108.5278 calculate D2E/DX2 analytically ! ! A23 A(6,11,14) 111.6658 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 110.7001 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 110.8802 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 112.6013 calculate D2E/DX2 analytically ! ! A27 A(1,15,16) 127.1665 calculate D2E/DX2 analytically ! ! A28 A(1,15,17) 103.5197 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 128.2097 calculate D2E/DX2 analytically ! ! A30 A(2,17,15) 102.2334 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 127.8893 calculate D2E/DX2 analytically ! ! A32 A(15,17,18) 129.3364 calculate D2E/DX2 analytically ! ! D1 D(15,1,5,6) 32.8005 calculate D2E/DX2 analytically ! ! D2 D(15,1,5,22) -155.3696 calculate D2E/DX2 analytically ! ! D3 D(19,1,5,6) -129.3146 calculate D2E/DX2 analytically ! ! D4 D(19,1,5,22) 42.5153 calculate D2E/DX2 analytically ! ! D5 D(5,1,15,16) -138.5515 calculate D2E/DX2 analytically ! ! D6 D(5,1,15,17) 52.751 calculate D2E/DX2 analytically ! ! D7 D(19,1,15,16) 22.2495 calculate D2E/DX2 analytically ! ! D8 D(19,1,15,17) -146.448 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) 28.8091 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,21) -150.6956 calculate D2E/DX2 analytically ! ! D11 D(20,2,3,4) -169.4675 calculate D2E/DX2 analytically ! ! D12 D(20,2,3,21) 11.0277 calculate D2E/DX2 analytically ! ! D13 D(3,2,17,15) -154.3851 calculate D2E/DX2 analytically ! ! D14 D(3,2,17,18) 17.7401 calculate D2E/DX2 analytically ! ! D15 D(20,2,17,15) 46.9873 calculate D2E/DX2 analytically ! ! D16 D(20,2,17,18) -140.8874 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,7) 176.7846 calculate D2E/DX2 analytically ! ! D18 D(21,3,4,7) -3.6713 calculate D2E/DX2 analytically ! ! D19 D(3,4,7,8) -79.2347 calculate D2E/DX2 analytically ! ! D20 D(3,4,7,9) 42.1072 calculate D2E/DX2 analytically ! ! D21 D(3,4,7,10) 162.0751 calculate D2E/DX2 analytically ! ! D22 D(1,5,6,11) -16.6783 calculate D2E/DX2 analytically ! ! D23 D(22,5,6,11) 170.7927 calculate D2E/DX2 analytically ! ! D24 D(5,6,11,12) 169.7716 calculate D2E/DX2 analytically ! ! D25 D(5,6,11,13) -73.3574 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,14) 51.342 calculate D2E/DX2 analytically ! ! D27 D(1,15,17,2) 24.0035 calculate D2E/DX2 analytically ! ! D28 D(1,15,17,18) -147.9603 calculate D2E/DX2 analytically ! ! D29 D(16,15,17,2) -144.5317 calculate D2E/DX2 analytically ! ! D30 D(16,15,17,18) 43.5045 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875253 -0.894679 0.120013 2 6 0 0.177304 -1.293822 -0.168886 3 6 0 1.506278 -0.721389 0.195460 4 8 0 1.727857 0.422456 -0.548316 5 6 0 -1.428125 0.259573 0.951026 6 8 0 -1.333385 1.538472 0.446650 7 6 0 2.951534 1.155530 -0.269064 8 1 0 2.791916 1.749841 0.637220 9 1 0 3.792403 0.465455 -0.137351 10 1 0 3.070418 1.784565 -1.156088 11 6 0 -1.312444 1.809695 -0.969674 12 1 0 -1.423194 2.903055 -0.993692 13 1 0 -0.333981 1.509803 -1.367972 14 1 0 -2.142663 1.322985 -1.485670 15 6 0 -1.732924 -1.206734 -1.219433 16 1 0 -2.478146 -1.629041 -1.871623 17 6 0 -0.336010 -1.095866 -1.439124 18 1 0 0.193630 -0.793272 -2.326883 19 1 0 -2.678090 -1.417917 0.677911 20 1 0 -0.108220 -2.091398 0.533616 21 8 0 2.313717 -1.134955 0.989707 22 8 0 -1.256468 0.189287 2.148037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110869 0.000000 3 C 3.386809 1.492179 0.000000 4 O 3.894087 2.343884 1.382274 0.000000 5 C 1.490907 2.498928 3.184947 3.497825 0.000000 6 O 2.514068 3.268479 3.637823 3.406854 1.378025 7 C 5.258575 3.702123 2.413995 1.453535 4.633872 8 H 5.389198 4.092663 2.820460 2.073564 4.486437 9 H 5.834254 4.020571 2.597254 2.105491 5.336747 10 H 5.767707 4.338334 3.248541 2.006788 5.196385 11 C 2.969480 3.534463 3.963473 3.368294 2.470900 12 H 3.983401 4.566801 4.809624 4.034954 3.281760 13 H 3.220427 3.091849 3.287718 2.470898 2.852714 14 H 2.750956 3.736823 4.507819 4.082954 2.752980 15 C 1.382661 2.181789 3.567900 3.883512 2.637016 16 H 2.206668 3.172239 4.579552 4.863152 3.554821 17 C 2.200148 1.384262 2.491209 2.712635 2.956814 18 H 3.205910 2.215348 2.844367 2.644834 3.805688 19 H 1.108862 2.980896 4.269291 4.929805 2.109734 20 H 2.173847 1.100527 2.144266 3.295636 2.728268 21 O 4.285040 2.435536 1.205746 2.265894 3.993443 22 O 2.381335 3.102168 3.503520 4.028757 1.211297 6 7 8 9 10 6 O 0.000000 7 C 4.361126 0.000000 8 H 4.135106 1.095461 0.000000 9 H 5.269357 1.095725 1.802937 0.000000 10 H 4.692847 1.093906 1.815137 1.816353 0.000000 11 C 1.442212 4.370388 4.408113 5.344081 4.386897 12 H 1.986136 4.766254 4.664432 5.820452 4.633567 13 H 2.071831 3.482487 3.721511 4.430817 3.422035 14 H 2.105998 5.240135 5.388779 6.146408 5.243843 15 C 3.235988 5.331758 5.715127 5.873360 5.658973 16 H 4.088766 6.308998 6.744234 6.834793 6.553721 17 C 3.389784 4.152803 4.710963 4.601753 4.469983 18 H 3.932085 3.954552 4.690887 4.396545 4.036324 19 H 3.256063 6.261953 6.321180 6.788153 6.831163 20 H 3.832042 4.533093 4.814212 4.711959 5.289795 21 O 4.554501 2.690286 2.945330 2.453178 3.701436 22 O 2.172771 4.948059 4.594269 5.548907 5.673103 11 12 13 14 15 11 C 0.000000 12 H 1.099217 0.000000 13 H 1.098165 1.807656 0.000000 14 H 1.091972 1.804522 1.822110 0.000000 15 C 3.055819 4.127621 3.059196 2.576479 0.000000 16 H 3.741294 4.735354 3.834508 2.995992 1.076592 17 C 3.100982 4.167943 2.606641 3.019437 1.418423 18 H 3.299350 4.249041 2.549909 3.262583 2.260311 19 H 3.872597 4.799981 4.272239 3.532748 2.130223 20 H 4.350697 5.385758 4.078683 4.458081 2.548622 21 O 5.065489 5.848410 4.423087 5.659354 4.610939 22 O 3.514111 4.154852 3.867436 3.908253 3.676376 16 17 18 19 20 16 H 0.000000 17 C 2.249462 0.000000 18 H 2.836223 1.077125 0.000000 19 H 2.566062 3.173467 4.203064 0.000000 20 H 3.408152 2.221413 3.155741 2.660569 0.000000 21 O 5.602971 3.594691 3.951112 5.009533 2.643592 22 O 4.577825 3.920024 4.805530 2.601035 3.020985 21 22 21 O 0.000000 22 O 3.980147 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.875253 -0.894679 0.120013 2 6 0 0.177304 -1.293822 -0.168886 3 6 0 1.506278 -0.721389 0.195460 4 8 0 1.727857 0.422456 -0.548316 5 6 0 -1.428125 0.259573 0.951026 6 8 0 -1.333385 1.538472 0.446650 7 6 0 2.951534 1.155530 -0.269064 8 1 0 2.791916 1.749841 0.637220 9 1 0 3.792403 0.465455 -0.137351 10 1 0 3.070418 1.784565 -1.156088 11 6 0 -1.312444 1.809695 -0.969674 12 1 0 -1.423194 2.903055 -0.993692 13 1 0 -0.333981 1.509803 -1.367972 14 1 0 -2.142663 1.322985 -1.485670 15 6 0 -1.732924 -1.206734 -1.219433 16 1 0 -2.478146 -1.629041 -1.871623 17 6 0 -0.336010 -1.095866 -1.439124 18 1 0 0.193630 -0.793272 -2.326883 19 1 0 -2.678090 -1.417917 0.677911 20 1 0 -0.108220 -2.091398 0.533616 21 8 0 2.313717 -1.134955 0.989707 22 8 0 -1.256468 0.189287 2.148037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2814688 0.7472689 0.7103715 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.543714446074 -1.690698737204 0.226791702386 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.335056234045 -2.444969294050 -0.319148287679 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.846453019933 -1.363227434979 0.369365869934 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O4 Shell 4 SP 6 bf 13 - 16 3.265176423256 0.798326396782 -1.036167074279 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.698765205238 0.490521518488 1.797178685254 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O6 Shell 6 SP 6 bf 21 - 24 -2.519732801269 2.907290398619 0.844046177253 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 5.577590685145 2.183635730993 -0.508457272219 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 29 - 29 5.275956263154 3.306720727570 1.204171286397 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 30 - 30 7.166602943600 0.879583134125 -0.259555774078 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 31 - 31 5.802248763831 3.372339632219 -2.184689705515 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -2.480160099310 3.419827593650 -1.832418298180 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.689447482139 5.485978536664 -1.877805740439 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.631132939558 2.853114035371 -2.585092437456 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -4.049046544539 2.500078825311 -2.807509423844 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 39 - 42 -3.274751554339 -2.280397197795 -2.304394407403 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 43 - 43 -4.683016960034 -3.078441917391 -3.536854894010 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 44 - 47 -0.634966684806 -2.070886767976 -2.719550231263 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 48 - 48 0.365907805097 -1.499066875044 -4.397171613267 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 49 - 49 -5.060856403195 -2.679475416375 1.281066132471 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -0.204505774497 -3.952169559996 1.008388100126 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O21 Shell 21 SP 6 bf 51 - 54 4.372291679743 -2.144753755101 1.870275181800 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O22 Shell 22 SP 6 bf 55 - 58 -2.374380472713 0.357700261049 4.059201653305 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4396520112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.139376071685 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9965 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.87D-04 Max=8.70D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.43D-04 Max=1.77D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.96D-05 Max=3.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.53D-06 Max=4.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.06D-06 Max=1.29D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.92D-07 Max=2.49D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 25 RMS=4.84D-08 Max=5.15D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.92D-09 Max=7.87D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18751 -1.18222 -1.15058 -1.12424 -1.11679 Alpha occ. eigenvalues -- -0.99285 -0.95088 -0.92441 -0.88960 -0.81018 Alpha occ. eigenvalues -- -0.76951 -0.72468 -0.67051 -0.64911 -0.62767 Alpha occ. eigenvalues -- -0.61900 -0.61170 -0.60706 -0.58370 -0.55513 Alpha occ. eigenvalues -- -0.54389 -0.53181 -0.53012 -0.52063 -0.50445 Alpha occ. eigenvalues -- -0.48943 -0.48280 -0.43021 -0.42131 -0.41427 Alpha occ. eigenvalues -- -0.40661 -0.39377 -0.38696 Alpha virt. eigenvalues -- -0.05194 -0.01165 0.02994 0.03362 0.03973 Alpha virt. eigenvalues -- 0.04314 0.08869 0.09974 0.12004 0.12482 Alpha virt. eigenvalues -- 0.13236 0.14381 0.15964 0.16997 0.17136 Alpha virt. eigenvalues -- 0.17551 0.17950 0.18189 0.18522 0.18762 Alpha virt. eigenvalues -- 0.18941 0.19043 0.19533 0.20043 0.20527 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18751 -1.18222 -1.15058 -1.12424 -1.11679 1 1 C 1S 0.03396 0.18151 0.28644 -0.01228 -0.19821 2 1PX 0.01288 0.04335 0.07108 0.00262 -0.04499 3 1PY 0.01063 0.06031 0.00275 -0.02680 0.06096 4 1PZ 0.01186 0.05300 -0.12823 -0.00043 0.07836 5 2 C 1S 0.11605 0.08579 0.30226 0.05251 -0.24007 6 1PX 0.07798 -0.05183 -0.08101 0.01503 0.06797 7 1PY 0.02165 0.01362 0.03507 0.03594 0.00902 8 1PZ 0.03433 -0.01421 -0.09618 -0.03422 0.05725 9 3 C 1S 0.49071 -0.06194 0.08715 0.08813 -0.02520 10 1PX 0.21269 -0.07251 -0.09199 -0.04770 0.05453 11 1PY -0.05349 0.01356 0.04481 0.23783 0.12157 12 1PZ 0.16653 -0.04613 -0.09218 -0.21212 -0.05407 13 4 O 1S 0.22846 -0.02427 0.15785 0.68675 0.31676 14 1PX 0.05403 -0.02031 -0.02010 0.08841 0.07400 15 1PY -0.09531 0.00592 -0.04700 -0.06336 0.00731 16 1PZ 0.10865 -0.01560 0.02503 0.10937 0.04886 17 5 C 1S 0.09205 0.50310 0.05185 -0.07463 0.09175 18 1PX 0.01106 0.03810 -0.01579 0.00349 0.01010 19 1PY -0.00317 0.00323 0.04054 -0.10300 0.22094 20 1PZ 0.04367 0.25270 -0.26471 0.09317 -0.06971 21 6 O 1S 0.02899 0.17626 0.35258 -0.35833 0.60121 22 1PX -0.00004 -0.00452 -0.00719 0.00901 -0.01047 23 1PY -0.02423 -0.13596 -0.07111 0.06799 -0.10082 24 1PZ 0.01290 0.07295 -0.11811 0.06341 -0.08472 25 7 C 1S 0.09258 -0.02017 0.01964 0.22200 0.13572 26 1PX -0.04257 0.00669 -0.02173 -0.12669 -0.06606 27 1PY -0.05631 0.00960 -0.01559 -0.08996 -0.04469 28 1PZ 0.01238 -0.00188 -0.00220 -0.01845 -0.01067 29 8 H 1S 0.03798 -0.00790 0.00688 0.07952 0.04990 30 9 H 1S 0.05081 -0.01078 0.00615 0.08051 0.04995 31 10 H 1S 0.02215 -0.00555 0.00563 0.07651 0.04923 32 11 C 1S 0.00083 0.00666 0.19349 -0.12867 0.19450 33 1PX 0.00026 -0.00033 -0.00144 0.00623 -0.00427 34 1PY -0.00460 -0.02572 -0.04973 0.02749 -0.03350 35 1PZ 0.00296 0.01870 0.08602 -0.08525 0.14125 36 12 H 1S -0.00113 -0.00566 0.06250 -0.04386 0.06935 37 13 H 1S 0.00229 0.00885 0.08705 -0.03914 0.06311 38 14 H 1S 0.00161 0.01048 0.08874 -0.04888 0.06212 39 15 C 1S 0.01134 0.08933 0.35388 0.00808 -0.26786 40 1PX 0.00760 0.03101 0.10805 0.01427 -0.08380 41 1PY 0.00288 0.01539 0.03519 -0.00751 -0.00047 42 1PZ 0.00999 0.04073 0.09066 -0.00288 -0.06261 43 16 H 1S 0.00099 0.02038 0.09854 0.00139 -0.07894 44 17 C 1S 0.02807 0.09037 0.36217 0.05091 -0.27141 45 1PX 0.01424 -0.02143 -0.06963 0.01937 0.05747 46 1PY 0.00023 0.00133 -0.00179 0.00171 0.02296 47 1PZ 0.02298 0.04127 0.12316 0.01741 -0.09143 48 18 H 1S 0.01008 0.02250 0.10644 0.02267 -0.07273 49 19 H 1S 0.01271 0.06985 0.07290 -0.00046 -0.06744 50 20 H 1S 0.05116 0.04093 0.10795 0.00002 -0.10529 51 21 O 1S 0.64939 -0.14166 -0.11406 -0.29094 -0.08133 52 1PX -0.21544 0.03682 0.00875 0.07201 0.04150 53 1PY 0.12452 -0.02473 -0.00450 0.02048 0.01918 54 1PZ -0.22331 0.04284 0.00780 0.02654 0.01157 55 22 O 1S 0.11158 0.63047 -0.30308 0.07923 -0.04198 56 1PX -0.00704 -0.04775 0.01795 -0.00275 0.00215 57 1PY 0.00244 0.02045 -0.00310 -0.01941 0.04815 58 1PZ -0.05944 -0.32795 0.08062 -0.00588 -0.00740 6 7 8 9 10 O O O O O Eigenvalues -- -0.99285 -0.95088 -0.92441 -0.88960 -0.81018 1 1 C 1S 0.29738 -0.12392 -0.38477 0.15160 -0.11458 2 1PX -0.03480 -0.00288 0.06699 0.03629 0.11340 3 1PY 0.00186 -0.05580 -0.06416 0.10149 0.20858 4 1PZ -0.06312 -0.04364 -0.07126 0.21077 0.18860 5 2 C 1S -0.32437 -0.01006 0.20377 0.30759 -0.05577 6 1PX -0.17374 -0.01111 -0.02288 0.08781 -0.13097 7 1PY -0.06131 -0.00741 -0.03630 -0.00182 0.02486 8 1PZ 0.01560 -0.03889 -0.13342 0.12665 -0.19179 9 3 C 1S -0.31659 -0.03762 -0.05895 0.13098 -0.22212 10 1PX 0.20637 0.01634 -0.03812 -0.18077 0.10176 11 1PY -0.00847 -0.01552 -0.10714 -0.11511 0.01255 12 1PZ 0.14918 0.01605 0.03173 -0.00309 0.02698 13 4 O 1S 0.00157 -0.02067 -0.15889 -0.19975 0.13781 14 1PX 0.24248 0.02154 0.14069 0.06476 0.01275 15 1PY 0.25942 0.04352 0.15367 0.06827 0.10115 16 1PZ -0.03235 -0.01565 -0.03717 0.00533 -0.08871 17 5 C 1S 0.08767 -0.21358 -0.16478 0.17787 0.26959 18 1PX -0.05301 0.02736 0.08499 -0.03834 -0.02006 19 1PY -0.07498 -0.11901 0.19518 -0.15791 -0.02215 20 1PZ -0.06761 0.17151 0.11441 -0.11819 -0.10995 21 6 O 1S -0.07088 -0.13892 0.17989 -0.13987 -0.21353 22 1PX -0.01567 0.02750 0.02196 -0.00981 -0.01521 23 1PY -0.02738 0.25450 0.00972 -0.04358 -0.20555 24 1PZ 0.00216 -0.31226 0.10138 -0.06371 0.05322 25 7 C 1S 0.39644 0.06491 0.38549 0.34455 -0.11217 26 1PX -0.03726 0.00129 0.03908 0.07434 -0.07996 27 1PY -0.00339 0.00816 0.04230 0.06083 -0.02611 28 1PZ -0.02495 -0.00452 -0.01047 0.00763 -0.04151 29 8 H 1S 0.16557 0.02947 0.17673 0.17084 -0.07229 30 9 H 1S 0.16133 0.02689 0.17300 0.16382 -0.07727 31 10 H 1S 0.18267 0.03435 0.19380 0.17802 -0.04741 32 11 C 1S -0.01129 0.59883 -0.18606 0.12121 0.10962 33 1PX -0.01114 0.00573 0.01456 -0.00212 0.01119 34 1PY -0.01075 0.05186 0.00315 -0.00081 -0.04165 35 1PZ -0.01921 -0.02478 0.04651 -0.03814 -0.14534 36 12 H 1S -0.00906 0.29213 -0.08313 0.05480 0.03035 37 13 H 1S -0.00882 0.26679 -0.07972 0.05737 0.10312 38 14 H 1S 0.01325 0.26212 -0.10631 0.06011 0.09246 39 15 C 1S 0.26030 0.03375 -0.01765 -0.34153 -0.25307 40 1PX -0.05179 0.03260 0.16398 -0.03590 0.22294 41 1PY 0.01676 -0.00139 -0.03954 0.03148 0.06874 42 1PZ 0.07944 -0.05315 -0.14173 0.11257 -0.09639 43 16 H 1S 0.10953 0.02092 -0.01573 -0.18584 -0.18660 44 17 C 1S -0.08333 0.08802 0.33413 -0.17916 0.31264 45 1PX -0.17526 -0.01203 0.04249 0.17422 0.09942 46 1PY -0.00700 0.01030 -0.03347 0.00380 0.05067 47 1PZ -0.05740 -0.02349 0.02222 0.12442 -0.06605 48 18 H 1S -0.05870 0.05193 0.14687 -0.09070 0.21312 49 19 H 1S 0.12557 -0.04924 -0.19547 0.08254 -0.10059 50 20 H 1S -0.08893 -0.01330 0.05683 0.17134 -0.08203 51 21 O 1S 0.18174 0.02872 0.01303 -0.14957 0.21628 52 1PX 0.06848 0.00771 0.00372 -0.06929 0.10296 53 1PY 0.00909 -0.00344 -0.02784 -0.02769 -0.02989 54 1PZ 0.03939 0.00496 0.01198 -0.01322 0.07124 55 22 O 1S -0.05832 0.28658 0.11203 -0.16369 -0.22304 56 1PX -0.01749 0.00658 0.03270 -0.01600 -0.02306 57 1PY -0.02080 -0.04463 0.06829 -0.06229 0.00358 58 1PZ -0.01563 0.04141 0.04483 -0.06174 -0.14106 11 12 13 14 15 O O O O O Eigenvalues -- -0.76951 -0.72468 -0.67051 -0.64911 -0.62767 1 1 C 1S 0.08311 0.19840 -0.05050 0.14722 -0.05513 2 1PX 0.04231 -0.07955 0.25077 -0.22919 -0.04952 3 1PY -0.10275 0.02045 0.00842 -0.19594 -0.06332 4 1PZ 0.05215 0.18841 -0.15594 -0.13074 0.12668 5 2 C 1S 0.24615 -0.15587 0.01212 0.04509 0.06467 6 1PX -0.15828 -0.03331 -0.29061 0.03210 -0.11025 7 1PY -0.15479 0.09779 -0.00505 0.03390 -0.25578 8 1PZ 0.04523 -0.20800 -0.03766 -0.22661 -0.02924 9 3 C 1S -0.25265 0.01248 -0.06177 -0.06960 -0.00688 10 1PX -0.03644 0.13524 0.16522 0.02929 0.24486 11 1PY -0.11941 0.12802 0.26883 -0.01265 -0.04865 12 1PZ 0.07811 -0.07869 0.00076 -0.16943 -0.05849 13 4 O 1S 0.27075 -0.12618 -0.12433 0.01517 -0.09436 14 1PX 0.07088 -0.02639 -0.01716 -0.07454 0.36058 15 1PY 0.27915 -0.20167 -0.20103 -0.13761 -0.11853 16 1PZ -0.16623 0.08112 0.24431 -0.12844 0.03176 17 5 C 1S -0.14393 -0.07687 -0.01826 -0.13140 0.03179 18 1PX 0.01186 -0.11514 0.15441 -0.08590 -0.19215 19 1PY -0.10906 -0.26048 0.03247 0.27895 0.04237 20 1PZ 0.03440 -0.00550 -0.03749 0.03288 0.10851 21 6 O 1S 0.15649 0.16180 -0.03642 -0.00399 0.03757 22 1PX 0.02313 -0.02417 0.09450 -0.09551 -0.25982 23 1PY 0.19926 0.27559 -0.05716 -0.12084 0.09792 24 1PZ -0.10786 -0.21534 -0.00158 0.26567 0.12220 25 7 C 1S -0.14981 0.04672 0.00628 0.03577 -0.05530 26 1PX -0.19693 0.12639 0.10728 0.13405 -0.02255 27 1PY -0.03702 -0.01026 -0.06360 0.01983 -0.27393 28 1PZ -0.10734 0.07085 0.17317 -0.03634 -0.02586 29 8 H 1S -0.11718 0.04326 0.06018 -0.00464 -0.13867 30 9 H 1S -0.15071 0.09076 0.09437 0.07615 0.06808 31 10 H 1S -0.04842 -0.00612 -0.10065 0.05533 -0.12371 32 11 C 1S -0.09097 -0.14348 0.02165 0.07002 0.05058 33 1PX 0.01142 -0.00177 0.03501 -0.05173 -0.24424 34 1PY 0.04508 0.03469 -0.01819 0.00827 0.16489 35 1PZ 0.16458 0.26535 -0.02315 -0.23690 -0.05168 36 12 H 1S -0.02160 -0.05362 -0.00233 0.04820 0.14914 37 13 H 1S -0.07995 -0.12827 0.02359 0.06310 -0.15051 38 14 H 1S -0.11276 -0.15614 0.00099 0.12915 0.11053 39 15 C 1S -0.16854 -0.18611 -0.06608 -0.10860 -0.01525 40 1PX 0.03935 0.09931 0.21243 -0.14713 0.05456 41 1PY -0.02937 0.04696 0.06950 0.02594 -0.11887 42 1PZ 0.16135 0.07232 0.21669 0.28005 -0.09156 43 16 H 1S -0.14784 -0.16902 -0.22912 -0.10644 0.03373 44 17 C 1S -0.07940 0.21492 -0.11120 -0.00126 0.03224 45 1PX 0.06555 0.14667 -0.16203 0.27112 -0.04057 46 1PY -0.08062 0.05614 -0.04147 0.01171 -0.17497 47 1PZ 0.20051 -0.10019 0.32184 0.12092 0.05013 48 18 H 1S -0.12703 0.20248 -0.28344 0.02768 -0.05877 49 19 H 1S 0.06316 0.17666 -0.19184 0.19261 0.05894 50 20 H 1S 0.22204 -0.17560 0.03279 -0.08397 0.15257 51 21 O 1S 0.21966 0.00172 0.03054 0.18041 -0.17919 52 1PX 0.05867 0.08794 0.14770 0.20158 0.02543 53 1PY -0.12414 0.08549 0.18773 -0.09767 0.06580 54 1PZ 0.13556 -0.05379 0.02305 0.03020 -0.24981 55 22 O 1S 0.11098 0.09489 0.04854 0.10799 -0.12827 56 1PX 0.01660 -0.06289 0.12325 -0.05457 -0.19184 57 1PY -0.07203 -0.16455 0.02688 0.20544 0.04218 58 1PZ 0.08932 0.08594 0.02576 0.16420 -0.11000 16 17 18 19 20 O O O O O Eigenvalues -- -0.61900 -0.61170 -0.60706 -0.58370 -0.55513 1 1 C 1S 0.09147 0.06533 0.08405 0.00565 0.07496 2 1PX 0.01868 -0.12947 -0.03256 0.11149 0.04255 3 1PY 0.06598 -0.17108 -0.16571 0.06809 -0.05336 4 1PZ -0.14632 0.07991 -0.00430 -0.17126 0.11640 5 2 C 1S -0.10196 0.00212 -0.06293 -0.11391 -0.06094 6 1PX 0.02980 -0.06089 -0.01506 0.06124 -0.05625 7 1PY 0.05927 -0.01707 -0.02265 0.21566 -0.18901 8 1PZ -0.01261 0.02000 -0.02828 -0.07717 0.41846 9 3 C 1S 0.10817 -0.00072 0.03434 0.08362 -0.00926 10 1PX 0.06008 -0.08479 0.13816 -0.06712 -0.03748 11 1PY -0.12798 0.19039 -0.09763 -0.07606 0.06441 12 1PZ 0.14106 0.26962 -0.02470 0.01324 0.03804 13 4 O 1S -0.03817 -0.04139 -0.03865 0.06555 0.08322 14 1PX 0.23625 -0.10437 0.19660 -0.14134 -0.16248 15 1PY 0.19361 0.26212 -0.02341 0.04093 -0.16301 16 1PZ 0.00393 0.37775 -0.10170 -0.16264 -0.12290 17 5 C 1S -0.09095 -0.04694 0.00355 0.03832 -0.06271 18 1PX -0.04426 -0.04051 0.26465 -0.05960 -0.02852 19 1PY 0.07553 0.09333 0.01167 -0.02424 0.02220 20 1PZ -0.13749 0.10153 0.07727 0.13650 -0.06014 21 6 O 1S -0.05005 0.07114 0.04677 0.07776 0.07424 22 1PX -0.08486 -0.01164 0.43639 -0.12644 -0.01976 23 1PY -0.16547 0.09095 0.06638 0.27661 0.02115 24 1PZ -0.04860 0.23246 0.14148 0.17420 0.20358 25 7 C 1S -0.05219 -0.02028 -0.02770 0.01888 0.01719 26 1PX -0.21083 -0.23437 -0.01529 0.01555 0.25207 27 1PY -0.07406 0.12179 -0.13231 0.19211 0.00199 28 1PZ -0.09202 0.29085 -0.12858 -0.17891 -0.12483 29 8 H 1S -0.08480 0.21020 -0.12941 -0.01945 -0.08477 30 9 H 1S -0.11367 -0.15747 0.02237 -0.07900 0.13248 31 10 H 1S -0.02331 -0.13794 0.00338 0.18823 0.10355 32 11 C 1S -0.01587 0.03485 0.03104 -0.00558 0.00389 33 1PX -0.08138 0.02770 0.41984 -0.12446 0.01603 34 1PY -0.18706 0.16076 0.13629 0.32888 0.06378 35 1PZ -0.04808 -0.11940 -0.04894 0.01064 -0.14430 36 12 H 1S -0.12492 0.12556 0.08059 0.23230 0.04929 37 13 H 1S -0.01034 0.04194 0.24500 -0.12609 0.04550 38 14 H 1S 0.10457 -0.00745 -0.22371 -0.03530 0.02298 39 15 C 1S -0.07595 -0.07070 -0.03924 0.03763 -0.03711 40 1PX 0.13955 0.02512 -0.00133 0.18158 0.29816 41 1PY 0.18815 -0.04587 -0.04056 0.14687 0.06080 42 1PZ 0.20972 0.04353 0.11847 0.16990 -0.01860 43 16 H 1S -0.23897 -0.05504 -0.05954 -0.18045 -0.17995 44 17 C 1S 0.05267 0.09058 0.02893 -0.01965 0.03108 45 1PX -0.02029 0.06097 0.06715 -0.15362 -0.27347 46 1PY 0.09185 -0.00443 0.00368 0.07016 0.04455 47 1PZ -0.04339 -0.07357 -0.05794 0.12449 -0.33707 48 18 H 1S 0.05762 0.10347 0.07595 -0.12497 0.13863 49 19 H 1S -0.03367 0.17515 0.10490 -0.13572 0.07956 50 20 H 1S -0.09369 0.03566 -0.02092 -0.21292 0.26132 51 21 O 1S -0.29631 -0.06519 -0.15493 -0.03635 0.02175 52 1PX -0.29563 -0.16981 -0.06284 -0.14723 -0.03466 53 1PY 0.07485 0.22378 0.01406 -0.06311 0.01640 54 1PZ -0.22264 0.17458 -0.22486 -0.04197 0.11183 55 22 O 1S 0.25353 -0.07810 -0.13636 -0.16208 0.09871 56 1PX 0.02391 -0.05820 0.19823 -0.10051 0.01099 57 1PY 0.04052 0.08883 0.03454 0.03929 0.00170 58 1PZ 0.30330 -0.04774 -0.18082 -0.21701 0.19608 21 22 23 24 25 O O O O O Eigenvalues -- -0.54389 -0.53181 -0.53012 -0.52063 -0.50445 1 1 C 1S 0.05074 0.01627 -0.03623 0.03679 0.00693 2 1PX 0.07515 0.05797 -0.03955 0.07642 -0.13050 3 1PY 0.02668 0.25334 0.04526 0.16131 -0.13594 4 1PZ -0.19646 -0.07191 0.05062 0.19399 0.29440 5 2 C 1S 0.02272 0.03051 0.05945 0.02261 -0.04609 6 1PX 0.08997 0.14131 -0.02842 -0.06725 0.11873 7 1PY 0.09880 0.06519 0.17362 0.04375 0.24140 8 1PZ 0.13557 0.06311 -0.09753 -0.11358 -0.10218 9 3 C 1S -0.02569 -0.00377 0.01183 0.00389 0.04720 10 1PX -0.15254 -0.10130 -0.15813 0.07429 -0.15575 11 1PY 0.01826 -0.13837 0.19615 0.04315 -0.11657 12 1PZ 0.03515 -0.11533 0.23348 -0.00625 -0.03498 13 4 O 1S -0.04585 -0.02286 -0.05327 -0.02656 0.00698 14 1PX 0.20671 0.14934 0.11527 -0.00478 0.07301 15 1PY 0.00040 0.03889 0.01346 0.00103 0.04608 16 1PZ 0.06437 0.07597 0.00599 0.00482 0.00775 17 5 C 1S 0.01256 0.03487 0.00035 0.05461 -0.06733 18 1PX 0.25336 -0.23022 -0.14470 0.12746 0.11611 19 1PY -0.03892 -0.00786 0.01552 -0.07117 -0.05885 20 1PZ 0.00102 -0.10308 -0.00334 -0.29774 0.01928 21 6 O 1S 0.01413 0.02070 -0.00241 0.03461 0.10128 22 1PX -0.01206 0.00522 -0.01386 0.03183 0.07992 23 1PY 0.08249 0.04819 -0.00427 -0.06688 0.05236 24 1PZ 0.03239 0.12753 0.00677 0.20399 0.14501 25 7 C 1S -0.00019 0.00627 -0.00531 -0.00713 0.01470 26 1PX 0.02316 -0.06190 0.13906 -0.06568 0.00615 27 1PY -0.31833 -0.22526 -0.27608 0.13784 -0.17736 28 1PZ 0.05249 0.28068 -0.33662 -0.10452 0.11195 29 8 H 1S -0.09554 0.08616 -0.32399 -0.00509 0.00282 30 9 H 1S 0.15258 0.09232 0.16396 -0.11027 0.09788 31 10 H 1S -0.16457 -0.26563 0.09272 0.11337 -0.14055 32 11 C 1S -0.01576 -0.00883 0.00250 -0.00628 0.00890 33 1PX -0.30964 0.29275 0.15538 -0.09026 -0.10692 34 1PY 0.12049 0.23322 0.00759 0.37231 -0.15940 35 1PZ 0.01967 -0.02752 -0.00174 -0.10081 -0.15810 36 12 H 1S 0.10054 0.14556 -0.00433 0.27943 -0.10405 37 13 H 1S -0.22917 0.14485 0.09860 -0.10983 0.00162 38 14 H 1S 0.12711 -0.22531 -0.08791 -0.03836 0.17733 39 15 C 1S 0.00263 0.05407 0.00954 -0.00654 -0.00349 40 1PX -0.15382 0.01060 -0.07584 -0.11306 0.27082 41 1PY 0.12161 0.14876 -0.01887 -0.10827 -0.06289 42 1PZ 0.14587 -0.02600 -0.08571 -0.19100 -0.18263 43 16 H 1S -0.01809 -0.00650 0.09047 0.17825 -0.04228 44 17 C 1S 0.00233 -0.03373 -0.00026 -0.00151 0.02300 45 1PX 0.17238 -0.06960 0.03930 0.07477 -0.28823 46 1PY 0.16532 0.08560 0.03734 -0.05816 -0.03558 47 1PZ -0.19900 -0.02246 0.16569 0.09214 0.17829 48 18 H 1S 0.21069 -0.01620 -0.08153 -0.04620 -0.22391 49 19 H 1S -0.09492 -0.13325 0.00683 -0.00616 0.23699 50 20 H 1S 0.01079 -0.02812 -0.09819 -0.04633 -0.21784 51 21 O 1S 0.09172 0.08674 0.01371 -0.02472 0.05167 52 1PX 0.03895 0.12488 -0.18090 0.02623 -0.05995 53 1PY -0.02574 -0.26045 0.32591 0.08958 -0.23853 54 1PZ 0.23896 0.01864 0.38228 -0.07706 0.07829 55 22 O 1S -0.04119 0.11079 0.02207 0.22337 -0.00551 56 1PX 0.34056 -0.27508 -0.20433 0.32331 0.18549 57 1PY -0.02157 0.01693 0.02024 -0.13464 -0.13123 58 1PZ -0.13109 0.22205 0.07201 0.35996 0.01113 26 27 28 29 30 O O O O O Eigenvalues -- -0.48943 -0.48280 -0.43021 -0.42131 -0.41427 1 1 C 1S -0.00498 0.01160 0.00660 -0.00931 0.02450 2 1PX 0.09841 -0.09272 -0.14736 0.06180 -0.01490 3 1PY 0.12336 -0.08340 0.08900 -0.08188 0.11009 4 1PZ -0.04969 0.04410 0.12236 -0.03810 0.00914 5 2 C 1S 0.06514 0.02397 0.14034 -0.02987 -0.01010 6 1PX -0.03224 0.14579 -0.08809 0.02708 -0.03604 7 1PY 0.04287 0.06728 0.20908 -0.00365 -0.07490 8 1PZ 0.07012 0.11539 0.14555 -0.01019 -0.04032 9 3 C 1S 0.01500 0.10209 -0.02148 0.01270 -0.02028 10 1PX 0.04853 -0.09694 0.03865 -0.02537 0.01789 11 1PY 0.07343 0.10316 -0.01303 0.00777 0.00959 12 1PZ -0.08049 -0.18468 0.01155 0.00875 0.02125 13 4 O 1S -0.10512 -0.20700 0.01974 -0.00511 0.01686 14 1PX 0.12546 0.30628 -0.14714 -0.33555 -0.10899 15 1PY -0.02903 -0.11331 0.24640 0.38863 0.06594 16 1PZ 0.10509 0.30216 -0.10807 0.50195 0.19499 17 5 C 1S -0.06683 0.00287 -0.03121 0.00663 0.00804 18 1PX -0.04555 0.01026 0.01897 -0.00152 -0.00019 19 1PY -0.19306 0.10293 0.05363 -0.00488 -0.01471 20 1PZ 0.06805 0.00941 0.03258 -0.00526 -0.01344 21 6 O 1S 0.23485 -0.09599 -0.03000 0.00177 0.00479 22 1PX 0.03133 0.02336 -0.00886 -0.21169 0.72657 23 1PY 0.30263 -0.11120 0.12798 -0.05452 0.01661 24 1PZ 0.34194 -0.14606 -0.03173 -0.00214 0.00924 25 7 C 1S -0.00731 0.00462 -0.01522 -0.00010 0.00019 26 1PX -0.15286 -0.28543 0.02907 0.13500 0.06635 27 1PY 0.10110 0.13168 -0.06578 -0.16491 -0.02056 28 1PZ -0.13207 -0.27107 0.02017 -0.21005 -0.07077 29 8 H 1S -0.02937 -0.08729 -0.02636 -0.25831 -0.07555 30 9 H 1S -0.14958 -0.25926 0.07462 0.17235 0.04583 31 10 H 1S 0.11272 0.20888 -0.04795 0.08057 0.04422 32 11 C 1S -0.01780 0.01360 -0.02094 0.00161 -0.00887 33 1PX 0.02578 0.00928 -0.02785 0.05581 -0.26488 34 1PY -0.26621 0.06985 -0.01156 0.01440 0.01269 35 1PZ -0.29286 0.11977 0.07210 -0.01002 0.00544 36 12 H 1S -0.20858 0.05838 -0.01840 0.00739 0.03063 37 13 H 1S 0.15096 -0.05067 -0.02227 0.05662 -0.23054 38 14 H 1S 0.19588 -0.07227 0.00064 -0.05288 0.19483 39 15 C 1S 0.01392 0.00918 -0.00674 -0.00048 -0.00911 40 1PX -0.12855 0.16236 -0.03723 0.01105 -0.03384 41 1PY 0.12059 0.02460 0.27404 -0.11823 0.06540 42 1PZ -0.01783 -0.01947 -0.21371 0.07957 -0.03043 43 16 H 1S 0.05479 -0.08545 0.04328 -0.01071 0.01022 44 17 C 1S -0.04314 0.00810 -0.00661 0.00416 0.01414 45 1PX 0.07104 -0.16733 -0.09618 0.03312 0.03030 46 1PY 0.14261 0.01312 0.35554 -0.08153 -0.03384 47 1PZ -0.00740 -0.07394 0.09746 -0.04690 0.00251 48 18 H 1S 0.04203 -0.01851 -0.03029 0.02565 0.00358 49 19 H 1S -0.11674 0.10675 0.11827 -0.03002 -0.01472 50 20 H 1S 0.05313 -0.00218 0.05420 -0.02412 0.02064 51 21 O 1S 0.03737 0.14977 -0.02460 0.00295 -0.00809 52 1PX 0.21277 0.31295 0.31896 0.16569 -0.05848 53 1PY 0.07892 -0.08497 0.29022 -0.23047 -0.16062 54 1PZ -0.05137 0.13743 -0.30204 -0.27895 -0.04901 55 22 O 1S -0.03032 -0.00599 -0.01297 0.00161 0.00624 56 1PX -0.09993 0.00424 0.10256 0.05908 -0.36944 57 1PY -0.31327 0.18648 0.38109 -0.15737 0.15921 58 1PZ -0.01928 -0.01110 -0.00871 -0.02259 0.09321 31 32 33 34 35 O O O V V Eigenvalues -- -0.40661 -0.39377 -0.38696 -0.05194 -0.01165 1 1 C 1S 0.06086 -0.00541 0.14061 0.06983 -0.07801 2 1PX -0.01425 0.35280 0.37164 0.41616 -0.18459 3 1PY 0.21744 -0.35168 0.00724 -0.32936 0.12844 4 1PZ 0.07395 0.14281 0.09175 0.19662 -0.05396 5 2 C 1S -0.03208 0.00186 -0.05250 -0.07598 -0.02507 6 1PX -0.19558 -0.35219 0.20254 0.28354 0.13446 7 1PY -0.11163 0.41779 0.04615 -0.36343 -0.15298 8 1PZ -0.06923 0.20690 -0.01507 -0.26198 -0.03441 9 3 C 1S -0.05527 -0.02659 0.07067 0.01012 -0.03604 10 1PX 0.07839 0.03778 -0.09091 0.10762 0.11135 11 1PY 0.03629 0.01059 -0.03478 -0.15101 -0.11011 12 1PZ 0.02675 0.01429 -0.03525 -0.17852 -0.11909 13 4 O 1S 0.00229 -0.00937 -0.01380 -0.00002 0.00739 14 1PX 0.02778 0.07707 -0.00930 -0.05994 -0.03117 15 1PY -0.16885 -0.09643 0.10457 0.06322 0.02564 16 1PZ 0.23979 -0.01579 -0.10454 0.09567 0.07862 17 5 C 1S 0.01178 -0.01838 0.06532 -0.01921 0.10071 18 1PX -0.01049 0.01036 -0.02197 0.11045 -0.29092 19 1PY -0.02883 0.02983 -0.08969 -0.05066 0.03552 20 1PZ -0.01143 0.01220 -0.06734 0.00923 -0.02740 21 6 O 1S 0.00776 -0.01092 0.02257 0.02185 -0.03127 22 1PX -0.17236 -0.04459 0.00943 -0.06120 0.12892 23 1PY 0.28804 -0.09472 0.25012 -0.06525 0.07272 24 1PZ 0.03923 -0.03123 0.05117 -0.01455 0.02827 25 7 C 1S 0.00779 0.00662 0.00088 0.00194 -0.00257 26 1PX 0.04225 -0.02355 -0.03412 -0.00060 0.00912 27 1PY 0.04430 0.01847 -0.04023 -0.00597 0.00522 28 1PZ -0.06134 0.01733 0.02114 -0.00575 -0.00083 29 8 H 1S -0.03226 0.02802 0.00569 -0.02234 -0.01508 30 9 H 1S -0.02302 -0.03038 0.01526 0.01342 0.00587 31 10 H 1S 0.07087 -0.00340 -0.03662 0.00845 0.00964 32 11 C 1S -0.00199 0.00586 0.01388 -0.01569 0.01315 33 1PX 0.08883 -0.03341 -0.01144 -0.00287 -0.02875 34 1PY -0.10805 0.01853 -0.12112 0.01873 -0.01901 35 1PZ 0.00768 0.00986 -0.02901 -0.01589 0.04887 36 12 H 1S -0.10154 0.02176 -0.09994 0.01730 -0.00903 37 13 H 1S 0.09273 -0.01767 0.03459 0.00590 -0.01447 38 14 H 1S -0.00888 -0.00776 0.06504 -0.01341 0.01971 39 15 C 1S -0.02961 -0.04474 0.00215 0.05228 0.00548 40 1PX -0.09871 -0.07110 0.08538 -0.03457 0.12900 41 1PY 0.11649 -0.26774 -0.40317 0.30006 -0.51586 42 1PZ -0.10615 0.01963 0.11919 -0.10121 0.19066 43 16 H 1S 0.06353 0.11338 0.02963 0.04679 0.01908 44 17 C 1S 0.01258 -0.03321 -0.03544 -0.06342 0.00305 45 1PX 0.05549 0.06772 0.04383 -0.00095 -0.08497 46 1PY 0.03350 0.34553 -0.30827 0.32630 0.55360 47 1PZ 0.06520 0.01031 -0.13774 0.05743 0.13713 48 18 H 1S -0.00803 0.09970 0.02854 -0.03887 0.02355 49 19 H 1S -0.01287 -0.01340 -0.12967 0.01486 -0.06777 50 20 H 1S 0.05573 -0.02411 -0.12075 0.00952 0.08566 51 21 O 1S -0.01518 -0.00965 0.02146 -0.00526 -0.00758 52 1PX -0.32351 -0.09843 0.16966 -0.06957 -0.05540 53 1PY -0.41629 -0.23276 0.20158 0.11848 0.07552 54 1PZ 0.08422 -0.08882 0.00313 0.16692 0.09868 55 22 O 1S 0.00311 -0.00224 0.02187 -0.00875 0.00978 56 1PX 0.25612 -0.22022 0.01123 -0.08039 0.19774 57 1PY 0.46712 0.03281 0.46585 0.05184 -0.04042 58 1PZ -0.00102 0.06145 0.09292 0.02638 -0.00004 36 37 38 39 40 V V V V V Eigenvalues -- 0.02994 0.03362 0.03973 0.04314 0.08869 1 1 C 1S -0.09321 -0.02667 -0.07479 0.01264 0.32257 2 1PX -0.23505 0.04387 0.04000 -0.07711 0.17862 3 1PY 0.05482 -0.08909 -0.17330 0.12492 0.44346 4 1PZ -0.12952 0.02885 -0.00290 0.00233 0.12051 5 2 C 1S 0.02595 0.00686 -0.10315 -0.14972 -0.02827 6 1PX 0.05785 0.31532 -0.12798 -0.09962 0.03073 7 1PY 0.00360 -0.17088 -0.11712 -0.22725 -0.05273 8 1PZ 0.01895 -0.08172 -0.08003 -0.11717 -0.00493 9 3 C 1S -0.07299 -0.15286 0.20549 0.25403 0.01092 10 1PX 0.09705 -0.25391 -0.09316 -0.13757 -0.01816 11 1PY -0.09241 0.25322 0.20870 0.31803 -0.00185 12 1PZ -0.07446 0.57890 -0.01792 0.04105 0.03139 13 4 O 1S 0.02546 0.10606 -0.13212 -0.17115 0.00575 14 1PX 0.01126 0.22453 -0.14592 -0.18575 0.01061 15 1PY 0.00349 -0.16739 0.03712 0.03011 -0.00632 16 1PZ 0.07027 -0.01611 -0.19868 -0.26958 0.00127 17 5 C 1S 0.19090 0.08263 0.28883 -0.14546 -0.43279 18 1PX 0.67452 0.03005 -0.06287 0.17450 0.19745 19 1PY -0.05888 -0.01751 0.25149 -0.19997 0.28472 20 1PZ -0.21931 -0.04047 -0.07742 -0.00011 0.22422 21 6 O 1S -0.05921 -0.01739 -0.20771 0.13405 -0.08242 22 1PX -0.21107 -0.01027 0.04706 -0.06747 -0.05032 23 1PY 0.19087 0.04385 0.25134 -0.13263 -0.14246 24 1PZ 0.07716 0.02617 0.27237 -0.18080 0.21464 25 7 C 1S -0.01848 -0.07783 0.09611 0.12656 -0.00411 26 1PX 0.04598 0.18737 -0.23679 -0.31060 0.00841 27 1PY 0.03138 0.12617 -0.16289 -0.21334 0.00503 28 1PZ 0.00763 0.02824 -0.04030 -0.05311 0.00104 29 8 H 1S -0.00929 0.03577 0.01336 0.02093 0.00176 30 9 H 1S 0.00022 -0.03992 0.01329 0.01404 -0.00153 31 10 H 1S 0.00993 0.01253 -0.03002 -0.03814 0.00107 32 11 C 1S 0.02548 0.01776 0.13930 -0.11534 0.11609 33 1PX -0.01590 0.00541 -0.02369 -0.01929 -0.02301 34 1PY -0.03042 -0.01509 -0.12458 0.09322 -0.10656 35 1PZ 0.08138 0.03140 0.43731 -0.28443 0.29808 36 12 H 1S -0.03305 -0.00618 -0.03168 0.01763 0.05699 37 13 H 1S 0.05059 -0.00342 0.01691 0.02003 0.00841 38 14 H 1S -0.02146 -0.00085 0.02852 -0.02056 -0.03790 39 15 C 1S -0.02312 0.04176 0.00464 -0.02158 -0.06250 40 1PX 0.03634 0.03764 -0.04038 0.01223 0.11387 41 1PY -0.15924 -0.02009 0.09509 -0.13226 -0.12412 42 1PZ 0.02205 0.02625 -0.01220 0.04615 -0.03014 43 16 H 1S -0.02861 0.01079 -0.01159 0.01661 0.12290 44 17 C 1S 0.01753 0.03075 -0.01086 0.00478 -0.02874 45 1PX -0.04010 0.03433 -0.00286 -0.03941 0.04746 46 1PY 0.08125 0.17942 -0.00527 0.16858 0.06127 47 1PZ 0.01852 0.09277 -0.00205 0.05614 0.02721 48 18 H 1S -0.00420 -0.02510 0.00017 0.00719 0.00821 49 19 H 1S 0.08612 -0.00241 0.02533 -0.02016 0.06249 50 20 H 1S 0.01642 -0.02175 0.04033 0.07190 -0.00995 51 21 O 1S -0.00507 -0.02030 0.01752 0.01880 -0.00505 52 1PX -0.04827 0.18656 0.02857 0.05647 0.02082 53 1PY 0.05589 -0.15628 -0.10940 -0.16735 -0.00566 54 1PZ 0.04752 -0.30102 -0.01014 -0.04108 -0.00250 55 22 O 1S 0.01154 -0.00148 -0.01340 0.01193 -0.01513 56 1PX -0.39920 -0.01815 0.05079 -0.11032 -0.08911 57 1PY 0.02772 0.00478 -0.15423 0.11846 -0.11434 58 1PZ 0.12080 0.04467 0.15877 -0.07960 -0.11225 41 42 43 44 45 V V V V V Eigenvalues -- 0.09974 0.12004 0.12482 0.13236 0.14381 1 1 C 1S -0.04027 0.06507 -0.08946 -0.15527 -0.08398 2 1PX -0.03768 0.04769 -0.06454 -0.10282 0.10002 3 1PY 0.01915 -0.03017 0.02546 0.00670 0.11077 4 1PZ 0.08346 -0.23140 0.23935 0.18293 0.30427 5 2 C 1S -0.14989 -0.14229 0.10069 -0.28705 -0.09346 6 1PX -0.40661 -0.01810 0.20534 0.01455 0.13985 7 1PY -0.19413 -0.02051 0.11877 -0.04569 0.00962 8 1PZ -0.12805 0.11621 0.00369 0.35653 0.19740 9 3 C 1S 0.40689 0.32139 0.09894 0.06142 -0.00341 10 1PX -0.26876 0.19117 0.32492 0.02278 0.11650 11 1PY -0.28807 0.14891 0.39545 -0.21838 -0.00536 12 1PZ 0.06052 -0.02124 -0.11229 0.10020 0.04361 13 4 O 1S 0.10686 -0.00116 -0.05252 0.01954 -0.00834 14 1PX 0.20991 0.18031 0.14498 -0.08989 -0.04724 15 1PY 0.10140 0.28601 0.30495 -0.10484 -0.01754 16 1PZ 0.06089 -0.08959 -0.13622 0.04095 -0.01177 17 5 C 1S 0.00393 0.02531 -0.01197 0.05138 -0.00873 18 1PX 0.03496 -0.03984 0.03818 0.03764 0.04147 19 1PY -0.00468 0.09108 -0.15419 -0.24039 0.47641 20 1PZ 0.01468 -0.13258 0.17832 0.22011 -0.18636 21 6 O 1S -0.00093 -0.00880 0.01827 0.03440 -0.05603 22 1PX -0.00983 0.01649 -0.01852 -0.02204 0.01607 23 1PY -0.00260 0.09256 -0.12756 -0.14514 0.25906 24 1PZ 0.00676 -0.07863 0.10281 0.10525 -0.25460 25 7 C 1S -0.11084 -0.10306 -0.07650 0.02423 0.00905 26 1PX 0.24433 0.23015 0.19133 -0.09196 -0.04018 27 1PY 0.17889 0.19730 0.17254 -0.07344 -0.02795 28 1PZ 0.03745 0.01525 0.00002 0.00307 -0.00170 29 8 H 1S -0.00319 -0.01389 -0.01531 0.00479 0.00213 30 9 H 1S 0.01169 0.03959 0.03746 -0.00265 0.00382 31 10 H 1S -0.01974 -0.09491 -0.11726 0.05621 0.01435 32 11 C 1S 0.01266 -0.03521 0.03801 0.03729 -0.07313 33 1PX 0.00937 0.00942 -0.02006 -0.01546 0.02561 34 1PY -0.00780 0.04451 -0.05757 -0.06778 0.17693 35 1PZ 0.00424 -0.08691 0.11178 0.10412 -0.22025 36 12 H 1S 0.00011 -0.03820 0.05528 0.07008 -0.18154 37 13 H 1S -0.01052 -0.00352 0.01433 0.00869 -0.00162 38 14 H 1S -0.00483 0.01701 -0.02235 -0.02650 0.06132 39 15 C 1S -0.11451 0.03605 0.06061 0.22514 0.01256 40 1PX -0.24055 0.32502 -0.20412 0.12591 -0.13493 41 1PY -0.01006 -0.01056 0.03435 0.09845 0.09012 42 1PZ 0.13915 -0.27475 0.26014 0.16031 0.29908 43 16 H 1S 0.01490 0.03270 -0.02612 0.04657 0.13055 44 17 C 1S 0.08957 -0.07734 0.10016 0.13126 0.19698 45 1PX -0.23646 0.38336 -0.19260 0.33505 -0.06783 46 1PY 0.04150 0.01919 -0.04363 -0.07554 -0.07772 47 1PZ -0.02503 0.13176 -0.02284 0.36045 0.18699 48 18 H 1S 0.03809 -0.02508 0.00552 0.05794 0.04909 49 19 H 1S -0.05442 0.13194 -0.12976 -0.06016 0.05671 50 20 H 1S -0.09674 0.04761 0.10350 -0.03077 -0.00583 51 21 O 1S -0.04643 -0.07175 -0.01986 -0.06281 -0.03689 52 1PX 0.24058 0.10711 -0.06636 0.12123 0.03102 53 1PY 0.03526 -0.13568 -0.15805 0.01513 -0.03003 54 1PZ 0.11503 0.17635 0.08423 0.09090 0.05244 55 22 O 1S -0.00776 0.04462 -0.06265 -0.08670 0.06390 56 1PX -0.01173 -0.00381 0.01204 0.02108 -0.03755 57 1PY 0.00148 -0.02667 0.04604 0.07168 -0.13229 58 1PZ 0.01976 -0.08339 0.12247 0.18705 -0.12806 46 47 48 49 50 V V V V V Eigenvalues -- 0.15964 0.16997 0.17136 0.17551 0.17950 1 1 C 1S 0.17450 -0.05308 0.07055 0.06292 -0.31772 2 1PX -0.00820 0.05843 0.10594 -0.16354 0.20938 3 1PY -0.15619 0.05873 0.11572 -0.03886 0.14922 4 1PZ -0.21593 -0.02703 -0.14572 0.28332 -0.05049 5 2 C 1S -0.10485 0.33523 -0.08381 -0.10825 -0.07217 6 1PX 0.17366 0.00205 0.03636 -0.03090 0.00913 7 1PY 0.07353 -0.01741 0.12861 0.23966 0.10372 8 1PZ 0.12906 -0.08312 -0.12814 -0.28146 -0.11076 9 3 C 1S 0.06288 0.14062 0.03025 0.06759 0.01657 10 1PX 0.23660 0.39821 0.04621 0.04332 0.00314 11 1PY -0.09970 -0.12117 -0.06888 -0.13230 -0.03856 12 1PZ 0.19774 0.35717 0.08343 0.14121 0.03598 13 4 O 1S 0.00498 0.01014 0.01141 0.02502 0.00739 14 1PX -0.10273 -0.13160 -0.02485 -0.01828 -0.00895 15 1PY -0.06872 -0.08013 -0.03046 -0.04294 -0.01133 16 1PZ -0.01488 -0.02898 0.00424 0.01671 0.00293 17 5 C 1S -0.10132 0.02672 0.25047 -0.10197 -0.00895 18 1PX -0.06809 -0.00184 0.07495 0.03061 -0.05124 19 1PY -0.12013 0.00075 0.10271 0.07872 -0.01233 20 1PZ -0.19471 0.07154 0.49611 -0.15299 -0.08781 21 6 O 1S -0.00075 0.00402 0.02068 -0.02137 0.00934 22 1PX 0.00841 0.00550 -0.01213 -0.00737 0.02462 23 1PY -0.04759 -0.00864 0.01786 0.02236 0.06287 24 1PZ 0.11939 -0.01775 -0.17514 0.01766 0.00578 25 7 C 1S 0.00290 -0.02897 -0.00704 -0.02191 -0.00241 26 1PX -0.08632 -0.10502 -0.01959 -0.01160 -0.00617 27 1PY -0.07408 -0.10680 -0.03050 -0.04597 -0.01358 28 1PZ 0.01249 0.05009 0.01629 0.04460 0.01170 29 8 H 1S 0.01178 0.01473 0.00453 0.00092 -0.00116 30 9 H 1S 0.00547 0.01088 -0.00538 -0.01663 -0.00503 31 10 H 1S 0.06899 0.14126 0.04255 0.08610 0.02233 32 11 C 1S 0.01853 -0.02040 -0.00105 0.01386 0.07385 33 1PX -0.00623 -0.03430 0.02948 0.01938 -0.09320 34 1PY -0.09103 0.03446 0.17132 0.03102 -0.40088 35 1PZ 0.08712 0.00374 -0.11420 0.02356 -0.17424 36 12 H 1S 0.09240 -0.02514 -0.17978 -0.04243 0.34337 37 13 H 1S -0.00474 0.05128 -0.00771 -0.00516 -0.14646 38 14 H 1S -0.02250 0.00489 0.05817 0.03100 -0.37565 39 15 C 1S -0.37050 0.09572 -0.13448 0.34645 0.07921 40 1PX -0.20403 -0.02622 0.00850 0.02013 -0.03576 41 1PY -0.03302 -0.04627 -0.03098 -0.02414 0.02070 42 1PZ -0.13998 -0.05291 -0.02462 -0.00486 0.14825 43 16 H 1S 0.07886 -0.15021 0.08881 -0.27111 0.00560 44 17 C 1S 0.41294 -0.27894 0.14151 -0.09346 0.01562 45 1PX -0.13510 -0.14296 0.02850 0.18597 0.02195 46 1PY -0.01689 -0.01002 0.04463 0.03756 0.00056 47 1PZ 0.04725 -0.03118 -0.18587 -0.21855 -0.10453 48 18 H 1S -0.25401 0.27617 -0.29339 -0.19180 -0.09663 49 19 H 1S -0.12025 0.12621 0.12803 -0.30366 0.45071 50 20 H 1S 0.09884 -0.24957 0.24298 0.41650 0.19472 51 21 O 1S -0.11560 -0.19310 -0.03985 -0.06300 -0.01499 52 1PX 0.14171 0.22949 0.06003 0.10482 0.02725 53 1PY -0.07616 -0.15252 -0.01564 -0.01984 -0.00217 54 1PZ 0.14803 0.24173 0.04577 0.07120 0.01553 55 22 O 1S 0.07999 -0.02614 -0.19278 0.06088 0.02809 56 1PX -0.01400 0.01453 0.05603 -0.03799 0.00883 57 1PY 0.04262 -0.00552 -0.06036 -0.00983 0.01390 58 1PZ -0.16779 0.05061 0.39287 -0.12848 -0.05129 51 52 53 54 55 V V V V V Eigenvalues -- 0.18189 0.18522 0.18762 0.18941 0.19043 1 1 C 1S -0.20924 -0.20607 -0.09785 0.03213 -0.04551 2 1PX 0.11747 0.16659 -0.11097 0.02161 -0.00894 3 1PY 0.08094 0.08964 -0.05861 0.00687 0.00175 4 1PZ -0.04792 -0.09041 0.04286 -0.01734 0.01692 5 2 C 1S -0.02793 -0.12211 0.10030 -0.04718 0.04807 6 1PX 0.00613 0.02676 -0.05490 0.01382 -0.01401 7 1PY 0.03330 0.05300 0.04724 -0.02400 0.01601 8 1PZ -0.03867 -0.02021 -0.12863 0.03884 -0.03562 9 3 C 1S 0.00710 -0.01450 0.03083 -0.00734 -0.02652 10 1PX 0.00291 -0.06208 0.03964 -0.06205 0.01971 11 1PY -0.01071 -0.00873 -0.00271 0.07803 -0.07995 12 1PZ 0.01181 -0.03202 0.03997 -0.06753 0.09678 13 4 O 1S 0.00164 0.00469 0.00369 -0.00779 0.00606 14 1PX -0.01071 0.03871 0.00916 0.06624 -0.02391 15 1PY -0.00313 0.00531 0.01368 0.02958 -0.13147 16 1PZ -0.00250 0.01546 -0.01958 -0.06825 0.03133 17 5 C 1S -0.07782 -0.10192 -0.02272 0.01011 -0.01945 18 1PX -0.01798 -0.07498 -0.02522 0.00759 -0.01141 19 1PY -0.12949 -0.14915 -0.09345 0.02299 -0.03161 20 1PZ -0.08108 -0.08908 -0.10500 0.02725 -0.03402 21 6 O 1S 0.00196 0.00492 0.00226 -0.00055 0.00088 22 1PX -0.06580 0.04356 0.01018 -0.00416 0.00694 23 1PY -0.07770 -0.11461 -0.02913 0.00966 -0.01793 24 1PZ 0.07666 0.09715 0.04838 -0.01402 0.02380 25 7 C 1S 0.00422 -0.01206 -0.04140 -0.05907 0.02213 26 1PX -0.01078 0.04997 0.02119 -0.17201 -0.36520 27 1PY 0.00126 -0.02425 -0.07954 0.14795 0.47297 28 1PZ -0.00802 0.03491 0.17621 0.58204 -0.18573 29 8 H 1S 0.00180 0.00032 -0.07277 -0.54948 -0.17562 30 9 H 1S 0.00693 -0.04875 -0.06075 0.20266 0.58007 31 10 H 1S -0.00723 0.04240 0.20783 0.42867 -0.37947 32 11 C 1S -0.13574 -0.08507 -0.05529 0.00549 0.01334 33 1PX 0.52943 -0.33658 -0.08142 0.03448 -0.05475 34 1PY 0.09059 0.31246 0.05052 -0.02318 0.04900 35 1PZ 0.18873 0.22370 0.08109 -0.02118 0.03033 36 12 H 1S 0.06271 -0.27692 -0.01886 0.02156 -0.05963 37 13 H 1S -0.29036 0.51969 0.14887 -0.04881 0.06729 38 14 H 1S 0.59213 0.04116 0.02878 0.00303 -0.01415 39 15 C 1S 0.03098 0.06454 -0.19305 0.01985 -0.00058 40 1PX -0.02003 -0.13383 0.37864 -0.07949 0.06038 41 1PY -0.01634 -0.03942 0.19941 -0.03965 0.03076 42 1PZ 0.08971 -0.00335 0.32403 -0.07460 0.07067 43 16 H 1S -0.00328 -0.14947 0.61183 -0.11454 0.08353 44 17 C 1S 0.00931 0.05171 -0.13796 0.03285 -0.01347 45 1PX 0.00141 -0.01834 0.03060 -0.01657 0.02782 46 1PY 0.00930 -0.02983 -0.00244 -0.00603 0.01382 47 1PZ -0.03616 0.04887 -0.20695 0.07793 -0.09379 48 18 H 1S -0.02938 -0.00318 -0.06731 0.04085 -0.07423 49 19 H 1S 0.27630 0.32089 -0.04828 0.00225 0.01851 50 20 H 1S 0.06821 0.14475 0.01712 0.00390 -0.01323 51 21 O 1S -0.00538 0.02042 -0.02066 0.03444 -0.02961 52 1PX 0.00919 -0.01602 0.02428 -0.04921 0.03569 53 1PY -0.00165 0.02300 -0.02363 0.00182 -0.00012 54 1PZ 0.00599 -0.02769 0.02577 -0.04005 0.01985 55 22 O 1S 0.03353 0.04137 0.03527 -0.00968 0.01297 56 1PX -0.00959 0.00876 -0.00558 0.00114 -0.00111 57 1PY 0.04815 0.05388 0.03323 -0.00845 0.01164 58 1PZ -0.07286 -0.09463 -0.06165 0.01801 -0.02562 56 57 58 V V V Eigenvalues -- 0.19533 0.20043 0.20527 1 1 C 1S 0.08327 -0.05862 0.00014 2 1PX -0.01476 0.00914 -0.00267 3 1PY -0.04280 -0.00325 -0.00002 4 1PZ -0.08736 -0.04238 0.00390 5 2 C 1S -0.24496 -0.02627 0.01947 6 1PX 0.11267 0.01544 -0.00066 7 1PY 0.22239 0.03068 0.00868 8 1PZ -0.20037 -0.03135 -0.01252 9 3 C 1S -0.02070 0.00592 0.01700 10 1PX -0.04106 0.00624 0.04845 11 1PY -0.05721 0.00221 -0.05108 12 1PZ 0.03281 0.00387 0.07399 13 4 O 1S 0.01215 0.00017 0.01950 14 1PX 0.01397 -0.01838 -0.07140 15 1PY -0.02823 0.00738 -0.05400 16 1PZ 0.03060 -0.00909 -0.01550 17 5 C 1S 0.03881 -0.06581 0.00274 18 1PX 0.00617 -0.02519 0.00085 19 1PY 0.01115 -0.13774 0.00507 20 1PZ 0.04423 -0.06968 0.00195 21 6 O 1S 0.00100 0.01855 -0.00098 22 1PX -0.00316 -0.01134 0.00162 23 1PY 0.01476 -0.08359 0.00297 24 1PZ -0.02877 0.14252 -0.00563 25 7 C 1S 0.00331 0.03250 0.61477 26 1PX -0.01670 0.00821 0.14055 27 1PY 0.04897 -0.01641 0.10524 28 1PZ -0.04234 0.01338 0.09090 29 8 H 1S 0.00433 -0.02031 -0.48422 30 9 H 1S 0.04477 -0.03801 -0.42956 31 10 H 1S -0.05679 0.00018 -0.36940 32 11 C 1S -0.08263 0.58901 -0.02940 33 1PX 0.01639 0.08459 -0.00938 34 1PY -0.04762 0.19807 -0.00516 35 1PZ -0.00598 -0.06273 0.00612 36 12 H 1S 0.09727 -0.52639 0.02141 37 13 H 1S 0.01642 -0.40630 0.02851 38 14 H 1S 0.03731 -0.24187 0.01137 39 15 C 1S -0.17699 -0.02749 0.00077 40 1PX 0.03773 0.01790 0.00564 41 1PY 0.03697 0.02815 0.00174 42 1PZ -0.06657 0.02057 0.00565 43 16 H 1S 0.12421 0.05172 0.00544 44 17 C 1S -0.23139 -0.04106 -0.00800 45 1PX -0.23600 -0.04193 -0.00168 46 1PY -0.14961 -0.00950 0.00002 47 1PZ 0.33422 0.04886 -0.01913 48 18 H 1S 0.52963 0.09814 -0.00814 49 19 H 1S -0.05211 0.05703 -0.00308 50 20 H 1S 0.44094 0.05763 -0.00466 51 21 O 1S -0.00262 -0.00269 -0.02846 52 1PX 0.01681 0.00406 0.05275 53 1PY 0.01940 -0.00276 -0.00325 54 1PZ -0.00881 0.00371 0.02824 55 22 O 1S -0.01852 0.02927 -0.00092 56 1PX 0.00272 -0.00513 0.00037 57 1PY -0.00583 0.04185 -0.00147 58 1PZ 0.03911 -0.05972 0.00196 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.14474 2 1PX -0.02644 1.05535 3 1PY -0.00302 0.04417 1.04524 4 1PZ 0.03947 -0.05897 -0.01699 1.01739 5 2 C 1S -0.00738 0.07323 -0.02403 0.03395 1.15269 6 1PX -0.06521 -0.26969 0.16604 -0.10089 -0.03356 7 1PY 0.04107 0.25053 -0.17629 0.11891 -0.04106 8 1PZ 0.04718 0.19792 -0.14329 0.06388 0.05311 9 3 C 1S 0.01158 0.00487 -0.00658 -0.00775 0.27587 10 1PX -0.00714 -0.01184 0.01524 0.00129 -0.34997 11 1PY -0.00327 0.02170 -0.01986 0.01501 -0.13744 12 1PZ -0.00472 0.01701 -0.01620 0.01184 -0.09213 13 4 O 1S -0.00190 -0.00406 0.00407 -0.00059 -0.02162 14 1PX 0.00151 0.01697 -0.01267 0.00874 0.00665 15 1PY -0.00098 -0.01872 0.01282 -0.01006 0.04198 16 1PZ -0.00580 -0.03389 0.02779 -0.01487 -0.03079 17 5 C 1S 0.30823 0.21469 0.41182 0.23888 -0.00565 18 1PX -0.11347 0.12575 -0.18403 -0.07587 0.02600 19 1PY -0.32130 -0.22942 -0.25834 -0.24896 -0.00279 20 1PZ -0.26003 -0.17567 -0.32488 -0.10064 -0.00195 21 6 O 1S 0.01624 0.01446 -0.00671 0.02215 0.00007 22 1PX 0.02801 -0.01546 0.02532 0.01887 -0.00961 23 1PY 0.10495 0.09886 0.12391 0.06522 -0.00476 24 1PZ 0.03692 0.02643 0.02729 0.02434 0.00136 25 7 C 1S 0.00112 0.00200 -0.00214 -0.00001 0.01918 26 1PX -0.00324 -0.00723 0.00698 -0.00085 -0.04744 27 1PY -0.00151 -0.00078 0.00176 0.00137 -0.03689 28 1PZ 0.00024 0.00305 -0.00214 0.00170 -0.00381 29 8 H 1S 0.00090 0.00687 -0.00525 0.00336 -0.00062 30 9 H 1S -0.00031 -0.00403 0.00302 -0.00212 0.00547 31 10 H 1S -0.00083 -0.00350 0.00311 -0.00134 -0.01032 32 11 C 1S -0.01181 0.00058 -0.01322 -0.00122 -0.00403 33 1PX 0.00008 -0.01100 0.01232 -0.00476 -0.00520 34 1PY -0.00607 -0.01593 -0.00395 -0.00401 0.00294 35 1PZ -0.00879 -0.02261 0.01336 -0.01868 0.00402 36 12 H 1S -0.00844 -0.01749 -0.00578 -0.01190 0.00334 37 13 H 1S 0.00383 0.01076 0.00263 0.00270 0.00162 38 14 H 1S 0.01751 0.00686 0.02129 0.00328 0.00017 39 15 C 1S 0.29388 0.01631 -0.04427 -0.48010 -0.01286 40 1PX -0.06888 0.19015 -0.07835 0.17398 -0.01931 41 1PY 0.04251 -0.43110 0.52796 -0.32258 0.04065 42 1PZ 0.52519 0.22452 -0.26314 -0.53147 -0.02270 43 16 H 1S -0.02233 -0.00406 -0.00272 0.01999 0.04845 44 17 C 1S -0.00334 0.00043 -0.00741 0.00714 0.29296 45 1PX -0.00407 -0.00436 0.01321 -0.01767 0.22735 46 1PY -0.01179 -0.03758 -0.00342 -0.02366 0.02922 47 1PZ -0.00887 -0.01201 0.01872 -0.01524 0.47989 48 18 H 1S 0.04433 0.05468 -0.04644 -0.02963 -0.01195 49 19 H 1S 0.53058 -0.59811 -0.37162 0.40786 0.01102 50 20 H 1S 0.01803 0.02618 -0.03221 0.01420 0.58309 51 21 O 1S 0.00048 0.00198 -0.00170 0.00071 0.03238 52 1PX 0.00449 0.01314 -0.01392 0.00126 0.10453 53 1PY -0.00510 -0.03915 0.03039 -0.01911 0.05388 54 1PZ -0.00470 -0.05075 0.03876 -0.02624 0.01893 55 22 O 1S 0.03144 0.02032 0.04818 0.00730 -0.00184 56 1PX 0.04271 -0.05424 0.04351 0.01719 -0.01712 57 1PY 0.11091 0.05864 0.09435 0.04877 0.01060 58 1PZ 0.08383 0.05889 0.08079 0.05250 0.00749 6 7 8 9 10 6 1PX 0.98860 7 1PY 0.00392 1.08973 8 1PZ -0.02247 -0.03847 1.02602 9 3 C 1S 0.49970 0.22193 0.11515 1.09679 10 1PX -0.43607 -0.27345 -0.16501 -0.07758 0.82686 11 1PY -0.25897 0.05144 -0.02016 -0.03475 0.04632 12 1PZ -0.20711 -0.02931 0.08982 -0.02970 0.05925 13 4 O 1S -0.03328 -0.03807 -0.00023 0.09166 0.05332 14 1PX -0.01107 -0.02340 0.01437 -0.02349 0.19750 15 1PY 0.08061 0.04281 0.00881 -0.36186 -0.21998 16 1PZ -0.07455 -0.05027 -0.00745 0.26919 0.01149 17 5 C 1S -0.00175 0.01800 0.00178 0.00707 -0.00762 18 1PX -0.05488 0.08529 0.05565 0.00436 -0.01399 19 1PY 0.01950 -0.03117 -0.01556 -0.00749 0.00642 20 1PZ 0.00714 -0.02007 0.00003 -0.00572 0.00580 21 6 O 1S -0.00502 0.00429 0.00409 0.00076 -0.00011 22 1PX 0.02698 -0.03208 -0.02738 -0.00336 0.00346 23 1PY 0.01764 -0.01519 -0.01901 0.00498 -0.00158 24 1PZ -0.00108 0.00017 -0.00135 0.00196 -0.00088 25 7 C 1S 0.03086 0.02531 0.00298 0.03080 0.00123 26 1PX -0.07700 -0.05620 -0.00907 -0.03783 -0.00251 27 1PY -0.05689 -0.04482 -0.01052 -0.00089 0.01172 28 1PZ -0.00244 -0.01042 -0.00229 -0.02646 0.01301 29 8 H 1S 0.00203 -0.00240 -0.00046 0.00475 0.02354 30 9 H 1S 0.01135 0.00563 0.00206 -0.01473 -0.01469 31 10 H 1S -0.02103 -0.01113 -0.00256 0.05249 0.01184 32 11 C 1S 0.00353 -0.01068 -0.00438 0.00237 0.00325 33 1PX 0.00562 -0.01739 -0.00409 0.00418 0.00717 34 1PY -0.00526 0.00900 0.00752 -0.00270 -0.00172 35 1PZ -0.00142 0.00545 0.00220 -0.00252 -0.00229 36 12 H 1S -0.00675 0.00924 0.00598 -0.00161 -0.00089 37 13 H 1S -0.00115 0.00562 -0.00077 0.00436 -0.00143 38 14 H 1S 0.00497 -0.00626 -0.00651 -0.00053 -0.00080 39 15 C 1S -0.00766 0.00238 -0.00233 0.03452 -0.02966 40 1PX -0.00781 -0.00172 -0.00788 0.05277 -0.04577 41 1PY -0.01645 -0.01778 0.05555 -0.03452 0.03173 42 1PZ 0.00369 -0.01881 -0.03582 0.01133 -0.00329 43 16 H 1S -0.05516 0.05730 -0.01124 -0.01112 0.00556 44 17 C 1S -0.14089 0.02707 -0.45828 -0.01076 0.01006 45 1PX 0.02134 -0.00794 -0.32758 -0.01963 0.01907 46 1PY -0.31095 0.61269 0.34080 -0.02267 -0.01412 47 1PZ -0.31099 0.21204 -0.44210 -0.01945 0.01166 48 18 H 1S 0.01126 -0.00267 0.03088 -0.00912 0.00665 49 19 H 1S -0.01080 0.01311 -0.00432 0.00268 -0.00550 50 20 H 1S -0.24540 -0.54246 0.48490 -0.02021 0.00227 51 21 O 1S 0.04267 0.03620 0.00216 0.15331 0.25853 52 1PX 0.12752 0.05765 0.05157 -0.36280 -0.00812 53 1PY 0.05910 0.01222 0.00637 0.24056 0.14827 54 1PZ 0.05673 0.00445 -0.00056 -0.39359 -0.59781 55 22 O 1S 0.00224 -0.00119 -0.00389 0.00081 -0.00054 56 1PX 0.03854 -0.04987 -0.03762 -0.00408 0.00764 57 1PY -0.02784 0.02814 0.01975 0.00372 -0.00479 58 1PZ -0.01878 0.02368 0.01507 0.00326 -0.00378 11 12 13 14 15 11 1PY 0.74306 12 1PZ -0.01653 0.72699 13 4 O 1S 0.24646 -0.16092 1.85007 14 1PX -0.12529 -0.07086 -0.16780 1.47980 15 1PY -0.32230 0.45416 0.07999 -0.20430 1.46483 16 1PZ 0.52199 0.05661 -0.17725 -0.08721 0.14703 17 5 C 1S -0.00343 -0.00383 -0.00069 -0.00085 0.00355 18 1PX 0.00993 0.00962 -0.00064 0.00083 -0.00016 19 1PY 0.00416 0.00414 0.00118 -0.00143 -0.00148 20 1PZ 0.00259 0.00377 0.00036 0.00166 -0.00318 21 6 O 1S -0.00020 -0.00065 -0.00076 0.00147 -0.00092 22 1PX -0.00389 -0.00280 0.00195 -0.00053 0.00120 23 1PY -0.00468 -0.00539 -0.00042 -0.00377 0.00457 24 1PZ -0.00023 -0.00116 -0.00042 -0.00176 0.00145 25 7 C 1S 0.01546 -0.00723 0.07787 0.31301 0.16273 26 1PX 0.02489 -0.00095 -0.23968 -0.55593 -0.32411 27 1PY 0.03051 -0.04912 -0.16362 -0.42411 -0.10422 28 1PZ -0.03104 -0.00005 -0.04004 -0.12497 -0.06583 29 8 H 1S -0.01713 -0.03951 0.01501 0.00628 -0.02670 30 9 H 1S -0.00498 0.03434 0.03184 -0.05618 0.03459 31 10 H 1S 0.07954 -0.03141 -0.01858 -0.01553 0.01739 32 11 C 1S 0.00223 -0.00391 -0.00774 0.00646 -0.00491 33 1PX 0.00505 -0.00805 -0.01192 0.00355 -0.00466 34 1PY -0.00075 0.00419 0.00398 0.00046 0.00026 35 1PZ -0.00028 0.00372 0.00511 -0.00491 0.00342 36 12 H 1S 0.00083 0.00262 0.00137 0.00071 -0.00078 37 13 H 1S 0.00373 -0.00367 0.00661 -0.02615 0.01582 38 14 H 1S -0.00203 0.00025 0.00190 -0.00106 0.00154 39 15 C 1S -0.01696 -0.01278 0.00076 -0.00074 0.00243 40 1PX -0.02242 -0.01512 0.00132 -0.00211 0.00601 41 1PY 0.00447 0.01108 0.00454 0.00697 -0.01512 42 1PZ -0.00726 -0.00912 -0.00313 -0.00450 0.00879 43 16 H 1S 0.01020 0.00606 -0.00084 0.00295 -0.00370 44 17 C 1S 0.00210 -0.01356 -0.00913 -0.00609 0.01508 45 1PX 0.00332 -0.02424 -0.00268 -0.01326 0.00494 46 1PY 0.05476 0.04297 -0.00540 0.02373 -0.03233 47 1PZ 0.01130 -0.00935 0.00104 0.00168 0.00028 48 18 H 1S 0.00937 0.00343 0.00276 -0.00605 -0.00773 49 19 H 1S 0.00148 0.00098 -0.00033 0.00021 0.00029 50 20 H 1S -0.02308 0.03894 0.03343 0.00525 -0.05100 51 21 O 1S -0.13704 0.25943 0.03671 -0.03383 -0.02780 52 1PX 0.17080 -0.61984 -0.08883 -0.04802 0.11407 53 1PY 0.42811 0.36413 -0.07760 0.01362 0.07896 54 1PZ 0.37664 0.15462 0.01234 0.13875 -0.20070 55 22 O 1S -0.00084 -0.00097 0.00002 -0.00047 0.00058 56 1PX -0.00401 -0.00323 0.00052 -0.00009 -0.00054 57 1PY 0.00198 0.00107 -0.00091 0.00200 -0.00089 58 1PZ 0.00076 0.00042 -0.00060 0.00035 0.00061 16 17 18 19 20 16 1PZ 1.65264 17 5 C 1S -0.00165 1.08668 18 1PX -0.00503 -0.01169 0.69047 19 1PY 0.00443 -0.05150 0.02153 0.78306 20 1PZ 0.00124 -0.05454 0.02867 0.03185 0.81174 21 6 O 1S -0.00142 0.10555 0.01853 0.28576 -0.09155 22 1PX 0.00304 -0.03044 0.43728 -0.09560 -0.01321 23 1PY 0.00343 -0.45492 -0.09303 -0.56073 0.35482 24 1PZ 0.00046 0.09969 -0.00478 0.17630 0.07866 25 7 C 1S 0.08696 0.00036 0.00068 -0.00064 -0.00036 26 1PX -0.19703 -0.00112 -0.00194 0.00201 0.00089 27 1PY -0.13221 -0.00107 -0.00083 0.00134 0.00081 28 1PZ 0.05840 0.00011 0.00007 -0.00020 -0.00002 29 8 H 1S -0.06227 0.00007 0.00130 -0.00028 0.00005 30 9 H 1S -0.00062 0.00053 -0.00031 -0.00006 -0.00047 31 10 H 1S 0.00056 -0.00062 -0.00064 0.00091 0.00046 32 11 C 1S 0.00156 0.02108 0.00413 0.02313 -0.01411 33 1PX 0.00040 0.00528 -0.03083 0.00435 0.00067 34 1PY -0.00079 0.03729 0.00331 0.04672 -0.01296 35 1PZ 0.00109 0.01722 0.00353 -0.03476 -0.00999 36 12 H 1S -0.00030 0.06213 0.01331 0.07175 -0.03976 37 13 H 1S -0.01092 0.00011 -0.04455 0.01201 0.00669 38 14 H 1S 0.00203 -0.01689 0.03319 -0.01662 0.00796 39 15 C 1S -0.00981 -0.00448 -0.00013 0.00808 0.00025 40 1PX -0.01457 -0.00728 0.00437 0.00037 0.00545 41 1PY 0.01217 -0.02035 -0.05152 0.02620 -0.00158 42 1PZ 0.00138 -0.02431 0.03146 0.01887 0.00857 43 16 H 1S -0.00424 0.04395 -0.00077 -0.03835 -0.03113 44 17 C 1S 0.01442 -0.01042 -0.00524 0.01075 0.00778 45 1PX 0.00626 0.01662 0.00784 -0.01463 -0.01514 46 1PY -0.07018 -0.06176 0.04628 0.04176 0.04096 47 1PZ -0.01181 -0.01933 0.00478 0.01797 0.01254 48 18 H 1S -0.00921 0.00437 0.01364 -0.00693 -0.00534 49 19 H 1S -0.00115 -0.01750 -0.05996 -0.00776 0.03982 50 20 H 1S 0.03058 -0.01289 0.00897 0.00584 0.01373 51 21 O 1S 0.00325 0.00121 0.00170 -0.00102 -0.00112 52 1PX 0.04574 0.00205 0.00593 -0.00249 -0.00216 53 1PY -0.26776 0.00210 -0.00700 0.00025 -0.00121 54 1PZ -0.04345 0.00166 -0.01295 0.00083 -0.00045 55 22 O 1S 0.00016 0.14632 0.05256 -0.02291 0.38382 56 1PX 0.00276 -0.06851 0.74697 -0.04976 -0.22013 57 1PY -0.00506 0.08010 -0.05748 0.45328 0.04109 58 1PZ -0.00245 -0.58530 -0.20348 0.05524 -0.63227 21 22 23 24 25 21 6 O 1S 1.84145 22 1PX 0.01888 1.83356 23 1PY 0.19704 -0.02627 1.40651 24 1PZ 0.17000 0.01214 0.12044 1.32305 25 7 C 1S 0.00011 -0.00141 0.00032 0.00028 1.10529 26 1PX -0.00076 0.00292 -0.00052 -0.00068 0.11044 27 1PY -0.00059 0.00170 -0.00102 -0.00060 0.06943 28 1PZ -0.00005 -0.00034 -0.00034 0.00001 0.02242 29 8 H 1S 0.00022 0.00020 -0.00093 -0.00010 0.52556 30 9 H 1S -0.00017 0.00046 0.00087 0.00025 0.52630 31 10 H 1S -0.00024 0.00049 0.00007 0.00004 0.52545 32 11 C 1S 0.07963 -0.00445 0.03140 -0.36973 0.00072 33 1PX -0.00681 0.10522 0.00515 0.02469 0.00255 34 1PY -0.08280 0.00771 0.10105 0.22251 -0.00126 35 1PZ 0.29215 -0.00406 0.04540 -0.78142 -0.00078 36 12 H 1S -0.02017 0.01290 0.01426 -0.00202 -0.00076 37 13 H 1S 0.01905 -0.06203 0.02750 0.02554 0.00350 38 14 H 1S 0.03212 0.05969 0.02740 0.03886 -0.00054 39 15 C 1S -0.00261 -0.00130 0.00668 0.00409 0.00077 40 1PX 0.00269 -0.01117 -0.01426 -0.00229 0.00076 41 1PY -0.01004 0.06195 0.05219 0.01219 -0.00265 42 1PZ 0.00151 -0.02958 -0.02273 -0.00043 0.00162 43 16 H 1S 0.00235 -0.00107 0.01597 0.00276 0.00022 44 17 C 1S -0.00140 0.00077 -0.00739 -0.00173 0.00333 45 1PX 0.00036 0.00221 0.01177 0.00142 0.00287 46 1PY -0.00187 -0.03320 -0.02320 -0.00259 0.00396 47 1PZ -0.00172 -0.00651 -0.00599 0.00028 0.00034 48 18 H 1S 0.00129 -0.00779 -0.00294 -0.00001 0.00216 49 19 H 1S 0.01494 0.02929 -0.05734 -0.00370 0.00028 50 20 H 1S 0.00180 -0.00646 -0.01424 -0.00156 -0.01058 51 21 O 1S 0.00008 -0.00017 0.00022 0.00013 -0.01046 52 1PX 0.00007 -0.00268 -0.00033 0.00022 0.01341 53 1PY -0.00084 0.00425 0.00519 0.00047 -0.01013 54 1PZ -0.00058 0.00416 0.00762 0.00109 0.01435 55 22 O 1S 0.01584 -0.01306 -0.05317 -0.03054 0.00002 56 1PX -0.00630 -0.25742 0.06053 0.01999 -0.00074 57 1PY -0.13845 0.05628 0.21839 0.01361 0.00035 58 1PZ 0.03263 0.04993 -0.07802 0.01071 0.00047 26 27 28 29 30 26 1PX 0.89116 27 1PY -0.18319 1.03542 28 1PZ -0.04751 -0.02591 1.14427 29 8 H 1S -0.15045 0.44064 0.68880 0.84696 30 9 H 1S 0.61787 -0.54722 0.09086 0.00434 0.84514 31 10 H 1S 0.07056 0.46627 -0.68254 -0.00007 0.00291 32 11 C 1S -0.00495 -0.00538 -0.00012 -0.00048 -0.00051 33 1PX -0.01054 -0.00988 -0.00073 -0.00044 -0.00054 34 1PY 0.00364 0.00344 0.00031 0.00051 0.00003 35 1PZ 0.00386 0.00383 0.00019 0.00039 0.00047 36 12 H 1S 0.00165 0.00157 0.00034 0.00050 -0.00009 37 13 H 1S -0.00526 -0.00193 -0.00163 0.00157 0.00208 38 14 H 1S 0.00210 0.00185 0.00014 -0.00018 0.00014 39 15 C 1S -0.00211 -0.00135 0.00055 0.00119 0.00085 40 1PX -0.00226 -0.00194 0.00055 0.00147 0.00180 41 1PY 0.00619 0.00634 0.00080 0.00049 -0.00263 42 1PZ -0.00381 -0.00364 -0.00078 -0.00133 0.00125 43 16 H 1S -0.00060 0.00002 0.00053 0.00094 -0.00090 44 17 C 1S -0.00767 -0.00804 -0.00167 -0.00381 0.00121 45 1PX -0.00448 -0.00475 -0.00100 -0.00235 0.00116 46 1PY -0.01172 -0.00272 0.00660 0.01234 -0.00649 47 1PZ 0.00131 0.00011 0.00118 0.00146 -0.00031 48 18 H 1S -0.00311 -0.00184 -0.00078 0.00059 -0.00002 49 19 H 1S -0.00063 -0.00046 -0.00009 0.00012 -0.00001 50 20 H 1S 0.02793 0.02322 0.00315 0.00332 -0.00283 51 21 O 1S 0.01024 0.01443 -0.00030 0.00317 0.00413 52 1PX -0.05962 -0.04171 -0.00785 -0.01874 0.02821 53 1PY -0.04288 -0.02550 0.01054 0.02288 0.01045 54 1PZ 0.00207 0.00379 0.00365 0.02513 -0.03614 55 22 O 1S -0.00004 -0.00009 -0.00004 -0.00009 0.00012 56 1PX 0.00143 0.00048 -0.00017 -0.00034 0.00019 57 1PY -0.00143 -0.00077 0.00015 0.00090 -0.00030 58 1PZ -0.00105 -0.00056 0.00020 0.00032 -0.00006 31 32 33 34 35 31 10 H 1S 0.84758 32 11 C 1S -0.00104 1.10579 33 1PX -0.00091 0.00880 1.14578 34 1PY 0.00047 0.02705 -0.01040 1.13595 35 1PZ 0.00080 -0.12569 0.00332 0.09838 0.80033 36 12 H 1S 0.00023 0.51591 -0.08716 0.82782 0.00476 37 13 H 1S 0.00324 0.52595 0.74181 -0.24408 -0.27752 38 14 H 1S 0.00024 0.52907 -0.63693 -0.38903 -0.36316 39 15 C 1S -0.00139 -0.00762 0.00561 0.00065 0.00597 40 1PX -0.00220 0.00496 0.00120 -0.00210 -0.00319 41 1PY 0.00296 -0.01316 -0.01247 -0.01219 0.01174 42 1PZ -0.00080 0.00480 0.00437 0.00164 -0.00053 43 16 H 1S -0.00041 -0.00179 0.00270 -0.00213 -0.00161 44 17 C 1S -0.00070 -0.00993 -0.00652 0.00382 0.00752 45 1PX 0.00060 -0.00236 -0.00885 0.00187 -0.00125 46 1PY -0.00688 -0.00828 0.01541 -0.00379 0.00778 47 1PZ -0.00186 0.00516 0.01041 -0.00405 0.00074 48 18 H 1S 0.00148 -0.00466 -0.00336 0.00017 0.00036 49 19 H 1S -0.00018 0.00454 -0.00434 0.00040 -0.00161 50 20 H 1S 0.01005 0.00143 0.00631 0.00010 0.00059 51 21 O 1S 0.01022 0.00005 0.00006 -0.00018 -0.00003 52 1PX -0.00295 -0.00222 -0.00419 0.00167 0.00134 53 1PY -0.01779 -0.00179 -0.00296 -0.00023 0.00122 54 1PZ -0.00039 0.00455 0.00745 -0.00409 -0.00319 55 22 O 1S -0.00002 0.00478 0.00013 -0.00252 0.00706 56 1PX 0.00050 -0.00781 0.01217 0.00359 -0.01391 57 1PY -0.00070 0.03947 -0.00556 -0.04616 0.12369 58 1PZ -0.00049 -0.03685 0.00311 0.03821 -0.09437 36 37 38 39 40 36 12 H 1S 0.83669 37 13 H 1S 0.00724 0.84443 38 14 H 1S 0.00733 -0.00852 0.86333 39 15 C 1S 0.00357 0.00137 0.01007 1.11189 40 1PX 0.00151 0.00259 -0.00940 -0.06111 1.01593 41 1PY 0.00053 -0.00558 0.03987 -0.01697 0.03271 42 1PZ 0.00335 0.00344 -0.01341 -0.07365 0.02954 43 16 H 1S -0.00348 0.00440 0.00963 0.59404 -0.53994 44 17 C 1S 0.00559 0.00751 0.00043 0.26519 0.45206 45 1PX -0.00346 0.00128 -0.00076 -0.47551 -0.61587 46 1PY 0.00637 0.03488 -0.00327 -0.06266 -0.17687 47 1PZ 0.00022 0.00259 -0.00221 0.00480 -0.00736 48 18 H 1S 0.00201 0.01812 0.00125 -0.01479 -0.03542 49 19 H 1S 0.00555 -0.00320 0.00538 -0.00289 -0.00033 50 20 H 1S 0.00137 0.00279 -0.00130 -0.01229 -0.03058 51 21 O 1S -0.00003 0.00074 -0.00006 0.00217 0.00306 52 1PX 0.00083 0.00020 0.00016 0.01413 0.02212 53 1PY -0.00127 0.00202 0.00182 0.00377 0.00648 54 1PZ -0.00302 -0.00181 0.00061 0.00373 0.00770 55 22 O 1S 0.00429 0.00014 -0.00239 0.00770 -0.00395 56 1PX -0.00731 0.03443 -0.02511 -0.01471 -0.01005 57 1PY -0.03492 -0.00735 0.00995 -0.01962 0.01233 58 1PZ 0.01979 -0.00725 -0.00012 -0.03363 0.01465 41 42 43 44 45 41 1PY 1.01096 42 1PZ 0.01112 0.99574 43 16 H 1S -0.30863 -0.46233 0.82938 44 17 C 1S 0.06350 -0.14490 -0.01222 1.11601 45 1PX -0.14290 0.23589 0.03379 0.03904 0.99000 46 1PY 0.51405 -0.10371 -0.00844 0.01637 0.02720 47 1PZ 0.09007 0.05206 0.00051 -0.08992 -0.03300 48 18 H 1S 0.00293 0.01178 0.01695 0.59537 0.38269 49 19 H 1S -0.00228 -0.00630 -0.00515 0.04523 -0.05804 50 20 H 1S 0.07759 -0.02797 0.00816 -0.00587 -0.00242 51 21 O 1S -0.00450 0.00051 0.00121 0.00799 0.00740 52 1PX -0.00657 -0.00342 -0.00591 -0.04019 -0.03148 53 1PY -0.00631 0.00534 -0.00703 0.01164 0.01607 54 1PZ -0.01052 0.01080 -0.01235 0.00491 0.00689 55 22 O 1S 0.01270 0.00745 0.00267 -0.00028 0.00291 56 1PX 0.06944 -0.05278 -0.00105 0.00400 -0.00190 57 1PY -0.03870 -0.01107 0.01661 -0.00499 0.00339 58 1PZ -0.04616 -0.03825 0.01899 -0.00681 0.00246 46 47 48 49 50 46 1PY 0.94569 47 1PZ -0.02820 1.01872 48 18 H 1S 0.22078 -0.63556 0.82703 49 19 H 1S 0.04760 0.02106 -0.00895 0.81735 50 20 H 1S -0.02280 -0.03442 0.06215 0.02409 0.79055 51 21 O 1S 0.00620 0.01209 -0.00010 0.00083 -0.00489 52 1PX 0.01826 -0.04343 -0.00311 0.00171 0.01693 53 1PY -0.06754 -0.00064 -0.00076 -0.00003 0.00342 54 1PZ -0.09577 -0.02660 -0.00450 -0.00189 -0.01528 55 22 O 1S -0.00714 -0.00077 0.00055 -0.00444 -0.00148 56 1PX -0.04784 -0.00684 -0.01349 0.05926 -0.00545 57 1PY -0.01911 -0.01046 0.00556 0.00273 -0.00717 58 1PZ -0.01308 -0.00968 0.00211 -0.00435 -0.00414 51 52 53 54 55 51 21 O 1S 1.85119 52 1PX 0.20576 1.53064 53 1PY -0.09859 0.20283 1.67149 54 1PZ 0.19645 -0.13535 0.00073 1.42637 55 22 O 1S 0.00011 0.00027 0.00055 0.00064 1.85456 56 1PX -0.00095 -0.00361 0.00376 0.00668 0.04480 57 1PY 0.00075 0.00234 -0.00376 -0.00513 -0.01497 58 1PZ 0.00051 0.00121 -0.00148 -0.00218 0.29498 56 57 58 56 1PX 1.52920 57 1PY 0.06180 1.80884 58 1PZ -0.03240 0.04468 1.27300 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.14474 2 1PX 0.00000 1.05535 3 1PY 0.00000 0.00000 1.04524 4 1PZ 0.00000 0.00000 0.00000 1.01739 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.15269 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98860 7 1PY 0.00000 1.08973 8 1PZ 0.00000 0.00000 1.02602 9 3 C 1S 0.00000 0.00000 0.00000 1.09679 10 1PX 0.00000 0.00000 0.00000 0.00000 0.82686 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.74306 12 1PZ 0.00000 0.72699 13 4 O 1S 0.00000 0.00000 1.85007 14 1PX 0.00000 0.00000 0.00000 1.47980 15 1PY 0.00000 0.00000 0.00000 0.00000 1.46483 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.65264 17 5 C 1S 0.00000 1.08668 18 1PX 0.00000 0.00000 0.69047 19 1PY 0.00000 0.00000 0.00000 0.78306 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.81174 21 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 O 1S 1.84145 22 1PX 0.00000 1.83356 23 1PY 0.00000 0.00000 1.40651 24 1PZ 0.00000 0.00000 0.00000 1.32305 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.10529 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.89116 27 1PY 0.00000 1.03542 28 1PZ 0.00000 0.00000 1.14427 29 8 H 1S 0.00000 0.00000 0.00000 0.84696 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.84514 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 H 1S 0.84758 32 11 C 1S 0.00000 1.10579 33 1PX 0.00000 0.00000 1.14578 34 1PY 0.00000 0.00000 0.00000 1.13595 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.80033 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83669 37 13 H 1S 0.00000 0.84443 38 14 H 1S 0.00000 0.00000 0.86333 39 15 C 1S 0.00000 0.00000 0.00000 1.11189 40 1PX 0.00000 0.00000 0.00000 0.00000 1.01593 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.01096 42 1PZ 0.00000 0.99574 43 16 H 1S 0.00000 0.00000 0.82938 44 17 C 1S 0.00000 0.00000 0.00000 1.11601 45 1PX 0.00000 0.00000 0.00000 0.00000 0.99000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PY 0.94569 47 1PZ 0.00000 1.01872 48 18 H 1S 0.00000 0.00000 0.82703 49 19 H 1S 0.00000 0.00000 0.00000 0.81735 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.79055 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 O 1S 1.85119 52 1PX 0.00000 1.53064 53 1PY 0.00000 0.00000 1.67149 54 1PZ 0.00000 0.00000 0.00000 1.42637 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 1.85456 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 1PX 1.52920 57 1PY 0.00000 1.80884 58 1PZ 0.00000 0.00000 1.27300 Gross orbital populations: 1 1 1 C 1S 1.14474 2 1PX 1.05535 3 1PY 1.04524 4 1PZ 1.01739 5 2 C 1S 1.15269 6 1PX 0.98860 7 1PY 1.08973 8 1PZ 1.02602 9 3 C 1S 1.09679 10 1PX 0.82686 11 1PY 0.74306 12 1PZ 0.72699 13 4 O 1S 1.85007 14 1PX 1.47980 15 1PY 1.46483 16 1PZ 1.65264 17 5 C 1S 1.08668 18 1PX 0.69047 19 1PY 0.78306 20 1PZ 0.81174 21 6 O 1S 1.84145 22 1PX 1.83356 23 1PY 1.40651 24 1PZ 1.32305 25 7 C 1S 1.10529 26 1PX 0.89116 27 1PY 1.03542 28 1PZ 1.14427 29 8 H 1S 0.84696 30 9 H 1S 0.84514 31 10 H 1S 0.84758 32 11 C 1S 1.10579 33 1PX 1.14578 34 1PY 1.13595 35 1PZ 0.80033 36 12 H 1S 0.83669 37 13 H 1S 0.84443 38 14 H 1S 0.86333 39 15 C 1S 1.11189 40 1PX 1.01593 41 1PY 1.01096 42 1PZ 0.99574 43 16 H 1S 0.82938 44 17 C 1S 1.11601 45 1PX 0.99000 46 1PY 0.94569 47 1PZ 1.01872 48 18 H 1S 0.82703 49 19 H 1S 0.81735 50 20 H 1S 0.79055 51 21 O 1S 1.85119 52 1PX 1.53064 53 1PY 1.67149 54 1PZ 1.42637 55 22 O 1S 1.85456 56 1PX 1.52920 57 1PY 1.80884 58 1PZ 1.27300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.262714 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257045 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.393703 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.447340 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.371948 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.404573 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.176147 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846955 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845144 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847582 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.187843 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836686 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844427 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863334 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.134521 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829378 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.070426 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827025 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.817354 0.000000 0.000000 0.000000 20 H 0.000000 0.790554 0.000000 0.000000 21 O 0.000000 0.000000 6.479696 0.000000 22 O 0.000000 0.000000 0.000000 6.465606 Mulliken charges: 1 1 C -0.262714 2 C -0.257045 3 C 0.606297 4 O -0.447340 5 C 0.628052 6 O -0.404573 7 C -0.176147 8 H 0.153045 9 H 0.154856 10 H 0.152418 11 C -0.187843 12 H 0.163314 13 H 0.155573 14 H 0.136666 15 C -0.134521 16 H 0.170622 17 C -0.070426 18 H 0.172975 19 H 0.182646 20 H 0.209446 21 O -0.479696 22 O -0.465606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080068 2 C -0.047598 3 C 0.606297 4 O -0.447340 5 C 0.628052 6 O -0.404573 7 C 0.284171 11 C 0.267710 15 C 0.036101 17 C 0.102549 21 O -0.479696 22 O -0.465606 APT charges: 1 1 C -0.262714 2 C -0.257045 3 C 0.606297 4 O -0.447340 5 C 0.628052 6 O -0.404573 7 C -0.176147 8 H 0.153045 9 H 0.154856 10 H 0.152418 11 C -0.187843 12 H 0.163314 13 H 0.155573 14 H 0.136666 15 C -0.134521 16 H 0.170622 17 C -0.070426 18 H 0.172975 19 H 0.182646 20 H 0.209446 21 O -0.479696 22 O -0.465606 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.080068 2 C -0.047598 3 C 0.606297 4 O -0.447340 5 C 0.628052 6 O -0.404573 7 C 0.284171 11 C 0.267710 15 C 0.036101 17 C 0.102549 21 O -0.479696 22 O -0.465606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3992 Y= 0.0487 Z= -6.0875 Tot= 6.2464 N-N= 4.344396520112D+02 E-N=-7.837832186168D+02 KE=-3.976764077037D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.187510 -0.977717 2 O -1.182218 -0.988891 3 O -1.150579 -1.057368 4 O -1.124241 -0.924689 5 O -1.116790 -0.979059 6 O -0.992853 -0.937074 7 O -0.950881 -0.897931 8 O -0.924410 -0.894282 9 O -0.889600 -0.857220 10 O -0.810179 -0.748830 11 O -0.769510 -0.691071 12 O -0.724683 -0.655076 13 O -0.670512 -0.604271 14 O -0.649108 -0.555075 15 O -0.627675 -0.537393 16 O -0.618996 -0.510551 17 O -0.611700 -0.521190 18 O -0.607056 -0.518647 19 O -0.583700 -0.523641 20 O -0.555132 -0.495133 21 O -0.543887 -0.485393 22 O -0.531813 -0.473840 23 O -0.530119 -0.462986 24 O -0.520633 -0.439159 25 O -0.504445 -0.464671 26 O -0.489429 -0.410123 27 O -0.482804 -0.392625 28 O -0.430213 -0.332105 29 O -0.421314 -0.293109 30 O -0.414266 -0.283271 31 O -0.406609 -0.268795 32 O -0.393768 -0.377337 33 O -0.386964 -0.325300 34 V -0.051945 -0.304935 35 V -0.011652 -0.278686 36 V 0.029937 -0.215609 37 V 0.033615 -0.211785 38 V 0.039726 -0.193070 39 V 0.043135 -0.202443 40 V 0.088687 -0.212652 41 V 0.099738 -0.187788 42 V 0.120041 -0.150722 43 V 0.124818 -0.136348 44 V 0.132365 -0.166389 45 V 0.143810 -0.135476 46 V 0.159640 -0.182525 47 V 0.169970 -0.154385 48 V 0.171363 -0.136972 49 V 0.175510 -0.228546 50 V 0.179503 -0.261842 51 V 0.181892 -0.249902 52 V 0.185225 -0.243562 53 V 0.187623 -0.229107 54 V 0.189411 -0.243656 55 V 0.190425 -0.238399 56 V 0.195326 -0.253817 57 V 0.200429 -0.265679 58 V 0.205270 -0.272280 Total kinetic energy from orbitals=-3.976764077037D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.805 3.461 48.169 10.302 -12.842 84.557 Calling FoFJK, ICntrl= 100147 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 -0.044869163 0.008730350 0.006308577 2 6 0.044869098 -0.008726277 -0.006313659 3 6 0.000004016 0.000002825 -0.000002223 4 8 0.000003405 -0.000001745 0.000005116 5 6 0.000000982 -0.000005934 0.000005165 6 8 -0.000003221 0.000003469 -0.000002422 7 6 -0.000004747 0.000001768 -0.000002533 8 1 -0.000001368 -0.000000683 -0.000000610 9 1 -0.000000059 -0.000002052 -0.000001774 10 1 0.000002159 -0.000000113 0.000001418 11 6 0.000002606 -0.000001871 0.000003160 12 1 -0.000000095 0.000000534 -0.000000138 13 1 0.000000240 0.000000177 -0.000001250 14 1 -0.000000462 -0.000000251 0.000000437 15 6 -0.000005185 0.000000004 0.000004135 16 1 0.000000132 -0.000000640 -0.000000429 17 6 0.000003192 0.000000936 -0.000001227 18 1 -0.000000026 -0.000000356 -0.000000426 19 1 -0.000000582 -0.000001058 0.000000837 20 1 0.000001148 -0.000001746 -0.000000128 21 8 -0.000002506 0.000001195 0.000000442 22 8 0.000000436 0.000001467 -0.000002468 ------------------------------------------------------------------- Cartesian Forces: Max 0.044869163 RMS 0.008032609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075394450 RMS 0.015416587 Search for a saddle point. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12564 0.00025 0.00203 0.00372 0.00806 Eigenvalues --- 0.01277 0.01386 0.01525 0.02459 0.02684 Eigenvalues --- 0.03421 0.04635 0.04927 0.05478 0.06021 Eigenvalues --- 0.06041 0.06071 0.06201 0.06833 0.08984 Eigenvalues --- 0.09031 0.10498 0.11034 0.11268 0.11488 Eigenvalues --- 0.12716 0.13860 0.14273 0.14327 0.14538 Eigenvalues --- 0.14795 0.14983 0.15032 0.17972 0.18684 Eigenvalues --- 0.21715 0.23282 0.23881 0.25733 0.25865 Eigenvalues --- 0.26100 0.26188 0.26260 0.26723 0.27294 Eigenvalues --- 0.27698 0.27867 0.29846 0.33669 0.35743 Eigenvalues --- 0.37220 0.39891 0.41277 0.46604 0.50276 Eigenvalues --- 0.61869 0.66651 0.89423 0.92529 0.93793 Eigenvectors required to have negative eigenvalues: D6 A28 D5 A30 D15 1 -0.35782 0.31461 -0.30860 0.30778 -0.30144 D16 R20 D8 R2 R5 1 -0.28358 0.21825 -0.20788 -0.20673 -0.19742 RFO step: Lambda0=3.333832532D-02 Lambda=-3.06081909D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18768826 RMS(Int)= 0.01051711 Iteration 2 RMS(Cart)= 0.02371110 RMS(Int)= 0.00043357 Iteration 3 RMS(Cart)= 0.00033929 RMS(Int)= 0.00040786 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00040786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81741 0.00000 0.00000 -0.00018 -0.00018 2.81723 R2 2.61285 0.01270 0.00000 0.06704 0.06704 2.67989 R3 2.09545 0.00000 0.00000 -0.01241 -0.01241 2.08303 R4 2.81981 0.00000 0.00000 -0.00365 -0.00365 2.81616 R5 2.61588 0.01209 0.00000 0.06313 0.06313 2.67901 R6 2.07970 0.00000 0.00000 -0.00297 -0.00297 2.07672 R7 2.61212 0.00000 0.00000 -0.00773 -0.00773 2.60439 R8 2.27853 0.00000 0.00000 0.00175 0.00175 2.28028 R9 2.74678 0.00000 0.00000 0.00147 0.00147 2.74825 R10 2.60409 0.00000 0.00000 -0.00195 -0.00195 2.60214 R11 2.28902 0.00000 0.00000 0.00032 0.00032 2.28935 R12 2.72538 0.00000 0.00000 0.00106 0.00106 2.72645 R13 2.07012 0.00000 0.00000 0.00063 0.00063 2.07075 R14 2.07062 0.00000 0.00000 -0.00055 -0.00055 2.07007 R15 2.06718 0.00000 0.00000 0.00015 0.00015 2.06734 R16 2.07722 0.00000 0.00000 -0.00017 -0.00017 2.07705 R17 2.07523 0.00000 0.00000 -0.00377 -0.00377 2.07146 R18 2.06353 0.00000 0.00000 0.00113 0.00113 2.06465 R19 2.03446 0.00000 0.00000 -0.00518 -0.00518 2.02929 R20 2.68043 0.04449 0.00000 -0.04696 -0.04696 2.63347 R21 2.03547 0.00000 0.00000 -0.00488 -0.00488 2.03059 A1 2.32379 0.00000 0.00000 -0.06328 -0.06432 2.25947 A2 1.87760 0.00000 0.00000 0.02885 0.02773 1.90534 A3 2.04366 0.00000 0.00000 0.01423 0.01316 2.05682 A4 2.09377 0.00000 0.00000 0.01309 0.01196 2.10573 A5 1.93181 0.00000 0.00000 0.01747 0.01596 1.94778 A6 2.20580 0.00000 0.00000 -0.05710 -0.05777 2.14803 A7 1.90587 0.00000 0.00000 0.00256 0.00251 1.90838 A8 2.24679 0.00000 0.00000 -0.00918 -0.00922 2.23757 A9 2.13049 0.00000 0.00000 0.00649 0.00644 2.13694 A10 2.03635 0.00000 0.00000 0.00024 0.00024 2.03659 A11 2.13544 0.00000 0.00000 0.00421 0.00415 2.13958 A12 2.15124 0.00000 0.00000 -0.00330 -0.00337 2.14787 A13 1.98866 0.00000 0.00000 0.00160 0.00153 1.99019 A14 2.13527 0.00000 0.00000 -0.00542 -0.00542 2.12986 A15 1.88587 0.00000 0.00000 -0.00161 -0.00161 1.88426 A16 1.92999 0.00000 0.00000 0.00078 0.00078 1.93077 A17 1.79848 0.00000 0.00000 -0.00161 -0.00161 1.79687 A18 1.93269 0.00000 0.00000 0.00190 0.00190 1.93459 A19 1.95488 0.00000 0.00000 -0.00136 -0.00136 1.95352 A20 1.95651 0.00000 0.00000 0.00155 0.00155 1.95806 A21 1.77936 0.00000 0.00000 0.00026 0.00026 1.77962 A22 1.89417 0.00000 0.00000 -0.00015 -0.00016 1.89401 A23 1.94894 0.00000 0.00000 -0.00033 -0.00034 1.94860 A24 1.93208 0.00000 0.00000 0.00528 0.00528 1.93736 A25 1.93522 0.00000 0.00000 -0.00070 -0.00070 1.93452 A26 1.96526 0.00000 0.00000 -0.00383 -0.00383 1.96143 A27 2.21947 -0.03527 0.00000 -0.01502 -0.01501 2.20447 A28 1.80676 0.07536 0.00000 -0.01277 -0.01280 1.79396 A29 2.23768 -0.03753 0.00000 0.02526 0.02520 2.26288 A30 1.78431 0.07539 0.00000 -0.00300 -0.00306 1.78125 A31 2.23209 -0.03610 0.00000 -0.02108 -0.02109 2.21099 A32 2.25735 -0.03774 0.00000 0.02157 0.02147 2.27882 D1 0.57248 0.00000 0.00000 -0.08626 -0.08623 0.48625 D2 -2.71171 0.00000 0.00000 -0.06340 -0.06339 -2.77510 D3 -2.25697 0.00000 0.00000 -0.01289 -0.01291 -2.26987 D4 0.74203 0.00000 0.00000 0.00997 0.00993 0.75196 D5 -2.41818 0.00544 0.00000 0.22930 0.22928 -2.18890 D6 0.92068 -0.00544 0.00000 0.23874 0.23848 1.15915 D7 0.38833 0.00544 0.00000 0.15077 0.15103 0.53936 D8 -2.55600 -0.00544 0.00000 0.16021 0.16023 -2.39577 D9 0.50281 0.00000 0.00000 0.02569 0.02652 0.52933 D10 -2.63013 0.00000 0.00000 0.04309 0.04386 -2.58628 D11 -2.95777 0.00000 0.00000 -0.06443 -0.06520 -3.02297 D12 0.19247 0.00000 0.00000 -0.04704 -0.04786 0.14461 D13 -2.69453 -0.00496 0.00000 0.14605 0.14680 -2.54773 D14 0.30962 0.00496 0.00000 0.13017 0.13125 0.44088 D15 0.82008 -0.00496 0.00000 0.23380 0.23272 1.05281 D16 -2.45895 0.00496 0.00000 0.21792 0.21717 -2.24178 D17 3.08547 0.00000 0.00000 0.00311 0.00318 3.08865 D18 -0.06408 0.00000 0.00000 -0.01300 -0.01306 -0.07714 D19 -1.38291 0.00000 0.00000 -0.00153 -0.00153 -1.38443 D20 0.73491 0.00000 0.00000 0.00026 0.00026 0.73517 D21 2.82874 0.00000 0.00000 0.00154 0.00154 2.83028 D22 -0.29109 0.00000 0.00000 0.00966 0.00969 -0.28141 D23 2.98090 0.00000 0.00000 -0.01084 -0.01086 2.97003 D24 2.96307 0.00000 0.00000 0.01541 0.01541 2.97849 D25 -1.28033 0.00000 0.00000 0.02145 0.02145 -1.25888 D26 0.89609 0.00000 0.00000 0.01624 0.01624 0.91232 D27 0.41894 0.01871 0.00000 -0.01617 -0.01644 0.40250 D28 -2.58239 0.00818 0.00000 0.00485 0.00489 -2.57751 D29 -2.52255 0.00711 0.00000 -0.00025 -0.00029 -2.52285 D30 0.75930 -0.00343 0.00000 0.02077 0.02103 0.78033 Item Value Threshold Converged? Maximum Force 0.075394 0.000450 NO RMS Force 0.015417 0.000300 NO Maximum Displacement 0.450707 0.001800 NO RMS Displacement 0.196678 0.001200 NO Predicted change in Energy= 2.819714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731789 -0.827546 0.195865 2 6 0 0.220940 -1.413811 -0.209112 3 6 0 1.536667 -0.834087 0.182834 4 8 0 1.702192 0.384394 -0.439498 5 6 0 -1.315059 0.407776 0.918938 6 8 0 -1.350468 1.655320 0.337139 7 6 0 2.910320 1.125511 -0.113616 8 1 0 2.754753 1.616983 0.853346 9 1 0 3.775772 0.455060 -0.075324 10 1 0 2.983156 1.847829 -0.932004 11 6 0 -1.461000 1.830970 -1.090630 12 1 0 -1.633848 2.913188 -1.174363 13 1 0 -0.507093 1.548685 -1.551025 14 1 0 -2.303526 1.269833 -1.501701 15 6 0 -1.706766 -1.110351 -1.193565 16 1 0 -2.537614 -1.435041 -1.791415 17 6 0 -0.342960 -1.133138 -1.479162 18 1 0 0.189073 -0.855595 -2.370540 19 1 0 -2.439586 -1.393074 0.823759 20 1 0 -0.003246 -2.328187 0.357773 21 8 0 2.379312 -1.313772 0.901103 22 8 0 -1.033074 0.420698 2.097062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.078669 0.000000 3 C 3.268488 1.490247 0.000000 4 O 3.696581 2.341094 1.378184 0.000000 5 C 1.490812 2.636279 3.196312 3.309032 0.000000 6 O 2.515947 3.491028 3.815299 3.396638 1.376994 7 C 5.045730 3.700005 2.411396 1.454314 4.408530 8 H 5.151414 4.090811 2.817990 2.073308 4.246157 9 H 5.661436 4.018383 2.596563 2.106502 5.187229 10 H 5.537187 4.334825 3.244668 2.006259 4.896365 11 C 2.965823 3.759601 4.208354 3.538691 2.466809 12 H 3.984997 4.805712 5.092761 4.250175 3.280339 13 H 3.193428 3.332738 3.586199 2.733497 2.838169 14 H 2.758190 3.904569 4.691612 4.237694 2.753127 15 C 1.418139 2.185700 3.534211 3.797877 2.630744 16 H 2.228830 3.180213 4.567118 4.807699 3.498089 17 C 2.197259 1.417670 2.526789 2.750718 3.011690 18 H 3.205766 2.232575 2.887246 2.748822 3.831343 19 H 1.102293 2.854059 4.066182 4.680762 2.125248 20 H 2.294776 1.098955 2.152735 3.301856 3.085652 21 O 4.199396 2.429229 1.206672 2.267040 4.075833 22 O 2.379258 3.202564 3.441268 3.730568 1.211469 6 7 8 9 10 6 O 0.000000 7 C 4.317197 0.000000 8 H 4.137726 1.095793 0.000000 9 H 5.281012 1.095436 1.804155 0.000000 10 H 4.519744 1.093987 1.814643 1.817126 0.000000 11 C 1.442773 4.534387 4.647300 5.508880 4.447018 12 H 1.986749 4.997043 5.005154 6.042704 4.744519 13 H 2.070704 3.731479 4.052814 4.660112 3.557319 14 H 2.106716 5.397388 5.590433 6.297323 5.348611 15 C 3.181028 5.242409 5.615456 5.810266 5.551091 16 H 3.935783 6.249114 6.657234 6.810014 6.480334 17 C 3.476999 4.189278 4.753903 4.632180 4.499845 18 H 4.000801 4.052613 4.805184 4.455361 4.145454 19 H 3.273482 5.986939 6.003539 6.546344 6.556851 20 H 4.205207 4.543028 4.839062 4.713281 5.293509 21 O 4.800502 2.694759 2.955091 2.456069 3.704137 22 O 2.173099 4.575392 4.162398 5.276878 5.228963 11 12 13 14 15 11 C 0.000000 12 H 1.099128 0.000000 13 H 1.096169 1.809232 0.000000 14 H 1.092568 1.804503 1.818615 0.000000 15 C 2.953365 4.024245 2.938956 2.473125 0.000000 16 H 3.509562 4.483820 3.617102 2.730399 1.073852 17 C 3.191694 4.258174 2.687802 3.101386 1.393575 18 H 3.402726 4.354033 2.633783 3.389008 2.245969 19 H 3.875174 4.815142 4.245948 3.537988 2.164845 20 H 4.639127 5.698974 4.350576 4.657755 2.606099 21 O 5.348308 6.187099 4.747413 5.863229 4.596199 22 O 3.511890 4.156399 3.854550 3.909754 3.691368 16 17 18 19 20 16 H 0.000000 17 C 2.237220 0.000000 18 H 2.847098 1.074544 0.000000 19 H 2.617347 3.125196 4.171604 0.000000 20 H 3.440892 2.217629 3.106317 2.650911 0.000000 21 O 5.607184 3.620643 3.963675 4.820171 2.645908 22 O 4.563733 3.959804 4.804377 2.624756 3.412044 21 22 21 O 0.000000 22 O 4.010372 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.621206 -1.008145 0.446946 2 6 0 0.356550 -1.407077 -0.053255 3 6 0 1.613001 -0.634243 0.158635 4 8 0 1.579631 0.510442 -0.608160 5 6 0 -1.313706 0.346112 0.989117 6 8 0 -1.546727 1.500894 0.276170 7 6 0 2.704641 1.421750 -0.470687 8 1 0 2.556642 2.005598 0.444724 9 1 0 3.648193 0.866692 -0.430708 10 1 0 2.628296 2.042706 -1.368124 11 6 0 -1.778421 1.487476 -1.147814 12 1 0 -2.091668 2.523810 -1.337476 13 1 0 -0.831231 1.264713 -1.652586 14 1 0 -2.570300 0.785933 -1.420704 15 6 0 -1.658318 -1.452948 -0.899120 16 1 0 -2.481534 -1.942782 -1.384440 17 6 0 -0.325936 -1.350774 -1.294557 18 1 0 0.103024 -1.123438 -2.253179 19 1 0 -2.206303 -1.571922 1.191839 20 1 0 0.289672 -2.265611 0.629495 21 8 0 2.557669 -0.921238 0.852389 22 8 0 -0.953625 0.535076 2.130297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2640737 0.7615542 0.6998390 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5424548301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995582 0.067489 -0.039870 -0.051691 Ang= 10.