Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3464. 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 02-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO P M6 OPT TO MIN.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.21572 0.53967 0.11154 C -3.21572 2.00149 0.11158 C -2.06593 2.6916 0.11156 C -0.71442 2.04222 0.11149 C -0.71442 0.49893 0.11162 C -2.06593 -0.15044 0.11153 H -4.18582 0.04752 0.11147 H -4.18581 2.49365 0.11166 H -2.04847 3.7801 0.1116 H -0.14989 2.40532 -0.77364 H -0.1497 0.13568 -0.77333 H -2.04848 -1.23894 0.11144 H -0.14992 0.13583 0.99678 H -0.14973 2.40547 0.99647 C -2.11615 1.86469 -1.98349 C -2.11606 0.51889 -1.98358 C -4.30497 1.1909 -1.98347 O -3.42973 2.35806 -1.98341 H -1.38337 2.64163 -1.98347 H -1.38256 -0.25834 -1.98366 H -4.88233 1.19046 -1.04989 O -3.42844 0.0242 -1.98355 H -4.88237 1.19057 -2.91702 Add virtual bond connecting atoms H19 and H10 Dist= 3.30D+00. Add virtual bond connecting atoms H20 and H11 Dist= 3.35D+00. Add virtual bond connecting atoms H21 and H7 Dist= 3.35D+00. Add virtual bond connecting atoms H21 and H8 Dist= 3.55D+00. The following ModRedundant input section has been read: B 6 16 F B 3 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4618 estimate D2E/DX2 ! ! R2 R(1,6) 1.341 estimate D2E/DX2 ! ! R3 R(1,7) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.341 estimate D2E/DX2 ! ! R5 R(2,8) 1.0878 estimate D2E/DX2 ! ! R6 R(3,4) 1.4994 estimate D2E/DX2 ! ! R7 R(3,9) 1.0886 estimate D2E/DX2 ! ! R8 R(3,15) 2.2529 Frozen ! ! R9 R(4,5) 1.5433 estimate D2E/DX2 ! ! R10 R(4,10) 1.1109 estimate D2E/DX2 ! ! R11 R(4,14) 1.1109 estimate D2E/DX2 ! ! R12 R(5,6) 1.4994 estimate D2E/DX2 ! ! R13 R(5,11) 1.1109 estimate D2E/DX2 ! ! R14 R(5,13) 1.1109 estimate D2E/DX2 ! ! R15 R(6,12) 1.0886 estimate D2E/DX2 ! ! R16 R(6,16) 2.2 Frozen ! ! R17 R(7,21) 1.7721 estimate D2E/DX2 ! ! R18 R(8,21) 1.8795 estimate D2E/DX2 ! ! R19 R(10,19) 1.7439 estimate D2E/DX2 ! ! R20 R(11,20) 1.772 estimate D2E/DX2 ! ! R21 R(15,16) 1.3458 estimate D2E/DX2 ! ! R22 R(15,18) 1.4032 estimate D2E/DX2 ! ! R23 R(15,19) 1.068 estimate D2E/DX2 ! ! R24 R(16,20) 1.0687 estimate D2E/DX2 ! ! R25 R(16,22) 1.4025 estimate D2E/DX2 ! ! R26 R(17,18) 1.4589 estimate D2E/DX2 ! ! R27 R(17,21) 1.0977 estimate D2E/DX2 ! ! R28 R(17,22) 1.4593 estimate D2E/DX2 ! ! R29 R(17,23) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.9725 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.8996 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.1279 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9724 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.8998 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.1278 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.364 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.891 estimate D2E/DX2 ! ! A9 A(4,3,9) 114.745 estimate D2E/DX2 ! ! A10 A(3,4,5) 115.6635 estimate D2E/DX2 ! ! A11 A(3,4,10) 108.4537 estimate D2E/DX2 ! ! A12 A(3,4,14) 108.454 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.0827 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.0825 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.6379 estimate D2E/DX2 ! ! A16 A(4,5,6) 115.6636 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.0826 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.0827 estimate D2E/DX2 ! ! A19 A(6,5,11) 108.4545 estimate D2E/DX2 ! ! A20 A(6,5,13) 108.4531 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.6379 estimate D2E/DX2 ! ! A22 A(1,6,5) 123.364 estimate D2E/DX2 ! ! A23 A(1,6,12) 121.891 estimate D2E/DX2 ! ! A24 A(5,6,12) 114.745 estimate D2E/DX2 ! ! A25 A(1,7,21) 93.3687 estimate D2E/DX2 ! ! A26 A(2,8,21) 90.9592 estimate D2E/DX2 ! ! A27 A(4,10,19) 103.7464 estimate D2E/DX2 ! ! A28 A(5,11,20) 105.2564 estimate D2E/DX2 ! ! A29 A(16,15,18) 110.5895 estimate D2E/DX2 ! ! A30 A(16,15,19) 136.6717 estimate D2E/DX2 ! ! A31 A(18,15,19) 112.7388 estimate D2E/DX2 ! ! A32 A(15,16,20) 136.662 estimate D2E/DX2 ! ! A33 A(15,16,22) 110.6498 estimate D2E/DX2 ! ! A34 A(20,16,22) 112.6881 estimate D2E/DX2 ! ! A35 A(18,17,21) 108.4121 estimate D2E/DX2 ! ! A36 A(18,17,22) 106.2174 estimate D2E/DX2 ! ! A37 A(18,17,23) 108.412 estimate D2E/DX2 ! ! A38 A(21,17,22) 108.401 estimate D2E/DX2 ! ! A39 A(21,17,23) 116.529 estimate D2E/DX2 ! ! A40 A(22,17,23) 108.4009 estimate D2E/DX2 ! ! A41 A(15,18,17) 106.2801 estimate D2E/DX2 ! ! A42 A(10,19,15) 112.7528 estimate D2E/DX2 ! ! A43 A(11,20,16) 108.4063 estimate D2E/DX2 ! ! A44 A(7,21,8) 84.0605 estimate D2E/DX2 ! ! A45 A(7,21,17) 110.5429 estimate D2E/DX2 ! ! A46 A(8,21,17) 109.2935 estimate D2E/DX2 ! ! A47 A(16,22,17) 106.2633 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0029 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9955 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9945 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0072 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9966 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9999 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0006 estimate D2E/DX2 ! ! D9 D(2,1,7,21) 41.0337 estimate D2E/DX2 ! ! D10 D(6,1,7,21) -138.9636 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0005 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -179.9995 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 179.9977 estimate D2E/DX2 ! ! D14 D(8,2,3,9) -0.0012 estimate D2E/DX2 ! ! D15 D(1,2,8,21) -38.177 estimate D2E/DX2 ! ! D16 D(3,2,8,21) 141.8247 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -0.0068 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 122.8617 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -122.8751 estimate D2E/DX2 ! ! D20 D(9,3,4,5) 179.9923 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -57.1393 estimate D2E/DX2 ! ! D22 D(9,3,4,14) 57.1239 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0113 estimate D2E/DX2 ! ! D24 D(3,4,5,11) 122.5478 estimate D2E/DX2 ! ! D25 D(3,4,5,13) -122.5233 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -122.5242 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 0.0123 estimate D2E/DX2 ! ! D28 D(10,4,5,13) 114.9411 estimate D2E/DX2 ! ! D29 D(14,4,5,6) 122.547 estimate D2E/DX2 ! ! D30 D(14,4,5,11) -114.9165 estimate D2E/DX2 ! ! D31 D(14,4,5,13) 0.0124 estimate D2E/DX2 ! ! D32 D(3,4,10,19) -33.1512 estimate D2E/DX2 ! ! D33 D(5,4,10,19) 93.6149 estimate D2E/DX2 ! ! D34 D(14,4,10,19) -149.2511 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -0.01 estimate D2E/DX2 ! ! D36 D(4,5,6,12) 179.9895 estimate D2E/DX2 ! ! D37 D(11,5,6,1) -122.8789 estimate D2E/DX2 ! ! D38 D(11,5,6,12) 57.1206 estimate D2E/DX2 ! ! D39 D(13,5,6,1) 122.858 estimate D2E/DX2 ! ! D40 D(13,5,6,12) -57.1426 estimate D2E/DX2 ! ! D41 D(4,5,11,20) -98.5957 estimate D2E/DX2 ! ! D42 D(6,5,11,20) 28.1709 estimate D2E/DX2 ! ! D43 D(13,5,11,20) 144.2701 estimate D2E/DX2 ! ! D44 D(1,7,21,8) -50.0071 estimate D2E/DX2 ! ! D45 D(1,7,21,17) 58.3998 estimate D2E/DX2 ! ! D46 D(2,8,21,7) 49.9018 estimate D2E/DX2 ! ! D47 D(2,8,21,17) -59.8153 estimate D2E/DX2 ! ! D48 D(4,10,19,15) -40.7734 estimate D2E/DX2 ! ! D49 D(5,11,20,16) 42.9635 estimate D2E/DX2 ! ! D50 D(18,15,16,20) 180.0 estimate D2E/DX2 ! ! D51 D(18,15,16,22) -0.0005 estimate D2E/DX2 ! ! D52 D(19,15,16,20) 0.0001 estimate D2E/DX2 ! ! D53 D(19,15,16,22) 179.9997 estimate D2E/DX2 ! ! D54 D(16,15,18,17) -0.0004 estimate D2E/DX2 ! ! D55 D(19,15,18,17) 179.9995 estimate D2E/DX2 ! ! D56 D(16,15,19,10) -48.7946 estimate D2E/DX2 ! ! D57 D(18,15,19,10) 131.2055 estimate D2E/DX2 ! ! D58 D(15,16,20,11) 46.0426 estimate D2E/DX2 ! ! D59 D(22,16,20,11) -133.957 estimate D2E/DX2 ! ! D60 D(15,16,22,17) 0.0011 estimate D2E/DX2 ! ! D61 D(20,16,22,17) -179.9992 estimate D2E/DX2 ! ! D62 D(21,17,18,15) 116.3161 estimate D2E/DX2 ! ! D63 D(22,17,18,15) 0.001 estimate D2E/DX2 ! ! D64 D(23,17,18,15) -116.3138 estimate D2E/DX2 ! ! D65 D(18,17,21,7) -100.9878 estimate D2E/DX2 ! ! D66 D(18,17,21,8) -10.1797 estimate D2E/DX2 ! ! D67 D(22,17,21,7) 13.9071 estimate D2E/DX2 ! ! D68 D(22,17,21,8) 104.7152 estimate D2E/DX2 ! ! D69 D(23,17,21,7) 136.4478 estimate D2E/DX2 ! ! D70 D(23,17,21,8) -132.7441 estimate D2E/DX2 ! ! D71 D(18,17,22,16) -0.0013 estimate D2E/DX2 ! ! D72 D(21,17,22,16) -116.3238 estimate D2E/DX2 ! ! D73 D(23,17,22,16) 116.321 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.215719 0.539667 0.111539 2 6 0 -3.215718 2.001492 0.111583 3 6 0 -2.065928 2.691601 0.111557 4 6 0 -0.714422 2.042222 0.111494 5 6 0 -0.714424 0.498931 0.111624 6 6 0 -2.065931 -0.150445 0.111529 7 1 0 -4.185817 0.047517 0.111470 8 1 0 -4.185812 2.493645 0.111665 9 1 0 -2.048474 3.780101 0.111597 10 1 0 -0.149887 2.405322 -0.773637 11 1 0 -0.149700 0.135684 -0.773325 12 1 0 -2.048481 -1.238945 0.111441 13 1 0 -0.149922 0.135828 0.996780 14 1 0 -0.149728 2.405468 0.996467 15 6 0 -2.116147 1.864691 -1.983491 16 6 0 -2.116057 0.518891 -1.983579 17 6 0 -4.304966 1.190900 -1.983465 18 8 0 -3.429730 2.358059 -1.983411 19 1 0 -1.383371 2.641630 -1.983469 20 1 0 -1.382563 -0.258337 -1.983657 21 1 0 -4.882332 1.190459 -1.049888 22 8 0 -3.428440 0.024195 -1.983553 23 1 0 -4.882366 1.190573 -2.917024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461825 0.000000 3 C 2.439844 1.340995 0.000000 4 C 2.917903 2.501628 1.499420 0.000000 5 C 2.501627 2.917904 2.575726 1.543291 0.000000 6 C 1.340995 2.439845 2.842046 2.575726 1.499420 7 H 1.087797 2.181539 3.388969 4.003677 3.500621 8 H 2.181539 1.087795 2.129107 3.500619 4.003676 9 H 3.444252 2.127418 1.088640 2.190872 3.542000 10 H 3.696421 3.216522 2.129962 1.110855 2.176400 11 H 3.216622 3.696589 3.314764 2.176397 1.110854 12 H 2.127417 3.444252 3.930585 3.542001 2.190872 13 H 3.216496 3.696401 3.314615 2.176403 1.110859 14 H 3.696568 3.216599 2.129967 1.110857 2.176399 15 C 2.711807 2.370043 2.252893 2.526918 2.866990 16 C 2.366264 2.792322 3.018738 2.945242 2.520883 17 C 2.449409 2.496547 3.413871 4.243302 4.214286 18 O 2.782295 2.135870 2.521923 3.444021 3.901079 19 H 3.487808 2.855961 2.203977 2.279397 3.070515 20 H 2.896052 3.585710 3.682261 3.182553 2.325955 21 H 2.133083 2.187325 3.396250 4.409737 4.381641 22 O 2.168034 2.888693 3.655268 3.978385 3.461362 23 H 3.517611 3.550742 4.399740 5.221971 5.198348 6 7 8 9 10 6 C 0.000000 7 H 2.129109 0.000000 8 H 3.388968 2.446128 0.000000 9 H 3.930585 4.301211 2.494631 0.000000 10 H 3.314617 4.757246 4.132826 2.505651 0.000000 11 H 2.129971 4.132902 4.757456 4.203594 2.269638 12 H 1.088640 2.494632 4.301211 5.019046 4.203416 13 H 2.129956 4.132798 4.757220 4.203424 2.878364 14 H 3.314761 4.757433 4.132871 2.505563 1.770104 15 C 2.907301 3.460421 3.011441 2.839502 2.371119 16 C 2.200000 2.982504 3.545925 3.876831 2.981343 17 C 3.346862 2.389618 2.470003 4.023059 4.494796 18 O 3.541371 3.209174 2.231454 2.884290 3.496163 19 H 3.556766 4.355674 3.502165 2.475435 1.743851 20 H 