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.137749534199 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9965 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 -0.002842234 -0.000357083 0.002830606 2 6 0.004091706 0.001267220 0.002602453 3 6 -0.000778719 -0.000184290 -0.000178757 4 8 0.000368085 0.000312371 -0.000019934 5 6 0.000927491 -0.001469764 0.000410754 6 8 -0.000069853 0.000092116 -0.000439887 7 6 -0.000118254 0.000119438 0.000166626 8 1 0.000039691 0.000020064 -0.000034495 9 1 -0.000008639 -0.000022655 -0.000015004 10 1 0.000005390 0.000029778 -0.000023132 11 6 0.000096585 0.000382196 0.000227101 12 1 0.000132829 0.000013860 -0.000019291 13 1 0.000058616 0.000026832 -0.000362769 14 1 -0.000205795 0.000438712 0.000000157 15 6 0.003139628 -0.001343169 -0.001559835 16 1 -0.000795462 0.002395176 -0.001285024 17 6 -0.003695707 0.000486643 -0.000613826 18 1 0.000077263 -0.002430844 -0.001453755 19 1 0.000832915 -0.001081588 0.000212392 20 1 -0.000897878 0.000641534 -0.000615844 21 8 -0.000136068 0.000424486 0.000328010 22 8 -0.000221590 0.000238966 -0.000156546 ------------------------------------------------------------------- Cartesian Forces: Max 0.004091706 RMS 0.001197574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004374584 RMS 0.001029502 Search for a saddle point. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.16150 0.00025 0.00207 0.00375 0.00893 Eigenvalues --- 0.01271 0.01461 0.01546 0.02459 0.02681 Eigenvalues --- 0.03420 0.04655 0.04938 0.05478 0.06021 Eigenvalues --- 0.06041 0.06071 0.06202 0.06840 0.08991 Eigenvalues --- 0.09030 0.10505 0.11025 0.11269 0.11486 Eigenvalues --- 0.12726 0.13886 0.14271 0.14327 0.14534 Eigenvalues --- 0.14800 0.14983 0.15113 0.17983 0.18684 Eigenvalues --- 0.21717 0.23395 0.24449 0.25733 0.25865 Eigenvalues --- 0.26103 0.26197 0.26262 0.26726 0.27319 Eigenvalues --- 0.27698 0.28284 0.29845 0.33664 0.35744 Eigenvalues --- 0.37221 0.39905 0.41304 0.46707 0.50276 Eigenvalues --- 0.61872 0.66656 0.89488 0.92530 0.93813 Eigenvectors required to have negative eigenvalues: D6 A28 A30 D5 D15 1 -0.35364 0.31801 0.31110 -0.30209 -0.29972 D16 R20 R2 D8 R5 1 -0.27701 0.22789 -0.21738 -0.21157 -0.20845 RFO step: Lambda0=1.500040965D-06 Lambda=-2.24161354D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14956294 RMS(Int)= 0.00474719 Iteration 2 RMS(Cart)= 0.01056034 RMS(Int)= 0.00005437 Iteration 3 RMS(Cart)= 0.00004042 RMS(Int)= 0.00005139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81723 -0.00019 0.00000 -0.00408 -0.00408 2.81315 R2 2.67989 0.00233 0.00000 0.00495 0.00495 2.68485 R3 2.08303 0.00014 0.00000 -0.00018 -0.00018 2.08285 R4 2.81616 -0.00022 0.00000 -0.00730 -0.00730 2.80886 R5 2.67901 0.00248 0.00000 0.00686 0.00686 2.68587 R6 2.07672 -0.00067 0.00000 -0.00129 -0.00129 2.07544 R7 2.60439 0.00041 0.00000 0.00550 0.00550 2.60989 R8 2.28028 -0.00007 0.00000 -0.00061 -0.00061 2.27967 R9 2.74825 0.00003 0.00000 -0.00072 -0.00072 2.74753 R10 2.60214 0.00112 0.00000 0.00140 0.00140 2.60354 R11 2.28935 -0.00020 0.00000 0.00076 0.00076 2.29011 R12 2.72645 0.00025 0.00000 -0.00010 -0.00010 2.72635 R13 2.07075 -0.00003 0.00000 -0.00038 -0.00038 2.07037 R14 2.07007 0.00001 0.00000 0.00045 0.00045 2.07052 R15 2.06734 0.00004 0.00000 0.00009 0.00009 2.06742 R16 2.07705 -0.00001 0.00000 0.00011 0.00011 2.07716 R17 2.07146 0.00020 0.00000 0.00271 0.00271 2.07417 R18 2.06465 -0.00007 0.00000 -0.00072 -0.00072 2.06393 R19 2.02929 0.00061 0.00000 0.00632 0.00632 2.03561 R20 2.63347 -0.00107 0.00000 -0.01480 -0.01480 2.61867 R21 2.03059 0.00062 0.00000 0.00608 0.00608 2.03667 A1 2.25947 0.00067 0.00000 0.00606 0.00588 2.26535 A2 1.90534 0.00023 0.00000 0.00995 0.00977 1.91511 A3 2.05682 -0.00044 0.00000 -0.00430 -0.00452 2.05230 A4 2.10573 0.00106 0.00000 0.00573 0.00568 2.11141 A5 1.94778 0.00066 0.00000 0.01281 0.01278 1.96055 A6 2.14803 -0.00127 0.00000 -0.01101 -0.01111 2.13693 A7 1.90838 0.00029 0.00000 0.00060 0.00058 1.90896 A8 2.23757 0.00011 0.00000 0.00529 0.00526 2.24283 A9 2.13694 -0.00039 0.00000 -0.00557 -0.00560 2.13134 A10 2.03659 0.00018 0.00000 -0.00067 -0.00067 2.03592 A11 2.13958 0.00164 0.00000 0.00499 0.00499 2.14457 A12 2.14787 -0.00055 0.00000 -0.00216 -0.00216 2.14571 A13 1.99019 -0.00108 0.00000 -0.00230 -0.00230 1.98789 A14 2.12986 0.00288 0.00000 0.00491 0.00491 2.13477 A15 1.88426 0.00009 0.00000 0.00122 0.00122 1.88548 A16 1.93077 -0.00005 0.00000 -0.00060 -0.00060 1.93017 A17 1.79687 0.00000 0.00000 0.00056 0.00056 1.79742 A18 1.93459 0.00000 0.00000 -0.00113 -0.00113 1.93346 A19 1.95352 -0.00003 0.00000 0.00140 0.00139 1.95491 A20 1.95806 0.00000 0.00000 -0.00124 -0.00124 1.95682 A21 1.77962 -0.00020 0.00000 -0.00228 -0.00228 1.77734 A22 1.89401 0.00057 0.00000 0.00759 0.00759 1.90160 A23 1.94860 0.00011 0.00000 -0.00393 -0.00393 1.94467 A24 1.93736 -0.00022 0.00000 -0.00338 -0.00338 1.93398 A25 1.93452 -0.00026 0.00000 -0.00012 -0.00013 1.93440 A26 1.96143 0.00001 0.00000 0.00182 0.00182 1.96325 A27 2.20447 -0.00068 0.00000 -0.01879 -0.01884 2.18563 A28 1.79396 0.00039 0.00000 0.03196 0.03191 1.82587 A29 2.26288 0.00010 0.00000 -0.00979 -0.00983 2.25305 A30 1.78125 0.00049 0.00000 0.02965 0.02963 1.81089 A31 2.21099 -0.00044 0.00000 -0.01475 -0.01476 2.19623 A32 2.27882 -0.00026 0.00000 -0.01356 -0.01357 2.26525 D1 0.48625 0.00057 0.00000 -0.01435 -0.01427 0.47198 D2 -2.77510 0.00065 0.00000 -0.00871 -0.00863 -2.78373 D3 -2.26987 -0.00069 0.00000 -0.04871 -0.04878 -2.31866 D4 0.75196 -0.00060 0.00000 -0.04307 -0.04315 0.70882 D5 -2.18890 -0.00124 0.00000 0.02443 0.02444 -2.16445 D6 1.15915 -0.00044 0.00000 0.00877 0.00885 1.16801 D7 0.53936 0.00026 0.00000 0.06408 0.06400 0.60336 D8 -2.39577 0.00106 0.00000 0.04843 0.04841 -2.34736 D9 0.52933 -0.00023 0.00000 -0.03633 -0.03639 0.49294 D10 -2.58628 -0.00078 0.00000 -0.05014 -0.05023 -2.63651 D11 -3.02297 0.00052 0.00000 -0.02109 -0.02100 -3.04397 D12 0.14461 -0.00003 0.00000 -0.03490 -0.03484 0.10977 D13 -2.54773 0.00177 0.00000 0.06078 0.06072 -2.48701 D14 0.44088 0.00041 0.00000 0.06867 0.06861 0.50949 D15 1.05281 0.00037 0.00000 0.03744 0.03750 1.09030 D16 -2.24178 -0.00098 0.00000 0.04533 0.04539 -2.19638 D17 3.08865 -0.00042 0.00000 -0.00660 -0.00657 3.08208 D18 -0.07714 0.00010 0.00000 0.00644 0.00640 -0.07073 D19 -1.38443 -0.00001 0.00000 0.00250 0.00250 -1.38193 D20 0.73517 0.00002 0.00000 0.00152 0.00152 0.73669 D21 2.83028 -0.00001 0.00000 0.00010 0.00010 2.83039 D22 -0.28141 0.00051 0.00000 0.03220 0.03220 -0.24921 D23 2.97003 0.00041 0.00000 0.02707 0.02707 2.99710 D24 2.97849 0.00030 0.00000 0.03376 0.03376 3.01225 D25 -1.25888 0.00018 0.00000 0.03193 0.03193 -1.22695 D26 0.91232 0.00067 0.00000 0.03697 0.03697 0.94929 D27 0.40250 -0.00437 0.00000 -0.13008 -0.13005 0.27245 D28 -2.57751 -0.00292 0.00000 -0.13852 -0.13849 -2.71599 D29 -2.52285 -0.00340 0.00000 -0.14524 -0.14528 -2.66812 D30 0.78033 -0.00195 0.00000 -0.15369 -0.15372 0.62661 Item Value Threshold Converged? Maximum Force 0.004375 0.000450 NO RMS Force 0.001030 0.000300 NO Maximum Displacement 0.472593 0.001800 NO RMS Displacement 0.151475 0.001200 NO Predicted change in Energy=-1.253530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807672 -0.870145 0.162479 2 6 0 0.214928 -1.392151 -0.172496 3 6 0 1.509236 -0.764702 0.202218 4 8 0 1.686369 0.392710 -0.530205 5 6 0 -1.387135 0.313681 0.961099 6 8 0 -1.305857 1.582781 0.431066 7 6 0 2.873212 1.177867 -0.232132 8 1 0 2.677499 1.756331 0.677481 9 1 0 3.743235 0.525467 -0.098225 10 1 0 2.971112 1.819441 -1.112874 11 6 0 -1.326273 1.827555 -0.990592 12 1 0 -1.383763 2.924539 -1.029651 13 1 0 -0.384683 1.470642 -1.427352 14 1 0 -2.202498 1.375693 -1.460612 15 6 0 -1.700959 -1.109539 -1.233895 16 1 0 -2.522203 -1.352788 -1.887152 17 6 0 -0.338834 -1.208680 -1.468560 18 1 0 0.219118 -1.038425 -2.374800 19 1 0 -2.558153 -1.450146 0.723920 20 1 0 -0.021970 -2.264532 0.451232 21 8 0 2.329248 -1.152112 0.997691 22 8 0 -1.197805 0.268156 2.157224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115564 0.000000 3 C 3.318822 1.486383 0.000000 4 O 3.779278 2.340688 1.381094 0.000000 5 C 1.488653 2.600290 3.182417 3.417113 0.000000 6 O 2.518095 3.395188 3.672574 3.360615 1.377737 7 C 5.124524 3.697975 2.413020 1.453931 4.507901 8 H 5.223061 4.086521 2.818922 2.073719 4.322375 9 H 5.729596 4.016432 2.597220 2.105927 5.242873 10 H 5.630025 4.335341 3.247205 2.006397 5.055986 11 C 2.973029 3.662115 4.022773 3.368493 2.470752 12 H 4.000063 4.682344 4.847416 4.010651 3.283242 13 H 3.167293 3.182732 3.352490 2.501213 2.836929 14 H 2.798947 3.894118 4.596005 4.117669 2.767196 15 C 1.420760 2.208407 3.533651 3.771727 2.634775 16 H 2.223620 3.230090 4.578626 4.753961 3.489703 17 C 2.220897 1.421301 2.530608 2.747072 3.052828 18 H 3.251767 2.230534 2.894883 2.757445 3.941632 19 H 1.102197 2.914945 4.157603 4.794259 2.130404 20 H 2.283949 1.098275 2.157798 3.307957 2.961557 21 O 4.229798 2.428437 1.206351 2.265885 3.995171 22 O 2.376273 3.190616 3.495271 3.944141 1.211872 6 7 8 9 10 6 O 0.000000 7 C 4.250695 0.000000 8 H 3.994743 1.095591 0.000000 9 H 5.185692 1.095673 1.803480 0.000000 10 H 4.553266 1.094032 1.815368 1.816605 0.000000 11 C 1.442721 4.316598 4.337941 5.309582 4.299132 12 H 1.984963 4.669982 4.557725 5.736655 4.493674 13 H 2.077223 3.482548 3.726781 4.438428 3.388498 14 H 2.103639 5.226004 5.341413 6.158793 5.204236 15 C 3.190108 5.211410 5.571128 5.796745 5.515598 16 H 3.933344 6.184966 6.578819 6.781137 6.390544 17 C 3.512260 4.188269 4.742894 4.642022 4.500197 18 H 4.131484 4.067823 4.813597 4.477494 4.163331 19 H 3.294337 6.109027 6.139683 6.654807 6.681077 20 H 4.055933 4.549635 4.848264 4.718344 5.299416 21 O 4.584179 2.690198 2.946669 2.452481 3.700892 22 O 2.172449 4.807262 4.407072 5.437567 5.520860 11 12 13 14 15 11 C 0.000000 12 H 1.099184 0.000000 13 H 1.097605 1.808354 0.000000 14 H 1.092185 1.804155 1.820597 0.000000 15 C 2.970876 4.051681 2.902989 2.545451 0.000000 16 H 3.514064 4.508534 3.571018 2.780064 1.077198 17 C 3.228345 4.285793 2.680032 3.186266 1.385743 18 H 3.538093 4.481488 2.749118 3.539482 2.234596 19 H 3.898769 4.857167 4.228824 3.589435 2.164216 20 H 4.530479 5.565425 4.196685 4.654148 2.644365 21 O 5.118058 5.875002 4.486100 5.741932 4.606990 22 O 3.515249 4.152966 3.867341 3.914689 3.694712 16 17 18 19 20 16 H 0.000000 17 C 2.227799 0.000000 18 H 2.802047 1.077761 0.000000 19 H 2.613134 3.129002 4.181485 0.000000 20 H 3.542666 2.213782 3.089971 2.677649 0.000000 21 O 5.647935 3.633766 3.979858 4.904127 2.657880 22 O 4.553951 4.008140 4.924842 2.618678 3.272232 21 22 21 O 0.000000 22 O 3.975146 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.772599 -0.935942 0.270369 2 6 0 0.264564 -1.395383 -0.068000 3 6 0 1.536365 -0.684281 0.225586 4 8 0 1.647094 0.416635 -0.600940 5 6 0 -1.390332 0.325707 0.961890 6 8 0 -1.376450 1.550074 0.330312 7 6 0 2.802986 1.273930 -0.393885 8 1 0 2.599099 1.915103 0.470781 9 1 0 3.703883 0.672745 -0.228174 10 1 0 2.854896 1.845754 -1.325137 11 6 0 -1.435340 1.677879 -1.105529 12 1 0 -1.542827 2.764588 -1.230890 13 1 0 -0.487283 1.327848 -1.533783 14 1 0 -2.299295 1.151992 -1.517710 15 6 0 -1.682261 -1.282718 -1.104456 16 1 0 -2.504221 -1.613324 -1.717185 17 6 0 -0.321849 -1.341523 -1.361566 18 1 0 0.210254 -1.221197 -2.291059 19 1 0 -2.485250 -1.500516 0.893444 20 1 0 0.079227 -2.223852 0.628777 21 8 0 2.388194 -0.970217 1.030515 22 8 0 -1.176048 0.385363 2.153174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2473560 0.7627424 0.7164701 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.9706033887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998791 -0.023311 0.029898 0.031299 Ang= -5.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138453255867 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9965 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 -0.001846722 0.005488972 -0.001647216 2 6 0.001357093 -0.005150159 -0.001765470 3 6 -0.000915102 0.000684311 -0.000050231 4 8 -0.000143687 -0.000056591 -0.000152132 5 6 -0.000063447 -0.000986153 -0.000348036 6 8 0.000076446 -0.000106199 -0.000133372 7 6 -0.000022418 -0.000055858 -0.000044332 8 1 -0.000006819 -0.000000312 -0.000002011 9 1 0.000005402 0.000008362 0.000005782 10 1 0.000008913 -0.000010371 0.000033289 11 6 0.000226422 -0.000166184 -0.000027846 12 1 0.000054331 0.000013539 -0.000018327 13 1 0.000034632 -0.000116841 0.000244472 14 1 -0.000010407 -0.000037520 0.000052649 15 6 -0.001004494 -0.006138548 0.002624454 16 1 0.000012352 0.000696605 -0.000361884 17 6 0.001550227 0.006780995 0.001647702 18 1 -0.000090177 -0.000775501 -0.000238834 19 1 0.001065023 -0.000734733 0.000087625 20 1 -0.000245593 0.000509383 -0.000062634 21 8 0.000037425 -0.000047728 0.000139989 22 8 -0.000079400 0.000200531 0.000016364 ------------------------------------------------------------------- Cartesian Forces: Max 0.006780995 RMS 0.001606941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004834139 RMS 0.000893572 Search for a saddle point. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.16098 0.00024 0.00093 0.00338 0.00730 Eigenvalues --- 0.01294 0.01368 0.01530 0.02476 0.02684 Eigenvalues --- 0.03613 0.04866 0.05369 0.05781 0.06021 Eigenvalues --- 0.06049 0.06071 0.06203 0.06959 0.09030 Eigenvalues --- 0.09149 0.10510 0.11039 0.11273 0.11487 Eigenvalues --- 0.12730 0.13898 0.14272 0.14328 0.14537 Eigenvalues --- 0.14801 0.14983 0.15139 0.17988 0.18686 Eigenvalues --- 0.21717 0.23404 0.24573 0.25733 0.25865 Eigenvalues --- 0.26103 0.26201 0.26264 0.26736 0.27322 Eigenvalues --- 0.27698 0.28451 0.29846 0.33665 0.35748 Eigenvalues --- 0.37224 0.39923 0.41314 0.46736 0.50277 Eigenvalues --- 0.61907 0.66666 0.89495 0.92530 0.93813 Eigenvectors required to have negative eigenvalues: D6 A28 A30 D5 D15 1 -0.35092 0.32082 0.31403 -0.29969 -0.29484 D16 R20 R2 R5 D8 1 -0.27238 0.22618 -0.21686 -0.20778 -0.20647 RFO step: Lambda0=3.135161115D-05 Lambda=-1.23672219D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12312562 RMS(Int)= 0.00544916 Iteration 2 RMS(Cart)= 0.00984573 RMS(Int)= 0.00029287 Iteration 3 RMS(Cart)= 0.00008718 RMS(Int)= 0.00028917 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81315 -0.00100 0.00000 -0.00598 -0.00598 2.80716 R2 2.68485 -0.00110 0.00000 -0.00024 -0.00024 2.68460 R3 2.08285 -0.00029 0.00000 0.00110 0.00110 2.08395 R4 2.80886 -0.00070 0.00000 -0.00509 -0.00509 2.80376 R5 2.68587 -0.00117 0.00000 0.00289 0.00289 2.68875 R6 2.07544 -0.00039 0.00000 -0.00470 -0.00470 2.07073 R7 2.60989 -0.00003 0.00000 0.00569 0.00569 2.61558 R8 2.27967 0.00013 0.00000 -0.00038 -0.00038 2.27930 R9 2.74753 -0.00005 0.00000 -0.00060 -0.00060 2.74693 R10 2.60354 -0.00040 0.00000 -0.00024 -0.00024 2.60331 R11 2.29011 0.00000 0.00000 0.00113 0.00113 2.29124 R12 2.72635 -0.00030 0.00000 -0.00159 -0.00159 2.72475 R13 2.07037 0.00000 0.00000 -0.00007 -0.00007 2.07029 R14 2.07052 0.00000 0.00000 0.00045 0.00045 2.07097 R15 2.06742 -0.00003 0.00000 -0.00032 -0.00032 2.06710 R16 2.07716 0.00001 0.00000 0.00027 0.00027 2.07743 R17 2.07417 -0.00003 0.00000 0.00294 0.00294 2.07711 R18 2.06393 0.00000 0.00000 -0.00069 -0.00069 2.06324 R19 2.03561 0.00005 0.00000 -0.00102 -0.00102 2.03459 R20 2.61867 0.00146 0.00000 -0.00134 -0.00134 2.61734 R21 2.03667 0.00003 0.00000 -0.00025 -0.00025 2.03642 A1 2.26535 -0.00004 0.00000 0.02177 0.02117 2.28652 A2 1.91511 0.00041 0.00000 0.00367 0.00308 1.91819 A3 2.05230 -0.00018 0.00000 -0.00693 -0.00758 2.04473 A4 2.11141 -0.00053 0.00000 0.00192 0.00151 2.11292 A5 1.96055 0.00053 0.00000 0.01302 0.01262 1.97317 A6 2.13693 0.00024 0.00000 0.00426 0.00381 2.14074 A7 1.90896 -0.00030 0.00000 0.00307 0.00306 1.91201 A8 2.24283 0.00010 0.00000 0.00218 0.00217 2.24500 A9 2.13134 0.00020 0.00000 -0.00515 -0.00517 2.12617 A10 2.03592 -0.00010 0.00000 -0.00262 -0.00262 2.03330 A11 2.14457 -0.00049 0.00000 0.01600 0.01600 2.16057 A12 2.14571 0.00042 0.00000 -0.00969 -0.00969 2.13602 A13 1.98789 0.00010 0.00000 -0.00622 -0.00622 1.98167 A14 2.13477 -0.00098 0.00000 0.00693 0.00693 2.14169 A15 1.88548 -0.00002 0.00000 0.00147 0.00147 1.88696 A16 1.93017 0.00002 0.00000 -0.00082 -0.00082 1.92936 A17 1.79742 0.00003 0.00000 0.00069 0.00069 1.79811 A18 1.93346 0.00000 0.00000 -0.00197 -0.00197 1.93148 A19 1.95491 -0.00001 0.00000 0.00233 0.00233 1.95724 A20 1.95682 -0.00001 0.00000 -0.00142 -0.00142 1.95540 A21 1.77734 0.00013 0.00000 -0.00025 -0.00025 1.77709 A22 1.90160 -0.00044 0.00000 -0.00086 -0.00086 1.90074 A23 1.94467 -0.00002 0.00000 -0.00234 -0.00234 1.94233 A24 1.93398 0.00010 0.00000 -0.00512 -0.00512 1.92886 A25 1.93440 0.00010 0.00000 0.00115 0.00115 1.93555 A26 1.96325 0.00013 0.00000 0.00655 0.00655 1.96980 A27 2.18563 -0.00008 0.00000 0.00744 0.00658 2.19221 A28 1.82587 0.00159 0.00000 -0.00518 -0.00603 1.81984 A29 2.25305 -0.00094 0.00000 0.01148 0.01065 2.26369 A30 1.81089 0.00145 0.00000 -0.00641 -0.00738 1.80351 A31 2.19623 -0.00019 0.00000 0.00365 0.00267 2.19891 A32 2.26525 -0.00090 0.00000 0.01392 0.01298 2.27823 D1 0.47198 -0.00052 0.00000 -0.08609 -0.08595 0.38604 D2 -2.78373 -0.00012 0.00000 -0.08540 -0.08526 -2.86900 D3 -2.31866 -0.00116 0.00000 -0.14611 -0.14625 -2.46490 D4 0.70882 -0.00076 0.00000 -0.14542 -0.14556 0.56325 D5 -2.16445 0.00084 0.00000 0.02820 0.02822 -2.13624 D6 1.16801 -0.00191 0.00000 -0.04235 -0.04224 1.12576 D7 0.60336 0.00162 0.00000 0.09443 0.09432 0.69769 D8 -2.34736 -0.00113 0.00000 0.02389 0.02386 -2.32350 D9 0.49294 -0.00047 0.00000 -0.21222 -0.21230 0.28063 D10 -2.63651 -0.00041 0.00000 -0.22182 -0.22191 -2.85842 D11 -3.04397 0.00023 0.00000 -0.16255 -0.16246 3.07676 D12 0.10977 0.00029 0.00000 -0.17215 -0.17206 -0.06229 D13 -2.48701 -0.00041 0.00000 0.02150 0.02163 -2.46538 D14 0.50949 0.00192 0.00000 0.09693 0.09676 0.60624 D15 1.09030 -0.00122 0.00000 -0.03516 -0.03499 1.05532 D16 -2.19638 0.00111 0.00000 0.04027 0.04014 -2.15625 D17 3.08208 0.00004 0.00000 0.00886 0.00887 3.09096 D18 -0.07073 -0.00002 0.00000 0.01778 0.01776 -0.05297 D19 -1.38193 0.00000 0.00000 0.01237 0.01237 -1.36956 D20 0.73669 -0.00001 0.00000 0.01038 0.01038 0.74708 D21 2.83039 0.00000 0.00000 0.00872 0.00872 2.83910 D22 -0.24921 -0.00031 0.00000 -0.00433 -0.00433 -0.25354 D23 2.99710 -0.00070 0.00000 -0.00459 -0.00459 2.99251 D24 3.01225 0.00012 0.00000 0.02044 0.02043 3.03268 D25 -1.22695 0.00012 0.00000 0.01415 0.01415 -1.21280 D26 0.94929 -0.00005 0.00000 0.02028 0.02028 0.96957 D27 0.27245 0.00483 0.00000 0.06181 0.06207 0.33453 D28 -2.71599 0.00228 0.00000 -0.01649 -0.01657 -2.73257 D29 -2.66812 0.00179 0.00000 -0.01176 -0.01167 -2.67979 D30 0.62661 -0.00076 0.00000 -0.09005 -0.09031 0.53630 Item Value Threshold Converged? Maximum Force 0.004834 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.353406 0.001800 NO RMS Displacement 0.124199 0.001200 NO Predicted change in Energy=-7.561175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826591 -0.907579 0.167318 2 6 0 0.198422 -1.389189 -0.201574 3 6 0 1.444745 -0.701494 0.216854 4 8 0 1.685694 0.372054 -0.622897 5 6 0 -1.429830 0.266743 0.985985 6 8 0 -1.278889 1.538619 0.478679 7 6 0 2.841494 1.195353 -0.307782 8 1 0 2.570931 1.859647 0.520315 9 1 0 3.698064 0.567966 -0.036314 10 1 0 3.013644 1.744882 -1.237791 11 6 0 -1.191934 1.808352 -0.935072 12 1 0 -1.196748 2.907483 -0.955317 13 1 0 -0.235715 1.420293 -1.313496 14 1 0 -2.054557 1.405192 -1.469317 15 6 0 -1.733632 -1.143701 -1.230465 16 1 0 -2.557444 -1.378714 -1.882612 17 6 0 -0.372152 -1.158433 -1.484397 18 1 0 0.172413 -0.971677 -2.395359 19 1 0 -2.513943 -1.550748 0.741776 20 1 0 -0.013122 -2.289351 0.386391 21 8 0 2.185526 -0.974364 1.128768 22 8 0 -1.320219 0.210310 2.192173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113931 0.000000 3 C 3.278195 1.483687 0.000000 4 O 3.820739 2.343388 1.384103 0.000000 5 C 1.485486 2.608374 3.129254 3.508003 0.000000 6 O 2.526026 3.349216 3.536218 3.370919 1.377610 7 C 5.141892 3.698238 2.413333 1.453613 4.558548 8 H 5.207720 4.087158 2.814219 2.074491 4.331314 9 H 5.721933 4.013136 2.598667 2.105254 5.237474 10 H 5.695415 4.338389 3.249952 2.006540 5.184066 11 C 2.999056 3.563057 3.818158 3.231276 2.474593 12 H 4.026377 4.579958 4.623438 3.853229 3.285801 13 H 3.184758 3.052545 3.109324 2.295113 2.836230 14 H 2.842438 3.806790 4.418870 3.971558 2.777564 15 C 1.420631 2.202660 3.520278 3.789254 2.644674 16 H 2.226730 3.228125 4.569891 4.759862 3.493979 17 C 2.215058 1.422827 2.530645 2.705421 3.041808 18 H 3.250760 2.233313 2.918130 2.690214 3.941365 19 H 1.102779 2.876271 4.082645 4.816270 2.130309 20 H 2.290405 1.095786 2.162270 3.314772 2.983319 21 O 4.126249 2.427030 1.206152 2.265172 3.825119 22 O 2.367726 3.254949 3.518280 4.121443 1.212472 6 7 8 9 10 6 O 0.000000 7 C 4.208789 0.000000 8 H 3.863406 1.095553 0.000000 9 H 5.096807 1.095912 1.802417 0.000000 10 H 4.627596 1.093862 1.816618 1.815795 0.000000 11 C 1.441877 4.127687 4.034840 5.124296 4.216937 12 H 1.984157 4.433744 4.179815 5.502463 4.377081 13 H 2.077042 3.245192 3.381295 4.222828 3.266408 14 H 2.100989 5.036319 5.055720 5.987244 5.084845 15 C 3.212913 5.220565 5.533046 5.818859 5.557031 16 H 3.965000 6.185017 6.523900 6.806597 6.419475 17 C 3.456867 4.153583 4.667914 4.652318 4.466953 18 H 4.082641 4.022187 4.719157 4.512849 4.097834 19 H 3.337479 6.109284 6.126646 6.609342 6.733059 20 H 4.032869 4.557836 4.889730 4.702748 5.298520 21 O 4.328957 2.683588 2.924103 2.454378 3.698741 22 O 2.168450 4.953780 4.544939 5.502475 5.736021 11 12 13 14 15 11 C 0.000000 12 H 1.099328 0.000000 13 H 1.099158 1.806547 0.000000 14 H 1.091821 1.804691 1.825567 0.000000 15 C 3.015843 4.095857 2.970642 2.580097 0.000000 16 H 3.594417 4.591607 3.680863 2.858993 1.076658 17 C 3.126597 4.182291 2.587982 3.066413 1.385036 18 H 3.423805 4.358464 2.656787 3.386216 2.240442 19 H 3.980336 4.948833 4.271013 3.719886 2.159701 20 H 4.463970 5.496202 4.086640 4.610939 2.624289 21 O 4.838407 5.554451 4.190638 5.512770 4.577604 22 O 3.514237 4.146888 3.863926 3.920907 3.703878 16 17 18 19 20 16 H 0.000000 17 C 2.232173 0.000000 18 H 2.807260 1.077628 0.000000 19 H 2.630380 3.114005 4.170546 0.000000 20 H 3.528627 2.215339 3.083638 2.631718 0.000000 21 O 5.632732 3.661179 4.058584 4.750473 2.667277 22 O 4.545283 4.036020 4.966940 2.574870 3.349277 21 22 21 O 0.000000 22 O 3.850263 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.844316 -0.836348 0.207216 2 6 0 0.170718 -1.417845 -0.057744 3 6 0 1.430300 -0.728567 0.315991 4 8 0 1.725291 0.240672 -0.627034 5 6 0 -1.425760 0.406005 0.905813 6 8 0 -1.221130 1.610797 0.269878 7 6 0 2.901214 1.056457 -0.372686 8 1 0 2.635558 1.813859 0.372971 9 1 0 3.730102 0.435314 -0.014706 10 1 0 3.111702 1.497431 -1.351344 11 6 0 -1.094854 1.724516 -1.161950 12 1 0 -1.062120 2.814748 -1.299229 13 1 0 -0.144395 1.268395 -1.472966 14 1 0 -1.958955 1.293572 -1.671548 15 6 0 -1.729462 -1.223794 -1.154727 16 1 0 -2.546580 -1.501500 -1.798458 17 6 0 -0.364129 -1.308251 -1.371656 18 1 0 0.205820 -1.237386 -2.283477 19 1 0 -2.565140 -1.392388 0.829593 20 1 0 -0.083644 -2.242705 0.617276 21 8 0 2.141742 -0.925111 1.269943 22 8 0 -1.343980 0.475844 2.113506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2447474 0.7708153 0.7397529 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.4444911014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998970 0.014127 0.026328 0.034152 Ang= 5.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138725819935 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9965 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 0.001989068 -0.002855666 0.000845151 2 6 -0.000930456 0.001976299 0.000814838 3 6 0.000761575 -0.000014181 -0.000030758 4 8 -0.000008869 -0.000341606 0.000126824 5 6 -0.001276462 0.001318222 0.000312741 6 8 0.000203096 -0.000208440 0.000083070 7 6 0.000064838 -0.000029626 0.000072347 8 1 -0.000000264 0.000008671 -0.000005340 9 1 -0.000008026 0.000008525 -0.000001922 10 1 -0.000028483 0.000005770 -0.000022298 11 6 0.000076392 -0.000098676 -0.000112454 12 1 -0.000198633 -0.000004325 -0.000017659 13 1 -0.000256375 0.000032771 -0.000103847 14 1 0.000165151 -0.000282383 -0.000114354 15 6 -0.000320655 0.002809084 -0.001128837 16 1 0.000181300 -0.000453400 0.000095358 17 6 0.000018228 -0.002487998 -0.000860958 18 1 -0.000249856 0.000731205 0.000205259 19 1 -0.000937412 0.000715608 -0.000050616 20 1 0.000427533 -0.000442139 -0.000037039 21 8 0.000147582 -0.000301089 -0.000182437 22 8 0.000180727 -0.000086626 0.000112933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855666 RMS 0.000796462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001732494 RMS 0.000563756 Search for a saddle point. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.16098 0.00023 0.00129 0.00385 0.00820 Eigenvalues --- 0.01294 0.01425 0.01530 0.02476 0.02692 Eigenvalues --- 0.03716 0.04865 0.05379 0.05784 0.06021 Eigenvalues --- 0.06051 0.06071 0.06215 0.07104 0.09009 Eigenvalues --- 0.09143 0.10517 0.11047 0.11278 0.11488 Eigenvalues --- 0.12737 0.13898 0.14276 0.14329 0.14537 Eigenvalues --- 0.14801 0.14983 0.15138 0.17989 0.18688 Eigenvalues --- 0.21717 0.23406 0.24577 0.25734 0.25865 Eigenvalues --- 0.26104 0.26203 0.26264 0.26736 0.27324 Eigenvalues --- 0.27698 0.28453 0.29851 0.33681 0.35749 Eigenvalues --- 0.37225 0.39924 0.41346 0.46753 0.50277 Eigenvalues --- 0.61954 0.66694 0.89525 0.92531 0.93828 Eigenvectors required to have negative eigenvalues: D6 A28 A30 D5 D15 1 -0.35148 0.31907 0.31301 -0.29917 -0.29582 D16 R20 R2 R5 D8 1 -0.27149 0.22617 -0.21686 -0.20777 -0.20703 RFO step: Lambda0=7.159454481D-08 Lambda=-3.67334983D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06523810 RMS(Int)= 0.00099262 Iteration 2 RMS(Cart)= 0.00142424 RMS(Int)= 0.00005741 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00005740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80716 0.00032 0.00000 0.00290 0.00290 2.81006 R2 2.68460 0.00070 0.00000 0.00017 0.00017 2.68478 R3 2.08395 0.00014 0.00000 -0.00110 -0.00110 2.08285 R4 2.80376 0.00046 0.00000 0.00231 0.00231 2.80608 R5 2.68875 0.00069 0.00000 -0.00166 -0.00166 2.68709 R6 2.07073 0.00026 0.00000 0.00200 0.00200 2.07273 R7 2.61558 -0.00037 0.00000 -0.00332 -0.00332 2.61225 R8 2.27930 0.00002 0.00000 0.00046 0.00046 2.27976 R9 2.74693 0.00003 0.00000 0.00040 0.00040 2.74734 R10 2.60331 -0.00042 0.00000 0.00016 0.00016 2.60347 R11 2.29124 0.00013 0.00000 -0.00076 -0.00076 2.29048 R12 2.72475 0.00026 0.00000 0.00036 0.00036 2.72512 R13 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R14 2.07097 -0.00001 0.00000 -0.00041 -0.00041 2.07057 R15 2.06710 0.00002 0.00000 0.00022 0.00022 2.06732 R16 2.07743 0.00000 0.00000 -0.00002 -0.00002 2.07741 R17 2.07711 -0.00020 0.00000 -0.00213 -0.00213 2.07498 R18 2.06324 0.00003 0.00000 0.00050 0.00050 2.06375 R19 2.03459 -0.00010 0.00000 -0.00032 -0.00032 2.03427 R20 2.61734 0.00019 0.00000 0.00212 0.00212 2.61946 R21 2.03642 -0.00017 0.00000 -0.00044 -0.00044 2.03598 A1 2.28652 -0.00147 0.00000 -0.01568 -0.01590 2.27062 A2 1.91819 0.00027 0.00000 0.00006 -0.00015 1.91804 A3 2.04473 0.00085 0.00000 0.00658 0.00634 2.05107 A4 2.11292 0.00039 0.00000 0.00160 0.00152 2.11444 A5 1.97317 -0.00059 0.00000 -0.00721 -0.00729 1.96587 A6 2.14074 -0.00010 0.00000 -0.00208 -0.00217 2.13857 A7 1.91201 0.00016 0.00000 0.00030 0.00030 1.91231 A8 2.24500 -0.00020 0.00000 -0.00293 -0.00293 2.24206 A9 2.12617 0.00004 0.00000 0.00261 0.00260 2.12877 A10 2.03330 -0.00005 0.00000 0.00029 0.00029 2.03360 A11 2.16057 -0.00173 0.00000 -0.00702 -0.00702 2.15355 A12 2.13602 0.00082 0.00000 0.00557 0.00556 2.14158 A13 1.98167 0.00090 0.00000 0.00188 0.00188 1.98355 A14 2.14169 -0.00127 0.00000 -0.00005 -0.00005 2.14164 A15 1.88696 0.00001 0.00000 0.00091 0.00091 1.88787 A16 1.92936 0.00002 0.00000 -0.00045 -0.00045 1.92891 A17 1.79811 -0.00005 0.00000 -0.00120 -0.00120 1.79691 A18 1.93148 0.00001 0.00000 0.00071 0.00071 1.93219 A19 1.95724 0.00000 0.00000 -0.00107 -0.00107 1.95616 A20 1.95540 0.00002 0.00000 0.00098 0.00098 1.95638 A21 1.77709 0.00006 0.00000 0.00065 0.00065 1.77773 A22 1.90074 0.00020 0.00000 -0.00108 -0.00108 1.89966 A23 1.94233 -0.00003 0.00000 0.00356 0.00356 1.94589 A24 1.92886 0.00009 0.00000 0.00358 0.00358 1.93243 A25 1.93555 0.00002 0.00000 -0.00143 -0.00143 1.93412 A26 1.96980 -0.00031 0.00000 -0.00463 -0.00462 1.96518 A27 2.19221 -0.00061 0.00000 0.00156 0.00144 2.19365 A28 1.81984 0.00146 0.00000 -0.00103 -0.00113 1.81871 A29 2.26369 -0.00091 0.00000 -0.00359 -0.00369 2.26001 A30 1.80351 0.00125 0.00000 0.00142 0.00131 1.80483 A31 2.19891 -0.00044 0.00000 0.00192 0.00180 2.20071 A32 2.27823 -0.00081 0.00000 -0.00516 -0.00527 2.27296 D1 0.38604 -0.00046 0.00000 0.00916 0.00922 0.39525 D2 -2.86900 -0.00048 0.00000 0.01425 0.01431 -2.85469 D3 -2.46490 0.00084 0.00000 0.04551 0.04545 -2.41945 D4 0.56325 0.00082 0.00000 0.05059 0.05054 0.61379 D5 -2.13624 0.00083 0.00000 -0.00118 -0.00118 -2.13741 D6 1.12576 0.00145 0.00000 0.02377 0.02381 1.14957 D7 0.69769 -0.00066 0.00000 -0.04085 -0.04090 0.65679 D8 -2.32350 -0.00004 0.00000 -0.01591 -0.01591 -2.33941 D9 0.28063 0.00040 0.00000 0.04986 0.04984 0.33048 D10 -2.85842 0.00072 0.00000 0.05682 0.05680 -2.80162 D11 3.07676 -0.00053 0.00000 0.02665 0.02668 3.10344 D12 -0.06229 -0.00021 0.00000 0.03362 0.03363 -0.02866 D13 -2.46538 -0.00101 0.00000 -0.02285 -0.02282 -2.48820 D14 0.60624 -0.00104 0.00000 -0.04814 -0.04818 0.55806 D15 1.05532 0.00010 0.00000 0.00353 0.00357 1.05889 D16 -2.15625 0.00006 0.00000 -0.02176 -0.02179 -2.17804 D17 3.09096 0.00015 0.00000 0.00182 0.00183 3.09278 D18 -0.05297 -0.00015 0.00000 -0.00460 -0.00461 -0.05758 D19 -1.36956 -0.00001 0.00000 0.01404 0.01404 -1.35552 D20 0.74708 0.00001 0.00000 0.01522 0.01522 0.76229 D21 2.83910 0.00001 0.00000 0.01547 0.01547 2.85457 D22 -0.25354 0.00006 0.00000 0.02034 0.02034 -0.23320 D23 2.99251 0.00007 0.00000 0.01538 0.01538 3.00790 D24 3.03268 -0.00034 0.00000 -0.03999 -0.03999 2.99270 D25 -1.21280 -0.00012 0.00000 -0.03606 -0.03606 -1.24886 D26 0.96957 -0.00039 0.00000 -0.04028 -0.04028 0.92929 D27 0.33453 -0.00021 0.00000 -0.00610 -0.00603 0.32849 D28 -2.73257 -0.00020 0.00000 0.02040 0.02039 -2.71218 D29 -2.67979 0.00041 0.00000 0.01976 0.01977 -2.66003 D30 0.53630 0.00041 0.00000 0.04626 0.04619 0.58249 Item Value Threshold Converged? Maximum Force 0.001732 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.272085 0.001800 NO RMS Displacement 0.065724 0.001200 NO Predicted change in Energy=-1.887057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813865 -0.896578 0.174030 2 6 0 0.209700 -1.382080 -0.194070 3 6 0 1.475980 -0.724690 0.217437 4 8 0 1.711245 0.372887 -0.589318 5 6 0 -1.426015 0.292187 0.978791 6 8 0 -1.310113 1.559710 0.451539 7 6 0 2.886828 1.168744 -0.275905 8 1 0 2.652843 1.797166 0.590449 9 1 0 3.744231 0.520313 -0.063898 10 1 0 3.032597 1.759489 -1.185060 11 6 0 -1.277920 1.813353 -0.967683 12 1 0 -1.340730 2.910319 -1.002561 13 1 0 -0.316235 1.466361 -1.368217 14 1 0 -2.132013 1.359387 -1.474731 15 6 0 -1.721026 -1.124238 -1.225257 16 1 0 -2.541518 -1.370181 -1.877280 17 6 0 -0.358009 -1.147195 -1.476438 18 1 0 0.186011 -0.941270 -2.383308 19 1 0 -2.515911 -1.524354 0.746630 20 1 0 -0.006785 -2.284564 0.390501 21 8 0 2.236107 -1.045027 1.097768 22 8 0 -1.289248 0.251904 2.182445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113297 0.000000 3 C 3.294618 1.484912 0.000000 4 O 3.823695 2.343238 1.382345 0.000000 5 C 1.487020 2.618079 3.167850 3.508259 0.000000 6 O 2.522723 3.373540 3.610485 3.408891 1.377695 7 C 5.154078 3.698704 2.412254 1.453827 4.576378 8 H 5.232699 4.085586 2.807829 2.075338 4.364958 9 H 5.740786 4.016086 2.602719 2.104955 5.279270 10 H 5.691222 4.338232 3.249800 2.005878 5.168602 11 C 2.989059 3.608640 3.928121 3.339643 2.474801 12 H 4.012567 4.634888 4.757682 3.990474 3.284456 13 H 3.194511 3.125515 3.244539 2.431675 2.849340 14 H 2.812296 3.826141 4.497157 4.065436 2.767150 15 C 1.420722 2.203981 3.530134 3.798194 2.636497 16 H 2.227476 3.225297 4.576547 4.773167 3.487829 17 C 2.215033 1.421947 2.532042 2.716512 3.039837 18 H 3.246764 2.233302 2.911150 2.696617 3.927308 19 H 1.102199 2.886887 4.105447 4.822149 2.131101 20 H 2.288865 1.096844 2.159109 3.312660 2.999991 21 O 4.156634 2.426680 1.206397 2.265440 3.900441 22 O 2.372333 3.250318 3.530082 4.086596 1.212069 6 7 8 9 10 6 O 0.000000 7 C 4.277423 0.000000 8 H 3.972493 1.095551 0.000000 9 H 5.185791 1.095696 1.802679 0.000000 10 H 4.645159 1.093980 1.816058 1.816311 0.000000 11 C 1.442069 4.270739 4.228349 5.264104 4.316331 12 H 1.984815 4.629618 4.441330 5.696495 4.525892 13 H 2.075577 3.397254 3.572286 4.368483 3.366622 14 H 2.103845 5.163554 5.229862 6.101208 5.188177 15 C 3.191250 5.233675 5.564361 5.824289 5.560074 16 H 3.940053 6.203023 6.565300 6.809770 6.429989 17 C 3.457013 4.163391 4.691110 4.648035 4.475479 18 H 4.065667 4.023397 4.735770 4.491861 4.102797 19 H 3.324527 6.122740 6.145966 6.635284 6.730601 20 H 4.059660 4.554386 4.875871 4.705734 5.298547 21 O 4.447241 2.685367 2.917037 2.464588 3.702838 22 O 2.169522 4.931906 4.523535 5.518516 5.682539 11 12 13 14 15 11 C 0.000000 12 H 1.099316 0.000000 13 H 1.098030 1.807846 0.000000 14 H 1.092088 1.804013 1.822042 0.000000 15 C 2.981968 4.058556 2.950437 2.529732 0.000000 16 H 3.543859 4.530972 3.641017 2.789316 1.076490 17 C 3.141642 4.201633 2.616129 3.070838 1.386158 18 H 3.425644 4.367166 2.660705 3.389952 2.238604 19 H 3.951175 4.909893 4.272649 3.660299 2.163394 20 H 4.500375 5.541376 4.154309 4.612382 2.625957 21 O 4.978435 5.731484 4.347712 5.610653 4.589294 22 O 3.515901 4.148986 3.876707 3.913017 3.700355 16 17 18 19 20 16 H 0.000000 17 C 2.231168 0.000000 18 H 2.807035 1.077392 0.000000 19 H 2.628560 3.121029 4.175749 0.000000 20 H 3.521903 2.214143 3.087980 2.645838 0.000000 21 O 5.637583 3.656011 4.041231 4.789021 2.658429 22 O 4.547604 4.026426 4.944305 2.592558 3.359977 21 22 21 O 0.000000 22 O 3.909819 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.800946 -0.906692 0.217683 2 6 0 0.227847 -1.399850 -0.109153 3 6 0 1.487273 -0.706292 0.262042 4 8 0 1.717677 0.336368 -0.615826 5 6 0 -1.425680 0.336531 0.942116 6 8 0 -1.317148 1.566601 0.331223 7 6 0 2.885783 1.160762 -0.352166 8 1 0 2.643240 1.844158 0.469038 9 1 0 3.747172 0.534850 -0.093724 10 1 0 3.031004 1.690160 -1.298443 11 6 0 -1.280705 1.724470 -1.101715 12 1 0 -1.351722 2.816077 -1.210564 13 1 0 -0.314666 1.358934 -1.474303 14 1 0 -2.129094 1.230700 -1.580340 15 6 0 -1.700277 -1.227201 -1.162749 16 1 0 -2.516021 -1.522911 -1.799887 17 6 0 -0.336043 -1.256231 -1.406587 18 1 0 0.210338 -1.107471 -2.323164 19 1 0 -2.500674 -1.500063 0.828529 20 1 0 0.015703 -2.262659 0.533982 21 8 0 2.245977 -0.960684 1.164841 22 8 0 -1.293856 0.378370 2.146268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2484228 0.7582747 0.7260233 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.3201312639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999599 -0.019085 -0.010179 -0.018294 Ang= -3.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138878708922 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9965 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 0.000067799 0.000199893 -0.000105030 2 6 -0.000101061 0.000116706 -0.000220255 3 6 -0.000054928 0.000048453 0.000025110 4 8 -0.000237086 0.000087052 0.000013447 5 6 -0.000080237 -0.000017200 -0.000069815 6 8 0.000025561 -0.000007930 0.000027888 7 6 -0.000008617 -0.000012754 -0.000005480 8 1 -0.000004385 0.000004374 -0.000002891 9 1 0.000000609 -0.000000775 0.000000823 10 1 0.000000176 0.000000355 0.000008228 11 6 0.000133781 -0.000069512 -0.000025362 12 1 -0.000004823 0.000001768 0.000018883 13 1 0.000066549 -0.000081847 0.000094460 14 1 -0.000003390 -0.000010193 0.000007474 15 6 -0.000029366 -0.000267291 0.000125863 16 1 0.000008491 0.000002631 -0.000002618 17 6 0.000129733 -0.000023035 0.000111861 18 1 0.000008488 0.000048562 0.000024852 19 1 -0.000070157 0.000060610 -0.000027162 20 1 -0.000003433 0.000004163 0.000034887 21 8 0.000089493 -0.000055932 -0.000062872 22 8 0.000066806 -0.000028098 0.000027710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267291 RMS 0.000078644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597734 RMS 0.000191690 Search for a saddle point. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.16076 -0.00025 0.00076 0.00289 0.00958 Eigenvalues --- 0.01276 0.01438 0.01537 0.02586 0.02685 Eigenvalues --- 0.03684 0.04866 0.05381 0.05808 0.06021 Eigenvalues --- 0.06052 0.06071 0.06225 0.07515 0.09030 Eigenvalues --- 0.09169 0.10517 0.11046 0.11291 0.11490 Eigenvalues --- 0.12782 0.13898 0.14288 0.14335 0.14537 Eigenvalues --- 0.14805 0.14984 0.15139 0.18002 0.18688 Eigenvalues --- 0.21718 0.23412 0.24595 0.25734 0.25865 Eigenvalues --- 0.26104 0.26205 0.26264 0.26738 0.27325 Eigenvalues --- 0.27698 0.28451 0.29855 0.33685 0.35750 Eigenvalues --- 0.37225 0.39930 0.41348 0.46754 0.50278 Eigenvalues --- 0.61990 0.66696 0.89543 0.92531 0.93839 Eigenvectors required to have negative eigenvalues: D6 A28 A30 D5 D15 1 -0.34929 0.31925 0.31323 -0.29916 -0.29640 D16 R20 R2 R5 D8 1 -0.27390 0.22650 -0.21693 -0.20784 -0.20734 RFO step: Lambda0=8.619511206D-07 Lambda=-3.99172394D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16714559 RMS(Int)= 0.04850766 Iteration 2 RMS(Cart)= 0.13716716 RMS(Int)= 0.01674500 Iteration 3 RMS(Cart)= 0.01755898 RMS(Int)= 0.00015846 Iteration 4 RMS(Cart)= 0.00021653 RMS(Int)= 0.00005300 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81006 -0.00007 0.00000 -0.00050 -0.00050 2.80956 R2 2.68478 -0.00006 0.00000 0.00242 0.00242 2.68719 R3 2.08285 0.00000 0.00000 0.00301 0.00301 2.08586 R4 2.80608 -0.00016 0.00000 0.00361 0.00361 2.80969 R5 2.68709 -0.00035 0.00000 0.00083 0.00083 2.68792 R6 2.07273 0.00002 0.00000 -0.00019 -0.00019 2.07254 R7 2.61225 0.00001 0.00000 -0.00145 -0.00145 2.61080 R8 2.27976 0.00003 0.00000 -0.00080 -0.00080 2.27896 R9 2.74734 -0.00001 0.00000 0.00060 0.00060 2.74794 R10 2.60347 -0.00018 0.00000 -0.00445 -0.00445 2.59902 R11 2.29048 0.00004 0.00000 0.00242 0.00242 2.29290 R12 2.72512 -0.00012 0.00000 0.00125 0.00125 2.72637 R13 2.07029 0.00000 0.00000 0.00107 0.00107 2.07136 R14 2.07057 0.00000 0.00000 -0.00376 -0.00376 2.06680 R15 2.06732 -0.00001 0.00000 0.00032 0.00032 2.06764 R16 2.07741 0.00000 0.00000 -0.00153 -0.00153 2.07588 R17 2.07498 0.00005 0.00000 0.00519 0.00519 2.08017 R18 2.06375 0.00000 0.00000 -0.00097 -0.00097 2.06278 R19 2.03427 -0.00001 0.00000 0.00019 0.00019 2.03446 R20 2.61946 -0.00017 0.00000 -0.00283 -0.00283 2.61663 R21 2.03598 -0.00001 0.00000 -0.00171 -0.00171 2.03427 A1 2.27062 0.00019 0.00000 0.02243 0.02244 2.29306 A2 1.91804 0.00002 0.00000 -0.01079 -0.01079 1.90725 A3 2.05107 -0.00019 0.00000 -0.01394 -0.01393 2.03714 A4 2.11444 -0.00043 0.00000 -0.01698 -0.01712 2.09732 A5 1.96587 0.00027 0.00000 0.00340 0.00326 1.96913 A6 2.13857 0.00016 0.00000 0.00346 0.00331 2.14188 A7 1.91231 -0.00034 0.00000 -0.00823 -0.00824 1.90407 A8 2.24206 0.00020 0.00000 0.00652 0.00651 2.24858 A9 2.12877 0.00014 0.00000 0.00164 0.00163 2.13040 A10 2.03360 -0.00001 0.00000 -0.00554 -0.00554 2.02806 A11 2.15355 0.00001 0.00000 0.00838 0.00838 2.16193 A12 2.14158 -0.00003 0.00000 -0.01009 -0.01009 2.13149 A13 1.98355 0.00005 0.00000 0.00223 0.00222 1.98577 A14 2.14164 -0.00042 0.00000 -0.00757 -0.00757 2.13407 A15 1.88787 -0.00001 0.00000 0.02311 0.02314 1.91101 A16 1.92891 0.00000 0.00000 -0.01568 -0.01568 1.91322 A17 1.79691 0.00001 0.00000 -0.01021 -0.01023 1.78668 A18 1.93219 0.00000 0.00000 0.00133 0.00137 1.93357 A19 1.95616 -0.00001 0.00000 -0.00531 -0.00528 1.95088 A20 1.95638 0.00000 0.00000 0.00636 0.00628 1.96266 A21 1.77773 0.00001 0.00000 0.00285 0.00284 1.78057 A22 1.89966 -0.00021 0.00000 -0.01783 -0.01784 1.88182 A23 1.94589 0.00002 0.00000 0.00669 0.00669 1.95258 A24 1.93243 0.00008 0.00000 0.00707 0.00707 1.93950 A25 1.93412 0.00003 0.00000 -0.00043 -0.00045 1.93367 A26 1.96518 0.00006 0.00000 0.00154 0.00154 1.96672 A27 2.19365 0.00000 0.00000 -0.00247 -0.00253 2.19112 A28 1.81871 -0.00005 0.00000 -0.00196 -0.00202 1.81669 A29 2.26001 0.00010 0.00000 0.00163 0.00156 2.26157 A30 1.80483 0.00005 0.00000 -0.00774 -0.00793 1.79689 A31 2.20071 -0.00004 0.00000 0.00451 0.00432 2.20503 A32 2.27296 -0.00004 0.00000 -0.00004 -0.00023 2.27273 D1 0.39525 -0.00041 0.00000 0.01230 0.01230 0.40755 D2 -2.85469 -0.00012 0.00000 0.01872 0.01870 -2.83599 D3 -2.41945 -0.00045 0.00000 0.02464 0.02465 -2.39480 D4 0.61379 -0.00016 0.00000 0.03106 0.03106 0.64485 D5 -2.13741 -0.00029 0.00000 -0.01885 -0.01884 -2.15625 D6 1.14957 -0.00060 0.00000 -0.00029 -0.00032 1.14926 D7 0.65679 -0.00021 0.00000 -0.03082 -0.03080 0.62599 D8 -2.33941 -0.00052 0.00000 -0.01226 -0.01228 -2.35169 D9 0.33048 0.00018 0.00000 0.32747 0.32744 0.65791 D10 -2.80162 0.00010 0.00000 0.33632 0.33630 -2.46532 D11 3.10344 0.00023 0.00000 0.30090 0.30092 -2.87883 D12 -0.02866 0.00014 0.00000 0.30974 0.30977 0.28111 D13 -2.48820 0.00040 0.00000 0.00568 0.00571 -2.48249 D14 0.55806 0.00008 0.00000 -0.02760 -0.02762 0.53044 D15 1.05889 0.00034 0.00000 0.03555 0.03557 1.09446 D16 -2.17804 0.00002 0.00000 0.00227 0.00224 -2.17580 D17 3.09278 -0.00005 0.00000 -0.01926 -0.01927 3.07351 D18 -0.05758 0.00003 0.00000 -0.02739 -0.02738 -0.08495 D19 -1.35552 0.00000 0.00000 0.34559 0.34560 -1.00992 D20 0.76229 0.00000 0.00000 0.35237 0.35227 1.11456 D21 2.85457 0.00000 0.00000 0.34654 0.34663 -3.08199 D22 -0.23320 -0.00019 0.00000 -0.05108 -0.05106 -0.28426 D23 3.00790 -0.00045 0.00000 -0.05623 -0.05624 2.95165 D24 2.99270 0.00003 0.00000 -0.05110 -0.05108 2.94161 D25 -1.24886 0.00004 0.00000 -0.04899 -0.04899 -1.29785 D26 0.92929 -0.00003 0.00000 -0.05520 -0.05521 0.87408 D27 0.32849 -0.00010 0.00000 -0.01711 -0.01709 0.31140 D28 -2.71218 0.00024 0.00000 0.01780 0.01776 -2.69442 D29 -2.66003 -0.00041 0.00000 0.00292 0.00297 -2.65706 D30 0.58249 -0.00007 0.00000 0.03784 0.03782 0.62031 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 1.015591 0.001800 NO RMS Displacement 0.286152 0.001200 NO Predicted change in Energy=-3.333171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805214 -0.837702 0.188042 2 6 0 0.172265 -1.428971 -0.165622 3 6 0 1.473033 -0.787491 0.161709 4 8 0 1.532352 0.450873 -0.447953 5 6 0 -1.351825 0.365935 0.933789 6 8 0 -1.187388 1.605546 0.361171 7 6 0 2.709297 1.253871 -0.157211 8 1 0 2.785533 1.412781 0.924645 9 1 0 3.601457 0.749594 -0.539243 10 1 0 2.495169 2.185129 -0.690195 11 6 0 -1.106217 1.789545 -1.067477 12 1 0 -1.193754 2.880389 -1.162967 13 1 0 -0.115286 1.440767 -1.396294 14 1 0 -1.923469 1.288102 -1.589198 15 6 0 -1.749401 -1.162919 -1.195144 16 1 0 -2.592975 -1.422998 -1.811417 17 6 0 -0.395045 -1.274442 -1.460790 18 1 0 0.145510 -1.144305 -2.382575 19 1 0 -2.542612 -1.387896 0.797865 20 1 0 -0.056349 -2.282751 0.483717 21 8 0 2.383487 -1.219068 0.824418 22 8 0 -1.192413 0.357656 2.136594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.094063 0.000000 3 C 3.278737 1.486821 0.000000 4 O 3.633767 2.337383 1.381577 0.000000 5 C 1.486756 2.598700 3.147431 3.199203 0.000000 6 O 2.526093 3.366669 3.583888 3.063484 1.375342 7 C 4.987453 3.692458 2.407742 1.454145 4.297839 8 H 5.165483 4.011659 2.673187 2.092786 4.267751 9 H 5.681597 4.079840 2.717380 2.092549 5.181893 10 H 5.329362 4.328138 3.256835 1.998334 4.554794 11 C 2.994554 3.578646 3.847668 3.022896 2.468209 12 H 4.002913 4.629393 4.724390 3.720946 3.277781 13 H 3.249215 3.135703 3.148851 2.143350 2.848434 14 H 2.773375 3.714990 4.348561 3.734446 2.746385 15 C 1.422000 2.196247 3.516543 3.732630 2.651003 16 H 2.227325 3.217954 4.563936 4.731675 3.503840 17 C 2.213134 1.422385 2.521773 2.778023 3.056186 18 H 3.241512 2.235315 2.891888 2.865429 3.939683 19 H 1.103790 2.881067 4.109815 4.640955 2.124235 20 H 2.287820 1.096743 2.162983 3.296161 2.982677 21 O 4.253896 2.431819 1.205972 2.265406 4.059157 22 O 2.366699 3.217853 3.509435 3.756717 1.213351 6 7 8 9 10 6 O 0.000000 7 C 3.946713 0.000000 8 H 4.017308 1.096118 0.000000 9 H 4.947366 1.093706 1.802364 0.000000 10 H 3.873308 1.094149 1.813433 1.818630 0.000000 11 C 1.442733 3.959000 4.388191 4.850023 3.642638 12 H 1.987023 4.346367 4.727231 5.284255 3.783524 13 H 2.065245 3.090068 3.715143 3.876394 2.804839 14 H 2.108678 4.849152 5.339442 5.649531 4.597524 15 C 3.225271 5.176695 5.629686 5.720104 5.429620 16 H 3.983452 6.165721 6.667535 6.686521 6.337581 17 C 3.498811 4.210538 4.798702 4.573620 4.573378 18 H 4.106877 4.156501 4.944301 4.350666 4.412502 19 H 3.314820 5.955976 6.020713 6.641257 6.352957 20 H 4.051311 4.535116 4.682698 4.860155 5.277334 21 O 4.576483 2.680518 2.664267 2.686755 3.727611 22 O 2.170111 4.613901 4.290241 5.504081 4.992860 11 12 13 14 15 11 C 0.000000 12 H 1.098508 0.000000 13 H 1.100778 1.813848 0.000000 14 H 1.091576 1.802647 1.824841 0.000000 15 C 3.024406 4.081436 3.080580 2.488590 0.000000 16 H 3.617227 4.571372 3.809517 2.801371 1.076592 17 C 3.169933 4.241374 2.730345 2.986502 1.384661 18 H 3.450185 4.413528 2.779094 3.290399 2.236298 19 H 3.954600 4.886976 4.325226 3.639007 2.156822 20 H 4.482413 5.537442 4.171630 4.531457 2.634203 21 O 4.980869 5.792400 4.272019 5.537266 4.600277 22 O 3.510528 4.153467 3.848978 3.909181 3.704439 16 17 18 19 20 16 H 0.000000 17 C 2.230673 0.000000 18 H 2.811261 1.076487 0.000000 19 H 2.610004 3.118723 4.171395 0.000000 20 H 3.527221 2.216418 3.090702 2.661007 0.000000 21 O 5.635103 3.597983 3.911385 4.929062 2.683337 22 O 4.551823 4.029976 4.946596 2.581121 3.315779 21 22 21 O 0.000000 22 O 4.122491 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.792612 -0.832780 0.361554 2 6 0 0.182230 -1.443818 0.027293 3 6 0 1.482437 -0.751439 0.229066 4 8 0 1.506156 0.397885 -0.537254 5 6 0 -1.335446 0.462235 0.931097 6 8 0 -1.205615 1.618724 0.198129 7 6 0 2.679203 1.244337 -0.388874 8 1 0 2.784281 1.543120 0.660489 9 1 0 3.567210 0.704289 -0.729439 10 1 0 2.436291 2.096204 -1.031119 11 6 0 -1.168348 1.616599 -1.244121 12 1 0 -1.274441 2.684825 -1.477267 13 1 0 -0.182346 1.238686 -1.555076 14 1 0 -1.992930 1.042992 -1.671414 15 6 0 -1.771981 -1.334155 -0.968966 16 1 0 -2.629104 -1.681005 -1.520406 17 6 0 -0.424370 -1.464756 -1.259089 18 1 0 0.087437 -1.449598 -2.206004 19 1 0 -2.504050 -1.307008 1.059635 20 1 0 -0.015139 -2.208489 0.788325 21 8 0 2.417794 -1.083615 0.914001 22 8 0 -1.141320 0.611838 2.119439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365555 0.8142319 0.7356590 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.1275543016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999194 0.034097 -0.020847 0.003819 Ang= 4.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.137912329192 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9965 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 0.000474657 -0.000132537 0.000612242 2 6 -0.000338428 -0.001459435 0.001853955 3 6 -0.000041329 -0.000016958 -0.000642511 4 8 0.002533933 -0.001496789 0.000972415 5 6 0.000683698 0.000566983 0.000311348 6 8 -0.001834917 0.000204786 -0.000115546 7 6 -0.000087179 0.000623490 -0.000438842 8 1 -0.000095449 0.000001680 -0.000010198 9 1 -0.000017733 -0.000153582 -0.000071935 10 1 0.000434686 0.000458922 0.000023810 11 6 -0.000092631 0.000152979 0.000030746 12 1 0.000259134 -0.000011157 -0.000044730 13 1 -0.001056352 0.000112641 -0.000886605 14 1 -0.000049386 0.000125793 0.000013125 15 6 -0.000109698 -0.000788774 -0.000788734 16 1 0.000005327 0.000919478 -0.000369836 17 6 -0.000898249 0.002895266 -0.001026586 18 1 -0.000133949 -0.001219240 -0.000253945 19 1 0.000877860 -0.000643496 0.000406054 20 1 0.000386489 -0.000450605 -0.000367613 21 8 -0.000461310 0.000132806 0.000666590 22 8 -0.000439173 0.000177752 0.000126796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002895266 RMS 0.000783300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005212173 RMS 0.001824346 Search for a saddle point. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.16071 -0.00279 0.00096 0.00345 0.00959 Eigenvalues --- 0.01368 0.01463 0.01559 0.02672 0.02704 Eigenvalues --- 0.03686 0.04866 0.05395 0.05906 0.06022 Eigenvalues --- 0.06054 0.06071 0.06231 0.07751 0.09044 Eigenvalues --- 0.09176 0.10511 0.11046 0.11300 0.11491 Eigenvalues --- 0.12834 0.13897 0.14302 0.14339 0.14538 Eigenvalues --- 0.14807 0.14982 0.15140 0.18019 0.18690 Eigenvalues --- 0.21724 0.23416 0.24622 0.25734 0.25864 Eigenvalues --- 0.26104 0.26209 0.26267 0.26740 0.27325 Eigenvalues --- 0.27698 0.28453 0.29860 0.33686 0.35752 Eigenvalues --- 0.37224 0.39936 0.41351 0.46755 0.50282 Eigenvalues --- 0.61991 0.66701 0.89556 0.92532 0.93848 Eigenvectors required to have negative eigenvalues: D6 A28 A30 D5 D15 1 -0.34867 0.31958 0.31372 -0.29845 -0.29711 D16 R20 R2 R5 D8 1 -0.27417 0.22653 -0.21693 -0.20777 -0.20666 RFO step: Lambda0=9.596231273D-05 Lambda=-4.90318642D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.38296775 RMS(Int)= 0.04110572 Iteration 2 RMS(Cart)= 0.09142527 RMS(Int)= 0.00585065 Iteration 3 RMS(Cart)= 0.00634652 RMS(Int)= 0.00016632 Iteration 4 RMS(Cart)= 0.00003649 RMS(Int)= 0.00016463 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80956 0.00002 0.00000 -0.00160 -0.00160 2.80796 R2 2.68719 0.00061 0.00000 -0.00569 -0.00569 2.68150 R3 2.08586 -0.00004 0.00000 -0.00859 -0.00859 2.07727 R4 2.80969 0.00190 0.00000 0.00390 0.00390 2.81358 R5 2.68792 0.00299 0.00000 -0.01059 -0.01059 2.67732 R6 2.07254 0.00005 0.00000 0.00333 0.00333 2.07587 R7 2.61080 -0.00060 0.00000 -0.01720 -0.01720 2.59360 R8 2.27896 -0.00003 0.00000 0.00487 0.00487 2.28383 R9 2.74794 0.00060 0.00000 0.00276 0.00276 2.75069 R10 2.59902 0.00061 0.00000 0.00722 0.00722 2.60624 R11 2.29290 0.00007 0.00000 -0.00420 -0.00420 2.28870 R12 2.72637 0.00087 0.00000 -0.00012 -0.00012 2.72625 R13 2.07136 -0.00002 0.00000 0.00037 0.00037 2.07174 R14 2.06680 0.00008 0.00000 -0.00326 -0.00326 2.06355 R15 2.06764 0.00029 0.00000 0.00157 0.00157 2.06921 R16 2.07588 -0.00003 0.00000 0.00243 0.00243 2.07831 R17 2.08017 -0.00072 0.00000 -0.01828 -0.01828 2.06189 R18 2.06278 -0.00003 0.00000 0.00288 0.00288 2.06565 R19 2.03446 -0.00001 0.00000 -0.00217 -0.00217 2.03229 R20 2.61663 0.00117 0.00000 0.01470 0.01470 2.63133 R21 2.03427 0.00000 0.00000 -0.00103 -0.00103 2.03323 A1 2.29306 -0.00277 0.00000 -0.05664 -0.05659 2.23647 A2 1.90725 0.00019 0.00000 0.02606 0.02610 1.93335 A3 2.03714 0.00222 0.00000 0.03508 0.03514 2.07228 A4 2.09732 0.00422 0.00000 0.03271 0.03260 2.12991 A5 1.96913 -0.00284 0.00000 -0.02835 -0.02851 1.94062 A6 2.14188 -0.00163 0.00000 0.00478 0.00473 2.14661 A7 1.90407 0.00403 0.00000 0.02581 0.02581 1.92987 A8 2.24858 -0.00228 0.00000 -0.02703 -0.02703 2.22154 A9 2.13040 -0.00175 0.00000 0.00122 0.00122 2.13162 A10 2.02806 0.00109 0.00000 -0.00220 -0.00220 2.02586 A11 2.16193 -0.00240 0.00000 -0.04645 -0.04658 2.11535 A12 2.13149 0.00134 0.00000 0.03814 0.03799 2.16948 A13 1.98577 0.00089 0.00000 0.00584 0.00572 1.99149 A14 2.13407 0.00078 0.00000 -0.00703 -0.00703 2.12704 A15 1.91101 -0.00022 0.00000 0.02157 0.02161 1.93262 A16 1.91322 -0.00036 0.00000 -0.01805 -0.01805 1.89518 A17 1.78668 0.00098 0.00000 -0.00575 -0.00576 1.78092 A18 1.93357 0.00004 0.00000 0.00217 0.00223 1.93580 A19 1.95088 -0.00022 0.00000 -0.00674 -0.00673 1.94415 A20 1.96266 -0.00018 0.00000 0.00649 0.00643 1.96910 A21 1.78057 -0.00008 0.00000 -0.00550 -0.00555 1.77502 A22 1.88182 0.00178 0.00000 0.03660 0.03661 1.91843 A23 1.95258 -0.00040 0.00000 -0.01541 -0.01542 1.93716 A24 1.93950 -0.00036 0.00000 -0.00649 -0.00654 1.93296 A25 1.93367 -0.00013 0.00000 0.00181 0.00174 1.93541 A26 1.96672 -0.00070 0.00000 -0.00980 -0.00976 1.95695 A27 2.19112 0.00039 0.00000 0.01094 0.01091 2.20203 A28 1.81669 0.00060 0.00000 -0.00853 -0.00858 1.80811 A29 2.26157 -0.00121 0.00000 0.00029 0.00024 2.26181 A30 1.79689 -0.00011 0.00000 0.00531 0.00457 1.80147 A31 2.20503 0.00038 0.00000 -0.00316 -0.00391 2.20111 A32 2.27273 0.00031 0.00000 0.00652 0.00580 2.27853 D1 0.40755 0.00284 0.00000 0.18762 0.18770 0.59525 D2 -2.83599 0.00073 0.00000 0.15662 0.15648 -2.67951 D3 -2.39480 0.00357 0.00000 0.16081 0.16095 -2.23385 D4 0.64485 0.00146 0.00000 0.12981 0.12973 0.77458 D5 -2.15625 0.00377 0.00000 0.03845 0.03846 -2.11779 D6 1.14926 0.00521 0.00000 0.02288 0.02283 1.17209 D7 0.62599 0.00260 0.00000 0.06377 0.06383 0.68981 D8 -2.35169 0.00404 0.00000 0.04821 0.04820 -2.30349 D9 0.65791 -0.00074 0.00000 0.09780 0.09792 0.75584 D10 -2.46532 -0.00017 0.00000 0.09796 0.09809 -2.36723 D11 -2.87883 -0.00188 0.00000 0.12084 0.12071 -2.75812 D12 0.28111 -0.00131 0.00000 0.12101 0.12088 0.40199 D13 -2.48249 -0.00472 0.00000 -0.10480 -0.10455 -2.58704 D14 0.53044 -0.00042 0.00000 -0.03912 -0.03910 0.49134 D15 1.09446 -0.00338 0.00000 -0.12353 -0.12354 0.97092 D16 -2.17580 0.00092 0.00000 -0.05784 -0.05809 -2.23389 D17 3.07351 0.00047 0.00000 0.00614 0.00614 3.07965 D18 -0.08495 -0.00006 0.00000 0.00561 0.00561 -0.07934 D19 -1.00992 0.00011 0.00000 0.34132 0.34136 -0.66856 D20 1.11456 -0.00020 0.00000 0.34628 0.34619 1.46075 D21 -3.08199 -0.00005 0.00000 0.34251 0.34257 -2.73942 D22 -0.28426 0.00157 0.00000 0.08261 0.08287 -0.20139 D23 2.95165 0.00347 0.00000 0.10925 0.10899 3.06065 D24 2.94161 0.00031 0.00000 0.12114 0.12117 3.06278 D25 -1.29785 0.00058 0.00000 0.12603 0.12611 -1.17174 D26 0.87408 0.00069 0.00000 0.12925 0.12916 1.00325 D27 0.31140 0.00318 0.00000 0.07046 0.07057 0.38197 D28 -2.69442 -0.00136 0.00000 0.00218 0.00201 -2.69241 D29 -2.65706 0.00448 0.00000 0.05268 0.05284 -2.60421 D30 0.62031 -0.00006 0.00000 -0.01560 -0.01571 0.60459 Item Value Threshold Converged? Maximum Force 0.005212 0.000450 NO RMS Force 0.001824 0.000300 NO Maximum Displacement 1.476445 0.001800 NO RMS Displacement 0.440113 0.001200 NO Predicted change in Energy=-3.918570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714957 -0.731993 0.176055 2 6 0 0.270395 -1.381843 -0.159469 3 6 0 1.619410 -0.867155 0.203886 4 8 0 1.791026 0.410576 -0.266896 5 6 0 -1.287156 0.544945 0.804019 6 8 0 -1.411917 1.745896 0.137500 7 6 0 3.042803 1.061528 0.091014 8 1 0 3.332591 0.807694 1.117416 9 1 0 3.811984 0.751165 -0.619238 10 1 0 2.783304 2.121397 -0.000203 11 6 0 -1.726207 1.807314 -1.269180 12 1 0 -1.826463 2.890923 -1.428220 13 1 0 -0.896587 1.405988 -1.853285 14 1 0 -2.666895 1.293280 -1.483041 15 6 0 -1.653051 -1.099125 -1.193221 16 1 0 -2.484883 -1.385683 -1.811703 17 6 0 -0.286773 -1.186270 -1.447327 18 1 0 0.262662 -1.072017 -2.365323 19 1 0 -2.391776 -1.286246 0.841682 20 1 0 -0.034723 -2.200669 0.506215 21 8 0 2.487881 -1.451823 0.807636 22 8 0 -0.934514 0.653762 1.957549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115775 0.000000 3 C 3.337221 1.488883 0.000000 4 O 3.713971 2.353004 1.372474 0.000000 5 C 1.485909 2.658343 3.286687 3.261918 0.000000 6 O 2.496649 3.563863 4.002673 3.493631 1.379165 7 C 5.085295 3.703924 2.399709 1.455604 4.418571 8 H 5.360461 3.975117 2.564108 2.109608 4.637813 9 H 5.777484 4.159804 2.846730 2.079524 5.298057 10 H 5.329846 4.314252 3.213681 1.995658 4.438537 11 C 2.921800 3.922831 4.529444 3.914892 2.466677 12 H 3.963793 4.925756 5.353593 4.537292 3.282888 13 H 3.059235 3.464515 3.966027 3.275780 2.820497 14 H 2.785771 4.187577 5.087791 4.704384 2.773865 15 C 1.418991 2.201867 3.565771 3.872847 2.612626 16 H 2.229636 3.212701 4.601814 4.888391 3.464661 17 C 2.209399 1.416779 2.542021 2.874123 3.011051 18 H 3.238085 2.227520 2.912657 2.989545 3.880880 19 H 1.099245 2.845803 4.083141 4.648008 2.138894 20 H 2.255926 1.098503 2.146117 3.278667 3.032437 21 O 4.310556 2.420213 1.208550 2.260255 4.270597 22 O 2.388123 3.174470 3.451239 3.526451 1.211127 6 7 8 9 10 6 O 0.000000 7 C 4.507223 0.000000 8 H 4.934655 1.096316 0.000000 9 H 5.371339 1.091981 1.802493 0.000000 10 H 4.214243 1.094981 1.810139 1.821791 0.000000 11 C 1.442671 5.014956 5.682122 5.675335 4.695172 12 H 1.983535 5.418903 6.118491 6.084825 4.886855 13 H 2.084306 4.406557 5.202784 4.911446 4.181784 14 H 2.099043 5.927226 6.556828 6.558652 5.708700 15 C 3.150097 5.326230 5.816497 5.798244 5.610375 16 H 3.841541 6.337545 6.872674 6.755636 6.582928 17 C 3.517844 4.301762 4.863496 4.608599 4.739219 18 H 4.124194 4.279579 5.008718 4.355513 4.705882 19 H 3.263416 5.967428 6.101557 6.691186 6.253180 20 H 4.196189 4.503941 4.556602 4.977662 5.184399 21 O 5.087526 2.671781 2.432060 2.939792 3.675293 22 O 2.175603 4.412400 4.351747 5.401719 4.450721 11 12 13 14 15 11 C 0.000000 12 H 1.099797 0.000000 13 H 1.091106 1.802882 0.000000 14 H 1.093097 1.806044 1.812119 0.000000 15 C 2.908352 4.000722 2.698799 2.614474 0.000000 16 H 3.326432 4.343953 3.212139 2.705178 1.075444 17 C 3.326448 4.358269 2.693785 3.437212 1.392437 18 H 3.667108 4.576844 2.783263 3.867215 2.246000 19 H 3.803792 4.787565 4.092257 3.483387 2.172915 20 H 4.698626 5.733820 4.395228 4.805534 2.592388 21 O 5.717838 6.517059 5.167418 6.273317 4.612499 22 O 3.516993 4.154984 3.884551 3.904841 3.676447 16 17 18 19 20 16 H 0.000000 17 C 2.237013 0.000000 18 H 2.820263 1.075941 0.000000 19 H 2.656879 3.111366 4.168551 0.000000 20 H 3.469904 2.215596 3.099682 2.550375 0.000000 21 O 5.620827 3.585258 3.894037 4.882585 2.648614 22 O 4.557438 3.924088 4.806118 2.670657 3.326225 21 22 21 O 0.000000 22 O 4.179543 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.538078 -0.985563 0.651933 2 6 0 0.470622 -1.355266 0.099714 3 6 0 1.728690 -0.559246 0.119460 4 8 0 1.578274 0.598473 -0.602167 5 6 0 -1.287840 0.448881 0.948035 6 8 0 -1.737828 1.441849 0.103274 7 6 0 2.714345 1.508464 -0.595846 8 1 0 3.187505 1.531632 0.392837 9 1 0 3.423931 1.184612 -1.360064 10 1 0 2.240908 2.466506 -0.834587 11 6 0 -2.249387 1.147985 -1.213255 12 1 0 -2.582320 2.140654 -1.549880 13 1 0 -1.445772 0.773536 -1.849260 14 1 0 -3.090609 0.452007 -1.160126 15 6 0 -1.594846 -1.621907 -0.615102 16 1 0 -2.431183 -2.167517 -1.014387 17 6 0 -0.286698 -1.534634 -1.084159 18 1 0 0.097176 -1.530428 -2.089282 19 1 0 -1.993717 -1.488439 1.516716 20 1 0 0.427922 -2.051486 0.948338 21 8 0 2.770325 -0.849529 0.659204 22 8 0 -0.807607 0.858786 1.981565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3154672 0.7268644 0.6486236 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.5924658411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994041 0.049952 -0.059877 -0.076174 Ang= 12.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.137602574483 A.U. after 17 cycles NFock= 16 Conv=0.21D-08 -V/T= 0.9965 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 -0.000757644 -0.001503182 0.000610176 2 6 0.001806117 0.001427283 -0.000620905 3 6 -0.000467003 -0.001786545 -0.001708650 4 8 0.000081963 0.000042292 0.000056886 5 6 0.000104230 -0.000361134 0.001538913 6 8 0.001009847 0.000391184 -0.000206683 7 6 -0.001010459 0.001793337 -0.000017292 8 1 0.000011415 -0.000294118 0.000207485 9 1 -0.000135141 -0.000165402 -0.000496052 10 1 0.000920007 0.000933279 -0.000289354 11 6 -0.001547104 0.001201329 0.000503631 12 1 -0.000100229 0.000011518 -0.000089553 13 1 0.001420785 -0.000174086 -0.000642014 14 1 -0.000095521 0.000296697 0.000118348 15 6 0.001298870 -0.000123822 0.000157064 16 1 0.000242213 -0.000418367 -0.000036433 17 6 -0.000118157 -0.002102944 0.001883676 18 1 -0.000521894 0.000807259 -0.000389198 19 1 -0.002261412 0.001284900 -0.000776728 20 1 0.000012182 -0.000584046 -0.000516331 21 8 -0.000118956 -0.000403024 0.001415162 22 8 0.000225893 -0.000272406 -0.000702149 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261412 RMS 0.000903640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004495284 RMS 0.001565289 Search for a saddle point. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.16004 0.00034 0.00195 0.00342 0.00989 Eigenvalues --- 0.01351 0.01459 0.01549 0.02678 0.02765 Eigenvalues --- 0.03708 0.04870 0.05403 0.06020 0.06043 Eigenvalues --- 0.06070 0.06103 0.06248 0.07992 0.09027 Eigenvalues --- 0.09166 0.10517 0.11046 0.11315 0.11491 Eigenvalues --- 0.12890 0.13898 0.14299 0.14360 0.14540 Eigenvalues --- 0.14808 0.14988 0.15146 0.18065 0.18710 Eigenvalues --- 0.21735 0.23432 0.24630 0.25740 0.25864 Eigenvalues --- 0.26104 0.26224 0.26266 0.26741 0.27326 Eigenvalues --- 0.27699 0.28453 0.29873 0.33688 0.35763 Eigenvalues --- 0.37226 0.39962 0.41355 0.46770 0.50308 Eigenvalues --- 0.62040 0.66788 0.89595 0.92538 0.93863 Eigenvectors required to have negative eigenvalues: D6 A28 A30 D15 D5 1 -0.34727 0.31734 0.31170 -0.30600 -0.29570 D16 R20 R2 R5 D8 1 -0.27717 0.22692 -0.21680 -0.20780 -0.20294 RFO step: Lambda0=2.500630182D-04 Lambda=-1.47815090D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12848332 RMS(Int)= 0.00365082 Iteration 2 RMS(Cart)= 0.00662268 RMS(Int)= 0.00005601 Iteration 3 RMS(Cart)= 0.00002918 RMS(Int)= 0.00005497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80796 0.00145 0.00000 0.00344 0.00344 2.81140 R2 2.68150 0.00066 0.00000 0.00682 0.00682 2.68832 R3 2.07727 0.00027 0.00000 0.00290 0.00290 2.08017 R4 2.81358 -0.00081 0.00000 -0.00186 -0.00186 2.81172 R5 2.67732 -0.00149 0.00000 0.00833 0.00833 2.68565 R6 2.07587 0.00012 0.00000 -0.00108 -0.00108 2.07479 R7 2.59360 0.00232 0.00000 0.00879 0.00879 2.60239 R8 2.28383 0.00082 0.00000 -0.00217 -0.00217 2.28166 R9 2.75069 0.00068 0.00000 -0.00254 -0.00254 2.74815 R10 2.60624 0.00159 0.00000 -0.00004 -0.00004 2.60620 R11 2.28870 -0.00063 0.00000 -0.00030 -0.00030 2.28839 R12 2.72625 0.00023 0.00000 0.00070 0.00070 2.72695 R13 2.07174 0.00027 0.00000 0.00074 0.00074 2.07248 R14 2.06355 0.00027 0.00000 0.00133 0.00133 2.06487 R15 2.06921 0.00071 0.00000 0.00092 0.00092 2.07014 R16 2.07831 0.00003 0.00000 -0.00069 -0.00069 2.07762 R17 2.06189 0.00149 0.00000 0.00760 0.00760 2.06949 R18 2.06565 -0.00008 0.00000 -0.00118 -0.00118 2.06447 R19 2.03229 -0.00005 0.00000 0.00024 0.00024 2.03254 R20 2.63133 0.00056 0.00000 -0.01244 -0.01244 2.61889 R21 2.03323 0.00015 0.00000 0.00108 0.00108 2.03431 A1 2.23647 0.00306 0.00000 0.01690 0.01682 2.25328 A2 1.93335 -0.00102 0.00000 -0.01000 -0.01010 1.92325 A3 2.07228 -0.00191 0.00000 -0.01421 -0.01429 2.05798 A4 2.12991 -0.00215 0.00000 -0.01068 -0.01076 2.11916 A5 1.94062 0.00162 0.00000 0.01571 0.01560 1.95622 A6 2.14661 0.00058 0.00000 -0.01242 -0.01246 2.13415 A7 1.92987 -0.00269 0.00000 -0.01397 -0.01399 1.91588 A8 2.22154 0.00078 0.00000 0.01166 0.01165 2.23319 A9 2.13162 0.00193 0.00000 0.00249 0.00247 2.13409 A10 2.02586 0.00392 0.00000 0.00976 0.00976 2.03562 A11 2.11535 0.00389 0.00000 0.01237 0.01232 2.12767 A12 2.16948 -0.00206 0.00000 -0.00878 -0.00883 2.16065 A13 1.99149 -0.00176 0.00000 -0.00161 -0.00166 1.98983 A14 2.12704 0.00364 0.00000 0.00251 0.00251 2.12955 A15 1.93262 -0.00028 0.00000 0.00410 0.00408 1.93670 A16 1.89518 -0.00103 0.00000 -0.00935 -0.00935 1.88583 A17 1.78092 0.00183 0.00000 0.00882 0.00880 1.78971 A18 1.93580 0.00014 0.00000 -0.00092 -0.00093 1.93487 A19 1.94415 0.00003 0.00000 0.00470 0.00466 1.94881 A20 1.96910 -0.00062 0.00000 -0.00687 -0.00687 1.96223 A21 1.77502 0.00005 0.00000 0.00204 0.00204 1.77706 A22 1.91843 -0.00024 0.00000 -0.00586 -0.00586 1.91257 A23 1.93716 0.00005 0.00000 0.00028 0.00027 1.93744 A24 1.93296 -0.00016 0.00000 -0.00015 -0.00015 1.93282 A25 1.93541 -0.00021 0.00000 0.00027 0.00026 1.93568 A26 1.95695 0.00046 0.00000 0.00316 0.00316 1.96011 A27 2.20203 -0.00201 0.00000 -0.00298 -0.00299 2.19904 A28 1.80811 0.00398 0.00000 0.00274 0.00274 1.81085 A29 2.26181 -0.00181 0.00000 0.00092 0.00091 2.26273 A30 1.80147 0.00450 0.00000 -0.00266 -0.00282 1.79865 A31 2.20111 -0.00156 0.00000 0.00760 0.00743 2.20855 A32 2.27853 -0.00307 0.00000 -0.00688 -0.00702 2.27152 D1 0.59525 -0.00002 0.00000 -0.02265 -0.02266 0.57259 D2 -2.67951 0.00049 0.00000 -0.00360 -0.00363 -2.68314 D3 -2.23385 -0.00001 0.00000 0.00785 0.00788 -2.22597 D4 0.77458 0.00050 0.00000 0.02690 0.02690 0.80148 D5 -2.11779 -0.00181 0.00000 -0.00665 -0.00668 -2.12448 D6 1.17209 -0.00277 0.00000 -0.01125 -0.01127 1.16082 D7 0.68981 -0.00160 0.00000 -0.03802 -0.03800 0.65182 D8 -2.30349 -0.00255 0.00000 -0.04262 -0.04259 -2.34607 D9 0.75584 -0.00024 0.00000 -0.12868 -0.12858 0.62726 D10 -2.36723 -0.00094 0.00000 -0.14014 -0.14008 -2.50731 D11 -2.75812 0.00012 0.00000 -0.15077 -0.15083 -2.90896 D12 0.40199 -0.00058 0.00000 -0.16223 -0.16233 0.23967 D13 -2.58704 0.00218 0.00000 0.06496 0.06513 -2.52191 D14 0.49134 -0.00005 0.00000 0.03496 0.03496 0.52630 D15 0.97092 0.00165 0.00000 0.08372 0.08372 1.05463 D16 -2.23389 -0.00057 0.00000 0.05372 0.05355 -2.18035 D17 3.07965 -0.00012 0.00000 0.01683 0.01685 3.09650 D18 -0.07934 0.00053 0.00000 0.02773 0.02770 -0.05165 D19 -0.66856 0.00041 0.00000 0.06856 0.06860 -0.59996 D20 1.46075 -0.00027 0.00000 0.06387 0.06388 1.52463 D21 -2.73942 -0.00049 0.00000 0.05644 0.05640 -2.68302 D22 -0.20139 0.00033 0.00000 0.02789 0.02792 -0.17347 D23 3.06065 -0.00006 0.00000 0.01131 0.01127 3.07192 D24 3.06278 -0.00012 0.00000 -0.02019 -0.02019 3.04259 D25 -1.17174 -0.00038 0.00000 -0.02177 -0.02178 -1.19352 D26 1.00325 0.00008 0.00000 -0.02173 -0.02173 0.98152 D27 0.38197 -0.00158 0.00000 -0.03062 -0.03053 0.35144 D28 -2.69241 0.00068 0.00000 0.00052 0.00043 -2.69198 D29 -2.60421 -0.00258 0.00000 -0.03498 -0.03490 -2.63911 D30 0.60459 -0.00032 0.00000 -0.00385 -0.00394 0.60066 Item Value Threshold Converged? Maximum Force 0.004495 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.350392 0.001800 NO RMS Displacement 0.126966 0.001200 NO Predicted change in Energy=-7.053644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731226 -0.768182 0.157717 2 6 0 0.246508 -1.416114 -0.134009 3 6 0 1.560985 -0.841806 0.261168 4 8 0 1.736885 0.381092 -0.347152 5 6 0 -1.288400 0.478325 0.838500 6 8 0 -1.323962 1.704829 0.208850 7 6 0 2.954376 1.104507 -0.016609 8 1 0 3.244267 0.928868 1.026407 9 1 0 3.740536 0.774204 -0.699845 10 1 0 2.664767 2.147395 -0.185623 11 6 0 -1.589216 1.832087 -1.203881 12 1 0 -1.644272 2.923412 -1.325232 13 1 0 -0.749421 1.420370 -1.773564 14 1 0 -2.539428 1.362067 -1.467839 15 6 0 -1.642181 -1.119387 -1.217968 16 1 0 -2.466478 -1.375802 -1.859560 17 6 0 -0.279174 -1.232570 -1.441578 18 1 0 0.287245 -1.116340 -2.349618 19 1 0 -2.470403 -1.297887 0.777998 20 1 0 -0.039413 -2.266539 0.498830 21 8 0 2.393004 -1.324494 0.990945 22 8 0 -0.978843 0.533609 2.007927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.101512 0.000000 3 C 3.294659 1.487900 0.000000 4 O 3.688295 2.344484 1.377125 0.000000 5 C 1.487730 2.624998 3.192969 3.250781 0.000000 6 O 2.506843 3.510586 3.848507 3.380859 1.379144 7 C 5.048983 3.701333 2.409738 1.454260 4.373153 8 H 5.328239 3.978953 2.560140 2.111616 4.558877 9 H 5.749308 4.162439 2.878450 2.072087 5.267280 10 H 5.286135 4.306883 3.217651 2.001720 4.411593 11 C 2.938624 3.881407 4.384043 3.728582 2.468700 12 H 3.979267 4.881142 5.192996 4.341919 3.284332 13 H 3.079536 3.424274 3.820412 3.049011 2.828573 14 H 2.798853 4.154375 4.965874 4.528256 2.768623 15 C 1.422598 2.197762 3.539091 3.798400 2.628099 16 H 2.231413 3.215500 4.582913 4.800241 3.479250 17 C 2.209493 1.421185 2.537366 2.804669 3.023980 18 H 3.237618 2.236167 2.917873 2.890264 3.897398 19 H 1.100781 2.868334 4.089891 4.667570 2.134414 20 H 2.285534 1.097934 2.155834 3.298617 3.034736 21 O 4.244176 2.425152 1.207401 2.264954 4.101966 22 O 2.384117 3.144964 3.375450 3.597894 1.210966 6 7 8 9 10 6 O 0.000000 7 C 4.326130 0.000000 8 H 4.705234 1.096708 0.000000 9 H 5.228855 1.092684 1.802817 0.000000 10 H 4.032547 1.095470 1.813738 1.818614 0.000000 11 C 1.443039 4.752181 5.399310 5.457053 4.385504 12 H 1.985182 5.115513 5.779811 5.831497 4.524238 13 H 2.083501 4.111542 4.902138 4.661557 3.834945 14 H 2.099078 5.688083 6.313481 6.354002 5.417053 15 C 3.180136 5.245694 5.754124 5.729553 5.503399 16 H 3.882518 6.239716 6.800949 6.670418 6.445514 17 C 3.527578 4.236546 4.814292 4.553612 4.654931 18 H 4.135304 4.181947 4.931977 4.268620 4.581206 19 H 3.264132 5.985911 6.138208 6.712179 6.258475 20 H 4.184008 4.537886 4.612106 4.997095 5.221483 21 O 4.858426 2.688931 2.409055 3.013162 3.675892 22 O 2.174291 4.460368 4.353650 5.446324 4.548831 11 12 13 14 15 11 C 0.000000 12 H 1.099431 0.000000 13 H 1.095128 1.805795 0.000000 14 H 1.092472 1.805392 1.816863 0.000000 15 C 2.951982 4.044223 2.748831 2.650490 0.000000 16 H 3.389697 4.409622 3.282415 2.766711 1.075571 17 C 3.341382 4.375982 2.714671 3.441159 1.385857 18 H 3.677912 4.593443 2.800252 3.861361 2.236811 19 H 3.808027 4.788051 4.106235 3.481939 2.168339 20 H 4.701047 5.730477 4.388756 4.825416 2.613851 21 O 5.535281 6.301506 5.005160 6.131240 4.604789 22 O 3.517713 4.154985 3.890842 3.899066 3.684944 16 17 18 19 20 16 H 0.000000 17 C 2.231484 0.000000 18 H 2.808998 1.076511 0.000000 19 H 2.638711 3.119658 4.173675 0.000000 20 H 3.499437 2.211732 3.089226 2.631717 0.000000 21 O 5.634055 3.614714 3.954353 4.868140 2.654483 22 O 4.562495 3.938021 4.828406 2.663054 3.316735 21 22 21 O 0.000000 22 O 3.981978 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.586267 -1.004639 0.532476 2 6 0 0.413533 -1.398470 0.020567 3 6 0 1.658628 -0.592396 0.138154 4 8 0 1.551975 0.544531 -0.631583 5 6 0 -1.264146 0.375984 0.983542 6 8 0 -1.580996 1.483253 0.224862 7 6 0 2.669528 1.473683 -0.580340 8 1 0 3.120211 1.490637 0.419342 9 1 0 3.400713 1.165569 -1.331600 10 1 0 2.195257 2.430044 -0.826297 11 6 0 -2.048978 1.370084 -1.135486 12 1 0 -2.295382 2.414107 -1.376424 13 1 0 -1.237072 1.005944 -1.773855 14 1 0 -2.937277 0.736717 -1.192642 15 6 0 -1.625527 -1.530713 -0.788693 16 1 0 -2.475496 -1.990326 -1.261094 17 6 0 -0.304205 -1.478772 -1.203431 18 1 0 0.110007 -1.412639 -2.194860 19 1 0 -2.140867 -1.541192 1.317490 20 1 0 0.355657 -2.182752 0.786734 21 8 0 2.647365 -0.843218 0.784147 22 8 0 -0.814737 0.639848 2.076633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2789741 0.7539672 0.6826080 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.4825726703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999239 -0.035264 0.007419 0.014910 Ang= -4.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138394388482 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9965 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 0.001630598 -0.000949333 0.000848294 2 6 -0.001188881 0.000219849 0.001350192 3 6 -0.000437570 0.000460735 -0.000365997 4 8 0.000132724 -0.001039392 0.000291756 5 6 -0.000290999 0.000306568 -0.000505211 6 8 0.000211278 -0.000023330 0.000005600 7 6 -0.000322909 0.000781618 -0.000504015 8 1 -0.000284345 -0.000049479 0.000188957 9 1 0.000035120 -0.000124047 -0.000243133 10 1 0.000480725 0.000314509 0.000140746 11 6 0.000099642 -0.000205330 0.000029776 12 1 -0.000031459 -0.000002764 0.000013474 13 1 -0.000033593 0.000167234 0.000194576 14 1 0.000014630 -0.000027804 -0.000025108 15 6 -0.000125297 0.000491452 -0.000496980 16 1 -0.000049795 0.000235427 -0.000091519 17 6 -0.000356492 0.000161656 -0.001365663 18 1 0.000143223 -0.000276340 0.000077512 19 1 0.000222320 -0.000151756 0.000035514 20 1 0.000149442 -0.000138658 -0.000109087 21 8 -0.000030901 -0.000169169 0.000473491 22 8 0.000032537 0.000018354 0.000056825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630598 RMS 0.000468364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003730225 RMS 0.000774463 Search for a saddle point. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16374 0.00120 0.00177 0.00345 0.00984 Eigenvalues --- 0.01364 0.01470 0.01570 0.02678 0.02773 Eigenvalues --- 0.03730 0.04875 0.05404 0.06020 0.06048 Eigenvalues --- 0.06070 0.06118 0.06246 0.08016 0.09037 Eigenvalues --- 0.09170 0.10515 0.11043 0.11309 0.11490 Eigenvalues --- 0.12874 0.13897 0.14292 0.14345 0.14539 Eigenvalues --- 0.14808 0.14981 0.15148 0.18051 0.18701 Eigenvalues --- 0.21723 0.23443 0.24621 0.25742 0.25863 Eigenvalues --- 0.26104 0.26218 0.26266 0.26742 0.27326 Eigenvalues --- 0.27699 0.28458 0.29874 0.33688 0.35763 Eigenvalues --- 0.37226 0.39959 0.41350 0.46781 0.50304 Eigenvalues --- 0.62039 0.66787 0.89599 0.92535 0.93864 Eigenvectors required to have negative eigenvalues: D6 A28 D15 A30 D5 1 -0.34121 0.31616 -0.31406 0.31304 -0.29022 D16 R20 R2 R5 D8 1 -0.28171 0.22748 -0.21642 -0.20848 -0.19388 RFO step: Lambda0=1.031895928D-04 Lambda=-3.25275395D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14080095 RMS(Int)= 0.00788051 Iteration 2 RMS(Cart)= 0.01105771 RMS(Int)= 0.00006013 Iteration 3 RMS(Cart)= 0.00009577 RMS(Int)= 0.00003517 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81140 0.00009 0.00000 -0.00046 -0.00046 2.81094 R2 2.68832 0.00030 0.00000 -0.00613 -0.00613 2.68219 R3 2.08017 -0.00006 0.00000 -0.00001 -0.00001 2.08016 R4 2.81172 -0.00031 0.00000 -0.00280 -0.00280 2.80893 R5 2.68565 0.00055 0.00000 -0.00300 -0.00300 2.68265 R6 2.07479 0.00001 0.00000 -0.00121 -0.00121 2.07359 R7 2.60239 -0.00004 0.00000 0.00335 0.00335 2.60574 R8 2.28166 0.00033 0.00000 -0.00078 -0.00078 2.28088 R9 2.74815 0.00029 0.00000 -0.00049 -0.00049 2.74767 R10 2.60620 -0.00019 0.00000 -0.00075 -0.00075 2.60545 R11 2.28839 0.00006 0.00000 0.00073 0.00073 2.28912 R12 2.72695 -0.00022 0.00000 -0.00143 -0.00143 2.72552 R13 2.07248 0.00011 0.00000 0.00060 0.00060 2.07308 R14 2.06487 0.00021 0.00000 0.00166 0.00166 2.06654 R15 2.07014 0.00015 0.00000 -0.00092 -0.00092 2.06922 R16 2.07762 0.00000 0.00000 0.00019 0.00019 2.07781 R17 2.06949 -0.00019 0.00000 0.00076 0.00076 2.07025 R18 2.06447 0.00001 0.00000 -0.00018 -0.00018 2.06429 R19 2.03254 0.00004 0.00000 0.00126 0.00126 2.03380 R20 2.61889 -0.00165 0.00000 0.00618 0.00618 2.62507 R21 2.03431 -0.00002 0.00000 0.00090 0.00090 2.03521 A1 2.25328 -0.00023 0.00000 0.00142 0.00140 2.25469 A2 1.92325 0.00014 0.00000 0.00055 0.00053 1.92379 A3 2.05798 0.00008 0.00000 0.00129 0.00127 2.05926 A4 2.11916 -0.00035 0.00000 -0.00188 -0.00205 2.11711 A5 1.95622 0.00021 0.00000 0.00407 0.00388 1.96010 A6 2.13415 0.00024 0.00000 0.01020 0.01004 2.14418 A7 1.91588 -0.00068 0.00000 -0.00407 -0.00407 1.91181 A8 2.23319 0.00009 0.00000 0.00477 0.00477 2.23795 A9 2.13409 0.00059 0.00000 -0.00068 -0.00068 2.13341 A10 2.03562 0.00121 0.00000 0.00238 0.00238 2.03800 A11 2.12767 0.00030 0.00000 0.00797 0.00797 2.13564 A12 2.16065 -0.00014 0.00000 -0.00527 -0.00527 2.15538 A13 1.98983 -0.00015 0.00000 -0.00286 -0.00286 1.98698 A14 2.12955 -0.00012 0.00000 0.00484 0.00484 2.13439 A15 1.93670 -0.00055 0.00000 -0.00880 -0.00879 1.92791 A16 1.88583 -0.00028 0.00000 0.00211 0.00211 1.88793 A17 1.78971 0.00101 0.00000 0.00808 0.00808 1.79780 A18 1.93487 0.00022 0.00000 0.00210 0.00210 1.93697 A19 1.94881 -0.00022 0.00000 -0.00165 -0.00164 1.94717 A20 1.96223 -0.00016 0.00000 -0.00171 -0.00172 1.96051 A21 1.77706 -0.00001 0.00000 0.00022 0.00022 1.77727 A22 1.91257 -0.00018 0.00000 -0.00509 -0.00509 1.90748 A23 1.93744 0.00009 0.00000 0.00449 0.00449 1.94193 A24 1.93282 -0.00001 0.00000 -0.00063 -0.00063 1.93218 A25 1.93568 0.00001 0.00000 -0.00144 -0.00144 1.93424 A26 1.96011 0.00009 0.00000 0.00219 0.00219 1.96230 A27 2.19904 0.00156 0.00000 -0.00157 -0.00157 2.19747 A28 1.81085 -0.00336 0.00000 0.00801 0.00801 1.81886 A29 2.26273 0.00170 0.00000 -0.00584 -0.00584 2.25689 A30 1.79865 -0.00373 0.00000 0.00622 0.00621 1.80486 A31 2.20855 0.00160 0.00000 -0.00630 -0.00631 2.20223 A32 2.27152 0.00205 0.00000 0.00073 0.00072 2.27224 D1 0.57259 -0.00015 0.00000 -0.05558 -0.05558 0.51701 D2 -2.68314 -0.00010 0.00000 -0.05751 -0.05751 -2.74065 D3 -2.22597 -0.00016 0.00000 -0.06694 -0.06694 -2.29291 D4 0.80148 -0.00010 0.00000 -0.06887 -0.06887 0.73262 D5 -2.12448 -0.00019 0.00000 -0.01316 -0.01316 -2.13764 D6 1.16082 0.00039 0.00000 -0.01691 -0.01692 1.14390 D7 0.65182 -0.00018 0.00000 -0.00118 -0.00118 0.65064 D8 -2.34607 0.00040 0.00000 -0.00493 -0.00493 -2.35101 D9 0.62726 -0.00048 0.00000 -0.16384 -0.16382 0.46344 D10 -2.50731 -0.00045 0.00000 -0.16718 -0.16716 -2.67447 D11 -2.90896 -0.00015 0.00000 -0.12979 -0.12981 -3.03877 D12 0.23967 -0.00013 0.00000 -0.13313 -0.13316 0.10651 D13 -2.52191 0.00080 0.00000 0.00500 0.00505 -2.51686 D14 0.52630 0.00009 0.00000 0.01185 0.01189 0.53818 D15 1.05463 0.00047 0.00000 -0.03076 -0.03080 1.02384 D16 -2.18035 -0.00024 0.00000 -0.02390 -0.02396 -2.20431 D17 3.09650 -0.00001 0.00000 0.00465 0.00466 3.10116 D18 -0.05165 -0.00003 0.00000 0.00780 0.00779 -0.04385 D19 -0.59996 0.00004 0.00000 -0.06772 -0.06773 -0.66770 D20 1.52463 -0.00021 0.00000 -0.06920 -0.06921 1.45543 D21 -2.68302 -0.00002 0.00000 -0.06622 -0.06620 -2.74922 D22 -0.17347 -0.00022 0.00000 -0.03468 -0.03468 -0.20815 D23 3.07192 -0.00026 0.00000 -0.03269 -0.03269 3.03923 D24 3.04259 -0.00009 0.00000 -0.02248 -0.02248 3.02011 D25 -1.19352 -0.00018 0.00000 -0.02522 -0.02521 -1.21873 D26 0.98152 -0.00013 0.00000 -0.02292 -0.02292 0.95859 D27 0.35144 -0.00132 0.00000 -0.00898 -0.00897 0.34247 D28 -2.69198 -0.00051 0.00000 -0.01567 -0.01568 -2.70766 D29 -2.63911 -0.00067 0.00000 -0.01348 -0.01347 -2.65258 D30 0.60066 0.00014 0.00000 -0.02017 -0.02018 0.58048 Item Value Threshold Converged? Maximum Force 0.003730 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.603380 0.001800 NO RMS Displacement 0.145830 0.001200 NO Predicted change in Energy=-1.315037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.787231 -0.823232 0.155290 2 6 0 0.234009 -1.391815 -0.134411 3 6 0 1.524520 -0.782832 0.281724 4 8 0 1.752928 0.361147 -0.453465 5 6 0 -1.378569 0.402518 0.892278 6 8 0 -1.351968 1.646436 0.298224 7 6 0 2.955030 1.114806 -0.135542 8 1 0 3.132656 1.114667 0.947007 9 1 0 3.793845 0.660261 -0.670013 10 1 0 2.721357 2.118772 -0.504918 11 6 0 -1.471270 1.821709 -1.128387 12 1 0 -1.539294 2.915614 -1.216195 13 1 0 -0.563462 1.449687 -1.615899 14 1 0 -2.375875 1.344340 -1.511911 15 6 0 -1.661900 -1.122471 -1.226488 16 1 0 -2.467778 -1.377474 -1.892691 17 6 0 -0.290598 -1.189580 -1.437921 18 1 0 0.282173 -1.038235 -2.337327 19 1 0 -2.524506 -1.392125 0.742220 20 1 0 -0.043762 -2.248284 0.492773 21 8 0 2.300076 -1.175597 1.119025 22 8 0 -1.154224 0.423335 2.082492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119581 0.000000 3 C 3.314409 1.486421 0.000000 4 O 3.782335 2.341321 1.378899 0.000000 5 C 1.487488 2.621857 3.194646 3.408667 0.000000 6 O 2.511801 3.454485 3.765076 3.443455 1.378745 7 C 5.131238 3.699608 2.412778 1.454003 4.510416 8 H 5.346733 3.981717 2.574725 2.105412 4.567418 9 H 5.833548 4.143708 2.852746 2.074055 5.409349 10 H 5.423894 4.318379 3.235820 2.007423 4.659086 11 C 2.956919 3.771299 4.212696 3.603361 2.470988 12 H 3.990165 4.782134 5.030827 4.236246 3.284378 13 H 3.130636 3.302257 3.597886 2.811021 2.837590 14 H 2.797218 4.024369 4.791145 4.374242 2.767990 15 C 1.419353 2.204462 3.541657 3.802596 2.625841 16 H 2.228128 3.223571 4.584771 4.786286 3.480057 17 C 2.216402 1.419595 2.533234 2.747710 3.024613 18 H 3.246813 2.231631 2.909997 2.769536 3.906940 19 H 1.100773 2.894458 4.120425 4.774941 2.134580 20 H 2.276917 1.097295 2.156757 3.306447 2.994673 21 O 4.214145 2.426207 1.206990 2.265762 4.009276 22 O 2.380911 3.183806 3.445762 3.858300 1.211353 6 7 8 9 10 6 O 0.000000 7 C 4.361309 0.000000 8 H 4.562406 1.097025 0.000000 9 H 5.328172 1.093564 1.805107 0.000000 10 H 4.178531 1.094984 1.812589 1.817894 0.000000 11 C 1.442280 4.591033 5.099343 5.411146 4.249128 12 H 1.984784 4.960813 5.454353 5.816124 4.392496 13 H 2.079500 3.831891 4.510212 4.528136 3.531571 14 H 2.101484 5.510501 6.036799 6.264359 5.253148 15 C 3.176106 5.245151 5.719846 5.766537 5.499024 16 H 3.897328 6.221404 6.755702 6.697404 6.409116 17 C 3.490514 4.188136 4.766141 4.549096 4.570291 18 H 4.101707 4.077696 4.852534 4.242247 4.390220 19 H 3.287070 6.089374 6.191076 6.791778 6.434348 20 H 4.113161 4.549495 4.648161 4.953679 5.264262 21 O 4.687751 2.692369 2.442968 2.966881 3.696963 22 O 2.172255 4.720569 4.488274 5.667081 4.958763 11 12 13 14 15 11 C 0.000000 12 H 1.099530 0.000000 13 H 1.095529 1.805811 0.000000 14 H 1.092374 1.804499 1.818448 0.000000 15 C 2.951975 4.039959 2.823863 2.583870 0.000000 16 H 3.436853 4.444134 3.419922 2.749856 1.076240 17 C 3.249255 4.296629 2.659297 3.282469 1.389127 18 H 3.565862 4.495286 2.724942 3.663767 2.240642 19 H 3.864868 4.833492 4.181186 3.548442 2.166245 20 H 4.607687 5.641191 4.288540 4.729107 2.615661 21 O 5.315802 6.077172 4.750977 5.927598 4.604509 22 O 3.516492 4.152237 3.883362 3.906459 3.687357 16 17 18 19 20 16 H 0.000000 17 C 2.232091 0.000000 18 H 2.806245 1.076988 0.000000 19 H 2.635563 3.128000 4.181662 0.000000 20 H 3.510641 2.215707 3.095144 2.636156 0.000000 21 O 5.643015 3.640022 4.004644 4.844115 2.652626 22 O 4.557458 3.967449 4.871778 2.640056 3.301194 21 22 21 O 0.000000 22 O 3.926454 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.690812 -1.001953 0.354631 2 6 0 0.345718 -1.389759 -0.086701 3 6 0 1.598745 -0.636140 0.180559 4 8 0 1.647631 0.479192 -0.628766 5 6 0 -1.347063 0.298667 0.989330 6 8 0 -1.496382 1.502222 0.333511 7 6 0 2.790123 1.362284 -0.458519 8 1 0 3.057714 1.442982 0.602304 9 1 0 3.622321 0.959753 -1.042725 10 1 0 2.425988 2.315642 -0.855388 11 6 0 -1.752903 1.580880 -1.083593 12 1 0 -1.938104 2.656106 -1.219808 13 1 0 -0.856668 1.269742 -1.631441 14 1 0 -2.633901 0.997039 -1.359733 15 6 0 -1.653173 -1.368636 -1.016022 16 1 0 -2.482626 -1.738693 -1.593394 17 6 0 -0.304899 -1.316005 -1.346267 18 1 0 0.171606 -1.163566 -2.300001 19 1 0 -2.314681 -1.603492 1.033336 20 1 0 0.209768 -2.230518 0.605179 21 8 0 2.477944 -0.902559 0.963410 22 8 0 -1.026172 0.411018 2.151991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2619922 0.7466865 0.7002470 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.7147543207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998421 -0.042244 0.028304 0.023862 Ang= -6.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138627765161 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9965 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 -0.002548232 0.001396055 -0.001479284 2 6 0.001900415 -0.000247975 -0.001908145 3 6 0.000017422 -0.000484124 -0.000134079 4 8 -0.000358439 0.000608201 -0.000192208 5 6 0.000244739 -0.000677166 0.000217608 6 8 0.000289907 -0.000069818 0.000023104 7 6 0.000079297 -0.000230761 -0.000027619 8 1 0.000130532 0.000022835 0.000035122 9 1 -0.000019999 0.000070196 0.000110503 10 1 -0.000086358 -0.000179826 -0.000055894 11 6 0.000008563 0.000112470 -0.000070154 12 1 -0.000033694 0.000005176 0.000027468 13 1 0.000163370 -0.000023409 0.000076197 14 1 0.000001678 -0.000035117 0.000001425 15 6 0.000105289 -0.000227533 0.001179119 16 1 0.000005784 -0.000573226 0.000232369 17 6 0.000447934 -0.000377088 0.001977193 18 1 -0.000072936 0.000565650 0.000060759 19 1 -0.000263883 0.000145619 -0.000061447 20 1 -0.000051185 0.000028379 -0.000097965 21 8 -0.000007100 0.000179263 0.000117542 22 8 0.000046894 -0.000007801 -0.000031617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002548232 RMS 0.000629517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004458614 RMS 0.000900125 Search for a saddle point. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16840 0.00090 0.00159 0.00349 0.00982 Eigenvalues --- 0.01369 0.01469 0.01570 0.02695 0.02784 Eigenvalues --- 0.03732 0.04875 0.05405 0.06020 0.06048 Eigenvalues --- 0.06071 0.06125 0.06246 0.08052 0.09034 Eigenvalues --- 0.09167 0.10521 0.11046 0.11309 0.11491 Eigenvalues --- 0.12872 0.13898 0.14297 0.14346 0.14539 Eigenvalues --- 0.14808 0.14983 0.15149 0.18049 0.18702 Eigenvalues --- 0.21726 0.23451 0.24650 0.25742 0.25864 Eigenvalues --- 0.26104 0.26218 0.26266 0.26742 0.27326 Eigenvalues --- 0.27699 0.28490 0.29874 0.33688 0.35764 Eigenvalues --- 0.37226 0.39958 0.41353 0.46792 0.50304 Eigenvalues --- 0.62039 0.66787 0.89601 0.92535 0.93865 Eigenvectors required to have negative eigenvalues: D6 A28 A30 D15 D5 1 -0.34200 0.31750 0.31506 -0.31457 -0.28928 D16 R20 R2 R5 D8 1 -0.28191 0.22769 -0.21681 -0.20857 -0.19345 RFO step: Lambda0=2.015173998D-04 Lambda=-3.35890448D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14037749 RMS(Int)= 0.00533235 Iteration 2 RMS(Cart)= 0.00781619 RMS(Int)= 0.00002376 Iteration 3 RMS(Cart)= 0.00003310 RMS(Int)= 0.00001647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81094 -0.00025 0.00000 -0.00073 -0.00073 2.81022 R2 2.68219 -0.00090 0.00000 0.00395 0.00395 2.68614 R3 2.08016 0.00007 0.00000 0.00242 0.00242 2.08257 R4 2.80893 -0.00026 0.00000 -0.00291 -0.00291 2.80601 R5 2.68265 -0.00135 0.00000 0.00590 0.00590 2.68854 R6 2.07359 -0.00007 0.00000 -0.00049 -0.00049 2.07310 R7 2.60574 0.00027 0.00000 0.00549 0.00549 2.61123 R8 2.28088 0.00002 0.00000 -0.00089 -0.00089 2.27999 R9 2.74767 -0.00007 0.00000 -0.00026 -0.00026 2.74741 R10 2.60545 -0.00003 0.00000 -0.00255 -0.00255 2.60290 R11 2.28912 -0.00002 0.00000 0.00147 0.00147 2.29059 R12 2.72552 -0.00004 0.00000 -0.00036 -0.00036 2.72515 R13 2.07308 0.00006 0.00000 0.00036 0.00036 2.07344 R14 2.06654 -0.00010 0.00000 -0.00013 -0.00013 2.06641 R15 2.06922 -0.00013 0.00000 -0.00135 -0.00135 2.06787 R16 2.07781 0.00001 0.00000 -0.00041 -0.00041 2.07740 R17 2.07025 0.00011 0.00000 0.00309 0.00309 2.07334 R18 2.06429 0.00001 0.00000 -0.00041 -0.00041 2.06388 R19 2.03380 -0.00001 0.00000 0.00014 0.00014 2.03394 R20 2.62507 0.00197 0.00000 -0.00735 -0.00735 2.61772 R21 2.03521 -0.00001 0.00000 0.00020 0.00020 2.03541 A1 2.25469 0.00089 0.00000 0.01387 0.01386 2.26855 A2 1.92379 -0.00018 0.00000 -0.00458 -0.00459 1.91920 A3 2.05926 -0.00056 0.00000 -0.00738 -0.00739 2.05187 A4 2.11711 -0.00047 0.00000 -0.00247 -0.00252 2.11459 A5 1.96010 0.00035 0.00000 0.00513 0.00507 1.96517 A6 2.14418 0.00012 0.00000 -0.00844 -0.00848 2.13570 A7 1.91181 -0.00029 0.00000 -0.00008 -0.00008 1.91174 A8 2.23795 0.00027 0.00000 0.00445 0.00445 2.24241 A9 2.13341 0.00002 0.00000 -0.00438 -0.00438 2.12903 A10 2.03800 -0.00031 0.00000 -0.00514 -0.00514 2.03287 A11 2.13564 0.00044 0.00000 0.01655 0.01654 2.15217 A12 2.15538 -0.00023 0.00000 -0.01275 -0.01277 2.14262 A13 1.98698 -0.00019 0.00000 -0.00293 -0.00294 1.98404 A14 2.13439 0.00015 0.00000 0.00567 0.00567 2.14007 A15 1.92791 0.00021 0.00000 -0.00161 -0.00161 1.92629 A16 1.88793 0.00011 0.00000 0.00518 0.00518 1.89311 A17 1.79780 -0.00028 0.00000 -0.00214 -0.00214 1.79566 A18 1.93697 -0.00011 0.00000 -0.00291 -0.00291 1.93406 A19 1.94717 0.00007 0.00000 0.00153 0.00153 1.94870 A20 1.96051 0.00001 0.00000 0.00018 0.00018 1.96069 A21 1.77727 -0.00001 0.00000 0.00064 0.00063 1.77791 A22 1.90748 -0.00021 0.00000 -0.00972 -0.00972 1.89776 A23 1.94193 0.00004 0.00000 0.00541 0.00541 1.94734 A24 1.93218 0.00006 0.00000 0.00196 0.00195 1.93414 A25 1.93424 0.00003 0.00000 -0.00049 -0.00049 1.93375 A26 1.96230 0.00009 0.00000 0.00194 0.00195 1.96424 A27 2.19747 -0.00197 0.00000 -0.00286 -0.00286 2.19461 A28 1.81886 0.00381 0.00000 -0.00280 -0.00280 1.81606 A29 2.25689 -0.00171 0.00000 0.00488 0.00488 2.26177 A30 1.80486 0.00446 0.00000 -0.00303 -0.00306 1.80179 A31 2.20223 -0.00209 0.00000 -0.00098 -0.00101 2.20122 A32 2.27224 -0.00237 0.00000 0.00282 0.00278 2.27502 D1 0.51701 -0.00026 0.00000 -0.09825 -0.09823 0.41878 D2 -2.74065 0.00004 0.00000 -0.08871 -0.08871 -2.82936 D3 -2.29291 -0.00064 0.00000 -0.10288 -0.10288 -2.39579 D4 0.73262 -0.00034 0.00000 -0.09334 -0.09336 0.63925 D5 -2.13764 -0.00073 0.00000 -0.00060 -0.00058 -2.13822 D6 1.14390 -0.00164 0.00000 0.00435 0.00434 1.14824 D7 0.65064 -0.00024 0.00000 0.00519 0.00520 0.65584 D8 -2.35101 -0.00114 0.00000 0.01014 0.01012 -2.34088 D9 0.46344 0.00004 0.00000 -0.12959 -0.12956 0.33388 D10 -2.67447 -0.00008 0.00000 -0.12915 -0.12912 -2.80359 D11 -3.03877 0.00008 0.00000 -0.14747 -0.14750 3.09692 D12 0.10651 -0.00004 0.00000 -0.14703 -0.14706 -0.04055 D13 -2.51686 0.00016 0.00000 0.03071 0.03073 -2.48613 D14 0.53818 0.00008 0.00000 0.01739 0.01743 0.55561 D15 1.02384 0.00009 0.00000 0.04752 0.04747 1.07131 D16 -2.20431 0.00002 0.00000 0.03419 0.03417 -2.17013 D17 3.10116 0.00010 0.00000 0.02551 0.02551 3.12667 D18 -0.04385 0.00022 0.00000 0.02512 0.02512 -0.01873 D19 -0.66770 -0.00005 0.00000 -0.05523 -0.05523 -0.72293 D20 1.45543 0.00002 0.00000 -0.05649 -0.05649 1.39893 D21 -2.74922 -0.00007 0.00000 -0.05506 -0.05506 -2.80428 D22 -0.20815 -0.00019 0.00000 -0.02503 -0.02500 -0.23315 D23 3.03923 -0.00045 0.00000 -0.03296 -0.03298 3.00624 D24 3.02011 -0.00005 0.00000 -0.04350 -0.04350 2.97660 D25 -1.21873 -0.00008 0.00000 -0.04498 -0.04497 -1.26371 D26 0.95859 -0.00010 0.00000 -0.04570 -0.04571 0.91288 D27 0.34247 0.00083 0.00000 -0.00849 -0.00851 0.33396 D28 -2.70766 0.00087 0.00000 0.00588 0.00588 -2.70177 D29 -2.65258 -0.00012 0.00000 -0.00241 -0.00241 -2.65499 D30 0.58048 -0.00008 0.00000 0.01196 0.01198 0.59246 Item Value Threshold Converged? Maximum Force 0.004459 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.449923 0.001800 NO RMS Displacement 0.142137 0.001200 NO Predicted change in Energy=-9.010069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.819029 -0.868717 0.158330 2 6 0 0.202952 -1.378766 -0.141749 3 6 0 1.458595 -0.714123 0.290079 4 8 0 1.717552 0.364355 -0.534061 5 6 0 -1.442767 0.344221 0.932078 6 8 0 -1.334667 1.596892 0.369629 7 6 0 2.909892 1.139422 -0.231859 8 1 0 3.011590 1.276737 0.851969 9 1 0 3.777475 0.613628 -0.639998 10 1 0 2.720208 2.088198 -0.743007 11 6 0 -1.299762 1.808275 -1.056455 12 1 0 -1.387957 2.901891 -1.125103 13 1 0 -0.328489 1.470624 -1.439059 14 1 0 -2.139271 1.319466 -1.555557 15 6 0 -1.694783 -1.140470 -1.231350 16 1 0 -2.500253 -1.403633 -1.894986 17 6 0 -0.326766 -1.174911 -1.446342 18 1 0 0.243317 -0.991037 -2.341508 19 1 0 -2.537275 -1.474543 0.734189 20 1 0 -0.027411 -2.271513 0.452748 21 8 0 2.191046 -1.012577 1.201195 22 8 0 -1.308041 0.338225 2.136682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.106800 0.000000 3 C 3.283912 1.484879 0.000000 4 O 3.808842 2.342304 1.381803 0.000000 5 C 1.487103 2.613461 3.154387 3.483903 0.000000 6 O 2.521603 3.388262 3.626215 3.413480 1.377396 7 C 5.152433 3.698231 2.411288 1.453867 4.575231 8 H 5.330946 3.990942 2.586704 2.104294 4.551626 9 H 5.844273 4.122511 2.829340 2.077653 5.458473 10 H 5.491851 4.326422 3.242212 2.005147 4.814325 11 C 2.985235 3.640338 3.972931 3.385555 2.473493 12 H 4.006309 4.671402 4.814682 4.053715 3.282785 13 H 3.200919 3.175605 3.310091 2.495824 2.851787 14 H 2.797876 3.842567 4.526201 4.102533 2.761259 15 C 1.421443 2.201230 3.527083 3.794040 2.635951 16 H 2.228522 3.222077 4.574103 4.771559 3.487916 17 C 2.212595 1.422716 2.532785 2.716769 3.034814 18 H 3.243058 2.234033 2.911844 2.697651 3.916906 19 H 1.102051 2.878418 4.091755 4.805576 2.131903 20 H 2.294431 1.097037 2.158735 3.311568 3.012482 21 O 4.145958 2.426955 1.206521 2.265227 3.888177 22 O 2.373118 3.228375 3.488790 4.035810 1.212129 6 7 8 9 10 6 O 0.000000 7 C 4.311305 0.000000 8 H 4.384644 1.097215 0.000000 9 H 5.302844 1.093497 1.803402 0.000000 10 H 4.233362 1.094271 1.813097 1.817356 0.000000 11 C 1.442088 4.341487 4.744720 5.232490 4.041876 12 H 1.984965 4.730295 5.089789 5.670376 4.205367 13 H 2.073570 3.471907 4.054938 4.269880 3.187544 14 H 2.104922 5.222896 5.685892 6.028626 4.986554 15 C 3.191547 5.234494 5.686216 5.776864 5.491350 16 H 3.935762 6.205062 6.716440 6.712243 6.385386 17 C 3.463598 4.160176 4.736817 4.549050 4.519581 18 H 4.066654 4.012493 4.796293 4.237966 4.262849 19 H 3.318567 6.118635 6.194620 6.791533 6.520457 20 H 4.084163 4.553121 4.688814 4.898498 5.290210 21 O 4.464469 2.683558 2.456870 2.924259 3.697938 22 O 2.169661 4.903352 4.603314 5.800712 5.251838 11 12 13 14 15 11 C 0.000000 12 H 1.099313 0.000000 13 H 1.097162 1.808194 0.000000 14 H 1.092159 1.803838 1.820811 0.000000 15 C 2.980222 4.055380 2.954270 2.520707 0.000000 16 H 3.529966 4.513032 3.631224 2.767813 1.076313 17 C 3.161981 4.224883 2.645545 3.085290 1.385236 18 H 3.445083 4.392674 2.683496 3.410699 2.238529 19 H 3.938876 4.891940 4.275015 3.634259 2.164427 20 H 4.532244 5.577168 4.203947 4.624756 2.625943 21 O 5.023936 5.791717 4.414214 5.638241 4.586208 22 O 3.515286 4.149459 3.876567 3.909783 3.698614 16 17 18 19 20 16 H 0.000000 17 C 2.231063 0.000000 18 H 2.810124 1.077092 0.000000 19 H 2.630392 3.119431 4.174373 0.000000 20 H 3.518525 2.213299 3.085576 2.648356 0.000000 21 O 5.634497 3.657210 4.042878 4.773733 2.658316 22 O 4.550800 4.011301 4.922178 2.600794 3.359520 21 22 21 O 0.000000 22 O 3.865671 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.778790 -0.928170 0.226334 2 6 0 0.244000 -1.398158 -0.128681 3 6 0 1.496667 -0.693344 0.244049 4 8 0 1.702004 0.369378 -0.614925 5 6 0 -1.406823 0.312751 0.956561 6 8 0 -1.347822 1.552746 0.359777 7 6 0 2.884462 1.179731 -0.372331 8 1 0 3.018476 1.347206 0.703714 9 1 0 3.750642 0.664132 -0.796153 10 1 0 2.655010 2.110343 -0.900292 11 6 0 -1.365114 1.728168 -1.071497 12 1 0 -1.482092 2.817288 -1.164360 13 1 0 -0.399063 1.403689 -1.477974 14 1 0 -2.208490 1.207122 -1.529798 15 6 0 -1.693867 -1.232557 -1.159536 16 1 0 -2.514146 -1.531524 -1.788989 17 6 0 -0.333252 -1.240389 -1.419422 18 1 0 0.202362 -1.066251 -2.337529 19 1 0 -2.462712 -1.535689 0.840898 20 1 0 0.055143 -2.280492 0.495265 21 8 0 2.265806 -0.951007 1.137206 22 8 0 -1.232341 0.340881 2.155737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2499520 0.7573108 0.7251516 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2204137291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998903 -0.016258 0.028322 0.033575 Ang= -5.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138780496466 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9965 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 0.001513370 -0.000661964 0.000687982 2 6 -0.001155066 0.000273292 0.000896182 3 6 0.000130371 -0.000163914 0.000039431 4 8 -0.000020723 0.000289905 0.000017524 5 6 -0.000143280 0.000096700 0.000454809 6 8 -0.000070997 0.000103550 -0.000108572 7 6 -0.000096949 0.000116896 0.000122335 8 1 0.000001894 0.000008739 0.000006189 9 1 -0.000058367 -0.000037818 -0.000047630 10 1 0.000074139 0.000074755 -0.000114042 11 6 -0.000011671 0.000004922 0.000044902 12 1 0.000052083 0.000009331 -0.000024580 13 1 0.000246258 -0.000241894 -0.000071311 14 1 -0.000034185 0.000059562 0.000015386 15 6 -0.000136667 0.000031650 -0.000845304 16 1 -0.000014345 0.000242145 -0.000074899 17 6 -0.000166999 0.000085721 -0.000749954 18 1 0.000016358 -0.000257687 -0.000121876 19 1 0.000101639 -0.000017477 0.000038801 20 1 -0.000056816 0.000038045 0.000046882 21 8 -0.000010926 -0.000057198 -0.000092847 22 8 -0.000159122 0.000002740 -0.000119407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513370 RMS 0.000338465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190777 RMS 0.000492689 Search for a saddle point. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16995 0.00049 0.00196 0.00349 0.01009 Eigenvalues --- 0.01367 0.01468 0.01573 0.02702 0.02776 Eigenvalues --- 0.03732 0.04875 0.05404 0.06020 0.06048 Eigenvalues --- 0.06071 0.06124 0.06246 0.08034 0.09039 Eigenvalues --- 0.09172 0.10519 0.11048 0.11309 0.11491 Eigenvalues --- 0.12871 0.13898 0.14297 0.14346 0.14539 Eigenvalues --- 0.14809 0.14984 0.15149 0.18049 0.18702 Eigenvalues --- 0.21727 0.23453 0.24671 0.25742 0.25864 Eigenvalues --- 0.26104 0.26218 0.26266 0.26742 0.27327 Eigenvalues --- 0.27699 0.28511 0.29874 0.33688 0.35764 Eigenvalues --- 0.37226 0.39959 0.41353 0.46798 0.50304 Eigenvalues --- 0.62039 0.66787 0.89603 0.92535 0.93865 Eigenvectors required to have negative eigenvalues: D6 A28 D15 A30 D5 1 -0.34015 0.31760 -0.31662 0.31568 -0.28744 D16 R20 R2 R5 D8 1 -0.28310 0.22818 -0.21701 -0.20890 -0.19293 RFO step: Lambda0=3.329709230D-05 Lambda=-2.47631640D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19502040 RMS(Int)= 0.01349645 Iteration 2 RMS(Cart)= 0.02282498 RMS(Int)= 0.00021471 Iteration 3 RMS(Cart)= 0.00033865 RMS(Int)= 0.00000566 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81022 0.00010 0.00000 -0.00114 -0.00114 2.80908 R2 2.68614 0.00064 0.00000 -0.00195 -0.00195 2.68419 R3 2.08257 -0.00004 0.00000 0.00274 0.00274 2.08532 R4 2.80601 0.00010 0.00000 -0.00238 -0.00238 2.80363 R5 2.68854 0.00028 0.00000 -0.00003 -0.00003 2.68852 R6 2.07310 0.00001 0.00000 -0.00134 -0.00134 2.07176 R7 2.61123 0.00034 0.00000 0.00685 0.00685 2.61808 R8 2.27999 -0.00006 0.00000 -0.00133 -0.00133 2.27866 R9 2.74741 0.00001 0.00000 -0.00047 -0.00047 2.74694 R10 2.60290 0.00001 0.00000 -0.00134 -0.00134 2.60157 R11 2.29059 -0.00014 0.00000 0.00108 0.00108 2.29167 R12 2.72515 0.00002 0.00000 -0.00079 -0.00079 2.72436 R13 2.07344 0.00001 0.00000 -0.00083 -0.00083 2.07260 R14 2.06641 -0.00001 0.00000 0.00107 0.00107 2.06748 R15 2.06787 0.00011 0.00000 -0.00075 -0.00075 2.06712 R16 2.07740 0.00001 0.00000 -0.00036 -0.00036 2.07704 R17 2.07334 0.00032 0.00000 0.00596 0.00596 2.07930 R18 2.06388 -0.00001 0.00000 -0.00053 -0.00053 2.06335 R19 2.03394 0.00000 0.00000 0.00105 0.00105 2.03499 R20 2.61772 -0.00134 0.00000 0.00041 0.00041 2.61812 R21 2.03541 0.00007 0.00000 0.00133 0.00133 2.03674 A1 2.26855 -0.00012 0.00000 0.01804 0.01803 2.28658 A2 1.91920 0.00010 0.00000 -0.00740 -0.00742 1.91179 A3 2.05187 -0.00002 0.00000 -0.00827 -0.00828 2.04359 A4 2.11459 -0.00040 0.00000 -0.00556 -0.00557 2.10902 A5 1.96517 0.00029 0.00000 0.00487 0.00486 1.97002 A6 2.13570 0.00012 0.00000 0.00385 0.00384 2.13954 A7 1.91174 -0.00018 0.00000 0.00065 0.00065 1.91238 A8 2.24241 0.00005 0.00000 0.00464 0.00464 2.24704 A9 2.12903 0.00012 0.00000 -0.00527 -0.00527 2.12376 A10 2.03287 0.00029 0.00000 -0.00350 -0.00350 2.02937 A11 2.15217 -0.00038 0.00000 0.01636 0.01636 2.16854 A12 2.14262 0.00015 0.00000 -0.01378 -0.01378 2.12883 A13 1.98404 0.00026 0.00000 -0.00253 -0.00253 1.98151 A14 2.14007 -0.00056 0.00000 0.00655 0.00655 2.14661 A15 1.92629 0.00005 0.00000 -0.00976 -0.00975 1.91654 A16 1.89311 -0.00016 0.00000 0.01103 0.01103 1.90414 A17 1.79566 0.00010 0.00000 -0.00068 -0.00069 1.79497 A18 1.93406 0.00004 0.00000 -0.00183 -0.00182 1.93224 A19 1.94870 0.00003 0.00000 0.00384 0.00383 1.95253 A20 1.96069 -0.00006 0.00000 -0.00250 -0.00250 1.95819 A21 1.77791 0.00008 0.00000 -0.00016 -0.00016 1.77774 A22 1.89776 -0.00011 0.00000 -0.00532 -0.00532 1.89244 A23 1.94734 -0.00001 0.00000 0.00191 0.00191 1.94925 A24 1.93414 0.00006 0.00000 -0.00121 -0.00121 1.93293 A25 1.93375 -0.00001 0.00000 0.00011 0.00010 1.93385 A26 1.96424 0.00000 0.00000 0.00409 0.00409 1.96834 A27 2.19461 0.00092 0.00000 -0.00317 -0.00317 2.19144 A28 1.81606 -0.00202 0.00000 0.00541 0.00541 1.82146 A29 2.26177 0.00106 0.00000 -0.00240 -0.00240 2.25936 A30 1.80179 -0.00219 0.00000 0.00481 0.00481 1.80660 A31 2.20122 0.00106 0.00000 -0.00272 -0.00272 2.19850 A32 2.27502 0.00107 0.00000 -0.00178 -0.00178 2.27324 D1 0.41878 -0.00066 0.00000 -0.13240 -0.13240 0.28638 D2 -2.82936 -0.00037 0.00000 -0.13192 -0.13192 -2.96128 D3 -2.39579 -0.00052 0.00000 -0.13848 -0.13848 -2.53427 D4 0.63925 -0.00023 0.00000 -0.13800 -0.13801 0.50125 D5 -2.13822 -0.00022 0.00000 -0.00192 -0.00192 -2.14014 D6 1.14824 -0.00006 0.00000 -0.00071 -0.00071 1.14753 D7 0.65584 -0.00035 0.00000 0.00515 0.00515 0.66099 D8 -2.34088 -0.00019 0.00000 0.00636 0.00636 -2.33452 D9 0.33388 0.00026 0.00000 -0.10030 -0.10029 0.23358 D10 -2.80359 0.00005 0.00000 -0.10513 -0.10513 -2.90872 D11 3.09692 0.00033 0.00000 -0.09082 -0.09081 3.00610 D12 -0.04055 0.00012 0.00000 -0.09565 -0.09566 -0.13620 D13 -2.48613 0.00054 0.00000 0.00830 0.00830 -2.47783 D14 0.55561 0.00000 0.00000 0.01128 0.01128 0.56689 D15 1.07131 0.00044 0.00000 -0.00204 -0.00205 1.06927 D16 -2.17013 -0.00010 0.00000 0.00093 0.00093 -2.16920 D17 3.12667 -0.00017 0.00000 0.00501 0.00502 3.13169 D18 -0.01873 0.00003 0.00000 0.00949 0.00948 -0.00925 D19 -0.72293 -0.00001 0.00000 -0.19219 -0.19217 -0.91510 D20 1.39893 -0.00003 0.00000 -0.19344 -0.19346 1.20547 D21 -2.80428 -0.00012 0.00000 -0.19170 -0.19170 -2.99598 D22 -0.23315 -0.00007 0.00000 -0.05079 -0.05079 -0.28394 D23 3.00624 -0.00033 0.00000 -0.05047 -0.05048 2.95577 D24 2.97660 0.00016 0.00000 0.00858 0.00858 2.98518 D25 -1.26371 0.00022 0.00000 0.00496 0.00497 -1.25874 D26 0.91288 0.00013 0.00000 0.00769 0.00769 0.92057 D27 0.33396 -0.00090 0.00000 -0.01863 -0.01863 0.31533 D28 -2.70177 -0.00031 0.00000 -0.02174 -0.02174 -2.72351 D29 -2.65499 -0.00069 0.00000 -0.01731 -0.01731 -2.67230 D30 0.59246 -0.00011 0.00000 -0.02041 -0.02041 0.57204 Item Value Threshold Converged? Maximum Force 0.002191 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.661604 0.001800 NO RMS Displacement 0.209592 0.001200 NO Predicted change in Energy=-1.358121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881005 -0.929145 0.156209 2 6 0 0.168675 -1.344880 -0.158905 3 6 0 1.398393 -0.628888 0.260940 4 8 0 1.673919 0.387465 -0.639348 5 6 0 -1.551579 0.263906 0.979491 6 8 0 -1.328883 1.521837 0.466373 7 6 0 2.849161 1.195304 -0.357902 8 1 0 2.802290 1.574093 0.670317 9 1 0 3.745943 0.586185 -0.505312 10 1 0 2.771795 2.001554 -1.093113 11 6 0 -1.055285 1.763637 -0.928289 12 1 0 -1.102514 2.860487 -0.980839 13 1 0 -0.038634 1.406158 -1.150389 14 1 0 -1.812409 1.311620 -1.572216 15 6 0 -1.746558 -1.165582 -1.237918 16 1 0 -2.544975 -1.439819 -1.906477 17 6 0 -0.378767 -1.153993 -1.458116 18 1 0 0.180168 -0.950063 -2.356810 19 1 0 -2.579170 -1.579070 0.711080 20 1 0 -0.025386 -2.244216 0.437309 21 8 0 2.102183 -0.835119 1.218093 22 8 0 -1.561210 0.230173 2.191686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115023 0.000000 3 C 3.294779 1.483617 0.000000 4 O 3.873481 2.344697 1.385427 0.000000 5 C 1.486501 2.615992 3.164764 3.611059 0.000000 6 O 2.531472 3.294194 3.479346 3.395031 1.376690 7 C 5.210764 3.698262 2.411508 1.453620 4.692829 8 H 5.335144 4.017952 2.644172 2.096791 4.557232 9 H 5.864842 4.079933 2.752188 2.085842 5.511102 10 H 5.639002 4.341381 3.261735 2.004125 5.099674 11 C 3.018116 3.428251 3.627531 3.070162 2.476919 12 H 4.032399 4.469520 4.469037 3.733769 3.284325 13 H 3.248872 2.931591 2.863269 2.057118 2.851339 14 H 2.830757 3.602656 4.175557 3.725424 2.770730 15 C 1.420411 2.205569 3.524958 3.803933 2.645440 16 H 2.226279 3.229074 4.572249 4.769031 3.495473 17 C 2.216600 1.422701 2.527684 2.694438 3.054153 18 H 3.250251 2.233114 2.905141 2.640066 3.950136 19 H 1.103503 2.891777 4.114180 4.876441 2.127097 20 H 2.291670 1.096329 2.160448 3.312488 2.985615 21 O 4.123375 2.427845 1.205817 2.264555 3.822926 22 O 2.364203 3.316410 3.636621 4.301808 1.212702 6 7 8 9 10 6 O 0.000000 7 C 4.271078 0.000000 8 H 4.136534 1.096774 0.000000 9 H 5.251045 1.094063 1.802373 0.000000 10 H 4.413353 1.093873 1.814755 1.815969 0.000000 11 C 1.441668 3.986608 4.179995 4.961562 3.838009 12 H 1.984352 4.333200 4.430420 5.376440 3.969967 13 H 2.071725 3.001975 3.378465 3.925748 2.873375 14 H 2.105667 4.818539 5.137440 5.706120 4.660523 15 C 3.209561 5.241073 5.642624 5.811451 5.519713 16 H 3.985060 6.199893 6.657086 6.756005 6.385347 17 C 3.430224 4.141158 4.700192 4.577039 4.474008 18 H 4.044488 3.965067 4.733961 4.301494 4.126197 19 H 3.352420 6.189237 6.237324 6.795218 6.686464 20 H 3.985361 4.552547 4.757051 4.808599 5.309706 21 O 4.229957 2.676632 2.567979 2.773478 3.719780 22 O 2.167735 5.184906 4.812569 5.963758 5.718621 11 12 13 14 15 11 C 0.000000 12 H 1.099124 0.000000 13 H 1.100318 1.809879 0.000000 14 H 1.091877 1.803515 1.825692 0.000000 15 C 3.025566 4.085354 3.088449 2.500524 0.000000 16 H 3.665810 4.629270 3.866912 2.866846 1.076870 17 C 3.041539 4.107025 2.600915 2.854399 1.385450 18 H 3.306234 4.249572 2.656145 3.114669 2.238446 19 H 4.022865 4.975216 4.339468 3.762639 2.159354 20 H 4.357572 5.406417 3.980728 4.458207 2.632921 21 O 4.618452 5.363105 3.900786 5.264821 4.577554 22 O 3.513078 4.146549 3.856247 3.924230 3.707380 16 17 18 19 20 16 H 0.000000 17 C 2.230512 0.000000 18 H 2.805186 1.077798 0.000000 19 H 2.621482 3.118954 4.173912 0.000000 20 H 3.533938 2.214972 3.086128 2.653145 0.000000 21 O 5.632467 3.663180 4.060454 4.767136 2.668656 22 O 4.533388 4.078619 5.011404 2.549862 3.399881 21 22 21 O 0.000000 22 O 3.937407 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.904611 -0.773137 0.206286 2 6 0 0.120072 -1.382265 0.152030 3 6 0 1.375993 -0.670204 0.493719 4 8 0 1.786577 0.091699 -0.588099 5 6 0 -1.530226 0.553365 0.762986 6 8 0 -1.176073 1.642341 -0.001200 7 6 0 3.004078 0.864639 -0.405708 8 1 0 2.925940 1.472037 0.504169 9 1 0 3.855992 0.181095 -0.342601 10 1 0 3.036629 1.483396 -1.307172 11 6 0 -0.800109 1.538535 -1.389106 12 1 0 -0.755332 2.594565 -1.690549 13 1 0 0.195899 1.074379 -1.445899 14 1 0 -1.550991 1.000591 -1.971334 15 6 0 -1.705747 -1.332169 -1.084258 16 1 0 -2.481866 -1.700475 -1.733595 17 6 0 -0.330696 -1.460294 -1.195114 18 1 0 0.296138 -1.505281 -2.070730 19 1 0 -2.685221 -1.231284 0.837529 20 1 0 -0.181647 -2.105781 0.918468 21 8 0 2.001730 -0.695908 1.524149 22 8 0 -1.615742 0.800109 1.947237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2682304 0.7610008 0.7363906 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.8523693539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993071 0.097431 0.052083 0.040055 Ang= 13.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138145236840 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9965 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 -0.000002185 -0.000333458 -0.000418892 2 6 0.000545984 -0.000447858 -0.000640807 3 6 -0.000077512 -0.000804203 0.000671270 4 8 0.001762526 -0.000494470 0.000446864 5 6 -0.000002919 0.000554753 0.000197842 6 8 -0.000231593 -0.000012319 0.000153812 7 6 0.000129528 0.000212339 0.000230853 8 1 0.000016993 -0.000100610 -0.000062558 9 1 0.000012006 -0.000018204 0.000028969 10 1 0.000049113 0.000021848 -0.000176603 11 6 -0.001623564 0.000799464 0.000043069 12 1 0.000014628 -0.000051681 -0.000039029 13 1 -0.000599720 0.000618686 -0.001119426 14 1 -0.000047597 0.000275948 0.000098919 15 6 -0.000059891 -0.000122699 0.000432873 16 1 -0.000018962 0.000067046 0.000025536 17 6 0.000368116 -0.000300899 0.000266071 18 1 -0.000024292 0.000071766 -0.000009625 19 1 -0.000211811 0.000106089 -0.000079009 20 1 -0.000094068 0.000092967 0.000119386 21 8 0.000128061 -0.000145224 -0.000278223 22 8 -0.000032843 0.000010719 0.000108708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762526 RMS 0.000435900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005529389 RMS 0.002057155 Search for a saddle point. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16970 -0.00674 0.00329 0.00396 0.01011 Eigenvalues --- 0.01395 0.01519 0.01836 0.02701 0.03063 Eigenvalues --- 0.03742 0.04877 0.05431 0.06021 0.06049 Eigenvalues --- 0.06072 0.06172 0.06292 0.08734 0.09129 Eigenvalues --- 0.09172 0.10529 0.11050 0.11343 0.11497 Eigenvalues --- 0.13021 0.13900 0.14309 0.14485 0.14545 Eigenvalues --- 0.14842 0.14993 0.15172 0.18111 0.18713 Eigenvalues --- 0.21728 0.23460 0.24831 0.25747 0.25864 Eigenvalues --- 0.26105 0.26227 0.26271 0.26749 0.27330 Eigenvalues --- 0.27699 0.28547 0.29882 0.33733 0.35767 Eigenvalues --- 0.37226 0.39973 0.41356 0.46801 0.50306 Eigenvalues --- 0.62141 0.66796 0.89662 0.92538 0.93918 Eigenvectors required to have negative eigenvalues: D6 D15 A28 A30 D5 1 -0.33927 -0.31796 0.31740 0.31552 -0.28685 D16 R20 R2 R5 D8 1 -0.28364 0.22854 -0.21715 -0.20905 -0.19250 RFO step: Lambda0=2.093474433D-05 Lambda=-7.87459924D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.29874333 RMS(Int)= 0.04349013 Iteration 2 RMS(Cart)= 0.08479079 RMS(Int)= 0.00792623 Iteration 3 RMS(Cart)= 0.00900830 RMS(Int)= 0.00010547 Iteration 4 RMS(Cart)= 0.00009986 RMS(Int)= 0.00008532 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80908 0.00089 0.00000 -0.00147 -0.00147 2.80761 R2 2.68419 -0.00045 0.00000 -0.00694 -0.00694 2.67725 R3 2.08532 0.00003 0.00000 -0.00345 -0.00345 2.08187 R4 2.80363 0.00128 0.00000 -0.00200 -0.00200 2.80163 R5 2.68852 0.00149 0.00000 -0.01017 -0.01017 2.67834 R6 2.07176 0.00001 0.00000 0.00438 0.00438 2.07614 R7 2.61808 -0.00019 0.00000 -0.00676 -0.00676 2.61132 R8 2.27866 -0.00012 0.00000 0.00333 0.00333 2.28199 R9 2.74694 0.00024 0.00000 0.00165 0.00165 2.74859 R10 2.60157 0.00141 0.00000 0.00222 0.00222 2.60378 R11 2.29167 0.00011 0.00000 -0.00145 -0.00145 2.29022 R12 2.72436 0.00083 0.00000 -0.00197 -0.00197 2.72239 R13 2.07260 -0.00009 0.00000 -0.00273 -0.00273 2.06987 R14 2.06748 0.00002 0.00000 0.00208 0.00208 2.06956 R15 2.06712 0.00013 0.00000 -0.00011 -0.00011 2.06701 R16 2.07704 -0.00005 0.00000 0.00256 0.00256 2.07961 R17 2.07930 -0.00053 0.00000 -0.01405 -0.01405 2.06525 R18 2.06335 -0.00014 0.00000 0.00160 0.00160 2.06495 R19 2.03499 -0.00002 0.00000 -0.00215 -0.00215 2.03284 R20 2.61812 0.00267 0.00000 0.01438 0.01438 2.63251 R21 2.03674 0.00001 0.00000 0.00017 0.00017 2.03691 A1 2.28658 -0.00062 0.00000 -0.03495 -0.03496 2.25162 A2 1.91179 -0.00092 0.00000 0.01457 0.01455 1.92634 A3 2.04359 0.00133 0.00000 0.02544 0.02544 2.06903 A4 2.10902 0.00498 0.00000 0.04334 0.04321 2.15223 A5 1.97002 -0.00313 0.00000 -0.02751 -0.02767 1.94235 A6 2.13954 -0.00196 0.00000 -0.00658 -0.00667 2.13287 A7 1.91238 0.00304 0.00000 0.01945 0.01939 1.93177 A8 2.24704 -0.00147 0.00000 -0.01648 -0.01654 2.23050 A9 2.12376 -0.00157 0.00000 -0.00295 -0.00301 2.12075 A10 2.02937 -0.00003 0.00000 -0.00420 -0.00420 2.02517 A11 2.16854 0.00070 0.00000 -0.01403 -0.01407 2.15446 A12 2.12883 -0.00017 0.00000 0.01627 0.01622 2.14505 A13 1.98151 -0.00075 0.00000 -0.00383 -0.00387 1.97764 A14 2.14661 0.00440 0.00000 0.01269 0.01269 2.15930 A15 1.91654 -0.00002 0.00000 -0.02255 -0.02254 1.89401 A16 1.90414 -0.00003 0.00000 0.02429 0.02433 1.92847 A17 1.79497 0.00001 0.00000 -0.00441 -0.00445 1.79052 A18 1.93224 -0.00003 0.00000 -0.00232 -0.00223 1.93001 A19 1.95253 0.00012 0.00000 0.00710 0.00703 1.95956 A20 1.95819 -0.00004 0.00000 -0.00224 -0.00227 1.95592 A21 1.77774 -0.00032 0.00000 -0.00619 -0.00623 1.77151 A22 1.89244 0.00223 0.00000 0.03384 0.03384 1.92628 A23 1.94925 -0.00042 0.00000 -0.01314 -0.01316 1.93609 A24 1.93293 -0.00056 0.00000 -0.00787 -0.00789 1.92504 A25 1.93385 -0.00035 0.00000 -0.00050 -0.00057 1.93328 A26 1.96834 -0.00051 0.00000 -0.00555 -0.00554 1.96279 A27 2.19144 -0.00014 0.00000 0.00844 0.00844 2.19988 A28 1.82146 0.00137 0.00000 -0.01283 -0.01283 1.80863 A29 2.25936 -0.00149 0.00000 0.00420 0.00420 2.26357 A30 1.80660 0.00064 0.00000 0.00553 0.00519 1.81179 A31 2.19850 -0.00010 0.00000 -0.00472 -0.00506 2.19344 A32 2.27324 -0.00015 0.00000 0.00362 0.00329 2.27653 D1 0.28638 0.00490 0.00000 0.03362 0.03363 0.32002 D2 -2.96128 0.00219 0.00000 0.01398 0.01392 -2.94736 D3 -2.53427 0.00548 0.00000 0.00768 0.00774 -2.52653 D4 0.50125 0.00276 0.00000 -0.01196 -0.01197 0.48928 D5 -2.14014 0.00369 0.00000 0.04112 0.04109 -2.09905 D6 1.14753 0.00553 0.00000 0.04234 0.04231 1.18984 D7 0.66099 0.00272 0.00000 0.06599 0.06601 0.72700 D8 -2.33452 0.00456 0.00000 0.06721 0.06724 -2.26729 D9 0.23358 -0.00073 0.00000 -0.09246 -0.09235 0.14124 D10 -2.90872 0.00048 0.00000 -0.07252 -0.07248 -2.98120 D11 3.00610 -0.00163 0.00000 -0.06985 -0.06989 2.93621 D12 -0.13620 -0.00041 0.00000 -0.04991 -0.05002 -0.18622 D13 -2.47783 -0.00446 0.00000 -0.07140 -0.07124 -2.54907 D14 0.56689 -0.00057 0.00000 -0.02689 -0.02687 0.54002 D15 1.06927 -0.00344 0.00000 -0.09331 -0.09333 0.97594 D16 -2.16920 0.00045 0.00000 -0.04880 -0.04896 -2.21816 D17 3.13169 0.00057 0.00000 0.00446 0.00454 3.13623 D18 -0.00925 -0.00054 0.00000 -0.01380 -0.01387 -0.02312 D19 -0.91510 0.00001 0.00000 -0.39624 -0.39611 -1.31121 D20 1.20547 -0.00007 0.00000 -0.39781 -0.39790 0.80757 D21 -2.99598 -0.00012 0.00000 -0.39165 -0.39169 2.89551 D22 -0.28394 0.00290 0.00000 0.16121 0.16129 -0.12265 D23 2.95577 0.00538 0.00000 0.17821 0.17812 3.13389 D24 2.98518 -0.00018 0.00000 0.04499 0.04503 3.03021 D25 -1.25874 -0.00007 0.00000 0.04681 0.04683 -1.21191 D26 0.92057 0.00060 0.00000 0.05501 0.05494 0.97551 D27 0.31533 0.00323 0.00000 0.05955 0.05963 0.37496 D28 -2.72351 -0.00090 0.00000 0.01299 0.01292 -2.71060 D29 -2.67230 0.00500 0.00000 0.06044 0.06051 -2.61179 D30 0.57204 0.00087 0.00000 0.01388 0.01380 0.58585 Item Value Threshold Converged? Maximum Force 0.005529 0.000450 NO RMS Force 0.002057 0.000300 NO Maximum Displacement 1.172835 0.001800 NO RMS Displacement 0.344859 0.001200 NO Predicted change in Energy=-5.212436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.798581 -0.918260 0.164350 2 6 0 0.260453 -1.299485 -0.213854 3 6 0 1.515807 -0.667701 0.258282 4 8 0 1.914601 0.332440 -0.607856 5 6 0 -1.537236 0.308077 0.961324 6 8 0 -1.488319 1.572285 0.415529 7 6 0 3.135560 1.037346 -0.250205 8 1 0 2.913093 1.721403 0.575823 9 1 0 3.917856 0.327209 0.038066 10 1 0 3.383117 1.568950 -1.173535 11 6 0 -1.538838 1.834685 -1.000097 12 1 0 -1.595235 2.933579 -1.017672 13 1 0 -0.619364 1.494505 -1.483050 14 1 0 -2.433046 1.393607 -1.447184 15 6 0 -1.692416 -1.111771 -1.235091 16 1 0 -2.488249 -1.408567 -1.895211 17 6 0 -0.323116 -1.023642 -1.475657 18 1 0 0.213571 -0.757739 -2.371818 19 1 0 -2.388925 -1.639099 0.752212 20 1 0 0.044956 -2.222487 0.341715 21 8 0 2.162886 -0.949050 1.238271 22 8 0 -1.472421 0.305358 2.171519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.127908 0.000000 3 C 3.325172 1.482557 0.000000 4 O 3.993529 2.356825 1.381852 0.000000 5 C 1.485722 2.682720 3.281384 3.791847 0.000000 6 O 2.522334 3.420730 3.750605 3.763562 1.377863 7 C 5.323720 3.705178 2.406106 1.454493 4.882076 8 H 5.416364 4.097054 2.785868 2.080217 4.685247 9 H 5.851905 4.010760 2.609249 2.104822 5.532704 10 H 5.901368 4.347406 3.246468 2.001372 5.509746 11 C 3.000352 3.698466 4.144431 3.786401 2.485500 12 H 4.034252 4.691325 4.927053 4.387803 3.288321 13 H 3.150542 3.192385 3.502332 2.921872 2.867938 14 H 2.888653 4.003597 4.769805 4.553305 2.789581 15 C 1.416741 2.211755 3.566519 3.935701 2.619979 16 H 2.226620 3.224008 4.606395 4.906473 3.465702 17 C 2.208557 1.417318 2.552425 2.756704 3.030914 18 H 3.241400 2.225420 2.936213 2.682080 3.912944 19 H 1.101679 2.840392 4.053950 4.925149 2.135555 20 H 2.265191 1.098648 2.141897 3.305285 3.048114 21 O 4.104567 2.418826 1.207579 2.260984 3.917648 22 O 2.373257 3.356841 3.679243 4.381505 1.211932 6 7 8 9 10 6 O 0.000000 7 C 4.702087 0.000000 8 H 4.406854 1.095329 0.000000 9 H 5.560524 1.095163 1.800697 0.000000 10 H 5.124063 1.093813 1.817806 1.815446 0.000000 11 C 1.440626 4.800842 4.723986 5.755500 4.932173 12 H 1.979550 5.154137 4.932911 6.188854 5.164348 13 H 2.089434 3.978487 4.094960 4.925723 4.015121 14 H 2.096220 5.706931 5.725488 6.608868 5.825237 15 C 3.157588 5.375692 5.702368 5.930156 5.740304 16 H 3.901905 6.349470 6.713957 6.912935 6.622640 17 C 3.416595 4.208545 4.713480 4.701277 4.533098 18 H 4.011826 4.032567 4.703419 4.550426 4.110399 19 H 3.352229 6.219979 6.279768 6.644687 6.878703 20 H 4.093491 4.530863 4.882140 4.646774 5.273926 21 O 4.512796 2.665976 2.851836 2.479769 3.694063 22 O 2.165377 5.256810 4.876902 5.797171 6.030117 11 12 13 14 15 11 C 0.000000 12 H 1.100480 0.000000 13 H 1.092885 1.799954 0.000000 14 H 1.092724 1.804972 1.816841 0.000000 15 C 2.959800 4.052354 2.829417 2.621151 0.000000 16 H 3.495898 4.519047 3.477131 2.838301 1.075730 17 C 3.142319 4.181822 2.535524 3.208692 1.393062 18 H 3.416610 4.327970 2.560527 3.533812 2.247282 19 H 3.982514 4.967074 4.236416 3.746544 2.170846 20 H 4.557357 5.578815 4.193700 4.734637 2.595856 21 O 5.144145 5.855557 4.595374 5.815694 4.583378 22 O 3.521705 4.134437 3.936706 3.898987 3.696166 16 17 18 19 20 16 H 0.000000 17 C 2.238748 0.000000 18 H 2.819675 1.077888 0.000000 19 H 2.659297 3.099960 4.160450 0.000000 20 H 3.476123 2.208064 3.088232 2.536262 0.000000 21 O 5.626981 3.681192 4.107209 4.629406 2.628894 22 O 4.528547 4.048337 4.961316 2.575912 3.469959 21 22 21 O 0.000000 22 O 3.957265 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.727910 -1.030980 0.154220 2 6 0 0.348959 -1.313472 -0.212939 3 6 0 1.569560 -0.615027 0.256404 4 8 0 1.921543 0.394290 -0.619324 5 6 0 -1.530861 0.215358 0.938557 6 8 0 -1.542670 1.474472 0.379092 7 6 0 3.104604 1.162818 -0.265374 8 1 0 2.845256 1.843849 0.552356 9 1 0 3.920077 0.495586 0.033266 10 1 0 3.329022 1.696072 -1.193653 11 6 0 -1.600689 1.718745 -1.039488 12 1 0 -1.711513 2.813225 -1.069304 13 1 0 -0.663600 1.419485 -1.515624 14 1 0 -2.470159 1.228976 -1.484677 15 6 0 -1.606864 -1.234067 -1.242654 16 1 0 -2.384423 -1.577151 -1.902118 17 6 0 -0.242710 -1.080602 -1.479623 18 1 0 0.283569 -0.798045 -2.376860 19 1 0 -2.283999 -1.773879 0.747990 20 1 0 0.177414 -2.239993 0.352003 21 8 0 2.226021 -0.853281 1.241565 22 8 0 -1.470666 0.228924 2.148917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2760379 0.6904388 0.6792048 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7542200377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991662 -0.109422 -0.033141 -0.059464 Ang= -14.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.137315976455 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9965 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 0.000397381 -0.001921034 0.002742361 2 6 -0.000985325 0.001897733 0.000710637 3 6 0.000867712 0.001249600 -0.001369191 4 8 -0.001037239 -0.000670502 0.000366302 5 6 -0.001308444 -0.000382485 0.000329180 6 8 0.001562586 0.000679281 0.000336028 7 6 -0.000338798 0.000417741 -0.000397275 8 1 -0.000091377 0.000012523 -0.000150366 9 1 0.000023945 -0.000228763 0.000040860 10 1 0.000194045 0.000411983 -0.000043921 11 6 -0.001276199 0.000151771 -0.000042001 12 1 -0.000266469 0.000086062 -0.000040504 13 1 0.001030302 -0.000350522 0.000537747 14 1 0.000150906 -0.000430974 -0.000084467 15 6 0.003694693 0.000564211 -0.001338278 16 1 0.000378264 -0.000386647 -0.000132042 17 6 -0.000595834 -0.002745375 -0.000538993 18 1 -0.000472957 0.001106078 0.000033018 19 1 -0.003359805 0.001709559 -0.001218142 20 1 -0.000309158 -0.000313825 0.000153173 21 8 -0.000174686 -0.000390708 0.000391736 22 8 0.001916457 -0.000465706 -0.000285863 ------------------------------------------------------------------- Cartesian Forces: Max 0.003694693 RMS 0.001082670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004535801 RMS 0.001437120 Search for a saddle point. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17070 -0.00463 0.00366 0.00391 0.01255 Eigenvalues --- 0.01486 0.01550 0.01874 0.02702 0.02902 Eigenvalues --- 0.03779 0.04876 0.05439 0.06021 0.06049 Eigenvalues --- 0.06071 0.06200 0.06395 0.08510 0.09038 Eigenvalues --- 0.09183 0.10536 0.11049 0.11339 0.11499 Eigenvalues --- 0.12999 0.13899 0.14312 0.14486 0.14545 Eigenvalues --- 0.14845 0.15003 0.15130 0.18130 0.18727 Eigenvalues --- 0.21730 0.23460 0.24752 0.25745 0.25865 Eigenvalues --- 0.26104 0.26223 0.26268 0.26759 0.27330 Eigenvalues --- 0.27698 0.28463 0.29876 0.33713 0.35762 Eigenvalues --- 0.37228 0.39980 0.41358 0.46764 0.50306 Eigenvalues --- 0.62168 0.66790 0.89564 0.92534 0.93845 Eigenvectors required to have negative eigenvalues: D6 D15 A28 A30 D16 1 -0.33037 -0.32878 0.31615 0.31614 -0.29088 D5 R20 R2 R5 D8 1 -0.28135 0.23037 -0.21795 -0.21075 -0.18377 RFO step: Lambda0=6.052587116D-05 Lambda=-4.84810645D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20987541 RMS(Int)= 0.03392432 Iteration 2 RMS(Cart)= 0.06472372 RMS(Int)= 0.00507184 Iteration 3 RMS(Cart)= 0.00524232 RMS(Int)= 0.00004797 Iteration 4 RMS(Cart)= 0.00002268 RMS(Int)= 0.00004530 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80761 0.00013 0.00000 0.00149 0.00149 2.80910 R2 2.67725 0.00221 0.00000 0.00674 0.00674 2.68399 R3 2.08187 0.00003 0.00000 0.00133 0.00133 2.08320 R4 2.80163 -0.00050 0.00000 0.00336 0.00336 2.80499 R5 2.67834 -0.00149 0.00000 0.00831 0.00831 2.68665 R6 2.07614 0.00040 0.00000 -0.00371 -0.00371 2.07244 R7 2.61132 -0.00029 0.00000 0.00174 0.00174 2.61306 R8 2.28199 0.00032 0.00000 -0.00222 -0.00222 2.27977 R9 2.74859 -0.00002 0.00000 -0.00117 -0.00117 2.74743 R10 2.60378 -0.00011 0.00000 -0.00035 -0.00035 2.60344 R11 2.29022 -0.00018 0.00000 0.00043 0.00043 2.29065 R12 2.72239 -0.00045 0.00000 0.00269 0.00269 2.72508 R13 2.06987 -0.00009 0.00000 -0.00115 -0.00115 2.06873 R14 2.06956 0.00018 0.00000 0.00314 0.00314 2.07270 R15 2.06701 0.00028 0.00000 -0.00028 -0.00028 2.06672 R16 2.07961 0.00010 0.00000 -0.00197 -0.00197 2.07763 R17 2.06525 0.00074 0.00000 0.00930 0.00930 2.07455 R18 2.06495 0.00009 0.00000 -0.00117 -0.00117 2.06378 R19 2.03284 -0.00009 0.00000 0.00143 0.00143 2.03427 R20 2.63251 -0.00268 0.00000 -0.01303 -0.01303 2.61948 R21 2.03691 0.00001 0.00000 -0.00077 -0.00077 2.03615 A1 2.25162 0.00150 0.00000 0.02236 0.02234 2.27396 A2 1.92634 0.00000 0.00000 -0.00770 -0.00772 1.91862 A3 2.06903 -0.00150 0.00000 -0.01831 -0.01831 2.05071 A4 2.15223 -0.00454 0.00000 -0.03489 -0.03493 2.11730 A5 1.94235 0.00264 0.00000 0.02414 0.02407 1.96642 A6 2.13287 0.00179 0.00000 0.00560 0.00558 2.13845 A7 1.93177 -0.00255 0.00000 -0.01869 -0.01870 1.91307 A8 2.23050 0.00073 0.00000 0.01182 0.01181 2.24231 A9 2.12075 0.00184 0.00000 0.00698 0.00697 2.12772 A10 2.02517 0.00148 0.00000 0.00753 0.00753 2.03270 A11 2.15446 0.00014 0.00000 -0.00027 -0.00029 2.15417 A12 2.14505 -0.00023 0.00000 -0.00412 -0.00415 2.14090 A13 1.97764 0.00025 0.00000 0.00565 0.00563 1.98326 A14 2.15930 -0.00232 0.00000 -0.01771 -0.01771 2.14159 A15 1.89401 -0.00021 0.00000 -0.02633 -0.02630 1.86770 A16 1.92847 -0.00024 0.00000 0.01988 0.01987 1.94834 A17 1.79052 0.00053 0.00000 0.00662 0.00655 1.79707 A18 1.93001 0.00011 0.00000 0.00077 0.00083 1.93084 A19 1.95956 -0.00024 0.00000 0.00061 0.00059 1.96014 A20 1.95592 0.00005 0.00000 -0.00158 -0.00168 1.95423 A21 1.77151 0.00038 0.00000 0.00497 0.00496 1.77647 A22 1.92628 -0.00160 0.00000 -0.02203 -0.02204 1.90424 A23 1.93609 0.00022 0.00000 0.00611 0.00609 1.94218 A24 1.92504 0.00039 0.00000 0.00489 0.00488 1.92992 A25 1.93328 0.00023 0.00000 0.00198 0.00195 1.93523 A26 1.96279 0.00037 0.00000 0.00393 0.00391 1.96671 A27 2.19988 -0.00103 0.00000 -0.00698 -0.00701 2.19287 A28 1.80863 0.00176 0.00000 0.01081 0.01078 1.81941 A29 2.26357 -0.00060 0.00000 -0.00196 -0.00199 2.26158 A30 1.81179 0.00138 0.00000 -0.00552 -0.00567 1.80612 A31 2.19344 -0.00032 0.00000 0.00585 0.00570 2.19913 A32 2.27653 -0.00125 0.00000 -0.00190 -0.00204 2.27450 D1 0.32002 -0.00076 0.00000 0.06672 0.06671 0.38673 D2 -2.94736 0.00097 0.00000 0.08013 0.08011 -2.86726 D3 -2.52653 -0.00043 0.00000 0.08539 0.08541 -2.44111 D4 0.48928 0.00130 0.00000 0.09880 0.09881 0.58808 D5 -2.09905 -0.00265 0.00000 -0.03066 -0.03069 -2.12975 D6 1.18984 -0.00349 0.00000 -0.04305 -0.04306 1.14679 D7 0.72700 -0.00273 0.00000 -0.04839 -0.04838 0.67862 D8 -2.26729 -0.00357 0.00000 -0.06078 -0.06075 -2.32803 D9 0.14124 0.00061 0.00000 0.15722 0.15727 0.29851 D10 -2.98120 -0.00015 0.00000 0.15114 0.15119 -2.83001 D11 2.93621 0.00085 0.00000 0.14439 0.14434 3.08055 D12 -0.18622 0.00009 0.00000 0.13831 0.13826 -0.04797 D13 -2.54907 0.00257 0.00000 0.06560 0.06569 -2.48338 D14 0.54002 -0.00086 0.00000 0.03659 0.03660 0.57662 D15 0.97594 0.00235 0.00000 0.07756 0.07756 1.05349 D16 -2.21816 -0.00108 0.00000 0.04855 0.04846 -2.16970 D17 3.13623 -0.00071 0.00000 -0.05690 -0.05689 3.07934 D18 -0.02312 -0.00001 0.00000 -0.05118 -0.05119 -0.07431 D19 -1.31121 0.00005 0.00000 -0.37645 -0.37638 -1.68759 D20 0.80757 -0.00009 0.00000 -0.38008 -0.38022 0.42735 D21 2.89551 0.00016 0.00000 -0.36890 -0.36883 2.52669 D22 -0.12265 -0.00012 0.00000 -0.11334 -0.11332 -0.23597 D23 3.13389 -0.00167 0.00000 -0.12500 -0.12502 3.00887 D24 3.03021 -0.00039 0.00000 -0.00017 -0.00015 3.03006 D25 -1.21191 -0.00042 0.00000 -0.00117 -0.00118 -1.21309 D26 0.97551 -0.00096 0.00000 -0.00778 -0.00779 0.96772 D27 0.37496 -0.00327 0.00000 -0.04257 -0.04251 0.33244 D28 -2.71060 0.00034 0.00000 -0.01193 -0.01196 -2.72255 D29 -2.61179 -0.00411 0.00000 -0.05507 -0.05503 -2.66682 D30 0.58585 -0.00050 0.00000 -0.02442 -0.02448 0.56137 Item Value Threshold Converged? Maximum Force 0.004536 0.000450 NO RMS Force 0.001437 0.000300 NO Maximum Displacement 0.737455 0.001800 NO RMS Displacement 0.232780 0.001200 NO Predicted change in Energy=-2.865213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.815900 -0.909692 0.158407 2 6 0 0.212618 -1.382611 -0.219650 3 6 0 1.472130 -0.722772 0.206376 4 8 0 1.720388 0.370225 -0.603427 5 6 0 -1.434081 0.266593 0.983200 6 8 0 -1.312976 1.541839 0.476166 7 6 0 2.881857 1.176682 -0.265243 8 1 0 2.522849 2.020229 0.333055 9 1 0 3.627935 0.597334 0.292208 10 1 0 3.255627 1.491059 -1.243794 11 6 0 -1.265572 1.816517 -0.938688 12 1 0 -1.288340 2.915597 -0.954926 13 1 0 -0.316266 1.444225 -1.345373 14 1 0 -2.135420 1.401531 -1.452344 15 6 0 -1.722180 -1.117799 -1.243440 16 1 0 -2.543316 -1.351244 -1.899235 17 6 0 -0.359308 -1.128778 -1.496264 18 1 0 0.183412 -0.915721 -2.402371 19 1 0 -2.505732 -1.557278 0.724103 20 1 0 -0.001215 -2.294028 0.351590 21 8 0 2.220949 -1.039166 1.097766 22 8 0 -1.311306 0.208905 2.187748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.116946 0.000000 3 C 3.293688 1.484337 0.000000 4 O 3.837175 2.343734 1.382771 0.000000 5 C 1.486511 2.622659 3.166759 3.532535 0.000000 6 O 2.522679 3.371054 3.599732 3.426296 1.377680 7 C 5.157650 3.698229 2.411987 1.453875 4.584125 8 H 5.238290 4.149936 2.940087 2.059965 4.376668 9 H 5.650166 3.980776 2.529337 2.119546 5.119656 10 H 5.783611 4.308916 3.191380 2.005816 5.334059 11 C 2.989765 3.596732 3.905659 3.334684 2.474735 12 H 4.018790 4.611735 4.712383 3.956630 3.285544 13 H 3.170360 3.088361 3.209698 2.419074 2.838764 14 H 2.835201 3.845031 4.503158 4.080626 2.777019 15 C 1.420305 2.204930 3.530104 3.804617 2.637701 16 H 2.226655 3.227563 4.577378 4.777212 3.486579 17 C 2.215309 1.421715 2.533375 2.714646 3.041371 18 H 3.248825 2.232288 2.916091 2.692982 3.933985 19 H 1.102383 2.882812 4.097296 4.830911 2.131214 20 H 2.290586 1.096686 2.158860 3.312736 3.001468 21 O 4.146722 2.426300 1.206404 2.265171 3.882960 22 O 2.371519 3.263561 3.541380 4.124058 1.212162 6 7 8 9 10 6 O 0.000000 7 C 4.275471 0.000000 8 H 3.868190 1.094723 0.000000 9 H 5.033740 1.096826 1.802086 0.000000 10 H 4.881903 1.093663 1.817536 1.815670 0.000000 11 C 1.442049 4.250187 4.001370 5.191139 4.543155 12 H 1.983896 4.570562 4.121376 5.576688 4.770785 13 H 2.078693 3.386186 3.348055 4.353805 3.573644 14 H 2.101250 5.160701 5.026918 6.075068 5.395822 15 C 3.193457 5.236284 5.509340 5.824400 5.620027 16 H 3.940329 6.204261 6.481973 6.832549 6.491228 17 C 3.454296 4.163617 4.644295 4.698532 4.471582 18 H 4.069982 4.028284 4.644924 4.627616 4.071044 19 H 3.329965 6.122048 6.183697 6.515426 6.808689 20 H 4.055873 4.553945 4.998405 4.640500 5.242056 21 O 4.420023 2.684133 3.167936 2.303620 3.599375 22 O 2.169385 4.953421 4.628340 5.304720 5.854595 11 12 13 14 15 11 C 0.000000 12 H 1.099436 0.000000 13 H 1.097805 1.806188 0.000000 14 H 1.092105 1.804818 1.822796 0.000000 15 C 2.985226 4.066908 2.924201 2.561529 0.000000 16 H 3.548238 4.546715 3.616789 2.818486 1.076489 17 C 3.131608 4.184868 2.577783 3.091758 1.386168 18 H 3.421557 4.352029 2.633680 3.413091 2.239473 19 H 3.960476 4.930294 4.252707 3.691694 2.162943 20 H 4.489988 5.523031 4.117459 4.633159 2.624758 21 O 4.945493 5.671755 4.309712 5.606961 4.586469 22 O 3.515837 4.147664 3.872863 3.918136 3.701623 16 17 18 19 20 16 H 0.000000 17 C 2.231988 0.000000 18 H 2.806755 1.077482 0.000000 19 H 2.631684 3.117816 4.173479 0.000000 20 H 3.523823 2.213730 3.085144 2.637076 0.000000 21 O 5.637165 3.659884 4.051882 4.769652 2.658848 22 O 4.544815 4.033316 4.956627 2.586178 3.369345 21 22 21 O 0.000000 22 O 3.901611 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.809985 -0.893619 0.216311 2 6 0 0.221108 -1.402573 -0.095276 3 6 0 1.477824 -0.707469 0.279897 4 8 0 1.736640 0.304630 -0.626042 5 6 0 -1.433707 0.354160 0.931279 6 8 0 -1.304635 1.576208 0.308429 7 6 0 2.896528 1.137622 -0.353030 8 1 0 2.533512 2.033931 0.160067 9 1 0 3.635687 0.611966 0.263701 10 1 0 3.280747 1.358560 -1.352861 11 6 0 -1.242509 1.717240 -1.125361 12 1 0 -1.262596 2.810009 -1.244571 13 1 0 -0.290055 1.307249 -1.485798 14 1 0 -2.108146 1.257189 -1.606733 15 6 0 -1.702784 -1.232099 -1.158899 16 1 0 -2.517879 -1.524770 -1.798267 17 6 0 -0.337489 -1.268525 -1.395766 18 1 0 0.214717 -1.141913 -2.312284 19 1 0 -2.506901 -1.484504 0.833087 20 1 0 -0.000493 -2.256255 0.556521 21 8 0 2.216999 -0.940084 1.204516 22 8 0 -1.323069 0.409260 2.137124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2477478 0.7576965 0.7272260 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.3618681835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999099 0.031677 -0.006346 0.027513 Ang= 4.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138739001546 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9965 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 0.000782329 -0.000907123 0.000517655 2 6 -0.000437224 0.000695122 0.000456410 3 6 -0.000437444 -0.000288959 -0.001102390 4 8 -0.000300581 -0.000460980 0.001991093 5 6 -0.000544234 0.000147043 0.000071731 6 8 0.000398698 0.000026037 0.000004868 7 6 -0.000076309 0.000840290 -0.001844573 8 1 -0.000349450 0.000024132 0.000065257 9 1 -0.000001245 -0.000446833 -0.000147888 10 1 0.001059508 0.000792427 0.000125207 11 6 0.000008789 0.000050836 0.000007952 12 1 -0.000157362 0.000007613 -0.000026990 13 1 0.000159394 0.000023858 0.000126560 14 1 0.000081594 -0.000143795 -0.000055837 15 6 0.000073121 0.000745567 -0.000304649 16 1 0.000098190 -0.000313382 -0.000003964 17 6 0.000040208 -0.001115441 -0.000339230 18 1 -0.000072889 0.000469236 0.000052999 19 1 -0.000562164 0.000431628 -0.000174351 20 1 -0.000017834 -0.000048691 0.000050651 21 8 0.000012231 -0.000451840 0.000635873 22 8 0.000242674 -0.000076745 -0.000106383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001991093 RMS 0.000532705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002866061 RMS 0.000532315 Search for a saddle point. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17068 0.00081 0.00205 0.00373 0.01213 Eigenvalues --- 0.01434 0.01531 0.01828 0.02701 0.02891 Eigenvalues --- 0.03773 0.04877 0.05437 0.06021 0.06048 Eigenvalues --- 0.06072 0.06199 0.06375 0.08432 0.09040 Eigenvalues --- 0.09183 0.10534 0.11049 0.11335 0.11499 Eigenvalues --- 0.12980 0.13899 0.14354 0.14467 0.14541 Eigenvalues --- 0.14839 0.15007 0.15130 0.18121 0.18726 Eigenvalues --- 0.21767 0.23460 0.24730 0.25745 0.25865 Eigenvalues --- 0.26104 0.26223 0.26275 0.26757 0.27329 Eigenvalues --- 0.27698 0.28459 0.29876 0.33710 0.35762 Eigenvalues --- 0.37227 0.39982 0.41357 0.46764 0.50341 Eigenvalues --- 0.62164 0.66789 0.89564 0.92540 0.93843 Eigenvectors required to have negative eigenvalues: D6 D15 A30 A28 D16 1 -0.33035 -0.32795 0.31657 0.31595 -0.29062 D5 R20 R2 R5 D8 1 -0.28125 0.23037 -0.21797 -0.21074 -0.18421 RFO step: Lambda0=1.909257363D-09 Lambda=-3.32487883D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08896743 RMS(Int)= 0.00273161 Iteration 2 RMS(Cart)= 0.00369055 RMS(Int)= 0.00000843 Iteration 3 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80910 0.00009 0.00000 0.00091 0.00091 2.81001 R2 2.68399 0.00027 0.00000 -0.00051 -0.00051 2.68348 R3 2.08320 0.00001 0.00000 0.00044 0.00044 2.08364 R4 2.80499 -0.00016 0.00000 0.00126 0.00126 2.80625 R5 2.68665 -0.00013 0.00000 0.00037 0.00037 2.68702 R6 2.07244 0.00007 0.00000 -0.00052 -0.00052 2.07191 R7 2.61306 0.00054 0.00000 -0.00150 -0.00150 2.61155 R8 2.27977 0.00060 0.00000 -0.00001 -0.00001 2.27977 R9 2.74743 0.00076 0.00000 -0.00016 -0.00016 2.74727 R10 2.60344 -0.00001 0.00000 -0.00099 -0.00099 2.60245 R11 2.29065 -0.00008 0.00000 0.00046 0.00046 2.29111 R12 2.72508 -0.00006 0.00000 0.00012 0.00012 2.72520 R13 2.06873 0.00017 0.00000 0.00114 0.00114 2.06987 R14 2.07270 0.00016 0.00000 0.00095 0.00095 2.07365 R15 2.06672 0.00048 0.00000 0.00017 0.00017 2.06690 R16 2.07763 0.00001 0.00000 -0.00064 -0.00064 2.07700 R17 2.07455 0.00008 0.00000 0.00299 0.00299 2.07754 R18 2.06378 0.00002 0.00000 -0.00031 -0.00031 2.06347 R19 2.03427 0.00000 0.00000 0.00038 0.00038 2.03465 R20 2.61948 -0.00056 0.00000 0.00055 0.00055 2.62003 R21 2.03615 0.00001 0.00000 -0.00057 -0.00057 2.03558 A1 2.27396 0.00002 0.00000 0.00276 0.00275 2.27671 A2 1.91862 0.00005 0.00000 -0.00324 -0.00326 1.91536 A3 2.05071 -0.00015 0.00000 -0.00234 -0.00236 2.04836 A4 2.11730 -0.00075 0.00000 -0.00699 -0.00700 2.11030 A5 1.96642 0.00041 0.00000 0.00147 0.00146 1.96788 A6 2.13845 0.00026 0.00000 0.00233 0.00231 2.14076 A7 1.91307 -0.00065 0.00000 -0.00532 -0.00532 1.90775 A8 2.24231 -0.00023 0.00000 0.00072 0.00071 2.24303 A9 2.12772 0.00088 0.00000 0.00467 0.00466 2.13239 A10 2.03270 0.00287 0.00000 0.01184 0.01184 2.04455 A11 2.15417 0.00007 0.00000 0.00258 0.00258 2.15675 A12 2.14090 -0.00008 0.00000 -0.00361 -0.00362 2.13729 A13 1.98326 0.00004 0.00000 0.00062 0.00062 1.98389 A14 2.14159 -0.00028 0.00000 -0.00024 -0.00024 2.14135 A15 1.86770 -0.00066 0.00000 -0.00538 -0.00538 1.86232 A16 1.94834 -0.00085 0.00000 -0.00518 -0.00519 1.94315 A17 1.79707 0.00217 0.00000 0.01419 0.01420 1.81126 A18 1.93084 0.00024 0.00000 0.00276 0.00274 1.93359 A19 1.96014 -0.00036 0.00000 -0.00227 -0.00226 1.95788 A20 1.95423 -0.00048 0.00000 -0.00379 -0.00379 1.95045 A21 1.77647 0.00008 0.00000 0.00141 0.00141 1.77788 A22 1.90424 -0.00027 0.00000 -0.00784 -0.00784 1.89640 A23 1.94218 0.00008 0.00000 0.00417 0.00417 1.94635 A24 1.92992 0.00007 0.00000 0.00263 0.00263 1.93255 A25 1.93523 0.00001 0.00000 -0.00111 -0.00112 1.93412 A26 1.96671 0.00003 0.00000 0.00071 0.00071 1.96742 A27 2.19287 0.00006 0.00000 0.00076 0.00075 2.19362 A28 1.81941 -0.00007 0.00000 0.00137 0.00137 1.82078 A29 2.26158 0.00002 0.00000 -0.00290 -0.00291 2.25868 A30 1.80612 -0.00004 0.00000 -0.00066 -0.00067 1.80545 A31 2.19913 0.00008 0.00000 0.00189 0.00187 2.20100 A32 2.27450 -0.00011 0.00000 -0.00202 -0.00204 2.27246 D1 0.38673 -0.00052 0.00000 0.00349 0.00349 0.39022 D2 -2.86726 -0.00020 0.00000 -0.00118 -0.00118 -2.86844 D3 -2.44111 -0.00020 0.00000 0.01492 0.01492 -2.42619 D4 0.58808 0.00012 0.00000 0.01026 0.01026 0.59834 D5 -2.12975 -0.00038 0.00000 -0.00821 -0.00821 -2.13796 D6 1.14679 -0.00043 0.00000 -0.00244 -0.00244 1.14435 D7 0.67862 -0.00068 0.00000 -0.02039 -0.02040 0.65822 D8 -2.32803 -0.00074 0.00000 -0.01463 -0.01462 -2.34266 D9 0.29851 0.00050 0.00000 0.12746 0.12745 0.42596 D10 -2.83001 0.00016 0.00000 0.12108 0.12107 -2.70894 D11 3.08055 0.00035 0.00000 0.11911 0.11911 -3.08352 D12 -0.04797 0.00001 0.00000 0.11273 0.11273 0.06477 D13 -2.48338 0.00040 0.00000 -0.00295 -0.00294 -2.48632 D14 0.57662 -0.00031 0.00000 -0.01247 -0.01248 0.56414 D15 1.05349 0.00056 0.00000 0.00668 0.00669 1.06018 D16 -2.16970 -0.00015 0.00000 -0.00284 -0.00284 -2.17254 D17 3.07934 0.00014 0.00000 0.00566 0.00566 3.08500 D18 -0.07431 0.00045 0.00000 0.01152 0.01153 -0.06278 D19 -1.68759 0.00051 0.00000 -0.01492 -0.01494 -1.70253 D20 0.42735 -0.00013 0.00000 -0.01812 -0.01810 0.40925 D21 2.52669 0.00017 0.00000 -0.01677 -0.01677 2.50991 D22 -0.23597 -0.00036 0.00000 -0.06385 -0.06386 -0.29982 D23 3.00887 -0.00065 0.00000 -0.05930 -0.05930 2.94958 D24 3.03006 -0.00027 0.00000 -0.01785 -0.01785 3.01221 D25 -1.21309 -0.00026 0.00000 -0.01738 -0.01737 -1.23047 D26 0.96772 -0.00035 0.00000 -0.01920 -0.01920 0.94852 D27 0.33244 -0.00056 0.00000 -0.00684 -0.00683 0.32561 D28 -2.72255 0.00018 0.00000 0.00300 0.00299 -2.71956 D29 -2.66682 -0.00062 0.00000 -0.00118 -0.00117 -2.66799 D30 0.56137 0.00012 0.00000 0.00866 0.00865 0.57002 Item Value Threshold Converged? Maximum Force 0.002866 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.285462 0.001800 NO RMS Displacement 0.088994 0.001200 NO Predicted change in Energy=-1.777994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825349 -0.901985 0.168046 2 6 0 0.194776 -1.401990 -0.215584 3 6 0 1.469385 -0.750301 0.179268 4 8 0 1.634892 0.410400 -0.552329 5 6 0 -1.419375 0.275816 0.979910 6 8 0 -1.281135 1.545213 0.464083 7 6 0 2.799477 1.225730 -0.248205 8 1 0 2.461271 2.017639 0.428729 9 1 0 3.594206 0.628914 0.216922 10 1 0 3.104567 1.617874 -1.222600 11 6 0 -1.161497 1.802641 -0.949814 12 1 0 -1.210311 2.900105 -0.984622 13 1 0 -0.178937 1.445874 -1.290317 14 1 0 -1.988138 1.359508 -1.508946 15 6 0 -1.742880 -1.128882 -1.231316 16 1 0 -2.570183 -1.362747 -1.879501 17 6 0 -0.381883 -1.164376 -1.493408 18 1 0 0.155806 -0.968407 -2.405991 19 1 0 -2.533013 -1.523487 0.741381 20 1 0 -0.022077 -2.300946 0.373451 21 8 0 2.281298 -1.118769 0.991937 22 8 0 -1.294745 0.223820 2.184771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.116148 0.000000 3 C 3.298243 1.485003 0.000000 4 O 3.770221 2.339250 1.381975 0.000000 5 C 1.486995 2.617198 3.168419 3.419710 0.000000 6 O 2.524398 3.365453 3.593865 3.290002 1.377156 7 C 5.107784 3.700060 2.420037 1.453792 4.495478 8 H 5.193002 4.152831 2.950858 2.056354 4.289191 9 H 5.631840 3.983435 2.533480 2.116225 5.083584 10 H 5.708560 4.312835 3.201142 2.016730 5.207516 11 C 3.000886 3.556435 3.835868 3.148988 2.474173 12 H 4.020299 4.590611 4.675561 3.805350 3.284811 13 H 3.217132 3.066764 3.114456 2.215132 2.839305 14 H 2.820134 3.750169 4.388146 3.865523 2.773497 15 C 1.420034 2.204725 3.528699 3.773561 2.639574 16 H 2.227000 3.227252 4.575120 4.752693 3.490770 17 C 2.216500 1.421910 2.529129 2.726340 3.044313 18 H 3.248855 2.233248 2.908028 2.743149 3.936192 19 H 1.102617 2.893334 4.114970 4.773368 2.129454 20 H 2.291522 1.096408 2.160247 3.309686 2.993315 21 O 4.194084 2.427323 1.206401 2.267368 3.954743 22 O 2.369843 3.259392 3.551248 4.013640 1.212405 6 7 8 9 10 6 O 0.000000 7 C 4.154614 0.000000 8 H 3.772272 1.095328 0.000000 9 H 4.966855 1.097328 1.804706 0.000000 10 H 4.699422 1.093755 1.816735 1.813839 0.000000 11 C 1.442112 4.063791 3.882145 5.035437 4.278768 12 H 1.984815 4.407294 4.031974 5.448431 4.507651 13 H 2.074278 3.163134 3.201989 4.144371 3.288704 14 H 2.104087 4.952638 4.897444 5.888544 5.107288 15 C 3.199746 5.209963 5.507379 5.802735 5.571579 16 H 3.950982 6.180177 6.486174 6.808920 6.443478 17 C 3.461546 4.169435 4.680102 4.685125 4.468734 18 H 4.076814 4.057003 4.718821 4.610174 4.096884 19 H 3.325810 6.080537 6.130269 6.515421 6.745938 20 H 4.048010 4.559065 4.981993 4.656832 5.261220 21 O 4.479549 2.702432 3.191653 2.319218 3.615406 22 O 2.169570 4.866811 4.517646 5.285676 5.736506 11 12 13 14 15 11 C 0.000000 12 H 1.099099 0.000000 13 H 1.099386 1.808858 0.000000 14 H 1.091939 1.803710 1.824408 0.000000 15 C 3.001846 4.071513 3.013099 2.515813 0.000000 16 H 3.587255 4.563109 3.735444 2.808337 1.076692 17 C 3.115523 4.179134 2.625993 2.991703 1.386458 18 H 3.396240 4.341883 2.680584 3.289433 2.238442 19 H 3.975465 4.929177 4.299602 3.697637 2.161378 20 H 4.459680 5.505197 4.102609 4.561550 2.628722 21 O 4.915066 5.678861 4.223605 5.533928 4.597496 22 O 3.512272 4.149057 3.848984 3.926083 3.701388 16 17 18 19 20 16 H 0.000000 17 C 2.230936 0.000000 18 H 2.804231 1.077182 0.000000 19 H 2.626069 3.122595 4.176579 0.000000 20 H 3.528294 2.215043 3.087492 2.654169 0.000000 21 O 5.642832 3.643014 4.010766 4.837786 2.661880 22 O 4.545574 4.036013 4.959899 2.582588 3.357827 21 22 21 O 0.000000 22 O 4.001684 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.828063 -0.860470 0.236661 2 6 0 0.189599 -1.419737 -0.070490 3 6 0 1.467989 -0.744746 0.269130 4 8 0 1.654880 0.332064 -0.576688 5 6 0 -1.416007 0.390524 0.926860 6 8 0 -1.257226 1.598083 0.284093 7 6 0 2.826152 1.161623 -0.345466 8 1 0 2.490797 2.023050 0.242091 9 1 0 3.608885 0.607461 0.187789 10 1 0 3.145729 1.447374 -1.351706 11 6 0 -1.120304 1.706382 -1.147413 12 1 0 -1.155462 2.794812 -1.296088 13 1 0 -0.138775 1.305471 -1.438136 14 1 0 -1.946606 1.216866 -1.666961 15 6 0 -1.734321 -1.231948 -1.130714 16 1 0 -2.557856 -1.522547 -1.760483 17 6 0 -0.371294 -1.309382 -1.372430 18 1 0 0.177855 -1.214901 -2.294293 19 1 0 -2.548922 -1.411427 0.863219 20 1 0 -0.044029 -2.250421 0.605892 21 8 0 2.267186 -1.036002 1.124616 22 8 0 -1.304105 0.462203 2.131960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2423489 0.7781137 0.7329576 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.5223399813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.003011 -0.002274 0.006365 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138774448110 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9965 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 -0.000487575 0.000317062 -0.000431275 2 6 0.000377032 0.000019993 -0.000903139 3 6 -0.000170041 -0.000138941 0.000234731 4 8 0.000888272 -0.000448181 -0.000014380 5 6 -0.000040144 0.000020607 0.000006031 6 8 -0.000071460 0.000019327 0.000110875 7 6 0.000047791 0.000063721 -0.000106006 8 1 -0.000080533 0.000004141 0.000085531 9 1 -0.000053499 -0.000078950 -0.000055098 10 1 0.000037809 0.000058184 0.000029187 11 6 -0.000523279 0.000180587 -0.000006109 12 1 -0.000004054 -0.000018195 0.000019333 13 1 -0.000189289 -0.000016836 -0.000228249 14 1 0.000024295 0.000009841 0.000018510 15 6 0.000046754 0.000118424 0.000242451 16 1 -0.000008980 -0.000198125 0.000107305 17 6 0.000360906 -0.000307745 0.000702246 18 1 -0.000057133 0.000276073 0.000041622 19 1 -0.000083475 0.000073941 -0.000011180 20 1 -0.000066766 0.000014107 0.000064462 21 8 0.000086264 0.000064357 -0.000053186 22 8 -0.000032895 -0.000033391 0.000146336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903139 RMS 0.000246979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001818863 RMS 0.000652486 Search for a saddle point. Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17053 0.00091 0.00161 0.00367 0.01180 Eigenvalues --- 0.01514 0.01531 0.01841 0.02702 0.02975 Eigenvalues --- 0.03769 0.04883 0.05438 0.06021 0.06049 Eigenvalues --- 0.06072 0.06199 0.06387 0.08685 0.09086 Eigenvalues --- 0.09195 0.10535 0.11049 0.11351 0.11500 Eigenvalues --- 0.13025 0.13901 0.14345 0.14532 0.14545 Eigenvalues --- 0.14855 0.15017 0.15147 0.18162 0.18745 Eigenvalues --- 0.21761 0.23462 0.24837 0.25747 0.25865 Eigenvalues --- 0.26105 0.26237 0.26275 0.26760 0.27331 Eigenvalues --- 0.27698 0.28512 0.29884 0.33725 0.35764 Eigenvalues --- 0.37228 0.39994 0.41358 0.46778 0.50340 Eigenvalues --- 0.62167 0.66789 0.89613 0.92543 0.93879 Eigenvectors required to have negative eigenvalues: D6 D15 A30 A28 D16 1 -0.33093 -0.32686 0.31633 0.31594 -0.29079 D5 R20 R2 R5 D8 1 -0.28227 0.23027 -0.21790 -0.21049 -0.18601 RFO step: Lambda0=1.278810104D-05 Lambda=-3.16702088D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09066299 RMS(Int)= 0.00282129 Iteration 2 RMS(Cart)= 0.00326387 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81001 -0.00006 0.00000 -0.00023 -0.00023 2.80979 R2 2.68348 -0.00020 0.00000 0.00168 0.00168 2.68516 R3 2.08364 0.00001 0.00000 -0.00047 -0.00047 2.08317 R4 2.80625 0.00047 0.00000 0.00139 0.00139 2.80764 R5 2.68702 -0.00014 0.00000 -0.00108 -0.00108 2.68594 R6 2.07191 0.00004 0.00000 0.00184 0.00184 2.07375 R7 2.61155 -0.00020 0.00000 -0.00320 -0.00320 2.60835 R8 2.27977 0.00000 0.00000 0.00090 0.00090 2.28067 R9 2.74727 -0.00002 0.00000 0.00038 0.00038 2.74764 R10 2.60245 0.00012 0.00000 -0.00005 -0.00005 2.60240 R11 2.29111 0.00014 0.00000 -0.00009 -0.00009 2.29103 R12 2.72520 0.00016 0.00000 0.00023 0.00023 2.72542 R13 2.06987 0.00008 0.00000 0.00046 0.00046 2.07033 R14 2.07365 -0.00002 0.00000 -0.00096 -0.00096 2.07269 R15 2.06690 0.00001 0.00000 0.00011 0.00011 2.06701 R16 2.07700 -0.00002 0.00000 0.00017 0.00017 2.07717 R17 2.07754 -0.00009 0.00000 -0.00244 -0.00244 2.07509 R18 2.06347 -0.00003 0.00000 0.00031 0.00031 2.06377 R19 2.03465 -0.00001 0.00000 -0.00082 -0.00082 2.03384 R20 2.62003 0.00135 0.00000 0.00044 0.00044 2.62047 R21 2.03558 -0.00001 0.00000 -0.00026 -0.00026 2.03532 A1 2.27671 0.00006 0.00000 -0.00621 -0.00622 2.27049 A2 1.91536 -0.00037 0.00000 0.00147 0.00146 1.91682 A3 2.04836 0.00025 0.00000 0.00286 0.00285 2.05121 A4 2.11030 0.00126 0.00000 0.00476 0.00474 2.11504 A5 1.96788 -0.00091 0.00000 -0.00720 -0.00722 1.96066 A6 2.14076 -0.00043 0.00000 -0.00127 -0.00129 2.13947 A7 1.90775 0.00106 0.00000 0.00455 0.00454 1.91229 A8 2.24303 -0.00040 0.00000 -0.00417 -0.00418 2.23885 A9 2.13239 -0.00066 0.00000 -0.00043 -0.00044 2.13195 A10 2.04455 -0.00008 0.00000 -0.00217 -0.00217 2.04238 A11 2.15675 -0.00040 0.00000 -0.00302 -0.00302 2.15373 A12 2.13729 0.00021 0.00000 0.00311 0.00311 2.14040 A13 1.98389 0.00013 0.00000 0.00035 0.00035 1.98423 A14 2.14135 0.00031 0.00000 -0.00083 -0.00083 2.14052 A15 1.86232 -0.00010 0.00000 0.00633 0.00634 1.86866 A16 1.94315 -0.00017 0.00000 -0.00523 -0.00523 1.93792 A17 1.81126 0.00016 0.00000 -0.00297 -0.00297 1.80829 A18 1.93359 0.00007 0.00000 0.00064 0.00064 1.93423 A19 1.95788 0.00002 0.00000 -0.00104 -0.00103 1.95685 A20 1.95045 0.00001 0.00000 0.00209 0.00208 1.95253 A21 1.77788 -0.00006 0.00000 -0.00025 -0.00026 1.77763 A22 1.89640 0.00041 0.00000 0.00255 0.00255 1.89895 A23 1.94635 -0.00011 0.00000 -0.00050 -0.00050 1.94585 A24 1.93255 -0.00001 0.00000 0.00136 0.00136 1.93391 A25 1.93412 -0.00002 0.00000 0.00005 0.00005 1.93417 A26 1.96742 -0.00018 0.00000 -0.00285 -0.00285 1.96457 A27 2.19362 -0.00083 0.00000 0.00169 0.00168 2.19530 A28 1.82078 0.00182 0.00000 -0.00556 -0.00558 1.81519 A29 2.25868 -0.00106 0.00000 0.00240 0.00238 2.26106 A30 1.80545 0.00146 0.00000 -0.00194 -0.00194 1.80350 A31 2.20100 -0.00063 0.00000 0.00152 0.00151 2.20251 A32 2.27246 -0.00072 0.00000 -0.00018 -0.00018 2.27228 D1 0.39022 0.00118 0.00000 0.00300 0.00300 0.39322 D2 -2.86844 0.00051 0.00000 0.00792 0.00792 -2.86052 D3 -2.42619 0.00136 0.00000 0.00910 0.00909 -2.41710 D4 0.59834 0.00069 0.00000 0.01401 0.01401 0.61235 D5 -2.13796 0.00091 0.00000 0.00920 0.00920 -2.12876 D6 1.14435 0.00141 0.00000 0.01923 0.01923 1.16358 D7 0.65822 0.00062 0.00000 0.00235 0.00235 0.66057 D8 -2.34266 0.00112 0.00000 0.01238 0.01238 -2.33028 D9 0.42596 -0.00038 0.00000 0.02696 0.02696 0.45292 D10 -2.70894 0.00010 0.00000 0.03498 0.03497 -2.67397 D11 -3.08352 -0.00073 0.00000 0.01631 0.01632 -3.06720 D12 0.06477 -0.00025 0.00000 0.02433 0.02433 0.08910 D13 -2.48632 -0.00167 0.00000 -0.02139 -0.02139 -2.50771 D14 0.56414 -0.00047 0.00000 -0.02773 -0.02774 0.53640 D15 1.06018 -0.00123 0.00000 -0.00860 -0.00859 1.05159 D16 -2.17254 -0.00003 0.00000 -0.01494 -0.01494 -2.18748 D17 3.08500 0.00020 0.00000 0.00685 0.00686 3.09186 D18 -0.06278 -0.00025 0.00000 -0.00058 -0.00059 -0.06337 D19 -1.70253 0.00013 0.00000 0.09806 0.09807 -1.60446 D20 0.40925 0.00004 0.00000 0.09981 0.09980 0.50905 D21 2.50991 0.00007 0.00000 0.09784 0.09785 2.60777 D22 -0.29982 0.00081 0.00000 0.05872 0.05872 -0.24110 D23 2.94958 0.00141 0.00000 0.05400 0.05401 3.00358 D24 3.01221 0.00001 0.00000 -0.01843 -0.01843 2.99378 D25 -1.23047 0.00013 0.00000 -0.01598 -0.01598 -1.24644 D26 0.94852 0.00012 0.00000 -0.01812 -0.01812 0.93040 D27 0.32561 0.00099 0.00000 0.00827 0.00827 0.33388 D28 -2.71956 -0.00029 0.00000 0.01486 0.01485 -2.70471 D29 -2.66799 0.00148 0.00000 0.01894 0.01894 -2.64905 D30 0.57002 0.00019 0.00000 0.02553 0.02553 0.59555 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.272017 0.001800 NO RMS Displacement 0.091306 0.001200 NO Predicted change in Energy=-1.588255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801531 -0.884336 0.169383 2 6 0 0.209605 -1.394125 -0.208293 3 6 0 1.496232 -0.767003 0.190110 4 8 0 1.678038 0.404362 -0.517014 5 6 0 -1.411808 0.311584 0.962281 6 8 0 -1.306884 1.575577 0.425812 7 6 0 2.863120 1.186976 -0.205264 8 1 0 2.577941 1.907749 0.568972 9 1 0 3.679712 0.543009 0.143295 10 1 0 3.105716 1.675420 -1.153419 11 6 0 -1.279786 1.817568 -0.995715 12 1 0 -1.349992 2.913640 -1.039479 13 1 0 -0.317042 1.472144 -1.395230 14 1 0 -2.132083 1.353702 -1.496820 15 6 0 -1.722748 -1.120140 -1.229622 16 1 0 -2.548850 -1.367527 -1.873589 17 6 0 -0.360760 -1.154512 -1.487930 18 1 0 0.179597 -0.951386 -2.397204 19 1 0 -2.497083 -1.509469 0.753019 20 1 0 -0.017056 -2.291628 0.381077 21 8 0 2.309366 -1.169618 0.985891 22 8 0 -1.267549 0.279656 2.165603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.108836 0.000000 3 C 3.299914 1.485737 0.000000 4 O 3.773498 2.342256 1.380281 0.000000 5 C 1.486875 2.628434 3.196294 3.426963 0.000000 6 O 2.522222 3.394253 3.660696 3.342219 1.377129 7 C 5.117583 3.701788 2.417176 1.453991 4.517132 8 H 5.209144 4.137092 2.909971 2.061398 4.315151 9 H 5.664099 3.989705 2.546745 2.112328 5.162158 10 H 5.690627 4.324677 3.218842 2.014662 5.171486 11 C 2.988304 3.626747 3.973974 3.312859 2.473695 12 H 4.011217 4.656185 4.812486 3.967167 3.283529 13 H 3.194483 3.146693 3.288624 2.427296 2.846624 14 H 2.809683 3.833323 4.528553 4.047010 2.766222 15 C 1.420925 2.202765 3.535842 3.794374 2.636467 16 H 2.228384 3.222265 4.580630 4.779798 3.486321 17 C 2.212578 1.421338 2.532667 2.743988 3.042642 18 H 3.242951 2.233439 2.908903 2.760162 3.926041 19 H 1.102368 2.874645 4.100571 4.765226 2.130222 20 H 2.282463 1.097380 2.156615 3.308818 3.009958 21 O 4.200898 2.426000 1.206877 2.265990 4.005203 22 O 2.371689 3.258667 3.554793 3.986035 1.212359 6 7 8 9 10 6 O 0.000000 7 C 4.235351 0.000000 8 H 3.901627 1.095574 0.000000 9 H 5.100211 1.096818 1.804887 0.000000 10 H 4.687748 1.093815 1.816357 1.814744 0.000000 11 C 1.442231 4.264520 4.163945 5.245805 4.390639 12 H 1.984780 4.628996 4.362062 5.684785 4.625960 13 H 2.075253 3.407458 3.525445 4.382282 3.437305 14 H 2.103971 5.162167 5.172890 6.092961 5.258894 15 C 3.190657 5.234719 5.558685 5.817005 5.579878 16 H 3.935934 6.212746 6.555724 6.820040 6.461601 17 C 3.465680 4.185833 4.716381 4.676312 4.487413 18 H 4.069961 4.071669 4.767064 4.575823 4.124231 19 H 3.322822 6.076257 6.121039 6.537372 6.720818 20 H 4.076878 4.554107 4.940049 4.664525 5.276728 21 O 4.574609 2.697967 3.117073 2.349661 3.647611 22 O 2.169754 4.848367 4.470762 5.351120 5.664761 11 12 13 14 15 11 C 0.000000 12 H 1.099190 0.000000 13 H 1.098092 1.808716 0.000000 14 H 1.092103 1.803949 1.821736 0.000000 15 C 2.980111 4.055427 2.953536 2.521675 0.000000 16 H 3.539211 4.523427 3.643285 2.778621 1.076260 17 C 3.149627 4.210648 2.628655 3.070636 1.386693 18 H 3.429443 4.372812 2.669101 3.386442 2.238447 19 H 3.950830 4.908438 4.272888 3.659611 2.163802 20 H 4.513927 5.557834 4.172678 4.613922 2.622237 21 O 5.072678 5.845171 4.421161 5.679566 4.600967 22 O 3.515573 4.149364 3.873632 3.913354 3.700567 16 17 18 19 20 16 H 0.000000 17 C 2.232005 0.000000 18 H 2.809229 1.077045 0.000000 19 H 2.630950 3.116364 4.171328 0.000000 20 H 3.513896 2.214577 3.090917 2.626909 0.000000 21 O 5.640749 3.639999 4.003607 4.824073 2.652724 22 O 4.546429 4.028326 4.942561 2.590003 3.370426 21 22 21 O 0.000000 22 O 4.035646 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.766847 -0.929311 0.276755 2 6 0 0.255316 -1.404578 -0.086795 3 6 0 1.524926 -0.701968 0.232334 4 8 0 1.656875 0.406078 -0.580070 5 6 0 -1.407724 0.345542 0.952459 6 8 0 -1.353481 1.558669 0.302946 7 6 0 2.818505 1.252284 -0.359522 8 1 0 2.519237 2.030264 0.351440 9 1 0 3.661342 0.669702 0.031930 10 1 0 3.031381 1.660802 -1.351604 11 6 0 -1.353889 1.672010 -1.134825 12 1 0 -1.462246 2.756734 -1.275711 13 1 0 -0.385339 1.323822 -1.517555 14 1 0 -2.196453 1.136935 -1.578073 15 6 0 -1.698908 -1.287814 -1.096521 16 1 0 -2.524650 -1.619455 -1.701914 17 6 0 -0.340153 -1.300476 -1.373178 18 1 0 0.180596 -1.162628 -2.305832 19 1 0 -2.432601 -1.521742 0.925610 20 1 0 0.067558 -2.252146 0.584486 21 8 0 2.362062 -1.004027 1.047513 22 8 0 -1.246228 0.427227 2.151234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2451747 0.7637424 0.7176057 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.1453284749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 -0.003947 -0.012036 -0.020372 Ang= -2.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138818123881 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9965 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 0.000315632 -0.000169214 0.000387805 2 6 -0.000333110 0.000135893 0.000444824 3 6 -0.000001654 0.000277308 0.000204894 4 8 -0.000245333 0.000016253 -0.000687185 5 6 0.000067130 -0.000000452 0.000042149 6 8 -0.000143655 0.000042471 0.000046028 7 6 -0.000000731 -0.000103652 0.000281240 8 1 0.000015418 0.000002701 -0.000015954 9 1 0.000104089 0.000059805 0.000004460 10 1 -0.000184513 -0.000058857 0.000014893 11 6 0.000158076 -0.000147220 -0.000026634 12 1 0.000061446 0.000020541 -0.000006436 13 1 0.000035923 -0.000028178 0.000153228 14 1 -0.000034545 0.000023551 0.000005076 15 6 0.000445945 -0.000310904 -0.000255492 16 1 -0.000002534 0.000184641 -0.000063848 17 6 -0.000318655 0.000297741 -0.000196425 18 1 0.000002485 -0.000220748 -0.000054329 19 1 -0.000247977 0.000150444 -0.000132637 20 1 0.000112294 -0.000179904 -0.000207376 21 8 -0.000088172 0.000049177 0.000116337 22 8 0.000282440 -0.000041398 -0.000054617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687185 RMS 0.000194123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014912 RMS 0.000361925 Search for a saddle point. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17102 -0.00162 0.00202 0.00416 0.00991 Eigenvalues --- 0.01534 0.01611 0.01858 0.02701 0.02960 Eigenvalues --- 0.03770 0.04883 0.05434 0.06021 0.06048 Eigenvalues --- 0.06072 0.06197 0.06374 0.08737 0.09114 Eigenvalues --- 0.09188 0.10534 0.11049 0.11355 0.11500 Eigenvalues --- 0.13056 0.13900 0.14348 0.14539 0.14560 Eigenvalues --- 0.14862 0.15013 0.15143 0.18169 0.18751 Eigenvalues --- 0.21767 0.23460 0.24912 0.25749 0.25865 Eigenvalues --- 0.26106 0.26239 0.26284 0.26760 0.27332 Eigenvalues --- 0.27698 0.28571 0.29886 0.33725 0.35766 Eigenvalues --- 0.37228 0.39993 0.41362 0.46790 0.50342 Eigenvalues --- 0.62147 0.66788 0.89652 0.92544 0.93900 Eigenvectors required to have negative eigenvalues: D6 D15 A28 A30 D16 1 -0.33284 -0.32417 0.31769 0.31738 -0.28628 D5 R20 R2 R5 D8 1 -0.28234 0.22983 -0.21804 -0.21022 -0.18554 RFO step: Lambda0=4.548695769D-06 Lambda=-1.63439203D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10708680 RMS(Int)= 0.04503567 Iteration 2 RMS(Cart)= 0.07490910 RMS(Int)= 0.00928553 Iteration 3 RMS(Cart)= 0.01418666 RMS(Int)= 0.00022321 Iteration 4 RMS(Cart)= 0.00028443 RMS(Int)= 0.00003901 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80979 0.00009 0.00000 -0.00048 -0.00048 2.80931 R2 2.68516 0.00036 0.00000 -0.00035 -0.00035 2.68480 R3 2.08317 0.00000 0.00000 0.00080 0.00080 2.08397 R4 2.80764 -0.00027 0.00000 -0.00092 -0.00092 2.80672 R5 2.68594 -0.00014 0.00000 0.00076 0.00076 2.68670 R6 2.07375 0.00001 0.00000 -0.00220 -0.00220 2.07155 R7 2.60835 0.00009 0.00000 0.00502 0.00502 2.61338 R8 2.28067 0.00000 0.00000 -0.00176 -0.00176 2.27891 R9 2.74764 -0.00005 0.00000 -0.00018 -0.00018 2.74747 R10 2.60240 -0.00014 0.00000 -0.00111 -0.00111 2.60129 R11 2.29103 -0.00002 0.00000 0.00056 0.00056 2.29159 R12 2.72542 -0.00014 0.00000 0.00077 0.00077 2.72619 R13 2.07033 -0.00001 0.00000 0.00083 0.00083 2.07116 R14 2.07269 0.00004 0.00000 -0.00378 -0.00378 2.06891 R15 2.06701 -0.00008 0.00000 0.00008 0.00008 2.06709 R16 2.07717 0.00002 0.00000 -0.00032 -0.00032 2.07685 R17 2.07509 -0.00002 0.00000 0.00142 0.00142 2.07651 R18 2.06377 0.00001 0.00000 -0.00059 -0.00059 2.06319 R19 2.03384 0.00000 0.00000 0.00095 0.00095 2.03478 R20 2.62047 -0.00091 0.00000 -0.00210 -0.00210 2.61837 R21 2.03532 0.00001 0.00000 0.00008 0.00008 2.03540 A1 2.27049 0.00027 0.00000 0.01407 0.01404 2.28453 A2 1.91682 0.00005 0.00000 -0.00153 -0.00155 1.91527 A3 2.05121 -0.00028 0.00000 -0.00875 -0.00879 2.04242 A4 2.11504 -0.00068 0.00000 -0.01125 -0.01127 2.10377 A5 1.96066 0.00053 0.00000 0.01279 0.01278 1.97344 A6 2.13947 0.00021 0.00000 0.00320 0.00318 2.14265 A7 1.91229 -0.00070 0.00000 -0.00861 -0.00861 1.90369 A8 2.23885 0.00032 0.00000 0.01039 0.01039 2.24924 A9 2.13195 0.00039 0.00000 -0.00180 -0.00180 2.13015 A10 2.04238 -0.00015 0.00000 -0.01369 -0.01369 2.02869 A11 2.15373 0.00012 0.00000 -0.00001 -0.00003 2.15370 A12 2.14040 -0.00004 0.00000 -0.00022 -0.00024 2.14016 A13 1.98423 -0.00005 0.00000 0.00129 0.00127 1.98550 A14 2.14052 -0.00034 0.00000 -0.00744 -0.00744 2.13308 A15 1.86866 0.00003 0.00000 0.03036 0.03041 1.89907 A16 1.93792 0.00024 0.00000 -0.01346 -0.01351 1.92441 A17 1.80829 -0.00031 0.00000 -0.02092 -0.02095 1.78734 A18 1.93423 -0.00002 0.00000 -0.00092 -0.00090 1.93333 A19 1.95685 0.00001 0.00000 -0.00321 -0.00311 1.95374 A20 1.95253 0.00005 0.00000 0.00772 0.00757 1.96010 A21 1.77763 0.00004 0.00000 0.00110 0.00110 1.77872 A22 1.89895 -0.00026 0.00000 -0.00627 -0.00627 1.89268 A23 1.94585 0.00005 0.00000 0.00100 0.00100 1.94685 A24 1.93391 0.00002 0.00000 -0.00078 -0.00078 1.93313 A25 1.93417 0.00004 0.00000 0.00142 0.00142 1.93559 A26 1.96457 0.00010 0.00000 0.00312 0.00312 1.96769 A27 2.19530 0.00041 0.00000 -0.00468 -0.00474 2.19056 A28 1.81519 -0.00098 0.00000 0.00836 0.00830 1.82350 A29 2.26106 0.00059 0.00000 -0.00087 -0.00092 2.26013 A30 1.80350 -0.00101 0.00000 0.00057 0.00057 1.80407 A31 2.20251 0.00047 0.00000 0.00001 0.00001 2.20252 A32 2.27228 0.00047 0.00000 -0.00056 -0.00056 2.27172 D1 0.39322 -0.00027 0.00000 0.03065 0.03067 0.42389 D2 -2.86052 0.00009 0.00000 0.04299 0.04301 -2.81751 D3 -2.41710 -0.00036 0.00000 0.01932 0.01930 -2.39780 D4 0.61235 0.00000 0.00000 0.03166 0.03164 0.64399 D5 -2.12876 -0.00052 0.00000 -0.01703 -0.01702 -2.14578 D6 1.16358 -0.00070 0.00000 -0.03522 -0.03519 1.12839 D7 0.66057 -0.00036 0.00000 -0.00344 -0.00347 0.65710 D8 -2.33028 -0.00054 0.00000 -0.02163 -0.02164 -2.35192 D9 0.45292 -0.00019 0.00000 0.04286 0.04285 0.49577 D10 -2.67397 -0.00029 0.00000 0.04394 0.04394 -2.63003 D11 -3.06720 0.00004 0.00000 0.05664 0.05664 -3.01056 D12 0.08910 -0.00007 0.00000 0.05772 0.05773 0.14683 D13 -2.50771 0.00095 0.00000 0.03179 0.03179 -2.47592 D14 0.53640 0.00023 0.00000 0.03192 0.03192 0.56832 D15 1.05159 0.00066 0.00000 0.01499 0.01500 1.06659 D16 -2.18748 -0.00006 0.00000 0.01512 0.01513 -2.17235 D17 3.09186 -0.00020 0.00000 -0.02838 -0.02838 3.06348 D18 -0.06337 -0.00010 0.00000 -0.02926 -0.02925 -0.09263 D19 -1.60446 -0.00004 0.00000 0.42293 0.42287 -1.18159 D20 0.50905 0.00010 0.00000 0.43311 0.43297 0.94202 D21 2.60777 0.00009 0.00000 0.42319 0.42340 3.03117 D22 -0.24110 -0.00018 0.00000 0.00299 0.00299 -0.23811 D23 3.00358 -0.00052 0.00000 -0.00828 -0.00828 2.99530 D24 2.99378 0.00011 0.00000 0.00070 0.00070 2.99448 D25 -1.24644 0.00004 0.00000 -0.00221 -0.00221 -1.24865 D26 0.93040 0.00002 0.00000 -0.00202 -0.00202 0.92837 D27 0.33388 -0.00075 0.00000 -0.01706 -0.01705 0.31683 D28 -2.70471 0.00001 0.00000 -0.01725 -0.01724 -2.72194 D29 -2.64905 -0.00091 0.00000 -0.03580 -0.03581 -2.68486 D30 0.59555 -0.00015 0.00000 -0.03599 -0.03600 0.55955 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.768560 0.001800 NO RMS Displacement 0.178086 0.001200 NO Predicted change in Energy=-6.336376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.819426 -0.858833 0.160572 2 6 0 0.192660 -1.416329 -0.175271 3 6 0 1.473016 -0.765671 0.203283 4 8 0 1.614851 0.406092 -0.517395 5 6 0 -1.381369 0.324501 0.946621 6 8 0 -1.216991 1.577738 0.401413 7 6 0 2.772716 1.223608 -0.193622 8 1 0 2.648135 1.628088 0.817376 9 1 0 3.688755 0.628097 -0.263409 10 1 0 2.727774 2.007040 -0.955684 11 6 0 -1.175694 1.797045 -1.023861 12 1 0 -1.194613 2.894188 -1.085228 13 1 0 -0.225513 1.401729 -1.409011 14 1 0 -2.045648 1.364040 -1.521548 15 6 0 -1.722152 -1.140584 -1.228546 16 1 0 -2.548677 -1.369101 -1.879740 17 6 0 -0.360410 -1.223289 -1.470721 18 1 0 0.192867 -1.078426 -2.383418 19 1 0 -2.560657 -1.435982 0.738171 20 1 0 -0.050056 -2.283199 0.450279 21 8 0 2.310344 -1.141009 0.985784 22 8 0 -1.233758 0.291902 2.149817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114730 0.000000 3 C 3.294037 1.485251 0.000000 4 O 3.722086 2.336855 1.382939 0.000000 5 C 1.486622 2.601288 3.144605 3.335765 0.000000 6 O 2.521470 3.359185 3.573089 3.199421 1.376545 7 C 5.054679 3.691381 2.409145 1.453896 4.400564 8 H 5.155121 4.035243 2.736438 2.083882 4.237092 9 H 5.721081 4.050941 2.658925 2.101160 5.221350 10 H 5.489652 4.330739 3.256615 1.998432 4.830606 11 C 2.978416 3.594200 3.884464 3.158860 2.468499 12 H 4.003446 4.618778 4.708617 3.795543 3.281247 13 H 3.180297 3.104583 3.190943 2.274470 2.836446 14 H 2.796760 3.814831 4.460012 3.914746 2.759305 15 C 1.420738 2.202710 3.521335 3.746136 2.644610 16 H 2.225995 3.228370 4.569150 4.726759 3.495599 17 C 2.218709 1.421739 2.524511 2.732283 3.046564 18 H 3.251066 2.233851 2.903036 2.776305 3.941520 19 H 1.102790 2.900951 4.123826 4.733344 2.129195 20 H 2.289851 1.096215 2.164174 3.307657 2.969655 21 O 4.220853 2.430727 1.205945 2.266446 3.972153 22 O 2.371560 3.218502 3.497725 3.904053 1.212656 6 7 8 9 10 6 O 0.000000 7 C 4.049350 0.000000 8 H 3.887771 1.096011 0.000000 9 H 5.040848 1.094820 1.803044 0.000000 10 H 4.193708 1.093858 1.814852 1.817749 0.000000 11 C 1.442639 4.075300 4.247396 5.060394 3.909707 12 H 1.985861 4.396078 4.470976 5.445901 4.023548 13 H 2.071628 3.240105 3.642238 4.151193 3.048576 14 H 2.104785 4.999974 5.250894 5.916747 4.849661 15 C 3.209554 5.183080 5.563341 5.773875 5.457457 16 H 3.957386 6.154864 6.577571 6.745878 6.331915 17 C 3.476259 4.175496 4.734669 4.613130 4.498574 18 H 4.098560 4.092699 4.857843 4.430337 4.240787 19 H 3.316829 6.032124 6.043701 6.657231 6.533838 20 H 4.033728 4.547565 4.765833 4.792046 5.300870 21 O 4.491678 2.682573 2.794702 2.567145 3.722063 22 O 2.170385 4.734090 4.316235 5.492523 5.317854 11 12 13 14 15 11 C 0.000000 12 H 1.099021 0.000000 13 H 1.098844 1.808708 0.000000 14 H 1.091791 1.804436 1.824000 0.000000 15 C 2.995026 4.071637 2.955648 2.542369 0.000000 16 H 3.555572 4.543168 3.646392 2.802034 1.076762 17 C 3.160189 4.218782 2.629207 3.088184 1.385580 18 H 3.462613 4.403642 2.697347 3.423362 2.237162 19 H 3.933871 4.892978 4.256276 3.634788 2.158315 20 H 4.482025 5.520248 4.131155 4.601396 2.630576 21 O 4.982298 5.732070 4.316379 5.615750 4.600466 22 O 3.512985 4.151981 3.861804 3.909932 3.701876 16 17 18 19 20 16 H 0.000000 17 C 2.230935 0.000000 18 H 2.802543 1.077087 0.000000 19 H 2.618792 3.124984 4.177805 0.000000 20 H 3.536618 2.215845 3.088742 2.665291 0.000000 21 O 5.645648 3.629616 3.979842 4.886202 2.676351 22 O 4.552502 4.020801 4.946036 2.595957 3.304652 21 22 21 O 0.000000 22 O 3.996106 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.810908 -0.853389 0.295882 2 6 0 0.196144 -1.430980 -0.036100 3 6 0 1.480661 -0.738549 0.240534 4 8 0 1.594082 0.355361 -0.597928 5 6 0 -1.362020 0.405502 0.946832 6 8 0 -1.222129 1.598278 0.274082 7 6 0 2.753368 1.207612 -0.389273 8 1 0 2.652029 1.711251 0.578880 9 1 0 3.672058 0.613075 -0.423376 10 1 0 2.682144 1.909990 -1.224806 11 6 0 -1.219941 1.673035 -1.166617 12 1 0 -1.249347 2.758286 -1.337527 13 1 0 -0.277000 1.246069 -1.535426 14 1 0 -2.099092 1.187362 -1.594661 15 6 0 -1.747760 -1.273185 -1.059950 16 1 0 -2.589173 -1.570650 -1.662407 17 6 0 -0.392200 -1.372494 -1.329071 18 1 0 0.135799 -1.317363 -2.266244 19 1 0 -2.532063 -1.373392 0.948321 20 1 0 -0.023081 -2.231689 0.679786 21 8 0 2.341202 -1.028561 1.034049 22 8 0 -1.182697 0.495142 2.142800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2409712 0.7920999 0.7368236 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.1659336575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.010172 -0.004454 0.014393 Ang= 2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138642258793 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9965 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 -0.001303531 0.000054154 -0.000684547 2 6 0.000660956 -0.000915307 -0.000569370 3 6 0.000365691 -0.000373222 -0.001117748 4 8 0.001219578 -0.000884181 0.001236099 5 6 0.000621697 -0.000154077 -0.000077108 6 8 -0.001163572 0.000233455 -0.000086554 7 6 -0.000107750 0.000436976 -0.000533077 8 1 0.000000108 -0.000029032 -0.000077782 9 1 -0.000279622 -0.000156356 -0.000022286 10 1 0.000498075 0.000425332 -0.000028052 11 6 0.000231749 0.000363918 0.000023612 12 1 -0.000059329 -0.000041171 -0.000017426 13 1 -0.000122752 0.000048509 -0.000382145 14 1 0.000035768 -0.000017118 0.000020335 15 6 -0.000795003 0.000839747 0.000746899 16 1 0.000088510 -0.000483973 0.000085216 17 6 0.000342036 0.000404528 0.000657531 18 1 -0.000012472 0.000176955 0.000047082 19 1 0.000238194 -0.000051646 0.000252266 20 1 0.000225719 -0.000088577 -0.000016519 21 8 -0.000335865 0.000223321 0.000421461 22 8 -0.000348185 -0.000012234 0.000122114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303531 RMS 0.000490131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003758186 RMS 0.001074840 Search for a saddle point. Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17176 -0.00014 0.00029 0.00390 0.00804 Eigenvalues --- 0.01534 0.01575 0.01893 0.02702 0.02983 Eigenvalues --- 0.03793 0.04877 0.05432 0.06021 0.06048 Eigenvalues --- 0.06072 0.06188 0.06328 0.08796 0.09142 Eigenvalues --- 0.09170 0.10537 0.11051 0.11361 0.11501 Eigenvalues --- 0.13067 0.13900 0.14337 0.14541 0.14571 Eigenvalues --- 0.14865 0.15011 0.15146 0.18177 0.18753 Eigenvalues --- 0.21751 0.23461 0.24930 0.25750 0.25865 Eigenvalues --- 0.26106 0.26239 0.26281 0.26762 0.27332 Eigenvalues --- 0.27698 0.28595 0.29886 0.33730 0.35763 Eigenvalues --- 0.37227 0.39995 0.41359 0.46799 0.50332 Eigenvalues --- 0.62157 0.66786 0.89672 0.92544 0.93912 Eigenvectors required to have negative eigenvalues: D6 D15 A28 A30 D16 1 -0.33472 -0.32261 0.31887 0.31842 -0.28186 D5 R20 R2 R5 D8 1 -0.27925 0.22922 -0.21783 -0.20985 -0.18477 RFO step: Lambda0=5.815271183D-05 Lambda=-6.43592308D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18052295 RMS(Int)= 0.05963638 Iteration 2 RMS(Cart)= 0.16083020 RMS(Int)= 0.02044369 Iteration 3 RMS(Cart)= 0.02968542 RMS(Int)= 0.00038948 Iteration 4 RMS(Cart)= 0.00073119 RMS(Int)= 0.00003958 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00003958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80931 -0.00011 0.00000 -0.00008 -0.00008 2.80923 R2 2.68480 -0.00060 0.00000 -0.00064 -0.00064 2.68416 R3 2.08397 0.00000 0.00000 0.00064 0.00064 2.08461 R4 2.80672 0.00099 0.00000 -0.00539 -0.00539 2.80133 R5 2.68670 0.00041 0.00000 0.00328 0.00328 2.68997 R6 2.07155 0.00001 0.00000 -0.00043 -0.00043 2.07112 R7 2.61338 -0.00034 0.00000 0.00757 0.00757 2.62095 R8 2.27891 -0.00003 0.00000 -0.00072 -0.00072 2.27818 R9 2.74747 0.00032 0.00000 -0.00126 -0.00126 2.74621 R10 2.60129 0.00058 0.00000 0.00176 0.00176 2.60306 R11 2.29159 0.00008 0.00000 -0.00042 -0.00042 2.29116 R12 2.72619 0.00041 0.00000 -0.00141 -0.00141 2.72478 R13 2.07116 -0.00008 0.00000 -0.00139 -0.00139 2.06977 R14 2.06891 -0.00015 0.00000 0.00315 0.00315 2.07206 R15 2.06709 0.00030 0.00000 -0.00051 -0.00051 2.06658 R16 2.07685 -0.00004 0.00000 0.00034 0.00034 2.07719 R17 2.07651 0.00001 0.00000 0.00251 0.00251 2.07903 R18 2.06319 -0.00003 0.00000 0.00015 0.00015 2.06334 R19 2.03478 -0.00002 0.00000 0.00041 0.00041 2.03519 R20 2.61837 0.00258 0.00000 -0.00311 -0.00311 2.61526 R21 2.03540 -0.00002 0.00000 0.00215 0.00215 2.03755 A1 2.28453 -0.00030 0.00000 -0.00211 -0.00211 2.28242 A2 1.91527 -0.00042 0.00000 -0.00063 -0.00063 1.91464 A3 2.04242 0.00059 0.00000 0.00230 0.00230 2.04472 A4 2.10377 0.00147 0.00000 0.00902 0.00899 2.11276 A5 1.97344 -0.00131 0.00000 0.00117 0.00114 1.97458 A6 2.14265 -0.00034 0.00000 -0.00511 -0.00516 2.13750 A7 1.90369 0.00195 0.00000 0.00532 0.00531 1.90900 A8 2.24924 -0.00107 0.00000 0.00043 0.00042 2.24965 A9 2.13015 -0.00088 0.00000 -0.00564 -0.00565 2.12451 A10 2.02869 0.00085 0.00000 0.00424 0.00424 2.03293 A11 2.15370 -0.00023 0.00000 0.01214 0.01214 2.16584 A12 2.14016 -0.00001 0.00000 -0.00794 -0.00794 2.13221 A13 1.98550 0.00015 0.00000 -0.00450 -0.00450 1.98100 A14 2.13308 0.00097 0.00000 0.01201 0.01201 2.14509 A15 1.89907 -0.00007 0.00000 -0.01971 -0.01968 1.87939 A16 1.92441 -0.00063 0.00000 0.01049 0.01047 1.93488 A17 1.78734 0.00104 0.00000 0.01436 0.01435 1.80169 A18 1.93333 0.00003 0.00000 -0.00289 -0.00287 1.93045 A19 1.95374 -0.00017 0.00000 0.00638 0.00643 1.96016 A20 1.96010 -0.00016 0.00000 -0.00781 -0.00787 1.95223 A21 1.77872 -0.00004 0.00000 -0.00145 -0.00145 1.77727 A22 1.89268 0.00066 0.00000 0.00558 0.00557 1.89825 A23 1.94685 -0.00018 0.00000 -0.00222 -0.00223 1.94463 A24 1.93313 -0.00009 0.00000 -0.00266 -0.00266 1.93047 A25 1.93559 -0.00008 0.00000 -0.00095 -0.00095 1.93464 A26 1.96769 -0.00024 0.00000 0.00150 0.00150 1.96919 A27 2.19056 -0.00158 0.00000 0.00014 0.00005 2.19061 A28 1.82350 0.00376 0.00000 0.00357 0.00347 1.82697 A29 2.26013 -0.00224 0.00000 -0.00051 -0.00060 2.25953 A30 1.80407 0.00346 0.00000 0.00794 0.00779 1.81186 A31 2.20252 -0.00163 0.00000 -0.00560 -0.00575 2.19677 A32 2.27172 -0.00162 0.00000 0.00056 0.00042 2.27213 D1 0.42389 0.00099 0.00000 -0.11652 -0.11652 0.30737 D2 -2.81751 -0.00018 0.00000 -0.12058 -0.12058 -2.93808 D3 -2.39780 0.00143 0.00000 -0.11532 -0.11532 -2.51312 D4 0.64399 0.00026 0.00000 -0.11938 -0.11938 0.52461 D5 -2.14578 0.00140 0.00000 0.03625 0.03625 -2.10953 D6 1.12839 0.00196 0.00000 0.01278 0.01278 1.14116 D7 0.65710 0.00077 0.00000 0.03447 0.03448 0.69158 D8 -2.35192 0.00133 0.00000 0.01101 0.01100 -2.34091 D9 0.49577 -0.00036 0.00000 -0.41858 -0.41860 0.07717 D10 -2.63003 -0.00011 0.00000 -0.42672 -0.42675 -3.05678 D11 -3.01056 -0.00098 0.00000 -0.40584 -0.40581 2.86682 D12 0.14683 -0.00073 0.00000 -0.41398 -0.41396 -0.26713 D13 -2.47592 -0.00260 0.00000 0.02495 0.02497 -2.45095 D14 0.56832 -0.00054 0.00000 0.05394 0.05389 0.62221 D15 1.06659 -0.00177 0.00000 0.00920 0.00924 1.07583 D16 -2.17235 0.00030 0.00000 0.03818 0.03816 -2.13419 D17 3.06348 0.00044 0.00000 0.03917 0.03918 3.10266 D18 -0.09263 0.00021 0.00000 0.04671 0.04670 -0.04593 D19 -1.18159 0.00016 0.00000 -0.30943 -0.30946 -1.49105 D20 0.94202 -0.00024 0.00000 -0.31911 -0.31917 0.62284 D21 3.03117 -0.00014 0.00000 -0.31541 -0.31531 2.71586 D22 -0.23811 -0.00025 0.00000 -0.02528 -0.02529 -0.26340 D23 2.99530 0.00083 0.00000 -0.02127 -0.02126 2.97404 D24 2.99448 -0.00013 0.00000 0.02311 0.02311 3.01759 D25 -1.24865 0.00002 0.00000 0.02167 0.02166 -1.22699 D26 0.92837 0.00006 0.00000 0.02604 0.02604 0.95441 D27 0.31683 0.00191 0.00000 -0.00710 -0.00707 0.30977 D28 -2.72194 -0.00029 0.00000 -0.03725 -0.03729 -2.75923 D29 -2.68486 0.00240 0.00000 -0.03195 -0.03191 -2.71678 D30 0.55955 0.00020 0.00000 -0.06210 -0.06214 0.49741 Item Value Threshold Converged? Maximum Force 0.003758 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 1.193805 0.001800 NO RMS Displacement 0.327710 0.001200 NO Predicted change in Energy=-5.583208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869574 -0.963120 0.147306 2 6 0 0.192702 -1.341019 -0.208734 3 6 0 1.402598 -0.610708 0.238822 4 8 0 1.751124 0.331802 -0.717120 5 6 0 -1.535861 0.192984 1.020222 6 8 0 -1.340718 1.476702 0.560406 7 6 0 2.894398 1.174519 -0.409494 8 1 0 2.533678 2.020287 0.185642 9 1 0 3.657005 0.611916 0.142043 10 1 0 3.250511 1.483202 -1.396323 11 6 0 -1.127422 1.786171 -0.831638 12 1 0 -1.147375 2.885165 -0.823791 13 1 0 -0.133404 1.419031 -1.127473 14 1 0 -1.929385 1.387437 -1.456177 15 6 0 -1.741129 -1.132588 -1.257083 16 1 0 -2.547371 -1.349524 -1.937372 17 6 0 -0.377435 -1.101191 -1.490804 18 1 0 0.168767 -0.879521 -2.393628 19 1 0 -2.563994 -1.638925 0.674529 20 1 0 0.019215 -2.268924 0.348116 21 8 0 2.043968 -0.755939 1.249234 22 8 0 -1.514143 0.103888 2.229181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.126630 0.000000 3 C 3.292367 1.482400 0.000000 4 O 3.941257 2.342107 1.386946 0.000000 5 C 1.486581 2.617523 3.145003 3.720470 0.000000 6 O 2.530430 3.298864 3.462149 3.535867 1.377478 7 C 5.251186 3.696944 2.415122 1.453231 4.757593 8 H 5.318912 4.115104 2.864315 2.068418 4.538360 9 H 5.746638 3.992292 2.566423 2.109268 5.283234 10 H 5.880694 4.328601 3.236192 2.008781 5.514863 11 C 3.011266 3.451094 3.645807 3.227124 2.476783 12 H 4.034092 4.476017 4.455629 3.864238 3.286205 13 H 3.211540 2.927166 2.888927 2.214023 2.843004 14 H 2.846025 3.674757 4.238834 3.899579 2.777433 15 C 1.420397 2.209566 3.520385 3.825157 2.642990 16 H 2.225893 3.239793 4.569893 4.774194 3.485663 17 C 2.220123 1.423473 2.529960 2.680078 3.053210 18 H 3.258553 2.233230 2.919656 2.604196 3.963635 19 H 1.103130 2.910030 4.120791 4.943753 2.128956 20 H 2.304988 1.095987 2.162262 3.301214 2.988474 21 O 4.070992 2.427998 1.205562 2.266161 3.710536 22 O 2.366230 3.308249 3.602715 4.403931 1.212432 6 7 8 9 10 6 O 0.000000 7 C 4.355252 0.000000 8 H 3.930252 1.095275 0.000000 9 H 5.089216 1.096488 1.802019 0.000000 10 H 4.990813 1.093588 1.817945 1.814097 0.000000 11 C 1.441892 4.089909 3.807010 5.021720 4.424586 12 H 1.984225 4.408387 3.913710 5.402089 4.651311 13 H 2.076022 3.121356 3.033003 4.078027 3.395185 14 H 2.102643 4.940623 4.797396 5.862039 5.181127 15 C 3.204996 5.246833 5.504185 5.843005 5.637217 16 H 3.960109 6.190158 6.455995 6.831215 6.475532 17 C 3.432334 4.129525 4.585703 4.677353 4.455335 18 H 4.068987 3.947776 4.544703 4.563093 4.009267 19 H 3.349114 6.235752 6.294053 6.637067 6.916977 20 H 3.990514 4.549500 4.974561 4.644914 5.250028 21 O 4.112818 2.683519 3.013051 2.387214 3.669942 22 O 2.167834 5.248246 4.922753 5.599555 6.143999 11 12 13 14 15 11 C 0.000000 12 H 1.099203 0.000000 13 H 1.100174 1.808289 0.000000 14 H 1.091871 1.804062 1.826087 0.000000 15 C 3.012772 4.084437 3.018665 2.534878 0.000000 16 H 3.615451 4.597025 3.761392 2.846825 1.076977 17 C 3.055134 4.114456 2.557944 2.933090 1.383934 18 H 3.350498 4.285963 2.641552 3.228027 2.236846 19 H 4.007937 4.971837 4.301869 3.755197 2.159771 20 H 4.376116 5.412848 3.975131 4.519015 2.639457 21 O 4.566187 5.266853 3.888467 5.263159 4.555266 22 O 3.514007 4.146161 3.860462 3.924512 3.706000 16 17 18 19 20 16 H 0.000000 17 C 2.229286 0.000000 18 H 2.794008 1.078224 0.000000 19 H 2.627937 3.123918 4.178309 0.000000 20 H 3.557543 2.214172 3.077332 2.678882 0.000000 21 O 5.620248 3.672900 4.099036 4.726866 2.683423 22 O 4.532122 4.072176 5.016936 2.560572 3.394087 21 22 21 O 0.000000 22 O 3.789427 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.906207 -0.717839 0.374290 2 6 0 0.137679 -1.291674 0.499971 3 6 0 1.364290 -0.475944 0.665858 4 8 0 1.875321 -0.154201 -0.582720 5 6 0 -1.548136 0.708623 0.590896 6 8 0 -1.201870 1.579661 -0.418479 7 6 0 3.057739 0.690452 -0.600856 8 1 0 2.723169 1.732205 -0.551446 9 1 0 3.717608 0.456612 0.243051 10 1 0 3.523104 0.448971 -1.560573 11 6 0 -0.843365 1.139809 -1.744019 12 1 0 -0.767005 2.093623 -2.284995 13 1 0 0.136159 0.640968 -1.698481 14 1 0 -1.620726 0.507930 -2.178326 15 6 0 -1.673048 -1.574744 -0.734257 16 1 0 -2.433848 -2.077498 -1.307233 17 6 0 -0.296876 -1.710388 -0.789259 18 1 0 0.342250 -1.991080 -1.611023 19 1 0 -2.700180 -1.013363 1.080808 20 1 0 -0.164078 -1.807313 1.418801 21 8 0 1.901206 -0.114507 1.682945 22 8 0 -1.638271 1.238943 1.677463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2724485 0.7543900 0.7319280 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.2515580381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975794 0.206616 0.069600 0.017096 Ang= 25.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138186207605 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9965 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 0.000542508 0.000235556 -0.000273403 2 6 -0.001127782 -0.000273258 -0.000026170 3 6 0.000638898 -0.000400279 -0.000923456 4 8 0.000145857 0.000081973 0.001315664 5 6 0.000001928 -0.000394407 0.000791329 6 8 0.000379278 0.000169042 -0.000400696 7 6 -0.000117587 0.000175792 -0.000047221 8 1 0.000133660 -0.000059929 -0.000059587 9 1 0.000124022 -0.000084317 0.000038820 10 1 0.000083542 0.000175513 -0.000163989 11 6 -0.000349056 0.000195628 0.000279047 12 1 -0.000125281 0.000032464 -0.000070904 13 1 -0.000487165 0.000548305 -0.000595312 14 1 0.000082380 0.000034817 -0.000069457 15 6 -0.000164885 0.001731999 -0.000083725 16 1 0.000069141 -0.001293007 0.000271925 17 6 0.000503308 -0.002222203 -0.000324143 18 1 0.000126543 0.001244108 0.000318189 19 1 0.000095863 0.000021344 0.000004717 20 1 -0.000432237 0.000398484 0.000331428 21 8 0.000147034 -0.000382014 -0.000096892 22 8 -0.000269969 0.000064387 -0.000216166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222203 RMS 0.000549164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002629754 RMS 0.000893917 Search for a saddle point. Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17233 -0.00115 0.00134 0.00444 0.00899 Eigenvalues --- 0.01475 0.01546 0.01997 0.02699 0.02845 Eigenvalues --- 0.03798 0.04876 0.05439 0.06021 0.06048 Eigenvalues --- 0.06072 0.06206 0.06362 0.08284 0.09020 Eigenvalues --- 0.09163 0.10534 0.11051 0.11337 0.11502 Eigenvalues --- 0.12969 0.13896 0.14330 0.14411 0.14547 Eigenvalues --- 0.14836 0.15002 0.15117 0.18097 0.18721 Eigenvalues --- 0.21753 0.23454 0.24775 0.25747 0.25865 Eigenvalues --- 0.26105 0.26223 0.26274 0.26752 0.27330 Eigenvalues --- 0.27698 0.28526 0.29873 0.33690 0.35762 Eigenvalues --- 0.37227 0.39976 0.41358 0.46793 0.50333 Eigenvalues --- 0.62168 0.66791 0.89614 0.92541 0.93870 Eigenvectors required to have negative eigenvalues: D6 D15 A30 A28 D16 1 -0.33182 -0.32648 0.31800 0.31781 -0.28434 D5 R20 R2 R5 D8 1 -0.27839 0.23001 -0.21807 -0.21045 -0.18069 RFO step: Lambda0=3.342126023D-05 Lambda=-1.65185595D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.23012314 RMS(Int)= 0.04644102 Iteration 2 RMS(Cart)= 0.07412238 RMS(Int)= 0.00940519 Iteration 3 RMS(Cart)= 0.01497060 RMS(Int)= 0.00026911 Iteration 4 RMS(Cart)= 0.00031280 RMS(Int)= 0.00009597 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80923 0.00017 0.00000 0.00130 0.00130 2.81053 R2 2.68416 -0.00042 0.00000 0.00090 0.00090 2.68506 R3 2.08461 -0.00007 0.00000 -0.00206 -0.00206 2.08255 R4 2.80133 0.00072 0.00000 0.00427 0.00427 2.80560 R5 2.68997 0.00023 0.00000 -0.00426 -0.00426 2.68571 R6 2.07112 -0.00010 0.00000 0.00292 0.00292 2.07404 R7 2.62095 -0.00046 0.00000 -0.00704 -0.00704 2.61391 R8 2.27818 0.00004 0.00000 0.00144 0.00144 2.27962 R9 2.74621 0.00025 0.00000 0.00087 0.00087 2.74708 R10 2.60306 0.00113 0.00000 0.00193 0.00193 2.60499 R11 2.29116 -0.00023 0.00000 -0.00163 -0.00163 2.28954 R12 2.72478 0.00048 0.00000 -0.00091 -0.00091 2.72387 R13 2.06977 -0.00012 0.00000 0.00021 0.00021 2.06998 R14 2.07206 0.00015 0.00000 -0.00396 -0.00396 2.06810 R15 2.06658 0.00022 0.00000 0.00137 0.00137 2.06796 R16 2.07719 0.00003 0.00000 0.00141 0.00141 2.07860 R17 2.07903 -0.00046 0.00000 -0.00942 -0.00942 2.06961 R18 2.06334 -0.00003 0.00000 0.00104 0.00104 2.06437 R19 2.03519 0.00004 0.00000 -0.00185 -0.00185 2.03335 R20 2.61526 0.00013 0.00000 0.00496 0.00496 2.62022 R21 2.03755 0.00005 0.00000 -0.00035 -0.00035 2.03720 A1 2.28242 -0.00060 0.00000 -0.01738 -0.01742 2.26500 A2 1.91464 -0.00016 0.00000 0.00433 0.00430 1.91894 A3 2.04472 0.00069 0.00000 0.00909 0.00905 2.05377 A4 2.11276 0.00189 0.00000 0.01018 0.01013 2.12289 A5 1.97458 -0.00107 0.00000 -0.01170 -0.01175 1.96283 A6 2.13750 -0.00092 0.00000 -0.00503 -0.00508 2.13242 A7 1.90900 0.00139 0.00000 0.00864 0.00864 1.91764 A8 2.24965 -0.00088 0.00000 -0.00920 -0.00920 2.24046 A9 2.12451 -0.00051 0.00000 0.00054 0.00054 2.12505 A10 2.03293 0.00066 0.00000 -0.00941 -0.00941 2.02352 A11 2.16584 -0.00001 0.00000 -0.01015 -0.01019 2.15566 A12 2.13221 0.00005 0.00000 0.01198 0.01194 2.14415 A13 1.98100 -0.00012 0.00000 -0.00045 -0.00049 1.98052 A14 2.14509 0.00234 0.00000 0.00260 0.00260 2.14770 A15 1.87939 0.00014 0.00000 0.03138 0.03144 1.91083 A16 1.93488 -0.00003 0.00000 -0.01703 -0.01705 1.91783 A17 1.80169 0.00010 0.00000 -0.01792 -0.01795 1.78374 A18 1.93045 -0.00004 0.00000 -0.00031 -0.00025 1.93020 A19 1.96016 -0.00012 0.00000 -0.00560 -0.00552 1.95465 A20 1.95223 -0.00003 0.00000 0.00897 0.00882 1.96105 A21 1.77727 -0.00016 0.00000 -0.00031 -0.00032 1.77695 A22 1.89825 0.00133 0.00000 0.00930 0.00929 1.90754 A23 1.94463 -0.00010 0.00000 0.00071 0.00070 1.94533 A24 1.93047 -0.00034 0.00000 0.00087 0.00086 1.93133 A25 1.93464 -0.00025 0.00000 -0.00158 -0.00158 1.93305 A26 1.96919 -0.00042 0.00000 -0.00789 -0.00789 1.96130 A27 2.19061 0.00075 0.00000 0.00372 0.00339 2.19399 A28 1.82697 -0.00122 0.00000 -0.01360 -0.01394 1.81303 A29 2.25953 0.00037 0.00000 0.00493 0.00458 2.26411 A30 1.81186 -0.00135 0.00000 -0.00876 -0.00906 1.80280 A31 2.19677 0.00061 0.00000 0.00209 0.00178 2.19856 A32 2.27213 0.00082 0.00000 0.00371 0.00340 2.27553 D1 0.30737 0.00181 0.00000 0.04222 0.04221 0.34958 D2 -2.93808 0.00065 0.00000 0.05955 0.05959 -2.87850 D3 -2.51312 0.00194 0.00000 0.05455 0.05452 -2.45861 D4 0.52461 0.00079 0.00000 0.07189 0.07189 0.59650 D5 -2.10953 0.00112 0.00000 -0.03222 -0.03217 -2.14170 D6 1.14116 0.00209 0.00000 0.01186 0.01184 1.15300 D7 0.69158 0.00083 0.00000 -0.04646 -0.04644 0.64514 D8 -2.34091 0.00180 0.00000 -0.00239 -0.00243 -2.34334 D9 0.07717 0.00082 0.00000 -0.02690 -0.02691 0.05026 D10 -3.05678 0.00073 0.00000 -0.02476 -0.02477 -3.08155 D11 2.86682 0.00030 0.00000 -0.04725 -0.04724 2.81958 D12 -0.26713 0.00020 0.00000 -0.04511 -0.04510 -0.31223 D13 -2.45095 -0.00165 0.00000 -0.03828 -0.03831 -2.48927 D14 0.62221 -0.00043 0.00000 -0.08017 -0.08015 0.54206 D15 1.07583 -0.00112 0.00000 -0.01508 -0.01511 1.06072 D16 -2.13419 0.00009 0.00000 -0.05697 -0.05694 -2.19113 D17 3.10266 0.00019 0.00000 0.02386 0.02386 3.12652 D18 -0.04593 0.00027 0.00000 0.02184 0.02184 -0.02409 D19 -1.49105 0.00007 0.00000 0.42218 0.42215 -1.06890 D20 0.62284 0.00009 0.00000 0.43156 0.43139 1.05423 D21 2.71586 0.00010 0.00000 0.42346 0.42365 3.13951 D22 -0.26340 0.00106 0.00000 0.18634 0.18630 -0.07710 D23 2.97404 0.00212 0.00000 0.16961 0.16965 -3.13950 D24 3.01759 -0.00036 0.00000 -0.08149 -0.08150 2.93609 D25 -1.22699 -0.00029 0.00000 -0.07688 -0.07687 -1.30386 D26 0.95441 0.00007 0.00000 -0.07980 -0.07979 0.87462 D27 0.30977 0.00163 0.00000 0.03647 0.03646 0.34622 D28 -2.75923 0.00036 0.00000 0.08104 0.08105 -2.67819 D29 -2.71678 0.00263 0.00000 0.08313 0.08313 -2.63365 D30 0.49741 0.00136 0.00000 0.12770 0.12772 0.62513 Item Value Threshold Converged? Maximum Force 0.002630 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.791784 0.001800 NO RMS Displacement 0.270387 0.001200 NO Predicted change in Energy=-1.383642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806561 -0.917877 0.147890 2 6 0 0.234855 -1.325952 -0.186916 3 6 0 1.460716 -0.637554 0.290139 4 8 0 1.886380 0.275431 -0.657792 5 6 0 -1.488687 0.277549 0.973651 6 8 0 -1.375338 1.550757 0.457553 7 6 0 3.073157 1.041658 -0.314752 8 1 0 2.878231 1.633295 0.586271 9 1 0 3.919381 0.366080 -0.156025 10 1 0 3.204524 1.672833 -1.198995 11 6 0 -1.463061 1.838342 -0.952152 12 1 0 -1.548819 2.934943 -0.953327 13 1 0 -0.536927 1.522708 -1.444184 14 1 0 -2.348379 1.380310 -1.399140 15 6 0 -1.679834 -1.114436 -1.253603 16 1 0 -2.475074 -1.391705 -1.923298 17 6 0 -0.311575 -1.068888 -1.473458 18 1 0 0.245426 -0.793889 -2.354534 19 1 0 -2.490501 -1.583994 0.698347 20 1 0 0.041779 -2.261278 0.353888 21 8 0 2.056981 -0.802153 1.325799 22 8 0 -1.390520 0.235465 2.180504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.108554 0.000000 3 C 3.282364 1.484657 0.000000 4 O 3.963700 2.348124 1.383223 0.000000 5 C 1.487269 2.624639 3.162844 3.748691 0.000000 6 O 2.525074 3.359094 3.586075 3.675493 1.378500 7 C 5.278774 3.698361 2.405330 1.453692 4.801486 8 H 5.352377 4.042573 2.693288 2.091711 4.588909 9 H 5.875995 4.054585 2.692838 2.095968 5.525505 10 H 5.799728 4.340040 3.255192 1.995780 5.356626 11 C 2.987445 3.671684 4.027632 3.707842 2.479001 12 H 4.015387 4.682318 4.833864 4.354416 3.283078 13 H 3.178541 3.207995 3.415434 2.836640 2.881352 14 H 2.822859 3.932740 4.629757 4.438867 2.754140 15 C 1.420872 2.201953 3.531800 3.873578 2.633404 16 H 2.227385 3.219171 4.578044 4.837678 3.485926 17 C 2.210555 1.421217 2.537191 2.702501 3.030978 18 H 3.238542 2.231988 2.914733 2.591353 3.902813 19 H 1.102039 2.877124 4.083442 4.945064 2.131846 20 H 2.294237 1.097534 2.157295 3.295594 3.028544 21 O 4.040769 2.425451 1.206324 2.263830 3.723107 22 O 2.373775 3.268722 3.530607 4.335388 1.211570 6 7 8 9 10 6 O 0.000000 7 C 4.543648 0.000000 8 H 4.256317 1.095386 0.000000 9 H 5.460218 1.094392 1.800230 0.000000 10 H 4.871775 1.094315 1.815269 1.818353 0.000000 11 C 1.441412 4.649544 4.610380 5.636670 4.677037 12 H 1.984099 5.035372 4.864507 6.093928 4.924180 13 H 2.078538 3.813100 3.974705 4.780776 3.752481 14 H 2.103133 5.539281 5.596724 6.469839 5.564204 15 C 3.181827 5.302934 5.631263 5.894728 5.623950 16 H 3.941567 6.268296 6.641268 6.863098 6.494139 17 C 3.423877 4.153723 4.660380 4.657870 4.467138 18 H 4.004008 3.940306 4.633705 4.435867 4.021971 19 H 3.335901 6.234959 6.259936 6.754208 6.829359 20 H 4.068240 4.532738 4.823604 4.711562 5.281252 21 O 4.250982 2.669019 2.674465 2.651246 3.717122 22 O 2.167668 5.176935 4.766314 5.802712 5.882301 11 12 13 14 15 11 C 0.000000 12 H 1.099950 0.000000 13 H 1.095191 1.805346 0.000000 14 H 1.092419 1.804142 1.817598 0.000000 15 C 2.976031 4.062610 2.880466 2.586869 0.000000 16 H 3.521434 4.529754 3.532671 2.823980 1.076000 17 C 3.170121 4.222792 2.601540 3.186325 1.386559 18 H 3.437186 4.368854 2.609107 3.516781 2.240855 19 H 3.936008 4.902610 4.249527 3.634109 2.165126 20 H 4.558198 5.589233 4.229245 4.695437 2.619776 21 O 4.954994 5.671163 4.450409 5.620999 4.551332 22 O 3.519660 4.139219 3.940047 3.878403 3.701219 16 17 18 19 20 16 H 0.000000 17 C 2.233225 0.000000 18 H 2.818593 1.078040 0.000000 19 H 2.628733 3.119261 4.174883 0.000000 20 H 3.503753 2.210395 3.087110 2.643825 0.000000 21 O 5.607470 3.676553 4.102030 4.656669 2.671085 22 O 4.545891 4.027021 4.929753 2.591752 3.409066 21 22 21 O 0.000000 22 O 3.700329 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.776829 -0.933032 0.273544 2 6 0 0.274397 -1.360819 0.038028 3 6 0 1.483972 -0.578126 0.396537 4 8 0 1.908740 0.157404 -0.695192 5 6 0 -1.486864 0.395903 0.875057 6 8 0 -1.385115 1.557921 0.140465 7 6 0 3.079858 0.992040 -0.482861 8 1 0 2.864808 1.732048 0.295607 9 1 0 3.933559 0.369760 -0.197106 10 1 0 3.213601 1.456903 -1.464461 11 6 0 -1.458684 1.587174 -1.298770 12 1 0 -1.560143 2.664311 -1.497189 13 1 0 -0.521821 1.203866 -1.716868 14 1 0 -2.331475 1.042075 -1.665490 15 6 0 -1.629149 -1.375051 -1.068725 16 1 0 -2.411586 -1.780694 -1.685996 17 6 0 -0.258951 -1.347093 -1.279245 18 1 0 0.305416 -1.225049 -2.189611 19 1 0 -2.458217 -1.501068 0.927406 20 1 0 0.087770 -2.187343 0.735602 21 8 0 2.069070 -0.544957 1.450946 22 8 0 -1.403746 0.572036 2.070871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2688417 0.7219914 0.7081041 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.2612006022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985466 -0.160506 -0.045035 -0.032657 Ang= -19.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138195559830 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9965 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 0.000364678 -0.000540680 0.000874804 2 6 -0.000709146 0.000268257 0.001142323 3 6 -0.000164267 0.000014682 -0.000260386 4 8 -0.000242662 -0.000136144 0.001282046 5 6 0.000013230 -0.000352882 0.000155291 6 8 -0.000064154 0.000281030 -0.000083421 7 6 -0.000158703 0.000652366 -0.000919363 8 1 -0.000194557 -0.000035849 0.000210965 9 1 -0.000206884 -0.000147731 -0.000147572 10 1 0.000683986 0.000272961 0.000002686 11 6 -0.000076776 -0.000252213 -0.000163061 12 1 -0.000020148 -0.000033695 0.000009058 13 1 0.000312858 -0.000095763 0.000112300 14 1 0.000063150 -0.000158595 0.000060589 15 6 0.000402900 -0.000095539 -0.000231673 16 1 0.000068769 0.000520941 -0.000309495 17 6 -0.000309752 0.000600724 -0.001379465 18 1 0.000035722 -0.000698417 -0.000173587 19 1 -0.000029714 0.000022401 -0.000074533 20 1 -0.000305060 0.000355568 0.000326155 21 8 0.000224858 -0.000344247 -0.000180442 22 8 0.000311673 -0.000097177 -0.000253218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379465 RMS 0.000418601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001891296 RMS 0.000615970 Search for a saddle point. Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17268 0.00060 0.00232 0.00439 0.00919 Eigenvalues --- 0.01506 0.01627 0.02045 0.02698 0.02855 Eigenvalues --- 0.03803 0.04877 0.05445 0.06021 0.06049 Eigenvalues --- 0.06072 0.06210 0.06421 0.08293 0.09045 Eigenvalues --- 0.09194 0.10536 0.11049 0.11332 0.11503 Eigenvalues --- 0.12972 0.13896 0.14339 0.14422 0.14550 Eigenvalues --- 0.14839 0.14997 0.15117 0.18087 0.18715 Eigenvalues --- 0.21753 0.23454 0.24780 0.25746 0.25865 Eigenvalues --- 0.26105 0.26221 0.26274 0.26753 0.27331 Eigenvalues --- 0.27698 0.28530 0.29874 0.33705 0.35764 Eigenvalues --- 0.37229 0.39976 0.41373 0.46798 0.50344 Eigenvalues --- 0.62205 0.66808 0.89614 0.92545 0.93871 Eigenvectors required to have negative eigenvalues: D6 D15 A30 A28 D16 1 -0.32965 -0.32876 0.31903 0.31848 -0.28610 D5 R20 R2 R5 D8 1 -0.27706 0.23025 -0.21812 -0.21073 -0.17702 RFO step: Lambda0=1.755321045D-05 Lambda=-6.86101088D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09831088 RMS(Int)= 0.00966603 Iteration 2 RMS(Cart)= 0.02421254 RMS(Int)= 0.00030056 Iteration 3 RMS(Cart)= 0.00045965 RMS(Int)= 0.00001465 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81053 -0.00054 0.00000 -0.00013 -0.00013 2.81040 R2 2.68506 0.00038 0.00000 -0.00017 -0.00017 2.68488 R3 2.08255 -0.00003 0.00000 0.00051 0.00051 2.08307 R4 2.80560 0.00008 0.00000 0.00054 0.00054 2.80614 R5 2.68571 0.00074 0.00000 -0.00067 -0.00067 2.68505 R6 2.07404 -0.00009 0.00000 0.00041 0.00041 2.07445 R7 2.61391 0.00007 0.00000 -0.00281 -0.00281 2.61110 R8 2.27962 0.00000 0.00000 0.00065 0.00065 2.28027 R9 2.74708 0.00029 0.00000 0.00048 0.00048 2.74756 R10 2.60499 -0.00020 0.00000 -0.00202 -0.00202 2.60297 R11 2.28954 -0.00022 0.00000 0.00096 0.00096 2.29050 R12 2.72387 -0.00014 0.00000 0.00064 0.00064 2.72451 R13 2.06998 0.00019 0.00000 0.00084 0.00084 2.07082 R14 2.06810 -0.00009 0.00000 0.00173 0.00173 2.06983 R15 2.06796 0.00024 0.00000 -0.00056 -0.00056 2.06739 R16 2.07860 -0.00003 0.00000 -0.00058 -0.00058 2.07802 R17 2.06961 0.00024 0.00000 0.00230 0.00230 2.07192 R18 2.06437 -0.00001 0.00000 -0.00025 -0.00025 2.06412 R19 2.03335 0.00001 0.00000 0.00003 0.00003 2.03338 R20 2.62022 -0.00129 0.00000 0.00118 0.00118 2.62140 R21 2.03720 -0.00002 0.00000 -0.00098 -0.00098 2.03622 A1 2.26500 -0.00094 0.00000 0.00282 0.00281 2.26782 A2 1.91894 0.00063 0.00000 -0.00134 -0.00134 1.91759 A3 2.05377 0.00030 0.00000 -0.00068 -0.00068 2.05309 A4 2.12289 -0.00052 0.00000 -0.00240 -0.00240 2.12049 A5 1.96283 0.00034 0.00000 -0.00275 -0.00275 1.96008 A6 2.13242 0.00020 0.00000 0.00460 0.00460 2.13702 A7 1.91764 -0.00019 0.00000 -0.00307 -0.00307 1.91457 A8 2.24046 0.00004 0.00000 -0.00116 -0.00117 2.23929 A9 2.12505 0.00014 0.00000 0.00421 0.00421 2.12926 A10 2.02352 0.00116 0.00000 0.01062 0.01062 2.03414 A11 2.15566 -0.00120 0.00000 -0.00055 -0.00060 2.15506 A12 2.14415 0.00053 0.00000 -0.00249 -0.00254 2.14162 A13 1.98052 0.00069 0.00000 0.00176 0.00171 1.98223 A14 2.14770 -0.00162 0.00000 -0.00327 -0.00327 2.14442 A15 1.91083 -0.00037 0.00000 -0.01692 -0.01690 1.89393 A16 1.91783 -0.00061 0.00000 0.00505 0.00504 1.92287 A17 1.78374 0.00123 0.00000 0.01391 0.01390 1.79764 A18 1.93020 0.00012 0.00000 0.00270 0.00270 1.93290 A19 1.95465 -0.00003 0.00000 -0.00026 -0.00022 1.95442 A20 1.96105 -0.00030 0.00000 -0.00429 -0.00433 1.95671 A21 1.77695 0.00009 0.00000 -0.00032 -0.00032 1.77663 A22 1.90754 -0.00039 0.00000 -0.00235 -0.00235 1.90519 A23 1.94533 -0.00008 0.00000 -0.00172 -0.00172 1.94361 A24 1.93133 0.00010 0.00000 -0.00007 -0.00007 1.93126 A25 1.93305 0.00014 0.00000 0.00112 0.00112 1.93417 A26 1.96130 0.00013 0.00000 0.00293 0.00293 1.96423 A27 2.19399 0.00094 0.00000 0.00142 0.00142 2.19542 A28 1.81303 -0.00175 0.00000 -0.00038 -0.00039 1.81264 A29 2.26411 0.00079 0.00000 -0.00177 -0.00177 2.26235 A30 1.80280 -0.00189 0.00000 0.00079 0.00079 1.80359 A31 2.19856 0.00083 0.00000 0.00215 0.00215 2.20070 A32 2.27553 0.00099 0.00000 -0.00252 -0.00252 2.27301 D1 0.34958 -0.00040 0.00000 0.02429 0.02428 0.37387 D2 -2.87850 -0.00004 0.00000 0.00508 0.00509 -2.87341 D3 -2.45861 -0.00048 0.00000 0.02176 0.02175 -2.43685 D4 0.59650 -0.00012 0.00000 0.00255 0.00256 0.59905 D5 -2.14170 -0.00056 0.00000 0.00713 0.00713 -2.13457 D6 1.15300 -0.00045 0.00000 0.01190 0.01190 1.16490 D7 0.64514 -0.00045 0.00000 0.00979 0.00978 0.65492 D8 -2.34334 -0.00034 0.00000 0.01456 0.01456 -2.32878 D9 0.05026 0.00068 0.00000 0.23380 0.23380 0.28406 D10 -3.08155 0.00039 0.00000 0.23633 0.23632 -2.84523 D11 2.81958 0.00079 0.00000 0.23335 0.23335 3.05294 D12 -0.31223 0.00051 0.00000 0.23588 0.23588 -0.07635 D13 -2.48927 0.00058 0.00000 -0.01660 -0.01660 -2.50587 D14 0.54206 -0.00001 0.00000 -0.01316 -0.01316 0.52890 D15 1.06072 0.00044 0.00000 -0.01435 -0.01435 1.04637 D16 -2.19113 -0.00015 0.00000 -0.01092 -0.01091 -2.20205 D17 3.12652 -0.00015 0.00000 -0.00617 -0.00617 3.12035 D18 -0.02409 0.00011 0.00000 -0.00854 -0.00854 -0.03263 D19 -1.06890 0.00028 0.00000 -0.18528 -0.18531 -1.25421 D20 1.05423 -0.00020 0.00000 -0.18959 -0.18962 0.86461 D21 3.13951 -0.00016 0.00000 -0.18478 -0.18471 2.95480 D22 -0.07710 -0.00051 0.00000 -0.10046 -0.10048 -0.17758 D23 -3.13950 -0.00085 0.00000 -0.08269 -0.08268 3.06101 D24 2.93609 -0.00009 0.00000 0.05628 0.05628 2.99236 D25 -1.30386 -0.00009 0.00000 0.05507 0.05507 -1.24879 D26 0.87462 -0.00027 0.00000 0.05592 0.05593 0.93054 D27 0.34622 -0.00130 0.00000 -0.00558 -0.00559 0.34064 D28 -2.67819 -0.00065 0.00000 -0.00967 -0.00966 -2.68785 D29 -2.63365 -0.00118 0.00000 -0.00095 -0.00096 -2.63461 D30 0.62513 -0.00053 0.00000 -0.00503 -0.00503 0.62009 Item Value Threshold Converged? Maximum Force 0.001891 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.422206 0.001800 NO RMS Displacement 0.114211 0.001200 NO Predicted change in Energy=-4.559250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803686 -0.898323 0.163685 2 6 0 0.221549 -1.362499 -0.191459 3 6 0 1.484307 -0.713593 0.243765 4 8 0 1.765914 0.357907 -0.581935 5 6 0 -1.453704 0.301817 0.969257 6 8 0 -1.353902 1.569542 0.439894 7 6 0 2.963652 1.121062 -0.270534 8 1 0 2.780167 1.699700 0.641801 9 1 0 3.816908 0.447279 -0.137628 10 1 0 3.080044 1.764930 -1.147323 11 6 0 -1.368998 1.828655 -0.978300 12 1 0 -1.431661 2.926170 -1.005592 13 1 0 -0.425122 1.484172 -1.417101 14 1 0 -2.241892 1.377962 -1.455815 15 6 0 -1.702322 -1.118382 -1.236284 16 1 0 -2.512817 -1.385962 -1.891502 17 6 0 -0.335822 -1.115698 -1.474925 18 1 0 0.213845 -0.876729 -2.370362 19 1 0 -2.488660 -1.546193 0.734792 20 1 0 0.002884 -2.273793 0.380195 21 8 0 2.209624 -1.025575 1.156250 22 8 0 -1.334154 0.269197 2.174986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.107881 0.000000 3 C 3.294151 1.484943 0.000000 4 O 3.856955 2.344639 1.381736 0.000000 5 C 1.487201 2.631289 3.192068 3.574252 0.000000 6 O 2.523679 3.387849 3.647821 3.499348 1.377430 7 C 5.195572 3.700467 2.412244 1.453944 4.660609 8 H 5.290560 4.076507 2.767972 2.080060 4.470678 9 H 5.787271 4.025518 2.633270 2.100470 5.387551 10 H 5.715110 4.343442 3.259537 2.006569 5.213011 11 C 2.988225 3.651359 4.012208 3.485380 2.476164 12 H 4.016510 4.667826 4.828212 4.123098 3.284470 13 H 3.174210 3.166058 3.351801 2.601271 2.854934 14 H 2.827769 3.895801 4.598667 4.226900 2.767726 15 C 1.420780 2.202847 3.536807 3.825737 2.634993 16 H 2.228106 3.219854 4.581315 4.802456 3.486296 17 C 2.210637 1.420865 2.535439 2.717763 3.038590 18 H 3.239180 2.232409 2.911072 2.670527 3.914427 19 H 1.102311 2.870004 4.088863 4.843632 2.131021 20 H 2.280896 1.097752 2.155795 3.310561 3.017019 21 O 4.136185 2.425341 1.206668 2.265434 3.900885 22 O 2.372528 3.268441 3.555167 4.149566 1.212080 6 7 8 9 10 6 O 0.000000 7 C 4.398535 0.000000 8 H 4.141043 1.095831 0.000000 9 H 5.322620 1.095305 1.803025 0.000000 10 H 4.713524 1.094017 1.815254 1.816221 0.000000 11 C 1.441749 4.446737 4.456111 5.432177 4.452707 12 H 1.983914 4.808066 4.685897 5.869049 4.660906 13 H 2.078065 3.595866 3.815680 4.550497 3.526726 14 H 2.102129 5.344958 5.452027 6.269996 5.344897 15 C 3.186833 5.264893 5.617962 5.841253 5.585018 16 H 3.938718 6.237341 6.629828 6.819257 6.462354 17 C 3.451598 4.164154 4.702806 4.634267 4.480344 18 H 4.042228 3.995232 4.721983 4.440739 4.085252 19 H 3.329031 6.152450 6.189104 6.670475 6.746582 20 H 4.076230 4.551333 4.854934 4.713720 5.302218 21 O 4.466152 2.685576 2.831483 2.535110 3.721693 22 O 2.168371 5.017707 4.617860 5.649189 5.723644 11 12 13 14 15 11 C 0.000000 12 H 1.099641 0.000000 13 H 1.096411 1.806050 0.000000 14 H 1.092287 1.804473 1.820284 0.000000 15 C 2.977026 4.060157 2.904690 2.563408 0.000000 16 H 3.532142 4.533014 3.580670 2.811139 1.076017 17 C 3.159636 4.214004 2.602046 3.138759 1.387184 18 H 3.429625 4.362605 2.625041 3.456975 2.239693 19 H 3.946888 4.914083 4.251112 3.662013 2.164830 20 H 4.534053 5.569375 4.187572 4.663182 2.618340 21 O 5.050689 5.792133 4.456776 5.693494 4.586519 22 O 3.518001 4.145490 3.899435 3.903340 3.701038 16 17 18 19 20 16 H 0.000000 17 C 2.232910 0.000000 18 H 2.814838 1.077519 0.000000 19 H 2.631288 3.114945 4.170575 0.000000 20 H 3.503941 2.213001 3.092225 2.619720 0.000000 21 O 5.632062 3.662035 4.054908 4.745792 2.651417 22 O 4.545891 4.029447 4.936561 2.588954 3.387586 21 22 21 O 0.000000 22 O 3.908020 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.766957 -0.955705 0.193302 2 6 0 0.270307 -1.376637 -0.146606 3 6 0 1.514501 -0.674051 0.257632 4 8 0 1.764396 0.368929 -0.613539 5 6 0 -1.450493 0.287125 0.946291 6 8 0 -1.387594 1.533501 0.363279 7 6 0 2.940187 1.178489 -0.337713 8 1 0 2.741296 1.789966 0.549633 9 1 0 3.812513 0.535579 -0.178315 10 1 0 3.037102 1.787514 -1.241355 11 6 0 -1.411743 1.731482 -1.064608 12 1 0 -1.505791 2.824607 -1.138383 13 1 0 -0.458916 1.395691 -1.490614 14 1 0 -2.271950 1.236166 -1.520454 15 6 0 -1.660973 -1.232170 -1.196284 16 1 0 -2.464248 -1.550398 -1.837604 17 6 0 -0.295387 -1.200680 -1.438074 18 1 0 0.246180 -0.984462 -2.344165 19 1 0 -2.432463 -1.597950 0.793062 20 1 0 0.078451 -2.268638 0.463790 21 8 0 2.249503 -0.926103 1.180827 22 8 0 -1.328657 0.309274 2.152029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2538787 0.7387473 0.7135885 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.9849687775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997186 -0.073777 -0.012896 -0.003157 Ang= -8.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138673350890 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9965 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 0.000148685 -0.000328223 0.000724471 2 6 -0.000568832 0.000272791 0.000912043 3 6 0.000195337 0.000442933 0.000173798 4 8 -0.000346591 0.000256079 -0.000512367 5 6 -0.000209000 -0.000239219 0.000076603 6 8 0.000176414 0.000145245 0.000026403 7 6 -0.000130578 -0.000205639 0.000617764 8 1 0.000131090 -0.000032713 -0.000038167 9 1 -0.000046360 0.000088639 0.000067923 10 1 -0.000285132 -0.000189507 -0.000089929 11 6 0.000034455 -0.000153847 -0.000115088 12 1 -0.000056216 -0.000005386 0.000001871 13 1 0.000295187 -0.000097741 0.000142855 14 1 0.000055648 -0.000147600 -0.000005539 15 6 0.000659461 -0.000497090 -0.000103416 16 1 0.000000287 0.000478355 -0.000214324 17 6 -0.000392582 0.000660986 -0.000752207 18 1 0.000028773 -0.000599859 -0.000140914 19 1 -0.000384443 0.000246436 -0.000201462 20 1 0.000137435 -0.000068404 -0.000117209 21 8 0.000056641 0.000089528 -0.000311837 22 8 0.000500321 -0.000115763 -0.000141270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912043 RMS 0.000319190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001602936 RMS 0.000571771 Search for a saddle point. Step number 19 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 12 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17380 -0.00063 0.00132 0.00414 0.01202 Eigenvalues --- 0.01475 0.01593 0.01922 0.02697 0.02809 Eigenvalues --- 0.03798 0.04873 0.05442 0.06021 0.06049 Eigenvalues --- 0.06072 0.06211 0.06355 0.08029 0.09036 Eigenvalues --- 0.09189 0.10531 0.11049 0.11320 0.11500 Eigenvalues --- 0.12916 0.13896 0.14330 0.14354 0.14548 Eigenvalues --- 0.14821 0.14994 0.15112 0.18057 0.18709 Eigenvalues --- 0.21757 0.23446 0.24701 0.25744 0.25865 Eigenvalues --- 0.26105 0.26214 0.26275 0.26749 0.27329 Eigenvalues --- 0.27698 0.28501 0.29868 0.33683 0.35759 Eigenvalues --- 0.37229 0.39961 0.41371 0.46795 0.50342 Eigenvalues --- 0.62158 0.66804 0.89567 0.92541 0.93838 Eigenvectors required to have negative eigenvalues: D15 D6 A30 A28 D16 1 -0.33080 -0.32890 0.32001 0.31962 -0.28271 D5 R20 R2 R5 D8 1 -0.27411 0.23071 -0.21861 -0.21107 -0.17381 RFO step: Lambda0=5.242619479D-06 Lambda=-9.69864643D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19356909 RMS(Int)= 0.04322685 Iteration 2 RMS(Cart)= 0.07307201 RMS(Int)= 0.00845290 Iteration 3 RMS(Cart)= 0.01251638 RMS(Int)= 0.00016963 Iteration 4 RMS(Cart)= 0.00022291 RMS(Int)= 0.00003021 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81040 -0.00032 0.00000 0.00084 0.00084 2.81125 R2 2.68488 0.00035 0.00000 -0.00107 -0.00107 2.68381 R3 2.08307 -0.00001 0.00000 0.00134 0.00134 2.08440 R4 2.80614 -0.00019 0.00000 -0.00117 -0.00117 2.80496 R5 2.68505 0.00018 0.00000 0.00397 0.00397 2.68902 R6 2.07445 -0.00003 0.00000 -0.00346 -0.00346 2.07099 R7 2.61110 -0.00023 0.00000 0.00434 0.00434 2.61545 R8 2.28027 -0.00022 0.00000 -0.00143 -0.00143 2.27885 R9 2.74756 -0.00033 0.00000 -0.00081 -0.00081 2.74675 R10 2.60297 -0.00022 0.00000 -0.00184 -0.00184 2.60112 R11 2.29050 -0.00009 0.00000 0.00099 0.00099 2.29148 R12 2.72451 -0.00010 0.00000 0.00112 0.00112 2.72563 R13 2.07082 -0.00007 0.00000 -0.00135 -0.00135 2.06947 R14 2.06983 -0.00008 0.00000 0.00343 0.00343 2.07325 R15 2.06739 -0.00007 0.00000 -0.00071 -0.00071 2.06669 R16 2.07802 0.00000 0.00000 -0.00132 -0.00132 2.07670 R17 2.07192 0.00023 0.00000 0.00740 0.00740 2.07931 R18 2.06412 0.00002 0.00000 -0.00100 -0.00100 2.06312 R19 2.03338 0.00001 0.00000 0.00156 0.00156 2.03494 R20 2.62140 -0.00117 0.00000 -0.00301 -0.00301 2.61839 R21 2.03622 0.00000 0.00000 -0.00059 -0.00059 2.03563 A1 2.26782 -0.00046 0.00000 0.01629 0.01629 2.28411 A2 1.91759 0.00053 0.00000 -0.00538 -0.00538 1.91222 A3 2.05309 -0.00005 0.00000 -0.00998 -0.00998 2.04310 A4 2.12049 -0.00100 0.00000 -0.01641 -0.01641 2.10408 A5 1.96008 0.00073 0.00000 0.01585 0.01585 1.97593 A6 2.13702 0.00031 0.00000 0.00048 0.00049 2.13751 A7 1.91457 -0.00056 0.00000 -0.01069 -0.01071 1.90386 A8 2.23929 0.00048 0.00000 0.00956 0.00954 2.24884 A9 2.12926 0.00009 0.00000 0.00125 0.00123 2.13049 A10 2.03414 -0.00080 0.00000 0.00333 0.00333 2.03747 A11 2.15506 -0.00062 0.00000 0.00532 0.00531 2.16038 A12 2.14162 0.00027 0.00000 -0.00650 -0.00650 2.13512 A13 1.98223 0.00040 0.00000 0.00149 0.00149 1.98371 A14 2.14442 -0.00124 0.00000 -0.00474 -0.00474 2.13968 A15 1.89393 0.00024 0.00000 -0.02784 -0.02781 1.86612 A16 1.92287 0.00013 0.00000 0.02276 0.02275 1.94562 A17 1.79764 -0.00059 0.00000 0.00564 0.00557 1.80322 A18 1.93290 -0.00008 0.00000 -0.00096 -0.00087 1.93203 A19 1.95442 0.00013 0.00000 0.00359 0.00356 1.95798 A20 1.95671 0.00015 0.00000 -0.00312 -0.00323 1.95348 A21 1.77663 0.00009 0.00000 0.00231 0.00230 1.77894 A22 1.90519 -0.00043 0.00000 -0.01519 -0.01519 1.89000 A23 1.94361 0.00003 0.00000 0.00590 0.00590 1.94951 A24 1.93126 0.00010 0.00000 0.00254 0.00254 1.93380 A25 1.93417 0.00010 0.00000 0.00023 0.00021 1.93438 A26 1.96423 0.00010 0.00000 0.00378 0.00379 1.96802 A27 2.19542 0.00054 0.00000 -0.00452 -0.00457 2.19085 A28 1.81264 -0.00123 0.00000 0.00983 0.00979 1.82243 A29 2.26235 0.00076 0.00000 -0.00285 -0.00289 2.25945 A30 1.80359 -0.00111 0.00000 -0.00149 -0.00150 1.80209 A31 2.20070 0.00047 0.00000 0.00111 0.00111 2.20181 A32 2.27301 0.00053 0.00000 -0.00003 -0.00004 2.27297 D1 0.37387 -0.00066 0.00000 0.01172 0.01173 0.38560 D2 -2.87341 0.00005 0.00000 0.01557 0.01557 -2.85784 D3 -2.43685 -0.00077 0.00000 0.01116 0.01116 -2.42570 D4 0.59905 -0.00006 0.00000 0.01501 0.01500 0.61405 D5 -2.13457 -0.00083 0.00000 -0.03156 -0.03156 -2.16613 D6 1.16490 -0.00134 0.00000 -0.04655 -0.04654 1.11836 D7 0.65492 -0.00063 0.00000 -0.02975 -0.02976 0.62517 D8 -2.32878 -0.00114 0.00000 -0.04474 -0.04474 -2.37353 D9 0.28406 0.00036 0.00000 0.09273 0.09275 0.37681 D10 -2.84523 0.00000 0.00000 0.08206 0.08206 -2.76317 D11 3.05294 0.00057 0.00000 0.09321 0.09321 -3.13704 D12 -0.07635 0.00021 0.00000 0.08255 0.08252 0.00617 D13 -2.50587 0.00140 0.00000 0.04598 0.04599 -2.45988 D14 0.52890 0.00036 0.00000 0.04219 0.04220 0.57109 D15 1.04637 0.00113 0.00000 0.04274 0.04273 1.08910 D16 -2.20205 0.00009 0.00000 0.03895 0.03894 -2.16311 D17 3.12035 -0.00045 0.00000 -0.04278 -0.04276 3.07759 D18 -0.03263 -0.00011 0.00000 -0.03284 -0.03286 -0.06549 D19 -1.25421 -0.00008 0.00000 -0.42411 -0.42402 -1.67823 D20 0.86461 0.00005 0.00000 -0.42893 -0.42910 0.43552 D21 2.95480 -0.00004 0.00000 -0.41862 -0.41854 2.53626 D22 -0.17758 -0.00044 0.00000 -0.11106 -0.11106 -0.28864 D23 3.06101 -0.00109 0.00000 -0.11412 -0.11413 2.94688 D24 2.99236 -0.00011 0.00000 -0.00508 -0.00507 2.98729 D25 -1.24879 -0.00012 0.00000 -0.00729 -0.00728 -1.25607 D26 0.93054 -0.00029 0.00000 -0.00926 -0.00927 0.92127 D27 0.34064 -0.00111 0.00000 -0.01729 -0.01729 0.32335 D28 -2.68785 0.00001 0.00000 -0.01337 -0.01337 -2.70122 D29 -2.63461 -0.00160 0.00000 -0.03295 -0.03295 -2.66756 D30 0.62009 -0.00049 0.00000 -0.02903 -0.02904 0.59106 Item Value Threshold Converged? Maximum Force 0.001603 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.724558 0.001800 NO RMS Displacement 0.229870 0.001200 NO Predicted change in Energy=-7.264563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831891 -0.907902 0.172433 2 6 0 0.181770 -1.410324 -0.222803 3 6 0 1.442165 -0.733269 0.172438 4 8 0 1.605770 0.404334 -0.598695 5 6 0 -1.395039 0.249586 0.998557 6 8 0 -1.214278 1.520151 0.500943 7 6 0 2.752508 1.243086 -0.291782 8 1 0 2.396748 2.039569 0.370285 9 1 0 3.553547 0.667996 0.189131 10 1 0 3.054954 1.624475 -1.271130 11 6 0 -1.091091 1.791673 -0.910243 12 1 0 -1.127904 2.889735 -0.934279 13 1 0 -0.109681 1.426170 -1.247817 14 1 0 -1.919457 1.362917 -1.477613 15 6 0 -1.757228 -1.130806 -1.228190 16 1 0 -2.590202 -1.362042 -1.870275 17 6 0 -0.399000 -1.169832 -1.499401 18 1 0 0.134849 -0.958401 -2.410819 19 1 0 -2.561714 -1.511021 0.738341 20 1 0 -0.017423 -2.321965 0.351889 21 8 0 2.243652 -1.057676 1.013036 22 8 0 -1.264901 0.175193 2.201858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112693 0.000000 3 C 3.278709 1.484322 0.000000 4 O 3.759536 2.337103 1.384035 0.000000 5 C 1.487649 2.594870 3.114193 3.402942 0.000000 6 O 2.526817 3.325724 3.498929 3.225976 1.376456 7 C 5.085170 3.695136 2.416294 1.453516 4.455800 8 H 5.158305 4.142420 2.939218 2.058777 4.239859 9 H 5.611298 3.982208 2.534118 2.117551 5.031772 10 H 5.690172 4.308617 3.200614 2.010236 5.181142 11 C 3.001445 3.513622 3.736966 3.048743 2.472638 12 H 4.017768 4.551039 4.577798 3.709826 3.282927 13 H 3.229706 3.030065 3.014718 2.099590 2.843007 14 H 2.808369 3.698726 4.291522 3.757473 2.765130 15 C 1.420213 2.201965 3.515097 3.750023 2.644819 16 H 2.225743 3.224953 4.563771 4.726857 3.500851 17 C 2.217388 1.422967 2.524979 2.703400 3.040828 18 H 3.247122 2.234693 2.903958 2.702674 3.927293 19 H 1.103018 2.908719 4.117790 4.777465 2.128046 20 H 2.307395 1.095918 2.164845 3.312260 2.988123 21 O 4.164024 2.429612 1.205914 2.267607 3.866422 22 O 2.369206 3.238163 3.503149 4.017008 1.212602 6 7 8 9 10 6 O 0.000000 7 C 4.054697 0.000000 8 H 3.650530 1.095118 0.000000 9 H 4.853405 1.097119 1.803389 0.000000 10 H 4.623577 1.093643 1.816530 1.815436 0.000000 11 C 1.442340 3.931500 3.723738 4.903462 4.165079 12 H 1.985720 4.264018 3.853289 5.302278 4.382995 13 H 2.070538 3.023185 3.045767 4.007354 3.170928 14 H 2.106344 4.821598 4.743649 5.763221 4.985560 15 C 3.211272 5.181692 5.464606 5.783495 5.545314 16 H 3.977797 6.150030 6.439000 6.790276 6.414518 17 C 3.449936 4.148797 4.648891 4.674546 4.448602 18 H 4.054838 4.023556 4.673173 4.592647 4.061669 19 H 3.325650 6.073485 6.109705 6.515072 6.739160 20 H 4.026975 4.560309 4.985131 4.660277 5.258144 21 O 4.343353 2.693509 3.166938 2.317884 3.615184 22 O 2.169006 4.847495 4.498692 5.245127 5.729154 11 12 13 14 15 11 C 0.000000 12 H 1.098942 0.000000 13 H 1.100325 1.810278 0.000000 14 H 1.091755 1.803592 1.825403 0.000000 15 C 3.014251 4.080096 3.041861 2.511410 0.000000 16 H 3.621451 4.592604 3.783458 2.833634 1.076841 17 C 3.097840 4.163022 2.624162 2.954163 1.385590 18 H 3.364159 4.310784 2.664309 3.237214 2.237920 19 H 3.973456 4.921395 4.310961 3.685440 2.158474 20 H 4.434835 5.481716 4.076283 4.532457 2.634850 21 O 4.789396 5.544500 4.101113 5.421631 4.586446 22 O 3.511181 4.150044 3.847042 3.921434 3.703141 16 17 18 19 20 16 H 0.000000 17 C 2.230663 0.000000 18 H 2.807314 1.077209 0.000000 19 H 2.613022 3.130692 4.182589 0.000000 20 H 3.532514 2.213659 3.084647 2.698221 0.000000 21 O 5.636689 3.648086 4.022398 4.834514 2.673575 22 O 4.549921 4.032145 4.951880 2.582039 3.348788 21 22 21 O 0.000000 22 O 3.904255 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.871947 -0.785268 0.223182 2 6 0 0.121091 -1.433319 -0.043838 3 6 0 1.405808 -0.775005 0.301617 4 8 0 1.648240 0.245794 -0.601016 5 6 0 -1.394210 0.444688 0.910258 6 8 0 -1.134179 1.631122 0.262657 7 6 0 2.830225 1.058713 -0.366956 8 1 0 2.501461 1.949585 0.178520 9 1 0 3.587709 0.510322 0.206764 10 1 0 3.176066 1.297007 -1.376740 11 6 0 -0.962717 1.714595 -1.167021 12 1 0 -0.940486 2.801155 -1.330012 13 1 0 0.005723 1.260819 -1.425723 14 1 0 -1.798784 1.258902 -1.701125 15 6 0 -1.775477 -1.187841 -1.135360 16 1 0 -2.603837 -1.457130 -1.768519 17 6 0 -0.415100 -1.328488 -1.357742 18 1 0 0.151071 -1.261427 -2.271708 19 1 0 -2.646254 -1.274531 0.837770 20 1 0 -0.140112 -2.253474 0.634510 21 8 0 2.168395 -1.029360 1.200501 22 8 0 -1.297281 0.517483 2.116785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2434934 0.7940826 0.7523530 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.1645198808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998677 0.031669 0.005933 0.040065 Ang= 5.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138344358950 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9965 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 -0.001264479 0.000424202 -0.000904460 2 6 0.000747180 -0.000774246 -0.001349737 3 6 -0.000304511 -0.000500749 0.000239905 4 8 0.002479892 -0.001423353 0.001398355 5 6 0.000457209 -0.000203937 0.000225613 6 8 -0.000819585 0.000324126 -0.000116490 7 6 0.000033365 0.000810588 -0.001056687 8 1 -0.000193432 -0.000000942 0.000210591 9 1 -0.000105462 -0.000239357 -0.000166998 10 1 0.000691414 0.000410813 0.000053987 11 6 -0.000976813 0.000636119 0.000094259 12 1 0.000009631 -0.000074452 0.000000736 13 1 -0.000587651 0.000370198 -0.000850765 14 1 -0.000004552 0.000107728 0.000119351 15 6 -0.000690693 0.000170384 0.000768696 16 1 0.000003528 0.000145180 -0.000042923 17 6 0.000671136 0.000388825 0.000662549 18 1 -0.000031671 -0.000295244 -0.000067576 19 1 0.000736150 -0.000504525 0.000366302 20 1 -0.000276200 0.000399872 0.000436667 21 8 0.000102534 -0.000207468 -0.000168266 22 8 -0.000676989 0.000036239 0.000146890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002479892 RMS 0.000634635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005461756 RMS 0.002028291 Search for a saddle point. Step number 20 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 13 14 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17438 -0.01723 0.00165 0.00203 0.00578 Eigenvalues --- 0.01495 0.01641 0.01972 0.02699 0.02954 Eigenvalues --- 0.03795 0.04887 0.05445 0.06020 0.06049 Eigenvalues --- 0.06072 0.06210 0.06432 0.08994 0.09178 Eigenvalues --- 0.10221 0.10562 0.11051 0.11444 0.11550 Eigenvalues --- 0.13473 0.13908 0.14336 0.14544 0.14739 Eigenvalues --- 0.14983 0.15086 0.15885 0.18439 0.18978 Eigenvalues --- 0.21780 0.23473 0.25511 0.25809 0.25866 Eigenvalues --- 0.26111 0.26257 0.26424 0.26858 0.27347 Eigenvalues --- 0.27700 0.28884 0.29974 0.33925 0.35799 Eigenvalues --- 0.37230 0.40073 0.41370 0.46818 0.50369 Eigenvalues --- 0.62459 0.66805 0.89965 0.92558 0.94151 Eigenvectors required to have negative eigenvalues: D6 A28 A30 D15 D5 1 -0.33714 0.32056 0.31862 -0.31796 -0.28563 D16 R20 R2 R5 D8 1 -0.27776 0.23081 -0.21901 -0.21018 -0.18788 RFO step: Lambda0=1.668955196D-05 Lambda=-1.73401868D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.26717714 RMS(Int)= 0.02253782 Iteration 2 RMS(Cart)= 0.04196116 RMS(Int)= 0.00158396 Iteration 3 RMS(Cart)= 0.00172357 RMS(Int)= 0.00053895 Iteration 4 RMS(Cart)= 0.00000374 RMS(Int)= 0.00053895 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81125 -0.00004 0.00000 0.00518 0.00518 2.81643 R2 2.68381 -0.00057 0.00000 -0.00209 -0.00209 2.68172 R3 2.08440 -0.00002 0.00000 -0.00263 -0.00263 2.08177 R4 2.80496 0.00191 0.00000 0.00634 0.00634 2.81131 R5 2.68902 0.00119 0.00000 0.00425 0.00425 2.69327 R6 2.07099 -0.00005 0.00000 0.00423 0.00423 2.07522 R7 2.61545 -0.00026 0.00000 -0.00761 -0.00761 2.60783 R8 2.27885 0.00001 0.00000 0.00257 0.00257 2.28142 R9 2.74675 0.00070 0.00000 0.00236 0.00236 2.74911 R10 2.60112 0.00122 0.00000 0.00394 0.00394 2.60507 R11 2.29148 0.00007 0.00000 -0.00360 -0.00360 2.28789 R12 2.72563 0.00069 0.00000 0.00074 0.00074 2.72637 R13 2.06947 0.00019 0.00000 0.00011 0.00011 2.06958 R14 2.07325 -0.00002 0.00000 0.00010 0.00010 2.07335 R15 2.06669 0.00029 0.00000 0.00065 0.00065 2.06734 R16 2.07670 -0.00007 0.00000 -0.00084 -0.00084 2.07586 R17 2.07931 -0.00039 0.00000 -0.00508 -0.00508 2.07423 R18 2.06312 -0.00010 0.00000 0.00011 0.00011 2.06323 R19 2.03494 -0.00001 0.00000 -0.00069 -0.00069 2.03424 R20 2.61839 0.00374 0.00000 0.01123 0.01123 2.62962 R21 2.03563 -0.00002 0.00000 -0.00360 -0.00360 2.03203 A1 2.28411 -0.00033 0.00000 -0.03675 -0.03753 2.24658 A2 1.91222 -0.00108 0.00000 -0.00672 -0.00744 1.90478 A3 2.04310 0.00123 0.00000 0.02401 0.02304 2.06614 A4 2.10408 0.00439 0.00000 0.03558 0.03495 2.13903 A5 1.97593 -0.00318 0.00000 -0.03050 -0.03120 1.94473 A6 2.13751 -0.00142 0.00000 -0.03001 -0.03063 2.10688 A7 1.90386 0.00358 0.00000 0.02645 0.02645 1.93030 A8 2.24884 -0.00187 0.00000 -0.01902 -0.01902 2.22981 A9 2.13049 -0.00171 0.00000 -0.00744 -0.00744 2.12305 A10 2.03747 0.00153 0.00000 0.00095 0.00095 2.03842 A11 2.16038 -0.00050 0.00000 -0.02100 -0.02102 2.13935 A12 2.13512 0.00018 0.00000 0.01755 0.01753 2.15265 A13 1.98371 0.00010 0.00000 0.00452 0.00450 1.98821 A14 2.13968 0.00258 0.00000 0.01041 0.01041 2.15010 A15 1.86612 -0.00033 0.00000 -0.00448 -0.00448 1.86164 A16 1.94562 -0.00064 0.00000 0.00172 0.00172 1.94734 A17 1.80322 0.00134 0.00000 0.00162 0.00162 1.80483 A18 1.93203 0.00010 0.00000 -0.00136 -0.00136 1.93067 A19 1.95798 -0.00009 0.00000 0.00122 0.00122 1.95921 A20 1.95348 -0.00033 0.00000 0.00125 0.00124 1.95473 A21 1.77894 -0.00023 0.00000 0.00463 0.00461 1.78355 A22 1.89000 0.00174 0.00000 -0.01279 -0.01276 1.87724 A23 1.94951 -0.00046 0.00000 0.01983 0.01983 1.96935 A24 1.93380 -0.00034 0.00000 0.01458 0.01460 1.94839 A25 1.93438 -0.00018 0.00000 -0.00812 -0.00817 1.92621 A26 1.96802 -0.00047 0.00000 -0.01569 -0.01565 1.95237 A27 2.19085 -0.00149 0.00000 0.00884 0.00625 2.19710 A28 1.82243 0.00397 0.00000 -0.01400 -0.01638 1.80606 A29 2.25945 -0.00277 0.00000 -0.01200 -0.01420 2.24525 A30 1.80209 0.00286 0.00000 -0.02430 -0.02470 1.77739 A31 2.20181 -0.00128 0.00000 0.00236 0.00199 2.20381 A32 2.27297 -0.00109 0.00000 0.01644 0.01599 2.28896 D1 0.38560 0.00376 0.00000 0.10077 0.10117 0.48676 D2 -2.85784 0.00106 0.00000 0.11467 0.11509 -2.74275 D3 -2.42570 0.00420 0.00000 0.16616 0.16573 -2.25996 D4 0.61405 0.00151 0.00000 0.18005 0.17966 0.79371 D5 -2.16613 0.00337 0.00000 -0.11272 -0.11278 -2.27891 D6 1.11836 0.00546 0.00000 0.00521 0.00578 1.12414 D7 0.62517 0.00253 0.00000 -0.18776 -0.18832 0.43685 D8 -2.37353 0.00462 0.00000 -0.06982 -0.06976 -2.44329 D9 0.37681 -0.00086 0.00000 -0.11319 -0.11316 0.26365 D10 -2.76317 0.00051 0.00000 -0.10758 -0.10758 -2.87074 D11 -3.13704 -0.00185 0.00000 -0.18841 -0.18841 2.95773 D12 0.00617 -0.00048 0.00000 -0.18281 -0.18283 -0.17666 D13 -2.45988 -0.00546 0.00000 -0.03316 -0.03320 -2.49308 D14 0.57109 -0.00114 0.00000 -0.08030 -0.07998 0.49112 D15 1.08910 -0.00417 0.00000 0.04738 0.04706 1.13615 D16 -2.16311 0.00016 0.00000 0.00024 0.00028 -2.16283 D17 3.07759 0.00076 0.00000 -0.01213 -0.01211 3.06548 D18 -0.06549 -0.00050 0.00000 -0.01729 -0.01731 -0.08280 D19 -1.67823 0.00041 0.00000 -0.05900 -0.05900 -1.73723 D20 0.43552 -0.00006 0.00000 -0.06252 -0.06252 0.37300 D21 2.53626 0.00002 0.00000 -0.05921 -0.05920 2.47705 D22 -0.28864 0.00175 0.00000 0.07126 0.07122 -0.21741 D23 2.94688 0.00423 0.00000 0.05759 0.05763 3.00451 D24 2.98729 -0.00013 0.00000 -0.27319 -0.27313 2.71416 D25 -1.25607 0.00009 0.00000 -0.25971 -0.25969 -1.51576 D26 0.92127 0.00042 0.00000 -0.27535 -0.27542 0.64585 D27 0.32335 0.00281 0.00000 0.04449 0.04496 0.36832 D28 -2.70122 -0.00177 0.00000 0.09581 0.09656 -2.60465 D29 -2.66756 0.00482 0.00000 0.16649 0.16574 -2.50182 D30 0.59106 0.00025 0.00000 0.21781 0.21734 0.80840 Item Value Threshold Converged? Maximum Force 0.005462 0.000450 NO RMS Force 0.002028 0.000300 NO Maximum Displacement 1.390271 0.001800 NO RMS Displacement 0.288348 0.001200 NO Predicted change in Energy=-6.622102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753977 -0.868593 0.181619 2 6 0 0.210018 -1.383888 -0.259457 3 6 0 1.485658 -0.771225 0.199432 4 8 0 1.808295 0.320335 -0.580834 5 6 0 -1.299237 0.323392 0.952105 6 8 0 -1.296346 1.594775 0.419233 7 6 0 2.983630 1.082507 -0.188379 8 1 0 2.621277 1.957677 0.361332 9 1 0 3.660629 0.486771 0.436566 10 1 0 3.440900 1.353892 -1.144447 11 6 0 -1.477076 1.862200 -0.986932 12 1 0 -1.863603 2.890422 -0.979688 13 1 0 -0.490498 1.804097 -1.464521 14 1 0 -2.196701 1.189099 -1.457185 15 6 0 -1.730117 -1.080726 -1.221340 16 1 0 -2.554737 -1.425042 -1.821544 17 6 0 -0.372266 -1.085524 -1.525620 18 1 0 0.154979 -0.785037 -2.413312 19 1 0 -2.485930 -1.430081 0.783740 20 1 0 0.034138 -2.353988 0.224200 21 8 0 2.192260 -1.129644 1.110344 22 8 0 -0.985140 0.280226 2.120553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.077824 0.000000 3 C 3.241146 1.487680 0.000000 4 O 3.832057 2.358421 1.380005 0.000000 5 C 1.490391 2.580801 3.085505 3.465063 0.000000 6 O 2.516758 3.406198 3.658662 3.501874 1.378542 7 C 5.136984 3.712288 2.414672 1.454764 4.496656 8 H 5.211808 4.167206 2.960194 2.056576 4.288394 9 H 5.587483 3.986293 2.523745 2.119893 4.989263 10 H 5.803847 4.326343 3.185139 2.012784 5.284540 11 C 2.983189 3.729959 4.137654 3.651838 2.481819 12 H 3.935840 4.805035 5.100542 4.499696 3.261897 13 H 3.383700 3.479389 3.647768 2.875221 2.947308 14 H 2.667541 3.721170 4.488542 4.190791 2.712852 15 C 1.419106 2.186607 3.529248 3.859220 2.623179 16 H 2.227895 3.175796 4.564713 4.860221 3.510902 17 C 2.207000 1.425217 2.554695 2.761142 2.997239 18 H 3.222540 2.236235 2.932121 2.704307 3.830064 19 H 1.101624 2.891112 4.068048 4.833879 2.123972 20 H 2.324988 1.098159 2.147711 3.308734 3.078327 21 O 4.062445 2.422865 1.207274 2.260521 3.785090 22 O 2.381252 3.140401 3.301680 3.886177 1.210698 6 7 8 9 10 6 O 0.000000 7 C 4.353137 0.000000 8 H 3.934821 1.095174 0.000000 9 H 5.079328 1.097171 1.802631 0.000000 10 H 4.994459 1.093989 1.817611 1.816530 0.000000 11 C 1.442734 4.598207 4.315487 5.505830 4.946684 12 H 1.989336 5.233584 4.773101 6.188736 5.525018 13 H 2.059547 3.770782 3.611159 4.751982 3.970016 14 H 2.120414 5.334516 5.206786 6.195794 5.648673 15 C 3.168272 5.288289 5.538174 5.853704 5.716004 16 H 3.965341 6.295120 6.557351 6.883666 6.642936 17 C 3.438078 4.213148 4.667222 4.752529 4.542718 18 H 3.974061 4.054543 4.615599 4.693494 4.120961 19 H 3.270739 6.097065 6.143199 6.447871 6.826107 20 H 4.171446 4.547442 5.030164 4.611557 5.218008 21 O 4.480007 2.684504 3.205718 2.285363 3.579265 22 O 2.172413 4.661111 4.349131 4.945871 5.603821 11 12 13 14 15 11 C 0.000000 12 H 1.098497 0.000000 13 H 1.097635 1.816751 0.000000 14 H 1.091816 1.798182 1.813671 0.000000 15 C 2.963072 3.980732 3.149285 2.329255 0.000000 16 H 3.558636 4.450799 3.849141 2.663584 1.076474 17 C 3.193724 4.281387 2.892684 2.916703 1.391535 18 H 3.421407 4.431585 2.832041 3.215865 2.249849 19 H 3.871974 4.707835 4.415465 3.459119 2.171093 20 H 4.639704 5.705664 4.518483 4.511891 2.612159 21 O 5.178197 6.081052 4.736450 5.588537 4.563352 22 O 3.521521 4.146843 3.926781 3.885117 3.684485 16 17 18 19 20 16 H 0.000000 17 C 2.228457 0.000000 18 H 2.846464 1.075304 0.000000 19 H 2.606197 3.149514 4.196621 0.000000 20 H 3.427868 2.199098 3.071267 2.741794 0.000000 21 O 5.587236 3.677913 4.084779 4.699191 2.634722 22 O 4.572931 3.941505 4.794850 2.639051 3.402083 21 22 21 O 0.000000 22 O 3.619962 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.703390 -0.962100 0.377307 2 6 0 0.259887 -1.395746 -0.146949 3 6 0 1.517588 -0.666889 0.169513 4 8 0 1.718519 0.365346 -0.724093 5 6 0 -1.282734 0.321491 1.007155 6 8 0 -1.397078 1.535917 0.364916 7 6 0 2.862311 1.230551 -0.480166 8 1 0 2.476806 2.129207 0.012996 9 1 0 3.614417 0.737441 0.148295 10 1 0 3.241168 1.439560 -1.484951 11 6 0 -1.680875 1.660577 -1.044126 12 1 0 -2.133822 2.659669 -1.102003 13 1 0 -0.723679 1.618559 -1.579676 14 1 0 -2.381509 0.904376 -1.403759 15 6 0 -1.751316 -1.301326 -0.999824 16 1 0 -2.586349 -1.749167 -1.510661 17 6 0 -0.417316 -1.251773 -1.392706 18 1 0 0.033475 -1.003261 -2.336798 19 1 0 -2.358143 -1.508873 1.074382 20 1 0 0.178885 -2.325805 0.431309 21 8 0 2.300870 -0.895876 1.059202 22 8 0 -0.895584 0.405811 2.151181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611760 0.7573174 0.7210402 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.0056256916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997687 -0.012479 -0.046614 -0.047865 Ang= -7.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.136363261167 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571842 0.002112215 0.001142292 2 6 0.001631866 -0.001299514 -0.001647825 3 6 0.000063377 0.001103995 0.000586010 4 8 -0.001634205 -0.000068298 0.000082268 5 6 0.001135598 0.000907372 -0.000877122 6 8 -0.000439075 -0.000161673 0.000277944 7 6 -0.000111249 0.000289917 -0.001146841 8 1 -0.000349537 -0.000087043 -0.000073305 9 1 0.000100697 -0.000325340 -0.000223555 10 1 0.000509512 0.000297277 0.000311095 11 6 0.000011834 -0.000009073 0.000767044 12 1 0.000842397 0.000588611 -0.000304620 13 1 -0.000463100 -0.000295274 0.000185768 14 1 -0.000822571 0.000968856 0.000051642 15 6 0.003493531 -0.007791884 -0.002088121 16 1 -0.001147111 0.004672748 -0.001106296 17 6 -0.000916784 0.003544974 0.002657941 18 1 -0.000553042 -0.001838697 -0.001097644 19 1 0.002537363 -0.002930425 0.000118430 20 1 -0.001916357 0.000759506 0.001836969 21 8 0.000062874 -0.001275403 0.000308996 22 8 -0.001464176 0.000837154 0.000238931 ------------------------------------------------------------------- Cartesian Forces: Max 0.007791884 RMS 0.001654853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004369693 RMS 0.001470378 Search for a saddle point. Step number 21 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.17409 0.00104 0.00181 0.00458 0.01001 Eigenvalues --- 0.01496 0.01667 0.02008 0.02695 0.03006 Eigenvalues --- 0.03805 0.04889 0.05445 0.06021 0.06049 Eigenvalues --- 0.06072 0.06211 0.06432 0.08989 0.09172 Eigenvalues --- 0.10266 0.10565 0.11030 0.11443 0.11549 Eigenvalues --- 0.13473 0.13906 0.14343 0.14545 0.14738 Eigenvalues --- 0.14983 0.15091 0.15880 0.18442 0.19012 Eigenvalues --- 0.21780 0.23473 0.25521 0.25810 0.25866 Eigenvalues --- 0.26113 0.26260 0.26446 0.26877 0.27350 Eigenvalues --- 0.27700 0.28945 0.30008 0.33940 0.35810 Eigenvalues --- 0.37231 0.40102 0.41413 0.46824 0.50369 Eigenvalues --- 0.62535 0.66977 0.89964 0.92564 0.94150 Eigenvectors required to have negative eigenvalues: D6 A28 A30 D15 D5 1 -0.33687 0.32350 0.31999 -0.31866 -0.28296 D16 R20 R2 R5 D8 1 -0.27871 0.22998 -0.21857 -0.21020 -0.18410 RFO step: Lambda0=3.977324610D-05 Lambda=-2.98449381D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11820472 RMS(Int)= 0.00613176 Iteration 2 RMS(Cart)= 0.00766732 RMS(Int)= 0.00025629 Iteration 3 RMS(Cart)= 0.00004964 RMS(Int)= 0.00025416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81643 0.00208 0.00000 -0.00375 -0.00375 2.81268 R2 2.68172 0.00187 0.00000 0.00384 0.00384 2.68556 R3 2.08177 -0.00013 0.00000 0.00010 0.00010 2.08187 R4 2.81131 -0.00124 0.00000 -0.00228 -0.00228 2.80902 R5 2.69327 -0.00051 0.00000 -0.00381 -0.00381 2.68946 R6 2.07522 0.00045 0.00000 -0.00196 -0.00196 2.07326 R7 2.60783 0.00033 0.00000 0.00228 0.00228 2.61011 R8 2.28142 0.00065 0.00000 -0.00140 -0.00140 2.28002 R9 2.74911 -0.00009 0.00000 -0.00186 -0.00186 2.74725 R10 2.60507 0.00063 0.00000 -0.00214 -0.00214 2.60292 R11 2.28789 -0.00018 0.00000 0.00210 0.00210 2.28999 R12 2.72637 -0.00040 0.00000 -0.00132 -0.00132 2.72506 R13 2.06958 0.00001 0.00000 0.00033 0.00033 2.06991 R14 2.07335 0.00011 0.00000 -0.00010 -0.00010 2.07326 R15 2.06734 0.00001 0.00000 -0.00047 -0.00047 2.06687 R16 2.07586 0.00025 0.00000 0.00133 0.00133 2.07719 R17 2.07423 -0.00048 0.00000 -0.00070 -0.00070 2.07353 R18 2.06323 -0.00008 0.00000 -0.00022 -0.00022 2.06302 R19 2.03424 0.00000 0.00000 -0.00006 -0.00006 2.03418 R20 2.62962 -0.00339 0.00000 -0.00944 -0.00944 2.62018 R21 2.03203 0.00012 0.00000 0.00306 0.00306 2.03509 A1 2.24658 0.00236 0.00000 0.01756 0.01714 2.26373 A2 1.90478 -0.00032 0.00000 0.01211 0.01173 1.91650 A3 2.06614 -0.00147 0.00000 -0.01186 -0.01236 2.05378 A4 2.13903 -0.00298 0.00000 -0.02346 -0.02377 2.11527 A5 1.94473 0.00161 0.00000 0.01936 0.01901 1.96374 A6 2.10688 0.00163 0.00000 0.02465 0.02436 2.13124 A7 1.93030 -0.00329 0.00000 -0.01951 -0.01951 1.91079 A8 2.22981 0.00053 0.00000 0.00987 0.00987 2.23968 A9 2.12305 0.00276 0.00000 0.00962 0.00961 2.13266 A10 2.03842 0.00139 0.00000 0.00395 0.00395 2.04236 A11 2.13935 0.00437 0.00000 0.01383 0.01382 2.15318 A12 2.15265 -0.00149 0.00000 -0.00745 -0.00746 2.14519 A13 1.98821 -0.00292 0.00000 -0.00598 -0.00599 1.98222 A14 2.15010 0.00415 0.00000 -0.00384 -0.00384 2.14626 A15 1.86164 -0.00062 0.00000 0.00250 0.00250 1.86415 A16 1.94734 -0.00041 0.00000 -0.00554 -0.00554 1.94180 A17 1.80483 0.00116 0.00000 0.00535 0.00534 1.81018 A18 1.93067 0.00034 0.00000 0.00286 0.00286 1.93352 A19 1.95921 -0.00010 0.00000 -0.00183 -0.00183 1.95738 A20 1.95473 -0.00035 0.00000 -0.00317 -0.00317 1.95156 A21 1.78355 0.00014 0.00000 -0.00141 -0.00141 1.78214 A22 1.87724 -0.00013 0.00000 0.00976 0.00977 1.88701 A23 1.96935 0.00058 0.00000 -0.01068 -0.01068 1.95867 A24 1.94839 -0.00052 0.00000 -0.01014 -0.01013 1.93826 A25 1.92621 -0.00033 0.00000 0.00439 0.00439 1.93060 A26 1.95237 0.00024 0.00000 0.00697 0.00698 1.95935 A27 2.19710 0.00062 0.00000 -0.00249 -0.00363 2.19347 A28 1.80606 -0.00161 0.00000 0.00981 0.00874 1.81480 A29 2.24525 0.00103 0.00000 0.01363 0.01263 2.25788 A30 1.77739 -0.00129 0.00000 0.01802 0.01777 1.79516 A31 2.20381 0.00112 0.00000 -0.00122 -0.00146 2.20235 A32 2.28896 0.00027 0.00000 -0.01054 -0.01081 2.27815 D1 0.48676 0.00087 0.00000 -0.06368 -0.06347 0.42329 D2 -2.74275 0.00017 0.00000 -0.05816 -0.05795 -2.80070 D3 -2.25996 -0.00028 0.00000 -0.11184 -0.11204 -2.37201 D4 0.79371 -0.00098 0.00000 -0.10631 -0.10652 0.68719 D5 -2.27891 0.00159 0.00000 0.08694 0.08688 -2.19203 D6 1.12414 0.00135 0.00000 0.00748 0.00782 1.13196 D7 0.43685 0.00315 0.00000 0.14416 0.14382 0.58067 D8 -2.44329 0.00292 0.00000 0.06470 0.06477 -2.37852 D9 0.26365 -0.00031 0.00000 0.00126 0.00130 0.26495 D10 -2.87074 0.00005 0.00000 0.00443 0.00447 -2.86628 D11 2.95773 0.00086 0.00000 0.05561 0.05557 3.01330 D12 -0.17666 0.00122 0.00000 0.05878 0.05874 -0.11792 D13 -2.49308 -0.00042 0.00000 0.00587 0.00587 -2.48722 D14 0.49112 0.00020 0.00000 0.04256 0.04274 0.53386 D15 1.13615 -0.00153 0.00000 -0.05045 -0.05064 1.08552 D16 -2.16283 -0.00091 0.00000 -0.01376 -0.01376 -2.17659 D17 3.06548 0.00054 0.00000 0.02239 0.02239 3.08787 D18 -0.08280 0.00020 0.00000 0.01946 0.01946 -0.06334 D19 -1.73723 0.00030 0.00000 0.07082 0.07083 -1.66640 D20 0.37300 0.00007 0.00000 0.07267 0.07267 0.44567 D21 2.47705 0.00014 0.00000 0.06928 0.06927 2.54632 D22 -0.21741 0.00165 0.00000 0.07408 0.07409 -0.14332 D23 3.00451 0.00227 0.00000 0.06922 0.06921 3.07372 D24 2.71416 0.00186 0.00000 0.12031 0.12032 2.83448 D25 -1.51576 0.00129 0.00000 0.11222 0.11223 -1.40352 D26 0.64585 0.00189 0.00000 0.12102 0.12100 0.76684 D27 0.36832 -0.00105 0.00000 -0.02571 -0.02550 0.34282 D28 -2.60465 -0.00182 0.00000 -0.06648 -0.06611 -2.67077 D29 -2.50182 -0.00119 0.00000 -0.10483 -0.10519 -2.60701 D30 0.80840 -0.00196 0.00000 -0.14560 -0.14581 0.66259 Item Value Threshold Converged? Maximum Force 0.004370 0.000450 NO RMS Force 0.001470 0.000300 NO Maximum Displacement 0.529330 0.001800 NO RMS Displacement 0.118608 0.001200 NO Predicted change in Energy=-1.747452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790517 -0.892153 0.157343 2 6 0 0.215785 -1.387491 -0.217276 3 6 0 1.480048 -0.744110 0.226907 4 8 0 1.766873 0.325959 -0.597973 5 6 0 -1.379226 0.282641 0.973466 6 8 0 -1.275759 1.558905 0.465828 7 6 0 2.939581 1.118988 -0.267301 8 1 0 2.589077 1.970747 0.325522 9 1 0 3.673251 0.528549 0.295533 10 1 0 3.327685 1.427041 -1.242362 11 6 0 -1.388445 1.855506 -0.940870 12 1 0 -1.583494 2.937237 -0.933535 13 1 0 -0.424485 1.631972 -1.415012 14 1 0 -2.214891 1.319095 -1.411044 15 6 0 -1.703474 -1.097792 -1.246142 16 1 0 -2.520759 -1.366370 -1.893168 17 6 0 -0.340177 -1.113654 -1.498453 18 1 0 0.209625 -0.861067 -2.389342 19 1 0 -2.515124 -1.502232 0.719875 20 1 0 0.006885 -2.319847 0.321933 21 8 0 2.197766 -1.059099 1.144180 22 8 0 -1.184070 0.218819 2.167754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.100225 0.000000 3 C 3.274652 1.486472 0.000000 4 O 3.835273 2.342374 1.381211 0.000000 5 C 1.488407 2.598320 3.128420 3.516993 0.000000 6 O 2.523455 3.372326 3.599365 3.451005 1.377408 7 C 5.157405 3.701892 2.417770 1.453782 4.570675 8 H 5.235009 4.147880 2.934300 2.057714 4.360844 9 H 5.647145 3.986008 2.536634 2.115106 5.103684 10 H 5.790840 4.319296 3.207244 2.015875 5.326778 11 C 2.986195 3.689738 4.043508 3.523226 2.477634 12 H 3.987116 4.738534 4.927903 4.261025 3.274944 13 H 3.272545 3.310842 3.459611 2.678670 2.904660 14 H 2.744002 3.828691 4.537870 4.183521 2.731018 15 C 1.421139 2.196826 3.525588 3.806639 2.633892 16 H 2.227719 3.209008 4.570381 4.788037 3.498560 17 C 2.212286 1.423199 2.535084 2.706106 3.023184 18 H 3.238385 2.234957 2.910741 2.653876 3.891142 19 H 1.101678 2.889512 4.096238 4.838854 2.130808 20 H 2.301316 1.097120 2.159209 3.308183 3.019725 21 O 4.111948 2.426860 1.206535 2.266970 3.824171 22 O 2.375665 3.198154 3.433896 4.045835 1.211810 6 7 8 9 10 6 O 0.000000 7 C 4.301173 0.000000 8 H 3.889248 1.095347 0.000000 9 H 5.057996 1.097119 1.804512 0.000000 10 H 4.911924 1.093740 1.816429 1.814339 0.000000 11 C 1.442037 4.441617 4.175848 5.376827 4.745141 12 H 1.988144 4.920173 4.464267 5.911493 5.147402 13 H 2.065809 3.591285 3.496538 4.575472 3.761726 14 H 2.112375 5.283632 5.149603 6.181228 5.546192 15 C 3.189330 5.237385 5.505638 5.825025 5.629152 16 H 3.958804 6.215767 6.493794 6.837170 6.513908 17 C 3.446199 4.154183 4.628276 4.692848 4.469220 18 H 4.026739 3.984512 4.588185 4.597423 4.034018 19 H 3.312269 6.131812 6.186272 6.526877 6.824180 20 H 4.087860 4.557794 5.007686 4.642876 5.245370 21 O 4.402213 2.699376 3.162798 2.327635 3.626734 22 O 2.168130 4.872811 4.549693 5.214854 5.783132 11 12 13 14 15 11 C 0.000000 12 H 1.099200 0.000000 13 H 1.097267 1.810756 0.000000 14 H 1.091702 1.801405 1.817542 0.000000 15 C 2.985700 4.048898 3.019262 2.475900 0.000000 16 H 3.545348 4.507815 3.689588 2.745491 1.076444 17 C 3.197761 4.274890 2.748187 3.072533 1.386539 18 H 3.468669 4.445420 2.750756 3.404181 2.241181 19 H 3.911762 4.828103 4.330329 3.548358 2.165080 20 H 4.579867 5.634042 4.338194 4.602325 2.622519 21 O 5.069838 5.880946 4.546155 5.626412 4.575457 22 O 3.519099 4.143347 3.925580 3.883425 3.695664 16 17 18 19 20 16 H 0.000000 17 C 2.230382 0.000000 18 H 2.820730 1.076924 0.000000 19 H 2.616579 3.130873 4.183609 0.000000 20 H 3.493533 2.211144 3.085475 2.680929 0.000000 21 O 5.619998 3.664374 4.059273 4.752655 2.658107 22 O 4.559676 3.991079 4.886272 2.613441 3.357120 21 22 21 O 0.000000 22 O 3.757338 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.765423 -0.944637 0.225503 2 6 0 0.249832 -1.392668 -0.160453 3 6 0 1.499017 -0.686221 0.226933 4 8 0 1.735788 0.348758 -0.656527 5 6 0 -1.380238 0.283465 0.973000 6 8 0 -1.328303 1.534592 0.399209 7 6 0 2.886542 1.195729 -0.388411 8 1 0 2.517588 2.064960 0.166654 9 1 0 3.649009 0.659398 0.190091 10 1 0 3.247633 1.465694 -1.384904 11 6 0 -1.474513 1.754499 -1.018442 12 1 0 -1.705691 2.828206 -1.062590 13 1 0 -0.511678 1.538518 -1.498335 14 1 0 -2.290225 1.167817 -1.445326 15 6 0 -1.695094 -1.219330 -1.167061 16 1 0 -2.513633 -1.547488 -1.784345 17 6 0 -0.336466 -1.203528 -1.443409 18 1 0 0.189488 -0.979298 -2.356021 19 1 0 -2.459547 -1.548327 0.831675 20 1 0 0.081501 -2.302353 0.429302 21 8 0 2.242230 -0.929884 1.145623 22 8 0 -1.163014 0.287663 2.165175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2488668 0.7546357 0.7264901 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.9730397752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999373 -0.021432 0.026223 0.010343 Ang= -4.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138333494506 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9965 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 -0.000424203 0.001030875 -0.000322927 2 6 0.000764251 -0.000293508 -0.000652228 3 6 -0.000407788 0.000150697 0.000305168 4 8 -0.000104996 0.000229821 0.000045209 5 6 0.000997304 -0.000323638 -0.000027749 6 8 -0.001148917 0.000340887 -0.000080494 7 6 -0.000073750 -0.000010290 0.000046369 8 1 0.000012834 -0.000023030 0.000061919 9 1 0.000033211 -0.000048861 -0.000032988 10 1 -0.000052230 -0.000015140 -0.000018972 11 6 0.000635283 -0.000355811 -0.000109786 12 1 0.000361488 0.000057862 0.000050259 13 1 -0.000056062 -0.000406055 -0.000143913 14 1 -0.000309157 0.000128594 0.000196966 15 6 -0.000214631 -0.002163935 0.000257993 16 1 -0.000190853 0.001668370 -0.000403077 17 6 0.000148400 0.001294834 0.000522022 18 1 -0.000085912 -0.000750340 -0.000273932 19 1 0.000975152 -0.000882276 0.000282307 20 1 -0.000461251 0.000445868 0.000511448 21 8 0.000217347 -0.000161115 -0.000259117 22 8 -0.000615520 0.000086191 0.000045522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163935 RMS 0.000547404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465763 RMS 0.000392407 Search for a saddle point. Step number 22 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.17417 0.00115 0.00309 0.00440 0.00758 Eigenvalues --- 0.01502 0.01691 0.02010 0.02699 0.02989 Eigenvalues --- 0.03805 0.04889 0.05444 0.06021 0.06049 Eigenvalues --- 0.06072 0.06211 0.06433 0.09000 0.09186 Eigenvalues --- 0.10262 0.10572 0.11047 0.11443 0.11552 Eigenvalues --- 0.13478 0.13905 0.14347 0.14547 0.14738 Eigenvalues --- 0.14982 0.15095 0.15888 0.18446 0.19029 Eigenvalues --- 0.21781 0.23473 0.25524 0.25810 0.25866 Eigenvalues --- 0.26113 0.26261 0.26453 0.26884 0.27350 Eigenvalues --- 0.27700 0.28961 0.30017 0.33889 0.35813 Eigenvalues --- 0.37229 0.40109 0.41399 0.46820 0.50369 Eigenvalues --- 0.62402 0.66884 0.89937 0.92565 0.94110 Eigenvectors required to have negative eigenvalues: D6 A28 D15 A30 D5 1 -0.33674 0.32145 -0.31978 0.31935 -0.28231 D16 R20 R2 R5 D8 1 -0.27835 0.22996 -0.21856 -0.21019 -0.18461 RFO step: Lambda0=2.784023553D-09 Lambda=-1.08065165D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13356035 RMS(Int)= 0.01013412 Iteration 2 RMS(Cart)= 0.01165600 RMS(Int)= 0.00011259 Iteration 3 RMS(Cart)= 0.00010398 RMS(Int)= 0.00009058 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81268 -0.00045 0.00000 -0.00386 -0.00386 2.80882 R2 2.68556 -0.00018 0.00000 -0.00055 -0.00055 2.68501 R3 2.08187 -0.00001 0.00000 0.00082 0.00082 2.08269 R4 2.80902 -0.00022 0.00000 -0.00376 -0.00376 2.80526 R5 2.68946 -0.00007 0.00000 -0.00337 -0.00337 2.68608 R6 2.07326 -0.00004 0.00000 -0.00026 -0.00026 2.07300 R7 2.61011 0.00000 0.00000 0.00098 0.00098 2.61109 R8 2.28002 -0.00003 0.00000 0.00026 0.00026 2.28028 R9 2.74725 -0.00010 0.00000 0.00015 0.00015 2.74740 R10 2.60292 -0.00022 0.00000 0.00151 0.00151 2.60444 R11 2.28999 -0.00006 0.00000 0.00019 0.00019 2.29018 R12 2.72506 -0.00016 0.00000 0.00031 0.00031 2.72536 R13 2.06991 0.00001 0.00000 0.00029 0.00029 2.07019 R14 2.07326 0.00003 0.00000 -0.00080 -0.00080 2.07245 R15 2.06687 -0.00001 0.00000 0.00031 0.00031 2.06718 R16 2.07719 -0.00001 0.00000 0.00002 0.00002 2.07721 R17 2.07353 0.00010 0.00000 0.00202 0.00202 2.07555 R18 2.06302 0.00009 0.00000 0.00158 0.00158 2.06460 R19 2.03418 -0.00003 0.00000 -0.00048 -0.00048 2.03370 R20 2.62018 -0.00007 0.00000 -0.00018 -0.00018 2.62000 R21 2.03509 0.00001 0.00000 0.00088 0.00088 2.03597 A1 2.26373 -0.00079 0.00000 0.00555 0.00546 2.26919 A2 1.91650 0.00057 0.00000 0.00413 0.00404 1.92054 A3 2.05378 0.00027 0.00000 -0.00233 -0.00244 2.05135 A4 2.11527 -0.00011 0.00000 0.00023 0.00012 2.11538 A5 1.96374 0.00009 0.00000 0.00064 0.00051 1.96425 A6 2.13124 0.00014 0.00000 0.00891 0.00881 2.14005 A7 1.91079 -0.00006 0.00000 0.00205 0.00205 1.91285 A8 2.23968 0.00010 0.00000 0.00149 0.00149 2.24117 A9 2.13266 -0.00005 0.00000 -0.00355 -0.00355 2.12911 A10 2.04236 -0.00020 0.00000 -0.00435 -0.00435 2.03801 A11 2.15318 -0.00120 0.00000 -0.00370 -0.00380 2.14937 A12 2.14519 0.00054 0.00000 -0.00224 -0.00235 2.14284 A13 1.98222 0.00066 0.00000 0.00415 0.00404 1.98626 A14 2.14626 -0.00147 0.00000 -0.00949 -0.00949 2.13676 A15 1.86415 0.00004 0.00000 0.01047 0.01048 1.87463 A16 1.94180 -0.00003 0.00000 -0.00571 -0.00572 1.93608 A17 1.81018 -0.00009 0.00000 -0.00675 -0.00676 1.80342 A18 1.93352 0.00001 0.00000 -0.00062 -0.00061 1.93291 A19 1.95738 0.00005 0.00000 0.00044 0.00045 1.95782 A20 1.95156 0.00001 0.00000 0.00207 0.00205 1.95361 A21 1.78214 -0.00004 0.00000 -0.00562 -0.00565 1.77649 A22 1.88701 0.00011 0.00000 0.01431 0.01433 1.90134 A23 1.95867 -0.00032 0.00000 -0.01600 -0.01601 1.94266 A24 1.93826 0.00007 0.00000 -0.00472 -0.00471 1.93355 A25 1.93060 0.00013 0.00000 0.00413 0.00407 1.93467 A26 1.95935 0.00004 0.00000 0.00672 0.00675 1.96610 A27 2.19347 0.00024 0.00000 0.00247 0.00207 2.19554 A28 1.81480 -0.00045 0.00000 0.00265 0.00225 1.81705 A29 2.25788 0.00031 0.00000 0.00386 0.00347 2.26135 A30 1.79516 -0.00002 0.00000 0.01127 0.01112 1.80628 A31 2.20235 0.00006 0.00000 -0.00124 -0.00138 2.20096 A32 2.27815 -0.00003 0.00000 -0.00639 -0.00654 2.27161 D1 0.42329 -0.00053 0.00000 -0.04423 -0.04422 0.37907 D2 -2.80070 -0.00049 0.00000 -0.07249 -0.07245 -2.87315 D3 -2.37201 -0.00081 0.00000 -0.06872 -0.06877 -2.44078 D4 0.68719 -0.00077 0.00000 -0.09698 -0.09700 0.59019 D5 -2.19203 0.00041 0.00000 0.07100 0.07102 -2.12102 D6 1.13196 -0.00015 0.00000 0.02308 0.02309 1.15505 D7 0.58067 0.00073 0.00000 0.09829 0.09827 0.67895 D8 -2.37852 0.00017 0.00000 0.05036 0.05035 -2.32817 D9 0.26495 0.00020 0.00000 0.10526 0.10528 0.37023 D10 -2.86628 0.00020 0.00000 0.10621 0.10623 -2.76004 D11 3.01330 0.00056 0.00000 0.13240 0.13238 -3.13751 D12 -0.11792 0.00055 0.00000 0.13335 0.13333 0.01541 D13 -2.48722 0.00011 0.00000 -0.00661 -0.00661 -2.49383 D14 0.53386 0.00023 0.00000 0.02204 0.02212 0.55599 D15 1.08552 -0.00026 0.00000 -0.03425 -0.03433 1.05119 D16 -2.17659 -0.00014 0.00000 -0.00560 -0.00560 -2.18218 D17 3.08787 0.00009 0.00000 0.00575 0.00575 3.09361 D18 -0.06334 0.00010 0.00000 0.00490 0.00490 -0.05844 D19 -1.66640 0.00010 0.00000 0.12759 0.12759 -1.53882 D20 0.44567 0.00011 0.00000 0.13014 0.13012 0.57579 D21 2.54632 0.00006 0.00000 0.12567 0.12570 2.67202 D22 -0.14332 0.00002 0.00000 -0.08948 -0.08951 -0.23283 D23 3.07372 -0.00003 0.00000 -0.06336 -0.06334 3.01039 D24 2.83448 0.00069 0.00000 0.16653 0.16659 3.00106 D25 -1.40352 0.00080 0.00000 0.16436 0.16438 -1.23915 D26 0.76684 0.00071 0.00000 0.17239 0.17231 0.93916 D27 0.34282 -0.00016 0.00000 -0.01441 -0.01442 0.32840 D28 -2.67077 -0.00029 0.00000 -0.04546 -0.04540 -2.71616 D29 -2.60701 -0.00073 0.00000 -0.06459 -0.06465 -2.67166 D30 0.66259 -0.00086 0.00000 -0.09563 -0.09563 0.56697 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.522401 0.001800 NO RMS Displacement 0.136205 0.001200 NO Predicted change in Energy=-6.813396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813300 -0.895865 0.174138 2 6 0 0.206422 -1.382382 -0.212499 3 6 0 1.480431 -0.738505 0.194945 4 8 0 1.692994 0.392938 -0.569141 5 6 0 -1.421307 0.286244 0.985455 6 8 0 -1.296659 1.553839 0.459030 7 6 0 2.873158 1.182235 -0.256200 8 1 0 2.589559 1.902709 0.518787 9 1 0 3.692611 0.541120 0.090506 10 1 0 3.109755 1.669729 -1.206459 11 6 0 -1.259519 1.801165 -0.961318 12 1 0 -1.307051 2.898687 -0.999411 13 1 0 -0.303168 1.438351 -1.361442 14 1 0 -2.121676 1.356938 -1.464300 15 6 0 -1.731590 -1.109201 -1.228222 16 1 0 -2.557580 -1.336753 -1.879485 17 6 0 -0.369849 -1.132965 -1.487693 18 1 0 0.167904 -0.921833 -2.397097 19 1 0 -2.504667 -1.534786 0.747237 20 1 0 -0.012415 -2.286711 0.368595 21 8 0 2.263610 -1.095020 1.040870 22 8 0 -1.291508 0.241711 2.189571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113165 0.000000 3 C 3.297554 1.484482 0.000000 4 O 3.808882 2.342830 1.381728 0.000000 5 C 1.486363 2.620860 3.177279 3.482388 0.000000 6 O 2.519748 3.366244 3.610652 3.367915 1.378208 7 C 5.144568 3.700088 2.415049 1.453859 4.559269 8 H 5.228381 4.123827 2.882890 2.065630 4.349459 9 H 5.690956 3.993142 2.557751 2.110819 5.197890 10 H 5.720559 4.328127 3.227727 2.010866 5.220062 11 C 2.978238 3.583948 3.910779 3.294578 2.472061 12 H 4.004014 4.608404 4.735579 3.932453 3.282927 13 H 3.176015 3.088088 3.215940 2.388576 2.843504 14 H 2.802623 3.806694 4.485437 4.035135 2.763730 15 C 1.420846 2.205042 3.532690 3.797182 2.635130 16 H 2.228385 3.228100 4.578940 4.772443 3.483262 17 C 2.213922 1.421413 2.531878 2.725333 3.039108 18 H 3.246089 2.232948 2.911188 2.719549 3.927684 19 H 1.102112 2.879987 4.101231 4.803054 2.132267 20 H 2.283737 1.096983 2.157704 3.311841 2.997598 21 O 4.172779 2.426012 1.206674 2.265338 3.935680 22 O 2.372407 3.263650 3.552886 4.067016 1.211910 6 7 8 9 10 6 O 0.000000 7 C 4.247000 0.000000 8 H 3.902303 1.095498 0.000000 9 H 5.104334 1.096694 1.803905 0.000000 10 H 4.712087 1.093902 1.816964 1.815378 0.000000 11 C 1.442199 4.237839 4.125097 5.217053 4.378119 12 H 1.983879 4.579598 4.298892 5.634063 4.589268 13 H 2.077133 3.372862 3.481201 4.345046 3.424266 14 H 2.102052 5.141827 5.140645 6.073624 5.247112 15 C 3.182415 5.234425 5.549412 5.821045 5.582253 16 H 3.926079 6.202682 6.537497 6.817049 6.450627 17 C 3.444941 4.170590 4.690350 4.668710 4.476811 18 H 4.053561 4.040908 4.727032 4.555432 4.097354 19 H 3.328956 6.108198 6.149772 6.568633 6.753339 20 H 4.050591 4.555270 4.933971 4.669173 5.280357 21 O 4.475545 2.690693 3.060261 2.371116 3.662006 22 O 2.171745 4.920449 4.540167 5.416379 5.739632 11 12 13 14 15 11 C 0.000000 12 H 1.099211 0.000000 13 H 1.098336 1.808709 0.000000 14 H 1.092539 1.804640 1.823233 0.000000 15 C 2.960459 4.036800 2.923724 2.507936 0.000000 16 H 3.517743 4.503032 3.612748 2.760138 1.076189 17 C 3.110900 4.167851 2.575277 3.044513 1.386444 18 H 3.393187 4.327285 2.620107 3.362303 2.238180 19 H 3.949446 4.913324 4.258248 3.660553 2.163611 20 H 4.476010 5.516872 4.117482 4.591804 2.625246 21 O 4.980872 5.732544 4.333292 5.614152 4.594628 22 O 3.515824 4.150828 3.875366 3.909435 3.701344 16 17 18 19 20 16 H 0.000000 17 C 2.231859 0.000000 18 H 2.805056 1.077390 0.000000 19 H 2.634708 3.116700 4.171952 0.000000 20 H 3.526209 2.214654 3.089410 2.630604 0.000000 21 O 5.641877 3.651051 4.030086 4.797507 2.655630 22 O 4.544415 4.032550 4.951892 2.589985 3.368227 21 22 21 O 0.000000 22 O 3.968025 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.801127 -0.900437 0.232103 2 6 0 0.224604 -1.399883 -0.103208 3 6 0 1.491050 -0.713737 0.255963 4 8 0 1.698679 0.352640 -0.597795 5 6 0 -1.423277 0.347840 0.945059 6 8 0 -1.305989 1.568743 0.316490 7 6 0 2.870631 1.175112 -0.345257 8 1 0 2.576874 1.954572 0.366267 9 1 0 3.693316 0.571792 0.057150 10 1 0 3.108560 1.584615 -1.331319 11 6 0 -1.262937 1.698444 -1.119220 12 1 0 -1.319166 2.788643 -1.247942 13 1 0 -0.301455 1.312071 -1.483375 14 1 0 -2.118640 1.206908 -1.588057 15 6 0 -1.709867 -1.227949 -1.147466 16 1 0 -2.530337 -1.515470 -1.781771 17 6 0 -0.346552 -1.261377 -1.397431 18 1 0 0.194533 -1.121343 -2.318511 19 1 0 -2.490469 -1.495827 0.852562 20 1 0 0.009878 -2.255067 0.549420 21 8 0 2.272367 -0.992591 1.132231 22 8 0 -1.299838 0.403837 2.149365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2505974 0.7609149 0.7259804 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5957463447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 0.014776 0.011205 0.010203 Ang= 2.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138837438128 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9965 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 0.000423253 -0.000701980 0.000372445 2 6 -0.000566945 0.000055124 0.000326322 3 6 0.000303913 0.000326182 0.000138315 4 8 -0.000199553 -0.000153195 -0.000262928 5 6 -0.000388429 0.000561671 -0.000329547 6 8 0.000119796 -0.000412057 0.000444953 7 6 0.000033085 0.000017986 0.000018028 8 1 -0.000011623 -0.000007378 -0.000044852 9 1 0.000045801 0.000060793 -0.000025648 10 1 -0.000039871 0.000053855 0.000066800 11 6 -0.000185819 0.000450110 0.000076901 12 1 0.000041479 0.000041447 -0.000133543 13 1 0.000039310 0.000285068 0.000197844 14 1 0.000134961 0.000301102 -0.000156788 15 6 0.000482695 0.000068602 -0.000267694 16 1 -0.000019762 -0.000459544 0.000074299 17 6 -0.000294370 -0.000485216 -0.000401220 18 1 0.000048042 0.000037995 0.000019949 19 1 -0.000404599 0.000321533 -0.000073384 20 1 0.000150500 -0.000240244 -0.000150378 21 8 -0.000031874 -0.000161166 0.000067480 22 8 0.000320012 0.000039311 0.000042647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701980 RMS 0.000264417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003177809 RMS 0.000661686 Search for a saddle point. Step number 23 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 13 14 15 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.17432 0.00189 0.00268 0.00648 0.01029 Eigenvalues --- 0.01510 0.01687 0.01996 0.02701 0.02979 Eigenvalues --- 0.03817 0.04888 0.05448 0.06021 0.06049 Eigenvalues --- 0.06072 0.06209 0.06411 0.08988 0.09168 Eigenvalues --- 0.10267 0.10577 0.11052 0.11448 0.11552 Eigenvalues --- 0.13492 0.13910 0.14352 0.14547 0.14738 Eigenvalues --- 0.14990 0.15095 0.15898 0.18458 0.19062 Eigenvalues --- 0.21787 0.23476 0.25521 0.25806 0.25866 Eigenvalues --- 0.26114 0.26261 0.26483 0.26898 0.27352 Eigenvalues --- 0.27700 0.28989 0.30076 0.33911 0.35819 Eigenvalues --- 0.37236 0.40117 0.41455 0.46823 0.50371 Eigenvalues --- 0.62498 0.67029 0.89944 0.92566 0.94121 Eigenvectors required to have negative eigenvalues: D6 A28 D15 A30 D5 1 -0.33746 0.32055 -0.31919 0.31879 -0.28342 D16 R20 R2 R5 D8 1 -0.27739 0.22996 -0.21865 -0.21013 -0.18603 RFO step: Lambda0=7.603241436D-07 Lambda=-1.15334549D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02153654 RMS(Int)= 0.00014719 Iteration 2 RMS(Cart)= 0.00019134 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80882 0.00111 0.00000 0.00118 0.00118 2.81000 R2 2.68501 0.00056 0.00000 -0.00042 -0.00042 2.68459 R3 2.08269 0.00003 0.00000 0.00091 0.00091 2.08360 R4 2.80526 0.00013 0.00000 0.00122 0.00122 2.80649 R5 2.68608 0.00000 0.00000 0.00032 0.00032 2.68640 R6 2.07300 0.00009 0.00000 0.00001 0.00001 2.07301 R7 2.61109 0.00009 0.00000 0.00021 0.00021 2.61130 R8 2.28028 0.00007 0.00000 -0.00034 -0.00034 2.27994 R9 2.74740 0.00009 0.00000 0.00000 0.00000 2.74739 R10 2.60444 0.00046 0.00000 -0.00184 -0.00184 2.60259 R11 2.29018 0.00008 0.00000 0.00078 0.00078 2.29096 R12 2.72536 0.00020 0.00000 -0.00010 -0.00010 2.72526 R13 2.07019 -0.00003 0.00000 0.00001 0.00001 2.07020 R14 2.07245 -0.00001 0.00000 -0.00037 -0.00037 2.07209 R15 2.06718 -0.00004 0.00000 -0.00012 -0.00012 2.06705 R16 2.07721 0.00004 0.00000 0.00009 0.00009 2.07730 R17 2.07555 -0.00013 0.00000 0.00002 0.00002 2.07558 R18 2.06460 -0.00016 0.00000 -0.00096 -0.00096 2.06364 R19 2.03370 0.00007 0.00000 0.00048 0.00048 2.03418 R20 2.62000 -0.00050 0.00000 -0.00022 -0.00022 2.61978 R21 2.03597 0.00001 0.00000 -0.00020 -0.00020 2.03577 A1 2.26919 0.00208 0.00000 0.00569 0.00569 2.27487 A2 1.92054 -0.00108 0.00000 -0.00494 -0.00494 1.91560 A3 2.05135 -0.00093 0.00000 -0.00215 -0.00216 2.04919 A4 2.11538 -0.00054 0.00000 -0.00156 -0.00156 2.11382 A5 1.96425 0.00034 0.00000 0.00058 0.00057 1.96482 A6 2.14005 0.00015 0.00000 -0.00058 -0.00059 2.13946 A7 1.91285 -0.00057 0.00000 -0.00228 -0.00228 1.91057 A8 2.24117 0.00010 0.00000 0.00082 0.00082 2.24199 A9 2.12911 0.00047 0.00000 0.00146 0.00146 2.13057 A10 2.03801 0.00031 0.00000 0.00079 0.00079 2.03880 A11 2.14937 0.00314 0.00000 0.00610 0.00610 2.15548 A12 2.14284 -0.00144 0.00000 -0.00365 -0.00365 2.13919 A13 1.98626 -0.00169 0.00000 -0.00259 -0.00259 1.98367 A14 2.13676 0.00318 0.00000 0.00412 0.00412 2.14089 A15 1.87463 -0.00006 0.00000 0.00084 0.00084 1.87547 A16 1.93608 0.00014 0.00000 0.00001 0.00001 1.93609 A17 1.80342 0.00001 0.00000 -0.00047 -0.00047 1.80294 A18 1.93291 0.00000 0.00000 0.00026 0.00025 1.93317 A19 1.95782 -0.00007 0.00000 -0.00095 -0.00095 1.95688 A20 1.95361 -0.00001 0.00000 0.00029 0.00029 1.95391 A21 1.77649 0.00006 0.00000 0.00086 0.00086 1.77735 A22 1.90134 -0.00026 0.00000 -0.00136 -0.00136 1.89998 A23 1.94266 0.00056 0.00000 0.00187 0.00187 1.94453 A24 1.93355 -0.00025 0.00000 -0.00148 -0.00148 1.93207 A25 1.93467 -0.00023 0.00000 -0.00009 -0.00009 1.93458 A26 1.96610 0.00010 0.00000 0.00022 0.00022 1.96633 A27 2.19554 -0.00022 0.00000 -0.00140 -0.00142 2.19413 A28 1.81705 0.00035 0.00000 0.00084 0.00083 1.81787 A29 2.26135 -0.00016 0.00000 -0.00060 -0.00062 2.26073 A30 1.80628 -0.00017 0.00000 -0.00146 -0.00147 1.80481 A31 2.20096 0.00005 0.00000 0.00007 0.00006 2.20103 A32 2.27161 0.00010 0.00000 0.00094 0.00094 2.27255 D1 0.37907 0.00021 0.00000 0.01601 0.01601 0.39508 D2 -2.87315 0.00021 0.00000 0.01426 0.01426 -2.85888 D3 -2.44078 0.00025 0.00000 0.02202 0.02202 -2.41876 D4 0.59019 0.00025 0.00000 0.02027 0.02027 0.61046 D5 -2.12102 -0.00023 0.00000 -0.01130 -0.01130 -2.13232 D6 1.15505 0.00000 0.00000 -0.00283 -0.00284 1.15222 D7 0.67895 -0.00024 0.00000 -0.01795 -0.01795 0.66099 D8 -2.32817 -0.00001 0.00000 -0.00949 -0.00949 -2.33766 D9 0.37023 0.00006 0.00000 0.01865 0.01865 0.38888 D10 -2.76004 0.00002 0.00000 0.01955 0.01955 -2.74049 D11 -3.13751 -0.00003 0.00000 0.01424 0.01423 -3.12327 D12 0.01541 -0.00006 0.00000 0.01513 0.01513 0.03054 D13 -2.49383 0.00033 0.00000 0.00123 0.00123 -2.49260 D14 0.55599 0.00007 0.00000 -0.00355 -0.00354 0.55244 D15 1.05119 0.00040 0.00000 0.00589 0.00589 1.05707 D16 -2.18218 0.00014 0.00000 0.00111 0.00111 -2.18107 D17 3.09361 -0.00012 0.00000 -0.00702 -0.00702 3.08659 D18 -0.05844 -0.00009 0.00000 -0.00785 -0.00785 -0.06629 D19 -1.53882 0.00000 0.00000 0.01800 0.01800 -1.52081 D20 0.57579 0.00005 0.00000 0.01886 0.01886 0.59464 D21 2.67202 0.00011 0.00000 0.01893 0.01893 2.69096 D22 -0.23283 -0.00029 0.00000 -0.02536 -0.02536 -0.25819 D23 3.01039 -0.00028 0.00000 -0.02363 -0.02363 2.98676 D24 3.00106 0.00006 0.00000 0.01446 0.01446 3.01552 D25 -1.23915 -0.00030 0.00000 0.01265 0.01265 -1.22650 D26 0.93916 0.00004 0.00000 0.01325 0.01325 0.95241 D27 0.32840 -0.00026 0.00000 0.00041 0.00040 0.32880 D28 -2.71616 0.00001 0.00000 0.00553 0.00553 -2.71063 D29 -2.67166 -0.00001 0.00000 0.00940 0.00940 -2.66226 D30 0.56697 0.00026 0.00000 0.01453 0.01453 0.58149 Item Value Threshold Converged? Maximum Force 0.003178 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.073577 0.001800 NO RMS Displacement 0.021587 0.001200 NO Predicted change in Energy=-5.766476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812767 -0.895325 0.171607 2 6 0 0.204582 -1.392713 -0.208771 3 6 0 1.480109 -0.746753 0.192938 4 8 0 1.680452 0.389417 -0.567626 5 6 0 -1.417259 0.289083 0.978997 6 8 0 -1.299835 1.558854 0.458741 7 6 0 2.854393 1.188532 -0.256212 8 1 0 2.572802 1.891649 0.535283 9 1 0 3.686814 0.552275 0.067153 10 1 0 3.070820 1.696425 -1.200503 11 6 0 -1.243698 1.816991 -0.959003 12 1 0 -1.288242 2.914906 -0.990188 13 1 0 -0.281874 1.456267 -1.347768 14 1 0 -2.098493 1.378531 -1.478242 15 6 0 -1.730561 -1.123076 -1.228230 16 1 0 -2.556765 -1.361902 -1.875588 17 6 0 -0.369016 -1.153796 -1.487365 18 1 0 0.170553 -0.949426 -2.397111 19 1 0 -2.514240 -1.521499 0.747409 20 1 0 -0.014485 -2.293303 0.378025 21 8 0 2.271738 -1.105266 1.029847 22 8 0 -1.278873 0.241773 2.182468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112292 0.000000 3 C 3.296296 1.485128 0.000000 4 O 3.794681 2.341571 1.381838 0.000000 5 C 1.486986 2.620992 3.175781 3.463801 0.000000 6 O 2.523596 3.379436 3.621403 3.362011 1.377233 7 C 5.129120 3.699537 2.415723 1.453857 4.536712 8 H 5.208906 4.116930 2.876167 2.066252 4.322694 9 H 5.687868 3.998131 2.563755 2.110676 5.191559 10 H 5.696426 4.329160 3.231277 2.010454 5.183983 11 C 2.993122 3.600356 3.913934 3.277468 2.473958 12 H 4.017805 4.625442 4.740390 3.920433 3.284704 13 H 3.190944 3.106548 3.214289 2.365906 2.839939 14 H 2.823838 3.820406 4.485094 4.010984 2.772905 15 C 1.420623 2.203809 3.531252 3.789332 2.638977 16 H 2.227607 3.225564 4.577506 4.767797 3.488965 17 C 2.214365 1.421582 2.531475 2.725388 3.043625 18 H 3.245735 2.233045 2.909359 2.723841 3.931050 19 H 1.102591 2.884937 4.106397 4.793366 2.129603 20 H 2.287088 1.096988 2.158677 3.311201 2.999610 21 O 4.178976 2.426920 1.206493 2.266190 3.944046 22 O 2.370990 3.254260 3.542230 4.042576 1.212325 6 7 8 9 10 6 O 0.000000 7 C 4.231537 0.000000 8 H 3.887663 1.095505 0.000000 9 H 5.102275 1.096500 1.803910 0.000000 10 H 4.677033 1.093838 1.816339 1.815346 0.000000 11 C 1.442146 4.205143 4.099285 5.192538 4.322953 12 H 1.984542 4.547582 4.275719 5.608134 4.531042 13 H 2.076113 3.331568 3.447406 4.309256 3.364508 14 H 2.102921 5.104952 5.112589 6.044892 5.186520 15 C 3.197521 5.225911 5.542334 5.816594 5.568088 16 H 3.944588 6.197396 6.535315 6.813266 6.440405 17 C 3.465865 4.170443 4.692561 4.666578 4.476440 18 H 4.075463 4.044417 4.737239 4.548823 4.104137 19 H 3.323655 6.097027 6.129647 6.573915 6.733669 20 H 4.061743 4.555863 4.922662 4.679056 5.284769 21 O 4.492197 2.693500 3.052332 2.382574 3.669123 22 O 2.169418 4.891564 4.502301 5.406387 5.699152 11 12 13 14 15 11 C 0.000000 12 H 1.099260 0.000000 13 H 1.098348 1.807835 0.000000 14 H 1.092030 1.804204 1.822957 0.000000 15 C 2.992242 4.069104 2.960742 2.540850 0.000000 16 H 3.559443 4.547985 3.660027 2.806755 1.076440 17 C 3.141626 4.200773 2.615246 3.066571 1.386326 18 H 3.423642 4.363551 2.663300 3.378206 2.238453 19 H 3.958742 4.919757 4.270869 3.679205 2.162416 20 H 4.493677 5.533526 4.136319 4.612070 2.625720 21 O 4.985319 5.737228 4.328446 5.617712 4.595392 22 O 3.514454 4.148672 3.864139 3.919795 3.701310 16 17 18 19 20 16 H 0.000000 17 C 2.231653 0.000000 18 H 2.807203 1.077284 0.000000 19 H 2.628192 3.119521 4.174134 0.000000 20 H 3.522708 2.214464 3.088953 2.642140 0.000000 21 O 5.641087 3.648602 4.022849 4.812340 2.657653 22 O 4.546712 4.030276 4.948973 2.587403 3.358765 21 22 21 O 0.000000 22 O 3.968613 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.799273 -0.900018 0.236167 2 6 0 0.224700 -1.407522 -0.092092 3 6 0 1.491825 -0.716195 0.257289 4 8 0 1.684453 0.352146 -0.597707 5 6 0 -1.419387 0.353633 0.939854 6 8 0 -1.312139 1.574942 0.312419 7 6 0 2.848902 1.187212 -0.351893 8 1 0 2.556591 1.953034 0.374882 9 1 0 3.686071 0.589839 0.028378 10 1 0 3.064731 1.613971 -1.335649 11 6 0 -1.251867 1.710399 -1.122085 12 1 0 -1.307180 2.801014 -1.248071 13 1 0 -0.284674 1.327429 -1.474562 14 1 0 -2.099793 1.219992 -1.604841 15 6 0 -1.708185 -1.246799 -1.138466 16 1 0 -2.528902 -1.549082 -1.765979 17 6 0 -0.345191 -1.285707 -1.388734 18 1 0 0.196615 -1.155011 -2.310637 19 1 0 -2.497199 -1.481398 0.861150 20 1 0 0.011829 -2.256355 0.569385 21 8 0 2.283014 -0.993000 1.125059 22 8 0 -1.286232 0.411731 2.143442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2443378 0.7655361 0.7257137 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5772022899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002043 -0.000891 -0.000678 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138892398736 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9965 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 -0.000142971 0.000032015 0.000066597 2 6 -0.000078888 -0.000029396 0.000079593 3 6 -0.000011091 0.000066403 -0.000046680 4 8 -0.000034941 -0.000034075 -0.000081827 5 6 -0.000016086 -0.000092268 0.000047379 6 8 0.000063834 0.000034692 -0.000018138 7 6 -0.000026436 -0.000006941 0.000026289 8 1 0.000002150 -0.000009119 0.000006232 9 1 0.000005942 -0.000008198 -0.000021084 10 1 -0.000014133 0.000021998 0.000008306 11 6 -0.000013069 -0.000092949 -0.000033807 12 1 -0.000036344 -0.000001623 0.000000540 13 1 0.000033730 -0.000059654 0.000053007 14 1 0.000035527 -0.000095918 -0.000010576 15 6 0.000190019 0.000204986 0.000033393 16 1 0.000028993 -0.000077269 0.000019096 17 6 0.000016150 0.000147205 -0.000017645 18 1 -0.000021209 -0.000041942 -0.000019349 19 1 -0.000101442 0.000083530 -0.000065282 20 1 0.000054405 -0.000058622 -0.000067109 21 8 -0.000021080 0.000035921 0.000030644 22 8 0.000086941 -0.000018776 0.000010423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204986 RMS 0.000062562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805081 RMS 0.000163741 Search for a saddle point. Step number 24 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 13 14 15 19 20 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.17456 0.00061 0.00321 0.00651 0.00928 Eigenvalues --- 0.01527 0.01666 0.02000 0.02701 0.02932 Eigenvalues --- 0.03822 0.04887 0.05445 0.06021 0.06048 Eigenvalues --- 0.06071 0.06214 0.06389 0.08990 0.09172 Eigenvalues --- 0.10197 0.10567 0.11053 0.11443 0.11545 Eigenvalues --- 0.13469 0.13919 0.14351 0.14546 0.14740 Eigenvalues --- 0.14990 0.15092 0.15829 0.18440 0.19010 Eigenvalues --- 0.21790 0.23475 0.25510 0.25806 0.25866 Eigenvalues --- 0.26113 0.26261 0.26470 0.26885 0.27350 Eigenvalues --- 0.27701 0.28936 0.30062 0.33947 0.35820 Eigenvalues --- 0.37236 0.40115 0.41466 0.46812 0.50373 Eigenvalues --- 0.62541 0.66987 0.89954 0.92565 0.94130 Eigenvectors required to have negative eigenvalues: D6 A28 A30 D15 D5 1 -0.33779 0.32074 0.31848 -0.31772 -0.28520 D16 R20 R2 R5 D8 1 -0.27744 0.22991 -0.21863 -0.21012 -0.18792 RFO step: Lambda0=2.599437414D-07 Lambda=-2.63520837D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04159911 RMS(Int)= 0.00148587 Iteration 2 RMS(Cart)= 0.00159755 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81000 -0.00019 0.00000 -0.00003 -0.00003 2.80997 R2 2.68459 0.00002 0.00000 0.00062 0.00062 2.68521 R3 2.08360 -0.00002 0.00000 -0.00050 -0.00050 2.08310 R4 2.80649 -0.00008 0.00000 0.00014 0.00014 2.80662 R5 2.68640 -0.00011 0.00000 0.00109 0.00109 2.68750 R6 2.07301 0.00000 0.00000 -0.00069 -0.00069 2.07232 R7 2.61130 -0.00001 0.00000 0.00077 0.00077 2.61207 R8 2.27994 0.00000 0.00000 -0.00038 -0.00038 2.27956 R9 2.74739 -0.00002 0.00000 -0.00011 -0.00011 2.74728 R10 2.60259 -0.00019 0.00000 0.00091 0.00091 2.60350 R11 2.29096 0.00002 0.00000 -0.00045 -0.00045 2.29051 R12 2.72526 -0.00005 0.00000 0.00049 0.00049 2.72575 R13 2.07020 0.00000 0.00000 0.00020 0.00020 2.07040 R14 2.07209 0.00000 0.00000 -0.00065 -0.00065 2.07144 R15 2.06705 0.00000 0.00000 0.00007 0.00007 2.06712 R16 2.07730 0.00000 0.00000 -0.00032 -0.00032 2.07698 R17 2.07558 0.00003 0.00000 0.00093 0.00093 2.07651 R18 2.06364 0.00002 0.00000 0.00009 0.00009 2.06373 R19 2.03418 -0.00002 0.00000 0.00023 0.00023 2.03441 R20 2.61978 -0.00011 0.00000 -0.00119 -0.00119 2.61858 R21 2.03577 0.00000 0.00000 -0.00029 -0.00029 2.03548 A1 2.27487 -0.00031 0.00000 -0.00155 -0.00155 2.27332 A2 1.91560 0.00022 0.00000 0.00084 0.00084 1.91644 A3 2.04919 0.00007 0.00000 0.00005 0.00005 2.04924 A4 2.11382 -0.00029 0.00000 -0.00386 -0.00386 2.10996 A5 1.96482 0.00018 0.00000 0.00281 0.00281 1.96763 A6 2.13946 0.00010 0.00000 0.00057 0.00057 2.14004 A7 1.91057 -0.00016 0.00000 -0.00198 -0.00198 1.90858 A8 2.24199 0.00009 0.00000 0.00224 0.00224 2.24423 A9 2.13057 0.00007 0.00000 -0.00025 -0.00025 2.13032 A10 2.03880 -0.00003 0.00000 -0.00169 -0.00169 2.03711 A11 2.15548 -0.00063 0.00000 -0.00632 -0.00633 2.14914 A12 2.13919 0.00031 0.00000 0.00308 0.00307 2.14226 A13 1.98367 0.00033 0.00000 0.00250 0.00250 1.98616 A14 2.14089 -0.00081 0.00000 -0.00480 -0.00480 2.13609 A15 1.87547 0.00000 0.00000 0.00497 0.00497 1.88044 A16 1.93609 -0.00001 0.00000 -0.00319 -0.00319 1.93290 A17 1.80294 0.00000 0.00000 -0.00218 -0.00218 1.80076 A18 1.93317 0.00001 0.00000 0.00009 0.00009 1.93326 A19 1.95688 -0.00001 0.00000 -0.00069 -0.00069 1.95619 A20 1.95391 0.00000 0.00000 0.00096 0.00095 1.95486 A21 1.77735 0.00005 0.00000 0.00024 0.00024 1.77759 A22 1.89998 -0.00014 0.00000 -0.00078 -0.00078 1.89920 A23 1.94453 -0.00001 0.00000 -0.00053 -0.00053 1.94400 A24 1.93207 0.00007 0.00000 0.00053 0.00053 1.93260 A25 1.93458 0.00005 0.00000 0.00075 0.00075 1.93533 A26 1.96633 -0.00001 0.00000 -0.00019 -0.00019 1.96614 A27 2.19413 -0.00008 0.00000 -0.00120 -0.00120 2.19293 A28 1.81787 0.00015 0.00000 0.00178 0.00178 1.81965 A29 2.26073 -0.00005 0.00000 -0.00116 -0.00117 2.25956 A30 1.80481 0.00004 0.00000 -0.00177 -0.00177 1.80304 A31 2.20103 0.00000 0.00000 0.00118 0.00118 2.20221 A32 2.27255 -0.00006 0.00000 0.00057 0.00057 2.27312 D1 0.39508 -0.00019 0.00000 0.02511 0.02512 0.42019 D2 -2.85888 -0.00005 0.00000 0.01671 0.01671 -2.84217 D3 -2.41876 -0.00016 0.00000 0.02739 0.02740 -2.39136 D4 0.61046 -0.00002 0.00000 0.01899 0.01899 0.62945 D5 -2.13232 -0.00016 0.00000 -0.00498 -0.00498 -2.13729 D6 1.15222 -0.00027 0.00000 -0.00100 -0.00100 1.15122 D7 0.66099 -0.00018 0.00000 -0.00731 -0.00731 0.65368 D8 -2.33766 -0.00029 0.00000 -0.00334 -0.00334 -2.34099 D9 0.38888 0.00001 0.00000 0.02382 0.02383 0.41271 D10 -2.74049 -0.00004 0.00000 0.02260 0.02260 -2.71789 D11 -3.12327 0.00003 0.00000 0.02277 0.02277 -3.10051 D12 0.03054 -0.00003 0.00000 0.02154 0.02154 0.05208 D13 -2.49260 0.00020 0.00000 0.00760 0.00760 -2.48500 D14 0.55244 0.00007 0.00000 0.00753 0.00753 0.55997 D15 1.05707 0.00018 0.00000 0.00843 0.00843 1.06550 D16 -2.18107 0.00005 0.00000 0.00836 0.00836 -2.17272 D17 3.08659 -0.00003 0.00000 -0.00372 -0.00372 3.08288 D18 -0.06629 0.00002 0.00000 -0.00257 -0.00257 -0.06885 D19 -1.52081 0.00004 0.00000 0.07057 0.07057 -1.45024 D20 0.59464 0.00004 0.00000 0.07194 0.07193 0.66658 D21 2.69096 0.00004 0.00000 0.07022 0.07023 2.76119 D22 -0.25819 -0.00010 0.00000 -0.05130 -0.05130 -0.30948 D23 2.98676 -0.00023 0.00000 -0.04366 -0.04367 2.94309 D24 3.01552 -0.00006 0.00000 0.03188 0.03188 3.04740 D25 -1.22650 -0.00001 0.00000 0.03228 0.03228 -1.19422 D26 0.95241 -0.00014 0.00000 0.03111 0.03111 0.98352 D27 0.32880 -0.00006 0.00000 -0.00253 -0.00253 0.32627 D28 -2.71063 0.00007 0.00000 -0.00250 -0.00250 -2.71313 D29 -2.66226 -0.00017 0.00000 0.00164 0.00164 -2.66062 D30 0.58149 -0.00004 0.00000 0.00168 0.00168 0.58317 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.161387 0.001800 NO RMS Displacement 0.041643 0.001200 NO Predicted change in Energy=-1.340551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812365 -0.887105 0.175532 2 6 0 0.199651 -1.400599 -0.205573 3 6 0 1.476487 -0.753235 0.189939 4 8 0 1.658223 0.395560 -0.556952 5 6 0 -1.404434 0.297279 0.976726 6 8 0 -1.305065 1.565851 0.448574 7 6 0 2.828617 1.199589 -0.245116 8 1 0 2.576442 1.839609 0.607609 9 1 0 3.687641 0.560318 -0.010645 10 1 0 2.985417 1.777275 -1.160679 11 6 0 -1.219737 1.807299 -0.970918 12 1 0 -1.255980 2.904877 -1.015714 13 1 0 -0.252658 1.434842 -1.336270 14 1 0 -2.067237 1.367795 -1.501219 15 6 0 -1.732849 -1.120573 -1.223850 16 1 0 -2.561826 -1.357866 -1.868422 17 6 0 -0.372847 -1.164411 -1.485809 18 1 0 0.166752 -0.970244 -2.397586 19 1 0 -2.521107 -1.502729 0.753303 20 1 0 -0.020516 -2.298810 0.383770 21 8 0 2.281617 -1.117014 1.011260 22 8 0 -1.248072 0.253935 2.177903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111190 0.000000 3 C 3.291607 1.485200 0.000000 4 O 3.771835 2.340317 1.382246 0.000000 5 C 1.486972 2.617959 3.165805 3.426615 0.000000 6 O 2.519702 3.389971 3.630714 3.340919 1.377713 7 C 5.105875 3.697838 2.414757 1.453798 4.497308 8 H 5.184910 4.099921 2.847313 2.069930 4.285137 9 H 5.690322 4.006154 2.579701 2.108111 5.193584 10 H 5.648283 4.332621 3.241068 2.008748 5.101929 11 C 2.987536 3.590407 3.895324 3.232187 2.471354 12 H 4.013447 4.616526 4.722474 3.872946 3.285030 13 H 3.179571 3.085901 3.179141 2.310608 2.823223 14 H 2.821530 3.805455 4.462820 3.964333 2.779483 15 C 1.420951 2.202239 3.526127 3.773961 2.638314 16 H 2.227343 3.223763 4.572789 4.754289 3.489116 17 C 2.215663 1.422161 2.529275 2.724248 3.043811 18 H 3.247268 2.234101 2.908227 2.734563 3.932076 19 H 1.102328 2.886589 4.106078 4.773580 2.130002 20 H 2.290633 1.096623 2.160414 3.311004 3.001084 21 O 4.184733 2.428103 1.206291 2.266228 3.948213 22 O 2.372739 3.242582 3.519889 3.993250 1.212087 6 7 8 9 10 6 O 0.000000 7 C 4.207456 0.000000 8 H 3.894397 1.095609 0.000000 9 H 5.113618 1.096159 1.803770 0.000000 10 H 4.587225 1.093875 1.816036 1.815676 0.000000 11 C 1.442406 4.157556 4.111419 5.153585 4.209541 12 H 1.984827 4.492857 4.296211 5.562958 4.391122 13 H 2.076148 3.277228 3.456344 4.248297 3.260863 14 H 2.102814 5.057221 5.121867 5.999371 5.080645 15 C 3.193255 5.210379 5.539577 5.803358 5.537468 16 H 3.936501 6.183250 6.538836 6.796072 6.411077 17 C 3.473499 4.168596 4.701579 4.651705 4.476289 18 H 4.086399 4.053003 4.767922 4.520704 4.125975 19 H 3.314786 6.076094 6.097332 6.586982 6.689063 20 H 4.073067 4.555420 4.890890 4.699000 5.294849 21 O 4.514274 2.691531 2.998579 2.415499 3.686402 22 O 2.171394 4.835771 4.427990 5.407853 5.602600 11 12 13 14 15 11 C 0.000000 12 H 1.099089 0.000000 13 H 1.098839 1.808429 0.000000 14 H 1.092080 1.804570 1.823294 0.000000 15 C 2.983236 4.058938 2.955292 2.526010 0.000000 16 H 3.553165 4.539088 3.662602 2.794402 1.076561 17 C 3.132634 4.190467 2.606324 3.046845 1.385694 18 H 3.416502 4.353195 2.662093 3.355683 2.238021 19 H 3.952567 4.914973 4.259284 3.678149 2.162528 20 H 4.487031 5.528407 4.117352 4.602852 2.627693 21 O 4.973944 5.727025 4.294813 5.603513 4.594743 22 O 3.511242 4.150512 3.838594 3.930351 3.700839 16 17 18 19 20 16 H 0.000000 17 C 2.230571 0.000000 18 H 2.806315 1.077128 0.000000 19 H 2.626040 3.121394 4.175671 0.000000 20 H 3.523635 2.215022 3.088057 2.650143 0.000000 21 O 5.639993 3.644692 4.014277 4.825088 2.662743 22 O 4.549351 4.024985 4.943222 2.595375 3.352956 21 22 21 O 0.000000 22 O 3.962229 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.798214 -0.890913 0.256882 2 6 0 0.218739 -1.416315 -0.079235 3 6 0 1.489042 -0.721791 0.252108 4 8 0 1.657750 0.354853 -0.598174 5 6 0 -1.402044 0.366703 0.944296 6 8 0 -1.316737 1.581968 0.300909 7 6 0 2.819861 1.196508 -0.364416 8 1 0 2.561807 1.909964 0.425994 9 1 0 3.685885 0.590707 -0.073602 10 1 0 2.969528 1.688661 -1.329790 11 6 0 -1.235502 1.691991 -1.134999 12 1 0 -1.283464 2.780282 -1.281013 13 1 0 -0.264909 1.297508 -1.466329 14 1 0 -2.078848 1.196463 -1.620653 15 6 0 -1.717718 -1.251946 -1.115079 16 1 0 -2.544815 -1.556514 -1.733248 17 6 0 -0.357609 -1.305552 -1.374649 18 1 0 0.178919 -1.190888 -2.301577 19 1 0 -2.499750 -1.457868 0.890551 20 1 0 0.008769 -2.258436 0.591084 21 8 0 2.298874 -0.999590 1.101894 22 8 0 -1.243944 0.436270 2.144012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2441281 0.7729997 0.7296728 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.1030432120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003793 -0.003599 0.000341 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138879997479 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9965 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 0.000588889 -0.000129418 -0.000082400 2 6 -0.000112050 0.000140080 0.000136395 3 6 -0.000003364 -0.000034362 0.000028889 4 8 0.000208773 -0.000095079 -0.000008330 5 6 -0.000431658 0.000217205 0.000003012 6 8 0.000361640 -0.000029375 0.000019307 7 6 0.000043424 -0.000006426 0.000029674 8 1 0.000015080 -0.000006110 -0.000003927 9 1 0.000001897 0.000011541 0.000007272 10 1 -0.000032103 -0.000004022 0.000002120 11 6 -0.000082073 0.000145726 0.000039596 12 1 -0.000062740 -0.000000954 0.000001146 13 1 -0.000042683 0.000162120 -0.000069811 14 1 -0.000013649 0.000016361 0.000025393 15 6 -0.000399880 -0.000329512 -0.000121060 16 1 -0.000040580 0.000118443 -0.000031681 17 6 -0.000006292 -0.000024265 0.000075066 18 1 0.000002231 -0.000044367 -0.000003218 19 1 0.000053176 -0.000058089 0.000049658 20 1 0.000065302 -0.000056988 -0.000052957 21 8 -0.000033911 0.000035925 0.000011922 22 8 -0.000079429 -0.000028435 -0.000056065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588889 RMS 0.000137793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003075 RMS 0.000241905 Search for a saddle point. Step number 25 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 13 14 15 16 19 20 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.17487 0.00090 0.00216 0.00397 0.00994 Eigenvalues --- 0.01546 0.01614 0.01899 0.02702 0.02882 Eigenvalues --- 0.03813 0.04883 0.05442 0.06021 0.06047 Eigenvalues --- 0.06071 0.06216 0.06347 0.08987 0.09170 Eigenvalues --- 0.10135 0.10564 0.11053 0.11438 0.11537 Eigenvalues --- 0.13450 0.13916 0.14357 0.14547 0.14736 Eigenvalues --- 0.14994 0.15085 0.15720 0.18419 0.18967 Eigenvalues --- 0.21794 0.23476 0.25479 0.25796 0.25866 Eigenvalues --- 0.26113 0.26261 0.26468 0.26866 0.27347 Eigenvalues --- 0.27700 0.28910 0.30068 0.33929 0.35817 Eigenvalues --- 0.37237 0.40102 0.41478 0.46810 0.50375 Eigenvalues --- 0.62503 0.67008 0.89944 0.92565 0.94117 Eigenvectors required to have negative eigenvalues: D6 A28 A30 D15 D5 1 -0.33829 0.32112 0.31880 -0.31753 -0.28477 D16 R20 R2 R5 D8 1 -0.27671 0.22987 -0.21867 -0.21009 -0.18763 RFO step: Lambda0=1.905196400D-06 Lambda=-3.97574293D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02824422 RMS(Int)= 0.00055791 Iteration 2 RMS(Cart)= 0.00063421 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80997 0.00027 0.00000 -0.00008 -0.00008 2.80989 R2 2.68521 -0.00004 0.00000 -0.00050 -0.00050 2.68470 R3 2.08310 0.00002 0.00000 0.00028 0.00028 2.08337 R4 2.80662 0.00015 0.00000 -0.00025 -0.00025 2.80637 R5 2.68750 0.00020 0.00000 -0.00071 -0.00071 2.68678 R6 2.07232 0.00001 0.00000 0.00040 0.00040 2.07272 R7 2.61207 -0.00007 0.00000 -0.00034 -0.00034 2.61173 R8 2.27956 -0.00003 0.00000 0.00024 0.00024 2.27980 R9 2.74728 0.00003 0.00000 0.00007 0.00007 2.74735 R10 2.60350 0.00028 0.00000 -0.00045 -0.00045 2.60305 R11 2.29051 -0.00006 0.00000 0.00022 0.00022 2.29073 R12 2.72575 0.00005 0.00000 -0.00033 -0.00033 2.72543 R13 2.07040 -0.00001 0.00000 -0.00014 -0.00014 2.07026 R14 2.07144 0.00000 0.00000 0.00032 0.00032 2.07176 R15 2.06712 -0.00001 0.00000 -0.00003 -0.00003 2.06709 R16 2.07698 0.00000 0.00000 0.00020 0.00020 2.07717 R17 2.07651 -0.00007 0.00000 -0.00061 -0.00061 2.07590 R18 2.06373 -0.00001 0.00000 -0.00003 -0.00003 2.06370 R19 2.03441 0.00002 0.00000 -0.00012 -0.00012 2.03429 R20 2.61858 0.00011 0.00000 0.00075 0.00075 2.61933 R21 2.03548 0.00000 0.00000 0.00024 0.00024 2.03571 A1 2.27332 0.00047 0.00000 0.00091 0.00091 2.27424 A2 1.91644 -0.00034 0.00000 -0.00024 -0.00024 1.91620 A3 2.04924 -0.00013 0.00000 -0.00007 -0.00007 2.04918 A4 2.10996 0.00049 0.00000 0.00266 0.00266 2.11262 A5 1.96763 -0.00031 0.00000 -0.00167 -0.00167 1.96596 A6 2.14004 -0.00020 0.00000 -0.00054 -0.00054 2.13949 A7 1.90858 0.00036 0.00000 0.00167 0.00167 1.91025 A8 2.24423 -0.00017 0.00000 -0.00145 -0.00145 2.24278 A9 2.13032 -0.00019 0.00000 -0.00023 -0.00023 2.13010 A10 2.03711 -0.00003 0.00000 0.00055 0.00055 2.03765 A11 2.14914 0.00080 0.00000 0.00387 0.00386 2.15301 A12 2.14226 -0.00044 0.00000 -0.00176 -0.00177 2.14050 A13 1.98616 -0.00038 0.00000 -0.00150 -0.00151 1.98466 A14 2.13609 0.00100 0.00000 0.00305 0.00305 2.13914 A15 1.88044 0.00002 0.00000 -0.00224 -0.00223 1.87821 A16 1.93290 0.00002 0.00000 0.00151 0.00151 1.93441 A17 1.80076 -0.00005 0.00000 0.00092 0.00092 1.80168 A18 1.93326 -0.00001 0.00000 -0.00016 -0.00016 1.93309 A19 1.95619 0.00000 0.00000 0.00039 0.00039 1.95659 A20 1.95486 0.00002 0.00000 -0.00040 -0.00040 1.95446 A21 1.77759 -0.00007 0.00000 -0.00003 -0.00003 1.77756 A22 1.89920 0.00024 0.00000 0.00023 0.00023 1.89943 A23 1.94400 -0.00006 0.00000 0.00056 0.00056 1.94456 A24 1.93260 -0.00007 0.00000 -0.00007 -0.00007 1.93253 A25 1.93533 -0.00006 0.00000 -0.00058 -0.00058 1.93475 A26 1.96614 0.00001 0.00000 -0.00008 -0.00008 1.96605 A27 2.19293 0.00023 0.00000 0.00072 0.00072 2.19365 A28 1.81965 -0.00042 0.00000 -0.00079 -0.00079 1.81886 A29 2.25956 0.00016 0.00000 0.00069 0.00069 2.26025 A30 1.80304 -0.00019 0.00000 0.00143 0.00143 1.80448 A31 2.20221 0.00009 0.00000 -0.00083 -0.00083 2.20138 A32 2.27312 0.00012 0.00000 -0.00037 -0.00038 2.27275 D1 0.42019 0.00027 0.00000 -0.01746 -0.01746 0.40274 D2 -2.84217 0.00011 0.00000 -0.01105 -0.01105 -2.85322 D3 -2.39136 0.00030 0.00000 -0.01958 -0.01958 -2.41095 D4 0.62945 0.00014 0.00000 -0.01317 -0.01318 0.61628 D5 -2.13729 0.00029 0.00000 0.00358 0.00358 -2.13371 D6 1.15122 0.00047 0.00000 -0.00055 -0.00055 1.15067 D7 0.65368 0.00023 0.00000 0.00583 0.00583 0.65951 D8 -2.34099 0.00041 0.00000 0.00170 0.00170 -2.33929 D9 0.41271 -0.00009 0.00000 -0.02582 -0.02582 0.38689 D10 -2.71789 0.00000 0.00000 -0.02534 -0.02534 -2.74323 D11 -3.10051 -0.00021 0.00000 -0.02478 -0.02478 -3.12529 D12 0.05208 -0.00011 0.00000 -0.02430 -0.02430 0.02778 D13 -2.48500 -0.00035 0.00000 -0.00432 -0.00432 -2.48932 D14 0.55997 -0.00010 0.00000 -0.00207 -0.00207 0.55790 D15 1.06550 -0.00022 0.00000 -0.00532 -0.00532 1.06018 D16 -2.17272 0.00003 0.00000 -0.00307 -0.00307 -2.17579 D17 3.08288 0.00005 0.00000 0.00267 0.00267 3.08554 D18 -0.06885 -0.00003 0.00000 0.00221 0.00221 -0.06664 D19 -1.45024 0.00000 0.00000 -0.03276 -0.03276 -1.48300 D20 0.66658 0.00001 0.00000 -0.03347 -0.03347 0.63311 D21 2.76119 0.00002 0.00000 -0.03267 -0.03267 2.72851 D22 -0.30948 0.00021 0.00000 0.03604 0.03604 -0.27344 D23 2.94309 0.00037 0.00000 0.03020 0.03020 2.97330 D24 3.04740 -0.00014 0.00000 -0.02577 -0.02577 3.02163 D25 -1.19422 -0.00016 0.00000 -0.02577 -0.02577 -1.21999 D26 0.98352 -0.00001 0.00000 -0.02533 -0.02533 0.95819 D27 0.32627 0.00010 0.00000 0.00128 0.00128 0.32755 D28 -2.71313 -0.00016 0.00000 -0.00107 -0.00107 -2.71420 D29 -2.66062 0.00029 0.00000 -0.00307 -0.00307 -2.66368 D30 0.58317 0.00003 0.00000 -0.00542 -0.00542 0.57775 Item Value Threshold Converged? Maximum Force 0.001003 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.108425 0.001800 NO RMS Displacement 0.028370 0.001200 NO Predicted change in Energy=-1.915042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.814504 -0.893338 0.172285 2 6 0 0.202806 -1.393341 -0.206754 3 6 0 1.477251 -0.745216 0.194685 4 8 0 1.676976 0.389383 -0.568796 5 6 0 -1.415819 0.290180 0.979313 6 8 0 -1.302600 1.559773 0.457061 7 6 0 2.849371 1.190318 -0.256346 8 1 0 2.579096 1.869273 0.559846 9 1 0 3.692262 0.551570 0.032565 10 1 0 3.042793 1.725893 -1.190301 11 6 0 -1.235981 1.812623 -0.961271 12 1 0 -1.281209 2.910297 -0.997171 13 1 0 -0.270809 1.450677 -1.340984 14 1 0 -2.086306 1.371168 -1.485362 15 6 0 -1.731013 -1.121540 -1.227464 16 1 0 -2.557267 -1.358759 -1.875446 17 6 0 -0.369701 -1.155155 -1.486195 18 1 0 0.170485 -0.954978 -2.396471 19 1 0 -2.518980 -1.516901 0.747029 20 1 0 -0.016050 -2.293870 0.379932 21 8 0 2.268500 -1.099765 1.033532 22 8 0 -1.273147 0.243353 2.182179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112632 0.000000 3 C 3.295163 1.485069 0.000000 4 O 3.792757 2.341443 1.382067 0.000000 5 C 1.486930 2.619341 3.171362 3.460038 0.000000 6 O 2.522082 3.380500 3.620689 3.361557 1.377474 7 C 5.126117 3.698927 2.415043 1.453834 4.530888 8 H 5.204416 4.108416 2.860587 2.068267 4.316113 9 H 5.694889 4.002031 2.571811 2.109341 5.201648 10 H 5.684220 4.331572 3.236587 2.009474 5.162143 11 C 2.990295 3.594108 3.903896 3.265726 2.473063 12 H 4.014932 4.620430 4.732062 3.910163 3.284757 13 H 3.188634 3.098263 3.199366 2.348720 2.835768 14 H 2.819514 3.810169 4.472201 3.995784 2.773574 15 C 1.420684 2.203493 3.529459 3.785646 2.638591 16 H 2.227446 3.225482 4.575939 4.763627 3.488775 17 C 2.215076 1.421784 2.530739 2.723252 3.043368 18 H 3.246920 2.233399 2.909592 2.723456 3.932263 19 H 1.102474 2.886709 4.107365 4.792845 2.129897 20 H 2.288896 1.096837 2.159304 3.311536 2.999320 21 O 4.177952 2.427259 1.206417 2.266035 3.938158 22 O 2.371668 3.250262 3.534415 4.036386 1.212202 6 7 8 9 10 6 O 0.000000 7 C 4.228984 0.000000 8 H 3.895372 1.095535 0.000000 9 H 5.113249 1.096327 1.803747 0.000000 10 H 4.650144 1.093858 1.816201 1.815557 0.000000 11 C 1.442233 4.192169 4.107532 5.183198 4.285777 12 H 1.984733 4.535289 4.290687 5.599944 4.487439 13 H 2.075924 3.313571 3.451136 4.289634 3.328425 14 H 2.103039 5.089607 5.118297 6.030563 5.149811 15 C 3.195403 5.221845 5.542245 5.813680 5.558640 16 H 3.941142 6.192819 6.537053 6.807824 6.430021 17 C 3.466609 4.168476 4.693491 4.660374 4.475836 18 H 4.078798 4.044608 4.745272 4.535726 4.109996 19 H 3.321082 6.095489 6.123038 6.585481 6.723265 20 H 4.063462 4.555772 4.909065 4.687086 5.289675 21 O 4.489790 2.691779 3.022587 2.399154 3.678221 22 O 2.170222 4.882448 4.485015 5.419514 5.674407 11 12 13 14 15 11 C 0.000000 12 H 1.099192 0.000000 13 H 1.098518 1.808206 0.000000 14 H 1.092066 1.804281 1.822963 0.000000 15 C 2.987512 4.063381 2.959963 2.531074 0.000000 16 H 3.555162 4.541424 3.661484 2.797583 1.076499 17 C 3.135872 4.194984 2.611747 3.054348 1.386089 18 H 3.420169 4.359565 2.663826 3.366627 2.238306 19 H 3.956022 4.916747 4.268559 3.675830 2.162366 20 H 4.488913 5.529955 4.128933 4.604106 2.626628 21 O 4.974196 5.727546 4.311748 5.604879 4.594418 22 O 3.513583 4.149810 3.856811 3.922251 3.701113 16 17 18 19 20 16 H 0.000000 17 C 2.231236 0.000000 18 H 2.806268 1.077253 0.000000 19 H 2.627518 3.120505 4.174994 0.000000 20 H 3.524053 2.214537 3.088016 2.646337 0.000000 21 O 5.640678 3.648588 4.023375 4.814151 2.659370 22 O 4.547531 4.028524 4.948141 2.590414 3.356469 21 22 21 O 0.000000 22 O 3.958108 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.802142 -0.895032 0.238275 2 6 0 0.220613 -1.409219 -0.089281 3 6 0 1.488199 -0.717960 0.258306 4 8 0 1.681777 0.347509 -0.600422 5 6 0 -1.416195 0.357538 0.940465 6 8 0 -1.311158 1.577757 0.310015 7 6 0 2.846436 1.182391 -0.355121 8 1 0 2.567481 1.927527 0.397976 9 1 0 3.693304 0.578298 -0.008973 10 1 0 3.039213 1.636239 -1.331535 11 6 0 -1.240991 1.706738 -1.124724 12 1 0 -1.294926 2.796704 -1.256213 13 1 0 -0.271443 1.321210 -1.468365 14 1 0 -2.085657 1.214233 -1.611124 15 6 0 -1.711297 -1.243501 -1.136011 16 1 0 -2.533051 -1.543135 -1.763537 17 6 0 -0.348749 -1.288108 -1.386442 18 1 0 0.193389 -1.163408 -2.308944 19 1 0 -2.503827 -1.472078 0.862858 20 1 0 0.006713 -2.257063 0.572881 21 8 0 2.278968 -0.991506 1.127385 22 8 0 -1.277892 0.416789 2.143293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2449773 0.7670421 0.7274708 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7471456361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002951 0.003324 0.000606 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138900093745 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9965 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 0.000052555 -0.000027903 -0.000007394 2 6 -0.000026146 0.000010684 0.000019202 3 6 0.000002959 0.000011771 0.000001871 4 8 0.000003497 -0.000011899 -0.000059463 5 6 -0.000107380 0.000021768 -0.000004356 6 8 0.000158647 -0.000006819 0.000013816 7 6 -0.000002896 -0.000006023 0.000024223 8 1 0.000009216 -0.000008599 0.000005124 9 1 0.000007905 0.000002688 -0.000010009 10 1 -0.000021764 0.000005779 0.000002484 11 6 -0.000048693 0.000010309 0.000001193 12 1 -0.000029707 -0.000001520 0.000001554 13 1 0.000021342 0.000019749 0.000011551 14 1 0.000010731 -0.000017953 -0.000007341 15 6 -0.000017995 0.000067051 -0.000007376 16 1 0.000007452 -0.000074757 0.000017674 17 6 0.000012429 -0.000067284 0.000012148 18 1 -0.000003891 0.000055980 0.000010124 19 1 -0.000046809 0.000036682 -0.000014116 20 1 0.000026318 -0.000028123 -0.000026855 21 8 -0.000014511 0.000011149 0.000019051 22 8 0.000006741 -0.000002729 -0.000003103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158647 RMS 0.000034373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074514 RMS 0.000027179 Search for a saddle point. Step number 26 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 13 14 15 16 19 20 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17498 0.00107 0.00224 0.00487 0.00836 Eigenvalues --- 0.01559 0.01636 0.01943 0.02704 0.02870 Eigenvalues --- 0.03816 0.04881 0.05441 0.06021 0.06047 Eigenvalues --- 0.06070 0.06222 0.06358 0.08985 0.09170 Eigenvalues --- 0.10155 0.10565 0.11054 0.11440 0.11540 Eigenvalues --- 0.13467 0.13919 0.14363 0.14546 0.14741 Eigenvalues --- 0.14999 0.15089 0.15794 0.18432 0.18989 Eigenvalues --- 0.21802 0.23477 0.25514 0.25806 0.25867 Eigenvalues --- 0.26113 0.26261 0.26483 0.26884 0.27351 Eigenvalues --- 0.27701 0.28950 0.30084 0.33958 0.35822 Eigenvalues --- 0.37237 0.40111 0.41483 0.46805 0.50381 Eigenvalues --- 0.62521 0.67008 0.89967 0.92565 0.94137 Eigenvectors required to have negative eigenvalues: D6 A28 A30 D15 D5 1 -0.33786 0.32077 0.31876 -0.31785 -0.28431 D16 R20 R2 R5 D8 1 -0.27801 0.22979 -0.21855 -0.21017 -0.18811 RFO step: Lambda0=9.612033100D-09 Lambda=-2.68953483D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00421032 RMS(Int)= 0.00001090 Iteration 2 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80989 0.00003 0.00000 0.00005 0.00005 2.80994 R2 2.68470 0.00000 0.00000 -0.00004 -0.00004 2.68467 R3 2.08337 0.00000 0.00000 0.00002 0.00002 2.08339 R4 2.80637 -0.00002 0.00000 -0.00006 -0.00006 2.80631 R5 2.68678 -0.00003 0.00000 0.00009 0.00009 2.68687 R6 2.07272 0.00000 0.00000 -0.00002 -0.00002 2.07270 R7 2.61173 0.00001 0.00000 0.00016 0.00016 2.61189 R8 2.27980 0.00000 0.00000 -0.00002 -0.00002 2.27977 R9 2.74735 0.00000 0.00000 -0.00001 -0.00001 2.74734 R10 2.60305 0.00000 0.00000 -0.00004 -0.00004 2.60301 R11 2.29073 0.00000 0.00000 0.00001 0.00001 2.29074 R12 2.72543 -0.00001 0.00000 -0.00003 -0.00003 2.72540 R13 2.07026 0.00000 0.00000 -0.00001 -0.00001 2.07025 R14 2.07176 0.00000 0.00000 -0.00011 -0.00011 2.07165 R15 2.06709 0.00000 0.00000 0.00002 0.00002 2.06711 R16 2.07717 0.00000 0.00000 0.00000 0.00000 2.07717 R17 2.07590 0.00001 0.00000 0.00003 0.00003 2.07593 R18 2.06370 0.00000 0.00000 -0.00002 -0.00002 2.06369 R19 2.03429 0.00000 0.00000 0.00001 0.00001 2.03430 R20 2.61933 -0.00001 0.00000 -0.00005 -0.00005 2.61927 R21 2.03571 0.00000 0.00000 0.00001 0.00001 2.03572 A1 2.27424 0.00005 0.00000 0.00019 0.00019 2.27442 A2 1.91620 -0.00002 0.00000 -0.00007 -0.00007 1.91613 A3 2.04918 -0.00004 0.00000 -0.00009 -0.00009 2.04909 A4 2.11262 -0.00005 0.00000 0.00009 0.00009 2.11271 A5 1.96596 0.00003 0.00000 0.00012 0.00012 1.96609 A6 2.13949 0.00001 0.00000 -0.00029 -0.00029 2.13921 A7 1.91025 -0.00003 0.00000 0.00018 0.00018 1.91042 A8 2.24278 0.00001 0.00000 0.00004 0.00004 2.24282 A9 2.13010 0.00002 0.00000 -0.00021 -0.00021 2.12989 A10 2.03765 -0.00001 0.00000 -0.00048 -0.00048 2.03718 A11 2.15301 0.00007 0.00000 0.00045 0.00045 2.15345 A12 2.14050 -0.00004 0.00000 -0.00019 -0.00019 2.14031 A13 1.98466 -0.00003 0.00000 -0.00017 -0.00017 1.98449 A14 2.13914 0.00003 0.00000 0.00031 0.00031 2.13945 A15 1.87821 0.00001 0.00000 0.00101 0.00101 1.87922 A16 1.93441 0.00001 0.00000 -0.00049 -0.00049 1.93392 A17 1.80168 -0.00002 0.00000 -0.00058 -0.00058 1.80110 A18 1.93309 0.00000 0.00000 -0.00013 -0.00013 1.93296 A19 1.95659 0.00000 0.00000 -0.00003 -0.00003 1.95655 A20 1.95446 0.00001 0.00000 0.00022 0.00022 1.95468 A21 1.77756 -0.00001 0.00000 0.00007 0.00007 1.77763 A22 1.89943 -0.00002 0.00000 -0.00035 -0.00035 1.89908 A23 1.94456 0.00001 0.00000 0.00038 0.00038 1.94494 A24 1.93253 0.00001 0.00000 0.00018 0.00018 1.93271 A25 1.93475 0.00000 0.00000 -0.00017 -0.00017 1.93458 A26 1.96605 0.00001 0.00000 -0.00010 -0.00010 1.96596 A27 2.19365 -0.00001 0.00000 -0.00001 -0.00001 2.19364 A28 1.81886 0.00001 0.00000 0.00005 0.00005 1.81891 A29 2.26025 0.00000 0.00000 0.00001 0.00001 2.26025 A30 1.80448 0.00003 0.00000 -0.00004 -0.00004 1.80443 A31 2.20138 -0.00001 0.00000 0.00001 0.00001 2.20139 A32 2.27275 -0.00003 0.00000 0.00010 0.00010 2.27284 D1 0.40274 -0.00003 0.00000 -0.00118 -0.00118 0.40156 D2 -2.85322 0.00000 0.00000 -0.00015 -0.00015 -2.85337 D3 -2.41095 -0.00002 0.00000 -0.00125 -0.00125 -2.41220 D4 0.61628 0.00001 0.00000 -0.00022 -0.00022 0.61606 D5 -2.13371 -0.00004 0.00000 -0.00080 -0.00080 -2.13451 D6 1.15067 -0.00006 0.00000 -0.00112 -0.00112 1.14954 D7 0.65951 -0.00005 0.00000 -0.00072 -0.00072 0.65880 D8 -2.33929 -0.00007 0.00000 -0.00105 -0.00105 -2.34034 D9 0.38689 0.00000 0.00000 -0.00730 -0.00730 0.37959 D10 -2.74323 -0.00001 0.00000 -0.00757 -0.00757 -2.75080 D11 -3.12529 -0.00001 0.00000 -0.00756 -0.00756 -3.13285 D12 0.02778 -0.00002 0.00000 -0.00783 -0.00783 0.01995 D13 -2.48932 0.00004 0.00000 0.00076 0.00076 -2.48856 D14 0.55790 0.00000 0.00000 0.00147 0.00147 0.55937 D15 1.06018 0.00005 0.00000 0.00095 0.00095 1.06112 D16 -2.17579 0.00001 0.00000 0.00165 0.00165 -2.17414 D17 3.08554 0.00000 0.00000 0.00039 0.00039 3.08594 D18 -0.06664 0.00001 0.00000 0.00064 0.00064 -0.06600 D19 -1.48300 0.00002 0.00000 0.01296 0.01296 -1.47004 D20 0.63311 0.00003 0.00000 0.01315 0.01315 0.64626 D21 2.72851 0.00003 0.00000 0.01283 0.01283 2.74135 D22 -0.27344 0.00001 0.00000 0.00335 0.00335 -0.27010 D23 2.97330 -0.00001 0.00000 0.00240 0.00240 2.97570 D24 3.02163 -0.00005 0.00000 -0.00541 -0.00541 3.01622 D25 -1.21999 -0.00006 0.00000 -0.00532 -0.00532 -1.22531 D26 0.95819 -0.00005 0.00000 -0.00543 -0.00543 0.95277 D27 0.32755 0.00001 0.00000 0.00024 0.00024 0.32779 D28 -2.71420 0.00006 0.00000 -0.00051 -0.00051 -2.71470 D29 -2.66368 -0.00001 0.00000 -0.00011 -0.00011 -2.66379 D30 0.57775 0.00004 0.00000 -0.00085 -0.00085 0.57691 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.016214 0.001800 NO RMS Displacement 0.004210 0.001200 NO Predicted change in Energy=-1.339959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.815396 -0.893903 0.171666 2 6 0 0.202599 -1.392512 -0.205912 3 6 0 1.475691 -0.742774 0.197090 4 8 0 1.679398 0.387467 -0.571939 5 6 0 -1.417253 0.289366 0.979372 6 8 0 -1.301761 1.559004 0.457782 7 6 0 2.851423 1.188684 -0.258850 8 1 0 2.583517 1.863408 0.561614 9 1 0 3.695903 0.549414 0.023984 10 1 0 3.040781 1.728995 -1.190920 11 6 0 -1.236051 1.813003 -0.960371 12 1 0 -1.284685 2.910553 -0.995611 13 1 0 -0.269721 1.454096 -1.340073 14 1 0 -2.084885 1.369398 -1.485045 15 6 0 -1.730657 -1.122051 -1.227996 16 1 0 -2.556276 -1.359716 -1.876637 17 6 0 -0.369165 -1.154505 -1.485773 18 1 0 0.171548 -0.954300 -2.395736 19 1 0 -2.520537 -1.517427 0.745658 20 1 0 -0.015483 -2.293844 0.379805 21 8 0 2.263169 -1.092768 1.041361 22 8 0 -1.276004 0.242057 2.182394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112695 0.000000 3 C 3.294653 1.485036 0.000000 4 O 3.795846 2.341631 1.382153 0.000000 5 C 1.486954 2.618689 3.169606 3.464886 0.000000 6 O 2.522387 3.378614 3.616681 3.364540 1.377453 7 C 5.128520 3.698870 2.414757 1.453827 4.534707 8 H 5.206271 4.105956 2.855231 2.069003 4.319525 9 H 5.699069 4.003385 2.574695 2.108943 5.208143 10 H 5.684953 4.332357 3.238166 2.009029 5.163019 11 C 2.990734 3.593639 3.901955 3.268466 2.473238 12 H 4.014733 4.620823 4.731703 3.915514 3.284624 13 H 3.191797 3.100416 3.199307 2.350912 2.837825 14 H 2.817774 3.807481 4.468618 3.995970 2.772283 15 C 1.420665 2.203471 3.529219 3.786494 2.638710 16 H 2.227427 3.225491 4.575775 4.764014 3.489073 17 C 2.215085 1.421832 2.530819 2.722019 3.043056 18 H 3.247022 2.233455 2.910030 2.720329 3.932219 19 H 1.102485 2.887310 4.107415 4.796263 2.129873 20 H 2.289725 1.096824 2.159352 3.311777 2.999568 21 O 4.174998 2.427238 1.206404 2.265970 3.931875 22 O 2.371576 3.249936 3.533150 4.042511 1.212209 6 7 8 9 10 6 O 0.000000 7 C 4.230796 0.000000 8 H 3.898567 1.095531 0.000000 9 H 5.117040 1.096270 1.803615 0.000000 10 H 4.648095 1.093868 1.816187 1.815651 0.000000 11 C 1.442217 4.193966 4.111943 5.185535 4.283865 12 H 1.984774 4.540379 4.299354 5.605426 4.488193 13 H 2.075667 3.313763 3.453247 4.290136 3.325242 14 H 2.103286 5.089533 5.121214 6.030509 5.146675 15 C 3.195912 5.222470 5.543263 5.814534 5.558458 16 H 3.942366 6.193124 6.538430 6.807854 6.429416 17 C 3.465584 4.167501 4.692326 4.659129 4.475405 18 H 4.077978 4.042325 4.743732 4.531807 4.109033 19 H 3.321554 6.098363 6.124973 6.590658 6.724422 20 H 4.062638 4.555769 4.906179 4.688828 5.290667 21 O 4.481203 2.691024 3.011935 2.405107 3.681047 22 O 2.170092 4.887886 4.489054 5.428909 5.676695 11 12 13 14 15 11 C 0.000000 12 H 1.099192 0.000000 13 H 1.098536 1.808334 0.000000 14 H 1.092057 1.804169 1.822913 0.000000 15 C 2.988445 4.063840 2.963685 2.529599 0.000000 16 H 3.556499 4.541845 3.665212 2.797073 1.076507 17 C 3.135864 4.195609 2.614559 3.051849 1.386060 18 H 3.420464 4.360970 2.666367 3.364583 2.238335 19 H 3.956287 4.915930 4.271581 3.674179 2.162301 20 H 4.489103 5.530677 4.131545 4.602111 2.626774 21 O 4.969403 5.723906 4.309672 5.599157 4.593635 22 O 3.513750 4.149779 3.858680 3.921134 3.701116 16 17 18 19 20 16 H 0.000000 17 C 2.231219 0.000000 18 H 2.806217 1.077259 0.000000 19 H 2.627277 3.120801 4.175260 0.000000 20 H 3.524167 2.214399 3.087553 2.648012 0.000000 21 O 5.640303 3.649575 4.025877 4.811613 2.659416 22 O 4.547582 4.028422 4.948328 2.590146 3.356938 21 22 21 O 0.000000 22 O 3.950880 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.803996 -0.893630 0.235238 2 6 0 0.218876 -1.408857 -0.090351 3 6 0 1.485882 -0.718062 0.260121 4 8 0 1.685528 0.343250 -0.602494 5 6 0 -1.417202 0.357442 0.939681 6 8 0 -1.307772 1.578297 0.311258 7 6 0 2.850869 1.176527 -0.355016 8 1 0 2.574925 1.917429 0.403342 9 1 0 3.698284 0.569815 -0.015022 10 1 0 3.040764 1.635989 -1.329378 11 6 0 -1.237500 1.709858 -1.123226 12 1 0 -1.293198 2.799949 -1.252929 13 1 0 -0.267169 1.326338 -1.466959 14 1 0 -2.081082 1.216906 -1.611032 15 6 0 -1.711605 -1.240696 -1.139279 16 1 0 -2.532782 -1.538975 -1.768218 17 6 0 -0.348809 -1.285756 -1.388113 18 1 0 0.194572 -1.160796 -2.309855 19 1 0 -2.507537 -1.470361 0.858042 20 1 0 0.004155 -2.257975 0.569888 21 8 0 2.271925 -0.988693 1.134367 22 8 0 -1.280935 0.414736 2.142843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2451233 0.7666790 0.7278918 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7483028461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000291 0.000523 0.000640 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138902172483 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9965 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 0.000038309 -0.000022199 -0.000002431 2 6 -0.000012590 0.000016307 -0.000000220 3 6 0.000000913 0.000006399 0.000006347 4 8 -0.000008204 -0.000004415 -0.000038187 5 6 -0.000066569 0.000001912 0.000007409 6 8 0.000121885 -0.000004394 -0.000000967 7 6 -0.000002729 -0.000003089 0.000013935 8 1 0.000006674 -0.000007703 0.000006320 9 1 0.000003912 0.000001080 -0.000010661 10 1 -0.000014025 0.000006921 0.000002581 11 6 -0.000039994 -0.000003408 -0.000004290 12 1 -0.000014784 -0.000000592 0.000001553 13 1 0.000013589 0.000000313 0.000011215 14 1 0.000006878 -0.000014252 -0.000004335 15 6 -0.000011409 0.000113469 -0.000015514 16 1 0.000008378 -0.000073252 0.000019685 17 6 0.000009992 -0.000126049 -0.000014191 18 1 -0.000000340 0.000088438 0.000019584 19 1 -0.000022062 0.000020709 -0.000006078 20 1 -0.000001566 -0.000001277 0.000000811 21 8 -0.000004185 0.000001795 0.000006207 22 8 -0.000012072 0.000003287 0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126049 RMS 0.000032843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065959 RMS 0.000024756 Search for a saddle point. Step number 27 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 13 14 15 16 19 20 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17495 0.00050 0.00198 0.00448 0.00788 Eigenvalues --- 0.01568 0.01629 0.01888 0.02706 0.02854 Eigenvalues --- 0.03802 0.04880 0.05439 0.06021 0.06047 Eigenvalues --- 0.06070 0.06226 0.06371 0.08984 0.09173 Eigenvalues --- 0.10163 0.10564 0.11054 0.11441 0.11542 Eigenvalues --- 0.13474 0.13922 0.14368 0.14546 0.14743 Eigenvalues --- 0.15002 0.15095 0.15821 0.18435 0.18993 Eigenvalues --- 0.21809 0.23476 0.25529 0.25811 0.25867 Eigenvalues --- 0.26113 0.26262 0.26493 0.26893 0.27353 Eigenvalues --- 0.27701 0.28980 0.30101 0.33972 0.35824 Eigenvalues --- 0.37238 0.40113 0.41491 0.46801 0.50386 Eigenvalues --- 0.62533 0.67022 0.89980 0.92565 0.94149 Eigenvectors required to have negative eigenvalues: D6 A28 A30 D15 D5 1 -0.33755 0.32062 0.31881 -0.31804 -0.28360 D16 R20 R2 R5 D8 1 -0.27869 0.22956 -0.21838 -0.21015 -0.18840 RFO step: Lambda0=7.226090809D-09 Lambda=-5.03925313D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01618296 RMS(Int)= 0.00029531 Iteration 2 RMS(Cart)= 0.00030401 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80994 0.00000 0.00000 0.00003 0.00003 2.80996 R2 2.68467 0.00000 0.00000 0.00005 0.00005 2.68472 R3 2.08339 0.00000 0.00000 0.00004 0.00004 2.08344 R4 2.80631 -0.00002 0.00000 -0.00006 -0.00006 2.80625 R5 2.68687 -0.00003 0.00000 0.00014 0.00014 2.68701 R6 2.07270 0.00000 0.00000 -0.00004 -0.00004 2.07265 R7 2.61189 0.00001 0.00000 0.00034 0.00034 2.61223 R8 2.27977 0.00000 0.00000 -0.00008 -0.00008 2.27970 R9 2.74734 0.00000 0.00000 0.00000 0.00000 2.74733 R10 2.60301 -0.00001 0.00000 -0.00009 -0.00009 2.60292 R11 2.29074 0.00000 0.00000 0.00005 0.00005 2.29080 R12 2.72540 -0.00001 0.00000 -0.00002 -0.00002 2.72538 R13 2.07025 0.00000 0.00000 0.00004 0.00004 2.07029 R14 2.07165 0.00000 0.00000 -0.00046 -0.00046 2.07119 R15 2.06711 0.00000 0.00000 0.00006 0.00006 2.06717 R16 2.07717 0.00000 0.00000 -0.00001 -0.00001 2.07716 R17 2.07593 0.00001 0.00000 0.00012 0.00012 2.07605 R18 2.06369 0.00000 0.00000 -0.00003 -0.00003 2.06366 R19 2.03430 0.00000 0.00000 0.00000 0.00000 2.03431 R20 2.61927 -0.00002 0.00000 -0.00015 -0.00015 2.61913 R21 2.03572 0.00000 0.00000 0.00002 0.00002 2.03575 A1 2.27442 -0.00001 0.00000 0.00038 0.00038 2.27480 A2 1.91613 0.00002 0.00000 -0.00010 -0.00010 1.91602 A3 2.04909 0.00000 0.00000 -0.00023 -0.00023 2.04886 A4 2.11271 -0.00006 0.00000 -0.00026 -0.00026 2.11246 A5 1.96609 0.00003 0.00000 0.00028 0.00028 1.96637 A6 2.13921 0.00002 0.00000 -0.00009 -0.00009 2.13912 A7 1.91042 -0.00004 0.00000 0.00027 0.00027 1.91070 A8 2.24282 0.00002 0.00000 0.00023 0.00023 2.24305 A9 2.12989 0.00002 0.00000 -0.00050 -0.00050 2.12939 A10 2.03718 -0.00001 0.00000 -0.00152 -0.00152 2.03566 A11 2.15345 -0.00002 0.00000 0.00081 0.00081 2.15426 A12 2.14031 0.00001 0.00000 -0.00041 -0.00041 2.13989 A13 1.98449 0.00001 0.00000 -0.00021 -0.00022 1.98428 A14 2.13945 -0.00006 0.00000 0.00028 0.00028 2.13972 A15 1.87922 0.00001 0.00000 0.00370 0.00370 1.88292 A16 1.93392 0.00000 0.00000 -0.00202 -0.00202 1.93190 A17 1.80110 -0.00001 0.00000 -0.00196 -0.00196 1.79914 A18 1.93296 0.00000 0.00000 -0.00029 -0.00029 1.93268 A19 1.95655 0.00000 0.00000 -0.00025 -0.00025 1.95630 A20 1.95468 0.00000 0.00000 0.00080 0.00080 1.95548 A21 1.77763 0.00000 0.00000 0.00006 0.00006 1.77769 A22 1.89908 -0.00002 0.00000 -0.00064 -0.00064 1.89844 A23 1.94494 0.00001 0.00000 0.00052 0.00052 1.94546 A24 1.93271 0.00001 0.00000 0.00025 0.00025 1.93296 A25 1.93458 0.00000 0.00000 -0.00014 -0.00014 1.93444 A26 1.96596 0.00000 0.00000 -0.00005 -0.00005 1.96591 A27 2.19364 0.00000 0.00000 -0.00001 -0.00001 2.19362 A28 1.81891 0.00000 0.00000 0.00006 0.00006 1.81897 A29 2.26025 0.00001 0.00000 -0.00003 -0.00003 2.26023 A30 1.80443 0.00001 0.00000 -0.00011 -0.00011 1.80432 A31 2.20139 0.00000 0.00000 0.00009 0.00009 2.20148 A32 2.27284 -0.00001 0.00000 0.00004 0.00004 2.27289 D1 0.40156 -0.00006 0.00000 -0.00549 -0.00549 0.39606 D2 -2.85337 -0.00002 0.00000 -0.00345 -0.00345 -2.85682 D3 -2.41220 -0.00005 0.00000 -0.00559 -0.00559 -2.41779 D4 0.61606 -0.00001 0.00000 -0.00355 -0.00355 0.61251 D5 -2.13451 -0.00005 0.00000 -0.00086 -0.00086 -2.13537 D6 1.14954 -0.00006 0.00000 -0.00095 -0.00095 1.14859 D7 0.65880 -0.00005 0.00000 -0.00072 -0.00072 0.65807 D8 -2.34034 -0.00007 0.00000 -0.00081 -0.00081 -2.34115 D9 0.37959 0.00001 0.00000 -0.00884 -0.00884 0.37075 D10 -2.75080 0.00000 0.00000 -0.00918 -0.00918 -2.75998 D11 -3.13285 0.00001 0.00000 -0.00903 -0.00903 3.14131 D12 0.01995 0.00000 0.00000 -0.00936 -0.00936 0.01059 D13 -2.48856 0.00004 0.00000 0.00087 0.00087 -2.48769 D14 0.55937 -0.00002 0.00000 0.00109 0.00109 0.56045 D15 1.06112 0.00004 0.00000 0.00100 0.00100 1.06213 D16 -2.17414 -0.00002 0.00000 0.00122 0.00122 -2.17292 D17 3.08594 0.00000 0.00000 0.00142 0.00142 3.08735 D18 -0.06600 0.00002 0.00000 0.00174 0.00174 -0.06427 D19 -1.47004 0.00002 0.00000 0.04918 0.04918 -1.42087 D20 0.64626 0.00003 0.00000 0.04997 0.04996 0.69622 D21 2.74135 0.00003 0.00000 0.04879 0.04880 2.79014 D22 -0.27010 0.00002 0.00000 0.00747 0.00747 -0.26263 D23 2.97570 -0.00001 0.00000 0.00561 0.00561 2.98131 D24 3.01622 -0.00002 0.00000 -0.00761 -0.00761 3.00861 D25 -1.22531 -0.00002 0.00000 -0.00756 -0.00756 -1.23287 D26 0.95277 -0.00003 0.00000 -0.00772 -0.00772 0.94505 D27 0.32779 -0.00001 0.00000 0.00006 0.00006 0.32784 D28 -2.71470 0.00006 0.00000 -0.00017 -0.00017 -2.71488 D29 -2.66379 -0.00002 0.00000 -0.00004 -0.00004 -2.66383 D30 0.57691 0.00005 0.00000 -0.00027 -0.00027 0.57664 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.082130 0.001800 NO RMS Displacement 0.016183 0.001200 NO Predicted change in Energy=-2.536373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817574 -0.894101 0.171114 2 6 0 0.201526 -1.390652 -0.202659 3 6 0 1.472557 -0.737906 0.201861 4 8 0 1.681186 0.386004 -0.575407 5 6 0 -1.421432 0.289881 0.978782 6 8 0 -1.299074 1.558429 0.456232 7 6 0 2.853340 1.186857 -0.261880 8 1 0 2.601816 1.833938 0.585621 9 1 0 3.707676 0.544494 -0.019477 10 1 0 3.016442 1.757416 -1.180833 11 6 0 -1.232551 1.811414 -0.962053 12 1 0 -1.283227 2.908835 -0.998284 13 1 0 -0.264987 1.453760 -1.339968 14 1 0 -2.079791 1.365895 -1.487646 15 6 0 -1.730276 -1.123657 -1.228187 16 1 0 -2.554563 -1.363001 -1.877908 17 6 0 -0.368419 -1.154664 -1.483785 18 1 0 0.173500 -0.954902 -2.393143 19 1 0 -2.523502 -1.517503 0.744315 20 1 0 -0.015760 -2.292093 0.383143 21 8 0 2.255250 -1.080606 1.053482 22 8 0 -1.285983 0.243808 2.182547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112589 0.000000 3 C 3.293980 1.485003 0.000000 4 O 3.799643 2.341974 1.382333 0.000000 5 C 1.486967 2.618012 3.167826 3.471453 0.000000 6 O 2.522903 3.373873 3.608295 3.364641 1.377404 7 C 5.131794 3.698538 2.413779 1.453826 4.540648 8 H 5.210089 4.096433 2.834939 2.071728 4.327264 9 H 5.712641 4.008920 2.586368 2.107330 5.231549 10 H 5.676797 4.334849 3.243772 2.007541 5.149012 11 C 2.991009 3.589775 3.895040 3.266673 2.473374 12 H 4.014392 4.617694 4.725824 3.915514 3.284328 13 H 3.194737 3.098675 3.193696 2.347818 2.840524 14 H 2.815640 3.801862 4.460895 3.992157 2.770290 15 C 1.420690 2.203372 3.528736 3.787251 2.638974 16 H 2.227445 3.225406 4.575355 4.764147 3.489510 17 C 2.215092 1.421904 2.530669 2.720237 3.042989 18 H 3.247074 2.233581 2.910100 2.715753 3.932324 19 H 1.102507 2.887668 4.107373 4.800459 2.129828 20 H 2.290387 1.096801 2.159502 3.312197 2.999549 21 O 4.171481 2.427304 1.206363 2.265784 3.924514 22 O 2.371348 3.251669 3.535028 4.053471 1.212238 6 7 8 9 10 6 O 0.000000 7 C 4.230401 0.000000 8 H 3.912747 1.095552 0.000000 9 H 5.130488 1.096028 1.803257 0.000000 10 H 4.619876 1.093899 1.816075 1.815966 0.000000 11 C 1.442207 4.192234 4.134994 5.186461 4.254965 12 H 1.984809 4.540781 4.331018 5.608679 4.454913 13 H 2.075241 3.310209 3.474333 4.283984 3.299290 14 H 2.103629 5.086290 5.141493 6.027022 5.120451 15 C 3.196371 5.223195 5.550161 5.815069 5.552851 16 H 3.944518 6.193443 6.548102 6.804994 6.423318 17 C 3.462753 4.165995 4.694303 4.652514 4.475408 18 H 4.074831 4.038683 4.748409 4.513633 4.112018 19 H 3.323187 6.102165 6.125865 6.607782 6.717311 20 H 4.059403 4.555314 4.890484 4.698117 5.295167 21 O 4.467038 2.688731 2.972132 2.429348 3.691334 22 O 2.169922 4.898833 4.493737 5.465890 5.666940 11 12 13 14 15 11 C 0.000000 12 H 1.099188 0.000000 13 H 1.098597 1.808536 0.000000 14 H 1.092040 1.804066 1.822921 0.000000 15 C 2.988846 4.063706 2.966925 2.527321 0.000000 16 H 3.558570 4.542975 3.669561 2.797246 1.076509 17 C 3.133137 4.193401 2.614433 3.046642 1.385982 18 H 3.417237 4.358458 2.665165 3.359070 2.238295 19 H 3.957263 4.916035 4.274754 3.673215 2.162195 20 H 4.486525 5.528514 4.130695 4.597930 2.627012 21 O 4.958924 5.713686 4.301536 5.588854 4.592634 22 O 3.514080 4.149707 3.861934 3.919124 3.701414 16 17 18 19 20 16 H 0.000000 17 C 2.231134 0.000000 18 H 2.806125 1.077271 0.000000 19 H 2.626954 3.120971 4.175402 0.000000 20 H 3.524356 2.214393 3.087339 2.649379 0.000000 21 O 5.639778 3.650596 4.028488 4.808631 2.659801 22 O 4.547354 4.029844 4.950146 2.588857 3.358887 21 22 21 O 0.000000 22 O 3.945782 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.807796 -0.889900 0.230918 2 6 0 0.214967 -1.408347 -0.089510 3 6 0 1.481558 -0.718644 0.264457 4 8 0 1.690280 0.336172 -0.604245 5 6 0 -1.420057 0.359826 0.937257 6 8 0 -1.299444 1.580002 0.309671 7 6 0 2.857949 1.165344 -0.353980 8 1 0 2.599721 1.880917 0.434378 9 1 0 3.713267 0.549219 -0.053813 10 1 0 3.023836 1.656618 -1.317177 11 6 0 -1.226406 1.712149 -1.124611 12 1 0 -1.280762 2.802343 -1.253978 13 1 0 -0.255626 1.327587 -1.466098 14 1 0 -2.069313 1.220344 -1.614700 15 6 0 -1.712380 -1.236863 -1.143444 16 1 0 -2.532412 -1.533665 -1.774576 17 6 0 -0.349106 -1.284030 -1.388810 18 1 0 0.196849 -1.159906 -2.309157 19 1 0 -2.514506 -1.465273 0.851426 20 1 0 -0.002195 -2.257755 0.569518 21 8 0 2.260996 -0.984844 1.145892 22 8 0 -1.290736 0.416465 2.141246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2456911 0.7663233 0.7286632 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7847108313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000128 0.001137 0.001359 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138905324064 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9965 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 0.000036967 -0.000034518 -0.000001226 2 6 0.000007121 0.000037112 0.000001615 3 6 -0.000005891 -0.000011756 0.000007658 4 8 0.000007546 -0.000009472 0.000010413 5 6 -0.000011645 -0.000002054 0.000007615 6 8 0.000025732 -0.000012751 -0.000006344 7 6 -0.000000781 0.000007683 -0.000005271 8 1 0.000001619 -0.000004603 0.000003249 9 1 -0.000007428 -0.000002665 -0.000006608 10 1 0.000005174 0.000009515 0.000000734 11 6 -0.000011624 0.000007319 -0.000000395 12 1 0.000001736 0.000000406 -0.000003574 13 1 -0.000000420 0.000007014 -0.000004125 14 1 0.000000946 -0.000002314 0.000001267 15 6 -0.000039835 0.000141332 -0.000015737 16 1 0.000000776 -0.000059495 0.000020382 17 6 0.000009117 -0.000188585 -0.000046277 18 1 0.000011233 0.000094139 0.000027706 19 1 0.000000535 0.000003948 0.000002911 20 1 -0.000018436 0.000017084 0.000012980 21 8 0.000004841 -0.000003104 -0.000008634 22 8 -0.000017280 0.000005765 0.000001662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188585 RMS 0.000034976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057708 RMS 0.000013410 Search for a saddle point. Step number 28 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 12 13 14 15 16 19 20 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17492 0.00037 0.00234 0.00373 0.00878 Eigenvalues --- 0.01565 0.01606 0.01814 0.02709 0.02814 Eigenvalues --- 0.03789 0.04878 0.05436 0.06021 0.06046 Eigenvalues --- 0.06070 0.06229 0.06385 0.08981 0.09178 Eigenvalues --- 0.10013 0.10547 0.11054 0.11428 0.11529 Eigenvalues --- 0.13440 0.13922 0.14371 0.14547 0.14735 Eigenvalues --- 0.15005 0.15092 0.15579 0.18380 0.18897 Eigenvalues --- 0.21814 0.23472 0.25440 0.25791 0.25866 Eigenvalues --- 0.26113 0.26261 0.26454 0.26849 0.27346 Eigenvalues --- 0.27700 0.28893 0.30053 0.33911 0.35814 Eigenvalues --- 0.37238 0.40083 0.41496 0.46804 0.50384 Eigenvalues --- 0.62475 0.67033 0.89923 0.92562 0.94091 Eigenvectors required to have negative eigenvalues: D6 D15 A28 A30 D5 1 -0.33448 -0.32118 0.32030 0.31909 -0.28163 D16 R20 R2 R5 D8 1 -0.28002 0.23007 -0.21861 -0.21043 -0.18594 RFO step: Lambda0=2.274928537D-09 Lambda=-1.44362272D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01030403 RMS(Int)= 0.00012937 Iteration 2 RMS(Cart)= 0.00013293 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80996 0.00000 0.00000 0.00005 0.00005 2.81001 R2 2.68472 -0.00001 0.00000 0.00000 0.00000 2.68471 R3 2.08344 0.00000 0.00000 0.00002 0.00002 2.08346 R4 2.80625 0.00000 0.00000 0.00003 0.00003 2.80628 R5 2.68701 0.00001 0.00000 -0.00003 -0.00003 2.68698 R6 2.07265 0.00000 0.00000 0.00004 0.00004 2.07270 R7 2.61223 0.00000 0.00000 0.00004 0.00004 2.61227 R8 2.27970 0.00000 0.00000 -0.00002 -0.00002 2.27967 R9 2.74733 0.00000 0.00000 0.00003 0.00003 2.74736 R10 2.60292 0.00001 0.00000 -0.00006 -0.00006 2.60286 R11 2.29080 0.00000 0.00000 0.00002 0.00002 2.29082 R12 2.72538 0.00001 0.00000 -0.00001 -0.00001 2.72537 R13 2.07029 0.00000 0.00000 0.00003 0.00003 2.07032 R14 2.07119 -0.00001 0.00000 -0.00027 -0.00027 2.07092 R15 2.06717 0.00001 0.00000 0.00004 0.00004 2.06721 R16 2.07716 0.00000 0.00000 0.00000 0.00000 2.07717 R17 2.07605 0.00000 0.00000 -0.00002 -0.00002 2.07603 R18 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R19 2.03431 0.00000 0.00000 -0.00002 -0.00002 2.03429 R20 2.61913 0.00002 0.00000 0.00016 0.00016 2.61928 R21 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 A1 2.27480 -0.00001 0.00000 -0.00007 -0.00007 2.27473 A2 1.91602 0.00000 0.00000 -0.00014 -0.00014 1.91588 A3 2.04886 0.00001 0.00000 0.00003 0.00003 2.04888 A4 2.11246 0.00001 0.00000 0.00001 0.00001 2.11247 A5 1.96637 -0.00001 0.00000 -0.00014 -0.00014 1.96623 A6 2.13912 -0.00001 0.00000 -0.00004 -0.00004 2.13908 A7 1.91070 0.00001 0.00000 0.00017 0.00017 1.91086 A8 2.24305 0.00000 0.00000 0.00004 0.00004 2.24309 A9 2.12939 -0.00001 0.00000 -0.00021 -0.00021 2.12917 A10 2.03566 0.00000 0.00000 -0.00072 -0.00072 2.03494 A11 2.15426 0.00000 0.00000 0.00019 0.00019 2.15445 A12 2.13989 0.00000 0.00000 -0.00009 -0.00009 2.13980 A13 1.98428 0.00000 0.00000 -0.00006 -0.00006 1.98421 A14 2.13972 0.00002 0.00000 0.00019 0.00019 2.13991 A15 1.88292 0.00000 0.00000 0.00193 0.00193 1.88485 A16 1.93190 -0.00001 0.00000 -0.00120 -0.00120 1.93070 A17 1.79914 0.00002 0.00000 -0.00091 -0.00091 1.79823 A18 1.93268 0.00000 0.00000 -0.00008 -0.00008 1.93260 A19 1.95630 0.00000 0.00000 -0.00019 -0.00019 1.95611 A20 1.95548 0.00000 0.00000 0.00044 0.00044 1.95592 A21 1.77769 0.00000 0.00000 0.00003 0.00003 1.77772 A22 1.89844 0.00001 0.00000 -0.00008 -0.00008 1.89836 A23 1.94546 0.00000 0.00000 0.00008 0.00008 1.94554 A24 1.93296 -0.00001 0.00000 -0.00002 -0.00002 1.93294 A25 1.93444 0.00000 0.00000 0.00000 0.00000 1.93444 A26 1.96591 0.00000 0.00000 -0.00001 -0.00001 1.96590 A27 2.19362 0.00001 0.00000 0.00001 0.00001 2.19363 A28 1.81897 -0.00003 0.00000 -0.00024 -0.00024 1.81873 A29 2.26023 0.00002 0.00000 0.00000 0.00000 2.26022 A30 1.80432 -0.00003 0.00000 -0.00015 -0.00015 1.80417 A31 2.20148 0.00000 0.00000 -0.00002 -0.00002 2.20145 A32 2.27289 0.00002 0.00000 -0.00001 -0.00001 2.27288 D1 0.39606 -0.00001 0.00000 -0.00158 -0.00158 0.39448 D2 -2.85682 -0.00001 0.00000 -0.00125 -0.00125 -2.85808 D3 -2.41779 0.00000 0.00000 -0.00090 -0.00090 -2.41869 D4 0.61251 -0.00001 0.00000 -0.00057 -0.00057 0.61193 D5 -2.13537 -0.00001 0.00000 -0.00096 -0.00096 -2.13633 D6 1.14859 0.00002 0.00000 0.00065 0.00065 1.14924 D7 0.65807 -0.00002 0.00000 -0.00170 -0.00170 0.65637 D8 -2.34115 0.00001 0.00000 -0.00010 -0.00010 -2.34125 D9 0.37075 0.00001 0.00000 0.00127 0.00127 0.37201 D10 -2.75998 0.00001 0.00000 0.00132 0.00132 -2.75866 D11 3.14131 0.00001 0.00000 0.00082 0.00082 -3.14106 D12 0.01059 0.00001 0.00000 0.00087 0.00087 0.01146 D13 -2.48769 0.00000 0.00000 -0.00053 -0.00053 -2.48822 D14 0.56045 -0.00004 0.00000 -0.00239 -0.00239 0.55806 D15 1.06213 0.00000 0.00000 -0.00002 -0.00002 1.06211 D16 -2.17292 -0.00004 0.00000 -0.00188 -0.00188 -2.17480 D17 3.08735 0.00001 0.00000 0.00068 0.00068 3.08804 D18 -0.06427 0.00001 0.00000 0.00064 0.00064 -0.06363 D19 -1.42087 0.00001 0.00000 0.02627 0.02627 -1.39460 D20 0.69622 0.00001 0.00000 0.02667 0.02667 0.72289 D21 2.79014 0.00001 0.00000 0.02609 0.02609 2.81623 D22 -0.26263 0.00001 0.00000 0.00193 0.00193 -0.26070 D23 2.98131 0.00002 0.00000 0.00163 0.00163 2.98294 D24 3.00861 0.00000 0.00000 -0.00179 -0.00179 3.00682 D25 -1.23287 -0.00001 0.00000 -0.00184 -0.00184 -1.23470 D26 0.94505 0.00000 0.00000 -0.00185 -0.00185 0.94320 D27 0.32784 -0.00002 0.00000 0.00012 0.00012 0.32797 D28 -2.71488 0.00002 0.00000 0.00210 0.00210 -2.71278 D29 -2.66383 0.00001 0.00000 0.00182 0.00182 -2.66201 D30 0.57664 0.00006 0.00000 0.00379 0.00379 0.58043 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.048366 0.001800 NO RMS Displacement 0.010307 0.001200 NO Predicted change in Energy=-7.206655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817597 -0.893288 0.171348 2 6 0 0.201247 -1.390211 -0.201013 3 6 0 1.472364 -0.737457 0.203286 4 8 0 1.681200 0.386349 -0.574113 5 6 0 -1.422324 0.292039 0.977519 6 8 0 -1.299043 1.559735 0.453205 7 6 0 2.854229 1.185892 -0.260449 8 1 0 2.614192 1.814196 0.604355 9 1 0 3.714146 0.541594 -0.045071 10 1 0 3.000603 1.776322 -1.169640 11 6 0 -1.232905 1.811000 -0.965400 12 1 0 -1.284523 2.908332 -1.003029 13 1 0 -0.265052 1.453718 -1.342895 14 1 0 -2.079767 1.364082 -1.490414 15 6 0 -1.730044 -1.124492 -1.227665 16 1 0 -2.553979 -1.366040 -1.877001 17 6 0 -0.367998 -1.155635 -1.482694 18 1 0 0.174375 -0.955216 -2.391630 19 1 0 -2.523638 -1.515997 0.745182 20 1 0 -0.016338 -2.291066 0.385620 21 8 0 2.255153 -1.080025 1.054856 22 8 0 -1.288146 0.247812 2.181507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112182 0.000000 3 C 3.293804 1.485020 0.000000 4 O 3.799310 2.342142 1.382353 0.000000 5 C 1.486994 2.618183 3.168362 3.471069 0.000000 6 O 2.523026 3.373581 3.608357 3.363638 1.377373 7 C 5.131802 3.698399 2.413270 1.453841 4.540974 8 H 5.211402 4.091350 2.824104 2.073164 4.330090 9 H 5.718907 4.012062 2.592921 2.106385 5.243214 10 H 5.669225 4.336077 3.246464 2.006864 5.135726 11 C 2.991192 3.590101 3.896015 3.267222 2.473470 12 H 4.014429 4.618247 4.727303 3.916616 3.284288 13 H 3.195585 3.099880 3.195393 