2.206453 3.513024 4.452189 4.598099 3.174700 21 H 3.328517 1.772061 1.879532 4.010741 4.893694 22 O 2.505254 2.227843 3.325919 4.516724 4.228779 23 H 4.347731 3.311123 3.369887 4.889698 5.335361 11 12 13 14 15 11 H 0.000000 12 H 2.505551 0.000000 13 H 1.770105 2.505664 0.000000 14 H 2.878208 4.203603 2.269640 0.000000 15 C 2.884594 3.745113 3.966992 3.611010 0.000000 16 C 2.340539 2.735628 3.590956 4.038106 1.345800 17 C 4.454678 3.922308 5.221056 5.255585 2.290180 18 O 4.142687 4.385737 4.957518 4.431742 1.403179 19 H 3.044036 4.459807 4.084400 3.233831 1.067986 20 H 1.772035 2.407171 3.249273 4.182927 2.246195 21 H 4.856629 3.909143 5.262775 5.297297 2.996328 22 O 3.496744 2.808702 4.432102 5.030003 2.260429 23 H 5.301543 4.806772 6.231081 6.260131 2.996312 16 17 18 19 20 16 C 0.000000 17 C 2.289742 0.000000 18 O 2.260149 1.458869 0.000000 19 H 2.245629 3.261953 2.065913 0.000000 20 H 1.068689 3.262013 3.322111 2.899967 0.000000 21 H 2.995840 1.097687 2.084420 3.901307 3.901194 22 O 1.402524 1.459280 2.333864 3.321637 2.065293 23 H 2.995821 1.097690 2.084420 3.901289 3.901171 21 22 23 21 H 0.000000 22 O 2.084635 0.000000 23 H 1.867136 2.084636 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035688 0.636652 1.246644 2 6 0 -0.036733 -0.821838 1.179602 3 6 0 -0.988453 -1.433160 0.459337 4 6 0 -2.034790 -0.694504 -0.320296 5 6 0 -1.958438 0.845265 -0.249376 6 6 0 -0.847688 1.402402 0.589726 7 1 0 0.834263 1.062534 1.850137 8 1 0 0.713003 -1.378013 1.738048 9 1 0 -1.056311 -2.518004 0.398969 10 1 0 -1.971685 -1.012704 -1.382730 11 1 0 -1.859623 1.251766 -1.278448 12 1 0 -0.807655 2.489591 0.629152 13 1 0 -2.922556 1.239287 0.136928 14 1 0 -3.034922 -1.025159 0.032417 15 6 0 0.350834 -0.596927 -1.147695 16 6 0 0.417463 0.745810 -1.086066 17 6 0 2.130916 -0.071660 0.194067 18 8 0 1.374624 -1.177381 -0.383601 19 1 0 -0.272428 -1.322885 -1.622168 20 1 0 -0.129345 1.570521 -1.489735 21 1 0 2.030995 -0.116490 1.286278 22 8 0 1.489259 1.151246 -0.277395 23 1 0 3.152395 -0.103610 -0.206536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0216408 1.3387756 1.1543779 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 396.4809348491 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.729038940029E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 1.0019 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.20208 -1.08992 -1.06890 -0.99411 -0.96275 Alpha occ. eigenvalues -- -0.94177 -0.87934 -0.81734 -0.78862 -0.76368 Alpha occ. eigenvalues -- -0.68572 -0.63650 -0.62031 -0.59604 -0.57717 Alpha occ. eigenvalues -- -0.57350 -0.55559 -0.53774 -0.51415 -0.49563 Alpha occ. eigenvalues -- -0.48640 -0.48133 -0.47367 -0.45771 -0.44041 Alpha occ. eigenvalues -- -0.42779 -0.41801 -0.36518 -0.31137 -0.30589 Alpha virt. eigenvalues -- 0.02330 0.03919 0.05995 0.08307 0.08735 Alpha virt. eigenvalues -- 0.11003 0.14381 0.15040 0.16178 0.16789 Alpha virt. eigenvalues -- 0.17698 0.17967 0.18063 0.18798 0.18850 Alpha virt. eigenvalues -- 0.20473 0.20927 0.21195 0.21747 0.21880 Alpha virt. eigenvalues -- 0.22032 0.22956 0.23167 0.23688 0.23914 Alpha virt. eigenvalues -- 0.24267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140252 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.114282 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174906 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.251395 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259657 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148769 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855451 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858366 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860138 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871229 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869921 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861111 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 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862323 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863275 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.006987 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.005493 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.800586 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.414343 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.809541 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.811540 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862268 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421526 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876641 Mulliken charges: 1 1 C -0.140252 2 C -0.114282 3 C -0.174906 4 C -0.251395 5 C -0.259657 6 C -0.148769 7 H 0.144549 8 H 0.141634 9 H 0.139862 10 H 0.128771 11 H 0.130079 12 H 0.138889 13 H 0.137677 14 H 0.136725 15 C -0.006987 16 C -0.005493 17 C 0.199414 18 O -0.414343 19 H 0.190459 20 H 0.188460 21 H 0.137732 22 O -0.421526 23 H 0.123359 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004297 2 C 0.027352 3 C -0.035045 4 C 0.014100 5 C 0.008099 6 C -0.009880 15 C 0.183472 16 C 0.182967 17 C 0.460505 18 O -0.414343 22 O -0.421526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9363 Y= 0.1013 Z= -0.3627 Tot= 1.0093 N-N= 3.964809348491D+02 E-N=-7.159802030190D+02 KE=-3.789860045237D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003254460 -0.000499157 0.060618496 2 6 -0.004156449 0.002375142 0.054706157 3 6 0.011166555 0.011940542 0.025940707 4 6 0.011026727 -0.000535277 0.018373653 5 6 0.011856331 0.001108438 0.018659954 6 6 0.011436087 -0.011210413 0.027758669 7 1 -0.001647386 -0.004563568 0.008294292 8 1 -0.001451766 0.004058569 0.006809899 9 1 -0.000562761 0.000321892 0.001174400 10 1 0.005253350 0.001570953 0.002349097 11 1 0.005782419 -0.001350222 0.002843865 12 1 -0.000684804 -0.000903987 0.001823375 13 1 0.000257584 0.000313171 0.000365587 14 1 0.000234782 -0.000298534 0.000349651 15 6 0.004253878 0.005648685 -0.047138558 16 6 0.004232875 -0.005492873 -0.043932229 17 6 -0.011777812 0.000009753 -0.034588707 18 8 -0.015636998 0.003163169 -0.032924985 19 1 0.002639220 0.002465991 -0.015409983 20 1 0.002418351 -0.002606974 -0.015008308 21 1 -0.015445105 -0.000111256 -0.007667826 22 8 -0.016768366 -0.005304799 -0.033232514 23 1 0.000827751 -0.000099246 -0.000164694 ------------------------------------------------------------------- Cartesian Forces: Max 0.060618496 RMS 0.016587505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066838451 RMS 0.012532691 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00803 0.01057 0.01341 0.01520 0.01625 Eigenvalues --- 0.01664 0.01677 0.01770 0.01860 0.02271 Eigenvalues --- 0.02682 0.03173 0.03338 0.03653 0.03781 Eigenvalues --- 0.04627 0.04769 0.05141 0.05489 0.05921 Eigenvalues --- 0.06293 0.06488 0.07210 0.07414 0.07891 Eigenvalues --- 0.09335 0.09711 0.09996 0.11532 0.13925 Eigenvalues --- 0.14941 0.16000 0.16000 0.16368 0.16801 Eigenvalues --- 0.20103 0.20387 0.21651 0.26126 0.27040 Eigenvalues --- 0.28539 0.29185 0.29613 0.30351 0.31935 Eigenvalues --- 0.32241 0.32509 0.32509 0.33817 0.33882 Eigenvalues --- 0.33939 0.34853 0.34970 0.34970 0.35252 Eigenvalues --- 0.35526 0.41139 0.43247 0.50121 0.51561 Eigenvalues --- 0.543531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.53601478D-02 EMin= 8.03150352D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.04627495 RMS(Int)= 0.00141279 Iteration 2 RMS(Cart)= 0.00126487 RMS(Int)= 0.00070662 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00070662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070662 Iteration 1 RMS(Cart)= 0.00011625 RMS(Int)= 0.00006662 Iteration 2 RMS(Cart)= 0.00003132 RMS(Int)= 0.00007288 Iteration 3 RMS(Cart)= 0.00000851 RMS(Int)= 0.00007646 Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.00007755 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00007785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76245 -0.00541 0.00000 -0.00919 -0.01044 2.75201 R2 2.53411 0.01213 0.00000 0.01187 0.01195 2.54606 R3 2.05564 0.01030 0.00000 0.01908 0.01840 2.07404 R4 2.53411 0.01084 0.00000 0.00944 0.00951 2.54363 R5 2.05563 0.00931 0.00000 0.01722 0.01648 2.07211 R6 2.83349 0.00325 0.00000 0.00426 0.00397 2.83746 R7 2.05723 0.00031 0.00000 0.00048 0.00048 2.05771 R8 4.25735 0.06366 0.00000 0.00000 0.00000 4.25735 R9 2.91640 -0.00141 0.00000 -0.00865 -0.00919 2.90721 R10 2.09921 0.01189 0.00000 0.00493 0.00427 2.10349 R11 2.09922 0.00030 0.00000 0.00049 0.00049 2.09970 R12 2.83349 0.00434 0.00000 0.00799 0.00776 2.84126 R13 2.09921 0.01052 0.00000 0.00147 0.00096 2.10017 R14 2.09922 0.00032 0.00000 0.00052 0.00052 2.09974 R15 2.05723 0.00089 0.00000 0.00137 0.00137 2.05860 R16 4.15740 0.06684 0.00000 0.00000 0.00000 4.15740 R17 3.34871 0.03338 0.00000 0.16423 0.16464 3.51335 R18 3.55180 0.02974 0.00000 0.14806 0.14856 3.70036 R19 3.29540 0.02080 0.00000 0.06473 0.06409 3.35949 R20 3.34866 0.01949 0.00000 0.05588 0.05548 3.40414 R21 2.54319 0.02607 0.00000 0.03494 0.03581 2.57900 R22 2.65162 0.01649 0.00000 0.02004 0.02034 2.67197 R23 2.01820 0.00804 0.00000 0.01011 0.00993 2.02813 R24 2.01953 0.00819 0.00000 0.01107 0.01105 2.03058 R25 2.65039 0.01826 0.00000 0.02160 0.02185 2.67223 R26 2.75686 0.00528 0.00000 0.00601 0.00566 2.76252 R27 2.07433 0.05137 0.00000 0.06308 0.06202 2.13635 R28 2.75764 0.00491 0.00000 0.00430 0.00391 2.76155 R29 2.07433 -0.00030 0.00000 -0.00046 -0.00046 2.07387 A1 2.11137 -0.00552 0.00000 -0.01780 -0.01896 2.09241 A2 2.04028 -0.00309 0.00000 -0.00098 -0.00246 2.03782 A3 2.13153 0.00861 0.00000 0.01878 0.01729 2.14883 A4 2.11137 -0.00616 0.00000 -0.01911 -0.01997 2.09140 A5 2.04029 -0.00293 0.00000 0.00138 0.00007 2.04035 A6 2.13153 0.00909 0.00000 0.01773 0.01641 2.14794 A7 2.15311 0.01044 0.00000 0.03470 0.03427 2.18738 A8 2.12740 -0.00580 0.00000 -0.01897 -0.01926 2.10814 A9 2.00268 -0.00463 0.00000 -0.01573 -0.01602 1.98666 A10 2.01871 -0.00401 0.00000 -0.01506 -0.01612 2.00259 A11 1.89287 -0.00064 0.00000 -0.01371 -0.01349 1.87938 A12 1.89288 0.00220 0.00000 0.01313 0.01355 1.90643 A13 1.90385 -0.00058 0.00000 -0.00010 -0.00007 1.90378 A14 1.90385 0.00287 0.00000 0.01690 0.01729 1.92114 A15 1.84373 0.00053 0.00000 -0.00003 -0.00036 1.84337 A16 2.01871 -0.00416 0.00000 -0.01434 -0.01530 2.00341 A17 1.90385 -0.00083 0.00000 -0.00233 -0.00246 1.90139 A18 1.90385 0.00343 0.00000 0.01849 0.01889 1.92274 A19 1.89289 -0.00045 0.00000 -0.01388 -0.01367 1.87921 A20 1.89286 0.00204 0.00000 0.01336 0.01366 1.90653 A21 1.84373 0.00034 0.00000 -0.00025 -0.00045 1.84328 A22 2.15311 0.00941 0.00000 0.03160 0.03101 2.18412 A23 2.12740 -0.00542 0.00000 -0.01779 -0.01809 2.10931 A24 2.00268 -0.00399 0.00000 -0.01381 -0.01410 1.98858 A25 1.62959 0.00656 0.00000 0.02730 0.02862 1.65821 A26 1.58754 0.00702 0.00000 0.02700 0.02840 1.61593 A27 1.81072 0.01852 0.00000 0.01631 0.01634 1.82705 A28 1.83707 0.01617 0.00000 0.00609 0.00609 1.84316 A29 1.93015 -0.00558 0.00000 -0.00888 -0.00939 1.92076 A30 2.38537 -0.00613 0.00000 -0.02069 -0.02131 2.36406 A31 1.96766 0.01171 0.00000 0.02957 0.02861 1.99627 A32 2.38520 -0.00616 0.00000 -0.01645 -0.01722 2.36798 A33 1.93120 -0.00380 0.00000 -0.00416 -0.00497 1.92624 A34 1.96678 0.00995 0.00000 0.02060 0.01927 1.98605 A35 1.89215 -0.00447 0.00000 -0.01182 -0.01143 1.88072 A36 1.85384 0.00416 0.00000 0.00543 0.00428 1.85813 A37 1.89215 -0.00430 0.00000 -0.01027 -0.01016 1.88198 A38 1.89195 -0.00564 0.00000 -0.01833 -0.01797 1.87398 A39 2.03381 0.01314 0.00000 0.03972 0.03966 2.07347 A40 1.89195 -0.00343 0.00000 -0.00715 -0.00698 1.88498 A41 1.85494 0.00345 0.00000 0.00527 0.00445 1.85938 A42 1.96791 0.00102 0.00000 0.01058 0.01148 1.97939 A43 1.89205 0.00394 0.00000 0.01992 0.02074 1.91279 A44 1.46713 -0.01943 0.00000 -0.07839 -0.07654 1.39059 A45 1.92934 0.01722 0.00000 0.05164 0.05114 1.98048 A46 1.90753 0.01678 0.00000 0.05010 0.04985 1.95739 A47 1.85464 0.00177 0.00000 0.00234 0.00153 1.85618 D1 0.00005 -0.00041 0.00000 -0.00282 -0.00287 -0.00282 D2 -3.14151 -0.01451 0.00000 -0.09072 -0.08986 3.05181 D3 -3.14150 0.01494 0.00000 0.09266 0.09161 -3.04988 D4 0.00013 0.00084 0.00000 0.00476 0.00463 0.00475 D5 0.00005 0.00544 0.00000 0.08295 0.08324 0.08329 D6 -3.14153 0.00433 0.00000 0.02794 0.02795 -3.11358 D7 -3.14159 -0.01073 0.00000 -0.01759 -0.01752 3.12408 D8 0.00001 -0.01184 0.00000 -0.07261 -0.07280 -0.07279 D9 0.71617 0.00843 0.00000 0.02433 0.02294 0.73911 D10 -2.42537 0.02397 0.00000 0.12100 0.12077 -2.30461 D11 -0.00001 -0.00471 0.00000 -0.07748 -0.07778 -0.07779 D12 -3.14158 -0.00405 0.00000 -0.02664 -0.02652 3.11508 D13 3.14155 0.01015 0.00000 0.01508 0.01480 -3.12683 D14 -0.00002 0.01080 0.00000 0.06592 0.06606 0.06604 D15 -0.66631 -0.00960 0.00000 -0.03222 -0.03082 -0.69713 D16 2.47531 -0.02388 0.00000 -0.12122 -0.12087 2.35444 D17 -0.00012 0.00455 0.00000 0.07384 0.07448 0.07436 D18 2.14434 0.00045 0.00000 0.05225 0.05309 2.19743 D19 -2.14458 0.00187 0.00000 0.05192 0.05257 -2.09201 D20 3.14146 0.00394 0.00000 0.02631 0.02634 -3.11539 D21 -0.99727 -0.00016 0.00000 0.00472 0.00495 -0.99232 D22 0.99700 0.00126 0.00000 0.00439 0.00443 1.00143 D23 0.00020 0.00021 0.00000 0.00213 0.00209 0.00229 D24 2.13886 -0.00403 0.00000 -0.02833 -0.02830 2.11056 D25 -2.13844 -0.00221 0.00000 -0.01986 -0.01985 -2.15828 D26 -2.13845 0.00438 0.00000 0.03111 0.03102 -2.10743 D27 0.00021 0.00015 0.00000 0.00066 0.00063 0.00084 D28 2.00610 0.00196 0.00000 0.00913 0.00908 2.01519 D29 2.13885 0.00251 0.00000 0.02204 0.02198 2.16083 D30 -2.00567 -0.00172 0.00000 -0.00841 -0.00840 -2.01407 D31 0.00022 0.00009 0.00000 0.00005 0.00005 0.00027 D32 -0.57860 0.00299 0.00000 0.02604 0.02677 -0.55183 D33 1.63389 -0.00287 0.00000 -0.00226 -0.00229 1.63160 D34 -2.60492 0.00048 0.00000 0.01739 0.01770 -2.58722 D35 -0.00017 -0.00510 0.00000 -0.07877 -0.07930 -0.07947 D36 3.14141 -0.00406 0.00000 -0.02734 -0.02737 3.11404 D37 -2.14464 -0.00071 0.00000 -0.05463 -0.05525 -2.19989 D38 0.99694 0.00033 0.00000 -0.00319 -0.00332 0.99362 D39 2.14428 -0.00192 0.00000 -0.05406 -0.05459 2.08969 D40 -0.99733 -0.00089 0.00000 -0.00262 -0.00266 -0.99999 D41 -1.72082 0.00444 0.00000 0.00810 0.00822 -1.71260 D42 0.49168 -0.00165 0.00000 -0.02093 -0.02145 0.47022 D43 2.51799 0.00066 0.00000 -0.01220 -0.01239 2.50560 D44 -0.87279 -0.00426 0.00000 0.00161 0.00120 -0.87158 D45 1.01927 0.00692 0.00000 0.02765 0.02548 1.04475 D46 0.87095 0.00445 0.00000 -0.00136 -0.00112 0.86983 D47 -1.04397 -0.00754 0.00000 -0.03060 -0.02845 -1.07242 D48 -0.71163 0.00325 0.00000 0.01697 0.01732 -0.69431 D49 0.74985 -0.00038 0.00000 -0.00633 -0.00654 0.74331 D50 3.14159 -0.00140 0.00000 -0.08448 -0.08432 3.05727 D51 -0.00001 0.00083 0.00000 0.00587 0.00594 0.00593 D52 0.00000 -0.00115 0.00000 -0.00834 -0.00830 -0.00829 D53 3.14159 0.00108 0.00000 0.08201 0.08196 -3.05963 D54 -0.00001 0.00773 0.00000 0.04766 0.04743 0.04742 D55 3.14158 0.00754 0.00000 -0.00898 -0.01110 3.13048 D56 -0.85163 -0.00047 0.00000 0.00067 0.00092 -0.85071 D57 2.28997 -0.00021 0.00000 0.07795 0.07933 2.36930 D58 0.80360 0.00216 0.00000 0.00826 0.00809 0.81169 D59 -2.33799 -0.00011 0.00000 -0.08338 -0.08439 -2.42238 D60 0.00002 -0.00902 0.00000 -0.05682 -0.05673 -0.05671 D61 -3.14158 -0.00736 0.00000 0.01039 0.01216 -3.12942 D62 2.03010 -0.01941 0.00000 -0.10408 -0.10423 1.92587 D63 0.00002 -0.01282 0.00000 -0.07981 -0.08008 -0.08006 D64 -2.03006 -0.00887 0.00000 -0.06928 -0.06923 -2.09929 D65 -1.76257 0.00433 0.00000 0.02662 0.02566 -1.73691 D66 -0.17767 -0.00505 0.00000 -0.02424 -0.02265 -0.20032 D67 0.24272 0.00395 0.00000 0.01729 0.01578 0.25850 D68 1.82762 -0.00543 0.00000 -0.03356 -0.03253 1.79510 D69 2.38146 0.00424 0.00000 0.02139 0.02006 2.40153 D70 -2.31682 -0.00514 0.00000 -0.02946 -0.02824 -2.34506 D71 -0.00002 0.01329 0.00000 0.08310 0.08329 0.08327 D72 -2.03023 0.01909 0.00000 0.10299 0.10301 -1.92722 D73 2.03018 0.00876 0.00000 0.07047 0.07029 2.10048 Item Value Threshold Converged? Maximum Force 0.036569 0.000450 NO RMS Force 0.008957 0.000300 NO Maximum Displacement 0.196967 0.001800 NO RMS Displacement 0.046256 0.001200 NO Predicted change in Energy=-4.314883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.209069 0.539849 0.201575 2 6 0 -3.209799 1.996147 0.198590 3 6 0 -2.044637 2.666102 0.125426 4 6 0 -0.680326 2.039161 0.138073 5 6 0 -0.678722 0.500738 0.141123 6 6 0 -2.043000 -0.131055 0.127842 7 1 0 -4.188378 0.045153 0.173005 8 1 0 -4.187570 2.491769 0.172701 9 1 0 -2.028353 3.754510 0.097315 10 1 0 -0.133288 2.401787 -0.760971 11 1 0 -0.130582 0.138780 -0.755347 12 1 0 -2.025579 -1.219990 0.102739 13 1 0 -0.107486 0.120028 1.014833 14 1 0 -0.109327 2.422846 1.010612 15 6 0 -2.148733 1.879551 -1.983136 16 6 0 -2.149249 0.514842 -1.972522 17 6 0 -4.346712 1.192077 -2.078329 18 8 0 -3.472961 2.364046 -2.087642 19 1 0 -1.395540 2.644084 -1.989167 20 1 0 -1.398760 -0.254183 -1.972852 21 1 0 -4.912150 1.191339 -1.099387 22 8 0 -3.470693 0.022408 -2.077077 23 1 0 -4.915014 1.189168 -3.017163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456301 0.000000 3 C 2.425417 1.346029 0.000000 4 C 2.940495 2.530563 1.501520 0.000000 5 C 2.531372 2.940392 2.560229 1.538427 0.000000 6 C 1.347319 2.427224 2.797159 2.562582 1.503528 7 H 1.097536 2.182808 3.386334 4.035309 3.539246 8 H 2.183641 1.096516 2.150532 3.536498 4.034504 9 H 3.426223 2.120828 1.088893 2.182032 3.522848 10 H 3.722061 3.248110 2.123398 1.113117 2.173766 11 H 3.248637 3.720401 3.290399 2.170683 1.111364 12 H 2.123076 3.428572 3.886205 3.526049 2.185498 13 H 3.233799 3.716238 3.320556 2.186303 1.111134 14 H 3.715995 3.233323 2.141998 1.111116 2.185113 15 C 2.773459 2.428865 2.252895 2.584806 2.928231 16 C 2.418790 2.834212 3.006701 2.989297 2.574907 17 C 2.630131 2.668981 3.511244 4.367193 4.342588 18 O 2.939021 2.330548 2.651229 3.585829 4.030767 19 H 3.537802 2.915070 2.212084 2.324352 3.105784 20 H 2.938680 3.613725 3.653491 3.198684 2.357383 21 H 2.239961 2.287020 3.449308 4.489816 4.465167 22 O 2.351266 3.023636 3.724752 4.093939 3.597822 23 H 3.700288 3.728275 4.505137 5.348886 5.328685 6 7 8 9 10 6 C 0.000000 7 H 2.153075 0.000000 8 H 3.388274 2.446616 0.000000 9 H 3.885713 4.293107 2.502482 0.000000 10 H 3.294280 4.782237 4.161376 2.481489 0.000000 11 H 2.123717 4.163689 4.780898 4.171579 2.263016 12 H 1.089363 2.506636 4.296074 4.974504 4.176605 13 H 2.143831 4.167488 4.793895 4.212010 2.891465 14 H 3.322768 4.795171 4.164002 2.508008 1.771871 15 C 2.917181 3.489142 3.029737 2.803256 2.414215 16 C 2.200000 2.996989 3.558789 3.846335 3.015380 17 C 3.453253 2.531601 2.604163 4.083416 4.577310 18 O 3.630246 3.316565 2.374053 2.965522 3.593730 19 H 3.549976 4.385130 3.534445 2.446816 1.777766 20 H 2.200709 3.532177 4.463308 4.555393 3.181863 21 H 3.389224 1.859185 1.958148 4.039583 4.941380 22 O 2.631260 2.361876 3.416601 4.553781 4.304864 23 H 4.458980 3.466113 3.521530 4.961226 5.424550 11 12 13 14 15 11 H 0.000000 12 H 2.484669 0.000000 13 H 1.770430 2.511303 0.000000 14 H 2.887217 4.215033 2.302822 0.000000 15 C 2.934396 3.738074 4.031182 3.662905 0.000000 16 C 2.387038 2.707701 3.639913 4.086667 1.364750 17 C 4.542627 3.995345 5.356115 5.386258 2.304950 18 O 4.230640 4.442746 5.097782 4.573474 1.413944 19 H 3.065775 4.438928 4.129643 3.271386 1.073241 20 H 1.801392 2.373555 3.276230 4.210722 2.261722 21 H 4.908119 3.948659 5.357465 5.388489 2.981799 22 O 3.594003 2.895429 4.569530 5.157006 2.281531 23 H 5.395360 4.887399 6.364933 6.390584 3.032845 16 17 18 19 20 16 C 0.000000 17 C 2.301887 0.000000 18 O 2.277064 1.461861 0.000000 19 H 2.258766 3.290241 2.098522 0.000000 20 H 1.074539 3.285303 3.342246 2.898315 0.000000 21 H 2.975506 1.130508 2.103130 3.907521 3.898255 22 O 1.414086 1.461347 2.341663 3.344723 2.092910 23 H 3.032399 1.097445 2.079390 3.944648 3.941813 21 22 23 21 H 0.000000 22 O 2.097636 0.000000 23 H 1.917779 2.081142 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077770 0.648690 1.308064 2 6 0 -0.135384 -0.805339 1.250686 3 6 0 -1.025238 -1.408686 0.440794 4 6 0 -2.070468 -0.706369 -0.377012 5 6 0 -2.010190 0.829704 -0.317000 6 6 0 -0.912686 1.384140 0.548264 7 1 0 0.723643 1.087869 1.915883 8 1 0 0.622320 -1.354841 1.821895 9 1 0 -1.065229 -2.494354 0.367211 10 1 0 -1.949517 -1.034221 -1.433854 11 1 0 -1.861830 1.225345 -1.344905 12 1 0 -0.865664 2.472432 0.559303 13 1 0 -2.985993 1.238346 0.022761 14 1 0 -3.076874 -1.060925 -0.067149 15 6 0 0.406851 -0.620850 -1.109680 16 6 0 0.456889 0.741634 -1.049063 17 6 0 2.207553 -0.057192 0.214162 18 8 0 1.484160 -1.178337 -0.383146 19 1 0 -0.207846 -1.341967 -1.613649 20 1 0 -0.096032 1.551482 -1.488448 21 1 0 2.036058 -0.092005 1.331044 22 8 0 1.572342 1.159692 -0.287072 23 1 0 3.237612 -0.082399 -0.163630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0068070 1.2563210 1.1030272 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.1186680182 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.004762 0.015189 -0.003257 Ang= 1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.366447978421E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0010 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 -0.003636940 0.000462587 0.036215265 2 6 -0.003927596 -0.000276834 0.033062681 3 6 0.003053159 0.012363526 0.023151707 4 6 0.006633079 0.000055775 0.012953098 5 6 0.006318999 -0.000037854 0.013366808 6 6 0.003072531 -0.010918396 0.025236671 7 1 0.005024270 -0.001962052 0.006126025 8 1 0.004742427 0.001743453 0.005095302 9 1 -0.000578279 0.001750500 0.000242746 10 1 0.004998716 0.001112786 0.002801275 11 1 0.005811907 -0.001388355 0.002537496 12 1 -0.000594110 -0.001718044 0.000995534 13 1 -0.001183464 0.001107657 0.000094595 14 1 -0.001036311 -0.000969218 0.000080364 15 6 -0.004847397 -0.012339246 -0.039309960 16 6 -0.003817279 0.010876885 -0.038427776 17 6 -0.004568073 0.000016477 -0.008340107 18 8 -0.003257086 -0.002587207 -0.016419510 19 1 -0.002442086 0.000313734 -0.012919437 20 1 -0.002126860 -0.000085691 -0.013069621 21 1 -0.003645410 0.000204614 -0.018892594 22 8 -0.003544117 0.002391411 -0.016856390 23 1 -0.000450080 -0.000116505 0.002275827 ------------------------------------------------------------------- Cartesian Forces: Max 0.039309960 RMS 0.011590100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048436827 RMS 0.007579687 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.63D-02 DEPred=-4.31D-02 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-01 DXNew= 5.0454D-01 1.5661D+00 Trust test= 8.40D-01 RLast= 5.