2.349084 2.841319 14 H 2.815299 3.801540 4.461246 3.992548 2.769874 15 C 1.420690 2.203294 3.528857 3.787658 2.638956 16 H 2.227439 3.225025 4.575384 4.764989 3.489720 17 C 2.214953 1.421890 2.530678 2.720743 3.043026 18 H 3.246636 2.233550 2.909602 2.715453 3.931445 19 H 1.102518 2.887232 4.107044 4.800012 2.129757 20 H 2.290029 1.096824 2.159439 3.312291 2.999929 21 O 4.171661 2.427335 1.206352 2.265660 3.925861 22 O 2.371321 3.252355 3.536174 4.053350 1.212249 6 7 8 9 10 6 O 0.000000 7 C 4.230689 0.000000 8 H 3.924411 1.095568 0.000000 9 H 5.139742 1.095885 1.803100 0.000000 10 H 4.600814 1.093920 1.815987 1.816136 0.000000 11 C 1.442203 4.194327 4.155033 5.189577 4.238574 12 H 1.984828 4.543951 4.356695 5.613004 4.435258 13 H 2.075175 3.312602 3.494535 4.283728 3.286122 14 H 2.103679 5.088111 5.159836 6.027846 5.107151 15 C 3.196273 5.223882 5.555589 5.814944 5.549514 16 H 3.945235 6.194700 6.555991 6.803265 6.420917 17 C 3.462338 4.166459 4.697779 4.648789 4.476812 18 H 4.072963 4.038304 4.753765 4.502972 4.116082 19 H 3.323403 6.101881 6.124322 6.615749 6.709929 20 H 4.059380 4.554865 4.880646 4.703824 5.297586 21 O 4.467955 2.687620 2.950996 2.442979 3.696322 22 O 2.169858 4.899226 4.491014 5.483327 5.653308 11 12 13 14 15 11 C 0.000000 12 H 1.099190 0.000000 13 H 1.098586 1.808516 0.000000 14 H 1.092039 1.804069 1.822906 0.000000 15 C 2.988820 4.063573 2.967599 2.526727 0.000000 16 H 3.559471 4.543743 3.670897 2.797837 1.076499 17 C 3.133142 4.193557 2.615122 3.046176 1.386066 18 H 3.415629 4.357017 2.663814 3.357453 2.238365 19 H 3.957396 4.915926 4.275568 3.672842 2.162220 20 H 4.486896 5.529049 4.131952 4.597538 2.626856 21 O 4.960444 5.715872 4.303544 5.589597 4.592785 22 O 3.514204 4.149656 3.862944 3.918638 3.701479 16 17 18 19 20 16 H 0.000000 17 C 2.231201 0.000000 18 H 2.806694 1.077266 0.000000 19 H 2.626642 3.120909 4.175325 0.000000 20 H 3.523457 2.214377 3.087716 2.648882 0.000000 21 O 5.639622 3.650452 4.027839 4.808619 2.659731 22 O 4.547344 4.030223 4.949730 2.588531 3.359852 21 22 21 O 0.000000 22 O 3.948096 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.807063 -0.890560 0.231893 2 6 0 0.215411 -1.408124 -0.089108 3 6 0 1.482068 -0.718150 0.264162 4 8 0 1.689842 0.337313 -0.604014 5 6 0 -1.420177 0.360000 0.937278 6 8 0 -1.299666 1.579720 0.308854 7 6 0 2.858226 1.165516 -0.353790 8 1 0 2.611797 1.863160 0.454192 9 1 0 3.719762 0.545362 -0.081523 10 1 0 3.006279 1.678150 -1.308749 11 6 0 -1.228204 1.711262 -1.125559 12 1 0 -1.284077 2.801321 -1.255432 13 1 0 -0.257242 1.327797 -1.467727 14 1 0 -2.070903 1.218121 -1.614660 15 6 0 -1.712329 -1.238040 -1.142385 16 1 0 -2.532374 -1.536878 -1.772522 17 6 0 -0.349043 -1.284506 -1.388292 18 1 0 0.196573 -1.158741 -2.308612 19 1 0 -2.513145 -1.465978 0.853093 20 1 0 -0.001158 -2.257484 0.570216 21 8 0 2.262420 -0.984558 1.144708 22 8 0 -1.291202 0.417622 2.141268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2458475 0.7661927 0.7284486 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7741406402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000159 -0.000169 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138906153753 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9965 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 -0.000001010 -0.000003775 0.000000416 2 6 0.000007035 0.000014921 -0.000004594 3 6 -0.000004634 -0.000004284 -0.000005730 4 8 0.000001883 -0.000007084 0.000018257 5 6 0.000001330 -0.000006578 -0.000002243 6 8 0.000004368 -0.000003687 -0.000002633 7 6 -0.000002438 0.000008623 -0.000013347 8 1 -0.000001808 -0.000001589 0.000001387 9 1 -0.000004230 -0.000002809 -0.000002780 10 1 0.000010290 0.000006762 0.000000885 11 6 -0.000002824 0.000000043 -0.000000242 12 1 0.000001503 0.000000150 -0.000000682 13 1 -0.000001975 -0.000001142 0.000000200 14 1 -0.000000057 -0.000000383 0.000000245 15 6 0.000004400 0.000035710 0.000000508 16 1 -0.000000507 -0.000005881 0.000003676 17 6 -0.000009771 -0.000058181 -0.000012406 18 1 0.000005211 0.000024758 0.000009023 19 1 0.000007695 -0.000005260 0.000001789 20 1 -0.000010414 0.000010023 0.000006259 21 8 0.000001841 -0.000002846 0.000001521 22 8 -0.000005888 0.000002509 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058181 RMS 0.000010602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021019 RMS 0.000006639 Search for a saddle point. Step number 29 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 12 13 14 15 16 19 20 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17490 0.00037 0.00240 0.00357 0.00893 Eigenvalues --- 0.01563 0.01621 0.01774 0.02711 0.02784 Eigenvalues --- 0.03784 0.04876 0.05434 0.06021 0.06046 Eigenvalues --- 0.06070 0.06231 0.06395 0.08980 0.09183 Eigenvalues --- 0.09900 0.10541 0.11054 0.11421 0.11524 Eigenvalues --- 0.13422 0.13922 0.14371 0.14549 0.14727 Eigenvalues --- 0.15007 0.15090 0.15433 0.18340 0.18854 Eigenvalues --- 0.21817 0.23469 0.25381 0.25783 0.25866 Eigenvalues --- 0.26113 0.26260 0.26432 0.26829 0.27343 Eigenvalues --- 0.27700 0.28855 0.30029 0.33873 0.35809 Eigenvalues --- 0.37238 0.40065 0.41498 0.46811 0.50383 Eigenvalues --- 0.62430 0.67034 0.89891 0.92560 0.94058 Eigenvectors required to have negative eigenvalues: D6 D15 A28 A30 D16 1 -0.33164 -0.32388 0.32035 0.31957 -0.28026 D5 R20 R2 R5 D8 1 -0.27937 0.23057 -0.21889 -0.21067 -0.18352 RFO step: Lambda0=1.212017153D-10 Lambda=-8.12203813D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190791 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81001 -0.00001 0.00000 -0.00003 -0.00003 2.80999 R2 2.68471 -0.00001 0.00000 0.00002 0.00002 2.68473 R3 2.08346 0.00000 0.00000 0.00000 0.00000 2.08345 R4 2.80628 0.00000 0.00000 0.00001 0.00001 2.80629 R5 2.68698 0.00000 0.00000 -0.00002 -0.00002 2.68697 R6 2.07270 0.00000 0.00000 0.00001 0.00001 2.07271 R7 2.61227 0.00000 0.00000 -0.00002 -0.00002 2.61225 R8 2.27967 0.00000 0.00000 0.00000 0.00000 2.27968 R9 2.74736 0.00000 0.00000 0.00001 0.00001 2.74737 R10 2.60286 0.00000 0.00000 -0.00001 -0.00001 2.60284 R11 2.29082 0.00000 0.00000 0.00001 0.00001 2.29083 R12 2.72537 0.00000 0.00000 0.00000 0.00000 2.72537 R13 2.07032 0.00000 0.00000 0.00001 0.00001 2.07034 R14 2.07092 0.00000 0.00000 -0.00004 -0.00004 2.07088 R15 2.06721 0.00000 0.00000 0.00001 0.00001 2.06721 R16 2.07717 0.00000 0.00000 0.00000 0.00000 2.07717 R17 2.07603 0.00000 0.00000 -0.00001 -0.00001 2.07602 R18 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R19 2.03429 0.00000 0.00000 0.00000 0.00000 2.03429 R20 2.61928 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R21 2.03574 0.00000 0.00000 0.00001 0.00001 2.03574 A1 2.27473 -0.00001 0.00000 -0.00004 -0.00004 2.27468 A2 1.91588 0.00001 0.00000 0.00004 0.00004 1.91592 A3 2.04888 0.00001 0.00000 0.00001 0.00001 2.04889 A4 2.11247 0.00000 0.00000 -0.00001 -0.00001 2.11246 A5 1.96623 0.00000 0.00000 -0.00003 -0.00003 1.96620 A6 2.13908 0.00000 0.00000 0.00004 0.00004 2.13912 A7 1.91086 0.00000 0.00000 0.00001 0.00001 1.91088 A8 2.24309 0.00000 0.00000 -0.00001 -0.00001 2.24309 A9 2.12917 0.00000 0.00000 -0.00001 -0.00001 2.12917 A10 2.03494 0.00001 0.00000 -0.00005 -0.00005 2.03489 A11 2.15445 -0.00001 0.00000 0.00002 0.00002 2.15447 A12 2.13980 0.00001 0.00000 0.00000 0.00000 2.13980 A13 1.98421 0.00001 0.00000 -0.00001 -0.00001 1.98420 A14 2.13991 -0.00001 0.00000 0.00001 0.00001 2.13992 A15 1.88485 0.00000 0.00000 0.00028 0.00028 1.88513 A16 1.93070 -0.00001 0.00000 -0.00026 -0.00026 1.93044 A17 1.79823 0.00002 0.00000 -0.00001 -0.00001 1.79821 A18 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.95611 0.00000 0.00000 -0.00004 -0.00004 1.95607 A20 1.95592 0.00000 0.00000 0.00003 0.00003 1.95595 A21 1.77772 0.00000 0.00000 0.00001 0.00001 1.77772 A22 1.89836 0.00000 0.00000 -0.00001 -0.00001 1.89835 A23 1.94554 0.00000 0.00000 0.00000 0.00000 1.94554 A24 1.93294 0.00000 0.00000 -0.00001 -0.00001 1.93293 A25 1.93444 0.00000 0.00000 0.00001 0.00001 1.93446 A26 1.96590 0.00000 0.00000 0.00000 0.00000 1.96590 A27 2.19363 0.00000 0.00000 -0.00003 -0.00003 2.19360 A28 1.81873 -0.00001 0.00000 -0.00002 -0.00002 1.81872 A29 2.26022 0.00001 0.00000 0.00000 0.00000 2.26023 A30 1.80417 -0.00001 0.00000 0.00002 0.00002 1.80419 A31 2.20145 0.00000 0.00000 -0.00007 -0.00007 2.20139 A32 2.27288 0.00001 0.00000 0.00000 0.00000 2.27288 D1 0.39448 0.00000 0.00000 -0.00047 -0.00047 0.39402 D2 -2.85808 0.00000 0.00000 -0.00040 -0.00040 -2.85847 D3 -2.41869 0.00000 0.00000 -0.00048 -0.00048 -2.41917 D4 0.61193 0.00000 0.00000 -0.00041 -0.00041 0.61153 D5 -2.13633 0.00000 0.00000 0.00007 0.00007 -2.13626 D6 1.14924 0.00001 0.00000 0.00034 0.00034 1.14958 D7 0.65637 0.00000 0.00000 0.00008 0.00008 0.65645 D8 -2.34125 0.00001 0.00000 0.00035 0.00035 -2.34090 D9 0.37201 0.00000 0.00000 0.00085 0.00085 0.37287 D10 -2.75866 0.00000 0.00000 0.00088 0.00088 -2.75778 D11 -3.14106 0.00000 0.00000 0.00086 0.00086 -3.14020 D12 0.01146 0.00000 0.00000 0.00088 0.00088 0.01234 D13 -2.48822 0.00000 0.00000 -0.00016 -0.00016 -2.48837 D14 0.55806 -0.00001 0.00000 -0.00068 -0.00068 0.55738 D15 1.06211 0.00000 0.00000 -0.00014 -0.00014 1.06197 D16 -2.17480 -0.00002 0.00000 -0.00066 -0.00066 -2.17547 D17 3.08804 0.00000 0.00000 0.00028 0.00028 3.08832 D18 -0.06363 0.00000 0.00000 0.00026 0.00026 -0.06337 D19 -1.39460 0.00001 0.00000 0.00430 0.00430 -1.39030 D20 0.72289 0.00000 0.00000 0.00433 0.00433 0.72721 D21 2.81623 0.00000 0.00000 0.00423 0.00423 2.82046 D22 -0.26070 0.00001 0.00000 0.00054 0.00054 -0.26016 D23 2.98294 0.00001 0.00000 0.00048 0.00048 2.98342 D24 3.00682 0.00000 0.00000 -0.00011 -0.00011 3.00670 D25 -1.23470 0.00000 0.00000 -0.00012 -0.00012 -1.23482 D26 0.94320 0.00000 0.00000 -0.00013 -0.00013 0.94307 D27 0.32797 -0.00002 0.00000 -0.00019 -0.00019 0.32777 D28 -2.71278 0.00000 0.00000 0.00036 0.00036 -2.71241 D29 -2.66201 -0.00001 0.00000 0.00009 0.00009 -2.66192 D30 0.58043 0.00001 0.00000 0.00065 0.00065 0.58108 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009034 0.001800 NO RMS Displacement 0.001908 0.001200 NO Predicted change in Energy=-4.054954D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817631 -0.893128 0.171379 2 6 0 0.201205 -1.390080 -0.200642 3 6 0 1.472439 -0.737437 0.203485 4 8 0 1.681036 0.386621 -0.573594 5 6 0 -1.422634 0.292437 0.977308 6 8 0 -1.299068 1.559954 0.452651 7 6 0 2.854373 1.185821 -0.260192 8 1 0 2.616633 1.810712 0.607722 9 1 0 3.715202 0.541117 -0.049852 10 1 0 2.997738 1.779819 -1.167540 11 6 0 -1.232988 1.810835 -0.966025 12 1 0 -1.284443 2.908164 -1.003947 13 1 0 -0.265211 1.453316 -1.343476 14 1 0 -2.079944 1.363889 -1.490864 15 6 0 -1.729954 -1.124552 -1.227599 16 1 0 -2.553832 -1.366322 -1.876924 17 6 0 -0.367884 -1.155894 -1.482453 18 1 0 0.174646 -0.955383 -2.391280 19 1 0 -2.523560 -1.515891 0.745288 20 1 0 -0.016588 -2.290648 0.386363 21 8 0 2.255498 -1.080290 1.054694 22 8 0 -1.288882 0.248583 2.181362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112123 0.000000 3 C 3.293908 1.485024 0.000000 4 O 3.799133 2.342148 1.382343 0.000000 5 C 1.486980 2.618260 3.168736 3.470869 0.000000 6 O 2.523021 3.373472 3.608510 3.363169 1.377365 7 C 5.131852 3.698393 2.413226 1.453844 4.541181 8 H 5.211895 4.090577 2.822349 2.073376 4.330985 9 H 5.719987 4.012535 2.594006 2.106184 5.245404 10 H 5.667904 4.336329 3.246972 2.006858 5.133456 11 C 2.991138 3.590067 3.896252 3.267097 2.473468 12 H 4.014412 4.618155 4.727441 3.916305 3.284281 13 H 3.195402 3.099761 3.195609 2.349134 2.841357 14 H 2.815312 3.801665 4.461593 3.992669 2.769827 15 C 1.420698 2.203298 3.528907 3.787640 2.638924 16 H 2.227431 3.225014 4.575418 4.765037 3.489661 17 C 2.214943 1.421881 2.530668 2.720928 3.043121 18 H 3.246577 2.233508 2.909394 2.715542 3.931380 19 H 1.102516 2.887033 4.107012 4.799753 2.129770 20 H 2.289769 1.096828 2.159424 3.312283 2.999752 21 O 4.172009 2.427336 1.206353 2.265648 3.926707 22 O 2.371311 3.252617 3.536824 4.053301 1.212253 6 7 8 9 10 6 O 0.000000 7 C 4.230744 0.000000 8 H 3.926785 1.095575 0.000000 9 H 5.141347 1.095863 1.803089 0.000000 10 H 4.597380 1.093923 1.815971 1.816140 0.000000 11 C 1.442203 4.194683 4.158878 5.190005 4.235637 12 H 1.984833 4.544165 4.361224 5.613347 4.431366 13 H 2.075164 3.313135 3.498561 4.283604 3.283960 14 H 2.103677 5.088590 5.163483 6.028034 5.104938 15 C 3.196166 5.223960 5.556708 5.814746 5.548879 16 H 3.945180 6.194831 6.557493 6.802742 6.420386 17 C 3.462306 4.166592 4.698609 4.647987 4.477164 18 H 4.072677 4.038221 4.754850 4.500815 4.116883 19 H 3.323529 6.101836 6.124279 6.617075 6.708603 20 H 4.059100 4.554809 4.878935 4.704831 5.298064 21 O 4.468589 2.687533 2.947557 2.445346 3.697224 22 O 2.169848 4.899608 4.491062 5.486780 5.651101 11 12 13 14 15 11 C 0.000000 12 H 1.099190 0.000000 13 H 1.098582 1.808507 0.000000 14 H 1.092040 1.804078 1.822903 0.000000 15 C 2.988627 4.063410 2.967205 2.526685 0.000000 16 H 3.559310 4.543640 3.670519 2.797796 1.076499 17 C 3.133142 4.193521 2.614925 3.046395 1.386062 18 H 3.415369 4.356677 2.663306 3.357521 2.238364 19 H 3.957433 4.916046 4.275426 3.672915 2.162231 20 H 4.486730 5.528840 4.131759 4.597506 2.626839 21 O 4.960993 5.716376 4.303993 5.590164 4.592892 22 O 3.514229 4.149649 3.863129 3.918537 3.701494 16 17 18 19 20 16 H 0.000000 17 C 2.231200 0.000000 18 H 2.806782 1.077269 0.000000 19 H 2.626649 3.120796 4.175230 0.000000 20 H 3.523416 2.214397 3.087848 2.648393 0.000000 21 O 5.639668 3.650338 4.027441 4.808833 2.659701 22 O 4.547274 4.030426 4.949798 2.588456 3.359829 21 22 21 O 0.000000 22 O 3.949420 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.806897 -0.890790 0.231943 2 6 0 0.215612 -1.408001 -0.089013 3 6 0 1.482321 -0.718029 0.264095 4 8 0 1.689613 0.337900 -0.603611 5 6 0 -1.420398 0.359914 0.937257 6 8 0 -1.299842 1.579561 0.308718 7 6 0 2.858211 1.165865 -0.353583 8 1 0 2.614059 1.860195 0.457946 9 1 0 3.720802 0.544964 -0.086498 10 1 0 3.003063 1.682393 -1.306938 11 6 0 -1.228599 1.710986 -1.125716 12 1 0 -1.284479 2.801035 -1.255675 13 1 0 -0.257689 1.327494 -1.467988 14 1 0 -2.071369 1.217798 -1.614646 15 6 0 -1.712125 -1.238219 -1.142354 16 1 0 -2.532131 -1.537282 -1.772435 17 6 0 -0.348832 -1.284624 -1.388216 18 1 0 0.196830 -1.158510 -2.308464 19 1 0 -2.512719 -1.466473 0.853188 20 1 0 -0.000979 -2.257196 0.570523 21 8 0 2.263073 -0.984798 1.144180 22 8 0 -1.291739 0.417709 2.141278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2458978 0.7661374 0.7283572 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7702422373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000008 -0.000067 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138906197010 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9965 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 0.000002049 -0.000000486 0.000000101 2 6 0.000000480 0.000003341 0.000002343 3 6 -0.000001065 -0.000001389 -0.000000779 4 8 0.000000374 -0.000000136 0.000002020 5 6 0.000002428 -0.000001213 0.000000589 6 8 -0.000001830 -0.000000293 -0.000000971 7 6 0.000000139 0.000000437 -0.000000737 8 1 0.000000005 -0.000000046 -0.000000138 9 1 -0.000000511 -0.000000203 0.000000044 10 1 0.000000753 0.000000421 -0.000000165 11 6 0.000000809 0.000000353 0.000000297 12 1 0.000000504 0.000000000 -0.000000138 13 1 -0.000000558 0.000000476 -0.000000834 14 1 -0.000000267 0.000000487 0.000000134 15 6 -0.000003353 0.000005511 0.000000390 16 1 -0.000000322 -0.000000967 0.000000501 17 6 -0.000000322 -0.000012728 -0.000006025 18 1 0.000001680 0.000005855 0.000002521 19 1 0.000001497 -0.000001134 0.000000694 20 1 -0.000001352 0.000001268 0.000000317 21 8 -0.000000073 0.000000154 0.000000181 22 8 -0.000001065 0.000000290 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012728 RMS 0.000002269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008721 RMS 0.000002040 Search for a saddle point. Step number 30 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 12 13 14 15 16 19 20 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17485 0.00048 0.00225 0.00353 0.00889 Eigenvalues --- 0.01556 0.01610 0.01813 0.02714 0.02767 Eigenvalues --- 0.03782 0.04875 0.05433 0.06021 0.06045 Eigenvalues --- 0.06070 0.06231 0.06400 0.08978 0.09183 Eigenvalues --- 0.09825 0.10537 0.11054 0.11416 0.11521 Eigenvalues --- 0.13411 0.13922 0.14372 0.14550 0.14721 Eigenvalues --- 0.15009 0.15086 0.15347 0.18313 0.18831 Eigenvalues --- 0.21822 0.23468 0.25342 0.25778 0.25866 Eigenvalues --- 0.26114 0.26260 0.26422 0.26818 0.27341 Eigenvalues --- 0.27700 0.28842 0.30017 0.33848 0.35807 Eigenvalues --- 0.37238 0.40054 0.41501 0.46818 0.50383 Eigenvalues --- 0.62396 0.67034 0.89873 0.92559 0.94038 Eigenvectors required to have negative eigenvalues: D6 D15 A28 A30 D16 1 -0.32958 -0.32596 0.32047 0.31996 -0.27948 D5 R20 R2 R5 D8 1 -0.27743 0.23097 -0.21917 -0.21082 -0.18181 RFO step: Lambda0=4.244543605D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80999 0.00000 0.00000 0.00000 0.00000 2.80999 R2 2.68473 0.00000 0.00000 -0.00001 -0.00001 2.68472 R3 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 R4 2.80629 0.00000 0.00000 0.00000 0.00000 2.80629 R5 2.68697 0.00000 0.00000 -0.00001 -0.00001 2.68696 R6 2.07271 0.00000 0.00000 0.00000 0.00000 2.07271 R7 2.61225 0.00000 0.00000 0.00000 0.00000 2.61225 R8 2.27968 0.00000 0.00000 0.00000 0.00000 2.27968 R9 2.74737 0.00000 0.00000 0.00000 0.00000 2.74737 R10 2.60284 0.00000 0.00000 0.00000 0.00000 2.60285 R11 2.29083 0.00000 0.00000 0.00000 0.00000 2.29082 R12 2.72537 0.00000 0.00000 0.00000 0.00000 2.72537 R13 2.07034 0.00000 0.00000 0.00000 0.00000 2.07034 R14 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R15 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R16 2.07717 0.00000 0.00000 0.00000 0.00000 2.07717 R17 2.07602 0.00000 0.00000 -0.00001 -0.00001 2.07601 R18 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R19 2.03429 0.00000 0.00000 0.00000 0.00000 2.03429 R20 2.61928 0.00000 0.00000 0.00002 0.00002 2.61930 R21 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 A1 2.27468 0.00000 0.00000 -0.00002 -0.00002 2.27467 A2 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A3 2.04889 0.00000 0.00000 0.00001 0.00001 2.04891 A4 2.11246 0.00000 0.00000 0.00002 0.00002 2.11248 A5 1.96620 0.00000 0.00000 -0.00001 -0.00001 1.96619 A6 2.13912 0.00000 0.00000 -0.00001 -0.00001 2.13912 A7 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A8 2.24309 0.00000 0.00000 0.00000 0.00000 2.24308 A9 2.12917 0.00000 0.00000 0.00000 0.00000 2.12917 A10 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 A11 2.15447 0.00000 0.00000 -0.00002 -0.00002 2.15445 A12 2.13980 0.00000 0.00000 0.00001 0.00001 2.13981 A13 1.98420 0.00000 0.00000 0.00000 0.00000 1.98420 A14 2.13992 0.00000 0.00000 0.00001 0.00001 2.13993 A15 1.88513 0.00000 0.00000 0.00000 0.00000 1.88513 A16 1.93044 0.00000 0.00000 0.00000 0.00000 1.93044 A17 1.79821 0.00000 0.00000 0.00000 0.00000 1.79822 A18 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.95607 0.00000 0.00000 0.00000 0.00000 1.95607 A20 1.95595 0.00000 0.00000 0.00000 0.00000 1.95595 A21 1.77772 0.00000 0.00000 0.00000 0.00000 1.77772 A22 1.89835 0.00000 0.00000 0.00002 0.00002 1.89837 A23 1.94554 0.00000 0.00000 -0.00001 -0.00001 1.94552 A24 1.93293 0.00000 0.00000 -0.00001 -0.00001 1.93292 A25 1.93446 0.00000 0.00000 0.00000 0.00000 1.93446 A26 1.96590 0.00000 0.00000 0.00000 0.00000 1.96591 A27 2.19360 0.00000 0.00000 0.00000 0.00000 2.19360 A28 1.81872 -0.00001 0.00000 -0.00001 -0.00001 1.81870 A29 2.26023 0.00000 0.00000 0.00000 0.00000 2.26023 A30 1.80419 -0.00001 0.00000 0.00000 0.00000 1.80418 A31 2.20139 0.00000 0.00000 -0.00002 -0.00002 2.20137 A32 2.27288 0.00001 0.00000 0.00001 0.00001 2.27289 D1 0.39402 0.00000 0.00000 0.00010 0.00010 0.39412 D2 -2.85847 0.00000 0.00000 0.00006 0.00006 -2.85842 D3 -2.41917 0.00000 0.00000 0.00010 0.00010 -2.41907 D4 0.61153 0.00000 0.00000 0.00005 0.00005 0.61158 D5 -2.13626 0.00000 0.00000 -0.00004 -0.00004 -2.13630 D6 1.14958 0.00000 0.00000 0.00001 0.00001 1.14959 D7 0.65645 0.00000 0.00000 -0.00004 -0.00004 0.65641 D8 -2.34090 0.00000 0.00000 0.00001 0.00001 -2.34089 D9 0.37287 0.00000 0.00000 0.00005 0.00005 0.37291 D10 -2.75778 0.00000 0.00000 0.00004 0.00004 -2.75774 D11 -3.14020 0.00000 0.00000 0.00005 0.00005 -3.14015 D12 0.01234 0.00000 0.00000 0.00005 0.00005 0.01239 D13 -2.48837 0.00000 0.00000 -0.00002 -0.00002 -2.48840 D14 0.55738 0.00000 0.00000 -0.00015 -0.00015 0.55723 D15 1.06197 0.00000 0.00000 -0.00003 -0.00003 1.06194 D16 -2.17547 0.00000 0.00000 -0.00015 -0.00015 -2.17562 D17 3.08832 0.00000 0.00000 0.00002 0.00002 3.08834 D18 -0.06337 0.00000 0.00000 0.00002 0.00002 -0.06334 D19 -1.39030 0.00000 0.00000 -0.00002 -0.00002 -1.39031 D20 0.72721 0.00000 0.00000 -0.00002 -0.00002 0.72719 D21 2.82046 0.00000 0.00000 -0.00002 -0.00002 2.82044 D22 -0.26016 0.00000 0.00000 -0.00009 -0.00009 -0.26024 D23 2.98342 0.00000 0.00000 -0.00005 -0.00005 2.98337 D24 3.00670 0.00000 0.00000 0.00014 0.00014 3.00685 D25 -1.23482 0.00000 0.00000 0.00014 0.00014 -1.23469 D26 0.94307 0.00000 0.00000 0.00015 0.00015 0.94322 D27 0.32777 0.00000 0.00000 0.00001 0.00001 0.32778 D28 -2.71241 0.00000 0.00000 0.00014 0.00014 -2.71227 D29 -2.66192 0.00000 0.00000 0.00007 0.00007 -2.66185 D30 0.58108 0.00000 0.00000 0.00020 0.00020 0.58128 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.232821D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.487 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4207 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1025 -DE/DX = 0.0 ! ! R4 R(2,3) 1.485 -DE/DX = 0.0 ! ! R5 R(2,17) 1.4219 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0968 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3823 -DE/DX = 0.0 ! ! R8 R(3,21) 1.2064 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4538 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3774 -DE/DX = 0.0 ! ! R11 R(5,22) 1.2123 -DE/DX = 0.0 ! ! R12 R(6,11) 1.4422 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0956 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0959 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0939 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0992 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0986 -DE/DX = 0.0 ! ! R18 R(11,14) 1.092 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0765 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3861 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0773 -DE/DX = 0.0 ! ! A1 A(5,1,15) 130.3298 -DE/DX = 0.0 ! ! A2 A(5,1,19) 109.7741 -DE/DX = 0.0 ! ! A3 A(15,1,19) 117.3929 -DE/DX = 0.0 ! ! A4 A(3,2,17) 121.0349 -DE/DX = 0.0 ! ! A5 A(3,2,20) 112.655 -DE/DX = 0.0 ! ! A6 A(17,2,20) 122.5626 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.4853 -DE/DX = 0.0 ! ! A8 A(2,3,21) 128.5194 -DE/DX = 0.0 ! ! A9 A(4,3,21) 121.9923 -DE/DX = 0.0 ! ! A10 A(3,4,7) 116.5903 -DE/DX = 0.0 ! ! A11 A(1,5,6) 123.4418 -DE/DX = 0.0 ! ! A12 A(1,5,22) 122.6014 -DE/DX = 0.0 ! ! A13 A(6,5,22) 113.6864 -DE/DX = 0.0 ! ! A14 A(5,6,11) 122.6084 -DE/DX = 0.0 ! ! A15 A(4,7,8) 108.0102 -DE/DX = 0.0 ! ! A16 A(4,7,9) 110.6061 -DE/DX = 0.0 ! ! A17 A(4,7,10) 103.0301 -DE/DX = 0.0 ! ! A18 A(8,7,9) 110.7298 -DE/DX = 0.0 ! ! A19 A(8,7,10) 112.0744 -DE/DX = 0.0 ! ! A20 A(9,7,10) 112.0679 -DE/DX = 0.0 ! ! A21 A(6,11,12) 101.8561 -DE/DX = 0.0 ! ! A22 A(6,11,13) 108.7674 -DE/DX = 0.0 ! ! A23 A(6,11,14) 111.4711 -DE/DX = 0.0 ! ! A24 A(12,11,13) 110.7487 -DE/DX = 0.0 ! ! A25 A(12,11,14) 110.8362 -DE/DX = 0.0 ! ! A26 A(13,11,14) 112.6381 -DE/DX = 0.0 ! ! A27 A(1,15,16) 125.6839 -DE/DX = 0.0 ! ! A28 A(1,15,17) 104.2047 -DE/DX = 0.0 ! ! A29 A(16,15,17) 129.5015 -DE/DX = 0.0 ! ! A30 A(2,17,15) 103.3723 -DE/DX = 0.0 ! ! A31 A(2,17,18) 126.1302 -DE/DX = 0.0 ! ! A32 A(15,17,18) 130.2264 -DE/DX = 0.0 ! ! D1 D(15,1,5,6) 22.5754 -DE/DX = 0.0 ! ! D2 D(15,1,5,22) -163.7785 -DE/DX = 0.0 ! ! D3 D(19,1,5,6) -138.6081 -DE/DX = 0.0 ! ! D4 D(19,1,5,22) 35.038 -DE/DX = 0.0 ! ! D5 D(5,1,15,16) -122.3985 -DE/DX = 0.0 ! ! D6 D(5,1,15,17) 65.866 -DE/DX = 0.0 ! ! D7 D(19,1,15,16) 37.6119 -DE/DX = 0.0 ! ! D8 D(19,1,15,17) -134.1236 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 21.3637 -DE/DX = 0.0 ! ! D10 D(17,2,3,21) -158.0091 -DE/DX = 0.0 ! ! D11 D(20,2,3,4) -179.9202 -DE/DX = 0.0 ! ! D12 D(20,2,3,21) 0.707 -DE/DX = 0.0 ! ! D13 D(3,2,17,15) -142.5733 -DE/DX = 0.0 ! ! D14 D(3,2,17,18) 31.9354 -DE/DX = 0.0 ! ! D15 D(20,2,17,15) 60.8462 -DE/DX = 0.0 ! ! D16 D(20,2,17,18) -124.645 -DE/DX = 0.0 ! ! D17 D(2,3,4,7) 176.9479 -DE/DX = 0.0 ! ! D18 D(21,3,4,7) -3.6307 -DE/DX = 0.0 ! ! D19 D(3,4,7,8) -79.6581 -DE/DX = 0.0 ! ! D20 D(3,4,7,9) 41.6662 -DE/DX = 0.0 ! ! D21 D(3,4,7,10) 161.6005 -DE/DX = 0.0 ! ! D22 D(1,5,6,11) -14.9059 -DE/DX = 0.0 ! ! D23 D(22,5,6,11) 170.9374 -DE/DX = 0.0 ! ! D24 D(5,6,11,12) 172.2715 -DE/DX = 0.0 ! ! D25 D(5,6,11,13) -70.7502 -DE/DX = 0.0 ! ! D26 D(5,6,11,14) 54.034 -DE/DX = 0.0 ! ! D27 D(1,15,17,2) 18.78 -DE/DX = 0.0 ! ! D28 D(1,15,17,18) -155.4099 -DE/DX = 0.0 ! ! D29 D(16,15,17,2) -152.5169 -DE/DX = 0.0 ! ! D30 D(16,15,17,18) 33.2932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817631 -0.893128 0.171379 2 6 0 0.201205 -1.390080 -0.200642 3 6 0 1.472439 -0.737437 0.203485 4 8 0 1.681036 0.386621 -0.573594 5 6 0 -1.422634 0.292437 0.977308 6 8 0 -1.299068 1.559954 0.452651 7 6 0 2.854373 1.185821 -0.260192 8 1 0 2.616633 1.810712 0.607722 9 1 0 3.715202 0.541117 -0.049852 10 1 0 2.997738 1.779819 -1.167540 11 6 0 -1.232988 1.810835 -0.966025 12 1 0 -1.284443 2.908164 -1.003947 13 1 0 -0.265211 1.453316 -1.343476 14 1 0 -2.079944 1.363889 -1.490864 15 6 0 -1.729954 -1.124552 -1.227599 16 1 0 -2.553832 -1.366322 -1.876924 17 6 0 -0.367884 -1.155894 -1.482453 18 1 0 0.174646 -0.955383 -2.391280 19 1 0 -2.523560 -1.515891 0.745288 20 1 0 -0.016588 -2.290648 0.386363 21 8 0 2.255498 -1.080290 1.054694 22 8 0 -1.288882 0.248583 2.181362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112123 0.000000 3 C 3.293908 1.485024 0.000000 4 O 3.799133 2.342148 1.382343 0.000000 5 C 1.486980 2.618260 3.168736 3.470869 0.000000 6 O 2.523021 3.373472 3.608510 3.363169 1.377365 7 C 5.131852 3.698393 2.413226 1.453844 4.541181 8 H 5.211895 4.090577 2.822349 2.073376 4.330985 9 H 5.719987 4.012535 2.594006 2.106184 5.245404 10 H 5.667904 4.336329 3.246972 2.006858 5.133456 11 C 2.991138 3.590067 3.896252 3.267097 2.473468 12 H 4.014412 4.618155 4.727441 3.916305 3.284281 13 H 3.195402 3.099761 3.195609 2.349134 2.841357 14 H 2.815312 3.801665 4.461593 3.992669 2.769827 15 C 1.420698 2.203298 3.528907 3.787640 2.638924 16 H 2.227431 3.225014 4.575418 4.765037 3.489661 17 C 2.214943 1.421881 2.530668 2.720928 3.043121 18 H 3.246577 2.233508 2.909394 2.715542 3.931380 19 H 1.102516 2.887033 4.107012 4.799753 2.129770 20 H 2.289769 1.096828 2.159424 3.312283 2.999752 21 O 4.172009 2.427336 1.206353 2.265648 3.926707 22 O 2.371311 3.252617 3.536824 4.053301 1.212253 6 7 8 9 10 6 O 0.000000 7 C 4.230744 0.000000 8 H 3.926785 1.095575 0.000000 9 H 5.141347 1.095863 1.803089 0.000000 10 H 4.597380 1.093923 1.815971 1.816140 0.000000 11 C 1.442203 4.194683 4.158878 5.190005 4.235637 12 H 1.984833 4.544165 4.361224 5.613347 4.431366 13 H 2.075164 3.313135 3.498561 4.283604 3.283960 14 H 2.103677 5.088590 5.163483 6.028034 5.104938 15 C 3.196166 5.223960 5.556708 5.814746 5.548879 16 H 3.945180 6.194831 6.557493 6.802742 6.420386 17 C 3.462306 4.166592 4.698609 4.647987 4.477164 18 H 4.072677 4.038221 4.754850 4.500815 4.116883 19 H 3.323529 6.101836 6.124279 6.617075 6.708603 20 H 4.059100 4.554809 4.878935 4.704831 5.298064 21 O 4.468589 2.687533 2.947557 2.445346 3.697224 22 O 2.169848 4.899608 4.491062 5.486780 5.651101 11 12 13 14 15 11 C 0.000000 12 H 1.099190 0.000000 13 H 1.098582 1.808507 0.000000 14 H 1.092040 1.804078 1.822903 0.000000 15 C 2.988627 4.063410 2.967205 2.526685 0.000000 16 H 3.559310 4.543640 3.670519 2.797796 1.076499 17 C 3.133142 4.193521 2.614925 3.046395 1.386062 18 H 3.415369 4.356677 2.663306 3.357521 2.238364 19 H 3.957433 4.916046 4.275426 3.672915 2.162231 20 H 4.486730 5.528840 4.131759 4.597506 2.626839 21 O 4.960993 5.716376 4.303993 5.590164 4.592892 22 O 3.514229 4.149649 3.863129 3.918537 3.701494 16 17 18 19 20 16 H 0.000000 17 C 2.231200 0.000000 18 H 2.806782 1.077269 0.000000 19 H 2.626649 3.120796 4.175230 0.000000 20 H 3.523416 2.214397 3.087848 2.648393 0.000000 21 O 5.639668 3.650338 4.027441 4.808833 2.659701 22 O 4.547274 4.030426 4.949798 2.588456 3.359829 21 22 21 O 0.000000 22 O 3.949420 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.806897 -0.890790 0.231943 2 6 0 0.215612 -1.408001 -0.089013 3 6 0 1.482321 -0.718029 0.264095 4 8 0 1.689613 0.337900 -0.603611 5 6 0 -1.420398 0.359914 0.937257 6 8 0 -1.299842 1.579561 0.308718 7 6 0 2.858211 1.165865 -0.353583 8 1 0 2.614059 1.860195 0.457946 9 1 0 3.720802 0.544964 -0.086498 10 1 0 3.003063 1.682393 -1.306938 11 6 0 -1.228599 1.710986 -1.125716 12 1 0 -1.284479 2.801035 -1.255675 13 1 0 -0.257689 1.327494 -1.467988 14 1 0 -2.071369 1.217798 -1.614646 15 6 0 -1.712125 -1.238219 -1.142354 16 1 0 -2.532131 -1.537282 -1.772435 17 6 0 -0.348832 -1.284624 -1.388216 18 1 0 0.196830 -1.158510 -2.308464 19 1 0 -2.512719 -1.466473 0.853188 20 1 0 -0.000979 -2.257196 0.570523 21 8 0 2.263073 -0.984798 1.144180 22 8 0 -1.291739 0.417709 2.141278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2458978 0.7661374 0.7283572 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18906 -1.18118 -1.14450 -1.12514 -1.11257 Alpha occ. eigenvalues -- -0.98997 -0.95062 -0.92423 -0.89102 -0.80327 Alpha occ. eigenvalues -- -0.77252 -0.72573 -0.66847 -0.64554 -0.63038 Alpha occ. eigenvalues -- -0.61671 -0.61509 -0.60670 -0.58696 -0.55258 Alpha occ. eigenvalues -- -0.54160 -0.53382 -0.53031 -0.52013 -0.51096 Alpha occ. eigenvalues -- -0.48933 -0.48466 -0.42896 -0.42256 -0.41412 Alpha occ. eigenvalues -- -0.40700 -0.38660 -0.38447 Alpha virt. eigenvalues -- -0.06005 -0.01146 0.02794 0.03490 0.03830 Alpha virt. eigenvalues -- 0.04092 0.09081 0.10215 0.11950 0.12168 Alpha virt. eigenvalues -- 0.12477 0.14235 0.16173 0.16817 0.17195 Alpha virt. eigenvalues -- 0.17768 0.17939 0.18271 0.18628 0.18835 Alpha virt. eigenvalues -- 0.18918 0.19007 0.19492 0.20131 0.20440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18906 -1.18118 -1.14450 -1.12514 -1.11257 1 1 C 1S 0.01713 0.15607 0.25851 -0.03046 -0.24361 2 1PX 0.00846 0.03127 0.05957 -0.00193 -0.05057 3 1PY 0.00739 0.07117 0.00992 -0.02253 0.06167 4 1PZ 0.00844 0.06020 -0.11237 0.01087 0.08721 5 2 C 1S 0.10366 0.05553 0.26352 0.02494 -0.28924 6 1PX 0.08187 -0.03307 -0.06836 0.01905 0.07641 7 1PY 0.02954 0.01145 0.03559 0.03371 -0.00036 8 1PZ 0.03853 -0.00584 -0.08428 -0.02999 0.06915 9 3 C 1S 0.49361 -0.03121 0.09060 0.08200 -0.05286 10 1PX 0.21108 -0.04455 -0.08597 -0.03973 0.07169 11 1PY -0.02020 0.00361 0.05247 0.21360 0.09693 12 1PZ 0.18640 -0.02967 -0.11771 -0.24154 -0.03230 13 4 O 1S 0.23044 -0.01107 0.22415 0.69924 0.24170 14 1PX 0.05420 -0.01238 -0.01012 0.09025 0.07034 15 1PY -0.07794 0.00050 -0.04476 -0.04171 0.03152 16 1PZ 0.12360 -0.00851 0.04196 0.12279 0.03615 17 5 C 1S 0.05275 0.50596 0.10216 -0.07177 0.06590 18 1PX 0.00719 0.03066 -0.00272 -0.00018 0.01555 19 1PY 0.00035 0.03511 0.04960 -0.08184 0.21008 20 1PZ 0.02575 0.27285 -0.25370 0.10570 -0.06861 21 6 O 1S 0.01570 0.16702 0.44962 -0.33548 0.55203 22 1PX -0.00003 -0.00797 -0.00564 0.00701 -0.00695 23 1PY -0.01286 -0.12573 -0.10671 0.07059 -0.09329 24 1PZ 0.00909 0.09413 -0.11257 0.05447 -0.06278 25 7 C 1S 0.09445 -0.01152 0.04287 0.22895 0.12053 26 1PX -0.04104 0.00324 -0.03336 -0.12376 -0.05166 27 1PY -0.05747 0.00533 -0.02638 -0.10065 -0.03936 28 1PZ 0.01721 -0.00137 -0.00263 -0.01425 -0.00782 29 8 H 1S 0.03856 -0.00431 0.01560 0.08190 0.04474 30 9 H 1S 0.05186 -0.00622 0.01441 0.08303 0.04455 31 10 H 1S 0.02272 -0.00327 0.01378 0.07905 0.04476 32 11 C 1S -0.00013 -0.00331 0.22025 -0.12117 0.16694 33 1PX 0.00028 -0.00105 -0.00615 0.00961 -0.00828 34 1PY -0.00224 -0.02119 -0.04526 0.01884 -0.01252 35 1PZ 0.00178 0.01785 0.11099 -0.08195 0.13231 36 12 H 1S -0.00079 -0.00877 0.07158 -0.04087 0.06084 37 13 H 1S 0.00156 0.00420 0.09739 -0.03550 0.04968 38 14 H 1S 0.00039 0.00490 0.09725 -0.04710 0.04861 39 15 C 1S 0.00001 0.05472 0.31873 -0.01914 -0.32434 40 1PX 0.00336 0.02032 0.10334 0.00524 -0.10964 41 1PY 0.00186 0.01206 0.02756 -0.00904 0.00327 42 1PZ 0.00544 0.02904 0.07353 -0.00840 -0.06839 43 16 H 1S -0.00171 0.01171 0.08939 -0.00727 -0.09343 44 17 C 1S 0.01258 0.05405 0.32361 0.01965 -0.33670 45 1PX 0.01456 -0.01268 -0.06399 0.02316 0.07010 46 1PY 0.00216 0.00497 0.01658 0.00257 0.00578 47 1PZ 0.01583 0.02701 0.10664 0.00688 -0.11006 48 18 H 1S 0.00546 0.01275 0.09551 0.01286 -0.09453 49 19 H 1S 0.00671 0.06351 0.06684 -0.00485 -0.08566 50 20 H 1S 0.04423 0.02485 0.09072 -0.01052 -0.12007 51 21 O 1S 0.65861 -0.08282 -0.13514 -0.29082 -0.04335 52 1PX -0.21021 0.01937 0.01480 0.07150 0.03572 53 1PY 0.08494 -0.00945 0.00152 0.02937 0.02073 54 1PZ -0.25070 0.02722 0.01080 0.02787 0.00947 55 22 O 1S 0.06424 0.65822 -0.25113 0.08498 -0.02937 56 1PX -0.00236 -0.03720 0.01160 -0.00307 0.00313 57 1PY -0.00238 -0.01411 0.01226 -0.01767 0.04678 58 1PZ -0.03435 -0.33907 0.05134 -0.00635 -0.00972 6 7 8 9 10 O O O O O Eigenvalues -- -0.98997 -0.95062 -0.92423 -0.89102 -0.80327 1 1 C 1S 0.27414 -0.14134 0.40592 0.13850 -0.13067 2 1PX -0.03551 -0.00156 -0.06222 0.03936 0.11545 3 1PY 0.00552 -0.06289 0.08794 0.08942 0.21857 4 1PZ -0.05771 -0.03680 0.08275 0.17773 0.17325 5 2 C 1S -0.31436 -0.00413 -0.19715 0.33737 -0.02152 6 1PX -0.17327 -0.00705 0.01759 0.09475 -0.11038 7 1PY -0.06394 -0.01012 0.05009 0.00155 -0.00330 8 1PZ 0.00391 -0.03683 0.12323 0.11616 -0.18290 9 3 C 1S -0.32435 -0.03063 0.04620 0.14086 -0.20338 10 1PX 0.19667 0.01200 0.03297 -0.18514 0.07461 11 1PY 0.01621 -0.01240 0.09484 -0.13889 0.00930 12 1PZ 0.16345 0.01611 -0.03433 -0.00069 0.02976 13 4 O 1S -0.01139 -0.01944 0.14067 -0.21485 0.12712 14 1PX 0.23688 0.01083 -0.12009 0.06804 0.00793 15 1PY 0.27645 0.03805 -0.13391 0.07789 0.09617 16 1PZ -0.05679 -0.01904 0.04159 -0.00179 -0.10133 17 5 C 1S 0.08367 -0.22216 0.18646 0.14634 0.27577 18 1PX -0.04543 0.02167 -0.08125 -0.02538 -0.00715 19 1PY -0.08374 -0.09153 -0.23273 -0.15003 -0.02625 20 1PZ -0.05848 0.18959 -0.11040 -0.08417 -0.10484 21 6 O 1S -0.07460 -0.13003 -0.19607 -0.11141 -0.21588 22 1PX -0.01345 0.04000 -0.01733 -0.00366 -0.01542 23 1PY -0.02380 0.22484 -0.02364 -0.03444 -0.20742 24 1PZ -0.00125 -0.33377 -0.11101 -0.05901 0.07804 25 7 C 1S 0.41469 0.05203 -0.34202 0.37351 -0.09350 26 1PX -0.03324 0.00081 -0.03426 0.07582 -0.07209 27 1PY -0.00544 0.00858 -0.03761 0.07002 -0.02775 28 1PZ -0.02729 -0.00490 0.01161 0.00347 -0.04304 29 8 H 1S 0.17399 0.02459 -0.15671 0.18469 -0.06175 30 9 H 1S 0.16929 0.02086 -0.15391 0.17725 -0.06985 31 10 H 1S 0.19225 0.02877 -0.17164 0.19301 -0.03573 32 11 C 1S 0.00004 0.59454 0.20283 0.11018 0.12129 33 1PX -0.00899 0.00656 -0.01209 0.00170 0.01866 34 1PY -0.01241 0.05005 -0.00885 0.00062 -0.05374 35 1PZ -0.01983 -0.02629 -0.04970 -0.02679 -0.14766 36 12 H 1S -0.00412 0.29078 0.08985 0.05154 0.03717 37 13 H 1S -0.00113 0.26272 0.08885 0.05112 0.11248 38 14 H 1S 0.01783 0.26013 0.11386 0.04879 0.09473 39 15 C 1S 0.25262 0.03221 -0.00736 -0.32754 -0.26770 40 1PX -0.03546 0.03468 -0.16131 -0.03517 0.22636 41 1PY 0.01780 -0.00564 0.06153 0.03345 0.04214 42 1PZ 0.06486 -0.06062 0.14583 0.10979 -0.10302 43 16 H 1S 0.10746 0.02121 0.00832 -0.17455 -0.19448 44 17 C 1S -0.04390 0.09125 -0.33762 -0.17081 0.30989 45 1PX -0.16965 -0.01091 -0.03130 0.18319 0.12949 46 1PY -0.00139 0.00903 0.03394 -0.00509 0.02713 47 1PZ -0.04838 -0.02319 -0.01379 0.12153 -0.06896 48 18 H 1S -0.04236 0.05177 -0.15247 -0.08462 0.21745 49 19 H 1S 0.11434 -0.05426 0.19994 0.07589 -0.11226 50 20 H 1S -0.09417 -0.00878 -0.06758 0.17906 -0.05687 51 21 O 1S 0.18762 0.02656 -0.00915 -0.16004 0.20304 52 1PX 0.06731 0.00557 -0.00295 -0.07053 0.09067 53 1PY 0.01661 -0.00259 0.02347 -0.03710 -0.02039 54 1PZ 0.04366 0.00482 -0.01211 -0.01585 0.08073 55 22 O 1S -0.05669 0.29409 -0.13166 -0.13518 -0.23407 56 1PX -0.01462 0.00526 -0.03096 -0.01093 -0.01364 57 1PY -0.02367 -0.03733 -0.08269 -0.06038 -0.00967 58 1PZ -0.01340 0.04809 -0.04362 -0.04466 -0.15186 11 12 13 14 15 O O O O O Eigenvalues -- -0.77252 -0.72573 -0.66847 -0.64554 -0.63038 1 1 C 1S 0.11086 -0.18047 -0.01365 0.13972 -0.06655 2 1PX 0.02652 0.05428 0.18067 -0.27811 -0.00681 3 1PY -0.11782 -0.02848 -0.05781 -0.22617 -0.03579 4 1PZ 0.06070 -0.19483 -0.18593 -0.02321 0.12638 5 2 C 1S 0.24170 0.16384 0.03194 0.03783 0.05074 6 1PX -0.15428 0.05137 -0.27695 0.06140 -0.12322 7 1PY -0.16624 -0.08959 -0.01302 -0.04309 -0.28632 8 1PZ 0.03304 0.20812 -0.09166 -0.18789 0.05009 9 3 C 1S -0.25621 -0.01747 -0.08058 -0.05474 0.00474 10 1PX -0.02416 -0.13769 0.14005 0.06568 0.25899 11 1PY -0.10906 -0.14802 0.26472 -0.06764 -0.01288 12 1PZ 0.08343 0.08372 -0.04504 -0.18151 0.01300 13 4 O 1S 0.26976 0.13897 -0.11252 0.01585 -0.10998 14 1PX 0.06772 0.02398 -0.04237 -0.01680 0.39124 15 1PY 0.25085 0.20480 -0.17488 -0.18246 -0.04970 16 1PZ -0.19582 -0.12623 0.23566 -0.13941 0.12235 17 5 C 1S -0.14786 0.06355 -0.04356 -0.10645 0.05240 18 1PX 0.00110 0.09183 0.13505 -0.15714 -0.13677 19 1PY -0.09666 0.26046 0.10912 0.26198 0.01675 20 1PZ 0.04917 -0.01708 -0.03153 0.03088 0.08891 21 6 O 1S 0.16150 -0.15704 -0.04665 0.01409 0.02624 22 1PX 0.02496 0.00270 0.07361 -0.17211 -0.19450 23 1PY 0.18666 -0.24201 -0.09121 -0.05043 0.09836 24 1PZ -0.12023 0.23669 0.08005 0.27493 0.05624 25 7 C 1S -0.15073 -0.04972 0.01251 0.03112 -0.06837 26 1PX -0.18339 -0.13024 0.11107 0.14636 -0.05376 27 1PY -0.06177 -0.00512 -0.02393 -0.00677 -0.28920 28 1PZ -0.11020 -0.08979 0.17578 -0.05337 0.03610 29 8 H 1S -0.11728 -0.04818 0.06218 -0.03111 -0.13163 30 9 H 1S -0.14811 -0.09776 0.09888 0.08635 0.04627 31 10 H 1S -0.04984 0.01009 -0.08749 0.05747 -0.15440 32 11 C 1S -0.09313 0.13335 0.04699 0.07442 0.04562 33 1PX 0.00892 0.00563 0.03512 -0.09372 -0.19657 34 1PY 0.06024 -0.06213 -0.02386 0.02546 0.14405 35 1PZ 0.15724 -0.25257 -0.08504 -0.23433 -0.03926 36 12 H 1S -0.02232 0.04694 0.01417 0.07534 0.12510 37 13 H 1S -0.07861 0.12477 0.05060 0.02770 -0.13741 38 14 H 1S -0.11336 0.15201 0.03018 0.14312 0.08682 39 15 C 1S -0.17371 0.19193 -0.08541 -0.08035 -0.00916 40 1PX 0.03682 -0.13292 0.18213 -0.18138 0.07390 41 1PY -0.03041 -0.02393 0.05533 -0.01680 -0.11761 42 1PZ 0.16998 -0.05274 0.27431 0.16879 -0.10114 43 16 H 1S -0.15237 0.17671 -0.24331 -0.01117 0.01813 44 17 C 1S -0.06220 -0.22608 -0.10685 0.03517 0.03118 45 1PX 0.08639 -0.14144 -0.08556 0.28157 -0.09251 46 1PY -0.07153 -0.02679 -0.00645 -0.03608 -0.15355 47 1PZ 0.18990 0.10631 0.35570 0.00428 0.02404 48 18 H 1S -0.10151 -0.20545 -0.27430 0.10965 -0.04326 49 19 H 1S 0.09634 -0.16092 -0.12891 0.25005 0.02907 50 20 H 1S 0.21871 0.17834 0.01685 -0.03099 0.19845 51 21 O 1S 0.22489 0.00465 0.07645 0.14574 -0.23732 52 1PX 0.06385 -0.08585 0.16856 0.19893 -0.01953 53 1PY -0.10213 -0.09915 0.17901 -0.10421 0.08141 54 1PZ 0.14919 0.06149 0.03368 0.00713 -0.27587 55 22 O 1S 0.11504 -0.07426 0.06464 0.05128 -0.14044 56 1PX 0.00664 0.05131 0.10747 -0.12373 -0.13644 57 1PY -0.05651 0.15792 0.08875 0.20019 -0.00086 58 1PZ 0.09860 -0.08377 0.04689 0.09095 -0.14355 16 17 18 19 20 O O O O O Eigenvalues -- -0.61671 -0.61509 -0.60670 -0.58696 -0.55258 1 1 C 1S 0.11189 0.08774 0.07101 0.00150 0.04046 2 1PX -0.01286 -0.13092 -0.00273 0.07753 0.01553 3 1PY 0.02208 -0.22780 -0.12674 0.03515 -0.09002 4 1PZ -0.14152 0.11291 -0.01140 -0.13685 0.21862 5 2 C 1S -0.10912 -0.02384 -0.07106 -0.09999 -0.08164 6 1PX 0.02897 -0.04947 0.00872 0.04132 -0.06964 7 1PY 0.09802 -0.01094 -0.00552 0.23692 -0.17118 8 1PZ -0.04849 0.03010 -0.02669 -0.09809 0.34960 9 3 C 1S 0.10255 0.01546 0.03849 0.07806 0.00707 10 1PX 0.04784 -0.09483 0.15452 -0.06459 -0.00349 11 1PY -0.09866 0.18459 -0.14306 -0.07832 0.06365 12 1PZ 0.15503 0.22833 -0.06679 0.02176 0.03405 13 4 O 1S -0.03442 -0.03482 -0.01763 0.05493 0.09973 14 1PX 0.19734 -0.13054 0.19468 -0.09078 -0.22246 15 1PY 0.20615 0.27898 -0.10245 0.01870 -0.17386 16 1PZ -0.01692 0.28544 -0.18419 -0.16607 -0.13318 17 5 C 1S -0.10148 -0.04464 0.00420 0.02981 -0.05550 18 1PX -0.05027 0.04217 0.28210 -0.09224 -0.06812 19 1PY 0.08221 0.10809 0.00385 0.00480 0.02221 20 1PZ -0.15131 0.10452 0.04886 0.14899 -0.05561 21 6 O 1S -0.04856 0.07415 0.02310 0.08825 0.04556 22 1PX -0.09187 0.10839 0.43647 -0.14759 -0.03387 23 1PY -0.18005 0.10658 0.02778 0.30505 -0.02990 24 1PZ -0.00910 0.24448 0.09483 0.16796 0.12125 25 7 C 1S -0.04638 -0.01978 -0.01752 0.01530 0.01712 26 1PX -0.19576 -0.23278 0.07518 0.00967 0.23934 27 1PY -0.07419 0.13459 -0.15252 0.13009 0.11073 28 1PZ -0.09698 0.21309 -0.18528 -0.19636 -0.15431 29 8 H 1S -0.07509 0.18077 -0.17181 -0.03452 -0.05569 30 9 H 1S -0.11671 -0.14734 0.05779 -0.06998 0.07194 31 10 H 1S -0.01034 -0.11117 0.05830 0.16923 0.16828 32 11 C 1S -0.00779 0.04244 0.02517 0.00020 0.01014 33 1PX -0.07402 0.15341 0.40488 -0.11725 0.05229 34 1PY -0.18854 0.15021 0.07120 0.33717 -0.05284 35 1PZ -0.05517 -0.13933 -0.02258 -0.04415 -0.11185 36 12 H 1S -0.12096 0.12789 0.04913 0.23875 -0.02421 37 13 H 1S 0.00937 0.11351 0.22797 -0.12268 0.08143 38 14 H 1S 0.10485 -0.06254 -0.21156 -0.02511 0.02233 39 15 C 1S -0.09144 -0.06736 -0.01531 0.02644 -0.03825 40 1PX 0.14543 0.00777 0.00722 0.20924 0.37141 41 1PY 0.15980 -0.07794 -0.02804 0.09985 -0.05048 42 1PZ 0.22377 0.04118 0.09675 0.15112 -0.10047 43 16 H 1S -0.23896 -0.04126 -0.04660 -0.17777 -0.17545 44 17 C 1S 0.06422 0.08570 0.00740 -0.00968 0.01917 45 1PX 0.02891 0.07030 0.03082 -0.15126 -0.36927 46 1PY 0.09103 -0.02752 -0.00344 0.08794 -0.02262 47 1PZ -0.03830 -0.10872 -0.04027 0.15545 -0.20400 48 18 H 1S 0.06977 0.12720 0.04273 -0.14560 0.00621 49 19 H 1S 0.00041 0.21968 0.07435 -0.10161 0.13835 50 20 H 1S -0.12963 0.02116 -0.04050 -0.22519 0.20974 51 21 O 1S -0.27325 -0.08757 -0.12491 -0.03483 -0.01557 52 1PX -0.27721 -0.20223 -0.00426 -0.13376 -0.07941 53 1PY 0.03022 0.20797 -0.08218 -0.07082 0.03416 54 1PZ -0.22717 0.09464 -0.24677 -0.03651 0.03676 55 22 O 1S 0.26423 -0.11001 -0.09451 -0.17075 0.08868 56 1PX 0.00499 0.01205 0.23221 -0.12135 -0.06205 57 1PY 0.09115 0.08122 0.00218 0.02509 0.01396 58 1PZ 0.31852 -0.09989 -0.13309 -0.22248 0.18562 21 22 23 24 25 O O O O O Eigenvalues -- -0.54160 -0.53382 -0.53031 -0.52013 -0.51096 1 1 C 1S 0.08012 0.03133 -0.05728 0.01562 -0.01562 2 1PX 0.08716 0.04231 -0.05860 0.10583 -0.07923 3 1PY 0.02105 0.23868 0.01075 0.22407 -0.07243 4 1PZ -0.08099 -0.05734 0.04837 0.06723 0.39479 5 2 C 1S 0.00544 0.02139 0.06798 0.04508 0.01267 6 1PX 0.05694 0.11819 -0.04887 -0.13205 0.06460 7 1PY 0.10297 0.03024 0.12291 -0.09202 0.27050 8 1PZ 0.20179 0.10747 -0.12347 -0.09666 -0.19061 9 3 C 1S -0.01642 -0.01093 0.00880 -0.01223 0.04748 10 1PX -0.20337 -0.06850 -0.14387 0.13521 -0.09630 11 1PY 0.07059 -0.13415 0.20272 0.12431 -0.08644 12 1PZ 0.07950 -0.09090 0.18291 0.02937 -0.06238 13 4 O 1S -0.02067 -0.01466 -0.05152 -0.01945 -0.04766 14 1PX 0.15623 0.11396 0.09481 -0.06756 0.12877 15 1PY -0.02768 0.03704 0.02134 -0.02805 0.05947 16 1PZ 0.03321 0.06826 0.00804 -0.01212 0.05006 17 5 C 1S -0.00907 0.02467 -0.00466 0.06736 -0.03459 18 1PX 0.23389 -0.24013 -0.20813 0.03231 0.10301 19 1PY -0.04166 -0.01917 0.03581 -0.08436 -0.06333 20 1PZ -0.05584 -0.12454 0.03630 -0.25243 -0.07743 21 6 O 1S 0.04563 0.03693 -0.01418 0.01653 0.07808 22 1PX 0.00081 0.01156 -0.01246 -0.00345 0.04914 23 1PY 0.08342 0.06776 -0.02000 -0.03391 -0.01708 24 1PZ 0.13125 0.16349 -0.04397 0.16326 0.15825 25 7 C 1S 0.00430 0.00490 -0.00699 -0.01314 0.00692 26 1PX 0.14079 -0.03849 0.15634 -0.03924 -0.08489 27 1PY -0.32951 -0.17802 -0.27113 0.20119 -0.09749 28 1PZ -0.01424 0.28009 -0.27500 -0.22021 0.03921 29 8 H 1S -0.17603 0.07469 -0.29730 -0.02511 -0.00857 30 9 H 1S 0.20313 0.09995 0.14274 -0.14635 -0.00176 31 10 H 1S -0.09069 -0.24273 0.09482 0.20492 -0.06729 32 11 C 1S -0.00924 -0.00599 0.00681 -0.01035 0.01078 33 1PX -0.25741 0.32376 0.22403 0.01061 -0.08136 34 1PY 0.17407 0.23167 -0.07990 0.35113 -0.04040 35 1PZ -0.08351 -0.07108 0.03344 -0.09269 -0.15254 36 12 H 1S 0.13708 0.16041 -0.06576 0.26042 -0.00788 37 13 H 1S -0.18923 0.16004 0.15459 -0.06346 -0.01135 38 14 H 1S 0.11851 -0.23072 -0.10995 -0.09470 0.11540 39 15 C 1S -0.01044 0.03685 0.00705 -0.00274 -0.00839 40 1PX -0.03225 0.06202 -0.08672 -0.20581 0.14428 41 1PY 0.10535 0.13189 -0.03007 -0.06162 -0.15466 42 1PZ 0.07151 -0.02559 -0.07780 -0.12276 -0.29265 43 16 H 1S -0.03819 -0.03262 0.09423 0.18557 0.07784 44 17 C 1S 0.01023 -0.02091 -0.00063 -0.00758 0.01349 45 1PX 0.06339 -0.08983 0.05658 0.15669 -0.20453 46 1PY 0.11504 0.08917 0.02042 -0.07648 -0.01810 47 1PZ -0.23931 -0.07110 0.17316 0.06215 0.27313 48 18 H 1S 0.18648 0.00576 -0.08752 0.00911 -0.25894 49 19 H 1S -0.03842 -0.11477 0.01380 -0.10015 0.22539 50 20 H 1S 0.02835 0.01588 -0.07872 0.05110 -0.23543 51 21 O 1S 0.08898 0.07530 0.00165 -0.06068 0.05784 52 1PX -0.05523 0.12983 -0.19568 0.00242 0.04206 53 1PY 0.07742 -0.21507 0.34804 0.21130 -0.15099 54 1PZ 0.32683 0.04881 0.27430 -0.12276 0.04987 55 22 O 1S 0.03966 0.13128 -0.01436 0.19749 0.07354 56 1PX 0.34560 -0.29179 -0.31664 0.13872 0.18826 57 1PY -0.02779 0.04311 0.04055 -0.06004 -0.13193 58 1PZ 0.03777 0.25267 0.00884 0.34030 0.17794 26 27 28 29 30 O O O O O Eigenvalues -- -0.48933 -0.48466 -0.42896 -0.42256 -0.41412 1 1 C 1S 0.00442 0.01522 0.02292 -0.01359 0.03037 2 1PX 0.09289 -0.03982 -0.05859 0.04530 -0.00996 3 1PY 0.11925 -0.05265 0.03624 -0.05757 0.10436 4 1PZ -0.05982 -0.00912 0.13036 -0.05774 0.03686 5 2 C 1S 0.05019 0.03546 0.13115 -0.04092 -0.01119 6 1PX -0.04749 0.12736 -0.05088 0.01993 -0.06974 7 1PY 0.00075 0.05436 0.18614 -0.02639 -0.05257 8 1PZ 0.06276 0.14961 0.12848 -0.02078 -0.03365 9 3 C 1S -0.00400 0.09476 -0.01401 0.01224 -0.02607 10 1PX 0.05825 -0.06734 0.02573 -0.02512 0.02265 11 1PY 0.04672 0.10008 -0.00843 0.00954 0.01473 12 1PZ -0.04315 -0.20757 0.01179 0.00534 0.02526 13 4 O 1S -0.05704 -0.22099 0.01570 -0.00672 0.01900 14 1PX 0.05078 0.30204 -0.18762 -0.36344 -0.12238 15 1PY 0.00043 -0.06550 0.27586 0.39288 0.07472 16 1PZ 0.05103 0.34139 -0.12265 0.45787 0.19555 17 5 C 1S -0.08055 -0.00054 -0.02277 0.00874 0.00555 18 1PX -0.03442 -0.01115 0.01704 -0.00068 0.00018 19 1PY -0.19444 0.07155 0.05509 -0.01225 -0.01151 20 1PZ 0.10596 0.01194 0.01861 -0.00581 -0.01048 21 6 O 1S 0.25519 -0.06164 -0.03407 0.00576 0.00174 22 1PX 0.03417 0.02452 -0.05604 -0.21463 0.69859 23 1PY 0.36998 -0.06952 0.10128 -0.04729 0.03743 24 1PZ 0.33454 -0.08903 -0.05215 0.00202 0.02675 25 7 C 1S -0.00723 0.00109 -0.01638 0.00171 0.00121 26 1PX -0.07645 -0.29589 0.03848 0.15464 0.07448 27 1PY 0.04566 0.10884 -0.08156 -0.17210 -0.02196 28 1PZ -0.08166 -0.33080 0.01335 -0.18627 -0.06685 29 8 H 1S -0.01511 -0.08797 -0.05072 -0.25615 -0.07621 30 9 H 1S -0.07970 -0.28994 0.09006 0.16147 0.04383 31 10 H 1S 0.06188 0.23518 -0.04275 0.09071 0.04855 32 11 C 1S -0.01927 0.01091 -0.02209 0.00120 -0.01046 33 1PX 0.02000 0.02493 -0.02121 0.05593 -0.26150 34 1PY -0.33502 0.03887 0.00824 0.01173 0.00592 35 1PZ -0.28515 0.07577 0.07644 -0.01504 0.00342 36 12 H 1S -0.23877 0.02804 -0.01065 0.00851 0.01191 37 13 H 1S 0.16880 -0.02283 -0.01358 0.05781 -0.21967 38 14 H 1S 0.21693 -0.05129 -0.01604 -0.05124 0.19792 39 15 C 1S 0.00687 0.00983 -0.00856 0.00136 -0.01504 40 1PX -0.09550 0.10333 -0.01059 -0.00404 -0.02512 41 1PY 0.16020 0.03925 0.24821 -0.13400 0.08004 42 1PZ -0.00486 0.01341 -0.19085 0.09292 -0.05405 43 16 H 1S 0.03382 -0.07393 0.04412 -0.01414 0.01882 44 17 C 1S -0.03580 -0.00753 -0.01335 0.00579 0.01475 45 1PX 0.07453 -0.10761 -0.04275 0.02625 0.02367 46 1PY 0.13402 0.04772 0.34630 -0.13473 0.01482 47 1PZ -0.02795 -0.11823 0.02877 -0.03666 0.02323 48 18 H 1S 0.04416 0.03101 -0.01504 0.02531 -0.00297 49 19 H 1S -0.11235 0.04642 0.09759 -0.03832 -0.00294 50 20 H 1S 0.06342 0.03467 0.03873 -0.02236 0.02205 51 21 O 1S 0.00793 0.14967 -0.02007 0.00429 -0.01054 52 1PX 0.13971 0.34637 0.37326 0.14434 -0.07104 53 1PY 0.08191 -0.00082 0.30643 -0.30648 -0.21483 54 1PZ -0.06938 0.14832 -0.33700 -0.20253 -0.03524 55 22 O 1S -0.04103 -0.01144 -0.00941 0.00191 0.00580 56 1PX -0.07790 -0.03967 0.10766 0.06917 -0.35176 57 1PY -0.32578 0.13095 0.36688 -0.18532 0.23874 58 1PZ -0.00702 -0.03439 -0.03891 -0.00607 0.06022 31 32 33 34 35 O O O V V Eigenvalues -- -0.40700 -0.38660 -0.38447 -0.06005 -0.01146 1 1 C 1S 0.06385 0.01171 -0.12483 0.08556 -0.08108 2 1PX -0.00342 -0.38643 -0.38132 0.48902 -0.14769 3 1PY 0.18616 0.33402 -0.01789 -0.30152 0.05154 4 1PZ 0.09785 -0.11492 -0.05629 0.16943 -0.03029 5 2 C 1S -0.02811 -0.02861 0.03961 -0.09608 -0.02128 6 1PX -0.18484 0.41687 -0.10213 0.33943 0.12782 7 1PY -0.09140 -0.37782 -0.12870 -0.35417 -0.09442 8 1PZ -0.05720 -0.21925 -0.03233 -0.26257 -0.01685 9 3 C 1S -0.04950 0.03906 -0.06312 0.01579 -0.05308 10 1PX 0.07010 -0.04846 0.07681 0.12301 0.13207 11 1PY 0.03917 -0.02703 0.03819 -0.16020 -0.09599 12 1PZ 0.02093 -0.02297 0.03047 -0.15978 -0.09338 13 4 O 1S -0.00240 0.00343 0.01159 -0.00586 0.00272 14 1PX 0.04875 -0.07823 -0.00768 -0.07273 -0.03514 15 1PY -0.14970 0.10728 -0.05870 0.07937 0.02950 16 1PZ 0.21358 -0.00201 0.11165 0.07664 0.06746 17 5 C 1S 0.00910 0.03134 -0.05976 -0.00805 0.12028 18 1PX -0.01017 -0.02084 0.01713 0.15211 -0.22315 19 1PY -0.02305 -0.04663 0.09218 -0.05636 -0.00716 20 1PZ -0.00747 -0.02368 0.05260 0.00260 -0.05167 21 6 O 1S 0.00419 0.01266 -0.02353 0.01858 -0.02252 22 1PX -0.23769 0.08515 -0.00309 -0.08349 0.10118 23 1PY 0.28904 0.14026 -0.23140 -0.04664 0.07257 24 1PZ -0.00332 0.02721 -0.02673 -0.00755 0.01935 25 7 C 1S 0.00806 -0.00388 -0.00109 0.00465 -0.00014 26 1PX 0.02696 0.01653 0.03211 -0.00603 0.00378 27 1PY 0.04006 -0.02996 0.02741 -0.01323 0.00133 28 1PZ -0.04831 -0.01150 -0.02519 -0.00580 -0.00146 29 8 H 1S -0.01574 -0.02961 -0.01249 -0.02308 -0.01431 30 9 H 1S -0.03125 0.03179 -0.00787 0.01455 0.00446 31 10 H 1S 0.05811 -0.00201 0.03299 0.00633 0.00876 32 11 C 1S -0.00051 -0.00429 -0.01841 -0.01418 0.01217 33 1PX 0.11224 0.00549 0.01337 -0.00005 -0.03622 34 1PY -0.10959 -0.03950 0.12418 0.01507 -0.01363 35 1PZ 0.02709 -0.00749 0.02401 -0.01571 0.03393 36 12 H 1S -0.10123 -0.03621 0.09917 0.01386 -0.01416 37 13 H 1S 0.11427 0.00697 -0.03933 0.01047 -0.00666 38 14 H 1S -0.03400 0.03059 -0.06281 -0.01536 0.01732 39 15 C 1S -0.02910 0.04568 0.01096 0.05365 0.00862 40 1PX -0.06539 0.13105 -0.01782 0.00792 0.06435 41 1PY 0.13076 0.13777 0.48384 0.22776 -0.56522 42 1PZ -0.12567 0.01363 -0.13549 -0.06705 0.19529 43 16 H 1S 0.06336 -0.11858 -0.03420 0.04808 0.01641 44 17 C 1S 0.01174 0.03739 0.03235 -0.06516 0.00297 45 1PX 0.04146 -0.11683 -0.01992 0.02994 -0.01518 46 1PY 0.08252 -0.30367 0.37677 0.23119 0.62213 47 1PZ 0.07024 0.04502 0.11543 0.00022 0.07709 48 18 H 1S -0.02018 -0.11079 -0.04905 -0.03978 0.01983 49 19 H 1S 0.00276 0.00873 0.13684 0.01444 -0.07028 50 20 H 1S 0.05000 0.01966 0.12481 -0.00573 0.09590 51 21 O 1S -0.01345 0.01233 -0.01880 -0.00303 -0.00624 52 1PX -0.28920 0.06451 -0.13710 -0.09399 -0.07437 53 1PY -0.38109 0.24178 -0.14507 0.13434 0.07168 54 1PZ 0.11724 0.07928 0.02584 0.15171 0.07392 55 22 O 1S 0.00275 0.00811 -0.01981 -0.00593 0.00811 56 1PX 0.28749 0.22089 0.03864 -0.12896 0.15170 57 1PY 0.48951 0.07177 -0.42396 0.06105 -0.01376 58 1PZ -0.04196 -0.02901 -0.04508 0.02224 0.02933 36 37 38 39 40 V V V V V Eigenvalues -- 0.02794 0.03490 0.03830 0.04092 0.09081 1 1 C 1S -0.08788 0.03970 -0.06262 -0.04581 0.32725 2 1PX -0.17239 0.20913 0.04868 0.06007 0.13820 3 1PY -0.00198 -0.09643 -0.14007 -0.14640 0.46358 4 1PZ -0.06821 0.09716 0.00134 -0.01886 0.10399 5 2 C 1S -0.00642 -0.02592 -0.14155 0.12128 -0.01314 6 1PX 0.18066 0.25084 -0.14358 0.11611 0.05855 7 1PY -0.08796 -0.15546 -0.16183 0.14113 -0.04022 8 1PZ -0.03854 -0.09171 -0.09430 0.06790 -0.00999 9 3 C 1S -0.08550 -0.06681 0.26678 -0.22011 -0.01152 10 1PX -0.14340 -0.30033 -0.12707 0.08216 -0.00435 11 1PY 0.20070 0.30465 0.26266 -0.22175 0.02632 12 1PZ 0.27282 0.44518 -0.06898 0.07715 0.02474 13 4 O 1S 0.03759 0.06215 -0.17475 0.15499 -0.00283 14 1PX 0.10806 0.17161 -0.17980 0.16980 -0.00209 15 1PY -0.08725 -0.12438 0.00949 -0.01154 -0.01122 16 1PZ -0.01564 -0.03605 -0.27493 0.23328 -0.00534 17 5 C 1S 0.15978 -0.05539 0.23747 0.24377 -0.43369 18 1PX 0.60700 -0.38278 -0.07586 -0.08972 0.17179 19 1PY -0.10960 0.00647 0.19405 0.24228 0.29748 20 1PZ -0.15440 0.08327 -0.08978 -0.08782 0.21752 21 6 O 1S -0.03260 0.03601 -0.16638 -0.18995 -0.08112 22 1PX -0.19554 0.11416 0.04325 0.04338 -0.05479 23 1PY 0.14885 -0.09369 0.22535 0.24846 -0.13259 24 1PZ 0.02497 -0.02931 0.19267 0.22639 0.23604 25 7 C 1S -0.02899 -0.04625 0.12656 -0.11408 0.00326 26 1PX 0.06588 0.10569 -0.29726 0.26584 -0.00762 27 1PY 0.05056 0.08129 -0.23624 0.21007 -0.00759 28 1PZ 0.00782 0.01240 -0.04203 0.03691 -0.00154 29 8 H 1S 0.02064 0.03355 0.01638 -0.01144 0.00236 30 9 H 1S -0.02070 -0.03024 0.01811 -0.01679 -0.00189 31 10 H 1S 0.00354 0.00202 -0.03987 0.03350 0.00106 32 11 C 1S 0.01400 -0.01001 0.10140 0.14968 0.12184 33 1PX -0.01293 0.01874 -0.04236 0.00113 -0.03775 34 1PY -0.01455 0.00771 -0.05897 -0.08818 -0.08067 35 1PZ 0.03591 -0.05543 0.35578 0.39822 0.31705 36 12 H 1S -0.02497 0.01495 -0.02568 -0.03103 0.06064 37 13 H 1S 0.04207 -0.03462 0.02072 -0.01106 0.00639 38 14 H 1S -0.02456 0.01171 0.02505 0.02218 -0.03780 39 15 C 1S 0.00875 0.04876 0.00130 0.01496 -0.05685 40 1PX 0.02421 0.02448 -0.01896 0.00354 0.06909 41 1PY -0.14074 0.04050 0.06170 0.11429 -0.15300 42 1PZ 0.04050 0.02255 -0.00286 -0.03916 -0.01736 43 16 H 1S -0.01709 0.02943 -0.00246 -0.01110 0.09361 44 17 C 1S 0.03372 0.00707 -0.01686 -0.00120 -0.00967 45 1PX 0.00940 0.05945 -0.00263 0.02091 0.02091 46 1PY 0.16404 0.09811 0.01692 -0.11933 0.07378 47 1PZ 0.05212 0.04444 -0.00273 -0.01762 0.01473 48 18 H 1S -0.01887 -0.02035 -0.00037 -0.00425 -0.00182 49 19 H 1S 0.05983 -0.05169 0.02107 0.04597 0.02802 50 20 H 1S 0.02979 -0.01888 0.06252 -0.07492 0.00583 51 21 O 1S -0.00882 -0.01230 0.02316 -0.01922 -0.00175 52 1PX 0.10220 0.19604 0.04058 -0.02152 0.00590 53 1PY -0.11446 -0.17799 -0.14139 0.11635 -0.01150 54 1PZ -0.14739 -0.22892 0.00849 -0.01729 -0.00873 55 22 O 1S 0.00776 -0.00656 -0.00878 -0.01077 -0.02054 56 1PX -0.36306 0.21861 0.05047 0.06105 -0.07440 57 1PY 0.05885 -0.00234 -0.11116 -0.13625 -0.11971 58 1PZ 0.09097 -0.03356 0.13815 0.14633 -0.09085 41 42 43 44 45 V V V V V Eigenvalues -- 0.10215 0.11950 0.12168 0.12477 0.14235 1 1 C 1S -0.04141 -0.21215 -0.12158 -0.01458 -0.07700 2 1PX -0.03509 -0.07199 -0.02652 0.01431 0.12518 3 1PY 0.03583 0.04679 0.02274 0.00476 0.16585 4 1PZ 0.09412 0.41185 0.19164 -0.04653 0.26344 5 2 C 1S -0.22404 -0.00356 -0.07729 -0.32051 -0.00259 6 1PX -0.38219 0.02386 0.21601 0.02583 0.08239 7 1PY -0.24083 0.01329 0.11756 -0.08172 0.01312 8 1PZ -0.07031 0.06267 0.25221 0.40247 0.04665 9 3 C 1S 0.46097 -0.19241 0.18852 0.01154 -0.02572 10 1PX -0.22972 -0.10057 0.37801 -0.04037 0.04431 11 1PY -0.28776 -0.15039 0.34190 -0.27684 0.04142 12 1PZ 0.08562 0.03983 -0.09493 0.15887 -0.00306 13 4 O 1S 0.10260 0.00310 -0.04741 0.02391 -0.00870 14 1PX 0.20732 -0.13539 0.12623 -0.13875 -0.01052 15 1PY 0.14656 -0.20437 0.30451 -0.18978 0.00221 16 1PZ 0.04227 0.08446 -0.16902 0.08369 -0.01253 17 5 C 1S -0.00183 0.02582 0.02008 0.01348 -0.03286 18 1PX 0.04043 0.04354 0.01214 -0.00093 0.03838 19 1PY -0.00412 -0.14917 -0.08549 0.03210 0.49906 20 1PZ 0.02912 0.24831 0.13176 -0.04490 -0.29878 21 6 O 1S -0.00104 0.02188 0.01384 -0.00238 -0.06311 22 1PX -0.01274 -0.02900 -0.01167 0.00440 0.03375 23 1PY -0.00863 -0.12534 -0.06678 0.03279 0.26114 24 1PZ 0.01360 0.11261 0.05451 -0.03907 -0.30157 25 7 C 1S -0.11728 0.07396 -0.08377 0.05486 0.00349 26 1PX 0.24235 -0.16550 0.18137 -0.15487 -0.00806 27 1PY 0.20716 -0.15503 0.18476 -0.13925 -0.00575 28 1PZ 0.02681 -0.00134 -0.00831 0.00474 -0.00246 29 8 H 1S -0.00431 0.00959 -0.01693 0.01014 0.00052 30 9 H 1S 0.01732 -0.02522 0.04484 -0.01328 0.00097 31 10 H 1S -0.02777 0.07259 -0.11096 0.08351 -0.00255 32 11 C 1S 0.01682 0.04392 0.01270 -0.01540 -0.08154 33 1PX 0.00843 -0.01452 -0.01622 0.00675 0.03789 34 1PY -0.01096 -0.04569 -0.01797 0.01527 0.15973 35 1PZ 0.01287 0.11774 0.05897 -0.04010 -0.26064 36 12 H 1S 0.00266 0.05354 0.02851 -0.01562 -0.19060 37 13 H 1S -0.01102 0.00394 0.01413 -0.00148 0.00067 38 14 H 1S -0.00650 -0.01854 -0.00726 0.00682 0.05765 39 15 C 1S -0.05999 0.14609 0.15917 0.08196 0.00424 40 1PX -0.14627 -0.23908 0.03982 0.25387 -0.13953 41 1PY 0.00478 0.12883 0.08232 0.02105 0.06250 42 1PZ 0.12832 0.43916 0.17588 -0.08746 0.27512 43 16 H 1S 0.02507 -0.01528 0.03441 0.11199 0.07992 44 17 C 1S 0.08658 0.11793 0.10789 0.12440 0.09510 45 1PX -0.10736 -0.18881 0.16432 0.45022 -0.15048 46 1PY 0.07858 -0.04337 -0.07541 -0.04543 -0.01941 47 1PZ 0.04078 0.06367 0.21764 0.38629 0.06345 48 18 H 1S 0.03355 0.08290 0.03015 0.00269 0.06269 49 19 H 1S -0.04292 -0.13350 -0.03073 0.07337 0.10960 50 20 H 1S -0.07309 -0.03551 0.08650 -0.06482 0.00029 51 21 O 1S -0.06138 0.03039 -0.06573 -0.05396 -0.00256 52 1PX 0.25472 -0.04102 0.01027 0.12007 -0.01225 53 1PY 0.04907 0.07796 -0.15896 0.06663 -0.01352 54 1PZ 0.15882 -0.09865 0.19015 0.06069 0.00279 55 22 O 1S -0.01167 -0.08801 -0.04708 0.01204 0.08765 56 1PX -0.01441 0.01228 0.01115 -0.00456 -0.03621 57 1PY 0.00572 0.07473 0.04244 -0.01044 -0.16328 58 1PZ 0.02532 0.18114 0.09776 -0.01869 -0.16642 46 47 48 49 50 V V V V V Eigenvalues -- 0.16173 0.16817 0.17195 0.17768 0.17939 1 1 C 1S 0.14580 -0.05272 0.16003 -0.13493 -0.30542 2 1PX -0.02550 0.05160 0.04913 0.04003 0.27552 3 1PY -0.15967 0.11626 0.05017 0.06062 0.18754 4 1PZ -0.10280 -0.01415 -0.13970 0.10380 -0.27736 5 2 C 1S -0.00506 0.25920 -0.15374 -0.25585 -0.00556 6 1PX 0.17285 -0.02418 0.05444 -0.00973 0.03287 7 1PY 0.08685 0.02646 0.09043 0.32560 -0.03488 8 1PZ 0.07550 -0.15213 -0.01492 -0.28590 0.04954 9 3 C 1S 0.06923 0.15297 -0.02772 0.03898 -0.01466 10 1PX 0.28904 0.34777 -0.05461 -0.01343 -0.00709 11 1PY -0.04606 -0.09340 -0.01116 -0.12107 0.02194 12 1PZ 0.27113 0.39760 -0.04656 0.09742 -0.02826 13 4 O 1S 0.00417 0.01771 0.00187 0.02580 -0.00521 14 1PX -0.11173 -0.12075 0.01324 -0.00035 -0.00424 15 1PY -0.08373 -0.09748 0.00372 -0.02900 0.00484 16 1PZ -0.01859 -0.01429 0.00876 0.02848 -0.00611 17 5 C 1S -0.09193 0.10768 0.24988 -0.07315 0.04270 18 1PX -0.04498 0.02976 0.06464 -0.01482 -0.05874 19 1PY -0.09994 0.08450 0.17462 -0.01146 -0.07678 20 1PZ -0.17804 0.21840 0.46839 -0.12267 0.05829 21 6 O 1S -0.00507 0.00791 0.01614 -0.00504 0.02345 22 1PX 0.00453 0.00197 -0.00560 -0.00028 0.02001 23 1PY -0.02112 0.00382 0.00858 0.01623 0.00948 24 1PZ 0.09763 -0.08974 -0.18381 0.02997 0.00417 25 7 C 1S -0.00229 -0.02821 0.00517 -0.01685 0.01003 26 1PX -0.09295 -0.09923 0.01126 0.00362 -0.00498 27 1PY -0.08827 -0.10529 0.00765 -0.03002 0.00841 28 1PZ 0.02411 0.05786 -0.00503 0.05265 -0.01968 29 8 H 1S 0.01473 0.01570 -0.00123 -0.00693 0.00176 30 9 H 1S 0.00604 0.00703 -0.00523 -0.02509 0.00777 31 10 H 1S 0.08549 0.14303 -0.01227 0.07819 -0.02767 32 11 C 1S 0.00684 -0.01644 -0.00135 0.01853 0.02377 33 1PX -0.01653 -0.01412 0.03137 0.02077 -0.07404 34 1PY -0.05162 0.07966 0.18051 -0.11050 -0.28907 35 1PZ 0.08147 -0.06193 -0.13087 -0.00436 -0.08393 36 12 H 1S 0.06309 -0.08283 -0.20506 0.10070 0.26683 37 13 H 1S 0.01185 0.03430 0.00847 -0.07115 -0.08646 38 14 H 1S -0.00838 0.01395 0.06174 -0.05017 -0.24043 39 15 C 1S -0.35467 0.16566 -0.22809 0.23979 -0.16162 40 1PX -0.29721 0.05650 -0.04160 0.02235 -0.09409 41 1PY 0.00882 -0.04414 -0.01299 0.00359 0.00161 42 1PZ -0.04597 -0.03534 -0.04043 0.06406 0.09166 43 16 H 1S 0.05213 -0.13486 0.13290 -0.13760 0.11056 44 17 C 1S 0.38221 -0.27951 0.25621 0.00575 0.09889 45 1PX -0.26325 -0.02041 -0.00452 0.19605 -0.13057 46 1PY -0.00598 0.00952 0.00992 -0.02825 0.00184 47 1PZ 0.02660 -0.11349 -0.07936 -0.21904 0.03824 48 18 H 1S -0.17796 0.14886 -0.28240 -0.27269 0.01669 49 19 H 1S -0.16567 0.14248 -0.00619 0.09060 0.60904 50 20 H 1S 0.05043 -0.11849 0.21060 0.59171 -0.04596 51 21 O 1S -0.13875 -0.19208 0.02427 -0.03452 0.01133 52 1PX 0.15784 0.23430 -0.02585 0.06747 -0.01809 53 1PY -0.06961 -0.09577 0.02174 0.01778 0.00085 54 1PZ 0.19364 0.26741 -0.03637 0.03899 -0.01497 55 22 O 1S 0.07503 -0.08732 -0.18664 0.04732 -0.02229 56 1PX -0.01071 0.02013 0.03695 -0.01007 0.02964 57 1PY 0.01328 -0.01125 -0.02704 0.00216 0.02876 58 1PZ -0.15884 0.18067 0.38927 -0.09967 0.04478 51 52 53 54 55 V V V V V Eigenvalues -- 0.18271 0.18628 0.18835 0.18918 0.19007 1 1 C 1S -0.15440 -0.12285 -0.00659 0.02346 -0.08259 2 1PX 0.09796 0.09805 -0.03796 0.06240 -0.06483 3 1PY 0.06993 0.04807 -0.02222 0.03110 -0.02561 4 1PZ -0.10200 -0.09110 0.00335 -0.01657 0.02055 5 2 C 1S -0.01384 -0.07479 0.01582 -0.04521 0.07436 6 1PX 0.00822 0.01311 -0.01463 0.02694 -0.03806 7 1PY 0.00362 0.02529 -0.00993 -0.01674 0.04869 8 1PZ -0.00251 -0.00218 -0.01881 0.05603 -0.10837 9 3 C 1S -0.00035 -0.01123 0.01339 -0.03503 -0.00715 10 1PX -0.00103 -0.04855 -0.03074 -0.03668 0.03769 11 1PY 0.00015 -0.00198 0.06886 -0.01611 -0.06498 12 1PZ -0.00148 -0.03826 -0.06067 0.01421 0.11024 13 4 O 1S -0.00033 0.00264 -0.00618 -0.00090 0.00868 14 1PX -0.00585 0.04551 0.06115 0.01676 -0.02025 15 1PY -0.00082 0.01937 0.04508 -0.07867 -0.09179 16 1PZ -0.00188 0.00913 -0.07517 0.00915 0.04299 17 5 C 1S -0.06974 -0.08183 0.01024 -0.00939 -0.02153 18 1PX -0.01463 -0.06264 0.00272 -0.00082 -0.01778 19 1PY -0.15163 -0.14300 -0.01222 0.02562 -0.08384 20 1PZ -0.02071 -0.04254 -0.00936 0.02250 -0.05921 21 6 O 1S 0.00400 0.00548 0.00074 -0.00116 0.00319 22 1PX -0.06638 0.04499 -0.00358 0.00222 0.01126 23 1PY -0.09797 -0.10601 0.00552 -0.00390 -0.02829 24 1PZ 0.08842 0.10106 -0.00099 -0.00270 0.04576 25 7 C 1S 0.00441 -0.02681 -0.07355 0.01068 0.00959 26 1PX -0.00689 0.07777 -0.11903 -0.35339 -0.20650 27 1PY 0.00456 -0.05578 0.08254 0.40824 0.23017 28 1PZ -0.01547 0.09778 0.58608 0.00138 -0.23048 29 8 H 1S 0.00414 -0.00161 -0.46549 -0.34939 -0.03106 30 9 H 1S 0.00901 -0.09782 0.05363 0.50338 0.33695 31 10 H 1S -0.01685 0.11292 0.51718 -0.14504 -0.27500 32 11 C 1S -0.15316 -0.05505 -0.02009 0.03741 -0.01935 33 1PX 0.47817 -0.40092 0.02951 -0.01145 -0.11238 34 1PY 0.23787 0.37714 -0.03246 0.03044 0.08462 35 1PZ 0.23703 0.16532 0.00237 -0.01092 0.05625 36 12 H 1S -0.07686 -0.33090 0.04626 -0.05517 -0.06688 37 13 H 1S -0.16531 0.57366 -0.02607 -0.00323 0.15956 38 14 H 1S 0.65541 -0.02764 0.01943 -0.02047 -0.01392 39 15 C 1S -0.03597 0.01384 -0.10674 0.14594 -0.16419 40 1PX -0.02581 -0.09375 0.14978 -0.24894 0.33571 41 1PY -0.02529 -0.01171 0.05159 -0.08336 0.11561 42 1PZ 0.04659 -0.02157 0.10051 -0.17019 0.25371 43 16 H 1S 0.01328 -0.08970 0.24581 -0.38401 0.50470 44 17 C 1S 0.01906 0.02475 -0.04396 0.08167 -0.09680 45 1PX -0.03477 -0.03501 -0.00934 -0.00065 0.02891 46 1PY 0.00894 -0.02244 -0.00783 0.01451 -0.02003 47 1PZ 0.00789 0.06054 -0.02633 0.08352 -0.18408 48 18 H 1S 0.00981 0.03277 0.01662 0.00225 -0.08264 49 19 H 1S 0.24561 0.20336 -0.02901 0.04181 -0.00309 50 20 H 1S 0.01473 0.07482 -0.00748 -0.00465 0.02442 51 21 O 1S 0.00051 0.01987 0.02174 0.00626 -0.03599 52 1PX -0.00055 -0.01777 -0.03227 -0.00968 0.04360 53 1PY 0.00057 0.01248 -0.01643 0.00937 -0.00126 54 1PZ -0.00075 -0.02801 -0.02202 -0.01979 0.03452 55 22 O 1S 0.01864 0.02856 0.00180 -0.00625 0.02320 56 1PX -0.00313 0.01275 -0.00156 0.00225 -0.00094 57 1PY 0.04445 0.03844 0.00321 -0.00668 0.02175 58 1PZ -0.05103 -0.07218 -0.00017 0.00786 -0.04459 56 57 58 V V V Eigenvalues -- 0.19492 0.20131 0.20440 1 1 C 1S 0.09331 -0.05656 0.00320 2 1PX -0.01407 0.00865 -0.00316 3 1PY -0.05140 -0.00288 0.00027 4 1PZ -0.07886 -0.03860 0.00590 5 2 C 1S -0.21973 -0.00283 0.01620 6 1PX 0.09600 0.00501 -0.00087 7 1PY 0.19480 0.01227 0.00776 8 1PZ -0.16616 -0.01214 -0.01281 9 3 C 1S -0.01973 0.01048 0.01590 10 1PX -0.03135 0.01583 0.04333 11 1PY -0.04752 0.00699 -0.03882 12 1PZ 0.03234 0.00500 0.07929 13 4 O 1S 0.01044 0.00024 0.01948 14 1PX 0.01022 -0.02933 -0.06413 15 1PY -0.01966 0.00640 -0.05831 16 1PZ 0.02907 -0.01698 -0.01123 17 5 C 1S 0.03452 -0.06227 0.00622 18 1PX 0.00503 -0.02076 0.00201 19 1PY 0.01368 -0.13680 0.01298 20 1PZ 0.04730 -0.05047 0.00398 21 6 O 1S 0.00201 0.01859 -0.00225 22 1PX -0.00249 -0.01723 0.00341 23 1PY 0.00685 -0.06499 0.00587 24 1PZ -0.02210 0.14502 -0.01439 25 7 C 1S 0.00401 0.07445 0.61053 26 1PX -0.01215 0.01685 0.13321 27 1PY 0.03261 -0.01240 0.12119 28 1PZ -0.03896 0.02263 0.08534 29 8 H 1S 0.00332 -0.04966 -0.48062 30 9 H 1S 0.03345 -0.07123 -0.43141 31 10 H 1S -0.04514 -0.02108 -0.36570 32 11 C 1S -0.03421 0.59447 -0.06966 33 1PX 0.01626 0.09551 -0.01854 34 1PY -0.03009 0.17574 -0.01241 35 1PZ -0.01037 -0.08762 0.01413 36 12 H 1S 0.04941 -0.51952 0.05342 37 13 H 1S -0.01035 -0.41792 0.06145 38 14 H 1S 0.01365 -0.25328 0.02890 39 15 C 1S -0.16856 -0.02154 0.00070 40 1PX 0.01788 0.01801 0.00631 41 1PY 0.02308 0.02423 0.00028 42 1PZ -0.09043 0.01993 0.00516 43 16 H 1S 0.09252 0.04770 0.00497 44 17 C 1S -0.24664 -0.01994 -0.00682 45 1PX -0.26309 -0.02619 -0.00070 46 1PY -0.08242 0.00657 -0.00277 47 1PZ 0.39530 0.02252 -0.01802 48 18 H 1S 0.59163 0.05428 -0.00966 49 19 H 1S -0.06284 0.05593 -0.00602 50 20 H 1S 0.37718 0.01701 -0.00266 51 21 O 1S -0.00262 -0.00489 -0.02688 52 1PX 0.01331 0.00596 0.04979 53 1PY 0.01634 -0.00427 0.00419 54 1PZ -0.00807 0.00868 0.02898 55 22 O 1S -0.01875 0.02699 -0.00235 56 1PX 0.00186 -0.00276 0.00040 57 1PY -0.00293 0.03291 -0.00304 58 1PZ 0.03937 -0.05925 0.00529 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.15331 2 1PX -0.03351 1.01052 3 1PY -0.00271 0.05499 1.03461 4 1PZ 0.03757 -0.05818 -0.02588 1.02640 5 2 C 1S 0.00542 0.12812 -0.04845 0.04658 1.15455 6 1PX -0.09900 -0.40865 0.21528 -0.11781 -0.02258 7 1PY 0.07117 0.34667 -0.18744 0.11280 -0.04228 8 1PZ 0.07211 0.26545 -0.15272 0.05565 0.04430 9 3 C 1S 0.00743 -0.00673 -0.00079 -0.01076 0.28573 10 1PX -0.00610 -0.01673 0.01464 0.00057 -0.34648 11 1PY 0.00037 0.04120 -0.02423 0.01844 -0.17311 12 1PZ -0.00020 0.03226 -0.01865 0.01273 -0.09532 13 4 O 1S -0.00134 -0.00096 0.00148 0.00036 -0.02275 14 1PX 0.00544 0.03263 -0.01785 0.01118 0.00608 15 1PY -0.00603 -0.03977 0.02177 -0.01368 0.04108 16 1PZ -0.00774 -0.03913 0.02451 -0.01207 -0.03644 17 5 C 1S 0.30669 0.17455 0.45440 0.19605 -0.00400 18 1PX -0.09502 0.16105 -0.17995 -0.04961 0.02288 19 1PY -0.34923 -0.21203 -0.34040 -0.22509 -0.00462 20 1PZ -0.22658 -0.12234 -0.31690 -0.04380 -0.00146 21 6 O 1S 0.01724 0.01329 -0.00208 0.02210 0.00075 22 1PX 0.02522 -0.01725 0.02797 0.01497 -0.01316 23 1PY 0.10676 0.08364 0.14343 0.04871 -0.00506 24 1PZ 0.02807 0.01288 0.01996 0.01544 0.00122 25 7 C 1S 0.00073 0.00029 -0.00096 -0.00046 0.01996 26 1PX -0.00268 -0.00468 0.00434 0.00001 -0.04721 27 1PY -0.00049 0.00456 -0.00136 0.00270 -0.04171 28 1PZ 0.00064 0.00429 -0.00237 0.00153 -0.00186 29 8 H 1S 0.00183 0.01081 -0.00623 0.00364 -0.00105 30 9 H 1S -0.00105 -0.00690 0.00387 -0.00246 0.00597 31 10 H 1S -0.00085 -0.00335 0.00230 -0.00094 -0.01082 32 11 C 1S -0.01130 0.00199 -0.01369 -0.00113 -0.00448 33 1PX -0.00042 -0.01118 0.00986 -0.00404 -0.00542 34 1PY -0.00716 -0.01737 -0.00477 -0.00333 0.00399 35 1PZ -0.00878 -0.02049 0.00961 -0.01724 0.00301 36 12 H 1S -0.00848 -0.01636 -0.00866 -0.01000 0.00328 37 13 H 1S 0.00469 0.01064 0.00440 0.00190 0.00222 38 14 H 1S 0.01588 0.00673 0.01951 0.00245 -0.00015 39 15 C 1S 0.27320 -0.02220 -0.05377 -0.47038 -0.01097 40 1PX -0.06257 0.11959 -0.00786 0.12269 -0.01650 41 1PY 0.05538 -0.38372 0.39232 -0.28462 0.03762 42 1PZ 0.51073 0.15641 -0.23108 -0.57672 -0.02028 43 16 H 1S -0.02073 -0.00408 -0.00023 0.02315 0.05664 44 17 C 1S -0.00278 0.00604 -0.00805 0.00512 0.27092 45 1PX -0.00116 -0.00942 0.00912 -0.01819 0.24620 46 1PY -0.00691 -0.03893 -0.00721 -0.00607 0.05675 47 1PZ -0.00770 -0.00487 0.01100 -0.00745 0.45300 48 18 H 1S 0.05201 0.06146 -0.04537 -0.03910 -0.01229 49 19 H 1S 0.54346 -0.52535 -0.40940 0.45442 0.00705 50 20 H 1S 0.01413 0.01750 -0.02269 0.00883 0.57992 51 21 O 1S 0.00031 0.00146 -0.00088 0.00051 0.03353 52 1PX 0.00815 0.03191 -0.02148 0.00512 0.10122 53 1PY -0.01115 -0.06682 0.03861 -0.02336 0.06542 54 1PZ -0.01050 -0.07166 0.04046 -0.02606 0.02074 55 22 O 1S 0.03095 0.01650 0.04996 0.00200 -0.00110 56 1PX 0.03716 -0.05090 0.03716 0.01460 -0.02290 57 1PY 0.12000 0.04782 0.11306 0.04059 0.01344 58 1PZ 0.07225 0.03948 0.08071 0.03858 0.00694 6 7 8 9 10 6 1PX 0.97628 7 1PY 0.00249 1.08394 8 1PZ -0.01374 -0.04054 1.02843 9 3 C 1S 0.47402 0.26430 0.11053 1.09305 10 1PX -0.37494 -0.31818 -0.15877 -0.07072 0.81498 11 1PY -0.30543 0.00835 -0.03045 -0.04054 0.05713 12 1PZ -0.19826 -0.04657 0.08987 -0.02724 0.05597 13 4 O 1S -0.02981 -0.03828 0.00258 0.09210 0.04944 14 1PX -0.01022 -0.01815 0.01652 -0.02119 0.21795 15 1PY 0.06351 0.03943 0.01030 -0.32802 -0.21704 16 1PZ -0.07831 -0.06346 -0.00445 0.31156 0.02034 17 5 C 1S 0.00256 0.00815 -0.00218 0.00555 -0.00629 18 1PX -0.06385 0.08592 0.05385 0.00490 -0.01541 19 1PY 0.01941 -0.02761 -0.01290 -0.00642 0.00539 20 1PZ 0.00143 -0.00902 0.00286 -0.00401 0.00411 21 6 O 1S -0.00633 0.00516 0.00423 0.00061 0.00012 22 1PX 0.04288 -0.04421 -0.03398 -0.00283 0.00330 23 1PY 0.02057 -0.01710 -0.01687 0.00519 -0.00044 24 1PZ -0.00134 0.00007 -0.00050 0.00147 -0.00030 25 7 C 1S 0.02867 0.02638 0.00126 0.03040 0.00131 26 1PX -0.06897 -0.05665 -0.00494 -0.03534 -0.00625 27 1PY -0.05522 -0.05242 -0.00916 -0.00541 0.01379 28 1PZ 0.00106 -0.00697 -0.00071 -0.02810 0.01249 29 8 H 1S 0.00246 -0.00199 -0.00077 0.00498 0.02676 30 9 H 1S 0.01042 0.00663 0.00243 -0.01499 -0.01612 31 10 H 1S -0.01921 -0.01305 -0.00248 0.05265 0.00923 32 11 C 1S 0.00225 -0.00849 -0.00281 0.00335 0.00400 33 1PX 0.00245 -0.01320 -0.00121 0.00515 0.00965 34 1PY -0.00498 0.00856 0.00641 -0.00413 -0.00274 35 1PZ 0.00127 0.00198 -0.00026 -0.00255 -0.00257 36 12 H 1S -0.00624 0.00742 0.00492 -0.00201 -0.00099 37 13 H 1S -0.00377 0.00840 0.00008 0.00544 -0.00170 38 14 H 1S 0.00687 -0.00720 -0.00728 -0.00058 -0.00129 39 15 C 1S -0.00914 0.00221 -0.00057 0.02879 -0.02170 40 1PX -0.00568 -0.00585 0.00321 0.04047 -0.03091 41 1PY -0.01290 -0.02177 0.04159 -0.04925 0.04694 42 1PZ 0.00247 -0.01162 -0.02685 0.01426 -0.00592 43 16 H 1S -0.06721 0.05515 -0.01792 -0.01103 0.00314 44 17 C 1S -0.13025 -0.00052 -0.45529 -0.00953 0.01033 45 1PX -0.04311 0.03861 -0.32274 -0.02235 0.01670 46 1PY -0.28586 0.48813 0.24093 -0.02274 -0.01625 47 1PZ -0.26568 0.09506 -0.50027 -0.01790 0.01559 48 18 H 1S 0.01021 0.00040 0.03267 -0.00455 -0.00031 49 19 H 1S -0.00509 0.00485 -0.00882 0.00350 -0.00432 50 20 H 1S -0.17995 -0.59293 0.46096 -0.02067 0.00966 51 21 O 1S 0.03972 0.03825 -0.00030 0.15259 0.24943 52 1PX 0.11446 0.06855 0.04507 -0.35168 0.04867 53 1PY 0.06895 0.01873 0.00940 0.16961 0.02960 54 1PZ 0.05106 0.00731 0.00409 -0.43890 -0.63018 55 22 O 1S 0.00235 -0.00170 -0.00260 0.00075 -0.00048 56 1PX 0.06674 -0.07358 -0.05266 -0.00280 0.00915 57 1PY -0.03780 0.03611 0.02240 0.00299 -0.00502 58 1PZ -0.01711 0.01899 0.00981 0.00174 -0.00228 11 12 13 14 15 11 1PY 0.74671 12 1PZ -0.01115 0.73943 13 4 O 1S 0.22740 -0.18727 1.85009 14 1PX -0.13817 -0.06686 -0.16056 1.51141 15 1PY -0.21836 0.47125 0.04907 -0.22055 1.47832 16 1PZ 0.54797 -0.07041 -0.19446 -0.07662 0.15107 17 5 C 1S -0.00305 -0.00243 0.00017 -0.00130 0.00245 18 1PX 0.01066 0.00917 0.00023 0.00142 -0.00207 19 1PY 0.00450 0.00303 0.00029 -0.00155 0.00008 20 1PZ 0.00241 0.00283 -0.00044 0.00231 -0.00234 21 6 O 1S -0.00020 -0.00058 -0.00084 0.00195 -0.00144 22 1PX -0.00522 -0.00295 0.00195 -0.00183 0.00340 23 1PY -0.00583 -0.00539 -0.00033 -0.00482 0.00495 24 1PZ 0.00001 -0.00091 -0.00042 -0.00170 0.00114 25 7 C 1S 0.01461 -0.00895 0.07785 0.29889 0.18870 26 1PX 0.02468 -0.00173 -0.22864 -0.49844 -0.36347 27 1PY 0.02238 -0.05157 -0.18053 -0.45075 -0.16962 28 1PZ -0.03186 0.01074 -0.03184 -0.10038 -0.06649 29 8 H 1S -0.02011 -0.03619 0.01466 0.01102 -0.03353 30 9 H 1S -0.00207 0.03405 0.03198 -0.05724 0.03062 31 10 H 1S 0.07589 -0.04025 -0.01867 -0.01676 0.01685 32 11 C 1S 0.00270 -0.00530 -0.01020 0.00915 -0.00670 33 1PX 0.00653 -0.01061 -0.01562 0.00604 -0.00696 34 1PY -0.00139 0.00594 0.00653 -0.00099 0.00172 35 1PZ -0.00006 0.00363 0.00550 -0.00660 0.00473 36 12 H 1S 0.00086 0.00276 0.00173 0.00062 -0.00063 37 13 H 1S 0.00489 -0.00472 0.00887 -0.03414 0.01870 38 14 H 1S -0.00232 0.00089 0.00238 -0.00151 0.00235 39 15 C 1S -0.01902 -0.01135 0.00109 -0.00030 0.00078 40 1PX -0.02471 -0.01257 0.00218 -0.00141 0.00265 41 1PY 0.01443 0.01353 0.00206 0.00653 -0.01276 42 1PZ -0.00965 -0.00833 -0.00227 -0.00454 0.00790 43 16 H 1S 0.01255 0.00645 -0.00052 0.00408 -0.00520 44 17 C 1S 0.00149 -0.01310 -0.00926 -0.00771 0.01667 45 1PX 0.01227 -0.01520 -0.00378 -0.00917 0.00121 46 1PY 0.04763 0.02958 0.00033 0.02106 -0.03812 47 1PZ 0.00539 -0.01500 0.00017 -0.00281 0.00580 48 18 H 1S 0.00960 0.00434 0.00196 -0.00391 -0.00769 49 19 H 1S -0.00097 -0.00175 -0.00073 -0.00092 0.00152 50 20 H 1S -0.02580 0.03296 0.03444 0.00024 -0.04301 51 21 O 1S -0.08927 0.28663 0.03662 -0.03243 -0.02921 52 1PX 0.04834 -0.65415 -0.08536 -0.06606 0.12544 53 1PY 0.52091 0.28411 -0.08042 0.04033 0.02891 54 1PZ 0.30006 0.00280 0.01754 0.14330 -0.19505 55 22 O 1S -0.00093 -0.00079 0.00013 -0.00055 0.00051 56 1PX -0.00661 -0.00572 -0.00045 -0.00264 0.00318 57 1PY 0.00260 0.00159 -0.00038 0.00316 -0.00271 58 1PZ 0.00033 0.00031 0.00001 0.00040 -0.00009 16 17 18 19 20 16 1PZ 1.60589 17 5 C 1S -0.00150 1.08729 18 1PX -0.00512 -0.01173 0.69590 19 1PY 0.00441 -0.05718 0.02277 0.79242 20 1PZ 0.00055 -0.04943 0.02200 0.03567 0.80788 21 6 O 1S -0.00151 0.10593 0.02393 0.27505 -0.12038 22 1PX 0.00396 -0.03760 0.43654 -0.10695 0.01381 23 1PY 0.00301 -0.44241 -0.10989 -0.49958 0.41268 24 1PZ 0.00026 0.14387 0.02022 0.23127 0.01915 25 7 C 1S 0.08246 -0.00004 0.00043 -0.00024 -0.00001 26 1PX -0.18057 -0.00003 -0.00142 0.00094 -0.00013 27 1PY -0.14243 -0.00016 0.00003 0.00047 -0.00003 28 1PZ 0.06658 0.00024 0.00027 -0.00033 -0.00010 29 8 H 1S -0.05787 0.00026 0.00196 -0.00043 0.00000 30 9 H 1S -0.00800 0.00054 -0.00053 -0.00001 -0.00047 31 10 H 1S -0.00259 -0.00034 -0.00049 0.00069 0.00015 32 11 C 1S 0.00150 0.02148 0.00472 0.02143 -0.01636 33 1PX -0.00065 0.00560 -0.03060 0.00568 -0.00129 34 1PY 0.00018 0.03874 0.00404 0.04194 -0.01838 35 1PZ 0.00163 0.01355 0.00157 -0.03969 -0.00383 36 12 H 1S 0.00054 0.06253 0.01269 0.06816 -0.04684 37 13 H 1S -0.01658 -0.00154 -0.04363 0.01047 0.00500 38 14 H 1S 0.00228 -0.01548 0.03486 -0.01384 0.00988 39 15 C 1S -0.00788 -0.00587 -0.00295 0.00992 -0.00019 40 1PX -0.01008 -0.00499 -0.00382 0.00258 0.00305 41 1PY 0.02061 -0.01870 -0.04795 0.02070 -0.00688 42 1PZ -0.00223 -0.02373 0.02442 0.02332 0.00624 43 16 H 1S -0.00425 0.03384 0.00459 -0.03356 -0.02006 44 17 C 1S 0.00909 -0.00433 -0.00882 0.00662 0.00317 45 1PX -0.00358 0.00148 0.01373 -0.00393 -0.00355 46 1PY -0.05192 -0.07656 0.03467 0.06360 0.04958 47 1PZ -0.00370 -0.01113 -0.00583 0.01401 0.00756 48 18 H 1S -0.00785 0.00165 0.01583 -0.00546 -0.00307 49 19 H 1S 0.00017 -0.01928 -0.05117 -0.00524 0.04051 50 20 H 1S 0.04385 -0.01146 -0.00114 0.01102 0.01022 51 21 O 1S 0.00493 0.00095 0.00127 -0.00085 -0.00082 52 1PX 0.04404 0.00185 0.00842 -0.00300 -0.00191 53 1PY -0.27183 0.00244 -0.01000 0.00056 -0.00159 54 1PZ 0.02481 0.00114 -0.01355 0.00147 -0.00042 55 22 O 1S 0.00017 0.14569 0.03892 0.01805 0.38476 56 1PX 0.00478 -0.04756 0.75941 -0.07035 -0.16315 57 1PY -0.00547 0.01844 -0.07654 0.44940 -0.07831 58 1PZ -0.00168 -0.59079 -0.14688 -0.06397 -0.64514 21 22 23 24 25 21 6 O 1S 1.84089 22 1PX 0.01441 1.83025 23 1PY 0.21344 -0.03053 1.43028 24 1PZ 0.14962 0.03355 0.11020 1.30309 25 7 C 1S 0.00001 -0.00162 0.00030 0.00025 1.10565 26 1PX -0.00068 0.00302 -0.00035 -0.00065 0.10561 27 1PY -0.00070 0.00140 -0.00100 -0.00054 0.07812 28 1PZ -0.00008 -0.00080 -0.00015 0.00013 0.01964 29 8 H 1S 0.00030 0.00012 -0.00089 0.00004 0.52575 30 9 H 1S -0.00020 0.00084 0.00094 0.00018 0.52615 31 10 H 1S -0.00025 0.00058 0.00013 0.00006 0.52555 32 11 C 1S 0.07971 0.00802 -0.00464 -0.37034 0.00064 33 1PX -0.01745 0.10317 0.00917 0.05580 0.00290 34 1PY -0.05427 0.00252 0.11822 0.13393 -0.00178 35 1PZ 0.29890 0.02673 -0.04420 -0.79664 -0.00054 36 12 H 1S -0.02071 0.01087 0.01423 -0.00327 -0.00095 37 13 H 1S 0.02031 -0.06135 0.03089 0.02154 0.00459 38 14 H 1S 0.03089 0.05956 0.02955 0.03725 -0.00052 39 15 C 1S -0.00336 0.00280 0.00781 0.00289 0.00043 40 1PX 0.00097 -0.00232 -0.00575 -0.00009 0.00008 41 1PY -0.00730 0.05788 0.03844 0.00790 -0.00173 42 1PZ -0.00077 -0.02268 -0.01300 0.00100 0.00128 43 16 H 1S 0.00234 -0.00204 0.01090 0.00061 0.00008 44 17 C 1S -0.00116 0.00113 -0.00463 -0.00062 0.00352 45 1PX 0.00005 -0.00141 0.00444 -0.00041 0.00329 46 1PY -0.00368 -0.02573 -0.03596 -0.00233 0.00207 47 1PZ -0.00163 -0.00010 -0.00485 0.00049 0.00044 48 18 H 1S 0.00117 -0.00883 -0.00271 -0.00030 0.00207 49 19 H 1S 0.01646 0.02368 -0.06378 0.00305 0.00056 50 20 H 1S 0.00032 -0.00236 -0.01244 -0.00077 -0.01085 51 21 O 1S 0.00007 -0.00007 0.00014 0.00007 -0.01055 52 1PX 0.00019 -0.00390 -0.00133 0.00006 0.01288 53 1PY -0.00114 0.00702 0.00650 0.00017 -0.00770 54 1PZ -0.00064 0.00589 0.00746 0.00068 0.01626 55 22 O 1S 0.01559 -0.01241 -0.05586 -0.02567 -0.00003 56 1PX -0.00846 -0.26127 0.06592 0.00399 -0.00039 57 1PY -0.13445 0.06304 0.20911 -0.00382 0.00004 58 1PZ 0.04742 0.03329 -0.09603 0.02108 0.00019 26 27 28 29 30 26 1PX 0.91531 27 1PY -0.19450 1.00951 28 1PZ -0.03641 -0.02382 1.14592 29 8 H 1S -0.21409 0.51504 0.61616 0.84616 30 9 H 1S 0.63592 -0.49665 0.19562 0.00459 0.84425 31 10 H 1S 0.09117 0.37881 -0.73225 -0.00038 0.00330 32 11 C 1S -0.00578 -0.00732 0.00034 -0.00044 -0.00056 33 1PX -0.01254 -0.01334 -0.00018 -0.00018 -0.00063 34 1PY 0.00525 0.00563 0.00002 0.00061 0.00019 35 1PZ 0.00345 0.00418 -0.00007 0.00043 0.00052 36 12 H 1S 0.00185 0.00206 0.00020 0.00063 -0.00005 37 13 H 1S -0.00684 -0.00285 -0.00219 0.00240 0.00273 38 14 H 1S 0.00234 0.00248 0.00009 -0.00021 0.00009 39 15 C 1S -0.00132 -0.00066 0.00059 0.00104 0.00070 40 1PX -0.00062 -0.00043 0.00065 0.00113 0.00140 41 1PY 0.00399 0.00503 -0.00052 -0.00060 -0.00323 42 1PZ -0.00284 -0.00316 -0.00020 -0.00086 0.00133 43 16 H 1S -0.00033 0.00045 0.00057 0.00121 -0.00105 44 17 C 1S -0.00733 -0.00899 -0.00100 -0.00367 0.00136 45 1PX -0.00544 -0.00550 0.00004 -0.00084 0.00033 46 1PY -0.00608 0.00153 0.00536 0.01090 -0.00537 47 1PZ 0.00142 -0.00069 0.00034 -0.00046 0.00070 48 18 H 1S -0.00321 -0.00245 -0.00063 0.00055 -0.00004 49 19 H 1S -0.00115 -0.00105 -0.00020 -0.00024 0.00015 50 20 H 1S 0.02784 0.02552 0.00111 0.00218 -0.00213 51 21 O 1S 0.00945 0.01497 -0.00158 0.00323 0.00417 52 1PX -0.05475 -0.04460 -0.00666 -0.02164 0.03019 53 1PY -0.04508 -0.02789 0.01149 0.02454 0.00804 54 1PZ 0.00404 0.00551 0.00166 0.02130 -0.03581 55 22 O 1S 