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.534 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.78197. Iteration 1 RMS(Cart)= 0.07708568 RMS(Int)= 0.00924422 Iteration 2 RMS(Cart)= 0.00826224 RMS(Int)= 0.00349343 Iteration 3 RMS(Cart)= 0.00005735 RMS(Int)= 0.00349320 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00349320 Iteration 1 RMS(Cart)= 0.00065683 RMS(Int)= 0.00037598 Iteration 2 RMS(Cart)= 0.00017890 RMS(Int)= 0.00041150 Iteration 3 RMS(Cart)= 0.00004954 RMS(Int)= 0.00043217 Iteration 4 RMS(Cart)= 0.00001417 RMS(Int)= 0.00043858 Iteration 5 RMS(Cart)= 0.00000429 RMS(Int)= 0.00044044 Iteration 6 RMS(Cart)= 0.00000141 RMS(Int)= 0.00044098 Iteration 7 RMS(Cart)= 0.00000050 RMS(Int)= 0.00044114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75201 -0.00412 -0.01860 0.00000 -0.02345 2.72856 R2 2.54606 0.00368 0.02129 0.00000 0.02191 2.56797 R3 2.07404 -0.00059 0.03280 0.00000 0.02982 2.10386 R4 2.54363 0.00365 0.01695 0.00000 0.01756 2.56118 R5 2.07211 -0.00087 0.02937 0.00000 0.02612 2.09823 R6 2.83746 0.00290 0.00707 0.00000 0.00620 2.84366 R7 2.05771 0.00173 0.00085 0.00000 0.00085 2.05856 R8 4.25735 0.04601 0.00000 0.00000 0.00000 4.25735 R9 2.90721 0.00052 -0.01638 0.00000 -0.01898 2.88822 R10 2.10349 0.00910 0.00762 0.00000 0.00384 2.10732 R11 2.09970 -0.00080 0.00087 0.00000 0.00087 2.10057 R12 2.84126 0.00311 0.01383 0.00000 0.01306 2.85432 R13 2.10017 0.00944 0.00172 0.00000 -0.00098 2.09919 R14 2.09974 -0.00091 0.00093 0.00000 0.00093 2.10067 R15 2.05860 0.00168 0.00244 0.00000 0.00244 2.06103 R16 4.15740 0.04844 0.00000 0.00000 0.00000 4.15740 R17 3.51335 0.02045 0.29338 0.00000 0.29398 3.80733 R18 3.70036 0.01809 0.26474 0.00000 0.26549 3.96585 R19 3.35949 0.01559 0.11421 0.00000 0.11020 3.46969 R20 3.40414 0.01464 0.09886 0.00000 0.09648 3.50061 R21 2.57900 0.00187 0.06381 0.00000 0.06807 2.64707 R22 2.67197 0.00253 0.03625 0.00000 0.03829 2.71026 R23 2.02813 0.00304 0.01769 0.00000 0.01644 2.04457 R24 2.03058 0.00303 0.01970 0.00000 0.01939 2.04997 R25 2.67223 0.00312 0.03893 0.00000 0.04070 2.71293 R26 2.76252 -0.00144 0.01008 0.00000 0.00831 2.77083 R27 2.13635 0.01847 0.11052 0.00000 0.10448 2.24083 R28 2.76155 -0.00143 0.00696 0.00000 0.00508 2.76662 R29 2.07387 -0.00171 -0.00083 0.00000 -0.00083 2.07304 A1 2.09241 -0.00098 -0.03379 0.00000 -0.03932 2.05309 A2 2.03782 -0.00043 -0.00439 0.00000 -0.01122 2.02660 A3 2.14883 0.00059 0.03081 0.00000 0.02253 2.17136 A4 2.09140 -0.00106 -0.03558 0.00000 -0.03950 2.05190 A5 2.04035 -0.00054 0.00012 0.00000 -0.00590 2.03445 A6 2.14794 0.00091 0.02924 0.00000 0.02183 2.16977 A7 2.18738 0.00238 0.06107 0.00000 0.05862 2.24600 A8 2.10814 -0.00191 -0.03432 0.00000 -0.03567 2.07247 A9 1.98666 -0.00048 -0.02854 0.00000 -0.02972 1.95694 A10 2.00259 -0.00145 -0.02872 0.00000 -0.03361 1.96898 A11 1.87938 0.00012 -0.02404 0.00000 -0.02320 1.85618 A12 1.90643 0.00039 0.02415 0.00000 0.02621 1.93264 A13 1.90378 -0.00207 -0.00013 0.00000 0.00017 1.90395 A14 1.92114 0.00196 0.03081 0.00000 0.03266 1.95380 A15 1.84337 0.00122 -0.00064 0.00000 -0.00249 1.84088 A16 2.00341 -0.00166 -0.02727 0.00000 -0.03167 1.97174 A17 1.90139 -0.00261 -0.00439 0.00000 -0.00514 1.89625 A18 1.92274 0.00230 0.03366 0.00000 0.03554 1.95829 A19 1.87921 0.00073 -0.02437 0.00000 -0.02347 1.85574 A20 1.90653 0.00021 0.02435 0.00000 0.02574 1.93227 A21 1.84328 0.00120 -0.00080 0.00000 -0.00180 1.84148 A22 2.18412 0.00235 0.05527 0.00000 0.05216 2.23629 A23 2.10931 -0.00194 -0.03223 0.00000 -0.03360 2.07572 A24 1.98858 -0.00043 -0.02513 0.00000 -0.02638 1.96220 A25 1.65821 0.00177 0.05099 0.00000 0.05667 1.71488 A26 1.61593 0.00211 0.05060 0.00000 0.05673 1.67267 A27 1.82705 0.01070 0.02911 0.00000 0.02875 1.85580 A28 1.84316 0.00966 0.01085 0.00000 0.01055 1.85371 A29 1.92076 -0.00090 -0.01673 0.00000 -0.01927 1.90149 A30 2.36406 -0.00267 -0.03798 0.00000 -0.04057 2.32349 A31 1.99627 0.00361 0.05098 0.00000 0.04466 2.04093 A32 2.36798 -0.00216 -0.03069 0.00000 -0.03413 2.33385 A33 1.92624 -0.00124 -0.00885 0.00000 -0.01310 1.91314 A34 1.98605 0.00340 0.03435 0.00000 0.02649 2.01254 A35 1.88072 -0.00043 -0.02036 0.00000 -0.01849 1.86223 A36 1.85813 0.00047 0.00763 0.00000 0.00133 1.85945 A37 1.88198 -0.00182 -0.01811 0.00000 -0.01742 1.86457 A38 1.87398 -0.00053 -0.03202 0.00000 -0.03018 1.84380 A39 2.07347 0.00376 0.07067 0.00000 0.07011 2.14359 A40 1.88498 -0.00167 -0.01243 0.00000 -0.01144 1.87354 A41 1.85938 0.00049 0.00792 0.00000 0.00426 1.86365 A42 1.97939 -0.00024 0.02046 0.00000 0.02487 2.00426 A43 1.91279 0.00120 0.03696 0.00000 0.04075 1.95353 A44 1.39059 -0.01128 -0.13639 0.00000 -0.12684 1.26376 A45 1.98048 0.01139 0.09113 0.00000 0.08768 2.06816 A46 1.95739 0.01091 0.08884 0.00000 0.08635 2.04373 A47 1.85618 0.00041 0.00273 0.00000 -0.00078 1.85540 D1 -0.00282 -0.00022 -0.00512 0.00000 -0.00539 -0.00822 D2 3.05181 -0.00887 -0.16013 0.00000 -0.15533 2.89648 D3 -3.04988 0.00918 0.16325 0.00000 0.15752 -2.89236 D4 0.00475 0.00053 0.00825 0.00000 0.00759 0.01234 D5 0.08329 0.00363 0.14833 0.00000 0.14975 0.23304 D6 -3.11358 0.00305 0.04981 0.00000 0.04969 -3.06389 D7 3.12408 -0.00646 -0.03121 0.00000 -0.03023 3.09384 D8 -0.07279 -0.00704 -0.12973 0.00000 -0.13029 -0.20308 D9 0.73911 0.00567 0.04088 0.00000 0.03424 0.77335 D10 -2.30461 0.01550 0.21520 0.00000 0.21330 -2.09130 D11 -0.07779 -0.00328 -0.13860 0.00000 -0.14025 -0.21804 D12 3.11508 -0.00293 -0.04726 0.00000 -0.04641 3.06867 D13 -3.12683 0.00601 0.02637 0.00000 0.02417 -3.10266 D14 0.06604 0.00636 0.11772 0.00000 0.11801 0.18405 D15 -0.69713 -0.00650 -0.05492 0.00000 -0.04822 -0.74535 D16 2.35444 -0.01556 -0.21539 0.00000 -0.21283 2.14160 D17 0.07436 0.00322 0.13271 0.00000 0.13595 0.21031 D18 2.19743 -0.00030 0.09460 0.00000 0.09939 2.29682 D19 -2.09201 0.00138 0.09367 0.00000 0.09709 -1.99492 D20 -3.11539 0.00285 0.04693 0.00000 0.04681 -3.06858 D21 -0.99232 -0.00067 0.00882 0.00000 0.01024 -0.98208 D22 1.00143 0.00101 0.00789 0.00000 0.00795 1.00938 D23 0.00229 0.00001 0.00372 0.00000 0.00344 0.00572 D24 2.11056 -0.00210 -0.05043 0.00000 -0.05009 2.06047 D25 -2.15828 -0.00088 -0.03536 0.00000 -0.03522 -2.19350 D26 -2.10743 0.00238 0.05527 0.00000 0.05448 -2.05296 D27 0.00084 0.00027 0.00112 0.00000 0.00095 0.00179 D28 2.01519 0.00150 0.01619 0.00000 0.01582 2.03100 D29 2.16083 0.00100 0.03918 0.00000 0.03875 2.19958 D30 -2.01407 -0.00111 -0.01497 0.00000 -0.01478 -2.02885 D31 0.00027 0.00012 0.00009 0.00000 0.00009 0.00036 D32 -0.55183 0.00035 0.04769 0.00000 0.05110 -0.50073 D33 1.63160 -0.00267 -0.00407 0.00000 -0.00397 1.62763 D34 -2.58722 -0.00075 0.03155 0.00000 0.03316 -2.55406 D35 -0.07947 -0.00335 -0.14131 0.00000 -0.14386 -0.22333 D36 3.11404 -0.00276 -0.04878 0.00000 -0.04877 3.06527 D37 -2.19989 0.00054 -0.09845 0.00000 -0.10179 -2.30168 D38 0.99362 0.00114 -0.00592 0.00000 -0.00670 0.98692 D39 2.08969 -0.00135 -0.09727 0.00000 -0.09993 1.98976 D40 -0.99999 -0.00076 -0.00474 0.00000 -0.00484 -1.00483 D41 -1.71260 0.00378 0.01465 0.00000 0.01510 -1.69750 D42 0.47022 0.00056 -0.03823 0.00000 -0.04061 0.42961 D43 2.50560 0.00175 -0.02208 0.00000 -0.02300 2.48259 D44 -0.87158 -0.00285 0.00214 0.00000 -0.00010 -0.87169 D45 1.04475 0.00416 0.04540 0.00000 0.03509 1.07984 D46 0.86983 0.00309 -0.00199 0.00000 -0.00032 0.86951 D47 -1.07242 -0.00468 -0.05069 0.00000 -0.04038 -1.11280 D48 -0.69431 0.00043 0.03086 0.00000 0.03201 -0.66230 D49 0.74331 0.00012 -0.01165 0.00000 -0.01246 0.73086 D50 3.05727 0.00058 -0.15025 0.00000 -0.14947 2.90780 D51 0.00593 0.00035 0.01059 0.00000 0.01083 0.01676 D52 -0.00829 -0.00046 -0.01478 0.00000 -0.01435 -0.02264 D53 -3.05963 -0.00069 0.14606 0.00000 0.14595 -2.91368 D54 0.04742 0.00455 0.08451 0.00000 0.08304 0.13046 D55 3.13048 0.00509 -0.01978 0.00000 -0.03086 3.09962 D56 -0.85071 -0.00309 0.00164 0.00000 0.00307 -0.84763 D57 2.36930 -0.00401 0.14137 0.00000 0.14888 2.51818 D58 0.81169 0.00429 0.01442 0.00000 0.01332 0.82501 D59 -2.42238 0.00434 -0.15038 0.00000 -0.15552 -2.57790 D60 -0.05671 -0.00511 -0.10108 0.00000 -0.10024 -0.15694 D61 -3.12942 -0.00503 0.02167 0.00000 0.03043 -3.09899 D62 1.92587 -0.00814 -0.18573 0.00000 -0.18596 1.73991 D63 -0.08006 -0.00755 -0.14270 0.00000 -0.14356 -0.22363 D64 -2.09929 -0.00498 -0.12336 0.00000 -0.12281 -2.22210 D65 -1.73691 0.00177 0.04572 0.00000 0.04197 -1.69494 D66 -0.20032 -0.00224 -0.04035 0.00000 -0.03257 -0.23289 D67 0.25850 0.00184 0.02812 0.00000 0.02083 0.27933 D68 1.79510 -0.00217 -0.05796 0.00000 -0.05371 1.74138 D69 2.40153 0.00185 0.03575 0.00000 0.02974 2.43127 D70 -2.34506 -0.00216 -0.05033 0.00000 -0.04480 -2.38987 D71 0.08327 0.00774 0.14842 0.00000 0.14897 0.23224 D72 -1.92722 0.00826 0.18356 0.00000 0.18325 -1.74397 D73 2.10048 0.00506 0.12526 0.00000 0.12413 2.22461 Item Value Threshold Converged? Maximum Force 0.015460 0.000450 NO RMS Force 0.004095 0.000300 NO Maximum Displacement 0.349496 0.001800 NO RMS Displacement 0.082019 0.001200 NO Predicted change in Energy=-6.905215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.191683 0.541209 0.361580 2 6 0 -3.193425 1.985072 0.352345 3 6 0 -2.008860 2.612412 0.151991 4 6 0 -0.620477 2.032906 0.183386 5 6 0 -0.616292 0.504553 0.191961 6 6 0 -2.004858 -0.088945 0.159117 7 1 0 -4.187126 0.049408 0.279774 8 1 0 -4.184507 2.479971 0.277001 9 1 0 -1.998275 3.698804 0.072538 10 1 0 -0.108699 2.393817 -0.739317 11 1 0 -0.101530 0.145632 -0.724649 12 1 0 -1.990628 -1.177223 0.088614 13 1 0 -0.031961 0.090873 1.042334 14 1 0 -0.037092 2.454673 1.030366 15 6 0 -2.215953 1.908716 -1.978140 16 6 0 -2.218740 0.508286 -1.947436 17 6 0 -4.415397 1.193671 -2.246805 18 8 0 -3.541407 2.370697 -2.272587 19 1 0 -1.424832 2.646589 -1.994347 20 1 0 -1.436422 -0.243221 -1.948745 21 1 0 -4.954749 1.192860 -1.190771 22 8 0 -3.537051 0.022397 -2.242354 23 1 0 -4.965964 1.185997 -3.195617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443893 0.000000 3 C 2.394343 1.355320 0.000000 4 C 2.977921 2.578932 1.504798 0.000000 5 C 2.581231 2.976452 2.526640 1.528383 0.000000 6 C 1.358912 2.398245 