0.00009 0.00001 -0.00003 -0.00008 0.00012 56 1PX 0.00072 -0.00091 -0.00065 -0.00130 0.00078 57 1PY -0.00078 -0.00011 0.00029 0.00129 -0.00047 58 1PZ -0.00025 0.00015 0.00033 0.00033 -0.00009 31 32 33 34 35 31 10 H 1S 0.84725 32 11 C 1S -0.00154 1.10651 33 1PX -0.00146 0.01445 1.14561 34 1PY 0.00095 0.01368 -0.01208 1.15202 35 1PZ 0.00096 -0.12804 0.01668 0.06469 0.78413 36 12 H 1S 0.00045 0.51575 -0.04595 0.82787 -0.07540 37 13 H 1S 0.00418 0.52623 0.73373 -0.30452 -0.23314 38 14 H 1S 0.00031 0.52882 -0.64770 -0.39090 -0.34113 39 15 C 1S -0.00105 -0.00889 0.00503 0.00062 0.00716 40 1PX -0.00135 0.00395 -0.00190 -0.00359 -0.00169 41 1PY 0.00355 -0.01247 -0.02095 -0.01305 0.01179 42 1PZ -0.00097 0.00595 0.00511 0.00055 -0.00034 43 16 H 1S -0.00039 -0.00316 0.00445 -0.00107 -0.00023 44 17 C 1S -0.00105 -0.00908 -0.00579 0.00428 0.00608 45 1PX -0.00052 -0.00214 -0.00551 0.00180 -0.00085 46 1PY -0.00425 -0.01275 0.02196 0.00517 0.01380 47 1PZ -0.00124 0.00395 0.00706 -0.00211 0.00185 48 18 H 1S 0.00107 -0.00419 -0.00316 0.00078 0.00004 49 19 H 1S -0.00013 0.00482 -0.00461 0.00064 -0.00256 50 20 H 1S 0.01098 0.00123 0.00803 0.00033 0.00156 51 21 O 1S 0.01024 0.00017 0.00018 -0.00033 -0.00005 52 1PX -0.00187 -0.00295 -0.00600 0.00263 0.00131 53 1PY -0.01787 -0.00218 -0.00397 0.00020 0.00147 54 1PZ 0.00155 0.00554 0.00877 -0.00514 -0.00293 55 22 O 1S 0.00001 0.00478 -0.00007 -0.00178 0.00721 56 1PX 0.00053 -0.00659 0.01201 0.00186 -0.00870 57 1PY -0.00066 0.03558 -0.00902 -0.03096 0.11680 58 1PZ -0.00029 -0.04125 0.00864 0.03234 -0.11155 36 37 38 39 40 36 12 H 1S 0.83743 37 13 H 1S 0.00727 0.84184 38 14 H 1S 0.00724 -0.00824 0.86296 39 15 C 1S 0.00387 0.00140 0.01201 1.11047 40 1PX 0.00115 0.00232 -0.00708 -0.06502 1.03111 41 1PY 0.00161 -0.00412 0.04358 -0.01001 0.02935 42 1PZ 0.00206 0.00204 -0.01490 -0.06845 0.03344 43 16 H 1S -0.00201 0.00434 0.01194 0.59143 -0.59438 44 17 C 1S 0.00492 0.00781 0.00042 0.28652 0.46839 45 1PX -0.00263 0.00355 -0.00115 -0.49162 -0.61320 46 1PY 0.01324 0.03076 -0.00790 -0.00979 -0.05946 47 1PZ 0.00082 -0.00121 -0.00185 0.02913 0.03909 48 18 H 1S 0.00161 0.01496 0.00079 -0.01546 -0.03205 49 19 H 1S 0.00592 -0.00274 0.00487 -0.00419 0.00260 50 20 H 1S 0.00176 0.00209 -0.00162 -0.00515 -0.01290 51 21 O 1S -0.00011 0.00091 -0.00005 0.00158 0.00168 52 1PX 0.00112 0.00052 0.00016 0.01108 0.01676 53 1PY -0.00132 0.00146 0.00221 0.00457 0.00794 54 1PZ -0.00275 -0.00342 0.00029 0.00360 0.00737 55 22 O 1S 0.00435 -0.00004 -0.00238 0.00793 -0.00238 56 1PX -0.00603 0.03412 -0.02697 -0.00635 -0.00093 57 1PY -0.03319 -0.00714 0.00921 -0.02651 0.00692 58 1PZ 0.02292 -0.00565 -0.00109 -0.03342 0.00798 41 42 43 44 45 41 1PY 1.02419 42 1PZ -0.00565 0.99519 43 16 H 1S -0.21858 -0.45023 0.82996 44 17 C 1S 0.00456 -0.14926 -0.01266 1.11346 45 1PX -0.00181 0.22098 0.02921 0.03998 0.99274 46 1PY 0.72382 -0.18526 -0.00802 0.00176 0.01858 47 1PZ 0.06076 0.06137 -0.00088 -0.08904 -0.04257 48 18 H 1S 0.00270 0.01092 0.01518 0.59251 0.39437 49 19 H 1S -0.00567 -0.01176 0.00154 0.03652 -0.04065 50 20 H 1S 0.09906 -0.03422 0.00509 -0.00574 -0.00726 51 21 O 1S -0.00567 0.00082 0.00138 0.00814 0.00840 52 1PX -0.01667 -0.00147 -0.00371 -0.04229 -0.03275 53 1PY -0.00960 0.00602 -0.01010 0.00826 0.00243 54 1PZ -0.00931 0.00865 -0.01359 0.00046 -0.01003 55 22 O 1S 0.01135 0.00929 0.00158 -0.00002 0.00117 56 1PX 0.07108 -0.04427 -0.00205 0.00368 -0.00618 57 1PY -0.03064 -0.02614 0.01457 -0.00289 -0.00132 58 1PZ -0.03051 -0.04631 0.01359 -0.00363 -0.00166 46 47 48 49 50 46 1PY 0.95538 47 1PZ -0.00996 1.02161 48 18 H 1S 0.09241 -0.66269 0.82964 49 19 H 1S 0.06897 0.01545 -0.00819 0.81787 50 20 H 1S -0.02972 -0.02821 0.04873 0.02082 0.79893 51 21 O 1S 0.00532 0.01164 0.00009 0.00077 -0.00567 52 1PX 0.02996 -0.04775 0.00044 0.00017 0.01323 53 1PY -0.05967 0.00196 -0.00181 0.00157 0.01205 54 1PZ -0.07190 -0.01831 -0.00428 0.00055 -0.00507 55 22 O 1S -0.00860 -0.00061 0.00084 -0.00555 -0.00138 56 1PX -0.02696 0.00327 -0.01616 0.05236 0.00113 57 1PY -0.03431 -0.00952 0.00404 0.00449 -0.00742 58 1PZ -0.02398 -0.00687 -0.00101 0.00004 -0.00518 51 52 53 54 55 51 21 O 1S 1.85174 52 1PX 0.19876 1.52395 53 1PY -0.06187 0.17852 1.68875 54 1PZ 0.21724 -0.15205 -0.02921 1.41246 55 22 O 1S 0.00010 0.00033 0.00064 0.00054 1.85520 56 1PX -0.00082 -0.00674 0.00921 0.01182 0.03387 57 1PY 0.00070 0.00375 -0.00559 -0.00640 0.01653 58 1PZ 0.00033 0.00085 -0.00125 -0.00185 0.29610 56 57 58 56 1PX 1.52816 57 1PY 0.05983 1.81246 58 1PZ -0.02906 -0.01085 1.26628 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.15331 2 1PX 0.00000 1.01052 3 1PY 0.00000 0.00000 1.03461 4 1PZ 0.00000 0.00000 0.00000 1.02640 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.15455 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97628 7 1PY 0.00000 1.08394 8 1PZ 0.00000 0.00000 1.02843 9 3 C 1S 0.00000 0.00000 0.00000 1.09305 10 1PX 0.00000 0.00000 0.00000 0.00000 0.81498 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.74671 12 1PZ 0.00000 0.73943 13 4 O 1S 0.00000 0.00000 1.85009 14 1PX 0.00000 0.00000 0.00000 1.51141 15 1PY 0.00000 0.00000 0.00000 0.00000 1.47832 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.60589 17 5 C 1S 0.00000 1.08729 18 1PX 0.00000 0.00000 0.69590 19 1PY 0.00000 0.00000 0.00000 0.79242 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.80788 21 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 O 1S 1.84089 22 1PX 0.00000 1.83025 23 1PY 0.00000 0.00000 1.43028 24 1PZ 0.00000 0.00000 0.00000 1.30309 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.10565 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.91531 27 1PY 0.00000 1.00951 28 1PZ 0.00000 0.00000 1.14592 29 8 H 1S 0.00000 0.00000 0.00000 0.84616 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.84425 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 H 1S 0.84725 32 11 C 1S 0.00000 1.10651 33 1PX 0.00000 0.00000 1.14561 34 1PY 0.00000 0.00000 0.00000 1.15202 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.78413 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83743 37 13 H 1S 0.00000 0.84184 38 14 H 1S 0.00000 0.00000 0.86296 39 15 C 1S 0.00000 0.00000 0.00000 1.11047 40 1PX 0.00000 0.00000 0.00000 0.00000 1.03111 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.02419 42 1PZ 0.00000 0.99519 43 16 H 1S 0.00000 0.00000 0.82996 44 17 C 1S 0.00000 0.00000 0.00000 1.11346 45 1PX 0.00000 0.00000 0.00000 0.00000 0.99274 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PY 0.95538 47 1PZ 0.00000 1.02161 48 18 H 1S 0.00000 0.00000 0.82964 49 19 H 1S 0.00000 0.00000 0.00000 0.81787 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.79893 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 O 1S 1.85174 52 1PX 0.00000 1.52395 53 1PY 0.00000 0.00000 1.68875 54 1PZ 0.00000 0.00000 0.00000 1.41246 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 1.85520 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 1PX 1.52816 57 1PY 0.00000 1.81246 58 1PZ 0.00000 0.00000 1.26628 Gross orbital populations: 1 1 1 C 1S 1.15331 2 1PX 1.01052 3 1PY 1.03461 4 1PZ 1.02640 5 2 C 1S 1.15455 6 1PX 0.97628 7 1PY 1.08394 8 1PZ 1.02843 9 3 C 1S 1.09305 10 1PX 0.81498 11 1PY 0.74671 12 1PZ 0.73943 13 4 O 1S 1.85009 14 1PX 1.51141 15 1PY 1.47832 16 1PZ 1.60589 17 5 C 1S 1.08729 18 1PX 0.69590 19 1PY 0.79242 20 1PZ 0.80788 21 6 O 1S 1.84089 22 1PX 1.83025 23 1PY 1.43028 24 1PZ 1.30309 25 7 C 1S 1.10565 26 1PX 0.91531 27 1PY 1.00951 28 1PZ 1.14592 29 8 H 1S 0.84616 30 9 H 1S 0.84425 31 10 H 1S 0.84725 32 11 C 1S 1.10651 33 1PX 1.14561 34 1PY 1.15202 35 1PZ 0.78413 36 12 H 1S 0.83743 37 13 H 1S 0.84184 38 14 H 1S 0.86296 39 15 C 1S 1.11047 40 1PX 1.03111 41 1PY 1.02419 42 1PZ 0.99519 43 16 H 1S 0.82996 44 17 C 1S 1.11346 45 1PX 0.99274 46 1PY 0.95538 47 1PZ 1.02161 48 18 H 1S 0.82964 49 19 H 1S 0.81787 50 20 H 1S 0.79893 51 21 O 1S 1.85174 52 1PX 1.52395 53 1PY 1.68875 54 1PZ 1.41246 55 22 O 1S 1.85520 56 1PX 1.52816 57 1PY 1.81246 58 1PZ 1.26628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.224839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243194 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.394169 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.445707 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.383488 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.404510 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.176386 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846155 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844245 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847252 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.188276 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837427 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841837 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862955 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.160961 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829959 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.083188 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829645 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.817871 0.000000 0.000000 0.000000 20 H 0.000000 0.798927 0.000000 0.000000 21 O 0.000000 0.000000 6.476910 0.000000 22 O 0.000000 0.000000 0.000000 6.462097 Mulliken charges: 1 1 C -0.224839 2 C -0.243194 3 C 0.605831 4 O -0.445707 5 C 0.616512 6 O -0.404510 7 C -0.176386 8 H 0.153845 9 H 0.155755 10 H 0.152748 11 C -0.188276 12 H 0.162573 13 H 0.158163 14 H 0.137045 15 C -0.160961 16 H 0.170041 17 C -0.083188 18 H 0.170355 19 H 0.182129 20 H 0.201073 21 O -0.476910 22 O -0.462097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042709 2 C -0.042121 3 C 0.605831 4 O -0.445707 5 C 0.616512 6 O -0.404510 7 C 0.285961 11 C 0.269505 15 C 0.009080 17 C 0.087167 21 O -0.476910 22 O -0.462097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1366 Y= -0.6326 Z= -5.9773 Tot= 6.1172 N-N= 4.347702422373D+02 E-N=-7.844885706584D+02 KE=-3.975625159075D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189063 -0.976454 2 O -1.181178 -0.980325 3 O -1.144505 -1.033821 4 O -1.125144 -0.924043 5 O -1.112568 -1.003334 6 O -0.989972 -0.932046 7 O -0.950618 -0.897666 8 O -0.924226 -0.892785 9 O -0.891022 -0.861645 10 O -0.803270 -0.744287 11 O -0.772516 -0.694576 12 O -0.725726 -0.655533 13 O -0.668466 -0.597112 14 O -0.645536 -0.558820 15 O -0.630384 -0.536656 16 O -0.616711 -0.512230 17 O -0.615085 -0.531189 18 O -0.606698 -0.515883 19 O -0.586959 -0.524329 20 O -0.552583 -0.487565 21 O -0.541596 -0.480641 22 O -0.533820 -0.472865 23 O -0.530310 -0.463647 24 O -0.520131 -0.456826 25 O -0.510955 -0.461367 26 O -0.489334 -0.411063 27 O -0.484658 -0.396561 28 O -0.428956 -0.315145 29 O -0.422559 -0.295805 30 O -0.414118 -0.282551 31 O -0.407000 -0.269025 32 O -0.386596 -0.370490 33 O -0.384475 -0.341840 34 V -0.060045 -0.306176 35 V -0.011459 -0.285560 36 V 0.027943 -0.215567 37 V 0.034897 -0.211743 38 V 0.038303 -0.197827 39 V 0.040915 -0.194823 40 V 0.090811 -0.208922 41 V 0.102151 -0.183695 42 V 0.119495 -0.161676 43 V 0.121676 -0.140655 44 V 0.124775 -0.180106 45 V 0.142348 -0.120326 46 V 0.161728 -0.161883 47 V 0.168170 -0.121140 48 V 0.171946 -0.148784 49 V 0.177683 -0.254415 50 V 0.179394 -0.260690 51 V 0.182712 -0.247805 52 V 0.186276 -0.246158 53 V 0.188348 -0.246483 54 V 0.189178 -0.248606 55 V 0.190069 -0.230383 56 V 0.194921 -0.252357 57 V 0.201311 -0.268731 58 V 0.204396 -0.273569 Total kinetic energy from orbitals=-3.975625159075D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C8H10O4|PS4615|20-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.8176312436, -0.8931279934,0.1713785615|C,0.2012052347,-1.3900801521,-0.200642188|C ,1.4724389691,-0.7374369288,0.2034852239|O,1.6810356904,0.386621297,-0 .5735943154|C,-1.4226338843,0.2924369065,0.9773083779|O,-1.2990682271, 1.5599543113,0.4526505914|C,2.8543727447,1.1858213794,-0.2601918346|H, 2.6166331054,1.8107122343,0.6077223741|H,3.715202428,0.5411165088,-0.0 498518202|H,2.997738432,1.7798194577,-1.1675395356|C,-1.2329882278,1.8 108346211,-0.9660254051|H,-1.2844428386,2.9081644607,-1.0039470402|H,- 0.2652108425,1.4533162371,-1.3434761927|H,-2.079944012,1.3638886638,-1 .4908640049|C,-1.729954194,-1.1245516616,-1.2275992023|H,-2.553831555, -1.3663216906,-1.8769242747|C,-0.3678836365,-1.1558936755,-1.482453402 7|H,0.1746464844,-0.9553834396,-2.3912798297|H,-2.5235596395,-1.515891 274,0.7452883626|H,-0.0165875189,-2.2906484154,0.3863633635|O,2.255498 4235,-1.0802898761,1.0546940764|O,-1.2888816923,0.2485830292,2.1813621 149||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1389062|RMSD=2.890e-009| RMSF=2.269e-006|Dipole=-0.4577146,-0.0490423,-2.3622723|PG=C01 [X(C8H1 0O4)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:52:00 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8176312436,-0.8931279934,0.1713785615 C,0,0.2012052347,-1.3900801521,-0.200642188 C,0,1.4724389691,-0.7374369288,0.2034852239 O,0,1.6810356904,0.386621297,-0.5735943154 C,0,-1.4226338843,0.2924369065,0.9773083779 O,0,-1.2990682271,1.5599543113,0.4526505914 C,0,2.8543727447,1.1858213794,-0.2601918346 H,0,2.6166331054,1.8107122343,0.6077223741 H,0,3.715202428,0.5411165088,-0.0498518202 H,0,2.997738432,1.7798194577,-1.1675395356 C,0,-1.2329882278,1.8108346211,-0.9660254051 H,0,-1.2844428386,2.9081644607,-1.0039470402 H,0,-0.2652108425,1.4533162371,-1.3434761927 H,0,-2.079944012,1.3638886638,-1.4908640049 C,0,-1.729954194,-1.1245516616,-1.2275992023 H,0,-2.553831555,-1.3663216906,-1.8769242747 C,0,-0.3678836365,-1.1558936755,-1.4824534027 H,0,0.1746464844,-0.9553834396,-2.3912798297 H,0,-2.5235596395,-1.515891274,0.7452883626 H,0,-0.0165875189,-2.2906484154,0.3863633635 O,0,2.2554984235,-1.0802898761,1.0546940764 O,0,-1.2888816923,0.2485830292,2.1813621149 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.487 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4207 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.1025 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.485 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.4219 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0968 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3823 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.2064 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.4538 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3774 calculate D2E/DX2 analytically ! ! R11 R(5,22) 1.2123 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.4422 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0956 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0959 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0992 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0986 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.092 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0765 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3861 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0773 calculate D2E/DX2 analytically ! ! A1 A(5,1,15) 130.3298 calculate D2E/DX2 analytically ! ! A2 A(5,1,19) 109.7741 calculate D2E/DX2 analytically ! ! A3 A(15,1,19) 117.3929 calculate D2E/DX2 analytically ! ! A4 A(3,2,17) 121.0349 calculate D2E/DX2 analytically ! ! A5 A(3,2,20) 112.655 calculate D2E/DX2 analytically ! ! A6 A(17,2,20) 122.5626 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 109.4853 calculate D2E/DX2 analytically ! ! A8 A(2,3,21) 128.5194 calculate D2E/DX2 analytically ! ! A9 A(4,3,21) 121.9923 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 116.5903 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 123.4418 calculate D2E/DX2 analytically ! ! A12 A(1,5,22) 122.6014 calculate D2E/DX2 analytically ! ! A13 A(6,5,22) 113.6864 calculate D2E/DX2 analytically ! ! A14 A(5,6,11) 122.6084 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 108.0102 calculate D2E/DX2 analytically ! ! A16 A(4,7,9) 110.6061 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 103.0301 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 110.7298 calculate D2E/DX2 analytically ! ! A19 A(8,7,10) 112.0744 calculate D2E/DX2 analytically ! ! A20 A(9,7,10) 112.0679 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 101.8561 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 108.7674 calculate D2E/DX2 analytically ! ! A23 A(6,11,14) 111.4711 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 110.7487 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 110.8362 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 112.6381 calculate D2E/DX2 analytically ! ! A27 A(1,15,16) 125.6839 calculate D2E/DX2 analytically ! ! A28 A(1,15,17) 104.2047 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 129.5015 calculate D2E/DX2 analytically ! ! A30 A(2,17,15) 103.3723 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 126.1302 calculate D2E/DX2 analytically ! ! A32 A(15,17,18) 130.2264 calculate D2E/DX2 analytically ! ! D1 D(15,1,5,6) 22.5754 calculate D2E/DX2 analytically ! ! D2 D(15,1,5,22) -163.7785 calculate D2E/DX2 analytically ! ! D3 D(19,1,5,6) -138.6081 calculate D2E/DX2 analytically ! ! D4 D(19,1,5,22) 35.038 calculate D2E/DX2 analytically ! ! D5 D(5,1,15,16) -122.3985 calculate D2E/DX2 analytically ! ! D6 D(5,1,15,17) 65.866 calculate D2E/DX2 analytically ! ! D7 D(19,1,15,16) 37.6119 calculate D2E/DX2 analytically ! ! D8 D(19,1,15,17) -134.1236 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) 21.3637 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,21) -158.0091 calculate D2E/DX2 analytically ! ! D11 D(20,2,3,4) -179.9202 calculate D2E/DX2 analytically ! ! D12 D(20,2,3,21) 0.707 calculate D2E/DX2 analytically ! ! D13 D(3,2,17,15) -142.5733 calculate D2E/DX2 analytically ! ! D14 D(3,2,17,18) 31.9354 calculate D2E/DX2 analytically ! ! D15 D(20,2,17,15) 60.8462 calculate D2E/DX2 analytically ! ! D16 D(20,2,17,18) -124.645 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,7) 176.9479 calculate D2E/DX2 analytically ! ! D18 D(21,3,4,7) -3.6307 calculate D2E/DX2 analytically ! ! D19 D(3,4,7,8) -79.6581 calculate D2E/DX2 analytically ! ! D20 D(3,4,7,9) 41.6662 calculate D2E/DX2 analytically ! ! D21 D(3,4,7,10) 161.6005 calculate D2E/DX2 analytically ! ! D22 D(1,5,6,11) -14.9059 calculate D2E/DX2 analytically ! ! D23 D(22,5,6,11) 170.9374 calculate D2E/DX2 analytically ! ! D24 D(5,6,11,12) 172.2715 calculate D2E/DX2 analytically ! ! D25 D(5,6,11,13) -70.7502 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,14) 54.034 calculate D2E/DX2 analytically ! ! D27 D(1,15,17,2) 18.78 calculate D2E/DX2 analytically ! ! D28 D(1,15,17,18) -155.4099 calculate D2E/DX2 analytically ! ! D29 D(16,15,17,2) -152.5169 calculate D2E/DX2 analytically ! ! D30 D(16,15,17,18) 33.2932 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817631 -0.893128 0.171379 2 6 0 0.201205 -1.390080 -0.200642 3 6 0 1.472439 -0.737437 0.203485 4 8 0 1.681036 0.386621 -0.573594 5 6 0 -1.422634 0.292437 0.977308 6 8 0 -1.299068 1.559954 0.452651 7 6 0 2.854373 1.185821 -0.260192 8 1 0 2.616633 1.810712 0.607722 9 1 0 3.715202 0.541117 -0.049852 10 1 0 2.997738 1.779819 -1.167540 11 6 0 -1.232988 1.810835 -0.966025 12 1 0 -1.284443 2.908164 -1.003947 13 1 0 -0.265211 1.453316 -1.343476 14 1 0 -2.079944 1.363889 -1.490864 15 6 0 -1.729954 -1.124552 -1.227599 16 1 0 -2.553832 -1.366322 -1.876924 17 6 0 -0.367884 -1.155894 -1.482453 18 1 0 0.174646 -0.955383 -2.391280 19 1 0 -2.523560 -1.515891 0.745288 20 1 0 -0.016588 -2.290648 0.386363 21 8 0 2.255498 -1.080290 1.054694 22 8 0 -1.288882 0.248583 2.181362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112123 0.000000 3 C 3.293908 1.485024 0.000000 4 O 3.799133 2.342148 1.382343 0.000000 5 C 1.486980 2.618260 3.168736 3.470869 0.000000 6 O 2.523021 3.373472 3.608510 3.363169 1.377365 7 C 5.131852 3.698393 2.413226 1.453844 4.541181 8 H 5.211895 4.090577 2.822349 2.073376 4.330985 9 H 5.719987 4.012535 2.594006 2.106184 5.245404 10 H 5.667904 4.336329 3.246972 2.006858 5.133456 11 C 2.991138 3.590067 3.896252 3.267097 2.473468 12 H 4.014412 4.618155 4.727441 3.916305 3.284281 13 H 3.195402 3.099761 3.195609 2.349134 2.841357 14 H 2.815312 3.801665 4.461593 3.992669 2.769827 15 C 1.420698 2.203298 3.528907 3.787640 2.638924 16 H 2.227431 3.225014 4.575418 4.765037 3.489661 17 C 2.214943 1.421881 2.530668 2.720928 3.043121 18 H 3.246577 2.233508 2.909394 2.715542 3.931380 19 H 1.102516 2.887033 4.107012 4.799753 2.129770 20 H 2.289769 1.096828 2.159424 3.312283 2.999752 21 O 4.172009 2.427336 1.206353 2.265648 3.926707 22 O 2.371311 3.252617 3.536824 4.053301 1.212253 6 7 8 9 10 6 O 0.000000 7 C 4.230744 0.000000 8 H 3.926785 1.095575 0.000000 9 H 5.141347 1.095863 1.803089 0.000000 10 H 4.597380 1.093923 1.815971 1.816140 0.000000 11 C 1.442203 4.194683 4.158878 5.190005 4.235637 12 H 1.984833 4.544165 4.361224 5.613347 4.431366 13 H 2.075164 3.313135 3.498561 4.283604 3.283960 14 H 2.103677 5.088590 5.163483 6.028034 5.104938 15 C 3.196166 5.223960 5.556708 5.814746 5.548879 16 H 3.945180 6.194831 6.557493 6.802742 6.420386 17 C 3.462306 4.166592 4.698609 4.647987 4.477164 18 H 4.072677 4.038221 4.754850 4.500815 4.116883 19 H 3.323529 6.101836 6.124279 6.617075 6.708603 20 H 4.059100 4.554809 4.878935 4.704831 5.298064 21 O 4.468589 2.687533 2.947557 2.445346 3.697224 22 O 2.169848 4.899608 4.491062 5.486780 5.651101 11 12 13 14 15 11 C 0.000000 12 H 1.099190 0.000000 13 H 1.098582 1.808507 0.000000 14 H 1.092040 1.804078 1.822903 0.000000 15 C 2.988627 4.063410 2.967205 2.526685 0.000000 16 H 3.559310 4.543640 3.670519 2.797796 1.076499 17 C 3.133142 4.193521 2.614925 3.046395 1.386062 18 H 3.415369 4.356677 2.663306 3.357521 2.238364 19 H 3.957433 4.916046 4.275426 3.672915 2.162231 20 H 4.486730 5.528840 4.131759 4.597506 2.626839 21 O 4.960993 5.716376 4.303993 5.590164 4.592892 22 O 3.514229 4.149649 3.863129 3.918537 3.701494 16 17 18 19 20 16 H 0.000000 17 C 2.231200 0.000000 18 H 2.806782 1.077269 0.000000 19 H 2.626649 3.120796 4.175230 0.000000 20 H 3.523416 2.214397 3.087848 2.648393 0.000000 21 O 5.639668 3.650338 4.027441 4.808833 2.659701 22 O 4.547274 4.030426 4.949798 2.588456 3.359829 21 22 21 O 0.000000 22 O 3.949420 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.806897 -0.890790 0.231943 2 6 0 0.215612 -1.408001 -0.089013 3 6 0 1.482321 -0.718029 0.264095 4 8 0 1.689613 0.337900 -0.603611 5 6 0 -1.420398 0.359914 0.937257 6 8 0 -1.299842 1.579561 0.308718 7 6 0 2.858211 1.165865 -0.353583 8 1 0 2.614059 1.860195 0.457946 9 1 0 3.720802 0.544964 -0.086498 10 1 0 3.003063 1.682393 -1.306938 11 6 0 -1.228599 1.710986 -1.125716 12 1 0 -1.284479 2.801035 -1.255675 13 1 0 -0.257689 1.327494 -1.467988 14 1 0 -2.071369 1.217798 -1.614646 15 6 0 -1.712125 -1.238219 -1.142354 16 1 0 -2.532131 -1.537282 -1.772435 17 6 0 -0.348832 -1.284624 -1.388216 18 1 0 0.196830 -1.158510 -2.308464 19 1 0 -2.512719 -1.466473 0.853188 20 1 0 -0.000979 -2.257196 0.570523 21 8 0 2.263073 -0.984798 1.144180 22 8 0 -1.291739 0.417709 2.141278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2458978 0.7661374 0.7283572 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.414539559825 -1.683349671082 0.438309263347 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.407448162295 -2.660735659296 -0.168211000705 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.801180912731 -1.356878963436 0.499067876952 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O4 Shell 4 SP 6 bf 13 - 16 3.192906632678 0.638538379006 -1.140660388094 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.684163873207 0.680138793704 1.771159797072 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O6 Shell 6 SP 6 bf 21 - 24 -2.456344628001 2.984937647359 0.583392368934 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 5.401236744647 2.203165920843 -0.668175578420 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 29 - 29 4.939855922162 3.515259802984 0.865391715043 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 30 - 30 7.031297007787 1.029833388985 -0.163458044934 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 31 - 31 5.674966368658 3.179261625719 -2.469754265255 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -2.321714961517 3.233295679792 -2.127295035034 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.427312974836 5.293189436835 -2.372882192797 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.486962432890 2.508599814164 -2.774095920562 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -3.914320934290 2.301304310343 -3.051239259677 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 39 - 42 -3.235446734320 -2.339895445252 -2.158737111518 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 43 - 43 -4.785033873975 -2.905041112438 -3.349416547375 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 44 - 47 -0.659196220759 -2.427588460068 -2.623347704053 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 48 - 48 0.371955281319 -2.189265962333 -4.362364961024 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 49 - 49 -4.748351612545 -2.771231977033 1.612291758990 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -0.001849432032 -4.265482646026 1.078131370567 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O21 Shell 21 SP 6 bf 51 - 54 4.276587390380 -1.860998181856 2.162186320382 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O22 Shell 22 SP 6 bf 55 - 58 -2.441033162510 0.789354673936 4.046428361425 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7702422373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_BERNY_PM6_NEW_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.138906197012 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 0.9965 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.24D-01 Max=4.42D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.08D-02 Max=2.66D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.03D-02 Max=1.56D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.31D-03 Max=2.85D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=5.18D-04 Max=5.34D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=1.04D-04 Max=9.73D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=2.11D-05 Max=2.16D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 64 RMS=3.83D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=9.98D-07 Max=1.35D-05 NDo= 69 LinEq1: Iter= 9 NonCon= 6 RMS=1.76D-07 Max=1.83D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=2.69D-08 Max=2.19D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.15D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 87.58 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18906 -1.18118 -1.14450 -1.12514 -1.11257 Alpha occ. eigenvalues -- -0.98997 -0.95062 -0.92423 -0.89102 -0.80327 Alpha occ. eigenvalues -- -0.77252 -0.72573 -0.66847 -0.64554 -0.63038 Alpha occ. eigenvalues -- -0.61671 -0.61509 -0.60670 -0.58696 -0.55258 Alpha occ. eigenvalues -- -0.54160 -0.53382 -0.53031 -0.52013 -0.51096 Alpha occ. eigenvalues -- -0.48933 -0.48466 -0.42896 -0.42256 -0.41412 Alpha occ. eigenvalues -- -0.40700 -0.38660 -0.38447 Alpha virt. eigenvalues -- -0.06005 -0.01146 0.02794 0.03490 0.03830 Alpha virt. eigenvalues -- 0.04092 0.09081 0.10215 0.11950 0.12168 Alpha virt. eigenvalues -- 0.12477 0.14235 0.16173 0.16817 0.17195 Alpha virt. eigenvalues -- 0.17768 0.17939 0.18271 0.18628 0.18835 Alpha virt. eigenvalues -- 0.18918 0.19007 0.19492 0.20131 0.20440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18906 -1.18118 -1.14450 -1.12514 -1.11257 1 1 C 1S 0.01713 0.15607 0.25851 -0.03046 -0.24361 2 1PX 0.00846 0.03127 0.05957 -0.00193 -0.05057 3 1PY 0.00739 0.07117 0.00992 -0.02253 0.06167 4 1PZ 0.00844 0.06020 -0.11237 0.01087 0.08721 5 2 C 1S 0.10366 0.05553 0.26352 0.02494 -0.28924 6 1PX 0.08187 -0.03307 -0.06836 0.01905 0.07641 7 1PY 0.02954 0.01145 0.03559 0.03371 -0.00036 8 1PZ 0.03853 -0.00584 -0.08428 -0.02999 0.06915 9 3 C 1S 0.49361 -0.03121 0.09060 0.08200 -0.05286 10 1PX 0.21108 -0.04455 -0.08597 -0.03973 0.07169 11 1PY -0.02020 0.00361 0.05247 0.21360 0.09693 12 1PZ 0.18640 -0.02967 -0.11771 -0.24154 -0.03230 13 4 O 1S 0.23044 -0.01107 0.22415 0.69924 0.24170 14 1PX 0.05420 -0.01238 -0.01012 0.09025 0.07034 15 1PY -0.07794 0.00050 -0.04476 -0.04171 0.03152 16 1PZ 0.12360 -0.00851 0.04196 0.12279 0.03615 17 5 C 1S 0.05275 0.50596 0.10216 -0.07177 0.06590 18 1PX 0.00719 0.03066 -0.00272 -0.00018 0.01555 19 1PY 0.00035 0.03511 0.04960 -0.08184 0.21008 20 1PZ 0.02575 0.27285 -0.25370 0.10570 -0.06861 21 6 O 1S 0.01570 0.16702 0.44962 -0.33548 0.55203 22 1PX -0.00003 -0.00797 -0.00564 0.00701 -0.00695 23 1PY -0.01286 -0.12573 -0.10671 0.07059 -0.09329 24 1PZ 0.00909 0.09413 -0.11257 0.05447 -0.06278 25 7 C 1S 0.09445 -0.01152 0.04287 0.22895 0.12053 26 1PX -0.04104 0.00324 -0.03336 -0.12376 -0.05166 27 1PY -0.05747 0.00533 -0.02638 -0.10065 -0.03936 28 1PZ 0.01721 -0.00137 -0.00263 -0.01425 -0.00782 29 8 H 1S 0.03856 -0.00431 0.01560 0.08190 0.04474 30 9 H 1S 0.05186 -0.00622 0.01441 0.08303 0.04455 31 10 H 1S 0.02272 -0.00327 0.01378 0.07905 0.04476 32 11 C 1S -0.00013 -0.00331 0.22025 -0.12117 0.16694 33 1PX 0.00028 -0.00105 -0.00615 0.00961 -0.00828 34 1PY -0.00224 -0.02119 -0.04526 0.01884 -0.01252 35 1PZ 0.00178 0.01785 0.11099 -0.08195 0.13231 36 12 H 1S -0.00079 -0.00877 0.07158 -0.04087 0.06084 37 13 H 1S 0.00156 0.00420 0.09739 -0.03550 0.04968 38 14 H 1S 0.00039 0.00490 0.09725 -0.04710 0.04861 39 15 C 1S 0.00001 0.05472 0.31873 -0.01914 -0.32434 40 1PX 0.00336 0.02032 0.10334 0.00524 -0.10964 41 1PY 0.00186 0.01206 0.02756 -0.00904 0.00327 42 1PZ 0.00544 0.02904 0.07353 -0.00840 -0.06839 43 16 H 1S -0.00171 0.01171 0.08939 -0.00727 -0.09343 44 17 C 1S 0.01258 0.05405 0.32361 0.01965 -0.33670 45 1PX 0.01456 -0.01268 -0.06399 0.02316 0.07010 46 1PY 0.00216 0.00497 0.01658 0.00257 0.00578 47 1PZ 0.01583 0.02701 0.10664 0.00688 -0.11006 48 18 H 1S 0.00546 0.01275 0.09551 0.01286 -0.09453 49 19 H 1S 0.00671 0.06351 0.06684 -0.00485 -0.08566 50 20 H 1S 0.04423 0.02485 0.09072 -0.01052 -0.12007 51 21 O 1S 0.65861 -0.08282 -0.13514 -0.29082 -0.04335 52 1PX -0.21021 0.01937 0.01480 0.07150 0.03572 53 1PY 0.08494 -0.00945 0.00152 0.02937 0.02073 54 1PZ -0.25070 0.02722 0.01080 0.02787 0.00947 55 22 O 1S 0.06424 0.65822 -0.25113 0.08498 -0.02937 56 1PX -0.00236 -0.03720 0.01160 -0.00307 0.00313 57 1PY -0.00238 -0.01411 0.01226 -0.01767 0.04678 58 1PZ -0.03435 -0.33907 0.05134 -0.00635 -0.00972 6 7 8 9 10 O O O O O Eigenvalues -- -0.98997 -0.95062 -0.92423 -0.89102 -0.80327 1 1 C 1S 0.27414 -0.14134 0.40592 0.13850 -0.13067 2 1PX -0.03551 -0.00156 -0.06222 0.03936 0.11545 3 1PY 0.00552 -0.06289 0.08794 0.08942 0.21857 4 1PZ -0.05771 -0.03680 0.08275 0.17773 0.17325 5 2 C 1S -0.31436 -0.00413 -0.19715 0.33737 -0.02152 6 1PX -0.17327 -0.00705 0.01759 0.09475 -0.11038 7 1PY -0.06394 -0.01012 0.05009 0.00155 -0.00330 8 1PZ 0.00391 -0.03683 0.12323 0.11616 -0.18290 9 3 C 1S -0.32435 -0.03063 0.04620 0.14086 -0.20338 10 1PX 0.19667 0.01200 0.03297 -0.18514 0.07461 11 1PY 0.01621 -0.01240 0.09484 -0.13889 0.00930 12 1PZ 0.16345 0.01611 -0.03433 -0.00069 0.02976 13 4 O 1S -0.01139 -0.01944 0.14067 -0.21485 0.12712 14 1PX 0.23688 0.01083 -0.12009 0.06804 0.00793 15 1PY 0.27645 0.03805 -0.13391 0.07789 0.09617 16 1PZ -0.05679 -0.01904 0.04159 -0.00179 -0.10133 17 5 C 1S 0.08367 -0.22216 0.18646 0.14634 0.27577 18 1PX -0.04543 0.02167 -0.08125 -0.02538 -0.00715 19 1PY -0.08374 -0.09153 -0.23273 -0.15003 -0.02625 20 1PZ -0.05848 0.18959 -0.11040 -0.08417 -0.10484 21 6 O 1S -0.07460 -0.13003 -0.19607 -0.11141 -0.21588 22 1PX -0.01345 0.04000 -0.01733 -0.00366 -0.01542 23 1PY -0.02380 0.22484 -0.02364 -0.03444 -0.20742 24 1PZ -0.00125 -0.33377 -0.11101 -0.05901 0.07804 25 7 C 1S 0.41469 0.05203 -0.34202 0.37351 -0.09350 26 1PX -0.03324 0.00081 -0.03426 0.07582 -0.07209 27 1PY -0.00544 0.00858 -0.03761 0.07002 -0.02775 28 1PZ -0.02729 -0.00490 0.01161 0.00347 -0.04304 29 8 H 1S 0.17399 0.02459 -0.15671 0.18469 -0.06175 30 9 H 1S 0.16929 0.02086 -0.15391 0.17725 -0.06985 31 10 H 1S 0.19225 0.02877 -0.17164 0.19301 -0.03573 32 11 C 1S 0.00004 0.59454 0.20283 0.11018 0.12129 33 1PX -0.00899 0.00656 -0.01209 0.00170 0.01866 34 1PY -0.01241 0.05005 -0.00885 0.00062 -0.05374 35 1PZ -0.01983 -0.02629 -0.04970 -0.02679 -0.14766 36 12 H 1S -0.00412 0.29078 0.08985 0.05154 0.03717 37 13 H 1S -0.00113 0.26272 0.08885 0.05112 0.11248 38 14 H 1S 0.01783 0.26013 0.11386 0.04879 0.09473 39 15 C 1S 0.25262 0.03221 -0.00736 -0.32754 -0.26770 40 1PX -0.03546 0.03468 -0.16131 -0.03517 0.22636 41 1PY 0.01780 -0.00564 0.06153 0.03345 0.04214 42 1PZ 0.06486 -0.06062 0.14583 0.10979 -0.10302 43 16 H 1S 0.10746 0.02121 0.00832 -0.17455 -0.19448 44 17 C 1S -0.04390 0.09125 -0.33762 -0.17081 0.30989 45 1PX -0.16965 -0.01091 -0.03130 0.18319 0.12949 46 1PY -0.00139 0.00903 0.03394 -0.00509 0.02713 47 1PZ -0.04838 -0.02319 -0.01379 0.12153 -0.06896 48 18 H 1S -0.04236 0.05177 -0.15247 -0.08462 0.21745 49 19 H 1S 0.11434 -0.05426 0.19994 0.07589 -0.11226 50 20 H 1S -0.09417 -0.00878 -0.06758 0.17906 -0.05687 51 21 O 1S 0.18762 0.02656 -0.00915 -0.16004 0.20304 52 1PX 0.06731 0.00557 -0.00295 -0.07053 0.09067 53 1PY 0.01661 -0.00259 0.02347 -0.03710 -0.02039 54 1PZ 0.04366 0.00482 -0.01211 -0.01585 0.08073 55 22 O 1S -0.05669 0.29409 -0.13166 -0.13518 -0.23407 56 1PX -0.01462 0.00526 -0.03096 -0.01093 -0.01364 57 1PY -0.02367 -0.03733 -0.08269 -0.06038 -0.00967 58 1PZ -0.01340 0.04809 -0.04362 -0.04466 -0.15186 11 12 13 14 15 O O O O O Eigenvalues -- -0.77252 -0.72573 -0.66847 -0.64554 -0.63038 1 1 C 1S 0.11086 -0.18047 -0.01365 0.13972 -0.06655 2 1PX 0.02652 0.05428 0.18067 -0.27811 -0.00681 3 1PY -0.11782 -0.02848 -0.05781 -0.22617 -0.03579 4 1PZ 0.06070 -0.19483 -0.18593 -0.02321 0.12638 5 2 C 1S 0.24170 0.16384 0.03194 0.03783 0.05074 6 1PX -0.15428 0.05137 -0.27694 0.06140 -0.12322 7 1PY -0.16624 -0.08959 -0.01302 -0.04309 -0.28632 8 1PZ 0.03304 0.20812 -0.09166 -0.18789 0.05009 9 3 C 1S -0.25621 -0.01747 -0.08058 -0.05474 0.00474 10 1PX -0.02416 -0.13769 0.14005 0.06568 0.25899 11 1PY -0.10906 -0.14802 0.26472 -0.06764 -0.01288 12 1PZ 0.08343 0.08372 -0.04504 -0.18151 0.01300 13 4 O 1S 0.26976 0.13897 -0.11252 0.01585 -0.10998 14 1PX 0.06772 0.02398 -0.04237 -0.01680 0.39124 15 1PY 0.25085 0.20480 -0.17488 -0.18246 -0.04970 16 1PZ -0.19582 -0.12623 0.23566 -0.13941 0.12235 17 5 C 1S -0.14786 0.06355 -0.04356 -0.10645 0.05240 18 1PX 0.00110 0.09183 0.13505 -0.15714 -0.13677 19 1PY -0.09666 0.26046 0.10912 0.26198 0.01675 20 1PZ 0.04917 -0.01708 -0.03153 0.03088 0.08891 21 6 O 1S 0.16150 -0.15704 -0.04665 0.01409 0.02624 22 1PX 0.02496 0.00270 0.07361 -0.17211 -0.19450 23 1PY 0.18666 -0.24201 -0.09121 -0.05043 0.09836 24 1PZ -0.12023 0.23669 0.08005 0.27493 0.05624 25 7 C 1S -0.15073 -0.04972 0.01251 0.03112 -0.06837 26 1PX -0.18339 -0.13024 0.11107 0.14636 -0.05376 27 1PY -0.06177 -0.00512 -0.02393 -0.00677 -0.28920 28 1PZ -0.11020 -0.08979 0.17578 -0.05337 0.03610 29 8 H 1S -0.11728 -0.04818 0.06218 -0.03111 -0.13163 30 9 H 1S -0.14811 -0.09776 0.09888 0.08635 0.04627 31 10 H 1S -0.04984 0.01009 -0.08749 0.05747 -0.15440 32 11 C 1S -0.09313 0.13335 0.04699 0.07442 0.04562 33 1PX 0.00892 0.00563 0.03512 -0.09372 -0.19657 34 1PY 0.06024 -0.06213 -0.02386 0.02546 0.14405 35 1PZ 0.15724 -0.25257 -0.08504 -0.23433 -0.03926 36 12 H 1S -0.02232 0.04694 0.01417 0.07534 0.12510 37 13 H 1S -0.07861 0.12477 0.05060 0.02770 -0.13741 38 14 H 1S -0.11336 0.15201 0.03018 0.14312 0.08682 39 15 C 1S -0.17371 0.19193 -0.08541 -0.08035 -0.00916 40 1PX 0.03682 -0.13292 0.18213 -0.18138 0.07390 41 1PY -0.03041 -0.02393 0.05533 -0.01680 -0.11761 42 1PZ 0.16998 -0.05274 0.27431 0.16879 -0.10114 43 16 H 1S -0.15237 0.17671 -0.24331 -0.01117 0.01813 44 17 C 1S -0.06220 -0.22608 -0.10685 0.03517 0.03118 45 1PX 0.08639 -0.14144 -0.08556 0.28157 -0.09251 46 1PY -0.07153 -0.02679 -0.00645 -0.03608 -0.15355 47 1PZ 0.18990 0.10631 0.35570 0.00428 0.02404 48 18 H 1S -0.10151 -0.20545 -0.27430 0.10965 -0.04326 49 19 H 1S 0.09634 -0.16092 -0.12891 0.25005 0.02907 50 20 H 1S 0.21871 0.17834 0.01685 -0.03099 0.19845 51 21 O 1S 0.22489 0.00465 0.07645 0.14574 -0.23732 52 1PX 0.06385 -0.08585 0.16856 0.19893 -0.01953 53 1PY -0.10213 -0.09915 0.17901 -0.10421 0.08141 54 1PZ 0.14919 0.06149 0.03368 0.00713 -0.27587 55 22 O 1S 0.11504 -0.07426 0.06464 0.05128 -0.14044 56 1PX 0.00664 0.05131 0.10747 -0.12373 -0.13644 57 1PY -0.05651 0.15792 0.08875 0.20019 -0.00086 58 1PZ 0.09860 -0.08377 0.04689 0.09095 -0.14355 16 17 18 19 20 O O O O O Eigenvalues -- -0.61671 -0.61509 -0.60670 -0.58696 -0.55258 1 1 C 1S 0.11189 0.08774 0.07101 0.00150 0.04046 2 1PX -0.01286 -0.13092 -0.00273 0.07753 0.01553 3 1PY 0.02208 -0.22780 -0.12674 0.03515 -0.09002 4 1PZ -0.14152 0.11291 -0.01140 -0.13685 0.21862 5 2 C 1S -0.10912 -0.02384 -0.07106 -0.09999 -0.08164 6 1PX 0.02897 -0.04947 0.00872 0.04132 -0.06964 7 1PY 0.09802 -0.01094 -0.00552 0.23692 -0.17118 8 1PZ -0.04849 0.03010 -0.02669 -0.09809 0.34960 9 3 C 1S 0.10255 0.01546 0.03849 0.07806 0.00707 10 1PX 0.04784 -0.09483 0.15452 -0.06459 -0.00349 11 1PY -0.09866 0.18459 -0.14306 -0.07832 0.06365 12 1PZ 0.15503 0.22833 -0.06679 0.02176 0.03405 13 4 O 1S -0.03442 -0.03482 -0.01763 0.05493 0.09973 14 1PX 0.19734 -0.13054 0.19468 -0.09078 -0.22246 15 1PY 0.20615 0.27898 -0.10245 0.01870 -0.17386 16 1PZ -0.01692 0.28544 -0.18419 -0.16607 -0.13318 17 5 C 1S -0.10148 -0.04464 0.00420 0.02981 -0.05550 18 1PX -0.05027 0.04217 0.28210 -0.09224 -0.06812 19 1PY 0.08221 0.10809 0.00385 0.00480 0.02221 20 1PZ -0.15131 0.10452 0.04886 0.14899 -0.05561 21 6 O 1S -0.04856 0.07415 0.02310 0.08825 0.04556 22 1PX -0.09187 0.10839 0.43647 -0.14759 -0.03387 23 1PY -0.18005 0.10658 0.02778 0.30505 -0.02990 24 1PZ -0.00910 0.24448 0.09483 0.16796 0.12125 25 7 C 1S -0.04638 -0.01978 -0.01752 0.01530 0.01712 26 1PX -0.19576 -0.23278 0.07518 0.00967 0.23934 27 1PY -0.07419 0.13459 -0.15252 0.13009 0.11073 28 1PZ -0.09698 0.21309 -0.18528 -0.19636 -0.15431 29 8 H 1S -0.07509 0.18077 -0.17181 -0.03452 -0.05569 30 9 H 1S -0.11671 -0.14734 0.05779 -0.06998 0.07194 31 10 H 1S -0.01034 -0.11117 0.05830 0.16923 0.16828 32 11 C 1S -0.00779 0.04244 0.02517 0.00020 0.01014 33 1PX -0.07402 0.15341 0.40488 -0.11725 0.05229 34 1PY -0.18854 0.15021 0.07120 0.33717 -0.05284 35 1PZ -0.05517 -0.13933 -0.02258 -0.04415 -0.11185 36 12 H 1S -0.12096 0.12789 0.04913 0.23875 -0.02421 37 13 H 1S 0.00937 0.11351 0.22797 -0.12268 0.08143 38 14 H 1S 0.10485 -0.06254 -0.21156 -0.02511 0.02233 39 15 C 1S -0.09144 -0.06736 -0.01531 0.02644 -0.03825 40 1PX 0.14543 0.00777 0.00722 0.20924 0.37141 41 1PY 0.15980 -0.07794 -0.02804 0.09985 -0.05048 42 1PZ 0.22377 0.04118 0.09675 0.15112 -0.10047 43 16 H 1S -0.23896 -0.04126 -0.04660 -0.17777 -0.17545 44 17 C 1S 0.06422 0.08570 0.00740 -0.00968 0.01917 45 1PX 0.02891 0.07030 0.03082 -0.15126 -0.36927 46 1PY 0.09103 -0.02752 -0.00344 0.08794 -0.02262 47 1PZ -0.03830 -0.10872 -0.04027 0.15545 -0.20400 48 18 H 1S 0.06977 0.12720 0.04273 -0.14560 0.00621 49 19 H 1S 0.00041 0.21968 0.07435 -0.10161 0.13835 50 20 H 1S -0.12963 0.02116 -0.04050 -0.22519 0.20974 51 21 O 1S -0.27325 -0.08757 -0.12491 -0.03483 -0.01557 52 1PX -0.27721 -0.20223 -0.00426 -0.13376 -0.07941 53 1PY 0.03022 0.20797 -0.08218 -0.07082 0.03416 54 1PZ -0.22717 0.09464 -0.24677 -0.03651 0.03676 55 22 O 1S 0.26423 -0.11001 -0.09451 -0.17075 0.08868 56 1PX 0.00499 0.01205 0.23221 -0.12135 -0.06205 57 1PY 0.09115 0.08122 0.00218 0.02509 0.01396 58 1PZ 0.31852 -0.09989 -0.13309 -0.22248 0.18562 21 22 23 24 25 O O O O O Eigenvalues -- -0.54160 -0.53382 -0.53031 -0.52013 -0.51096 1 1 C 1S 0.08012 0.03133 -0.05728 0.01562 -0.01562 2 1PX 0.08716 0.04231 -0.05860 0.10583 -0.07923 3 1PY 0.02105 0.23868 0.01075 0.22407 -0.07243 4 1PZ -0.08099 -0.05734 0.04837 0.06723 0.39479 5 2 C 1S 0.00544 0.02139 0.06798 0.04508 0.01267 6 1PX 0.05694 0.11819 -0.04887 -0.13205 0.06460 7 1PY 0.10297 0.03024 0.12291 -0.09202 0.27050 8 1PZ 0.20179 0.10747 -0.12347 -0.09666 -0.19061 9 3 C 1S -0.01642 -0.01093 0.00880 -0.01223 0.04748 10 1PX -0.20337 -0.06850 -0.14387 0.13521 -0.09630 11 1PY 0.07059 -0.13415 0.20272 0.12431 -0.08644 12 1PZ 0.07950 -0.09090 0.18291 0.02937 -0.06238 13 4 O 1S -0.02067 -0.01466 -0.05152 -0.01945 -0.04766 14 1PX 0.15623 0.11396 0.09481 -0.06756 0.12877 15 1PY -0.02768 0.03704 0.02134 -0.02805 0.05947 16 1PZ 0.03321 0.06826 0.00804 -0.01212 0.05006 17 5 C 1S -0.00907 0.02467 -0.00466 0.06736 -0.03459 18 1PX 0.23389 -0.24013 -0.20813 0.03231 0.10301 19 1PY -0.04166 -0.01917 0.03581 -0.08436 -0.06333 20 1PZ -0.05584 -0.12454 0.03630 -0.25243 -0.07743 21 6 O 1S 0.04563 0.03693 -0.01418 0.01653 0.07808 22 1PX 0.00081 0.01156 -0.01246 -0.00345 0.04914 23 1PY 0.08342 0.06776 -0.02000 -0.03391 -0.01708 24 1PZ 0.13125 0.16349 -0.04397 0.16326 0.15825 25 7 C 1S 0.00430 0.00490 -0.00699 -0.01314 0.00692 26 1PX 0.14079 -0.03849 0.15634 -0.03924 -0.08489 27 1PY -0.32951 -0.17802 -0.27113 0.20119 -0.09749 28 1PZ -0.01424 0.28009 -0.27500 -0.22021 0.03921 29 8 H 1S -0.17603 0.07469 -0.29730 -0.02511 -0.00857 30 9 H 1S 0.20313 0.09995 0.14274 -0.14635 -0.00176 31 10 H 1S -0.09069 -0.24273 0.09482 0.20492 -0.06729 32 11 C 1S -0.00924 -0.00599 0.00681 -0.01035 0.01078 33 1PX -0.25741 0.32376 0.22403 0.01061 -0.08136 34 1PY 0.17407 0.23167 -0.07990 0.35113 -0.04040 35 1PZ -0.08351 -0.07108 0.03344 -0.09269 -0.15254 36 12 H 1S 0.13708 0.16041 -0.06576 0.26042 -0.00788 37 13 H 1S -0.18923 0.16004 0.15459 -0.06346 -0.01135 38 14 H 1S 0.11851 -0.23072 -0.10995 -0.09470 0.11540 39 15 C 1S -0.01044 0.03685 0.00705 -0.00274 -0.00839 40 1PX -0.03225 0.06202 -0.08672 -0.20581 0.14428 41 1PY 0.10535 0.13189 -0.03007 -0.06162 -0.15466 42 1PZ 0.07151 -0.02559 -0.07780 -0.12276 -0.29265 43 16 H 1S -0.03819 -0.03262 0.09423 0.18557 0.07784 44 17 C 1S 0.01023 -0.02091 -0.00063 -0.00758 0.01349 45 1PX 0.06339 -0.08983 0.05658 0.15669 -0.20453 46 1PY 0.11504 0.08917 0.02042 -0.07648 -0.01810 47 1PZ -0.23931 -0.07110 0.17316 0.06215 0.27313 48 18 H 1S 0.18648 0.00576 -0.08752 0.00911 -0.25894 49 19 H 1S -0.03842 -0.11477 0.01380 -0.10015 0.22539 50 20 H 1S 0.02835 0.01588 -0.07872 0.05110 -0.23543 51 21 O 1S 0.08898 0.07530 0.00165 -0.06068 0.05784 52 1PX -0.05523 0.12983 -0.19568 0.00242 0.04206 53 1PY 0.07742 -0.21507 0.34804 0.21130 -0.15099 54 1PZ 0.32683 0.04881 0.27430 -0.12276 0.04987 55 22 O 1S 0.03966 0.13128 -0.01436 0.19749 0.07354 56 1PX 0.34560 -0.29179 -0.31664 0.13872 0.18826 57 1PY -0.02779 0.04311 0.04055 -0.06004 -0.13193 58 1PZ 0.03777 0.25267 0.00884 0.34030 0.17794 26 27 28 29 30 O O O O O Eigenvalues -- -0.48933 -0.48466 -0.42896 -0.42256 -0.41412 1 1 C 1S 0.00442 0.01522 0.02292 -0.01359 0.03037 2 1PX 0.09289 -0.03982 -0.05859 0.04530 -0.00996 3 1PY 0.11925 -0.05265 0.03624 -0.05757 0.10436 4 1PZ -0.05982 -0.00912 0.13036 -0.05774 0.03686 5 2 C 1S 0.05019 0.03546 0.13115 -0.04092 -0.01119 6 1PX -0.04749 0.12736 -0.05088 0.01993 -0.06974 7 1PY 0.00075 0.05436 0.18614 -0.02639 -0.05257 8 1PZ 0.06276 0.14961 0.12848 -0.02078 -0.03365 9 3 C 1S -0.00400 0.09476 -0.01401 0.01224 -0.02607 10 1PX 0.05825 -0.06734 0.02573 -0.02512 0.02265 11 1PY 0.04672 0.10008 -0.00843 0.00954 0.01473 12 1PZ -0.04315 -0.20757 0.01179 0.00534 0.02526 13 4 O 1S -0.05704 -0.22099 0.01570 -0.00672 0.01900 14 1PX 0.05078 0.30204 -0.18762 -0.36344 -0.12238 15 1PY 0.00043 -0.06550 0.27586 0.39288 0.07472 16 1PZ 0.05103 0.34139 -0.12265 0.45787 0.19555 17 5 C 1S -0.08055 -0.00054 -0.02277 0.00874 0.00555 18 1PX -0.03442 -0.01115 0.01704 -0.00068 0.00018 19 1PY -0.19444 0.07155 0.05509 -0.01225 -0.01151 20 1PZ 0.10596 0.01194 0.01861 -0.00581 -0.01048 21 6 O 1S 0.25519 -0.06164 -0.03407 0.00576 0.00174 22 1PX 0.03417 0.02452 -0.05604 -0.21463 0.69859 23 1PY 0.36998 -0.06952 0.10128 -0.04729 0.03743 24 1PZ 0.33454 -0.08903 -0.05215 0.00202 0.02675 25 7 C 1S -0.00723 0.00109 -0.01638 0.00171 0.00121 26 1PX -0.07645 -0.29589 0.03848 0.15464 0.07448 27 1PY 0.04566 0.10884 -0.08156 -0.17210 -0.02196 28 1PZ -0.08166 -0.33080 0.01335 -0.18627 -0.06685 29 8 H 1S -0.01511 -0.08797 -0.05072 -0.25615 -0.07621 30 9 H 1S -0.07970 -0.28994 0.09006 0.16147 0.04383 31 10 H 1S 0.06188 0.23518 -0.04275 0.09071 0.04855 32 11 C 1S -0.01927 0.01091 -0.02209 0.00120 -0.01046 33 1PX 0.02000 0.02493 -0.02121 0.05593 -0.26150 34 1PY -0.33502 0.03887 0.00824 0.01173 0.00592 35 1PZ -0.28515 0.07577 0.07644 -0.01504 0.00342 36 12 H 1S -0.23877 0.02804 -0.01065 0.00851 0.01191 37 13 H 1S 0.16880 -0.02283 -0.01358 0.05781 -0.21967 38 14 H 1S 0.21693 -0.05129 -0.01604 -0.05124 0.19792 39 15 C 1S 0.00687 0.00983 -0.00856 0.00136 -0.01504 40 1PX -0.09550 0.10333 -0.01059 -0.00404 -0.02512 41 1PY 0.16020 0.03925 0.24821 -0.13400 0.08004 42 1PZ -0.00486 0.01341 -0.19085 0.09292 -0.05405 43 16 H 1S 0.03382 -0.07393 0.04412 -0.01414 0.01882 44 17 C 1S -0.03580 -0.00753 -0.01335 0.00579 0.01475 45 1PX 0.07453 -0.10761 -0.04275 0.02625 0.02367 46 1PY 0.13402 0.04772 0.34630 -0.13473 0.01482 47 1PZ -0.02795 -0.11823 0.02877 -0.03666 0.02323 48 18 H 1S 0.04416 0.03101 -0.01504 0.02531 -0.00297 49 19 H 1S -0.11235 0.04642 0.09759 -0.03832 -0.00294 50 20 H 1S 0.06342 0.03467 0.03873 -0.02236 0.02205 51 21 O 1S 0.00793 0.14967 -0.02007 0.00429 -0.01054 52 1PX 0.13971 0.34637 0.37326 0.14434 -0.07104 53 1PY 0.08191 -0.00082 0.30643 -0.30648 -0.21483 54 1PZ -0.06938 0.14832 -0.33700 -0.20253 -0.03524 55 22 O 1S -0.04103 -0.01144 -0.00941 0.00191 0.00580 56 1PX -0.07790 -0.03967 0.10766 0.06917 -0.35176 57 1PY -0.32578 0.13095 0.36688 -0.18532 0.23874 58 1PZ -0.00702 -0.03439 -0.03891 -0.00607 0.06022 31 32 33 34 35 O O O V V Eigenvalues -- -0.40700 -0.38660 -0.38447 -0.06005 -0.01146 1 1 C 1S 0.06385 0.01171 -0.12483 0.08556 -0.08108 2 1PX -0.00342 -0.38643 -0.38132 0.48902 -0.14769 3 1PY 0.18616 0.33402 -0.01789 -0.30152 0.05154 4 1PZ 0.09785 -0.11492 -0.05629 0.16943 -0.03029 5 2 C 1S -0.02811 -0.02861 0.03961 -0.09608 -0.02128 6 1PX -0.18484 0.41687 -0.10213 0.33943 0.12782 7 1PY -0.09140 -0.37782 -0.12870 -0.35417 -0.09442 8 1PZ -0.05720 -0.21925 -0.03233 -0.26257 -0.01685 9 3 C 1S -0.04950 0.03906 -0.06312 0.01579 -0.05308 10 1PX 0.07010 -0.04846 0.07681 0.12301 0.13207 11 1PY 0.03917 -0.02703 0.03819 -0.16020 -0.09599 12 1PZ 0.02093 -0.02297 0.03047 -0.15978 -0.09338 13 4 O 1S -0.00240 0.00343 0.01159 -0.00586 0.00272 14 1PX 0.04875 -0.07823 -0.00768 -0.07273 -0.03514 15 1PY -0.14970 0.10728 -0.05870 0.07937 0.02950 16 1PZ 0.21358 -0.00201 0.11165 0.07664 0.06746 17 5 C 1S 0.00910 0.03134 -0.05976 -0.00805 0.12028 18 1PX -0.01017 -0.02084 0.01713 0.15211 -0.22315 19 1PY -0.02305 -0.04663 0.09218 -0.05636 -0.00716 20 1PZ -0.00747 -0.02368 0.05260 0.00260 -0.05167 21 6 O 1S 0.00419 0.01266 -0.02353 0.01858 -0.02252 22 1PX -0.23769 0.08515 -0.00309 -0.08349 0.10118 23 1PY 0.28904 0.14026 -0.23140 -0.04664 0.07257 24 1PZ -0.00332 0.02721 -0.02673 -0.00755 0.01935 25 7 C 1S 0.00806 -0.00388 -0.00109 0.00465 -0.00014 26 1PX 0.02696 0.01653 0.03211 -0.00603 0.00378 27 1PY 0.04006 -0.02996 0.02741 -0.01323 0.00133 28 1PZ -0.04831 -0.01150 -0.02519 -0.00580 -0.00146 29 8 H 1S -0.01574 -0.02961 -0.01249 -0.02308 -0.01431 30 9 H 1S -0.03125 0.03179 -0.00787 0.01455 0.00446 31 10 H 1S 0.05811 -0.00201 0.03299 0.00633 0.00876 32 11 C 1S -0.00051 -0.00429 -0.01841 -0.01418 0.01217 33 1PX 0.11224 0.00549 0.01337 -0.00005 -0.03622 34 1PY -0.10959 -0.03950 0.12418 0.01507 -0.01363 35 1PZ 0.02709 -0.00749 0.02401 -0.01571 0.03393 36 12 H 1S -0.10123 -0.03621 0.09917 0.01386 -0.01416 37 13 H 1S 0.11427 0.00697 -0.03933 0.01047 -0.00666 38 14 H 1S -0.03400 0.03059 -0.06281 -0.01536 0.01732 39 15 C 1S -0.02910 0.04568 0.01096 0.05365 0.00862 40 1PX -0.06539 0.13105 -0.01782 0.00792 0.06435 41 1PY 0.13076 0.13777 0.48384 0.22776 -0.56522 42 1PZ -0.12567 0.01363 -0.13549 -0.06705 0.19529 43 16 H 1S 0.06336 -0.11858 -0.03420 0.04808 0.01641 44 17 C 1S 0.01174 0.03739 0.03235 -0.06516 0.00297 45 1PX 0.04146 -0.11683 -0.01992 0.02994 -0.01518 46 1PY 0.08252 -0.30367 0.37677 0.23119 0.62213 47 1PZ 0.07024 0.04502 0.11543 0.00022 0.07709 48 18 H 1S -0.02018 -0.11079 -0.04905 -0.03978 0.01983 49 19 H 1S 0.00276 0.00873 0.13684 0.01444 -0.07028 50 20 H 1S 0.05000 0.01966 0.12481 -0.00573 0.09590 51 21 O 1S -0.01345 0.01233 -0.01880 -0.00303 -0.00624 52 1PX -0.28920 0.06451 -0.13710 -0.09399 -0.07437 53 1PY -0.38109 0.24178 -0.14507 0.13434 0.07168 54 1PZ 0.11724 0.07928 0.02584 0.15171 0.07392 55 22 O 1S 0.00275 0.00811 -0.01981 -0.00593 0.00811 56 1PX 0.28749 0.22089 0.03864 -0.12896 0.15170 57 1PY 0.48951 0.07177 -0.42396 0.06105 -0.01376 58 1PZ -0.04196 -0.02901 -0.04508 0.02224 0.02933 36 37 38 39 40 V V V V V Eigenvalues -- 0.02794 0.03490 0.03830 0.04092 0.09081 1 1 C 1S -0.08788 0.03970 -0.06262 -0.04581 0.32725 2 1PX -0.17239 0.20913 0.04868 0.06007 0.13820 3 1PY -0.00198 -0.09643 -0.14007 -0.14640 0.46358 4 1PZ -0.06821 0.09716 0.00134 -0.01886 0.10399 5 2 C 1S -0.00642 -0.02592 -0.14155 0.12128 -0.01314 6 1PX 0.18066 0.25084 -0.14358 0.11611 0.05855 7 1PY -0.08796 -0.15546 -0.16183 0.14113 -0.04022 8 1PZ -0.03854 -0.09171 -0.09430 0.06790 -0.00999 9 3 C 1S -0.08550 -0.06681 0.26678 -0.22011 -0.01152 10 1PX -0.14340 -0.30033 -0.12707 0.08216 -0.00435 11 1PY 0.20070 0.30465 0.26266 -0.22175 0.02632 12 1PZ 0.27282 0.44518 -0.06898 0.07715 0.02474 13 4 O 1S 0.03759 0.06215 -0.17475 0.15499 -0.00283 14 1PX 0.10806 0.17161 -0.17980 0.16980 -0.00209 15 1PY -0.08725 -0.12438 0.00949 -0.01154 -0.01122 16 1PZ -0.01564 -0.03605 -0.27493 0.23328 -0.00534 17 5 C 1S 0.15978 -0.05539 0.23747 0.24377 -0.43369 18 1PX 0.60700 -0.38278 -0.07586 -0.08972 0.17179 19 1PY -0.10960 0.00647 0.19405 0.24228 0.29748 20 1PZ -0.15440 0.08327 -0.08978 -0.08782 0.21752 21 6 O 1S -0.03260 0.03601 -0.16638 -0.18995 -0.08112 22 1PX -0.19554 0.11416 0.04326 0.04338 -0.05479 23 1PY 0.14885 -0.09369 0.22535 0.24846 -0.13259 24 1PZ 0.02497 -0.02931 0.19267 0.22639 0.23604 25 7 C 1S -0.02899 -0.04625 0.12656 -0.11408 0.00326 26 1PX 0.06588 0.10569 -0.29726 0.26584 -0.00762 27 1PY 0.05056 0.08129 -0.23624 0.21007 -0.00759 28 1PZ 0.00782 0.01240 -0.04203 0.03691 -0.00154 29 8 H 1S 0.02064 0.03355 0.01638 -0.01144 0.00236 30 9 H 1S -0.02070 -0.03024 0.01811 -0.01679 -0.00189 31 10 H 1S 0.00354 0.00202 -0.03987 0.03350 0.00106 32 11 C 1S 0.01400 -0.01001 0.10140 0.14968 0.12184 33 1PX -0.01293 0.01874 -0.04236 0.00113 -0.03775 34 1PY -0.01455 0.00771 -0.05897 -0.08818 -0.08067 35 1PZ 0.03591 -0.05543 0.35578 0.39822 0.31705 36 12 H 1S -0.02497 0.01495 -0.02568 -0.03103 0.06064 37 13 H 1S 0.04207 -0.03462 0.02072 -0.01106 0.00639 38 14 H 1S -0.02456 0.01171 0.02505 0.02218 -0.03780 39 15 C 1S 0.00875 0.04876 0.00130 0.01496 -0.05685 40 1PX 0.02421 0.02448 -0.01896 0.00354 0.06909 41 1PY -0.14074 0.04050 0.06170 0.11429 -0.15300 42 1PZ 0.04050 0.02255 -0.00286 -0.03916 -0.01736 43 16 H 1S -0.01709 0.02943 -0.00246 -0.01110 0.09361 44 17 C 1S 0.03372 0.00707 -0.01686 -0.00120 -0.00967 45 1PX 0.00940 0.05945 -0.00263 0.02091 0.02091 46 1PY 0.16404 0.09811 0.01692 -0.11933 0.07378 47 1PZ 0.05212 0.04444 -0.00273 -0.01762 0.01473 48 18 H 1S -0.01887 -0.02035 -0.00037 -0.00425 -0.00182 49 19 H 1S 0.05983 -0.05169 0.02107 0.04597 0.02802 50 20 H 1S 0.02979 -0.01888 0.06252 -0.07492 0.00583 51 21 O 1S -0.00882 -0.01230 0.02316 -0.01922 -0.00175 52 1PX 0.10220 0.19604 0.04058 -0.02152 0.00590 53 1PY -0.11446 -0.17799 -0.14139 0.11635 -0.01150 54 1PZ -0.14739 -0.22892 0.00849 -0.01729 -0.00873 55 22 O 1S 0.00776 -0.00656 -0.00878 -0.01077 -0.02054 56 1PX -0.36306 0.21861 0.05047 0.06105 -0.07440 57 1PY 0.05885 -0.00234 -0.11116 -0.13625 -0.11971 58 1PZ 0.09097 -0.03356 0.13815 0.14633 -0.09085 41 42 43 44 45 V V V V V Eigenvalues -- 0.10215 0.11950 0.12168 0.12477 0.14235 1 1 C 1S -0.04141 -0.21215 -0.12158 -0.01458 -0.07700 2 1PX -0.03509 -0.07199 -0.02652 0.01431 0.12518 3 1PY 0.03583 0.04679 0.02274 0.00476 0.16585 4 1PZ 0.09412 0.41185 0.19164 -0.04653 0.26344 5 2 C 1S -0.22404 -0.00356 -0.07729 -0.32051 -0.00259 6 1PX -0.38219 0.02386 0.21601 0.02583 0.08239 7 1PY -0.24083 0.01329 0.11756 -0.08172 0.01312 8 1PZ -0.07031 0.06267 0.25221 0.40247 0.04665 9 3 C 1S 0.46097 -0.19241 0.18852 0.01154 -0.02572 10 1PX -0.22972 -0.10057 0.37801 -0.04037 0.04431 11 1PY -0.28776 -0.15039 0.34190 -0.27684 0.04142 12 1PZ 0.08562 0.03983 -0.09493 0.15887 -0.00306 13 4 O 1S 0.10260 0.00310 -0.04741 0.02391 -0.00870 14 1PX 0.20732 -0.13539 0.12623 -0.13875 -0.01052 15 1PY 0.14656 -0.20437 0.30451 -0.18978 0.00221 16 1PZ 0.04227 0.08446 -0.16902 0.08369 -0.01253 17 5 C 1S -0.00183 0.02582 0.02008 0.01348 -0.03286 18 1PX 0.04043 0.04354 0.01214 -0.00093 0.03838 19 1PY -0.00412 -0.14917 -0.08549 0.03210 0.49906 20 1PZ 0.02912 0.24831 0.13176 -0.04490 -0.29878 21 6 O 1S -0.00104 0.02188 0.01384 -0.00238 -0.06311 22 1PX -0.01274 -0.02900 -0.01167 0.00440 0.03375 23 1PY -0.00863 -0.12534 -0.06678 0.03279 0.26114 24 1PZ 0.01360 0.11261 0.05451 -0.03907 -0.30157 25 7 C 1S -0.11728 0.07396 -0.08377 0.05486 0.00349 26 1PX 0.24235 -0.16550 0.18137 -0.15487 -0.00806 27 1PY 0.20716 -0.15503 0.18476 -0.13925 -0.00575 28 1PZ 0.02681 -0.00134 -0.00831 0.00474 -0.00246 29 8 H 1S -0.00431 0.00959 -0.01693 0.01014 0.00052 30 9 H 1S 0.01732 -0.02522 0.04484 -0.01328 0.00097 31 10 H 1S -0.02777 0.07259 -0.11096 0.08351 -0.00255 32 11 C 1S 0.01682 0.04392 0.01270 -0.01540 -0.08154 33 1PX 0.00843 -0.01452 -0.01622 0.00675 0.03789 34 1PY -0.01096 -0.04569 -0.01797 0.01527 0.15973 35 1PZ 0.01287 0.11774 0.05897 -0.04010 -0.26064 36 12 H 1S 0.00266 0.05354 0.02851 -0.01562 -0.19060 37 13 H 1S -0.01102 0.00394 0.01413 -0.00148 0.00067 38 14 H 1S -0.00650 -0.01854 -0.00726 0.00682 0.05765 39 15 C 1S -0.05999 0.14609 0.15917 0.08196 0.00424 40 1PX -0.14627 -0.23908 0.03982 0.25387 -0.13953 41 1PY 0.00478 0.12883 0.08232 0.02105 0.06250 42 1PZ 0.12832 0.43917 0.17588 -0.08746 0.27512 43 16 H 1S 0.02507 -0.01528 0.03441 0.11199 0.07992 44 17 C 1S 0.08658 0.11793 0.10789 0.12440 0.09510 45 1PX -0.10736 -0.18881 0.16432 0.45022 -0.15048 46 1PY 0.07858 -0.04337 -0.07541 -0.04543 -0.01941 47 1PZ 0.04078 0.06367 0.21764 0.38629 0.06345 48 18 H 1S 0.03355 0.08290 0.03015 0.00269 0.06269 49 19 H 1S -0.04292 -0.13350 -0.03073 0.07337 0.10960 50 20 H 1S -0.07309 -0.03551 0.08650 -0.06482 0.00029 51 21 O 1S -0.06138 0.03039 -0.06573 -0.05396 -0.00256 52 1PX 0.25472 -0.04102 0.01027 0.12007 -0.01225 53 1PY 0.04907 0.07796 -0.15896 0.06663 -0.01352 54 1PZ 0.15882 -0.09865 0.19015 0.06069 0.00279 55 22 O 1S -0.01167 -0.08801 -0.04708 0.01204 0.08765 56 1PX -0.01441 0.01228 0.01115 -0.00456 -0.03621 57 1PY 0.00572 0.07473 0.04244 -0.01044 -0.16328 58 1PZ 0.02532 0.18114 0.09776 -0.01869 -0.16642 46 47 48 49 50 V V V V V Eigenvalues -- 0.16173 0.16817 0.17195 0.17768 0.17939 1 1 C 1S 0.14580 -0.05272 0.16003 -0.13493 -0.30542 2 1PX -0.02550 0.05160 0.04913 0.04003 0.27552 3 1PY -0.15967 0.11626 0.05017 0.06062 0.18754 4 1PZ -0.10280 -0.01415 -0.13970 0.10380 -0.27736 5 2 C 1S -0.00506 0.25920 -0.15374 -0.25585 -0.00556 6 1PX 0.17285 -0.02418 0.05444 -0.00973 0.03287 7 1PY 0.08685 0.02646 0.09043 0.32560 -0.03488 8 1PZ 0.07550 -0.15213 -0.01492 -0.28590 0.04954 9 3 C 1S 0.06923 0.15297 -0.02772 0.03898 -0.01466 10 1PX 0.28904 0.34777 -0.05461 -0.01343 -0.00709 11 1PY -0.04606 -0.09340 -0.01116 -0.12107 0.02194 12 1PZ 0.27113 0.39760 -0.04656 0.09742 -0.02826 13 4 O 1S 0.00417 0.01771 0.00187 0.02580 -0.00521 14 1PX -0.11173 -0.12075 0.01324 -0.00035 -0.00424 15 1PY -0.08373 -0.09748 0.00372 -0.02900 0.00484 16 1PZ -0.01859 -0.01429 0.00876 0.02848 -0.00611 17 5 C 1S -0.09193 0.10768 0.24988 -0.07315 0.04270 18 1PX -0.04498 0.02976 0.06464 -0.01482 -0.05874 19 1PY -0.09994 0.08450 0.17462 -0.01146 -0.07678 20 1PZ -0.17804 0.21840 0.46839 -0.12267 0.05829 21 6 O 1S -0.00507 0.00791 0.01614 -0.00504 0.02345 22 1PX 0.00453 0.00197 -0.00560 -0.00028 0.02001 23 1PY -0.02112 0.00382 0.00858 0.01623 0.00948 24 1PZ 0.09763 -0.08974 -0.18381 0.02997 0.00417 25 7 C 1S -0.00229 -0.02821 0.00517 -0.01685 0.01003 26 1PX -0.09295 -0.09923 0.01126 0.00362 -0.00498 27 1PY -0.08827 -0.10529 0.00765 -0.03002 0.00841 28 1PZ 0.02411 0.05786 -0.00503 0.05265 -0.01968 29 8 H 1S 0.01473 0.01570 -0.00123 -0.00693 0.00176 30 9 H 1S 0.00604 0.00703 -0.00523 -0.02509 0.00777 31 10 H 1S 0.08549 0.14303 -0.01227 0.07819 -0.02767 32 11 C 1S 0.00684 -0.01644 -0.00135 0.01853 0.02377 33 1PX -0.01653 -0.01412 0.03137 0.02077 -0.07404 34 1PY -0.05162 0.07966 0.18051 -0.11050 -0.28907 35 1PZ 0.08147 -0.06193 -0.13087 -0.00436 -0.08393 36 12 H 1S 0.06309 -0.08283 -0.20506 0.10070 0.26683 37 13 H 1S 0.01185 0.03430 0.00847 -0.07115 -0.08646 38 14 H 1S -0.00838 0.01395 0.06174 -0.05017 -0.24043 39 15 C 1S -0.35467 0.16566 -0.22809 0.23979 -0.16162 40 1PX -0.29721 0.05650 -0.04160 0.02235 -0.09409 41 1PY 0.00882 -0.04414 -0.01299 0.00359 0.00161 42 1PZ -0.04597 -0.03534 -0.04043 0.06406 0.09166 43 16 H 1S 0.05213 -0.13486 0.13290 -0.13760 0.11056 44 17 C 1S 0.38221 -0.27951 0.25621 0.00575 0.09889 45 1PX -0.26325 -0.02041 -0.00452 0.19605 -0.13057 46 1PY -0.00598 0.00952 0.00992 -0.02825 0.00184 47 1PZ 0.02660 -0.11349 -0.07936 -0.21904 0.03824 48 18 H 1S -0.17796 0.14886 -0.28240 -0.27269 0.01669 49 19 H 1S -0.16567 0.14248 -0.00619 0.09060 0.60904 50 20 H 1S 0.05043 -0.11849 0.21060 0.59171 -0.04596 51 21 O 1S -0.13875 -0.19208 0.02427 -0.03452 0.01133 52 1PX 0.15784 0.23430 -0.02585 0.06747 -0.01809 53 1PY -0.06961 -0.09577 0.02174 0.01778 0.00085 54 1PZ 0.19364 0.26741 -0.03637 0.03899 -0.01497 55 22 O 1S 0.07503 -0.08732 -0.18664 0.04732 -0.02229 56 1PX -0.01071 0.02013 0.03695 -0.01007 0.02964 57 1PY 0.01328 -0.01125 -0.02704 0.00216 0.02876 58 1PZ -0.15884 0.18067 0.38927 -0.09967 0.04478 51 52 53 54 55 V V V V V Eigenvalues -- 0.18271 0.18628 0.18835 0.18918 0.19007 1 1 C 1S -0.15440 -0.12285 -0.00659 0.02346 -0.08259 2 1PX 0.09796 0.09805 -0.03796 0.06240 -0.06483 3 1PY 0.06993 0.04807 -0.02222 0.03110 -0.02561 4 1PZ -0.10200 -0.09110 0.00335 -0.01657 0.02055 5 2 C 1S -0.01384 -0.07479 0.01582 -0.04521 0.07436 6 1PX 0.00822 0.01311 -0.01463 0.02694 -0.03806 7 1PY 0.00362 0.02529 -0.00993 -0.01674 0.04869 8 1PZ -0.00251 -0.00218 -0.01881 0.05603 -0.10837 9 3 C 1S -0.00035 -0.01123 0.01339 -0.03503 -0.00715 10 1PX -0.00103 -0.04855 -0.03074 -0.03668 0.03769 11 1PY 0.00015 -0.00198 0.06886 -0.01611 -0.06498 12 1PZ -0.00148 -0.03826 -0.06067 0.01421 0.11024 13 4 O 1S -0.00033 0.00264 -0.00618 -0.00090 0.00868 14 1PX -0.00585 0.04551 0.06115 0.01676 -0.02025 15 1PY -0.00082 0.01937 0.04508 -0.07867 -0.09179 16 1PZ -0.00188 0.00913 -0.07517 0.00915 0.04299 17 5 C 1S -0.06974 -0.08183 0.01024 -0.00939 -0.02153 18 1PX -0.01463 -0.06264 0.00272 -0.00082 -0.01778 19 1PY -0.15163 -0.14300 -0.01222 0.02562 -0.08384 20 1PZ -0.02071 -0.04254 -0.00936 0.02250 -0.05921 21 6 O 1S 0.00400 0.00548 0.00074 -0.00116 0.00319 22 1PX -0.06638 0.04499 -0.00358 0.00222 0.01126 23 1PY -0.09797 -0.10601 0.00552 -0.00390 -0.02829 24 1PZ 0.08842 0.10106 -0.00099 -0.00270 0.04576 25 7 C 1S 0.00441 -0.02681 -0.07355 0.01068 0.00959 26 1PX -0.00689 0.07777 -0.11903 -0.35339 -0.20650 27 1PY 0.00456 -0.05578 0.08254 0.40824 0.23017 28 1PZ -0.01547 0.09778 0.58608 0.00138 -0.23048 29 8 H 1S 0.00414 -0.00161 -0.46549 -0.34939 -0.03106 30 9 H 1S 0.00901 -0.09782 0.05363 0.50338 0.33695 31 10 H 1S -0.01685 0.11292 0.51718 -0.14504 -0.27500 32 11 C 1S -0.15316 -0.05505 -0.02009 0.03741 -0.01935 33 1PX 0.47817 -0.40092 0.02951 -0.01145 -0.11238 34 1PY 0.23787 0.37714 -0.03246 0.03044 0.08462 35 1PZ 0.23703 0.16532 0.00237 -0.01092 0.05625 36 12 H 1S -0.07686 -0.33090 0.04626 -0.05517 -0.06688 37 13 H 1S -0.16531 0.57366 -0.02607 -0.00323 0.15956 38 14 H 1S 0.65541 -0.02764 0.01943 -0.02047 -0.01392 39 15 C 1S -0.03597 0.01384 -0.10674 0.14594 -0.16419 40 1PX -0.02581 -0.09375 0.14978 -0.24894 0.33571 41 1PY -0.02529 -0.01171 0.05159 -0.08336 0.11561 42 1PZ 0.04659 -0.02157 0.10051 -0.17019 0.25371 43 16 H 1S 0.01328 -0.08970 0.24581 -0.38401 0.50470 44 17 C 1S 0.01906 0.02475 -0.04396 0.08167 -0.09680 45 1PX -0.03477 -0.03501 -0.00934 -0.00065 0.02891 46 1PY 0.00894 -0.02244 -0.00783 0.01451 -0.02003 47 1PZ 0.00789 0.06054 -0.02633 0.08352 -0.18408 48 18 H 1S 0.00981 0.03277 0.01662 0.00225 -0.08264 49 19 H 1S 0.24561 0.20336 -0.02901 0.04181 -0.00309 50 20 H 1S 0.01473 0.07482 -0.00748 -0.00465 0.02442 51 21 O 1S 0.00051 0.01987 0.02174 0.00626 -0.03599 52 1PX -0.00055 -0.01777 -0.03227 -0.00968 0.04360 53 1PY 0.00057 0.01248 -0.01643 0.00937 -0.00126 54 1PZ -0.00075 -0.02801 -0.02202 -0.01979 0.03452 55 22 O 1S 0.01864 0.02856 0.00180 -0.00625 0.02320 56 1PX -0.00313 0.01275 -0.00156 0.00225 -0.00094 57 1PY 0.04445 0.03844 0.00321 -0.00668 0.02175 58 1PZ -0.05103 -0.07218 -0.00017 0.00786 -0.04459 56 57 58 V V V Eigenvalues -- 0.19492 0.20131 0.20440 1 1 C 1S 0.09331 -0.05656 0.00320 2 1PX -0.01407 0.00865 -0.00316 3 1PY -0.05140 -0.00288 0.00027 4 1PZ -0.07886 -0.03860 0.00590 5 2 C 1S -0.21973 -0.00283 0.01620 6 1PX 0.09600 0.00501 -0.00087 7 1PY 0.19480 0.01227 0.00776 8 1PZ -0.16616 -0.01214 -0.01281 9 3 C 1S -0.01973 0.01048 0.01590 10 1PX -0.03135 0.01583 0.04333 11 1PY -0.04752 0.00699 -0.03882 12 1PZ 0.03234 0.00500 0.07929 13 4 O 1S 0.01044 0.00024 0.01948 14 1PX 0.01022 -0.02933 -0.06413 15 1PY -0.01966 0.00640 -0.05831 16 1PZ 0.02907 -0.01698 -0.01123 17 5 C 1S 0.03452 -0.06227 0.00622 18 1PX 0.00503 -0.02076 0.00201 19 1PY 0.01368 -0.13680 0.01298 20 1PZ 0.04730 -0.05047 0.00398 21 6 O 1S 0.00201 0.01859 -0.00225 22 1PX -0.00249 -0.01723 0.00341 23 1PY 0.00685 -0.06499 0.00587 24 1PZ -0.02210 0.14502 -0.01439 25 7 C 1S 0.00401 0.07445 0.61053 26 1PX -0.01215 0.01685 0.13321 27 1PY 0.03261 -0.01240 0.12119 28 1PZ -0.03896 0.02263 0.08534 29 8 H 1S 0.00332 -0.04966 -0.48062 30 9 H 1S 0.03345 -0.07123 -0.43141 31 10 H 1S -0.04514 -0.02108 -0.36570 32 11 C 1S -0.03421 0.59447 -0.06966 33 1PX 0.01626 0.09551 -0.01854 34 1PY -0.03009 0.17574 -0.01241 35 1PZ -0.01037 -0.08762 0.01413 36 12 H 1S 0.04941 -0.51952 0.05342 37 13 H 1S -0.01035 -0.41792 0.06145 38 14 H 1S 0.01365 -0.25328 0.02890 39 15 C 1S -0.16856 -0.02154 0.00070 40 1PX 0.01788 0.01801 0.00631 41 1PY 0.02308 0.02423 0.00028 42 1PZ -0.09043 0.01993 0.00516 43 16 H 1S 0.09252 0.04770 0.00497 44 17 C 1S -0.24664 -0.01994 -0.00682 45 1PX -0.26309 -0.02619 -0.00070 46 1PY -0.08242 0.00657 -0.00277 47 1PZ 0.39530 0.02252 -0.01802 48 18 H 1S 0.59163 0.05428 -0.00966 49 19 H 1S -0.06284 0.05593 -0.00602 50 20 H 1S 0.37718 0.01701 -0.00266 51 21 O 1S -0.00262 -0.00489 -0.02688 52 1PX 0.01331 0.00596 0.04979 53 1PY 0.01634 -0.00427 0.00419 54 1PZ -0.00807 0.00868 0.02898 55 22 O 1S -0.01875 0.02699 -0.00235 56 1PX 0.00186 -0.00276 0.00040 57 1PY -0.00293 0.03291 -0.00304 58 1PZ 0.03937 -0.05925 0.00529 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.15331 2 1PX -0.03351 1.01052 3 1PY -0.00271 0.05499 1.03461 4 1PZ 0.03757 -0.05818 -0.02588 1.02640 5 2 C 1S 0.00542 0.12812 -0.04845 0.04658 1.15455 6 1PX -0.09900 -0.40865 0.21528 -0.11781 -0.02258 7 1PY 0.07117 0.34667 -0.18744 0.11280 -0.04228 8 1PZ 0.07211 0.26545 -0.15272 0.05565 0.04430 9 3 C 1S 0.00743 -0.00673 -0.00079 -0.01076 0.28573 10 1PX -0.00610 -0.01673 0.01464 0.00057 -0.34648 11 1PY 0.00037 0.04120 -0.02423 0.01844 -0.17311 12 1PZ -0.00020 0.03226 -0.01865 0.01273 -0.09532 13 4 O 1S -0.00134 -0.00096 0.00148 0.00036 -0.02275 14 1PX 0.00544 0.03263 -0.01785 0.01118 0.00608 15 1PY -0.00603 -0.03977 0.02177 -0.01368 0.04108 16 1PZ -0.00774 -0.03913 0.02451 -0.01207 -0.03644 17 5 C 1S 0.30669 0.17455 0.45440 0.19605 -0.00400 18 1PX -0.09502 0.16105 -0.17995 -0.04961 0.02288 19 1PY -0.34923 -0.21203 -0.34040 -0.22509 -0.00462 20 1PZ -0.22658 -0.12234 -0.31690 -0.04380 -0.00146 21 6 O 1S 0.01724 0.01329 -0.00208 0.02210 0.00075 22 1PX 0.02522 -0.01725 0.02797 0.01497 -0.01316 23 1PY 0.10676 0.08364 0.14343 0.04871 -0.00506 24 1PZ 0.02807 0.01288 0.01996 0.01544 0.00122 25 7 C 1S 0.00073 0.00029 -0.00096 -0.00046 0.01996 26 1PX -0.00268 -0.00468 0.00434 0.00001 -0.04721 27 1PY -0.00049 0.00456 -0.00136 0.00270 -0.04171 28 1PZ 0.00064 0.00429 -0.00237 0.00153 -0.00186 29 8 H 1S 0.00183 0.01081 -0.00623 0.00364 -0.00105 30 9 H 1S -0.00105 -0.00690 0.00387 -0.00246 0.00597 31 10 H 1S -0.00085 -0.00335 0.00230 -0.00094 -0.01082 32 11 C 1S -0.01130 0.00199 -0.01369 -0.00113 -0.00448 33 1PX -0.00042 -0.01118 0.00986 -0.00404 -0.00542 34 1PY -0.00716 -0.01737 -0.00477 -0.00333 0.00399 35 1PZ -0.00878 -0.02049 0.00961 -0.01724 0.00301 36 12 H 1S -0.00848 -0.01636 -0.00866 -0.01000 0.00328 37 13 H 1S 0.00469 0.01064 0.00440 0.00190 0.00222 38 14 H 1S 0.01588 0.00673 0.01951 0.00245 -0.00015 39 15 C 1S 0.27320 -0.02220 -0.05377 -0.47038 -0.01097 40 1PX -0.06257 0.11959 -0.00786 0.12269 -0.01650 41 1PY 0.05538 -0.38372 0.39232 -0.28462 0.03762 42 1PZ 0.51073 0.15641 -0.23108 -0.57672 -0.02028 43 16 H 1S -0.02073 -0.00408 -0.00023 0.02315 0.05664 44 17 C 1S -0.00278 0.00604 -0.00805 0.00512 0.27092 45 1PX -0.00116 -0.00942 0.00912 -0.01819 0.24620 46 1PY -0.00691 -0.03893 -0.00721 -0.00607 0.05675 47 1PZ -0.00770 -0.00487 0.01100 -0.00745 0.45300 48 18 H 1S 0.05201 0.06146 -0.04537 -0.03910 -0.01229 49 19 H 1S 0.54346 -0.52535 -0.40940 0.45442 0.00705 50 20 H 1S 0.01413 0.01750 -0.02269 0.00883 0.57992 51 21 O 1S 0.00031 0.00146 -0.00088 0.00051 0.03353 52 1PX 0.00815 0.03191 -0.02148 0.00512 0.10122 53 1PY -0.01115 -0.06682 0.03861 -0.02336 0.06542 54 1PZ -0.01050 -0.07166 0.04046 -0.02606 0.02074 55 22 O 1S 0.03095 0.01650 0.04996 0.00200 -0.00110 56 1PX 0.03716 -0.05090 0.03716 0.01460 -0.02290 57 1PY 0.12000 0.04782 0.11306 0.04059 0.01344 58 1PZ 0.07225 0.03948 0.08071 0.03858 0.00694 6 7 8 9 10 6 1PX 0.97628 7 1PY 0.00249 1.08394 8 1PZ -0.01374 -0.04054 1.02843 9 3 C 1S 0.47402 0.26430 0.11053 1.09305 10 1PX -0.37494 -0.31818 -0.15877 -0.07072 0.81498 11 1PY -0.30543 0.00835 -0.03045 -0.04054 0.05713 12 1PZ -0.19826 -0.04657 0.08987 -0.02724 0.05597 13 4 O 1S -0.02981 -0.03828 0.00258 0.09210 0.04944 14 1PX -0.01022 -0.01815 0.01652 -0.02119 0.21795 15 1PY 0.06351 0.03943 0.01030 -0.32802 -0.21704 16 1PZ -0.07831 -0.06346 -0.00445 0.31156 0.02034 17 5 C 1S 0.00256 0.00815 -0.00218 0.00555 -0.00629 18 1PX -0.06385 0.08592 0.05385 0.00490 -0.01541 19 1PY 0.01941 -0.02761 -0.01290 -0.00642 0.00539 20 1PZ 0.00143 -0.00902 0.00286 -0.00401 0.00411 21 6 O 1S -0.00633 0.00516 0.00423 0.00061 0.00012 22 1PX 0.04288 -0.04421 -0.03398 -0.00283 0.00330 23 1PY 0.02057 -0.01710 -0.01687 0.00519 -0.00044 24 1PZ -0.00134 0.00007 -0.00050 0.00147 -0.00030 25 7 C 1S 0.02867 0.02638 0.00126 0.03040 0.00131 26 1PX -0.06897 -0.05665 -0.00494 -0.03534 -0.00625 27 1PY -0.05522 -0.05242 -0.00916 -0.00541 0.01379 28 1PZ 0.00106 -0.00697 -0.00071 -0.02810 0.01249 29 8 H 1S 0.00246 -0.00199 -0.00077 0.00498 0.02676 30 9 H 1S 0.01042 0.00663 0.00243 -0.01499 -0.01612 31 10 H 1S -0.01921 -0.01305 -0.00248 0.05265 0.00923 32 11 C 1S 0.00225 -0.00849 -0.00281 0.00335 0.00400 33 1PX 0.00245 -0.01320 -0.00121 0.00515 0.00965 34 1PY -0.00498 0.00856 0.00641 -0.00413 -0.00274 35 1PZ 0.00127 0.00198 -0.00026 -0.00255 -0.00257 36 12 H 1S -0.00624 0.00742 0.00492 -0.00201 -0.00099 37 13 H 1S -0.00377 0.00840 0.00008 0.00544 -0.00170 38 14 H 1S 0.00687 -0.00720 -0.00728 -0.00058 -0.00129 39 15 C 1S -0.00914 0.00221 -0.00057 0.02879 -0.02170 40 1PX -0.00568 -0.00585 0.00321 0.04047 -0.03091 41 1PY -0.01290 -0.02177 0.04159 -0.04925 0.04694 42 1PZ 0.00247 -0.01162 -0.02685 0.01426 -0.00592 43 16 H 1S -0.06721 0.05515 -0.01792 -0.01103 0.00314 44 17 C 1S -0.13025 -0.00052 -0.45529 -0.00953 0.01033 45 1PX -0.04311 0.03861 -0.32274 -0.02235 0.01670 46 1PY -0.28586 0.48813 0.24093 -0.02274 -0.01625 47 1PZ -0.26568 0.09506 -0.50027 -0.01790 0.01559 48 18 H 1S 0.01021 0.00040 0.03267 -0.00455 -0.00031 49 19 H 1S -0.00509 0.00485 -0.00882 0.00350 -0.00432 50 20 H 1S -0.17995 -0.59293 0.46096 -0.02067 0.00966 51 21 O 1S 0.03972 0.03825 -0.00030 0.15259 0.24943 52 1PX 0.11446 0.06855 0.04507 -0.35168 0.04867 53 1PY 0.06895 0.01873 0.00940 0.16961 0.02960 54 1PZ 0.05106 0.00731 0.00409 -0.43890 -0.63018 55 22 O 1S 0.00235 -0.00170 -0.00260 0.00075 -0.00048 56 1PX 0.06674 -0.07358 -0.05266 -0.00280 0.00915 57 1PY -0.03780 0.03611 0.02240 0.00299 -0.00502 58 1PZ -0.01711 0.01899 0.00981 0.00174 -0.00228 11 12 13 14 15 11 1PY 0.74671 12 1PZ -0.01115 0.73943 13 4 O 1S 0.22740 -0.18727 1.85009 14 1PX -0.13817 -0.06686 -0.16056 1.51141 15 1PY -0.21836 0.47125 0.04907 -0.22055 1.47832 16 1PZ 0.54797 -0.07041 -0.19446 -0.07662 0.15107 17 5 C 1S -0.00305 -0.00243 0.00017 -0.00130 0.00245 18 1PX 0.01066 0.00917 0.00023 0.00142 -0.00207 19 1PY 0.00450 0.00303 0.00029 -0.00155 0.00008 20 1PZ 0.00241 0.00283 -0.00044 0.00231 -0.00234 21 6 O 1S -0.00020 -0.00058 -0.00084 0.00195 -0.00144 22 1PX -0.00522 -0.00295 0.00195 -0.00183 0.00340 23 1PY -0.00583 -0.00539 -0.00033 -0.00482 0.00495 24 1PZ 0.00001 -0.00091 -0.00042 -0.00170 0.00114 25 7 C 1S 0.01461 -0.00895 0.07785 0.29889 0.18870 26 1PX 0.02468 -0.00173 -0.22864 -0.49844 -0.36347 27 1PY 0.02238 -0.05157 -0.18053 -0.45075 -0.16962 28 1PZ -0.03186 0.01074 -0.03184 -0.10038 -0.06649 29 8 H 1S -0.02011 -0.03619 0.01466 0.01102 -0.03353 30 9 H 1S -0.00207 0.03405 0.03198 -0.05724 0.03062 31 10 H 1S 0.07589 -0.04025 -0.01867 -0.01676 0.01685 32 11 C 1S 0.00270 -0.00530 -0.01020 0.00915 -0.00670 33 1PX 0.00653 -0.01061 -0.01562 0.00604 -0.00696 34 1PY -0.00139 0.00594 0.00653 -0.00099 0.00172 35 1PZ -0.00006 0.00363 0.00550 -0.00660 0.00473 36 12 H 1S 0.00086 0.00276 0.00173 0.00062 -0.00063 37 13 H 1S 0.00489 -0.00472 0.00887 -0.03414 0.01870 38 14 H 1S -0.00232 0.00089 0.00238 -0.00151 0.00235 39 15 C 1S -0.01902 -0.01135 0.00109 -0.00030 0.00078 40 1PX -0.02471 -0.01257 0.00218 -0.00141 0.00265 41 1PY 0.01443 0.01353 0.00206 0.00653 -0.01276 42 1PZ -0.00965 -0.00833 -0.00227 -0.00454 0.00790 43 16 H 1S 0.01255 0.00645 -0.00052 0.00408 -0.00520 44 17 C 1S 0.00149 -0.01310 -0.00926 -0.00771 0.01667 45 1PX 0.01227 -0.01520 -0.00378 -0.00917 0.00121 46 1PY 0.04763 0.02958 0.00033 0.02106 -0.03812 47 1PZ 0.00539 -0.01500 0.00017 -0.00281 0.00580 48 18 H 1S 0.00960 0.00434 0.00196 -0.00391 -0.00769 49 19 H 1S -0.00097 -0.00175 -0.00073 -0.00092 0.00152 50 20 H 1S -0.02580 0.03296 0.03444 0.00024 -0.04301 51 21 O 1S -0.08927 0.28663 0.03662 -0.03243 -0.02921 52 1PX 0.04834 -0.65415 -0.08536 -0.06606 0.12544 53 1PY 0.52091 0.28411 -0.08042 0.04033 0.02891 54 1PZ 0.30006 0.00280 0.01754 0.14330 -0.19505 55 22 O 1S -0.00093 -0.00079 0.00013 -0.00055 0.00051 56 1PX -0.00661 -0.00572 -0.00045 -0.00264 0.00318 57 1PY 0.00260 0.00159 -0.00038 0.00316 -0.00271 58 1PZ 0.00033 0.00031 0.00001 0.00040 -0.00009 16 17 18 19 20 16 1PZ 1.60589 17 5 C 1S -0.00150 1.08729 18 1PX -0.00512 -0.01173 0.69590 19 1PY 0.00441 -0.05718 0.02277 0.79242 20 1PZ 0.00055 -0.04943 0.02200 0.03567 0.80788 21 6 O 1S -0.00151 0.10593 0.02393 0.27505 -0.12038 22 1PX 0.00396 -0.03760 0.43654 -0.10695 0.01381 23 1PY 0.00301 -0.44241 -0.10989 -0.49958 0.41268 24 1PZ 0.00026 0.14387 0.02022 0.23127 0.01915 25 7 C 1S 0.08246 -0.00004 0.00043 -0.00024 -0.00001 26 1PX -0.18057 -0.00003 -0.00142 0.00094 -0.00013 27 1PY -0.14243 -0.00016 0.00003 0.00047 -0.00003 28 1PZ 0.06658 0.00024 0.00027 -0.00033 -0.00010 29 8 H 1S -0.05787 0.00026 0.00196 -0.00043 0.00000 30 9 H 1S -0.00800 0.00054 -0.00053 -0.00001 -0.00047 31 10 H 1S -0.00259 -0.00034 -0.00049 0.00069 0.00015 32 11 C 1S 0.00150 0.02148 0.00472 0.02143 -0.01636 33 1PX -0.00065 0.00560 -0.03060 0.00568 -0.00129 34 1PY 0.00018 0.03874 0.00404 0.04194 -0.01838 35 1PZ 0.00163 0.01355 0.00157 -0.03969 -0.00383 36 12 H 1S 0.00054 0.06253 0.01269 0.06816 -0.04684 37 13 H 1S -0.01658 -0.00154 -0.04363 0.01047 0.00500 38 14 H 1S 0.00228 -0.01548 0.03486 -0.01384 0.00988 39 15 C 1S -0.00788 -0.00587 -0.00295 0.00992 -0.00019 40 1PX -0.01008 -0.00499 -0.00382 0.00258 0.00305 41 1PY 0.02061 -0.01870 -0.04795 0.02070 -0.00688 42 1PZ -0.00223 -0.02373 0.02442 0.02332 0.00624 43 16 H 1S -0.00425 0.03384 0.00459 -0.03356 -0.02006 44 17 C 1S 0.00909 -0.00433 -0.00882 0.00662 0.00317 45 1PX -0.00358 0.00148 0.01373 -0.00393 -0.00355 46 1PY -0.05192 -0.07656 0.03467 0.06360 0.04958 47 1PZ -0.00370 -0.01113 -0.00583 0.01401 0.00756 48 18 H 1S -0.00785 0.00165 0.01583 -0.00546 -0.00307 49 19 H 1S 0.00017 -0.01928 -0.05117 -0.00524 0.04051 50 20 H 1S 0.04385 -0.01146 -0.00114 0.01102 0.01022 51 21 O 1S 0.00493 0.00095 0.00127 -0.00085 -0.00082 52 1PX 0.04404 0.00185 0.00842 -0.00300 -0.00191 53 1PY -0.27183 0.00244 -0.01000 0.00056 -0.00159 54 1PZ 0.02481 0.00114 -0.01355 0.00147 -0.00042 55 22 O 1S 0.00017 0.14569 0.03892 0.01805 0.38476 56 1PX 0.00478 -0.04756 0.75941 -0.07035 -0.16315 57 1PY -0.00547 0.01844 -0.07654 0.44940 -0.07831 58 1PZ -0.00168 -0.59079 -0.14688 -0.06397 -0.64514 21 22 23 24 25 21 6 O 1S 1.84089 22 1PX 0.01441 1.83025 23 1PY 0.21344 -0.03053 1.43028 24 1PZ 0.14962 0.03355 0.11020 1.30309 25 7 C 1S 0.00001 -0.00162 0.00030 0.00025 1.10565 26 1PX -0.00068 0.00302 -0.00035 -0.00065 0.10561 27 1PY -0.00070 0.00140 -0.00100 -0.00054 0.07812 28 1PZ -0.00008 -0.00080 -0.00015 0.00013 0.01964 29 8 H 1S 0.00030 0.00012 -0.00089 0.00004 0.52575 30 9 H 1S -0.00020 0.00084 0.00094 0.00018 0.52615 31 10 H 1S -0.00025 0.00058 0.00013 0.00006 0.52555 32 11 C 1S 0.07971 0.00802 -0.00464 -0.37034 0.00064 33 1PX -0.01745 0.10317 0.00917 0.05580 0.00290 34 1PY -0.05427 0.00252 0.11822 0.13393 -0.00178 35 1PZ 0.29890 0.02673 -0.04420 -0.79664 -0.00054 36 12 H 1S -0.02071 0.01087 0.01423 -0.00327 -0.00095 37 13 H 1S 0.02031 -0.06135 0.03089 0.02154 0.00459 38 14 H 1S 0.03089 0.05956 0.02955 0.03725 -0.00052 39 15 C 1S -0.00336 0.00280 0.00781 0.00289 0.00043 40 1PX 0.00097 -0.00232 -0.00575 -0.00009 0.00008 41 1PY -0.00730 0.05788 0.03844 0.00790 -0.00173 42 1PZ -0.00077 -0.02268 -0.01300 0.00100 0.00128 43 16 H 1S 0.00234 -0.00204 0.01090 0.00061 0.00008 44 17 C 1S -0.00116 0.00113 -0.00463 -0.00062 0.00352 45 1PX 0.00005 -0.00141 0.00444 -0.00041 0.00329 46 1PY -0.00368 -0.02573 -0.03596 -0.00233 0.00207 47 1PZ -0.00163 -0.00010 -0.00485 0.00049 0.00044 48 18 H 1S 0.00117 -0.00883 -0.00271 -0.00030 0.00207 49 19 H 1S 0.01646 0.02368 -0.06378 0.00305 0.00056 50 20 H 1S 0.00032 -0.00236 -0.01244 -0.00077 -0.01085 51 21 O 1S 0.00007 -0.00007 0.00014 0.00007 -0.01055 52 1PX 0.00019 -0.00390 -0.00133 0.00006 0.01288 53 1PY -0.00114 0.00702 0.00650 0.00017 -0.00770 54 1PZ -0.00064 0.00589 0.00746 0.00068 0.01626 55 22 O 1S 0.01559 -0.01241 -0.05586 -0.02567 -0.00003 56 1PX -0.00846 -0.26127 0.06592 0.00399 -0.00039 57 1PY -0.13445 0.06304 0.20911 -0.00382 0.00004 58 1PZ 0.04742 0.03329 -0.09603 0.02108 0.00019 26 27 28 29 30 26 1PX 0.91531 27 1PY -0.19450 1.00951 28 1PZ -0.03641 -0.02382 1.14592 29 8 H 1S -0.21409 0.51504 0.61616 0.84616 30 9 H 1S 0.63592 -0.49665 0.19562 0.00459 0.84425 31 10 H 1S 0.09117 0.37881 -0.73225 -0.00038 0.00330 32 11 C 1S -0.00578 -0.00732 0.00034 -0.00044 -0.00056 33 1PX -0.01254 -0.01334 -0.00018 -0.00018 -0.00063 34 1PY 0.00525 0.00563 0.00002 0.00061 0.00019 35 1PZ 0.00345 0.00418 -0.00007 0.00043 0.00052 36 12 H 1S 0.00185 0.00206 0.00020 0.00063 -0.00005 37 13 H 1S -0.00684 -0.00285 -0.00219 0.00240 0.00273 38 14 H 1S 0.00234 0.00248 0.00009 -0.00021 0.00009 39 15 C 1S -0.00132 -0.00066 0.00059 0.00104 0.00070 40 1PX -0.00062 -0.00043 0.00065 0.00113 0.00140 41 1PY 0.00399 0.00503 -0.00052 -0.00060 -0.00323 42 1PZ -0.00284 -0.00316 -0.00020 -0.00086 0.00133 43 16 H 1S -0.00033 0.00045 0.00057 0.00121 -0.00105 44 17 C 1S -0.00733 -0.00899 -0.00100 -0.00367 0.00136 45 1PX -0.00544 -0.00550 0.00004 -0.00084 0.00033 46 1PY -0.00608 0.00153 0.00536 0.01090 -0.00537 47 1PZ 0.00142 -0.00069 0.00034 -0.00046 0.00070 48 18 H 1S -0.00321 -0.00245 -0.00063 0.00055 -0.00004 49 19 H 1S -0.00115 -0.00105 -0.00020 -0.00024 0.00015 50 20 H 1S 0.02784 0.02552 0.00111 0.00218 -0.00213 51 21 O 1S 0.00945 0.01497 -0.00158 0.00323 0.00417 52 1PX -0.05475 -0.04460 -0.00666 -0.02164 0.03019 53 1PY -0.04508 -0.02789 0.01149 0.02454 0.00804 54 1PZ 0.00404 0.00551 0.00166 0.02130 -0.03581 55 22 O 1S 0.00009 0.00001 -0.00003 -0.00008 0.00012 56 1PX 0.00072 -0.00091 -0.00065 -0.00130 0.00078 57 1PY -0.00078 -0.00011 0.00029 0.00129 -0.00047 58 1PZ -0.00025 0.00015 0.00033 0.00033 -0.00009 31 32 33 34 35 31 10 H 1S 0.84725 32 11 C 1S -0.00154 1.10651 33 1PX -0.00146 0.01445 1.14561 34 1PY 0.00095 0.01368 -0.01208 1.15202 35 1PZ 0.00096 -0.12804 0.01668 0.06469 0.78413 36 12 H 1S 0.00045 0.51575 -0.04595 0.82787 -0.07540 37 13 H 1S 0.00418 0.52623 0.73373 -0.30452 -0.23314 38 14 H 1S 0.00031 0.52882 -0.64770 -0.39090 -0.34113 39 15 C 1S -0.00105 -0.00889 0.00503 0.00062 0.00716 40 1PX -0.00135 0.00395 -0.00190 -0.00359 -0.00169 41 1PY 0.00355 -0.01247 -0.02095 -0.01305 0.01179 42 1PZ -0.00097 0.00595 0.00511 0.00055 -0.00034 43 16 H 1S -0.00039 -0.00316 0.00445 -0.00107 -0.00023 44 17 C 1S -0.00105 -0.00908 -0.00579 0.00428 0.00608 45 1PX -0.00052 -0.00214 -0.00551 0.00180 -0.00085 46 1PY -0.00425 -0.01275 0.02196 0.00517 0.01380 47 1PZ -0.00124 0.00395 0.00706 -0.00211 0.00185 48 18 H 1S 0.00107 -0.00419 -0.00316 0.00078 0.00004 49 19 H 1S -0.00013 0.00482 -0.00461 0.00064 -0.00256 50 20 H 1S 0.01098 0.00123 0.00803 0.00033 0.00156 51 21 O 1S 0.01024 0.00017 0.00018 -0.00033 -0.00005 52 1PX -0.00187 -0.00295 -0.00600 0.00263 0.00131 53 1PY -0.01787 -0.00218 -0.00397 0.00020 0.00147 54 1PZ 0.00155 0.00554 0.00877 -0.00514 -0.00293 55 22 O 1S 0.00001 0.00478 -0.00007 -0.00178 0.00721 56 1PX 0.00053 -0.00659 0.01201 0.00186 -0.00870 57 1PY -0.00066 0.03558 -0.00902 -0.03096 0.11680 58 1PZ -0.00029 -0.04125 0.00864 0.03234 -0.11155 36 37 38 39 40 36 12 H 1S 0.83743 37 13 H 1S 0.00727 0.84184 38 14 H 1S 0.00724 -0.00824 0.86296 39 15 C 1S 0.00387 0.00140 0.01201 1.11047 40 1PX 0.00115 0.00232 -0.00708 -0.06502 1.03111 41 1PY 0.00161 -0.00412 0.04358 -0.01001 0.02935 42 1PZ 0.00206 0.00204 -0.01490 -0.06845 0.03344 43 16 H 1S -0.00201 0.00434 0.01194 0.59143 -0.59438 44 17 C 1S 0.00492 0.00781 0.00042 0.28652 0.46839 45 1PX -0.00263 0.00355 -0.00115 -0.49162 -0.61320 46 1PY 0.01324 0.03076 -0.00790 -0.00979 -0.05946 47 1PZ 0.00082 -0.00121 -0.00185 0.02913 0.03909 48 18 H 1S 0.00161 0.01496 0.00079 -0.01546 -0.03205 49 19 H 1S 0.00592 -0.00274 0.00487 -0.00419 0.00260 50 20 H 1S 0.00176 0.00209 -0.00162 -0.00515 -0.01290 51 21 O 1S -0.00011 0.00091 -0.00005 0.00158 0.00168 52 1PX 0.00112 0.00052 0.00016 0.01108 0.01676 53 1PY -0.00132 0.00146 0.00221 0.00457 0.00794 54 1PZ -0.00275 -0.00342 0.00029 0.00360 0.00737 55 22 O 1S 0.00435 -0.00004 -0.00238 0.00793 -0.00238 56 1PX -0.00603 0.03412 -0.02697 -0.00635 -0.00093 57 1PY -0.03319 -0.00714 0.00921 -0.02651 0.00692 58 1PZ 0.02292 -0.00565 -0.00109 -0.03342 0.00798 41 42 43 44 45 41 1PY 1.02419 42 1PZ -0.00565 0.99519 43 16 H 1S -0.21858 -0.45023 0.82996 44 17 C 1S 0.00456 -0.14926 -0.01266 1.11346 45 1PX -0.00181 0.22098 0.02921 