2.701370 2.533644 1.510441 7 H 1.113314 2.177041 3.366032 4.082223 3.600795 8 H 2.179828 1.110336 2.183256 3.593179 4.079419 9 H 3.387945 2.107973 1.089345 2.164678 3.482439 10 H 3.761505 3.297625 2.110172 1.115148 2.166621 11 H 3.299306 3.755432 3.239044 2.157692 1.110846 12 H 2.114250 3.393580 3.790209 3.491593 2.174362 13 H 3.263445 3.749523 3.325507 2.203551 1.111624 14 H 3.749675 3.262311 2.164322 1.111576 2.200309 15 C 2.880349 2.528328 2.252895 2.689454 3.039725 16 C 2.505845 2.901707 2.979763 3.069089 2.672989 17 C 2.954124 2.979113 3.682183 4.583836 4.566799 18 O 3.226169 2.675830 2.878490 3.831153 4.255912 19 H 3.620052 3.012057 2.224639 2.401273 3.165754 20 H 3.005640 3.653405 3.591019 3.223740 2.411307 21 H 2.437795 2.472058 3.535025 4.623840 4.605206 22 O 2.677483 3.271489 3.844013 4.293339 3.832649 23 H 4.027092 4.045794 4.688880 5.569395 5.555150 6 7 8 9 10 6 C 0.000000 7 H 2.189976 0.000000 8 H 3.371068 2.430567 0.000000 9 H 3.788745 4.260530 2.511368 0.000000 10 H 3.250648 4.813354 4.201492 2.435693 0.000000 11 H 2.111569 4.208352 4.808653 4.105872 2.248244 12 H 1.090652 2.523048 4.268918 4.876060 4.120614 13 H 2.169038 4.224762 4.851511 4.221855 2.912683 14 H 3.331841 4.855046 4.215358 2.512277 1.772177 15 C 2.933101 3.527141 3.047490 2.730766 2.492093 16 C 2.199999 3.007587 3.563693 3.782633 3.076857 17 C 3.639267 2.782992 2.842090 4.183004 4.718105 18 O 3.784708 3.509969 2.631714 3.105598 3.759646 19 H 3.529445 4.421226 3.578070 2.389144 1.836083 20 H 2.188607 3.552225 4.463372 4.465516 3.190538 21 H 3.488135 2.014753 2.098638 4.076327 5.013014 22 O 2.850803 2.604698 3.578550 4.608962 4.431292 23 H 4.652727 3.738551 3.787363 5.079588 5.575415 11 12 13 14 15 11 H 0.000000 12 H 2.445411 0.000000 13 H 1.769199 2.520719 0.000000 14 H 2.901016 4.230114 2.363835 0.000000 15 C 3.024978 3.720922 4.147003 3.754546 0.000000 16 C 2.471701 2.653013 3.727594 4.173166 1.400769 17 C 4.693058 4.117624 5.590090 5.612444 2.328309 18 O 4.379473 4.535188 5.338774 4.816303 1.434208 19 H 3.101298 4.390944 4.206329 3.333398 1.081939 20 H 1.852445 2.308752 3.321247 4.255802 2.288966 21 H 4.986752 4.005014 5.516790 5.541567 2.938265 22 O 3.757848 3.043670 4.804115 5.373674 2.318039 23 H 5.554346 5.022311 6.595749 6.615304 3.093077 16 17 18 19 20 16 C 0.000000 17 C 2.320491 0.000000 18 O 2.307325 1.466258 0.000000 19 H 2.281409 3.334394 2.152539 0.000000 20 H 1.084798 3.320812 3.371707 2.890193 0.000000 21 H 2.920091 1.185795 2.134282 3.901201 3.874982 22 O 1.435622 1.464033 2.348499 3.377774 2.137616 23 H 3.092651 1.097008 2.069990 4.014472 4.006872 21 22 23 21 H 0.000000 22 O 2.117942 0.000000 23 H 2.004889 2.074721 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285392 0.675445 1.397010 2 6 0 -0.320808 -0.767622 1.363367 3 6 0 -1.090097 -1.354150 0.414120 4 6 0 -2.129781 -0.726222 -0.474239 5 6 0 -2.093242 0.801364 -0.441080 6 6 0 -1.017642 1.345690 0.468989 7 1 0 0.526407 1.131644 2.007201 8 1 0 0.454152 -1.297317 1.956414 9 1 0 -1.077400 -2.439912 0.326755 10 1 0 -1.908723 -1.073885 -1.510491 11 1 0 -1.857097 1.173218 -1.460854 12 1 0 -0.949068 2.433409 0.427912 13 1 0 -3.082542 1.239764 -0.186521 14 1 0 -3.140916 -1.122795 -0.237731 15 6 0 0.501997 -0.669461 -1.025314 16 6 0 0.525224 0.730155 -0.973468 17 6 0 2.343116 -0.033315 0.250076 18 8 0 1.673159 -1.179133 -0.372957 19 1 0 -0.099457 -1.379254 -1.577619 20 1 0 -0.035362 1.508580 -1.480010 21 1 0 2.043271 -0.045783 1.397267 22 8 0 1.719503 1.168007 -0.307892 23 1 0 3.385195 -0.049966 -0.092297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9928187 1.1271704 1.0185638 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.3169344909 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999617 0.010582 0.025153 -0.004641 Ang= 3.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.183728046138E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0005 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 -0.002547498 -0.000907340 0.007918580 2 6 -0.002945876 -0.000814976 0.008420930 3 6 -0.005800148 0.020172377 0.022131028 4 6 -0.000677685 0.001835915 0.005402389 5 6 -0.002643663 -0.002867952 0.005726851 6 6 -0.006369539 -0.016649401 0.025156675 7 1 0.014417937 -0.000278077 0.007582541 8 1 0.013132583 0.000198231 0.006739722 9 1 -0.000689179 0.004050057 -0.000981578 10 1 0.005409208 0.000855044 0.002823119 11 1 0.006556696 -0.002016706 0.001476152 12 1 -0.000498780 -0.003075900 -0.000060211 13 1 -0.003706365 0.002576716 -0.000144912 14 1 -0.003331904 -0.002240122 -0.000128727 15 6 -0.016071651 -0.041690884 -0.031241681 16 6 -0.013247247 0.036631095 -0.035352722 17 6 0.004020481 0.000029951 0.022368087 18 8 0.014084341 -0.009647966 0.002416388 19 1 -0.010285526 -0.002332933 -0.009663377 20 1 -0.009316743 0.003596231 -0.010651775 21 1 0.008704722 0.000937232 -0.037861732 22 8 0.014761919 0.011824037 0.001987462 23 1 -0.002956083 -0.000184627 0.005936790 ------------------------------------------------------------------- Cartesian Forces: Max 0.041690884 RMS 0.012984943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031941729 RMS 0.006664338 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00747 0.01084 0.01530 0.01567 0.01595 Eigenvalues --- 0.01622 0.01769 0.01875 0.02185 0.02317 Eigenvalues --- 0.02841 0.03236 0.03364 0.03670 0.03850 Eigenvalues --- 0.04532 0.04677 0.04938 0.05466 0.05863 Eigenvalues --- 0.06111 0.06247 0.07237 0.07429 0.07893 Eigenvalues --- 0.09166 0.09468 0.09708 0.10937 0.14092 Eigenvalues --- 0.14305 0.15727 0.15860 0.16189 0.16573 Eigenvalues --- 0.20162 0.20457 0.21362 0.26320 0.26746 Eigenvalues --- 0.28450 0.29537 0.29621 0.30828 0.31682 Eigenvalues --- 0.32313 0.32509 0.32613 0.33772 0.33952 Eigenvalues --- 0.34110 0.34886 0.34970 0.35028 0.35293 Eigenvalues --- 0.35731 0.40619 0.43847 0.49887 0.51435 Eigenvalues --- 0.545741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.84129019D-02 EMin= 7.46661917D-03 Quartic linear search produced a step of -0.08156. Iteration 1 RMS(Cart)= 0.04122958 RMS(Int)= 0.00140732 Iteration 2 RMS(Cart)= 0.00143787 RMS(Int)= 0.00054164 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00054164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054164 Iteration 1 RMS(Cart)= 0.00010438 RMS(Int)= 0.00005858 Iteration 2 RMS(Cart)= 0.00002791 RMS(Int)= 0.00006406 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00006717 Iteration 4 RMS(Cart)= 0.00000203 RMS(Int)= 0.00006810 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00006836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72856 0.00347 0.00191 0.00957 0.01174 2.74030 R2 2.56797 -0.00759 -0.00179 -0.01167 -0.01367 2.55430 R3 2.10386 -0.01394 -0.00243 -0.03320 -0.03575 2.06811 R4 2.56118 -0.00529 -0.00143 -0.00722 -0.00864 2.55255 R5 2.09823 -0.01333 -0.00213 -0.03069 -0.03275 2.06548 R6 2.84366 0.00182 -0.00051 0.00746 0.00693 2.85059 R7 2.05856 0.00410 -0.00007 0.00987 0.00980 2.06836 R8 4.25735 0.02704 0.00000 0.00000 0.00000 4.25735 R9 2.88822 0.00594 0.00155 0.02411 0.02585 2.91407 R10 2.10732 0.00578 -0.00031 0.00838 0.00863 2.11596 R11 2.10057 -0.00270 -0.00007 -0.00695 -0.00702 2.09355 R12 2.85432 0.00029 -0.00107 0.00210 0.00084 2.85516 R13 2.09919 0.00863 0.00008 0.01502 0.01550 2.11469 R14 2.10067 -0.00302 -0.00008 -0.00778 -0.00786 2.09281 R15 2.06103 0.00307 -0.00020 0.00735 0.00715 2.06818 R16 4.15740 0.02876 0.00000 0.00000 0.00000 4.15740 R17 3.80733 0.00886 -0.02398 0.10474 0.08091 3.88824 R18 3.96585 0.00764 -0.02165 0.10674 0.08562 4.05148 R19 3.46969 0.00850 -0.00899 0.07448 0.06611 3.53580 R20 3.50061 0.00795 -0.00787 0.07478 0.06753 3.56815 R21 2.64707 -0.03194 -0.00555 -0.05724 -0.06342 2.58365 R22 2.71026 -0.01890 -0.00312 -0.03775 -0.04107 2.66919 R23 2.04457 -0.00431 -0.00134 -0.01888 -0.02017 2.02440 R24 2.04997 -0.00504 -0.00158 -0.02038 -0.02178 2.02819 R25 2.71293 -0.01961 -0.00332 -0.03801 -0.04133 2.67160 R26 2.77083 -0.01072 -0.00068 -0.02199 -0.02252 2.74830 R27 2.24083 -0.02030 -0.00852 -0.06863 -0.07610 2.16473 R28 2.76662 -0.00961 -0.00041 -0.01795 -0.01798 2.74864 R29 2.07304 -0.00365 0.00007 -0.00911 -0.00905 2.06400 A1 2.05309 0.00602 0.00321 0.01497 0.01729 2.07037 A2 2.02660 0.00186 0.00091 0.00903 0.00968 2.03628 A3 2.17136 -0.00861 -0.00184 -0.04163 -0.04290 2.12845 A4 2.05190 0.00610 0.00322 0.01619 0.01843 2.07032 A5 2.03445 0.00147 0.00048 0.00530 0.00543 2.03988 A6 2.16977 -0.00823 -0.00178 -0.03735 -0.03857 2.13120 A7 2.24600 -0.01079 -0.00478 -0.04533 -0.05162 2.19438 A8 2.07247 0.00467 0.00291 0.01402 0.01667 2.08914 A9 1.95694 0.00607 0.00242 0.02220 0.02429 1.98123 A10 1.96898 0.00380 0.00274 0.00972 0.01146 1.98044 A11 1.85618 0.00128 0.00189 0.00939 0.01124 1.86743 A12 1.93264 -0.00339 -0.00214 -0.01506 -0.01677 1.91587 A13 1.90395 -0.00472 -0.00001 -0.00627 -0.00552 1.89843 A14 1.95380 0.00032 -0.00266 -0.00264 -0.00529 1.94851 A15 1.84088 0.00261 0.00020 0.00535 0.00550 1.84638 A16 1.97174 0.00316 0.00258 0.00699 0.00875 1.98048 A17 1.89625 -0.00515 0.00042 -0.00345 -0.00242 1.89383 A18 1.95829 0.00033 -0.00290 -0.00558 -0.00844 1.94984 A19 1.85574 0.00244 0.00191 0.01556 0.01744 1.87318 A20 1.93227 -0.00338 -0.00210 -0.01600 -0.01800 1.91427 A21 1.84148 0.00260 0.00015 0.00382 0.00404 1.84553 A22 2.23629 -0.00898 -0.00425 -0.04042 -0.04638 2.18991 A23 2.07572 0.00392 0.00274 0.01100 0.01321 2.08893 A24 1.96220 0.00500 0.00215 0.01812 0.01958 1.98178 A25 1.71488 -0.00379 -0.00462 -0.02411 -0.02941 1.68547 A26 1.67267 -0.00358 -0.00463 -0.02280 -0.02824 1.64443 A27 1.85580 0.00063 -0.00234 -0.01089 -0.01321 1.84259 A28 1.85371 0.00158 -0.00086 -0.00412 -0.00531 1.84839 A29 1.90149 0.00548 0.00157 0.01377 0.01568 1.91718 A30 2.32349 0.00240 0.00331 0.00200 0.00445 2.32794 A31 2.04093 -0.00759 -0.00364 -0.02388 -0.02682 2.01411 A32 2.33385 0.00328 0.00278 0.00074 0.00250 2.33635 A33 1.91314 0.00272 0.00107 0.00108 0.00237 1.91551 A34 2.01254 -0.00550 -0.00216 -0.01169 -0.01269 1.99985 A35 1.86223 0.00353 0.00151 0.01987 0.02128 1.88351 A36 1.85945 -0.00445 -0.00011 -0.00742 -0.00777 1.85168 A37 1.86457 0.00162 0.00142 0.00641 0.00773 1.87229 A38 1.84380 0.00523 0.00246 0.03230 0.03467 1.87848 A39 2.14359 -0.00672 -0.00572 -0.04991 -0.05556 2.08802 A40 1.87354 0.00058 0.00093 0.00230 0.00352 1.87705 A41 1.86365 -0.00314 -0.00035 -0.01142 -0.01148 1.85216 A42 2.00426 -0.00184 -0.00203 -0.03412 -0.03725 1.96700 A43 1.95353 -0.00234 -0.00332 -0.03352 -0.03830 1.91523 A44 1.26376 -0.00385 0.01035 -0.03724 -0.02772 1.23604 A45 2.06816 0.00601 -0.00715 0.03220 0.02557 2.09373 A46 2.04373 0.00592 -0.00704 0.03204 0.02557 2.06930 A47 1.85540 -0.00142 0.00006 -0.00472 -0.00451 1.85089 D1 -0.00822 0.00005 0.00044 -0.00261 -0.00215 -0.01037 D2 2.89648 -0.00400 0.01267 -0.07611 -0.06502 2.83146 D3 -2.89236 0.00432 -0.01285 0.07299 0.06180 -2.83056 D4 0.01234 0.00026 -0.00062 -0.00051 -0.00107 0.01127 D5 0.23304 0.00134 -0.01221 0.10999 0.09756 0.33059 D6 -3.06389 0.00135 -0.00405 0.01489 0.01108 -3.05281 D7 3.09384 -0.00137 0.00247 0.03668 0.03918 3.13303 D8 -0.20308 -0.00136 0.01063 -0.05842 -0.04730 -0.25038 D9 0.77335 0.00430 -0.00279 0.04079 0.03872 0.81208 D10 -2.09130 0.00633 -0.01740 0.11207 0.09470 -1.99660 D11 -0.21804 -0.00138 0.01144 -0.10608 -0.09413 -0.31216 D12 3.06867 -0.00157 0.00379 -0.02382 -0.02024 3.04843 D13 -3.10266 0.00136 -0.00197 -0.03348 -0.03489 -3.13755 D14 0.18405 0.00117 -0.00963 0.04878 0.03899 0.22304 D15 -0.74535 -0.00471 0.00393 -0.03805 -0.03472 -0.78007 D16 2.14160 -0.00679 0.01736 -0.10846 -0.09110 2.05051 D17 0.21031 0.00108 -0.01109 0.10217 0.08999 0.30030 D18 2.29682 -0.00170 -0.00811 0.10616 0.09737 2.39419 D19 -1.99492 0.00041 -0.00792 0.11018 0.10161 -1.89331 D20 -3.06858 0.00128 -0.00382 0.02421 0.02000 -3.04858 D21 -0.98208 -0.00150 -0.00084 0.02820 0.02738 -0.95469 D22 1.00938 0.00060 -0.00065 0.03222 0.03162 1.04099 D23 0.00572 -0.00032 -0.00028 -0.00016 -0.00062 0.00511 D24 2.06047 0.00125 0.00409 0.02114 0.02494 2.08541 D25 -2.19350 0.00142 0.00287 0.02045 0.02354 -2.16996 D26 -2.05296 -0.00113 -0.00444 -0.01370 -0.01811 -2.07107 D27 0.00179 0.00044 -0.00008 0.00759 0.00744 0.00923 D28 2.03100 0.00061 -0.00129 0.00690 0.00605 2.03705 D29 2.19958 -0.00159 -0.00316 -0.01482 -0.01837 2.18122 D30 -2.02885 -0.00003 0.00121 0.00648 0.00719 -2.02167 D31 0.00036 0.00014 -0.00001 0.00578 0.00579 0.00615 D32 -0.50073 -0.00535 -0.00417 -0.02579 -0.02981 -0.53055 D33 1.62763 -0.00270 0.00032 -0.01212 -0.01249 1.61515 D34 -2.55406 -0.00331 -0.00270 -0.01551 -0.01854 -2.57260 D35 -0.22333 -0.00078 0.01173 -0.10324 -0.09054 -0.31387 D36 3.06527 -0.00080 0.00398 -0.01311 -0.00862 3.05664 D37 -2.30168 0.00216 0.00830 -0.11308 -0.10428 -2.40596 D38 0.98692 0.00213 0.00055 -0.02294 -0.02236 0.96456 D39 1.98976 -0.00058 0.00815 -0.11822 -0.10949 1.88027 D40 -1.00483 -0.00060 0.00039 -0.02808 -0.02757 -1.03240 D41 -1.69750 0.00290 -0.00123 0.01781 0.01755 -1.67995 D42 0.42961 0.00523 0.00331 0.03325 0.03696 0.46657 D43 2.48259 0.00375 0.00188 0.02406 0.02650 2.50910 D44 -0.87169 -0.00286 0.00001 -0.02836 -0.02812 -0.89981 D45 1.07984 0.00141 -0.00286 -0.01273 -0.01497 1.06487 D46 0.86951 0.00310 0.00003 0.02949 0.02943 0.89894 D47 -1.11280 -0.00135 0.00329 0.01268 0.01554 -1.09725 D48 -0.66230 -0.00425 -0.00261 0.03267 0.02930 -0.63300 D49 0.73086 0.00144 0.00102 -0.06644 -0.06447 0.66639 D50 2.90780 0.00140 0.01219 -0.05589 -0.04348 2.86432 D51 0.01676 -0.00043 -0.00088 -0.00275 -0.00366 0.01310 D52 -0.02264 0.00043 0.00117 -0.00430 -0.00307 -0.02571 D53 -2.91368 -0.00140 -0.01190 0.04884 0.03676 -2.87693 D54 0.13046 0.00247 -0.00677 0.02235 0.01585 0.14631 D55 3.09962 0.00432 0.00252 -0.01712 -0.01335 3.08627 D56 -0.84763 -0.00611 -0.00025 -0.08045 -0.08068 -0.92831 D57 2.51818 -0.00845 -0.01214 -0.02941 -0.04272 2.47546 D58 0.82501 0.00650 -0.00109 0.09731 0.09607 0.92108 D59 -2.57790 0.00937 0.01268 0.04336 0.05655 -2.52136 D60 -0.15694 -0.00173 0.00818 -0.01790 -0.00995 -0.16689 D61 -3.09899 -0.00434 -0.00248 0.02284 0.01951 -3.07948 D62 1.73991 0.00312 0.01517 0.01117 0.02647 1.76638 D63 -0.22363 -0.00240 0.01171 -0.03102 -0.01925 -0.24288 D64 -2.22210 -0.00173 0.01002 -0.03316 -0.02319 -2.24529 D65 -1.69494 0.00033 -0.00342 0.00067 -0.00312 -1.69806 D66 -0.23289 0.00125 0.00266 -0.01460 -0.01261 -0.24550 D67 0.27933 -0.00083 -0.00170 0.01528 0.01415 0.29348 D68 1.74138 0.00008 0.00438 0.00000 0.00465 1.74603 D69 2.43127 -0.00012 -0.00243 0.01153 0.00908 2.44035 D70 -2.38987 0.00080 0.00365 -0.00375 -0.00042 -2.39028 D71 0.23224 0.00232 -0.01215 0.03017 0.01808 0.25032 D72 -1.74397 -0.00207 -0.01495 -0.00338 -0.01840 -1.76237 D73 2.22461 0.00233 -0.01012 0.03506 0.02486 2.24947 Item Value Threshold Converged? Maximum Force 0.030161 0.000450 NO RMS Force 0.005525 0.000300 NO Maximum Displacement 0.153578 0.001800 NO RMS Displacement 0.042117 0.001200 NO Predicted change in Energy=-1.189347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.188029 0.542483 0.415653 2 6 0 -3.188728 1.992558 0.406535 3 6 0 -2.037302 2.638354 0.120721 4 6 0 -0.654323 2.038305 0.173424 5 6 0 -0.653752 0.496259 0.180331 6 6 0 -2.038202 -0.106325 0.125862 7 1 0 -4.163275 0.050360 0.349252 8 1 0 -4.162162 2.485822 0.345118 9 1 0 -2.036929 3.728477 0.022588 10 1 0 -0.107993 2.394759 -0.736647 11 1 0 -0.098266 0.137185 -0.722313 12 1 0 -2.037147 -1.197809 0.045578 13 1 0 -0.104470 0.090564 1.052214 14 1 0 -0.099511 2.450968 1.039013 15 6 0 -2.193212 1.887061 -1.997480 16 6 0 -2.187002 0.520008 -1.977840 17 6 0 -4.365738 1.190529 -2.211824 18 8 0 -3.498521 2.356898 -2.263006 19 1 0 -1.419168 2.625687 -2.051327 20 1 0 -1.412360 -0.221017 -2.030015 21 1 0 -4.897904 1.191297 -1.197413 22 8 0 -3.486417 0.032440 -2.247083 23 1 0 -4.955517 1.184292 -3.131100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450103 0.000000 3 C 2.409114 1.350750 0.000000 4 C 2.952257 2.545515 1.508466 0.000000 5 C 2.545598 2.952318 2.550752 1.542062 0.000000 6 C 1.351677 2.409936 2.744683 2.552806 1.510886 7 H 1.094394 2.173742 3.357037 4.036779 3.541766 8 H 2.174966 1.093003 2.142113 3.540436 4.036639 9 H 3.410292 2.118366 1.094532 2.188843 3.519275 10 H 3.774300 3.310522 2.125241 1.119717 2.177844 11 H 3.317509 3.777256 3.275121 2.173891 1.119047 12 H 2.118986 3.410992 3.836899 3.521503 2.191302 13 H 3.180845 3.680643 3.330879 2.206423 1.107465 14 H 3.683725 3.186445 2.152535 1.107858 2.205766 15 C 2.936114 2.604126 2.252892 2.665311 3.007845 16 C 2.594488 2.976088 2.985592 3.046682 2.647475 17 C 2.951372 2.980672 3.599802 4.492520 4.470263 18 O 3.250188 2.712041 2.810077 3.758612 4.186238 19 H 3.681657 3.094072 2.258327 2.424773 3.178148 20 H 3.117246 3.740611 3.632110 3.245659 2.444504 21 H 2.438569 2.477085 3.466193 4.539229 4.515981 22 O 2.727516 3.312456 3.807521 4.231207 3.759183 23 H 4.014398 4.036049 4.604846 5.490855 5.472124 6 7 8 9 10 6 C 0.000000 7 H 2.142519 0.000000 8 H 3.358348 2.435466 0.000000 9 H 3.836192 4.261056 2.482908 0.000000 10 H 3.274912 4.808397 4.196998 2.464961 0.000000 11 H 2.131209 4.204769 4.813602 4.148575 2.257640 12 H 1.094434 2.484062 4.263162 4.926340 4.152115 13 H 2.153187 4.119426 4.764673 4.246050 2.917079 14 H 3.336482 4.769996 4.121631 2.533523 1.776570 15 C 2.916539 3.572361 3.118180 2.737866 2.489095 16 C 2.200000 3.088945 3.627922 3.783981 3.062275 17 C 3.544577 2.810709 2.873531 4.105744 4.664194 18 O 3.729168 3.547662 2.694319 3.039971 3.718452 19 H 3.547850 4.463766 3.645069 2.428765 1.871067 20 H 2.247808 3.647203 4.530966 4.494638 3.196319 21 H 3.407752 2.057568 2.143948 4.013835 4.960229 22 O 2.783425 2.683172 3.632523 4.573086 4.390411 23 H 4.558971 3.745169 3.795719 4.993674 5.540497 11 12 13 14 15 11 H 0.000000 12 H 2.476111 0.000000 13 H 1.775150 2.531494 0.000000 14 H 2.907896 4.249108 2.360446 0.000000 15 C 3.012793 3.703359 4.109851 3.731202 0.000000 16 C 2.466926 2.658491 3.701701 4.145796 1.367208 17 C 4.641066 4.027699 5.479258 5.509749 2.291499 18 O 4.343110 4.483427 5.257998 4.739773 1.412474 19 H 3.115077 4.404320 4.217493 3.364851 1.071266 20 H 1.888183 2.377513 3.362706 4.275746 2.248285 21 H 4.936943 3.928968 5.408276 5.441778 2.905091 22 O 3.716916 2.978287 4.725072 5.302720 2.274709 23 H 5.521917 4.927734 6.498385 6.524959 3.067459 16 17 18 19 20 16 C 0.000000 17 C 2.291558 0.000000 18 O 2.274988 1.454339 0.000000 19 H 2.242510 3.281419 2.107312 0.000000 20 H 1.073271 3.278408 3.324456 2.846792 0.000000 21 H 2.899774 1.145527 2.110068 3.858529 3.851867 22 O 1.413752 1.454516 2.324544 3.322163 2.100732 23 H 3.071799 1.092220 2.061899 3.968537 3.967523 21 22 23 21 H 0.000000 22 O 2.106431 0.000000 23 H 1.934558 2.065551 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345883 0.650895 1.443125 2 6 0 -0.388786 -0.797319 1.382851 3 6 0 -1.058699 -1.383048 0.366650 4 6 0 -2.085867 -0.714205 -0.512580 5 6 0 -2.038216 0.825866 -0.450407 6 6 0 -0.967615 1.358047 0.473374 7 1 0 0.429679 1.093451 2.075855 8 1 0 0.348335 -1.338817 1.981255 9 1 0 -1.029463 -2.471361 0.253873 10 1 0 -1.878149 -1.038983 -1.563835 11 1 0 -1.817769 1.216130 -1.475767 12 1 0 -0.876373 2.448508 0.454556 13 1 0 -3.019822 1.255251 -0.170127 14 1 0 -3.095238 -1.101825 -0.271184 15 6 0 0.523257 -0.632076 -1.050735 16 6 0 0.552124 0.733459 -0.989597 17 6 0 2.282498 -0.045185 0.295221 18 8 0 1.642956 -1.166100 -0.375327 19 1 0 -0.031666 -1.330487 -1.643943 20 1 0 0.046260 1.512827 -1.526811 21 1 0 1.981154 -0.076875 1.399947 22 8 0 1.702804 1.155925 -0.285217 23 1 0 3.340096 -0.065019 0.023121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9550185 1.1493607 1.0450366 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4072905371 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.008555 0.008688 0.002348 Ang= -1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.572654245735E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0002 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 -0.004279651 0.006354365 0.001546562 2 6 -0.003030434 -0.006346633 0.001883899 3 6 0.004827803 0.015473292 0.026217302 4 6 0.000452542 -0.001062756 0.000969573 5 6 0.000408033 0.001200459 0.001014233 6 6 0.006110290 -0.014704413 0.028454601 7 1 0.003704369 -0.001913129 0.008511715 8 1 0.003302290 0.001980323 0.007687328 9 1 -0.000083233 -0.000456128 -0.002150272 10 1 0.003375353 -0.000259447 0.005518688 11 1 0.003284182 -0.000152336 0.005545389 12 1 -0.000055878 0.000131495 -0.001906887 13 1 -0.001561838 0.002271175 0.000845212 14 1 -0.001587223 -0.002206970 0.000686097 15 6 -0.003521818 -0.008068084 -0.028554602 16 6 -0.003909376 0.006970619 -0.029692853 17 6 -0.005242308 -0.000387160 0.008758445 18 8 0.002675663 0.002008580 -0.000319697 19 1 -0.003590506 0.002321801 -0.006849023 20 1 -0.003308063 -0.001399439 -0.006847681 21 1 0.003867628 0.000153419 -0.022113340 22 8 0.001538857 -0.001630073 -0.000308743 23 1 -0.003376681 -0.000278960 0.001104051 ------------------------------------------------------------------- Cartesian Forces: Max 0.029692853 RMS 0.008516844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025148413 RMS 0.003809013 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.26D-02 DEPred=-1.19D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 8.4853D-01 1.4189D+00 Trust test= 1.06D+00 RLast= 4.73D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00745 0.01174 0.01553 0.01616 0.01623 Eigenvalues --- 0.01664 0.01765 0.01945 0.02295 0.02436 Eigenvalues --- 0.02465 0.03348 0.03425 0.03686 0.03745 Eigenvalues --- 0.04514 0.04826 0.05097 0.05446 0.06038 Eigenvalues --- 0.06071 0.06214 0.07045 0.07411 0.07879 Eigenvalues --- 0.09138 0.09356 0.09644 0.10838 0.13776 Eigenvalues --- 0.13963 0.15410 0.15657 0.16191 0.16534 Eigenvalues --- 0.19629 0.19857 0.21418 0.26384 0.26957 Eigenvalues --- 0.26981 0.29626 0.29726 0.30733 0.31205 Eigenvalues --- 0.31694 0.32492 0.32510 0.33691 0.33964 Eigenvalues --- 0.34185 0.34892 0.34968 0.34992 0.35343 Eigenvalues --- 0.36519 0.40563 0.44532 0.51543 0.52475 Eigenvalues --- 0.572251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.00255487D-03 EMin= 7.45152850D-03 Quartic linear search produced a step of 0.40839. Iteration 1 RMS(Cart)= 0.03672048 RMS(Int)= 0.00134642 Iteration 2 RMS(Cart)= 0.00143696 RMS(Int)= 0.00070008 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00070008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070008 Iteration 1 RMS(Cart)= 0.00009338 RMS(Int)= 0.00005237 Iteration 2 RMS(Cart)= 0.00002597 RMS(Int)= 0.00005736 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00006037 Iteration 4 RMS(Cart)= 0.00000240 RMS(Int)= 0.00006137 Iteration 5 RMS(Cart)= 0.00000082 RMS(Int)= 0.00006169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74030 -0.00263 0.00479 -0.01219 -0.00872 2.73158 R2 2.55430 0.00373 -0.00558 0.01164 0.00586 2.56016 R3 2.06811 -0.00261 -0.01460 -0.00347 -0.01877 2.04934 R4 2.55255 0.00307 -0.00353 0.00869 0.00502 2.55757 R5 2.06548 -0.00239 -0.01338 -0.00277 -0.01666 2.04882 R6 2.85059 -0.00111 0.00283 -0.00467 -0.00176 2.84883 R7 2.06836 -0.00026 0.00400 -0.00171 0.00230 2.07066 R8 4.25735 0.02385 0.00000 0.00000 0.00000 4.25735 R9 2.91407 -0.00065 0.01056 -0.01017 0.00109 2.91516 R10 2.11596 0.00305 0.00353 -0.00479 -0.00079 2.11517 R11 2.09355 -0.00108 -0.00287 -0.00376 -0.00663 2.08692 R12 2.85516 -0.00155 0.00034 -0.00433 -0.00402 2.85114 R13 2.11469 0.00310 0.00633 -0.00703 -0.00023 2.11446 R14 2.09281 -0.00094 -0.00321 -0.00312 -0.00633 2.08647 R15 2.06818 0.00001 0.00292 -0.00037 0.00255 2.07073 R16 4.15740 0.02515 0.00000 0.00000 0.00000 4.15740 R17 3.88824 0.00921 0.03304 0.15145 0.18538 4.07362 R18 4.05148 0.00812 0.03497 0.13961 0.17588 4.22735 R19 3.53580 0.01041 0.02700 0.15659 0.18417 3.71998 R20 3.56815 0.01028 0.02758 0.15330 0.18132 3.74947 R21 2.58365 0.00197 -0.02590 0.01990 -0.00668 2.57697 R22 2.66919 -0.00145 -0.01677 0.00342 -0.01356 2.65563 R23 2.02440 0.00206 -0.00824 0.00695 -0.00137 2.02303 R24 2.02819 0.00180 -0.00890 0.00653 -0.00265 2.02553 R25 2.67160 -0.00090 -0.01688 0.00523 -0.01160 2.66001 R26 2.74830 0.00266 -0.00920 0.01195 0.00269 2.75099 R27 2.16473 -0.00635 -0.03108 -0.03563 -0.06578 2.09895 R28 2.74864 0.00168 -0.00734 0.00772 0.00052 2.74916 R29 2.06400 0.00090 -0.00369 0.00419 0.00049 2.06449 A1 2.07037 0.00147 0.00706 -0.00044 0.00546 2.07584 A2 2.03628 0.00025 0.00395 0.00325 0.00563 2.04191 A3 2.12845 -0.00187 -0.01752 0.00471 -0.01086 2.11759 A4 2.07032 0.00174 0.00753 -0.00002 0.00620 2.07652 A5 2.03988 0.00015 0.00222 0.00443 0.00504 2.04492 A6 2.13120 -0.00202 -0.01575 0.00097 -0.01267 2.11854 A7 2.19438 -0.00324 -0.02108 -0.01360 -0.03714 2.15724 A8 2.08914 0.00181 0.00681 0.00674 0.01371 2.10284 A9 1.98123 0.00171 0.00992 0.00342 0.01356 1.99479 A10 1.98044 0.00177 0.00468 0.00157 0.00476 1.98520 A11 1.86743 -0.00034 0.00459 -0.00686 -0.00219 1.86523 A12 1.91587 -0.00071 -0.00685 -0.00266 -0.00897 1.90690 A13 1.89843 -0.00094 -0.00226 0.00888 0.00746 1.90589 A14 1.94851 -0.00132 -0.00216 -0.01271 -0.01478 1.93373 A15 1.84638 0.00158 0.00225 0.01311 0.01527 1.86164 A16 1.98048 0.00186 0.00357 0.00231 0.00433 1.98481 A17 1.89383 -0.00124 -0.00099 0.00768 0.00789 1.90172 A18 1.94984 -0.00119 -0.00345 -0.01079 -0.01422 1.93562 A19 1.87318 -0.00029 0.00712 -0.01195 -0.00499 1.86820 A20 1.91427 -0.00089 -0.00735 -0.00069 -0.00745 1.90682 A21 1.84553 0.00178 0.00165 0.01443 0.01591 1.86144 A22 2.18991 -0.00318 -0.01894 -0.01524 -0.03680 2.15311 A23 2.08893 0.00180 0.00539 0.00702 0.01228 2.10120 A24 1.98178 0.00169 0.00800 0.00398 0.01190 1.99369 A25 1.68547 -0.00085 -0.01201 -0.01894 -0.03237 1.65310 A26 1.64443 -0.00068 -0.01153 -0.01656 -0.02963 1.61480 A27 1.84259 0.00487 -0.00540 -0.00922 -0.01455 1.82804 A28 1.84839 0.00452 -0.00217 -0.01533 -0.01800 1.83039 A29 1.91718 0.00024 0.00641 -0.00185 0.00484 1.92202 A30 2.32794 0.00030 0.00182 -0.00436 -0.00369 2.32426 A31 2.01411 0.00019 -0.01095 0.00210 -0.00857 2.00554 A32 2.33635 -0.00014 0.00102 -0.00729 -0.00798 2.32837 A33 1.91551 0.00060 0.00097 0.00093 0.00189 1.91740 A34 1.99985 0.00035 -0.00518 -0.00197 -0.00666 1.99320 A35 1.88351 0.00074 0.00869 -0.00495 0.00389 1.88740 A36 1.85168 -0.00012 -0.00317 0.00296 -0.00052 1.85116 A37 1.87229 0.00071 0.00316 0.01816 0.02106 1.89335 A38 1.87848 0.00069 0.01416 -0.01205 0.00206 1.88053 A39 2.08802 -0.00236 -0.02269 -0.01748 -0.04006 2.04797 A40 1.87705 0.00053 0.00144 0.01551 0.01691 1.89397 A41 1.85216 -0.00048 -0.00469 0.00041 -0.00434 1.84783 A42 1.96700 -0.00270 -0.01521 -0.01683 -0.03318 1.93382 A43 1.91523 -0.00180 -0.01564 -0.00377 -0.02128 1.89395 A44 1.23604 -0.00438 -0.01132 -0.05231 -0.06268 1.17336 A45 2.09373 0.00552 0.01044 0.01912 0.02945 2.12318 A46 2.06930 0.00539 0.01044 0.02183 0.03208 2.10138 A47 1.85089 -0.00067 -0.00184 -0.00125 -0.00320 1.84769 D1 -0.01037 0.00011 -0.00088 0.00653 0.00568 -0.00469 D2 2.83146 -0.00074 -0.02655 0.02548 -0.00156 2.82990 D3 -2.83056 0.00097 0.02524 -0.01867 0.00701 -2.82355 D4 0.01127 0.00012 -0.00044 0.00028 -0.00023 0.01104 D5 0.33059 -0.00130 0.03984 0.04557 0.08506 0.41565 D6 -3.05281 0.00066 0.00452 0.02387 0.02853 -3.02428 D7 3.13303 -0.00175 0.01600 0.07181 0.08701 -3.06315 D8 -0.25038 0.00021 -0.01932 0.05011 0.03048 -0.21990 D9 0.81208 0.00317 0.01582 0.04452 0.06015 0.87223 D10 -1.99660 0.00338 0.03868 0.01944 0.05819 -1.93841 D11 -0.31216 0.00113 -0.03844 -0.05234 -0.09022 -0.40238 D12 3.04843 -0.00076 -0.00827 -0.03269 -0.04113 3.00729 D13 -3.13755 0.00159 -0.01425 -0.07294 -0.08603 3.05961 D14 0.22304 -0.00030 0.01592 -0.05329 -0.03695 0.18610 D15 -0.78007 -0.00343 -0.01418 -0.04614 -0.06007 -0.84015 D16 2.05051 -0.00360 -0.03720 -0.02663 -0.06392 1.98659 D17 0.30030 -0.00114 0.03675 0.04346 0.07921 0.37952 D18 2.39419 -0.00148 0.03977 0.05082 0.08993 2.48412 D19 -1.89331 -0.00017 0.04150 0.06123 0.10220 -1.79111 D20 -3.04858 0.00070 0.00817 0.02539 0.03336 -3.01522 D21 -0.95469 0.00036 0.01118 0.03275 0.04408 -0.91061 D22 1.04099 0.00167 0.01291 0.04316 0.05635 1.09734 D23 0.00511 0.00002 -0.00025 0.00672 0.00646 0.01156 D24 2.08541 -0.00003 0.01019 -0.00160 0.00835 2.09376 D25 -2.16996 0.00071 0.00962 0.01450 0.02433 -2.14562 D26 -2.07107 -0.00002 -0.00740 0.00828 0.00103 -2.07004 D27 0.00923 -0.00007 0.00304 -0.00003 0.00293 0.01216 D28 2.03705 0.00067 0.00247 0.01606 0.01891 2.05596 D29 2.18122 -0.00060 -0.00750 -0.00582 -0.01354 2.16767 D30 -2.02167 -0.00065 0.00294 -0.01414 -0.01165 -2.03331 D31 0.00615 0.00008 0.00236 0.00196 0.00433 0.01048 D32 -0.53055 -0.00148 -0.01218 0.00067 -0.01095 -0.54150 D33 1.61515 -0.00009 -0.00510 0.00362 -0.00213 1.61302 D34 -2.57260 -0.00126 -0.00757 0.00058 -0.00704 -2.57965 D35 -0.31387 0.00122 -0.03698 -0.05043 -0.08650 -0.40037 D36 3.05664 -0.00070 -0.00352 -0.03046 -0.03367 3.02297 D37 -2.40596 0.00183 -0.04259 -0.05330 -0.09559 -2.50156 D38 0.96456 -0.00009 -0.00913 -0.03333 -0.04277 0.92179 D39 1.88027 0.00034 -0.04472 -0.06353 -0.10787 1.77239 D40 -1.03240 -0.00158 -0.01126 -0.04356 -0.05505 -1.08745 D41 -1.67995 0.00087 0.00717 0.01729 0.02500 -1.65495 D42 0.46657 0.00221 0.01509 0.01742 0.03187 0.49844 D43 2.50910 0.00193 0.01082 0.01807 0.02875 2.53785 D44 -0.89981 -0.00195 -0.01149 -0.02993 -0.04056 -0.94038 D45 1.06487 0.00146 -0.00611 -0.03227 -0.03821 1.02666 D46 0.89894 0.00200 0.01202 0.03001 0.04123 0.94017 D47 -1.09725 -0.00167 0.00635 0.03406 0.04033 -1.05692 D48 -0.63300 -0.00065 0.01197 0.02888 0.04069 -0.59231 D49 0.66639 0.00047 -0.02633 -0.04018 -0.06597 0.60042 D50 2.86432 0.00379 -0.01776 -0.03272 -0.04965 2.81467 D51 0.01310 0.00004 -0.00149 0.00485 0.00347 0.01657 D52 -0.02571 0.00002 -0.00125 -0.01188 -0.01302 -0.03873 D53 -2.87693 -0.00374 0.01501 0.02569 0.04009 -2.83683 D54 0.14631 0.00085 0.00647 -0.00670 -0.00011 0.14620 D55 3.08627 0.00389 -0.00545 -0.02432 -0.02906 3.05720 D56 -0.92831 -0.00174 -0.03295 -0.02456 -0.05714 -0.98545 D57 2.47546 -0.00568 -0.01745 -0.00234 -0.02067 2.45480 D58 0.92108 0.00228 0.03924 0.04882 0.08795 1.00903 D59 -2.52136 0.00620 0.02309 0.01019 0.03413 -2.48722 D60 -0.16689 -0.00094 -0.00406 -0.00107 -0.00540 -0.17229 D61 -3.07948 -0.00380 0.00797 0.02966 0.03717 -3.04231 D62 1.76638 -0.00030 0.01081 -0.00954 0.00117 1.76756 D63 -0.24288 -0.00139 -0.00786 0.00520 -0.00278 -0.24565 D64 -2.24529 -0.00226 -0.00947 -0.02233 -0.03199 -2.27728 D65 -1.69806 -0.00027 -0.00127 0.02084 0.01891 -1.67915 D66 -0.24550 -0.00032 -0.00515 -0.02412 -0.02914 -0.27464 D67 0.29348 0.00030 0.00578 0.01586 0.02126 0.31474 D68 1.74603 0.00026 0.00190 -0.02910 -0.02678 1.71925 D69 2.44035 -0.00013 0.00371 0.01341 0.01662 2.45697 D70 -2.39028 -0.00017 -0.00017 -0.03154 -0.03142 -2.42171 D71 0.25032 0.00135 0.00738 -0.00272 0.00488 0.25520 D72 -1.76237 0.00023 -0.00751 0.00718 -0.00031 -1.76268 D73 2.24947 0.00235 0.01015 0.02667 0.03694 2.28641 Item Value Threshold Converged? Maximum Force 0.012237 0.000450 NO RMS Force 0.001887 0.000300 NO Maximum Displacement 0.154289 0.001800 NO RMS Displacement 0.037194 0.001200 NO Predicted change in Energy=-5.605404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.166575 0.542846 0.446516 2 6 0 -3.166762 1.988319 0.439679 3 6 0 -2.034360 2.642469 0.091170 4 6 0 -0.657379 2.036514 0.188167 5 6 0 -0.657105 0.493930 0.201186 6 6 0 -2.034062 -0.114160 0.098412 7 1 0 -4.132604 0.050412 0.427581 8 1 0 -4.131363 2.483134 0.426765 9 1 0 -2.039863 3.729768 -0.044524 10 1 0 -0.080423 2.397217 -0.700567 11 1 0 -0.068641 0.123072 -0.675267 12 1 0 -2.037142 -1.204434 -0.011262 13 1 0 -0.155130 0.107711 1.105576 14 1 0 -0.145649 2.436220 1.081451 15 6 0 -2.202854 1.889875 -2.025604 16 6 0 -2.194286 0.526464 -2.000143 17 6 0 -4.367731 1.192141 -2.224672 18 8 0 -3.501337 2.360450 -2.285163 19 1 0 -1.430368 2.625630 -2.114983 20 1 0 -1.418122 -0.207060 -2.091847 21 1 0 -4.881389 1.193149 -1.239863 22 8 0 -3.486695 0.035145 -2.264080 23 1 0 -4.996087 1.180340 -3.118286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445490 0.000000 3 C 2.411763 1.353405 0.000000 4 C 2.931527 2.522416 1.507536 0.000000 5 C 2.521909 2.930607 2.554438 1.542638 0.000000 6 C 1.354776 2.412445 2.756639 2.555134 1.508757 7 H 1.084464 2.165291 3.351800 4.009876 3.510992 8 H 2.167008 1.084187 2.129656 3.510692 4.009774 9 H 3.415710 2.130023 1.095747 2.198298 3.527470 10 H 3.778734 3.315546 2.122467 1.119301 2.183626 11 H 3.321416 3.784258 3.286159 2.180227 1.118926 12 H 2.130298 3.416587 3.848268 3.528068 2.198654 13 H 3.113279 3.612483 3.314442 2.194122 1.104113 14 H 3.621326 3.120835 2.142527 1.104350 2.192930 15 C 2.975672 2.648854 2.252891 2.703845 3.049032 