0.03998 0.99274 46 1PY 0.72382 -0.18526 -0.00802 0.00176 0.01858 47 1PZ 0.06076 0.06137 -0.00088 -0.08904 -0.04257 48 18 H 1S 0.00270 0.01092 0.01518 0.59251 0.39437 49 19 H 1S -0.00567 -0.01176 0.00154 0.03652 -0.04065 50 20 H 1S 0.09906 -0.03422 0.00509 -0.00574 -0.00726 51 21 O 1S -0.00567 0.00082 0.00138 0.00814 0.00840 52 1PX -0.01667 -0.00147 -0.00371 -0.04229 -0.03275 53 1PY -0.00960 0.00602 -0.01010 0.00826 0.00243 54 1PZ -0.00931 0.00865 -0.01359 0.00046 -0.01003 55 22 O 1S 0.01135 0.00929 0.00158 -0.00002 0.00117 56 1PX 0.07108 -0.04427 -0.00205 0.00368 -0.00618 57 1PY -0.03064 -0.02614 0.01457 -0.00289 -0.00132 58 1PZ -0.03051 -0.04631 0.01359 -0.00363 -0.00166 46 47 48 49 50 46 1PY 0.95538 47 1PZ -0.00996 1.02161 48 18 H 1S 0.09241 -0.66269 0.82964 49 19 H 1S 0.06897 0.01545 -0.00819 0.81787 50 20 H 1S -0.02972 -0.02821 0.04873 0.02082 0.79893 51 21 O 1S 0.00532 0.01164 0.00009 0.00077 -0.00567 52 1PX 0.02996 -0.04775 0.00044 0.00017 0.01323 53 1PY -0.05967 0.00196 -0.00181 0.00157 0.01205 54 1PZ -0.07190 -0.01831 -0.00428 0.00055 -0.00507 55 22 O 1S -0.00860 -0.00061 0.00084 -0.00555 -0.00138 56 1PX -0.02696 0.00327 -0.01616 0.05236 0.00113 57 1PY -0.03431 -0.00952 0.00404 0.00449 -0.00742 58 1PZ -0.02398 -0.00687 -0.00101 0.00004 -0.00518 51 52 53 54 55 51 21 O 1S 1.85174 52 1PX 0.19876 1.52395 53 1PY -0.06187 0.17852 1.68875 54 1PZ 0.21724 -0.15205 -0.02921 1.41246 55 22 O 1S 0.00010 0.00033 0.00064 0.00054 1.85520 56 1PX -0.00082 -0.00674 0.00921 0.01182 0.03387 57 1PY 0.00070 0.00375 -0.00559 -0.00640 0.01653 58 1PZ 0.00033 0.00085 -0.00125 -0.00185 0.29610 56 57 58 56 1PX 1.52816 57 1PY 0.05983 1.81246 58 1PZ -0.02906 -0.01085 1.26628 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.15331 2 1PX 0.00000 1.01052 3 1PY 0.00000 0.00000 1.03461 4 1PZ 0.00000 0.00000 0.00000 1.02640 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.15455 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97628 7 1PY 0.00000 1.08394 8 1PZ 0.00000 0.00000 1.02843 9 3 C 1S 0.00000 0.00000 0.00000 1.09305 10 1PX 0.00000 0.00000 0.00000 0.00000 0.81498 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.74671 12 1PZ 0.00000 0.73943 13 4 O 1S 0.00000 0.00000 1.85009 14 1PX 0.00000 0.00000 0.00000 1.51141 15 1PY 0.00000 0.00000 0.00000 0.00000 1.47832 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.60589 17 5 C 1S 0.00000 1.08729 18 1PX 0.00000 0.00000 0.69590 19 1PY 0.00000 0.00000 0.00000 0.79242 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.80788 21 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 O 1S 1.84089 22 1PX 0.00000 1.83025 23 1PY 0.00000 0.00000 1.43028 24 1PZ 0.00000 0.00000 0.00000 1.30309 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.10565 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.91531 27 1PY 0.00000 1.00951 28 1PZ 0.00000 0.00000 1.14592 29 8 H 1S 0.00000 0.00000 0.00000 0.84616 30 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.84425 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 H 1S 0.84725 32 11 C 1S 0.00000 1.10651 33 1PX 0.00000 0.00000 1.14561 34 1PY 0.00000 0.00000 0.00000 1.15202 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.78413 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83743 37 13 H 1S 0.00000 0.84184 38 14 H 1S 0.00000 0.00000 0.86296 39 15 C 1S 0.00000 0.00000 0.00000 1.11047 40 1PX 0.00000 0.00000 0.00000 0.00000 1.03111 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.02419 42 1PZ 0.00000 0.99519 43 16 H 1S 0.00000 0.00000 0.82996 44 17 C 1S 0.00000 0.00000 0.00000 1.11346 45 1PX 0.00000 0.00000 0.00000 0.00000 0.99274 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PY 0.95538 47 1PZ 0.00000 1.02161 48 18 H 1S 0.00000 0.00000 0.82964 49 19 H 1S 0.00000 0.00000 0.00000 0.81787 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.79893 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 O 1S 1.85174 52 1PX 0.00000 1.52395 53 1PY 0.00000 0.00000 1.68875 54 1PZ 0.00000 0.00000 0.00000 1.41246 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 1.85520 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 1PX 1.52816 57 1PY 0.00000 1.81246 58 1PZ 0.00000 0.00000 1.26628 Gross orbital populations: 1 1 1 C 1S 1.15331 2 1PX 1.01052 3 1PY 1.03461 4 1PZ 1.02640 5 2 C 1S 1.15455 6 1PX 0.97628 7 1PY 1.08394 8 1PZ 1.02843 9 3 C 1S 1.09305 10 1PX 0.81498 11 1PY 0.74671 12 1PZ 0.73943 13 4 O 1S 1.85009 14 1PX 1.51141 15 1PY 1.47832 16 1PZ 1.60589 17 5 C 1S 1.08729 18 1PX 0.69590 19 1PY 0.79242 20 1PZ 0.80788 21 6 O 1S 1.84089 22 1PX 1.83025 23 1PY 1.43028 24 1PZ 1.30309 25 7 C 1S 1.10565 26 1PX 0.91531 27 1PY 1.00951 28 1PZ 1.14592 29 8 H 1S 0.84616 30 9 H 1S 0.84425 31 10 H 1S 0.84725 32 11 C 1S 1.10651 33 1PX 1.14561 34 1PY 1.15202 35 1PZ 0.78413 36 12 H 1S 0.83743 37 13 H 1S 0.84184 38 14 H 1S 0.86296 39 15 C 1S 1.11047 40 1PX 1.03111 41 1PY 1.02419 42 1PZ 0.99519 43 16 H 1S 0.82996 44 17 C 1S 1.11346 45 1PX 0.99274 46 1PY 0.95538 47 1PZ 1.02161 48 18 H 1S 0.82964 49 19 H 1S 0.81787 50 20 H 1S 0.79893 51 21 O 1S 1.85174 52 1PX 1.52395 53 1PY 1.68875 54 1PZ 1.41246 55 22 O 1S 1.85520 56 1PX 1.52816 57 1PY 1.81246 58 1PZ 1.26628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.224839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243194 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.394169 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.445707 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.383488 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.404510 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.176386 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846155 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844245 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847252 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.188276 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837427 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841837 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862955 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.160961 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829959 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.083188 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829645 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.817871 0.000000 0.000000 0.000000 20 H 0.000000 0.798927 0.000000 0.000000 21 O 0.000000 0.000000 6.476910 0.000000 22 O 0.000000 0.000000 0.000000 6.462097 Mulliken charges: 1 1 C -0.224839 2 C -0.243194 3 C 0.605831 4 O -0.445707 5 C 0.616512 6 O -0.404510 7 C -0.176386 8 H 0.153845 9 H 0.155755 10 H 0.152748 11 C -0.188276 12 H 0.162573 13 H 0.158163 14 H 0.137045 15 C -0.160961 16 H 0.170041 17 C -0.083188 18 H 0.170355 19 H 0.182129 20 H 0.201073 21 O -0.476910 22 O -0.462097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042709 2 C -0.042121 3 C 0.605831 4 O -0.445707 5 C 0.616512 6 O -0.404510 7 C 0.285961 11 C 0.269505 15 C 0.009080 17 C 0.087167 21 O -0.476910 22 O -0.462097 APT charges: 1 1 C -0.320321 2 C -0.409707 3 C 1.472006 4 O -0.823805 5 C 1.391528 6 O -0.693627 7 C -0.090745 8 H 0.136321 9 H 0.157478 10 H 0.143240 11 C -0.150785 12 H 0.165027 13 H 0.138053 14 H 0.125002 15 C -0.265509 16 H 0.212120 17 C -0.146536 18 H 0.196720 19 H 0.206581 20 H 0.148349 21 O -0.800282 22 O -0.791119 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.113740 2 C -0.261358 3 C 1.472006 4 O -0.823805 5 C 1.391528 6 O -0.693627 7 C 0.346293 11 C 0.277297 15 C -0.053388 17 C 0.050185 21 O -0.800282 22 O -0.791119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1366 Y= -0.6326 Z= -5.9773 Tot= 6.1172 N-N= 4.347702422373D+02 E-N=-7.844885706615D+02 KE=-3.975625159006D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189063 -0.976454 2 O -1.181178 -0.980325 3 O -1.144505 -1.033821 4 O -1.125144 -0.924043 5 O -1.112568 -1.003334 6 O -0.989972 -0.932046 7 O -0.950618 -0.897666 8 O -0.924226 -0.892785 9 O -0.891022 -0.861645 10 O -0.803270 -0.744287 11 O -0.772516 -0.694576 12 O -0.725726 -0.655533 13 O -0.668466 -0.597112 14 O -0.645536 -0.558820 15 O -0.630384 -0.536656 16 O -0.616711 -0.512230 17 O -0.615085 -0.531189 18 O -0.606698 -0.515883 19 O -0.586959 -0.524329 20 O -0.552583 -0.487565 21 O -0.541596 -0.480641 22 O -0.533820 -0.472865 23 O -0.530310 -0.463647 24 O -0.520131 -0.456826 25 O -0.510955 -0.461367 26 O -0.489334 -0.411063 27 O -0.484658 -0.396561 28 O -0.428956 -0.315145 29 O -0.422559 -0.295805 30 O -0.414118 -0.282551 31 O -0.407000 -0.269025 32 O -0.386596 -0.370490 33 O -0.384475 -0.341840 34 V -0.060045 -0.306176 35 V -0.011459 -0.285560 36 V 0.027943 -0.215567 37 V 0.034897 -0.211743 38 V 0.038303 -0.197827 39 V 0.040915 -0.194823 40 V 0.090811 -0.208922 41 V 0.102151 -0.183695 42 V 0.119495 -0.161676 43 V 0.121676 -0.140655 44 V 0.124775 -0.180106 45 V 0.142348 -0.120326 46 V 0.161728 -0.161883 47 V 0.168170 -0.121140 48 V 0.171946 -0.148784 49 V 0.177683 -0.254415 50 V 0.179394 -0.260690 51 V 0.182712 -0.247805 52 V 0.186276 -0.246158 53 V 0.188348 -0.246483 54 V 0.189178 -0.248606 55 V 0.190069 -0.230383 56 V 0.194921 -0.252357 57 V 0.201311 -0.268731 58 V 0.204396 -0.273569 Total kinetic energy from orbitals=-3.975625159006D+01 Exact polarizability: 101.610 0.152 66.352 4.789 -5.929 94.775 Approx polarizability: 71.778 1.072 46.511 6.047 -9.792 82.522 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 --- -702.0596 -1.5297 -1.0951 -0.5132 0.1179 0.4229 Low frequencies --- 1.0036 31.8483 43.7842 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 97.5934121 37.2380131 47.2857468 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 -- -702.0596 31.8482 43.7842 Red. masses -- 3.0650 6.2191 1.0688 Frc consts -- 0.8901 0.0037 0.0012 IR Inten -- 16.4817 3.1781 0.2258 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.08 0.06 0.02 0.04 0.02 0.00 0.00 0.00 2 6 -0.17 0.05 0.12 0.00 -0.05 0.02 0.00 -0.01 0.00 3 6 -0.08 0.04 0.04 0.03 -0.09 -0.01 0.00 -0.01 0.00 4 8 -0.01 -0.01 0.00 -0.11 0.09 0.18 -0.01 0.00 0.00 5 6 -0.01 0.04 0.00 0.07 0.07 -0.05 0.01 0.00 0.00 6 8 0.00 0.01 0.00 -0.04 0.05 -0.11 0.02 0.00 0.00 7 6 0.00 -0.01 0.00 -0.14 0.11 0.24 -0.04 0.04 0.01 8 1 0.00 -0.01 0.00 -0.11 -0.06 0.40 -0.29 0.39 -0.37 9 1 -0.01 -0.01 0.00 -0.08 0.11 0.04 -0.15 0.12 0.57 10 1 -0.01 -0.01 0.00 -0.26 0.31 0.33 0.30 -0.38 -0.16 11 6 0.00 0.00 0.00 -0.12 -0.02 -0.12 0.01 0.00 0.00 12 1 0.00 0.00 -0.01 -0.14 -0.03 -0.17 0.02 0.00 0.00 13 1 0.00 -0.01 0.00 -0.13 -0.02 -0.15 0.01 0.00 0.00 14 1 0.00 0.00 0.00 -0.14 -0.05 -0.05 0.01 0.01 0.00 15 6 0.04 0.04 -0.11 -0.01 -0.02 0.03 0.00 0.00 0.00 16 1 -0.08 0.34 -0.07 -0.02 -0.02 0.05 -0.01 0.01 0.00 17 6 -0.07 -0.05 -0.08 -0.01 -0.06 0.02 0.00 0.00 0.00 18 1 0.04 -0.30 -0.03 -0.02 -0.10 0.01 -0.01 -0.01 0.00 19 1 0.53 -0.30 0.12 0.01 0.10 0.06 0.00 0.01 0.00 20 1 0.24 -0.32 -0.22 -0.03 -0.02 0.04 0.00 -0.01 -0.01 21 8 -0.02 -0.01 -0.02 0.15 -0.26 -0.16 0.00 -0.02 -0.01 22 8 -0.01 0.01 0.01 0.19 0.11 -0.07 0.02 0.00 0.00 4 5 6 A A A Frequencies -- 63.7407 73.9619 113.0792 Red. masses -- 4.0761 6.7892 4.0554 Frc consts -- 0.0098 0.0219 0.0306 IR Inten -- 1.3588 3.2904 1.2000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.02 -0.02 0.04 0.02 -0.08 0.12 2 6 -0.01 -0.02 0.01 0.04 0.07 0.05 0.01 0.05 -0.14 3 6 -0.01 0.00 -0.04 0.10 -0.01 -0.02 0.00 0.04 -0.11 4 8 -0.10 0.05 -0.01 0.05 0.08 0.08 0.15 0.05 -0.07 5 6 -0.02 0.00 0.02 -0.16 0.04 0.03 0.00 -0.02 0.03 6 8 0.14 -0.02 0.01 -0.23 0.03 0.00 0.03 -0.06 -0.05 7 6 -0.16 0.12 -0.01 0.22 -0.11 -0.09 0.12 0.03 0.21 8 1 -0.14 0.01 0.08 0.33 0.10 -0.23 -0.02 -0.05 0.23 9 1 -0.08 0.16 -0.16 0.10 -0.21 0.05 0.07 0.01 0.29 10 1 -0.28 0.24 0.03 0.33 -0.32 -0.19 0.27 0.12 0.28 11 6 0.34 -0.04 0.02 -0.03 0.00 0.01 0.03 -0.12 -0.06 12 1 0.42 -0.04 0.00 -0.08 -0.01 -0.02 -0.04 -0.13 -0.10 13 1 0.37 -0.10 0.16 0.05 0.05 0.16 0.06 -0.07 -0.03 14 1 0.38 0.00 -0.09 0.07 -0.07 -0.09 0.07 -0.19 -0.05 15 6 -0.03 -0.04 0.03 0.04 -0.01 0.03 -0.12 -0.06 0.11 16 1 -0.04 -0.04 0.04 0.06 -0.05 0.03 -0.17 -0.14 0.21 17 6 -0.03 -0.06 0.02 0.04 0.05 0.05 -0.14 0.09 -0.07 18 1 -0.04 -0.10 0.01 0.04 0.06 0.05 -0.27 0.18 -0.13 19 1 -0.02 0.00 0.03 0.08 -0.10 0.03 0.15 -0.13 0.22 20 1 0.00 0.00 0.05 0.05 0.08 0.06 0.10 -0.01 -0.19 21 8 0.06 -0.01 -0.10 0.23 -0.18 -0.18 -0.10 0.01 -0.03 22 8 -0.18 0.02 0.03 -0.31 0.09 0.04 -0.03 0.08 0.03 7 8 9 A A A Frequencies -- 127.9255 151.4256 203.7986 Red. masses -- 4.2369 5.3914 3.2946 Frc consts -- 0.0409 0.0728 0.0806 IR Inten -- 4.3171 2.0125 1.5993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.08 -0.04 -0.02 -0.03 0.06 -0.05 2 6 0.00 0.01 0.02 -0.08 0.10 0.04 -0.03 0.02 0.05 3 6 0.02 0.00 0.00 -0.11 0.15 0.06 -0.02 0.06 -0.08 4 8 0.01 0.00 0.00 -0.16 0.27 0.20 0.06 0.05 -0.07 5 6 0.00 0.00 0.01 0.03 -0.06 -0.04 -0.02 0.04 -0.03 6 8 0.35 -0.04 0.00 0.12 -0.08 -0.04 -0.02 0.08 0.06 7 6 0.00 0.02 0.01 0.17 -0.11 -0.07 0.08 -0.02 0.12 8 1 -0.01 0.01 0.01 0.51 0.10 -0.14 0.02 -0.06 0.14 9 1 0.01 0.03 0.00 -0.01 -0.36 -0.08 0.02 -0.08 0.20 10 1 -0.01 0.02 0.01 0.24 -0.30 -0.17 0.23 0.03 0.18 11 6 -0.24 -0.01 -0.03 0.06 -0.08 -0.04 -0.01 0.10 0.06 12 1 -0.16 0.00 0.03 0.04 -0.08 -0.04 0.24 0.11 0.09 13 1 -0.42 -0.11 -0.44 0.06 -0.06 -0.07 -0.11 -0.12 0.02 14 1 -0.50 0.11 0.31 0.05 -0.09 -0.02 -0.14 0.29 0.09 15 6 0.02 0.01 -0.01 -0.06 -0.07 -0.01 -0.01 -0.13 -0.01 16 1 0.03 0.03 -0.03 -0.04 -0.11 -0.02 -0.03 -0.17 0.03 17 6 0.02 0.00 0.01 -0.05 0.02 0.01 -0.02 -0.28 0.01 18 1 0.04 -0.02 0.02 -0.05 0.02 0.02 -0.01 -0.56 -0.02 19 1 -0.01 0.01 -0.03 -0.08 -0.02 0.00 -0.07 0.11 -0.04 20 1 0.00 0.02 0.03 -0.02 0.08 0.03 -0.03 0.15 0.23 21 8 0.04 -0.03 -0.02 -0.04 0.02 -0.03 0.00 0.06 -0.09 22 8 -0.20 0.02 0.03 0.12 -0.10 -0.04 0.00 -0.06 -0.02 10 11 12 A A A Frequencies -- 237.4753 256.6864 280.8207 Red. masses -- 1.2682 3.4559 3.5385 Frc consts -- 0.0421 0.1342 0.1644 IR Inten -- 0.2869 10.1616 6.1366 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.12 0.04 -0.04 -0.04 -0.13 0.05 2 6 0.01 -0.02 -0.01 -0.12 0.14 0.18 -0.06 0.12 0.09 3 6 -0.01 -0.01 -0.01 -0.02 0.05 0.03 0.02 0.03 0.07 4 8 -0.01 0.00 0.00 0.09 -0.07 -0.11 0.10 -0.06 0.00 5 6 0.01 0.01 -0.02 -0.05 -0.02 0.01 -0.04 -0.05 -0.09 6 8 0.05 0.01 0.01 0.02 -0.05 -0.02 0.01 -0.04 -0.05 7 6 0.00 -0.01 0.00 0.00 0.03 0.06 -0.01 0.10 -0.06 8 1 0.01 -0.01 0.00 -0.15 -0.05 0.09 -0.07 0.08 -0.06 9 1 -0.01 -0.02 0.00 0.03 0.08 0.10 0.09 0.22 -0.09 10 1 0.00 -0.02 0.00 0.04 0.11 0.11 -0.13 0.10 -0.07 11 6 -0.01 0.10 0.01 0.00 -0.13 -0.03 0.03 0.22 -0.02 12 1 -0.60 0.08 0.04 -0.37 -0.17 -0.13 0.28 0.26 0.22 13 1 0.21 0.60 0.07 0.15 0.16 0.06 -0.07 0.07 -0.13 14 1 0.29 -0.33 -0.06 0.20 -0.44 -0.05 -0.09 0.49 -0.08 15 6 0.00 -0.07 0.02 -0.02 0.12 -0.07 -0.07 -0.14 0.04 16 1 -0.01 -0.12 0.05 0.03 0.24 -0.18 -0.03 -0.25 0.06 17 6 0.00 -0.04 0.00 -0.01 0.05 0.11 -0.06 0.10 0.07 18 1 -0.02 -0.02 -0.01 0.12 -0.04 0.17 -0.05 0.20 0.09 19 1 0.03 0.00 0.03 -0.14 0.00 -0.10 0.10 -0.18 0.15 20 1 0.01 -0.02 0.00 -0.11 0.17 0.22 0.03 0.05 0.03 21 8 -0.01 0.00 0.00 0.09 0.00 -0.08 0.02 -0.11 0.03 22 8 -0.02 0.01 -0.02 0.05 -0.09 0.00 0.03 -0.04 -0.10 13 14 15 A A A Frequencies -- 299.2600 387.0122 421.6706 Red. masses -- 3.9648 3.3020 6.0907 Frc consts -- 0.2092 0.2914 0.6381 IR Inten -- 8.7456 2.3045 2.8955 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.05 0.08 0.05 -0.03 0.01 -0.03 -0.04 2 6 -0.01 0.10 -0.05 -0.04 0.09 0.00 -0.05 0.06 0.09 3 6 0.03 0.03 0.02 -0.03 0.00 0.04 -0.13 0.13 -0.07 4 8 0.13 0.03 0.07 -0.05 -0.06 -0.03 -0.05 0.04 -0.16 5 6 0.00 0.06 0.03 0.02 0.12 -0.05 0.01 -0.07 0.08 6 8 0.00 0.07 0.05 0.02 0.19 0.06 0.00 -0.10 0.03 7 6 0.04 0.19 -0.15 -0.07 -0.08 0.03 -0.03 -0.03 0.01 8 1 0.07 0.24 -0.18 -0.09 -0.11 0.05 -0.07 -0.09 0.05 9 1 0.17 0.34 -0.25 -0.09 -0.11 0.06 -0.10 -0.11 0.04 10 1 -0.20 0.14 -0.22 0.01 -0.05 0.06 0.11 0.05 0.08 11 6 -0.01 -0.13 0.03 0.00 -0.10 0.02 0.01 0.01 0.07 12 1 -0.14 -0.16 -0.16 0.05 -0.13 -0.26 0.05 0.03 0.17 13 1 0.03 -0.08 0.10 -0.02 -0.22 0.08 -0.01 0.01 0.03 14 1 0.04 -0.30 0.10 -0.04 -0.18 0.16 -0.01 0.08 0.02 15 6 -0.01 -0.04 -0.02 0.02 -0.19 0.03 0.22 -0.12 -0.02 16 1 -0.03 -0.11 0.04 0.07 -0.57 0.16 0.33 -0.33 -0.06 17 6 -0.02 -0.11 -0.06 0.04 0.16 -0.03 0.24 0.06 0.02 18 1 -0.05 -0.31 -0.11 0.02 0.39 0.00 0.37 0.24 0.13 19 1 -0.01 0.11 -0.05 0.16 0.07 0.10 -0.14 0.02 -0.17 20 1 -0.04 0.17 0.05 -0.03 0.00 -0.11 -0.04 0.09 0.15 21 8 -0.14 -0.21 0.09 0.04 0.01 -0.02 -0.23 -0.17 -0.09 22 8 0.00 -0.04 0.03 -0.02 -0.11 -0.04 0.05 0.23 0.07 16 17 18 A A A Frequencies -- 484.9275 542.7059 593.9449 Red. masses -- 7.3051 4.4753 4.6710 Frc consts -- 1.0121 0.7766 0.9709 IR Inten -- 29.6383 5.5543 2.5100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.16 0.08 0.14 0.00 0.06 0.07 -0.12 2 6 -0.08 0.19 -0.13 0.00 0.24 -0.07 -0.13 -0.14 0.07 3 6 0.01 -0.02 0.16 0.03 0.03 0.05 -0.13 -0.02 0.04 4 8 0.02 -0.12 0.09 -0.06 -0.04 -0.02 0.10 -0.02 0.06 5 6 -0.11 -0.09 0.05 0.18 0.00 0.11 0.38 -0.06 0.00 6 8 0.03 -0.10 0.10 -0.07 -0.13 -0.12 -0.08 -0.04 0.00 7 6 -0.04 -0.04 0.01 -0.08 -0.09 0.01 0.08 0.09 -0.01 8 1 -0.05 -0.02 -0.01 -0.09 -0.11 0.03 0.07 0.12 -0.05 9 1 0.02 0.03 0.00 -0.11 -0.12 0.04 0.15 0.18 -0.05 10 1 -0.13 -0.08 -0.02 0.00 -0.05 0.05 -0.09 0.02 -0.08 11 6 0.00 -0.05 0.16 0.00 0.07 -0.14 -0.01 -0.01 0.02 12 1 -0.02 -0.05 0.17 0.01 0.12 0.17 0.00 0.00 0.06 13 1 0.00 -0.02 0.14 0.01 0.15 -0.18 -0.02 -0.01 0.00 14 1 0.01 -0.05 0.14 0.01 0.19 -0.27 -0.03 0.02 0.00 15 6 -0.07 -0.15 -0.17 0.03 0.01 0.06 -0.10 -0.08 -0.07 16 1 -0.06 -0.32 -0.11 -0.03 -0.18 0.22 -0.08 -0.14 -0.05 17 6 -0.07 -0.03 -0.21 0.01 -0.02 -0.10 -0.05 0.03 0.05 18 1 -0.11 -0.23 -0.26 -0.07 -0.34 -0.18 0.04 0.44 0.16 19 1 -0.06 -0.12 -0.22 0.00 0.21 0.00 -0.24 0.44 -0.10 20 1 -0.15 0.13 -0.21 -0.17 0.38 0.09 -0.03 -0.27 -0.07 21 8 0.22 0.10 0.03 0.03 -0.02 0.04 0.02 0.06 -0.08 22 8 0.10 0.31 0.02 -0.06 -0.11 0.15 -0.10 0.05 0.04 19 20 21 A A A Frequencies -- 622.6262 665.3689 730.1787 Red. masses -- 4.7320 4.7181 4.1276 Frc consts -- 1.0808 1.2307 1.2966 IR Inten -- 26.4378 5.4661 11.4732 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 -0.03 -0.08 -0.06 0.09 -0.06 -0.10 0.15 2 6 0.07 0.16 0.04 0.13 -0.01 -0.10 -0.15 0.08 -0.03 3 6 0.18 -0.03 -0.09 -0.16 0.29 0.28 -0.10 -0.13 -0.08 4 8 -0.10 0.05 -0.06 0.02 -0.04 -0.09 0.05 -0.06 0.13 5 6 0.26 -0.11 -0.15 0.11 -0.05 -0.09 0.08 -0.04 -0.09 6 8 -0.03 0.02 0.07 -0.02 0.05 0.03 -0.01 0.02 0.02 7 6 -0.06 -0.06 0.00 -0.03 -0.03 0.00 0.02 0.01 0.01 8 1 -0.04 -0.10 0.05 -0.06 -0.07 0.02 0.02 0.09 -0.06 9 1 -0.14 -0.17 0.05 -0.05 -0.07 0.02 0.13 0.16 -0.04 10 1 0.12 0.00 0.08 0.05 0.02 0.05 -0.23 -0.10 -0.10 11 6 -0.01 -0.06 0.13 0.00 -0.02 0.05 0.00 -0.01 0.05 12 1 -0.02 -0.08 -0.02 -0.01 -0.04 -0.08 0.00 -0.02 -0.03 13 1 -0.02 -0.08 0.13 -0.01 -0.04 0.06 -0.01 -0.03 0.05 14 1 -0.03 -0.10 0.18 -0.01 -0.06 0.09 -0.01 -0.04 0.08 15 6 -0.10 0.05 -0.06 0.04 0.07 0.10 0.16 0.08 0.16 16 1 -0.10 0.26 -0.14 -0.04 0.40 0.03 0.14 0.08 0.17 17 6 -0.06 0.00 0.10 0.00 -0.07 -0.07 0.12 0.02 -0.13 18 1 -0.06 -0.14 0.07 -0.15 -0.17 -0.18 0.10 -0.30 -0.16 19 1 0.20 -0.11 0.11 -0.33 0.20 0.03 -0.14 0.01 0.14 20 1 -0.06 0.44 0.37 0.27 -0.23 -0.33 -0.47 0.33 0.20 21 8 -0.03 -0.05 0.10 0.07 -0.10 -0.03 -0.04 0.10 -0.09 22 8 -0.07 0.09 -0.13 -0.05 0.01 -0.09 -0.03 0.00 -0.10 22 23 24 A A A Frequencies -- 818.2541 838.0503 880.2186 Red. masses -- 2.0541 2.1147 1.3754 Frc consts -- 0.8103 0.8751 0.6279 IR Inten -- 13.9908 11.6490 77.9420 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.08 -0.03 -0.03 -0.13 -0.01 -0.09 -0.02 -0.01 2 6 0.05 -0.08 -0.04 0.05 -0.02 -0.06 0.03 -0.03 0.02 3 6 -0.08 0.07 0.06 -0.06 0.05 0.03 -0.02 0.00 0.01 4 8 0.02 -0.02 0.01 0.02 -0.03 0.03 0.00 0.00 0.00 5 6 -0.06 0.01 -0.05 0.04 -0.02 0.08 0.06 -0.02 0.02 6 8 0.00 -0.08 0.00 0.00 0.11 0.01 -0.01 0.03 0.01 7 6 0.00 0.00 0.01 -0.01 -0.02 0.01 0.01 0.01 0.00 8 1 0.01 0.02 -0.01 -0.01 0.01 -0.02 0.01 0.01 0.00 9 1 0.02 0.02 -0.01 0.03 0.03 -0.01 0.01 0.01 0.00 10 1 -0.06 -0.03 -0.02 -0.09 -0.05 -0.03 -0.01 0.00 0.00 11 6 0.00 -0.03 0.06 0.01 0.05 -0.10 0.00 0.02 -0.03 12 1 -0.01 -0.01 0.17 0.01 0.01 -0.28 0.00 0.00 -0.10 13 1 0.00 0.01 0.03 -0.01 -0.01 -0.06 -0.01 -0.02 -0.02 14 1 0.00 0.02 0.00 -0.01 -0.02 0.01 0.00 -0.02 0.01 15 6 -0.05 0.12 0.01 -0.03 -0.04 -0.07 -0.01 0.07 -0.04 16 1 -0.06 -0.43 0.28 0.00 0.28 -0.26 0.17 -0.55 0.00 17 6 0.00 -0.02 0.03 0.01 -0.04 0.00 0.00 0.08 0.03 18 1 -0.02 0.12 0.04 0.02 0.27 0.04 0.06 -0.63 -0.03 19 1 0.38 -0.15 0.07 0.23 -0.34 0.06 0.24 -0.30 0.08 20 1 -0.31 0.37 0.43 -0.27 0.42 0.41 0.06 -0.17 -0.16 21 8 0.00 0.00 -0.04 -0.01 0.01 -0.04 -0.01 0.00 -0.01 22 8 0.01 0.00 -0.06 0.01 0.00 0.10 -0.01 0.01 0.03 25 26 27 A A A Frequencies -- 913.6246 936.0332 950.2365 Red. masses -- 2.6510 1.9232 1.6534 Frc consts -- 1.3037 0.9928 0.8796 IR Inten -- 54.3743 5.1272 13.4814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.04 0.01 -0.06 0.01 -0.15 0.09 0.01 2 6 0.14 0.06 0.00 0.01 0.10 0.02 -0.03 0.03 0.00 3 6 -0.03 0.07 -0.09 0.04 0.04 -0.06 0.00 -0.02 0.01 4 8 0.06 -0.07 0.12 0.03 -0.03 0.06 -0.01 0.01 -0.01 5 6 -0.01 0.04 -0.01 0.00 -0.05 0.01 0.06 0.04 -0.02 6 8 0.00 -0.04 -0.01 0.00 0.03 0.01 -0.01 -0.03 -0.01 7 6 -0.08 -0.10 0.03 -0.05 -0.07 0.02 0.01 0.01 -0.01 8 1 -0.05 0.03 -0.07 -0.05 0.00 -0.03 0.01 -0.01 0.01 9 1 0.12 0.15 -0.04 0.05 0.07 -0.01 -0.02 -0.02 0.01 10 1 -0.44 -0.27 -0.14 -0.22 -0.13 -0.07 0.06 0.04 0.02 11 6 0.00 -0.02 0.04 0.01 0.02 -0.03 0.00 -0.02 0.03 12 1 -0.01 0.00 0.16 0.00 0.00 -0.15 0.00 0.00 0.15 13 1 0.00 0.02 0.00 -0.01 -0.02 -0.01 0.01 0.03 0.00 14 1 0.01 0.03 -0.03 0.00 -0.03 0.03 0.00 0.03 -0.02 15 6 0.00 -0.10 0.01 -0.02 0.14 -0.02 0.04 0.00 0.01 16 1 0.01 0.42 -0.23 0.04 -0.50 0.20 0.08 0.08 -0.09 17 6 -0.01 0.07 0.10 0.00 -0.14 0.02 0.03 -0.11 -0.04 18 1 -0.06 -0.28 0.02 0.01 0.48 0.10 0.06 0.45 0.05 19 1 0.20 -0.02 0.09 -0.22 0.03 -0.17 0.58 -0.40 0.35 20 1 0.36 -0.06 -0.08 0.41 -0.14 -0.15 0.08 -0.14 -0.19 21 8 -0.08 0.04 -0.10 -0.03 0.01 -0.03 0.01 0.00 0.01 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1061.9774 1065.3809 1069.2242 Red. masses -- 1.2707 1.3428 1.5756 Frc consts -- 0.8444 0.8980 1.0613 IR Inten -- 12.9329 2.6244 89.1222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.04 0.02 0.00 -0.10 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 4 8 0.00 0.00 0.00 0.05 0.00 -0.04 0.00 0.01 0.02 5 6 0.01 -0.02 0.00 0.01 0.05 0.00 0.02 0.12 0.00 6 8 0.05 -0.02 0.02 0.00 0.01 -0.02 0.02 0.04 -0.04 7 6 -0.01 0.01 0.01 -0.09 0.05 0.08 0.02 -0.03 -0.05 8 1 0.05 0.02 0.00 0.64 0.33 -0.01 -0.28 -0.17 0.01 9 1 -0.02 -0.03 -0.02 -0.25 -0.35 -0.22 0.08 0.14 0.10 10 1 0.00 -0.02 -0.01 -0.06 -0.31 -0.15 0.07 0.16 0.08 11 6 -0.13 0.04 -0.03 -0.01 -0.03 0.02 -0.05 -0.09 0.05 12 1 0.26 0.01 -0.23 0.00 0.01 0.21 0.05 0.03 0.54 13 1 0.12 -0.15 0.70 0.01 0.06 -0.02 0.06 0.11 0.08 14 1 0.23 0.00 -0.51 0.01 0.06 -0.09 0.08 0.17 -0.37 15 6 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.02 0.02 -0.05 16 1 -0.04 0.03 0.05 0.10 -0.07 -0.12 0.28 -0.18 -0.33 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 18 1 0.00 0.01 0.00 0.01 0.00 0.01 -0.03 0.00 -0.01 19 1 0.03 -0.02 0.00 -0.06 0.07 0.04 -0.14 0.17 0.09 20 1 0.01 -0.01 -0.01 -0.03 0.01 0.00 0.00 0.05 0.04 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 31 32 33 A A A Frequencies -- 1101.9639 1113.2274 1116.9673 Red. masses -- 1.8976 2.0077 1.6828 Frc consts -- 1.3576 1.4659 1.2370 IR Inten -- 15.2257 35.7858 46.5092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 0.01 0.02 0.01 0.02 -0.01 -0.01 2 6 -0.04 -0.06 -0.01 -0.06 -0.06 0.03 0.05 0.05 -0.03 3 6 0.04 0.03 0.00 0.02 0.00 0.01 -0.07 -0.06 0.01 4 8 0.11 0.11 0.00 0.13 0.12 0.01 0.06 -0.04 0.09 5 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 6 8 0.00 0.02 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.01 7 6 -0.12 -0.12 -0.03 -0.14 -0.10 -0.05 -0.07 0.06 -0.11 8 1 -0.11 -0.06 -0.04 -0.08 -0.09 -0.01 0.04 -0.20 0.16 9 1 0.03 0.09 0.01 -0.06 0.00 0.02 -0.40 -0.40 0.08 10 1 -0.07 -0.01 0.01 0.07 0.05 0.05 0.59 0.28 0.17 11 6 -0.01 -0.03 0.00 0.01 0.05 0.00 0.01 0.01 -0.01 12 1 0.01 0.01 0.14 0.01 -0.01 -0.29 -0.01 0.00 -0.07 13 1 0.01 0.05 -0.03 -0.01 -0.09 0.08 0.00 -0.01 0.00 14 1 0.01 0.05 -0.10 -0.03 -0.11 0.20 -0.02 -0.03 0.07 15 6 -0.02 -0.02 -0.02 0.03 0.01 0.02 -0.02 0.00 0.00 16 1 -0.39 0.09 0.40 0.38 -0.11 -0.39 -0.06 0.04 0.04 17 6 0.01 0.02 -0.06 -0.01 0.00 -0.01 0.00 -0.01 0.04 18 1 0.65 -0.11 0.30 -0.55 0.08 -0.31 0.20 -0.03 0.15 19 1 0.01 -0.02 0.05 0.03 0.06 0.07 -0.01 0.02 -0.01 20 1 -0.06 0.00 0.04 -0.14 0.00 0.07 0.09 -0.01 -0.07 21 8 0.02 -0.01 0.02 0.01 0.00 0.02 -0.03 0.02 -0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1132.4190 1158.9670 1172.1266 Red. masses -- 1.5002 3.2264 2.5016 Frc consts -- 1.1335 2.5534 2.0250 IR Inten -- 19.0207 32.4353 193.0303 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 0.04 0.02 0.01 -0.04 0.03 0.03 2 6 0.01 0.01 -0.05 0.03 0.05 -0.05 -0.10 -0.12 0.02 3 6 0.00 0.01 0.01 -0.04 -0.06 0.03 0.12 0.18 -0.08 4 8 -0.03 -0.01 -0.01 0.00 0.04 -0.04 -0.02 -0.10 0.07 5 6 -0.01 0.07 0.00 -0.04 -0.01 -0.05 0.00 -0.02 -0.02 6 8 0.00 -0.07 -0.07 -0.02 -0.06 0.27 -0.01 -0.02 0.06 7 6 0.03 0.00 0.02 0.01 -0.02 0.02 0.00 0.05 -0.02 8 1 0.00 0.04 -0.02 0.00 0.06 -0.06 0.00 -0.15 0.14 9 1 0.07 0.06 -0.01 0.11 0.12 -0.03 -0.17 -0.20 0.06 10 1 -0.09 -0.04 -0.03 -0.10 -0.02 -0.02 0.11 -0.04 -0.02 11 6 0.00 0.08 0.08 0.02 -0.01 -0.26 0.00 0.00 -0.06 12 1 0.01 -0.01 -0.39 -0.05 0.02 0.21 -0.02 0.00 0.06 13 1 -0.04 -0.18 0.18 0.03 0.02 -0.15 -0.01 -0.03 -0.03 14 1 -0.01 -0.19 0.31 -0.05 0.02 -0.09 0.02 0.00 -0.07 15 6 -0.04 0.00 -0.03 -0.04 0.01 0.02 0.01 -0.01 0.00 16 1 0.17 -0.08 -0.26 0.25 -0.03 -0.32 0.15 -0.09 -0.14 17 6 -0.01 -0.01 -0.01 -0.01 -0.03 0.04 -0.03 0.05 -0.12 18 1 0.47 -0.04 0.27 0.29 0.00 0.21 0.11 -0.02 -0.04 19 1 -0.02 0.30 0.31 0.06 0.39 0.40 0.04 0.21 0.29 20 1 -0.02 0.03 -0.04 -0.20 -0.05 -0.23 0.51 0.16 0.50 21 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 22 8 0.00 -0.01 0.01 0.00 0.03 -0.04 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1224.1214 1237.6779 1244.4037 Red. masses -- 1.8951 1.0559 1.0660 Frc consts -- 1.6731 0.9530 0.9726 IR Inten -- 133.2433 36.9460 19.3345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 4 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 5 6 0.02 0.15 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 6 8 -0.01 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.03 -0.04 -0.03 -0.01 0.03 -0.06 8 1 0.01 -0.02 0.02 0.21 0.28 -0.21 0.36 -0.39 0.43 9 1 0.04 0.05 -0.02 -0.24 -0.17 0.47 -0.02 0.23 0.55 10 1 0.02 -0.04 -0.02 -0.46 0.51 0.20 -0.16 -0.23 -0.19 11 6 0.01 0.03 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.03 0.08 -0.05 0.00 0.01 0.09 0.00 -0.01 13 1 -0.01 -0.16 0.11 -0.02 -0.06 0.00 0.02 0.08 -0.02 14 1 -0.02 -0.15 0.17 0.01 0.01 -0.02 0.00 -0.03 0.02 15 6 0.03 0.01 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.43 0.03 0.46 -0.01 0.00 0.01 -0.02 0.00 0.01 17 6 0.06 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 18 1 -0.37 0.02 -0.27 -0.01 0.00 -0.01 -0.02 0.00 0.00 19 1 0.02 0.25 0.34 0.00 0.01 0.02 0.01 0.03 0.04 20 1 0.16 0.02 0.12 0.05 0.01 0.03 -0.16 -0.04 -0.10 21 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1251.1727 1252.7684 1256.4785 Red. masses -- 1.0570 1.2284 1.2194 Frc consts -- 0.9749 1.1359 1.1343 IR Inten -- 27.5917 4.1238 35.1559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.02 -0.01 -0.04 -0.05 0.02 4 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 5 6 0.00 -0.01 0.00 -0.03 -0.09 0.02 0.02 0.07 -0.01 6 8 -0.01 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.04 0.02 7 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 -0.03 0.07 -0.07 -0.06 0.05 -0.06 0.08 0.01 0.01 9 1 -0.01 -0.03 -0.04 -0.03 -0.07 -0.05 0.06 0.10 0.05 10 1 -0.01 0.06 0.04 0.00 0.05 0.03 -0.02 0.00 0.00 11 6 -0.06 0.01 0.00 -0.01 -0.06 0.02 0.00 -0.04 -0.04 12 1 0.70 0.05 0.07 0.08 -0.06 -0.27 0.12 -0.03 -0.13 13 1 0.01 0.35 -0.27 0.21 0.47 0.07 0.28 0.41 0.27 14 1 0.19 -0.49 0.12 -0.24 0.37 0.03 -0.33 0.23 0.30 15 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.01 -0.01 0.02 16 1 0.00 0.00 0.00 -0.07 0.00 0.07 0.05 -0.02 -0.04 17 6 0.00 0.00 0.00 0.04 -0.01 0.01 -0.03 0.01 -0.02 18 1 0.00 0.00 0.00 -0.09 -0.02 -0.07 0.08 0.00 0.04 19 1 0.01 0.03 0.03 0.12 0.35 0.46 -0.08 -0.22 -0.29 20 1 0.04 0.01 0.02 -0.15 -0.05 -0.10 0.37 0.10 0.24 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 43 44 45 A A A Frequencies -- 1283.5563 1335.6623 1348.2848 Red. masses -- 1.5220 1.2014 1.3495 Frc consts -- 1.4774 1.2628 1.4454 IR Inten -- 250.6731 68.6189 153.7933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.01 0.01 -0.03 2 6 0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 3 6 -0.08 -0.12 0.05 0.04 0.05 -0.02 -0.01 -0.02 0.01 4 8 0.00 0.04 -0.04 -0.04 -0.05 0.02 0.01 0.01 -0.01 5 6 -0.03 -0.09 0.02 0.00 0.00 0.00 -0.02 -0.10 0.03 6 8 0.01 0.04 -0.02 0.00 0.00 0.00 0.01 0.06 -0.07 7 6 -0.02 -0.01 0.00 -0.06 -0.05 0.00 0.00 0.00 0.00 8 1 0.20 0.01 0.05 0.49 0.24 -0.09 -0.04 -0.03 0.01 9 1 0.16 0.26 0.05 0.31 0.47 0.00 -0.03 -0.04 0.00 10 1 0.10 -0.01 0.01 0.44 0.26 0.25 -0.04 -0.03 -0.03 11 6 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 0.01 -0.07 12 1 -0.07 -0.02 -0.09 0.00 0.01 0.07 -0.01 0.11 0.58 13 1 -0.14 -0.11 -0.23 0.02 -0.02 0.07 0.12 -0.18 0.48 14 1 0.16 0.01 -0.25 -0.03 -0.03 0.06 -0.15 -0.25 0.46 15 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 16 1 0.03 0.00 -0.03 -0.01 0.00 0.00 0.02 0.01 -0.02 17 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 -0.02 0.00 19 1 0.07 0.20 0.25 0.00 -0.01 -0.01 0.06 0.10 0.13 20 1 0.62 0.12 0.34 -0.13 -0.03 -0.07 0.08 0.00 0.02 21 8 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1431.4491 1488.0963 1525.3326 Red. masses -- 7.0611 8.2268 6.3636 Frc consts -- 8.5246 10.7336 8.7233 IR Inten -- 31.5914 26.7892 24.2158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.17 0.30 -0.01 0.17 0.39 -0.04 -0.11 -0.22 2 6 0.32 0.01 0.29 -0.20 -0.01 -0.35 -0.03 -0.01 -0.10 3 6 -0.04 -0.07 0.01 0.00 0.01 0.01 0.00 0.02 -0.01 4 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 -0.13 0.00 0.00 -0.09 -0.01 0.01 0.03 -0.01 6 8 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 12 1 -0.01 0.02 0.09 -0.01 0.01 0.04 0.00 0.00 0.00 13 1 0.00 -0.05 0.05 0.01 -0.01 0.03 0.00 -0.01 0.00 14 1 -0.01 -0.04 0.04 -0.01 0.00 0.01 0.00 -0.01 0.01 15 6 0.13 -0.06 -0.24 0.16 -0.08 -0.38 0.45 0.03 0.05 16 1 0.04 -0.25 -0.05 -0.23 -0.13 0.22 0.19 0.02 0.38 17 6 -0.27 0.02 -0.25 0.06 0.00 0.35 -0.43 0.00 0.13 18 1 0.11 0.29 0.00 -0.35 -0.08 0.05 -0.01 0.08 0.41 19 1 -0.22 0.06 -0.01 -0.16 -0.03 -0.01 0.14 0.23 0.23 20 1 -0.44 0.08 0.12 0.23 0.14 0.02 -0.17 0.10 0.00 21 8 -0.04 0.01 -0.04 0.04 0.00 0.03 0.02 -0.01 0.02 22 8 -0.01 0.00 -0.03 -0.01 -0.01 -0.04 0.01 0.01 0.04 49 50 51 A A A Frequencies -- 1766.9330 1819.2256 2660.4124 Red. masses -- 12.9771 12.7352 1.0900 Frc consts -- 23.8709 24.8330 4.5454 IR Inten -- 309.2537 571.4116 57.4244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.04 -0.01 -0.02 -0.02 0.00 0.00 0.00 2 6 0.02 0.00 0.01 -0.08 -0.04 -0.04 0.00 0.00 0.00 3 6 -0.12 0.03 -0.12 0.55 -0.12 0.57 0.00 0.00 0.00 4 8 0.00 0.00 0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 5 6 0.09 0.09 0.78 0.02 0.02 0.16 0.00 0.00 0.00 6 8 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 -0.03 -0.04 0.03 0.00 0.01 0.01 9 1 0.01 0.01 -0.01 -0.04 -0.03 0.05 0.00 0.00 0.00 10 1 0.02 0.01 0.01 -0.09 -0.06 -0.03 0.00 -0.01 0.01 11 6 0.00 0.01 -0.03 0.00 0.00 0.00 -0.08 0.04 0.01 12 1 0.01 0.00 -0.05 0.00 0.00 -0.01 -0.02 -0.33 0.06 13 1 -0.01 0.02 -0.01 0.01 0.01 -0.02 0.78 -0.31 -0.31 14 1 0.01 0.02 -0.03 0.00 0.01 -0.01 0.20 0.16 0.15 15 6 0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 17 6 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 19 1 0.09 0.06 0.09 0.03 0.02 0.02 -0.01 -0.01 0.01 20 1 -0.03 0.02 -0.01 0.08 0.05 0.02 0.00 0.00 0.00 21 8 0.07 -0.03 0.08 -0.34 0.11 -0.38 0.00 0.00 0.00 22 8 -0.06 -0.02 -0.55 -0.01 0.00 -0.11 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2669.0748 2677.6718 2688.6618 Red. masses -- 1.0910 1.0903 1.0916 Frc consts -- 4.5791 4.6059 4.6494 IR Inten -- 65.4316 58.6554 58.1994 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 0.06 0.02 0.00 0.00 0.00 -0.01 0.02 -0.08 8 1 0.11 -0.41 -0.50 0.00 0.01 0.01 -0.12 0.36 0.36 9 1 0.60 -0.40 0.20 -0.01 0.01 0.00 0.34 -0.23 0.06 10 1 -0.03 0.01 0.04 0.00 0.00 0.00 -0.12 -0.37 0.63 11 6 0.00 0.00 0.00 -0.04 -0.07 -0.02 0.00 0.00 0.00 12 1 0.00 0.01 0.00 -0.05 0.63 -0.11 0.00 0.01 0.00 13 1 0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 0.01 0.01 14 1 0.01 0.01 0.01 0.59 0.32 0.36 -0.01 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.5307 2705.1099 2748.6100 Red. masses -- 1.0698 1.0693 1.0240 Frc consts -- 4.5866 4.6101 4.5581 IR Inten -- 116.0498 183.4449 23.0365 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.03 0.03 0.02 -0.03 0.00 0.00 0.00 2 6 -0.01 -0.04 0.03 0.01 0.04 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 12 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.68 -0.10 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.40 -0.16 -0.14 14 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.44 -0.26 -0.26 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.02 0.01 0.01 0.05 0.02 0.04 0.01 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.01 0.07 0.03 0.00 -0.05 -0.01 0.00 0.02 19 1 -0.49 -0.41 0.44 -0.39 -0.33 0.35 0.00 0.00 0.00 20 1 0.12 0.48 -0.37 -0.15 -0.60 0.47 0.00 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2755.1105 2763.6111 2772.6937 Red. masses -- 1.0227 1.0754 1.0846 Frc consts -- 4.5738 4.8393 4.9126 IR Inten -- 27.7005 103.9864 159.4085 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 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 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 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.12 -0.35 -0.41 0.00 0.00 0.00 0.00 -0.01 -0.01 9 1 -0.40 0.29 -0.12 0.00 0.00 0.00 -0.01 0.01 0.00 10 1 -0.10 -0.32 0.57 0.00 -0.01 0.01 0.00 -0.01 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 15 6 0.00 0.00 0.00 0.03 0.01 0.02 -0.05 -0.02 -0.04 16 1 -0.02 -0.01 -0.01 -0.41 -0.15 -0.32 0.64 0.23 0.49 17 6 0.00 0.00 0.00 0.04 0.01 -0.06 0.02 0.00 -0.04 18 1 0.02 0.00 -0.03 -0.42 -0.09 0.71 -0.27 -0.06 0.46 19 1 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.03 -0.03 20 1 0.00 0.01 -0.01 -0.02 -0.07 0.06 0.00 -0.02 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1448.546712355.636352477.82449 X 0.99862 0.05221 0.00632 Y -0.05032 0.98346 -0.17398 Z -0.01530 0.17342 0.98473 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05979 0.03677 0.03496 Rotational constants (GHZ): 1.24590 0.76614 0.72836 1 imaginary frequencies ignored. Zero-point vibrational energy 408312.8 (Joules/Mol) 97.58909 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.82 63.00 91.71 106.41 162.70 (Kelvin) 184.06 217.87 293.22 341.67 369.31 404.04 430.57 556.82 606.69 697.70 780.83 854.55 895.82 957.32 1050.56 1177.28 1205.77 1266.44 1314.50 1346.74 1367.18 1527.95 1532.84 1538.37 1585.48 1601.68 1607.06 1629.30 1667.49 1686.43 1761.24 1780.74 1790.42 1800.16 1802.45 1807.79 1846.75 1921.72 1939.88 2059.53 2141.04 2194.61 2542.22 2617.46 3827.74 3840.20 3852.57 3868.38 3881.14 3892.04 3954.63 3963.98 3976.22 3989.28 Zero-point correction= 0.155518 (Hartree/Particle) Thermal correction to Energy= 0.168375 Thermal correction to Enthalpy= 0.169319 Thermal correction to Gibbs Free Energy= 0.114773 Sum of electronic and zero-point Energies= 0.016612 Sum of electronic and thermal Energies= 0.029469 Sum of electronic and thermal Enthalpies= 0.030413 Sum of electronic and thermal Free Energies= -0.024133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.657 44.785 114.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.515 Vibrational 103.879 38.823 42.986 Vibration 1 0.594 1.983 5.711 Vibration 2 0.595 1.980 5.080 Vibration 3 0.597 1.972 4.338 Vibration 4 0.599 1.966 4.045 Vibration 5 0.607 1.939 3.215 Vibration 6 0.611 1.925 2.977 Vibration 7 0.619 1.901 2.654 Vibration 8 0.639 1.834 2.099 Vibration 9 0.656 1.783 1.822 Vibration 10 0.666 1.751 1.684 Vibration 11 0.680 1.709 1.529 Vibration 12 0.692 1.675 1.421 Vibration 13 0.755 1.498 1.012 Vibration 14 0.784 1.423 0.886 Vibration 15 0.841 1.283 0.697 Vibration 16 0.898 1.156 0.559 Vibration 17 0.952 1.045 0.460 Q Log10(Q) Ln(Q) Total Bot 0.161458D-52 -52.791940 -121.557934 Total V=0 0.551156D+19 18.741274 43.153379 Vib (Bot) 0.177954D-66 -66.749692 -153.696847 Vib (Bot) 1 0.650023D+01 0.812929 1.871838 Vib (Bot) 2 0.472408D+01 0.674317 1.552672 Vib (Bot) 3 0.323828D+01 0.510315 1.175043 Vib (Bot) 4 0.278696D+01 0.445131 1.024952 Vib (Bot) 5 0.181002D+01 0.257684 0.593340 Vib (Bot) 6 0.159445D+01 0.202610 0.466527 Vib (Bot) 7 0.133851D+01 0.126623 0.291559 Vib (Bot) 8 0.976961D+00 -0.010123 -0.023308 Vib (Bot) 9 0.826635D+00 -0.082686 -0.190392 Vib (Bot) 10 0.757915D+00 -0.120379 -0.277184 Vib (Bot) 11 0.684346D+00 -0.164724 -0.379292 Vib (Bot) 12 0.635755D+00 -0.196710 -0.452943 Vib (Bot) 13 0.464880D+00 -0.332660 -0.765977 Vib (Bot) 14 0.415882D+00 -0.381030 -0.877355 Vib (Bot) 15 0.343429D+00 -0.464163 -1.068774 Vib (Bot) 16 0.291188D+00 -0.535827 -1.233788 Vib (Bot) 17 0.252968D+00 -0.596935 -1.374493 Vib (V=0) 0.607466D+05 4.783522 11.014466 Vib (V=0) 1 0.701944D+01 0.846302 1.948683 Vib (V=0) 2 0.525046D+01 0.720198 1.658316 Vib (V=0) 3 0.377665D+01 0.577107 1.328838 Vib (V=0) 4 0.333146D+01 0.522634 1.203410 Vib (V=0) 5 0.237781D+01 0.376178 0.866181 Vib (V=0) 6 0.217101D+01 0.336661 0.775191 Vib (V=0) 7 0.192885D+01 0.285299 0.656925 Vib (V=0) 8 0.159748D+01 0.203434 0.468425 Vib (V=0) 9 0.146609D+01 0.166160 0.382597 Vib (V=0) 10 0.140798D+01 0.148598 0.342159 Vib (V=0) 11 0.134754D+01 0.129543 0.298283 Vib (V=0) 12 0.130882D+01 0.116879 0.269123 Vib (V=0) 13 0.118272D+01 0.072884 0.167821 Vib (V=0) 14 0.115035D+01 0.060831 0.140068 Vib (V=0) 15 0.110658D+01 0.043984 0.101277 Vib (V=0) 16 0.107861D+01 0.032865 0.075674 Vib (V=0) 17 0.106035D+01 0.025449 0.058600 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.104088D+07 6.017402 13.855580 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002047 -0.000000484 0.000000100 2 6 0.000000481 0.000003341 0.000002340 3 6 -0.000001065 -0.000001388 -0.000000779 4 8 0.000000374 -0.000000137 0.000002020 5 6 0.000002428 -0.000001215 0.000000589 6 8 -0.000001830 -0.000000293 -0.000000972 7 6 0.000000140 0.000000437 -0.000000737 8 1 0.000000005 -0.000000046 -0.000000138 9 1 -0.000000511 -0.000000203 0.000000044 10 1 0.000000753 0.000000421 -0.000000165 11 6 0.000000808 0.000000352 0.000000298 12 1 0.000000504 0.000000000 -0.000000138 13 1 -0.000000558 0.000000476 -0.000000834 14 1 -0.000000267 0.000000487 0.000000134 15 6 -0.000003355 0.000005510 0.000000392 16 1 -0.000000322 -0.000000967 0.000000501 17 6 -0.000000319 -0.000012727 -0.000006024 18 1 0.000001680 0.000005855 0.000002521 19 1 0.000001496 -0.000001133 0.000000693 20 1 -0.000001352 0.000001269 0.000000317 21 8 -0.000000073 0.000000154 0.000000181 22 8 -0.000001064 0.000000290 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012727 RMS 0.000002269 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008717 RMS 0.000002039 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.32539 0.00030 0.00184 0.00379 0.00904 Eigenvalues --- 0.01146 0.01501 0.01724 0.02060 0.02648 Eigenvalues --- 0.03311 0.04837 0.05313 0.05999 0.06022 Eigenvalues --- 0.06075 0.06101 0.06245 0.08409 0.08972 Eigenvalues --- 0.09127 0.10020 0.10491 0.11294 0.11466 Eigenvalues --- 0.12876 0.13604 0.14097 0.14307 0.14347 Eigenvalues --- 0.14660 0.14825 0.14987 0.16967 0.18336 Eigenvalues --- 0.18861 0.20744 0.21828 0.25690 0.25855 Eigenvalues --- 0.26059 0.26125 0.26246 0.26715 0.27011 Eigenvalues --- 0.27355 0.27699 0.28819 0.34086 0.35801 Eigenvalues --- 0.37387 0.40025 0.42243 0.48380 0.50414 Eigenvalues --- 0.57789 0.65748 0.76826 0.92310 0.92719 Eigenvectors required to have negative eigenvalues: A30 A28 R20 D6 R2 1 0.42491 0.42092 0.26839 -0.26028 -0.25227 R5 A32 D15 A29 A27 1 -0.24391 -0.22301 -0.21279 -0.20696 -0.20304 Angle between quadratic step and forces= 83.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031921 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80999 0.00000 0.00000 0.00000 0.00000 2.80998 R2 2.68473 0.00000 0.00000 -0.00001 -0.00001 2.68472 R3 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 R4 2.80629 0.00000 0.00000 0.00000 0.00000 2.80629 R5 2.68697 0.00000 0.00000 -0.00001 -0.00001 2.68696 R6 2.07271 0.00000 0.00000 0.00000 0.00000 2.07271 R7 2.61225 0.00000 0.00000 -0.00001 -0.00001 2.61224 R8 2.27968 0.00000 0.00000 0.00000 0.00000 2.27968 R9 2.74737 0.00000 0.00000 0.00000 0.00000 2.74737 R10 2.60284 0.00000 0.00000 0.00000 0.00000 2.60285 R11 2.29083 0.00000 0.00000 0.00000 0.00000 2.29083 R12 2.72537 0.00000 0.00000 0.00000 0.00000 2.72537 R13 2.07034 0.00000 0.00000 0.00000 0.00000 2.07033 R14 2.07088 0.00000 0.00000 0.00001 0.00001 2.07089 R15 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R16 2.07717 0.00000 0.00000 0.00000 0.00000 2.07717 R17 2.07602 0.00000 0.00000 0.00000 0.00000 2.07601 R18 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R19 2.03429 0.00000 0.00000 0.00000 0.00000 2.03429 R20 2.61928 0.00000 0.00000 0.00002 0.00002 2.61930 R21 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 A1 2.27468 0.00000 0.00000 -0.00002 -0.00002 2.27467 A2 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A3 2.04889 0.00000 0.00000 0.00001 0.00001 2.04891 A4 2.11246 0.00000 0.00000 0.00002 0.00002 2.11247 A5 1.96620 0.00000 0.00000 -0.00001 -0.00001 1.96619 A6 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A7 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A8 2.24309 0.00000 0.00000 -0.00001 -0.00001 2.24308 A9 2.12917 0.00000 0.00000 0.00001 0.00001 2.12917 A10 2.03489 0.00000 0.00000 0.00003 0.00003 2.03491 A11 2.15447 0.00000 0.00000 -0.00001 -0.00001 2.15446 A12 2.13980 0.00000 0.00000 0.00001 0.00001 2.13980 A13 1.98420 0.00000 0.00000 0.00000 0.00000 1.98420 A14 2.13992 0.00000 0.00000 0.00001 0.00001 2.13993 A15 1.88513 0.00000 0.00000 -0.00007 -0.00007 1.88507 A16 1.93044 0.00000 0.00000 0.00004 0.00004 1.93048 A17 1.79821 0.00000 0.00000 0.00004 0.00004 1.79825 A18 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.95607 0.00000 0.00000 0.00000 0.00000 1.95607 A20 1.95595 0.00000 0.00000 -0.00001 -0.00001 1.95594 A21 1.77772 0.00000 0.00000 0.00000 0.00000 1.77772 A22 1.89835 0.00000 0.00000 0.00002 0.00002 1.89837 A23 1.94554 0.00000 0.00000 -0.00001 -0.00001 1.94553 A24 1.93293 0.00000 0.00000 -0.00001 -0.00001 1.93292 A25 1.93446 0.00000 0.00000 0.00000 0.00000 1.93446 A26 1.96590 0.00000 0.00000 0.00000 0.00000 1.96591 A27 2.19360 0.00000 0.00000 0.00000 0.00000 2.19360 A28 1.81872 -0.00001 0.00000 -0.00001 -0.00001 1.81871 A29 2.26023 0.00000 0.00000 0.00000 0.00000 2.26023 A30 1.80419 -0.00001 0.00000 0.00000 0.00000 1.80418 A31 2.20139 0.00000 0.00000 -0.00002 -0.00002 2.20136 A32 2.27288 0.00001 0.00000 0.00001 0.00001 2.27289 D1 0.39402 0.00000 0.00000 0.00002 0.00002 0.39404 D2 -2.85847 0.00000 0.00000 -0.00001 -0.00001 -2.85849 D3 -2.41917 0.00000 0.00000 0.00001 0.00001 -2.41915 D4 0.61153 0.00000 0.00000 -0.00002 -0.00002 0.61151 D5 -2.13626 0.00000 0.00000 -0.00003 -0.00003 -2.13628 D6 1.14958 0.00000 0.00000 0.00003 0.00003 1.14961 D7 0.65645 0.00000 0.00000 -0.00002 -0.00002 0.65643 D8 -2.34090 0.00000 0.00000 0.00004 0.00004 -2.34086 D9 0.37287 0.00000 0.00000 0.00007 0.00007 0.37294 D10 -2.75778 0.00000 0.00000 0.00007 0.00007 -2.75771 D11 -3.14020 0.00000 0.00000 0.00008 0.00008 -3.14012 D12 0.01234 0.00000 0.00000 0.00008 0.00008 0.01242 D13 -2.48837 0.00000 0.00000 -0.00003 -0.00003 -2.48840 D14 0.55738 0.00000 0.00000 -0.00020 -0.00020 0.55718 D15 1.06197 0.00000 0.00000 -0.00004 -0.00004 1.06193 D16 -2.17547 0.00000 0.00000 -0.00021 -0.00021 -2.17567 D17 3.08832 0.00000 0.00000 0.00001 0.00001 3.08833 D18 -0.06337 0.00000 0.00000 0.00000 0.00000 -0.06336 D19 -1.39030 0.00000 0.00000 -0.00091 -0.00091 -1.39120 D20 0.72721 0.00000 0.00000 -0.00093 -0.00093 0.72629 D21 2.82046 0.00000 0.00000 -0.00090 -0.00090 2.81956 D22 -0.26016 0.00000 0.00000 -0.00004 -0.00004 -0.26020 D23 2.98342 0.00000 0.00000 -0.00001 -0.00001 2.98341 D24 3.00670 0.00000 0.00000 0.00010 0.00010 3.00681 D25 -1.23482 0.00000 0.00000 0.00010 0.00010 -1.23473 D26 0.94307 0.00000 0.00000 0.00011 0.00011 0.94318 D27 0.32777 0.00000 0.00000 0.00000 0.00000 0.32777 D28 -2.71241 0.00000 0.00000 0.00018 0.00018 -2.71223 D29 -2.66192 0.00000 0.00000 0.00005 0.00005 -2.66187 D30 0.58108 0.00000 0.00000 0.00024 0.00024 0.58131 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001580 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-1.848557D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.487 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4207 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1025 -DE/DX = 0.0 ! ! R4 R(2,3) 1.485 -DE/DX = 0.0 ! ! R5 R(2,17) 1.4219 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0968 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3823 -DE/DX = 0.0 ! ! R8 R(3,21) 1.2064 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4538 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3774 -DE/DX = 0.0 ! ! R11 R(5,22) 1.2123 -DE/DX = 0.0 ! ! R12 R(6,11) 1.4422 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0956 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0959 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0939 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0992 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0986 -DE/DX = 0.0 ! ! R18 R(11,14) 1.092 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0765 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3861 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0773 -DE/DX = 0.0 ! ! A1 A(5,1,15) 130.3298 -DE/DX = 0.0 ! ! A2 A(5,1,19) 109.7741 -DE/DX = 0.0 ! ! A3 A(15,1,19) 117.3929 -DE/DX = 0.0 ! ! A4 A(3,2,17) 121.0349 -DE/DX = 0.0 ! ! A5 A(3,2,20) 112.655 -DE/DX = 0.0 ! ! A6 A(17,2,20) 122.5626 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.4853 -DE/DX = 0.0 ! ! A8 A(2,3,21) 128.5194 -DE/DX = 0.0 ! ! A9 A(4,3,21) 121.9923 -DE/DX = 0.0 ! ! A10 A(3,4,7) 116.5903 -DE/DX = 0.0 ! ! A11 A(1,5,6) 123.4418 -DE/DX = 0.0 ! ! A12 A(1,5,22) 122.6014 -DE/DX = 0.0 ! ! A13 A(6,5,22) 113.6864 -DE/DX = 0.0 ! ! A14 A(5,6,11) 122.6084 -DE/DX = 0.0 ! ! A15 A(4,7,8) 108.0102 -DE/DX = 0.0 ! ! A16 A(4,7,9) 110.6061 -DE/DX = 0.0 ! ! A17 A(4,7,10) 103.0301 -DE/DX = 0.0 ! ! A18 A(8,7,9) 110.7298 -DE/DX = 0.0 ! ! A19 A(8,7,10) 112.0744 -DE/DX = 0.0 ! ! A20 A(9,7,10) 112.0679 -DE/DX = 0.0 ! ! A21 A(6,11,12) 101.8561 -DE/DX = 0.0 ! ! A22 A(6,11,13) 108.7674 -DE/DX = 0.0 ! ! A23 A(6,11,14) 111.4711 -DE/DX = 0.0 ! ! A24 A(12,11,13) 110.7487 -DE/DX = 0.0 ! ! A25 A(12,11,14) 110.8362 -DE/DX = 0.0 ! ! A26 A(13,11,14) 112.6381 -DE/DX = 0.0 ! ! A27 A(1,15,16) 125.6839 -DE/DX = 0.0 ! ! A28 A(1,15,17) 104.2047 -DE/DX = 0.0 ! ! A29 A(16,15,17) 129.5015 -DE/DX = 0.0 ! ! A30 A(2,17,15) 103.3723 -DE/DX = 0.0 ! ! A31 A(2,17,18) 126.1302 -DE/DX = 0.0 ! ! A32 A(15,17,18) 130.2264 -DE/DX = 0.0 ! ! D1 D(15,1,5,6) 22.5754 -DE/DX = 0.0 ! ! D2 D(15,1,5,22) -163.7785 -DE/DX = 0.0 ! ! D3 D(19,1,5,6) -138.6081 -DE/DX = 0.0 ! ! D4 D(19,1,5,22) 35.038 -DE/DX = 0.0 ! ! D5 D(5,1,15,16) -122.3985 -DE/DX = 0.0 ! ! D6 D(5,1,15,17) 65.866 -DE/DX = 0.0 ! ! D7 D(19,1,15,16) 37.6119 -DE/DX = 0.0 ! ! D8 D(19,1,15,17) -134.1236 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 21.3637 -DE/DX = 0.0 ! ! D10 D(17,2,3,21) -158.0091 -DE/DX = 0.0 ! ! D11 D(20,2,3,4) -179.9202 -DE/DX = 0.0 ! ! D12 D(20,2,3,21) 0.707 -DE/DX = 0.0 ! ! D13 D(3,2,17,15) -142.5733 -DE/DX = 0.0 ! ! D14 D(3,2,17,18) 31.9354 -DE/DX = 0.0 ! ! D15 D(20,2,17,15) 60.8462 -DE/DX = 0.0 ! ! D16 D(20,2,17,18) -124.645 -DE/DX = 0.0 ! ! D17 D(2,3,4,7) 176.9479 -DE/DX = 0.0 ! ! D18 D(21,3,4,7) -3.6307 -DE/DX = 0.0 ! ! D19 D(3,4,7,8) -79.6581 -DE/DX = 0.0 ! ! D20 D(3,4,7,9) 41.6662 -DE/DX = 0.0 ! ! D21 D(3,4,7,10) 161.6005 -DE/DX = 0.0 ! ! D22 D(1,5,6,11) -14.9059 -DE/DX = 0.0 ! ! D23 D(22,5,6,11) 170.9374 -DE/DX = 0.0 ! ! D24 D(5,6,11,12) 172.2715 -DE/DX = 0.0 ! ! D25 D(5,6,11,13) -70.7502 -DE/DX = 0.0 ! ! D26 D(5,6,11,14) 54.034 -DE/DX = 0.0 ! ! D27 D(1,15,17,2) 18.78 -DE/DX = 0.0 ! ! D28 D(1,15,17,18) -155.4099 -DE/DX = 0.0 ! ! D29 D(16,15,17,2) -152.5169 -DE/DX = 0.0 ! ! D30 D(16,15,17,18) 33.2932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C8H10O4|PS4615|20-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.8176312436,-0.8931279934,0.1713785615|C,0. 2012052347,-1.3900801521,-0.200642188|C,1.4724389691,-0.7374369288,0.2 034852239|O,1.6810356904,0.386621297,-0.5735943154|C,-1.4226338843,0.2 924369065,0.9773083779|O,-1.2990682271,1.5599543113,0.4526505914|C,2.8 543727447,1.1858213794,-0.2601918346|H,2.6166331054,1.8107122343,0.607 7223741|H,3.715202428,0.5411165088,-0.0498518202|H,2.997738432,1.77981 94577,-1.1675395356|C,-1.2329882278,1.8108346211,-0.9660254051|H,-1.28 44428386,2.9081644607,-1.0039470402|H,-0.2652108425,1.4533162371,-1.34 34761927|H,-2.079944012,1.3638886638,-1.4908640049|C,-1.729954194,-1.1 245516616,-1.2275992023|H,-2.553831555,-1.3663216906,-1.8769242747|C,- 0.3678836365,-1.1558936755,-1.4824534027|H,0.1746464844,-0.9553834396, -2.3912798297|H,-2.5235596395,-1.515891274,0.7452883626|H,-0.016587518 9,-2.2906484154,0.3863633635|O,2.2554984235,-1.0802898761,1.0546940764 |O,-1.2888816923,0.2485830292,2.1813621149||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.1389062|RMSD=5.141e-010|RMSF=2.269e-006|ZeroPoint=0.155 5181|Thermal=0.1683748|Dipole=-0.4577145,-0.0490423,-2.3622723|DipoleD eriv=0.0358777,-0.0797237,0.2281,0.2205042,-0.6246227,-0.2707249,0.343 9751,-0.1375063,-0.3722179,-0.6540517,0.083656,-0.2091294,-0.2372108,- 0.4077298,0.0637937,-0.2240997,0.1787991,-0.1673399,1.716621,-0.233806 1,0.2714045,0.7119214,1.4558047,-0.5437313,0.4951278,-0.8730298,1.2435 927,-0.811717,-0.3865886,0.1239698,-0.4403938,-1.0858948,0.3511828,0.0 002154,0.3013474,-0.5738038,0.2076177,0.2321938,0.1427177,-0.5374849,2 .0947696,-0.0703919,-0.3675574,-0.2167896,1.8721981,-0.2777886,-0.0710 585,0.0079857,0.1189954,-1.0455386,0.4673014,-0.0330655,0.433103,-0.75 75542,0.1430954,0.3664638,0.0284633,0.2749981,-0.1030342,0.0600023,0.1 53754,0.1448979,-0.3122977,0.078536,-0.0362843,0.0004444,-0.0215956,0. 1607625,0.0340498,0.0120724,0.0590561,0.1696635,0.2046756,-0.0384225,- 0.0187353,-0.0574673,0.1256094,-0.0005087,0.0027584,-0.0056806,0.14214 96,0.0888075,-0.0516965,-0.0270291,-0.0271615,0.1482581,-0.038512,-0.0 786821,-0.0736779,0.1926543,-0.2636413,0.0077957,-0.0301015,0.0618442, -0.4398712,-0.0328047,0.0089552,-0.213783,0.2511565,0.1647365,-0.00957 05,0.0112112,-0.0242944,0.2680722,-0.0363859,0.0027866,0.050241,0.0622 728,0.1805551,-0.0155239,-0.0324846,-0.014469,0.1525633,-0.0078669,-0. 0226915,0.0070753,0.0810412,0.1456129,-0.0143203,0.0507911,-0.0337892, 0.1384273,0.0048806,0.0501659,-0.0072243,0.0909645,-0.23058,-0.0303021 ,0.0763828,-0.097416,-0.1980431,0.0484943,-0.0847786,-0.0147997,-0.367 9024,0.2602605,0.0517485,0.1377012,0.0896798,0.1766511,0.0260486,0.111 5811,0.0309145,0.1994486,-0.1449865,-0.0418402,-0.1492508,-0.152273,-0 .0962738,-0.0860896,0.0206082,-0.0353927,-0.1983475,0.1502846,-0.01251 47,-0.1211853,0.0762406,0.1514189,-0.0149907,-0.0624173,0.0204431,0.28 84579,0.2906266,0.0420289,-0.0227488,0.1456061,0.167539,-0.1080604,-0. 1440123,-0.0738298,0.161577,-0.0144848,-0.0066664,-0.0243351,-0.088021 7,0.3207349,-0.0740264,0.0301294,-0.111342,0.1387982,-0.904991,0.28377 4,-0.3840207,-0.0373856,-0.6721946,0.1696795,-0.3735934,0.3814438,-0.8 236612,-0.3651286,-0.0392446,-0.0602614,0.0691752,-0.6873549,0.0585953 ,0.1588428,0.1556961,-1.3208748|Polar=101.6484009,-0.4287772,67.544377 4,4.7154048,-8.23769,93.5435984|HyperPolar=65.3876979,32.7236076,-29.0 331517,-74.3651683,-48.3850051,35.3433498,73.6732661,22.8451197,37.018 3231,-44.1607648|PG=C01 [X(C8H10O4)]|NImag=1||0.17697377,0.11803084,0. 36847871,-0.10725182,0.11375438,0.63659764,0.05685523,-0.00476801,0.03 134489,0.37971372,-0.00226367,-0.01606779,-0.00223232,0.10009926,0.337 60258,-0.06292193,0.01174108,-0.04755536,0.23531041,-0.13000701,0.4614 6400,-0.00280776,-0.01005808,-0.00299917,-0.17679541,-0.05944742,-0.01 375345,0.65525685,-0.01686278,-0.00295437,-0.01181023,-0.04504802,-0.0 9130742,-0.03609129,0.02223559,0.40384653,-0.01085676,0.00328053,-0.00 677710,-0.02211220,-0.03027964,-0.08326073,0.34987192,-0.19186326,0.57 305646,0.00020094,0.00072203,0.00055076,-0.01932587,-0.03575001,0.0097 6147,-0.06391793,-0.02236677,-0.00194322,0.30077130,0.00272161,0.00233 008,0.00215505,-0.03488175,-0.03058073,0.00542265,-0.02650002,-0.17022 140,0.08950937,0.15166070,0.36805143,-0.00074346,-0.00067491,-0.000106 16,0.00829131,0.00258085,0.01128102,0.00219461,0.09073476,-0.11390850, 0.07964293,-0.13161596,0.22545130,-0.05328357,-0.03154541,0.00005287,- 0.02090151,0.00298778,0.01285127,0.00296173,0.01235275,0.00497448,-0.0 0016820,-0.00300935,-0.00001521,0.18751903,-0.05343165,-0.15397190,-0. 07719581,0.01461811,-0.01299179,-0.01982892,0.01624171,0.01799370,-0.0 0333011,-0.00302782,-0.00975090,0.00182005,0.06803967,0.48518995,-0.02 123958,-0.06081365,-0.08581661,0.00070571,-0.00220868,-0.00246999,0.00 998218,0.00127716,0.01172848,-0.00197705,0.00083339,-0.00225491,0.0830 3462,0.01064164,0.90468723,0.00686527,-0.01138543,-0.00521819,0.002774 39,0.00059910,-0.00211927,-0.00146534,-0.00434818,0.00027056,-0.000929 85,0.00247675,0.00036568,-0.03285106,-0.02261462,0.00851866,0.04690771 ,-0.01216994,-0.04701099,-0.00401266,0.00144823,-0.00062198,-0.0013177 6,-0.00406423,-0.00643858,0.00243538,0.00165733,0.00406090,-0.00130943 ,-0.02103501,-0.24155190,0.02390430,0.03815284,0.37295760,-0.00349911, -0.00202967,0.00670069,0.00076520,-0.00062001,-0.00037829,0.00146573,0 .00386678,-0.00366786,0.00007566,-0.00257289,0.00136834,0.01087553,0.0 5271347,-0.05480011,-0.02082249,-0.13932476,0.47335395,-0.00068931,-0. 00039554,-0.00064844,0.00320001,0.00102305,-0.00304347,-0.00837145,-0. 03092895,0.02217838,-0.16704108,-0.07155580,-0.04943875,0.00051014,0.0 0225636,0.00044807,-0.00037667,-0.00097081,0.00037699,0.39458844,0.000 44726,0.00003672,0.00022472,-0.00167283,-0.00093506,0.00373857,-0.0295 7956,-0.04023975,0.00663142,-0.06400157,-0.08502660,-0.01571879,-0.000 39847,-0.00106210,0.00080402,0.00030707,0.00053931,-0.00051521,-0.0037 8096,0.40677124,-0.00014670,-0.00060400,-0.00019549,0.00057609,0.00697 148,0.00027370,0.02153839,0.00613165,0.00671916,-0.05838255,-0.0240319 8,-0.06349006,0.00008446,0.00149113,-0.00022370,-0.00012853,-0.0007475 9,0.00056370,0.00539022,-0.01604062,0.41355958,0.00012014,0.00013744,0 .00015212,-0.00043600,0.00028408,0.00083210,0.00005644,-0.00032830,-0. 00323441,-0.00660875,-0.02344901,-0.01767166,-0.00028744,-0.00076143,- 0.00008142,0.00026066,0.00029887,-0.00007541,-0.04325048,0.02867602,0. 03880480,0.05245253,-0.00006629,-0.00025036,-0.00012968,0.00006601,0.0 0052990,0.00053093,-0.00212533,-0.00232917,-0.00273663,-0.01136316,-0. 01999199,-0.01874490,0.00011132,0.00077155,-0.00000217,-0.00011701,-0. 00036865,0.00014449,0.02371931,-0.09094892,-0.07786692,-0.02007604,0.1 1404533,-0.00001433,-0.00018459,-0.00018264,-0.00001807,0.00041006,-0. 00028967,0.00046971,-0.00191226,0.00288303,-0.00839989,-0.01216049,-0. 00859650,0.00023070,0.00032034,0.00068466,-0.00006588,0.00003280,-0.00 024131,0.03353517,-0.08052303,-0.14912933,-0.03496679,0.10445212,0.175 60607,-0.00016089,0.00000022,-0.00012763,0.00049671,0.00050885,-0.0006 5801,-0.00298485,-0.00312732,0.00171333,-0.03884097,0.00189422,-0.0110 6323,-0.00004613,0.00011457,0.00008501,0.00007533,-0.00004456,0.000031 15,-0.14001808,0.08178914,-0.02503406,-0.00547678,0.01055675,0.0025728 0,0.18597112,-0.00011274,-0.00004447,-0.00006362,0.00057466,-0.0003119 8,0.00002247,-0.00428731,0.00300642,-0.00235092,-0.01686692,0.00364139 ,-0.00306048,0.00012650,0.00026446,-0.00009454,-0.00006784,-0.00011142 ,0.00008798,0.08988287,-0.10195210,0.02234372,0.01369273,-0.00983834,- 0.00257706,-0.09538278,0.11471934,0.00006409,-0.00002283,-0.00000393,- 0.00022281,0.00010159,-0.00033289,0.00204194,-0.00067501,0.00361262,-0 .00981945,0.00084157,-0.00103422,0.00006796,-0.00003701,0.00015615,-0. 00001035,0.00007415,-0.00008211,-0.02480172,0.01942964,-0.04070753,0.0 1275246,-0.01223623,0.00304143,0.03524713,-0.02287842,0.04219546,0.000 05770,0.00024669,0.00010502,-0.00024064,-0.00154935,0.00052072,-0.0054 9640,-0.00033831,-0.00286412,-0.01213935,-0.02595952,0.01927490,-0.000 21104,-0.00085661,0.00008771,0.00020278,0.00040324,-0.00025138,-0.0351 7472,-0.00751955,0.01515777,0.00302282,-0.00176725,0.00748911,0.002227 26,0.01048087,-0.01360899,0.04715501,-0.00004473,-0.00005411,-0.000047 52,0.00002422,-0.00088767,0.00038094,-0.00470493,-0.00115015,-0.001021 77,-0.01569851,-0.02100282,0.01603560,0.00002418,0.00032164,-0.0000982 8,-0.00001834,-0.00020739,0.00012979,-0.01101493,-0.08520856,0.0796209 9,0.00126050,0.00754650,-0.00757067,0.00366696,-0.00875558,0.01547160, 0.02588706,0.10869351,0.00014897,0.00010724,0.00014256,-0.00032134,-0. 00095570,0.00034579,-0.00174209,0.00161711,-0.00197444,0.00720588,0.00 367664,0.00437130,0.00002928,-0.00037158,-0.00011733,-0.00005599,0.000 20786,-0.00013457,0.01951075,0.08431416,-0.16446669,0.00400680,0.00663 885,-0.02210079,-0.00288144,0.00773699,-0.00516609,-0.02606890,-0.1027 6269,0.18847781,-0.00007663,-0.00122103,0.00021556,-0.00026864,0.00051 369,0.00023208,-0.00052886,-0.00163196,0.00111972,-0.00123767,0.001889 43,-0.00099971,-0.01107223,0.00234568,0.00142556,-0.03175229,-0.005977 02,0.00889924,-0.00024395,0.00034366,-0.00020577,0.00007814,-0.0000494 9,0.00007959,0.00003639,-0.00005939,0.00001613,0.00016790,-0.00004206, 0.00001179,0.39638884,-0.00104708,-0.00243138,0.00242536,0.00101893,-0 .00044180,0.00005955,-0.00117232,-0.00076537,-0.00059655,0.00135208,0. 00047530,0.00036439,-0.00067192,-0.01362332,0.03296922,-0.00426084,-0. 04775799,-0.00540017,-0.00035001,-0.00013788,-0.00007047,0.00013497,-0 .00014674,-0.00008249,0.00001345,0.00001998,0.00001427,0.00007937,-0.0 0009032,0.00005764,0.00258362,0.41345089,0.00037577,-0.00184485,-0.000 63752,0.00010159,0.00030164,0.00026509,-0.00122004,-0.00190122,0.00131 029,0.00033323,0.00111713,-0.00054561,0.00331003,0.03457786,-0.0263349 8,0.00796732,0.01454412,-0.23860134,-0.00025822,0.00024569,-0.00026011 ,0.00003873,-0.00007722,0.00010439,-0.00001862,-0.00004742,0.00003276, 0.00013065,-0.00007382,0.00006259,0.00341763,0.01213212,0.40922201,0.0 0009667,0.00001262,0.00009762,-0.00016508,-0.00012866,-0.00007879,0.00 022395,0.00066968,-0.00020295,-0.00010981,-0.00050368,0.00008430,0.000 53050,0.00000282,0.00060950,0.00298350,-0.00176960,-0.00036876,0.00014 629,-0.00007462,0.00007039,-0.00007576,0.00006219,-0.00002356,-0.00003 649,0.00000971,-0.00001138,-0.00009258,0.00005436,-0.00001022,-0.03517 425,0.00977335,0.00002420,0.03383126,0.00012597,0.00037445,0.00000963, -0.00017971,0.00004923,-0.00009592,0.00050508,-0.00005427,0.00028781,- 0.00034886,-0.00002948,-0.00006194,-0.00003393,-0.00211444,0.00169481, -0.00023739,-0.01669715,0.01990511,0.00011893,0.00007567,0.00003302,-0 .00001165,0.00005365,0.00002298,0.00001577,-0.00000780,-0.00000844,0.0 0000386,0.00004718,-0.00004029,0.00839118,-0.21499794,0.00343652,-0.01 000759,0.26141742,-0.00002445,0.00007655,0.00001699,-0.00002990,-0.000 11890,-0.00002201,0.00013328,0.00044281,-0.00025342,0.00001240,-0.0002 6715,0.00004406,-0.00105689,-0.00247508,-0.00490024,0.00119036,0.03768 280,-0.01464796,0.00006805,-0.00005670,0.00000426,-0.00003711,0.000040 40,0.00000700,-0.00000604,0.00001151,0.00000145,-0.00002461,0.00000555 ,0.00002905,-0.00043184,-0.00334119,-0.03218010,-0.00010590,-0.0177880 7,0.04815736,0.00028727,0.00055831,0.00021729,-0.00038127,-0.00026830, 0.00004386,0.00099422,0.00306968,-0.00182175,-0.00025570,-0.00194192,0 .00114679,-0.00019017,-0.00386944,0.00173743,-0.00366862,0.00275114,0. 01278837,0.00013016,-0.00062309,0.00038286,-0.00003778,0.00002326,-0.0 0015191,0.00000245,0.00008996,-0.00002262,-0.00023627,0.00001432,-0.00 003082,-0.17490843,0.05150336,0.05226554,-0.00256684,0.00725200,0.0018 7611,0.20380634,0.00018188,-0.00032939,-0.00029038,-0.00022570,-0.0001 5790,-0.00006481,0.00062893,-0.00035805,0.00084657,-0.00038869,-0.0004 6903,-0.00032366,-0.00140001,0.00346686,0.00134990,-0.00334958,0.00213 820,0.00312787,0.00028258,0.00027263,0.00001203,-0.00010532,0.00008468 ,0.00001969,-0.00005472,-0.00005184,-0.00002004,-0.00007478,0.00009381 ,-0.00005575,0.05365806,-0.05469018,-0.02100023,0.02064498,-0.01265701 ,-0.00658186,-0.06171946,0.06095001,0.00004737,-0.00025232,0.00018574, -0.00000547,-0.00010489,-0.00016786,-0.00010323,0.00059952,-0.00023703 ,-0.00019263,-0.00013037,-0.00042211,0.00315104,-0.00187845,-0.0018251 7,0.02592135,-0.00171573,-0.03491943,0.00002609,-0.00010689,-0.0000870 5,-0.00005088,0.00002532,0.00000379,-0.00001079,0.00001113,0.00002213, -0.00001629,0.00000033,0.00009664,0.04757399,-0.01777715,-0.04959221,0 .00237961,-0.00270012,0.00358591,-0.07055050,0.02253307,0.07651629,-0. 00021961,0.00008016,-0.00004023,0.00005317,-0.00007775,0.00000293,-0.0 0017554,0.00022207,-0.00014314,0.00010735,-0.00007913,0.00004623,0.001 16715,0.00215804,-0.00086509,0.00050126,-0.00133842,-0.00762119,-0.000 01665,-0.00005511,0.00001401,-0.00000455,0.00000108,-0.00000596,-0.000 01224,0.00001149,0.00000182,-0.00001921,0.00000222,0.00000280,-0.14732 791,-0.05959808,-0.06696735,0.00042134,-0.00525552,-0.00178331,-0.0230 8298,-0.00760937,-0.00732400,0.16880140,0.00018050,-0.00085465,0.00068 161,-0.00023153,-0.00008061,-0.00027104,0.00051026,0.00043228,0.000106 25,-0.00019509,-0.00032043,0.00005527,0.00133002,0.00308388,0.00145897 ,0.00234060,0.00223276,0.00238787,0.00010300,-0.00001938,0.00006528,-0 .00001689,0.00002411,0.00000826,0.00000969,0.00000625,-0.00000258,-0.0 0003142,0.00001937,-0.00003028,-0.06014899,-0.06564624,-0.03622775,-0. 01847735,-0.01544613,-0.01008402,0.00400633,0.00541593,0.00164918,0.07 074278,0.07491444,-0.00012108,0.00021670,-0.00029553,0.00014922,-0.000 04983,-0.00009111,-0.00022390,0.00014600,-0.00022683,0.00013693,-0.000 14015,0.00003518,-0.00254022,0.00003074,-0.00240595,-0.02058438,-0.006 70627,-0.03862641,0.00001077,-0.00007228,-0.00000242,-0.00001217,0.000 00487,-0.00002108,-0.00001287,0.00001142,0.00000424,-0.00002524,0.0000 0525,0.00002646,-0.06137907,-0.03175314,-0.06958447,-0.00271957,-0.004 00262,0.00274749,0.00233535,0.00132750,0.00576293,0.08424354,0.0404622 7,0.10084585,-0.08498401,0.00292132,-0.03652151,-0.04110131,0.00240765 ,-0.09364342,0.00429241,-0.00873851,-0.00624107,-0.00085684,0.00043618 ,-0.00023722,0.01444340,-0.00870953,0.00138257,-0.00181463,-0.00123705 ,-0.00136121,-0.00011514,0.00034833,0.00008197,0.00002939,0.00004148,0 .00004008,-0.00003751,-0.00004980,0.00002165,-0.00000964,0.00001765,-0 .00000105,0.00085215,-0.00098971,0.00055480,-0.00001713,0.00006383,-0. 00006345,-0.00017754,-0.00041084,-0.00000816,-0.00033631,-0.00029037,- 0.00033280,0.68741196,-0.00526348,-0.06507518,-0.05154668,0.00978676,0 .01161581,-0.00239519,-0.00230478,0.00347367,0.00264221,0.00050535,0.0 0023929,-0.00009723,-0.00113788,-0.00460274,-0.02103575,-0.00006413,-0 .00003979,-0.00053557,0.00000532,0.00004898,-0.00011846,0.00000093,-0. 00001445,-0.00000153,0.00000457,-0.00000517,-0.00000345,0.00003633,0.0 0000393,0.00001390,-0.00184402,-0.00437337,-0.00096070,0.00010992,0.00 003249,-0.00019473,-0.00003642,-0.00057991,0.00008858,0.00129744,-0.00 151062,0.00124580,0.02855809,0.16438057,0.08545105,-0.05941921,-0.3203 5805,-0.07808448,0.01411675,0.04954111,-0.00900593,0.01059860,0.005840 60,-0.00025580,-0.00124904,-0.00021138,-0.02441205,0.00261754,-0.03270 569,0.00317011,0.00239444,0.00129827,0.00046570,-0.00038436,0.00013916 ,-0.00007803,0.00002915,-0.00000808,0.00014192,0.00006267,-0.00007078, -0.00002866,0.00001323,-0.00013068,-0.00001664,0.00011136,0.00031799,0 .00000279,-0.00002981,0.00007300,-0.00014553,0.00002964,0.00000471,-0. 00017857,-0.00021927,-0.00002885,0.06092838,0.08032155,0.54161448,0.00 187388,0.00022662,-0.00472151,-0.00162282,-0.00082015,-0.00047517,-0.0 0107632,0.00009001,-0.00034570,0.00037079,0.00027053,-0.00000265,-0.00 022912,-0.00243503,-0.00036960,-0.00002313,0.00081487,-0.00034418,-0.0 0009267,-0.00003372,-0.00007855,0.00000136,-0.00002089,-0.00001514,-0. 00003557,0.00000822,0.00000346,0.00000672,-0.00001194,0.00004344,-0.00 012730,0.00014355,0.00020008,0.00003724,-0.00005797,-0.00001563,0.0000 1031,-0.00010022,-0.00000639,0.00021238,-0.00012694,0.00007631,-0.1458 5684,-0.03400047,-0.08689787,0.17911924,-0.01151436,0.00324394,-0.0189 0801,0.00624288,0.00368502,-0.00910820,0.00086853,-0.00153078,-0.00120 078,0.00017191,0.00018371,0.00014927,-0.00111968,0.00176589,-0.0007489 8,0.00003661,-0.00039210,0.00049932,-0.00009218,-0.00001233,0.00000477 ,0.00001463,-0.00000805,-0.00001906,-0.00003369,0.00000414,0.00000802, -0.00000938,-0.00000553,0.00002582,0.00006687,0.00023044,-0.00016577,0 .00000383,-0.00008116,0.00004330,-0.00006792,-0.00015737,-0.00000300,- 0.00010985,-0.00064942,-0.00012839,-0.04658852,-0.04764335,-0.00882277 ,0.04043198,0.03384432,-0.01607510,-0.01071209,-0.02505344,-0.00200021 ,-0.00125309,0.00245221,-0.00048025,0.00046947,0.00007943,0.00031831,0 .00016632,0.00007799,-0.00029212,-0.00086035,-0.00196768,0.00009231,0. 00059312,-0.00021366,-0.00007511,-0.00004389,-0.00007587,0.00000535,-0 .00001717,-0.00001221,-0.00002391,0.00001154,0.00000609,0.00001095,-0. 00000925,0.00004295,-0.00006201,0.00009704,0.00010910,0.00000633,-0.00 003963,0.00001768,0.00002609,-0.00007261,0.00002931,0.00006640,-0.0001 0258,0.00014377,-0.08421752,-0.02319950,-0.10848085,0.10573703,0.03509 274,0.12844589,0.02890591,-0.00476015,0.10294234,-0.12625459,0.0277999 1,-0.02929376,-0.03022692,0.00679768,-0.02139096,-0.00074457,-0.002777 64,-0.00134260,-0.01744266,0.01363501,-0.00708845,0.00285648,0.0011618 5,0.00162899,-0.00007188,-0.00008065,-0.00013119,-0.00000103,0.0000632 5,-0.00000309,0.00003676,0.00003940,-0.00004405,0.00005305,0.00007824, -0.00001116,-0.00040259,0.00135226,-0.00053103,0.00003841,-0.00003850, 0.00006308,-0.00010020,0.00001352,0.00006384,-0.00006551,0.00066077,0. 00015607,-0.39198577,0.00867026,-0.00912307,-0.03286432,0.01278597,-0. 00419650,0.62622315,0.01259175,0.01424015,0.00036146,0.01054016,-0.067 70960,0.05210005,-0.00056758,0.00358577,-0.00822356,-0.00205741,-0.002 27890,-0.00057177,0.00106931,-0.00206280,-0.00244437,-0.00006661,0.000 18605,-0.00035762,-0.00016050,0.00034058,0.00029427,0.00005091,0.00012 064,0.00005022,0.00001197,-0.00003244,-0.00003464,-0.00000474,0.000037 50,-0.00005443,0.00153706,-0.00247936,-0.00040527,-0.00003013,-0.00008 418,-0.00004039,-0.00098985,-0.00152878,0.00019636,0.00009698,-0.00070 781,-0.00006106,0.00770423,-0.05950922,-0.01212576,-0.00531875,0.00363 555,0.00085931,-0.00451418,0.16232145,0.08599501,-0.00957970,-0.020337 72,-0.15351943,0.05608114,-0.28139629,-0.02857235,0.00728204,-0.007509 34,-0.00063013,-0.00143576,0.00007809,-0.00723795,0.00507769,-0.005302 16,0.00155356,0.00007892,0.00032363,0.00017039,-0.00012288,-0.00064520 ,-0.00009297,-0.00009306,-0.00002438,0.00002169,0.00001513,-0.00001887 ,0.00012257,0.00006355,-0.00002061,-0.00013237,-0.00040630,0.00005590, -0.00001561,0.00007005,-0.00003535,0.00003411,-0.00003074,0.00015688,- 0.00007915,0.00017038,0.00012649,0.12324827,0.00588068,-0.09456710,-0. 01371150,0.00166094,0.00471461,-0.09802478,-0.07802558,0.61045344,-0.0 0043046,-0.00046437,0.00165969,0.00525168,0.00258767,-0.00692673,0.001 64018,0.00204610,-0.00131279,-0.00063337,-0.00044058,0.00095233,-0.000 01202,0.00099036,0.00031594,-0.00007821,-0.00035492,0.00011943,0.00001 421,-0.00010180,0.00031297,0.00002279,-0.00000478,-0.00003240,0.000049 90,0.00000449,-0.00007131,-0.00002489,-0.00007401,-0.00010265,-0.00009 115,-0.00015507,-0.00007263,0.00001515,0.00004714,-0.00000206,0.000194 75,0.00018054,-0.00000052,-0.00003662,0.00009327,0.00001555,-0.0216094 6,-0.00399250,0.02359653,-0.00068199,0.00004589,0.00007004,-0.08475706 ,-0.01967701,0.07866116,0.10202594,0.00825315,0.00404182,0.00540207,-0 .00182832,0.00594027,0.02126625,-0.00141977,0.00083966,-0.00092257,-0. 00017602,-0.00043341,0.00042287,-0.00160406,0.00267932,0.00001461,0.00 010838,-0.00054264,0.00051757,-0.00000007,-0.00021268,0.00017131,0.000 01564,0.00000055,-0.00003801,-0.00000148,0.00005313,-0.00001347,-0.000 05263,-0.00001829,-0.00002999,-0.00016786,0.00014695,-0.00034387,0.000 02778,-0.00005429,0.00002000,0.00021862,-0.00058341,-0.00024597,0.0001 3736,0.00003534,0.00000631,0.01103913,0.00400615,-0.00607850,-0.000172 46,0.00154072,-0.00057731,-0.03577875,-0.04644996,0.01878653,0.0200921 1,0.03071708,0.00173400,0.00092037,0.00070679,0.00531877,0.00980019,-0 .02900928,-0.00199280,-0.00111842,-0.00101011,0.00061909,0.00054722,-0 .00042444,-0.00038915,-0.00071791,-0.00063875,0.00011955,0.00066748,-0 .00015716,-0.00017815,-0.00003485,-0.00024518,0.00002227,-0.00002296,- 0.00000412,-0.00006052,0.00001862,0.00005725,0.00003500,0.00000720,0.0 0016495,0.00003435,0.00015327,0.00005898,0.00000400,-0.00005799,0.0000 4141,-0.00003441,-0.00036843,0.00009107,0.00002585,-0.00008934,0.00008 973,0.01290601,0.00109701,-0.00523243,0.00035339,0.00048565,0.00044826 ,0.07711922,0.02767602,-0.17237178,-0.09661819,-0.03942014,0.20825718, -0.12201471,-0.05962702,0.04627520,0.00494466,-0.00507299,-0.00749803, -0.00121484,-0.00146342,-0.00047846,0.00048075,0.00064955,-0.00007998, -0.00583515,-0.02410379,0.00144341,-0.00020954,-0.00018104,-0.00096837 ,-0.00017666,0.00001670,-0.00016637,0.00001575,-0.00004728,-0.00002852 ,-0.00005897,-0.00000257,0.00001124,0.00003154,-0.00001452,0.00007164, -0.00008591,0.00024676,0.00002211,0.00004969,-0.00003495,-0.00000807,0 .00007590,-0.00007254,-0.00001470,0.00011961,0.00003971,-0.00001823,-0 .00527540,-0.00140760,0.02643882,0.00050520,-0.00034246,0.00028961,0.0 1059157,-0.00301188,0.00659630,-0.00020479,0.00134541,0.00048498,0.119 79252,-0.05637289,-0.09060280,0.06369802,-0.00349800,0.00481555,0.0078 3351,-0.00218666,-0.00106931,-0.00045673,0.00023755,0.00030646,-0.0001 1107,-0.02542142,-0.02515715,-0.00157208,0.00046736,-0.00212038,-0.000 26689,-0.00009286,-0.00003622,-0.00004505,0.00001061,-0.00002556,-0.00 002927,-0.00003004,0.00000280,-0.00000412,0.00000946,-0.00001440,0.000 03220,-0.00010343,0.00024158,-0.00039578,0.00002252,-0.00003638,0.0000 4835,-0.00000977,-0.00006227,-0.00001927,-0.00000888,-0.00012042,-0.00 003847,0.00189860,0.00293762,-0.00611334,0.00048205,0.00058441,0.00001 069,-0.00823170,0.00191991,-0.00502158,0.00002564,-0.00128407,-0.00021 177,0.09031414,0.11115285,0.05346462,0.05646277,-0.08420794,0.00168963 ,-0.00177006,-0.00361732,0.00133806,0.00055932,0.00051266,-0.00024503, -0.00018804,0.00002896,-0.00576206,-0.00648273,0.01139396,0.00030611,- 0.00211747,-0.00120587,0.00007185,0.00002953,0.00004771,-0.00000079,0. 00001831,0.00002357,0.00002937,-0.00000354,0.00000238,-0.00000483,0.00 000873,-0.00003136,-0.00000365,0.00004731,-0.00012340,-0.00001915,0.00 005027,-0.00001225,0.00001221,0.00004293,-0.00003443,-0.00002276,0.000 09822,-0.00002906,0.01894147,0.01167232,-0.02591164,-0.00017745,-0.000 08392,-0.00063763,0.00453209,-0.00100378,-0.00052857,0.00028970,-0.000 05066,-0.00007191,-0.07400430,-0.05745452,0.10706333,-0.01849669,0.010 40044,-0.00662874,-0.02520649,-0.02948619,0.00231531,-0.01282180,-0.02 759728,0.00729783,-0.00317923,-0.00126865,-0.00169449,0.00017684,-0.00 205413,-0.00105935,-0.00009417,-0.00018196,-0.00006980,0.00041496,-0.0 0054322,0.00100017,-0.00002569,0.00006797,0.00007550,0.00016328,-0.000 02983,0.00002052,-0.00025492,-0.00013771,-0.00017774,0.00009384,0.0000 5295,0.00006742,-0.00003415,-0.00001964,0.00000484,-0.00008404,-0.0000 3235,-0.00002158,-0.00002653,-0.00010142,-0.00002153,-0.01064915,0.002 39312,0.00665010,0.00021234,-0.00142364,0.00047786,0.01651098,0.005599 51,0.00339711,-0.00040333,-0.00059679,-0.00033459,-0.00183602,0.001472 73,-0.00045936,0.05567859,0.02244077,-0.00878291,0.00911742,-0.0421101 3,-0.15547010,0.09558209,-0.02229356,-0.01469199,0.00535510,-0.0006385 3,-0.00051095,-0.00020527,-0.00195112,-0.00068199,-0.00200583,0.000499 16,0.00061075,0.00010191,0.00017864,-0.00029765,0.00018085,-0.00004834 ,-0.00001105,0.00002097,0.00000066,0.00004393,0.00002846,-0.00009083,- 0.00003604,-0.00001647,-0.00004015,0.00031263,0.00003608,-0.00000257,- 0.00009714,-0.00000122,-0.00009069,-0.00013111,0.00001626,0.00005793,- 0.00009390,0.00005618,0.00934636,-0.00085548,-0.00950861,0.00014991,0. 00190400,-0.00026268,-0.01138542,-0.00405617,0.00307540,-0.00022626,0. 00055185,0.00028093,0.00169067,-0.00039440,0.00008518,0.04271233,0.183 88149,0.00725330,-0.00275804,0.00549924,0.01313458,0.08006621,-0.06904 385,0.00048598,-0.00037718,0.00901366,-0.00130752,-0.00005283,-0.00106 435,0.00032603,0.00242147,0.00276700,0.00005030,-0.00001277,-0.0001144 3,0.00017766,-0.00031456,0.00041437,-0.00004135,0.00002010,0.00006973, 0.00008065,-0.00000810,0.00002265,-0.00012439,-0.00007123,-0.00008084, -0.00000690,0.00001116,-0.00007568,0.00001755,0.00002939,-0.00001098,- 0.00000602,0.00003484,0.00000157,0.00002098,0.00007185,-0.00000403,0.0 0648507,0.00122672,-0.01015022,-0.00002889,0.00057320,-0.00021567,-0.0 1411322,0.02259302,-0.03242572,-0.00086601,0.00054681,-0.00159093,0.00 083486,-0.00121400,0.00067667,-0.01135267,-0.10353478,0.09936285,0.001 24834,0.00051382,0.00100287,-0.04304972,-0.00471306,-0.04186703,-0.355 77000,0.11697528,-0.31166870,0.01404018,0.03012613,-0.02940947,-0.0003 4806,-0.00229513,-0.00330490,-0.00005989,0.00065003,0.00036005,-0.0032 4296,-0.00344171,0.00072777,0.00001604,0.00091952,-0.00056916,-0.00143 415,0.00195999,-0.00157549,0.00091694,0.00069257,0.00043304,-0.0002069 5,0.00056388,-0.00002898,0.00003014,-0.00027397,0.00003009,0.00032369, -0.00039793,0.00008361,0.00012038,-0.00016755,0.00012010,-0.00118185,0 .00001143,-0.00103556,0.00024433,0.00040230,0.00034219,-0.00231996,-0. 00293549,0.00126904,-0.00026818,0.00035338,0.00071568,0.00051304,0.000 33837,-0.00029264,-0.00014602,0.00154516,-0.00065133,0.39031950,0.0016 1127,0.00071609,0.00145597,-0.00930238,0.01198490,-0.00062748,0.131776 36,-0.09639919,0.13037148,0.01585164,-0.04092933,0.06077403,-0.0017910 8,-0.00357329,0.00027483,0.00091624,0.00137673,-0.00084799,0.00233076, -0.00222524,0.00249439,0.00001853,0.00095250,-0.00012558,0.00009632,-0 .00058487,-0.00004242,0.00091592,0.00074065,-0.00018229,0.00051015,0.0 0011072,0.00041733,-0.00016596,0.00005840,-0.00010339,-0.00079972,0.00 009937,-0.00009740,-0.00007166,-0.00009669,-0.00007198,0.00121414,-0.0 0041019,-0.00189462,-0.00005618,0.00017172,-0.00004831,-0.00271835,0.0 0040402,-0.00200655,-0.00040372,-0.00050516,0.00015830,0.00021654,-0.0 0002764,0.00003239,0.00065684,-0.00107906,0.00058177,-0.14123608,0.128 28938,0.00311060,-0.00056146,0.00184786,-0.04054315,0.00044341,-0.0092 7308,-0.32519196,0.12119001,-0.39007835,-0.01673987,0.07042439,-0.0520 0640,-0.00112401,0.00077755,-0.00620329,-0.00029699,-0.00100564,0.0018 1242,-0.00379889,-0.00099002,-0.00237997,-0.00027002,0.00000800,-0.001 42672,0.00004018,0.00068360,-0.00163621,0.00017335,-0.00015820,0.00042 363,-0.00060089,0.00042299,-0.00060671,0.00009973,-0.00021693,0.000120 35,0.00095445,-0.00045348,0.00010544,0.00010364,-0.00008577,0.00012851 ,0.00000689,-0.00078496,-0.00198185,0.00012063,0.00055382,0.00013385,- 0.00126177,-0.00117717,0.00031188,0.00026799,0.00049036,0.00037093,0.0 0032586,0.00028510,-0.00031155,-0.00015667,0.00093082,-0.00163812,0.38 341552,-0.19011721,0.45893073,0.00967852,-0.00962548,-0.02046050,0.002 46157,0.00076461,0.00040633,-0.00176824,-0.00168328,-0.00280581,0.0000 1596,0.00024270,0.00069693,-0.06442575,0.00374893,-0.07377983,0.009897 39,0.00199072,-0.00200443,-0.00012094,-0.00001895,0.00013183,0.0001282 0,0.00000536,-0.00019783,0.00008348,-0.00002225,-0.00006002,0.00005819 ,0.00003920,-0.00006095,0.00588665,-0.00057273,0.00028468,-0.00013234, -0.00002395,0.00021114,-0.00013534,0.00035082,-0.00094127,-0.00018054, -0.00022940,0.00074707,-0.00102209,-0.00132986,0.00241876,0.00001590,0 .00023080,-0.00001921,0.00202137,0.00013406,0.00094852,0.00001681,0.00 020724,0.00011552,-0.00020868,0.00067835,0.00031591,0.00000712,0.00025 644,-0.00036818,0.00025149,0.00043208,0.00136243,0.03746650,-0.0074295 2,-0.00503515,-0.03304624,-0.00067850,0.00134318,0.00113914,-0.0020551 1,-0.00366610,0.00152253,0.00072081,0.00225839,-0.00044479,0.00507712, -0.04439099,0.01581139,0.00062618,-0.02023890,0.06898960,-0.00055696,0 .00022897,-0.00028958,0.00020064,-0.00019628,-0.00011318,-0.00000817,- 0.00006591,0.00000946,0.00019172,-0.00007309,0.00007047,-0.00055365,-0 .00740554,-0.00336935,-0.00023366,0.00024891,0.00268196,0.00092961,-0. 00076564,-0.00008800,-0.00060402,-0.00061843,-0.00048890,0.00102289,-0 .00211630,-0.00445564,0.00053704,-0.00031241,-0.00010187,-0.00278166,0 .00010441,-0.00152667,-0.00021797,-0.00046884,0.00022995,0.00086398,-0 .00101125,0.00004799,0.00011892,-0.00011606,0.00016517,0.00040796,0.00 092469,-0.00066203,0.00442433,0.08136934,-0.01474508,-0.03710537,-0.06 016619,-0.00053223,-0.00127242,0.00128940,-0.00423798,0.00083357,-0.00 584860,0.00123616,-0.00084985,0.00132575,-0.07615961,0.00069278,-0.703 45307,-0.00022462,0.07565217,-0.09763045,-0.00018636,-0.00049359,0.000 18701,-0.00000128,0.00001470,-0.00038700,-0.00006640,0.00006735,-0.000 10243,-0.00009036,0.00007065,0.00003999,0.00081332,0.01056150,0.007002 61,0.00016006,-0.00049741,-0.00278392,-0.00105648,-0.00006218,0.000723 22,0.00050225,-0.00010332,0.00140532,-0.00196817,-0.00331237,0.0010038 4,0.00065599,0.00009347,-0.00004450,0.00004426,0.00039501,-0.00104124, -0.00025662,0.00007474,0.00046934,0.00047215,0.00104483,-0.00302567,0. 00067134,0.00066656,-0.00141311,0.00190283,-0.00039500,0.00335541,0.09 305997,-0.04608150,0.85909605||-0.00000205,0.00000048,-0.00000010,-0.0 0000048,-0.00000334,-0.00000234,0.00000106,0.00000139,0.00000078,-0.00 000037,0.00000014,-0.00000202,-0.00000243,0.00000121,-0.00000059,0.000 00183,0.00000029,0.00000097,-0.00000014,-0.00000044,0.00000074,0.,0.00 000005,0.00000014,0.00000051,0.00000020,-0.00000004,-0.00000075,-0.000 00042,0.00000017,-0.00000081,-0.00000035,-0.00000030,-0.00000050,0.,0. 00000014,0.00000056,-0.00000048,0.00000083,0.00000027,-0.00000049,-0.0 0000013,0.00000335,-0.00000551,-0.00000039,0.00000032,0.00000097,-0.00 000050,0.00000032,0.00001273,0.00000602,-0.00000168,-0.00000585,-0.000 00252,-0.00000150,0.00000113,-0.00000069,0.00000135,-0.00000127,-0.000 00032,0.00000007,-0.00000015,-0.00000018,0.00000106,-0.00000029,0.0000 0034|||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:52:03 2018.