16 C 2.632822 3.005904 2.979370 3.070999 2.685113 17 C 2.999934 3.029025 3.593215 4.505715 4.487876 18 O 3.298153 2.770412 2.806869 3.782908 4.213725 19 H 3.730105 3.153970 2.287400 2.499814 3.241407 20 H 3.172181 3.779690 3.642132 3.287981 2.515657 21 H 2.491456 2.528458 3.460889 4.537928 4.517755 22 O 2.776251 3.350755 3.801923 4.245471 3.780820 23 H 4.057255 4.081467 4.605459 5.521779 5.506071 6 7 8 9 10 6 C 0.000000 7 H 2.130567 0.000000 8 H 3.354463 2.432723 0.000000 9 H 3.846589 4.259122 2.480037 0.000000 10 H 3.280562 4.816678 4.205755 2.458757 0.000000 11 H 2.125497 4.211574 4.825979 4.158342 2.274316 12 H 1.095781 2.481569 4.263307 4.934316 4.156415 13 H 2.143360 4.035253 4.681223 4.241962 2.917117 14 H 3.322184 4.692061 4.039397 2.555217 1.783638 15 C 2.925080 3.622938 3.175722 2.708588 2.553005 16 C 2.200001 3.142857 3.670245 3.756255 3.107577 17 C 3.542478 2.897115 2.958487 4.075729 4.707028 18 O 3.736043 3.618529 2.786850 3.005229 3.770272 19 H 3.573516 4.516466 3.711625 2.424336 1.968526 20 H 2.277113 3.712441 4.576267 4.480704 3.241506 21 H 3.406950 2.155666 2.237017 3.992185 4.978945 22 O 2.777373 2.768117 3.694441 4.546427 4.430197 23 H 4.560314 3.820408 3.874584 4.968587 5.611586 11 12 13 14 15 11 H 0.000000 12 H 2.465395 0.000000 13 H 1.783008 2.551671 0.000000 14 H 2.905622 4.245719 2.328653 0.000000 15 C 3.082186 3.695915 4.144101 3.766215 0.000000 16 C 2.537005 2.641278 3.738850 4.164169 1.363676 17 C 4.693159 4.009290 5.478371 5.504921 2.283233 18 O 4.402389 4.474694 5.269634 4.753995 1.405300 19 H 3.192159 4.411713 4.282306 3.450155 1.070542 20 H 1.984134 2.388885 3.452208 4.321566 2.239940 21 H 4.962498 3.917603 5.386723 5.418575 2.877041 22 O 3.770299 2.951770 4.739111 5.302860 2.268291 23 H 5.600525 4.908778 6.513555 6.537719 3.082132 16 17 18 19 20 16 C 0.000000 17 C 2.284163 0.000000 18 O 2.270049 1.455762 0.000000 19 H 2.236797 3.270325 2.094803 0.000000 20 H 1.071867 3.267354 3.311988 2.832812 0.000000 21 H 2.871065 1.110718 2.088010 3.837628 3.831538 22 O 1.407614 1.454792 2.325446 3.310790 2.089813 23 H 3.086727 1.092481 2.078708 3.976158 3.972441 21 22 23 21 H 0.000000 22 O 2.082107 0.000000 23 H 1.881965 2.078317 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411635 0.663979 1.442518 2 6 0 -0.450705 -0.780246 1.396364 3 6 0 -1.044411 -1.386712 0.342126 4 6 0 -2.084761 -0.723758 -0.524379 5 6 0 -2.047087 0.817498 -0.471052 6 6 0 -0.965841 1.367530 0.426009 7 1 0 0.312076 1.115648 2.112070 8 1 0 0.237790 -1.314902 2.041018 9 1 0 -0.979437 -2.473354 0.217031 10 1 0 -1.895083 -1.060467 -1.574848 11 1 0 -1.851969 1.212199 -1.499708 12 1 0 -0.854448 2.456676 0.380293 13 1 0 -3.023755 1.224746 -0.155879 14 1 0 -3.084648 -1.101348 -0.246455 15 6 0 0.567206 -0.642770 -1.045231 16 6 0 0.584836 0.719821 -0.993807 17 6 0 2.285294 -0.036108 0.330737 18 8 0 1.667840 -1.167257 -0.346384 19 1 0 0.050549 -1.345677 -1.665753 20 1 0 0.111811 1.485066 -1.576513 21 1 0 1.972438 -0.058110 1.396257 22 8 0 1.713374 1.156641 -0.274801 23 1 0 3.357595 -0.050954 0.122255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9489823 1.1371024 1.0355345 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.6642075925 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.004808 0.008759 -0.001395 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.123604065215E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0000 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 -0.001811968 0.004039987 -0.000837384 2 6 -0.001416504 -0.003864339 -0.001000081 3 6 0.004829815 0.012215036 0.027081026 4 6 0.000485083 -0.000237309 -0.004500805 5 6 0.000865432 0.000502861 -0.004829041 6 6 0.005091803 -0.011741994 0.029691078 7 1 -0.001082873 -0.003224590 0.007190193 8 1 -0.001208099 0.003032536 0.006517594 9 1 -0.000259349 -0.002190622 -0.001701661 10 1 0.003412821 -0.001179269 0.005954946 11 1 0.003397581 0.000916932 0.005993394 12 1 -0.000352902 0.001863778 -0.001957236 13 1 0.000020961 0.000649028 0.001512931 14 1 0.000088101 -0.000521876 0.001416182 15 6 0.001927363 -0.001672126 -0.024284421 16 6 0.001038072 0.001127076 -0.026459940 17 6 -0.003146965 -0.000406885 0.000317538 18 8 -0.002314963 0.002589179 -0.001683036 19 1 -0.002590719 0.002465284 -0.004472149 20 1 -0.002177320 -0.001898194 -0.004261974 21 1 -0.002029648 0.000460322 -0.007208577 22 8 -0.002512610 -0.002918263 -0.001616620 23 1 -0.000253114 -0.000006551 -0.000861957 ------------------------------------------------------------------- Cartesian Forces: Max 0.029691078 RMS 0.007347895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022585111 RMS 0.003315192 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.96D-03 DEPred=-5.61D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 1.4270D+00 1.6758D+00 Trust test= 1.24D+00 RLast= 5.59D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00734 0.00864 0.01561 0.01595 0.01645 Eigenvalues --- 0.01669 0.01784 0.01867 0.01979 0.02276 Eigenvalues --- 0.02573 0.03378 0.03479 0.03706 0.03800 Eigenvalues --- 0.04487 0.04918 0.05184 0.05508 0.06031 Eigenvalues --- 0.06186 0.06279 0.07018 0.07363 0.07850 Eigenvalues --- 0.09143 0.09386 0.09766 0.10868 0.13745 Eigenvalues --- 0.13749 0.15136 0.15462 0.16185 0.16695 Eigenvalues --- 0.19612 0.20817 0.21396 0.26436 0.27108 Eigenvalues --- 0.27655 0.29854 0.29976 0.30775 0.31647 Eigenvalues --- 0.32316 0.32510 0.33026 0.33665 0.33962 Eigenvalues --- 0.34363 0.34920 0.34972 0.35369 0.35441 Eigenvalues --- 0.36495 0.40538 0.45387 0.51490 0.52956 Eigenvalues --- 0.573231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.32149487D-03 EMin= 7.33889758D-03 Quartic linear search produced a step of 0.97692. Iteration 1 RMS(Cart)= 0.04945280 RMS(Int)= 0.01160745 Iteration 2 RMS(Cart)= 0.01052321 RMS(Int)= 0.00168190 Iteration 3 RMS(Cart)= 0.00003359 RMS(Int)= 0.00168161 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00168161 Iteration 1 RMS(Cart)= 0.00011217 RMS(Int)= 0.00006314 Iteration 2 RMS(Cart)= 0.00003335 RMS(Int)= 0.00006935 Iteration 3 RMS(Cart)= 0.00001085 RMS(Int)= 0.00007351 Iteration 4 RMS(Cart)= 0.00000384 RMS(Int)= 0.00007506 Iteration 5 RMS(Cart)= 0.00000143 RMS(Int)= 0.00007563 Iteration 6 RMS(Cart)= 0.00000055 RMS(Int)= 0.00007583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73158 -0.00172 -0.00852 -0.00266 -0.01576 2.71582 R2 2.56016 0.00389 0.00572 0.00795 0.01342 2.57357 R3 2.04934 0.00201 -0.01833 0.01327 -0.00655 2.04279 R4 2.55757 0.00373 0.00490 0.00848 0.01309 2.57066 R5 2.04882 0.00197 -0.01627 0.01279 -0.00465 2.04417 R6 2.84883 0.00069 -0.00172 0.00894 0.00809 2.85692 R7 2.07066 -0.00196 0.00224 -0.00718 -0.00493 2.06573 R8 4.25735 0.02118 0.00000 0.00000 0.00000 4.25735 R9 2.91516 -0.00012 0.00106 -0.00182 0.00132 2.91649 R10 2.11517 0.00106 -0.00077 -0.01057 -0.01055 2.10462 R11 2.08692 0.00100 -0.00648 0.00631 -0.00017 2.08675 R12 2.85114 0.00083 -0.00393 0.01065 0.00742 2.85856 R13 2.11446 0.00119 -0.00022 -0.00914 -0.00844 2.10602 R14 2.08647 0.00102 -0.00619 0.00594 -0.00025 2.08622 R15 2.07073 -0.00166 0.00249 -0.00660 -0.00411 2.06662 R16 4.15740 0.02259 0.00000 0.00000 0.00000 4.15740 R17 4.07362 0.00759 0.18110 0.12044 0.30371 4.37733 R18 4.22735 0.00688 0.17182 0.12169 0.29639 4.52374 R19 3.71998 0.00784 0.17992 0.07373 0.25407 3.97404 R20 3.74947 0.00791 0.17713 0.07293 0.25012 3.99959 R21 2.57697 0.00740 -0.00652 0.02348 0.01588 2.59285 R22 2.65563 0.00362 -0.01324 0.01324 -0.00069 2.65495 R23 2.02303 0.00151 -0.00134 0.00164 -0.00032 2.02271 R24 2.02553 0.00145 -0.00259 0.00175 -0.00197 2.02357 R25 2.66001 0.00389 -0.01133 0.01380 0.00220 2.66220 R26 2.75099 0.00297 0.00263 0.00317 0.00534 2.75633 R27 2.09895 0.00605 -0.06426 0.02508 -0.03851 2.06044 R28 2.74916 0.00286 0.00051 0.00522 0.00555 2.75471 R29 2.06449 0.00085 0.00048 0.00045 0.00093 2.06542 A1 2.07584 -0.00029 0.00534 -0.00819 -0.00429 2.07155 A2 2.04191 0.00000 0.00550 0.00020 0.00020 2.04211 A3 2.11759 0.00028 -0.01061 0.01317 0.00915 2.12674 A4 2.07652 -0.00008 0.00605 -0.00729 -0.00296 2.07356 A5 2.04492 -0.00013 0.00492 -0.00126 -0.00177 2.04315 A6 2.11854 0.00024 -0.01237 0.01444 0.00887 2.12741 A7 2.15724 0.00075 -0.03628 0.01009 -0.03026 2.12698 A8 2.10284 -0.00031 0.01339 -0.00627 0.00813 2.11097 A9 1.99479 0.00008 0.01325 -0.00148 0.01308 2.00787 A10 1.98520 0.00009 0.00465 -0.00663 -0.00455 1.98065 A11 1.86523 0.00116 -0.00214 0.02714 0.02531 1.89054 A12 1.90690 -0.00038 -0.00876 -0.00803 -0.01649 1.89041 A13 1.90589 -0.00026 0.00729 0.00577 0.01430 1.92019 A14 1.93373 -0.00068 -0.01444 -0.00769 -0.02220 1.91153 A15 1.86164 0.00015 0.01492 -0.00952 0.00520 1.86685 A16 1.98481 0.00016 0.00423 -0.00692 -0.00572 1.97909 A17 1.90172 -0.00048 0.00771 0.01019 0.01998 1.92170 A18 1.93562 -0.00064 -0.01390 -0.01096 -0.02513 1.91048 A19 1.86820 0.00132 -0.00487 0.03124 0.02617 1.89437 A20 1.90682 -0.00057 -0.00727 -0.01096 -0.01765 1.88917 A21 1.86144 0.00029 0.01554 -0.01128 0.00390 1.86534 A22 2.15311 0.00074 -0.03595 0.00942 -0.03081 2.12230 A23 2.10120 -0.00032 0.01200 -0.00631 0.00641 2.10761 A24 1.99369 0.00021 0.01163 -0.00031 0.01241 2.00610 A25 1.65310 -0.00108 -0.03162 -0.02577 -0.06110 1.59200 A26 1.61480 -0.00085 -0.02894 -0.02331 -0.05617 1.55863 A27 1.82804 0.00462 -0.01421 -0.02200 -0.03552 1.79251 A28 1.83039 0.00454 -0.01759 -0.02124 -0.03912 1.79127 A29 1.92202 -0.00120 0.00473 -0.00604 -0.00085 1.92116 A30 2.32426 0.00051 -0.00360 0.00354 -0.00246 2.32179 A31 2.00554 0.00136 -0.00837 -0.00430 -0.01261 1.99293 A32 2.32837 0.00011 -0.00780 0.00092 -0.01018 2.31820 A33 1.91740 -0.00076 0.00185 -0.00460 -0.00268 1.91473 A34 1.99320 0.00148 -0.00650 -0.00079 -0.00685 1.98635 A35 1.88740 0.00053 0.00380 -0.00045 0.00334 1.89074 A36 1.85116 0.00025 -0.00051 -0.00045 -0.00073 1.85043 A37 1.89335 -0.00081 0.02057 -0.01467 0.00547 1.89882 A38 1.88053 0.00082 0.00201 0.00850 0.01011 1.89065 A39 2.04797 0.00011 -0.03913 0.01746 -0.02125 2.02672 A40 1.89397 -0.00087 0.01652 -0.01171 0.00468 1.89865 A41 1.84783 0.00081 -0.00424 0.00759 0.00293 1.85076 A42 1.93382 -0.00263 -0.03242 -0.01998 -0.05473 1.87909 A43 1.89395 -0.00218 -0.02079 -0.01742 -0.04219 1.85176 A44 1.17336 -0.00236 -0.06123 -0.03670 -0.09457 1.07878 A45 2.12318 0.00351 0.02877 0.00181 0.02947 2.15264 A46 2.10138 0.00347 0.03134 0.00426 0.03398 2.13537 A47 1.84769 0.00047 -0.00313 0.00676 0.00315 1.85084 D1 -0.00469 -0.00003 0.00554 -0.00606 -0.00054 -0.00523 D2 2.82990 0.00009 -0.00153 0.01689 0.01567 2.84557 D3 -2.82355 -0.00006 0.00685 -0.02551 -0.01923 -2.84278 D4 0.01104 0.00005 -0.00022 -0.00256 -0.00303 0.00802 D5 0.41565 -0.00204 0.08309 0.01971 0.10259 0.51824 D6 -3.02428 0.00058 0.02787 0.03115 0.05933 -2.96495 D7 -3.06315 -0.00207 0.08500 0.03733 0.12036 -2.94279 D8 -0.21990 0.00055 0.02978 0.04876 0.07710 -0.14280 D9 0.87223 0.00211 0.05877 0.04343 0.09974 0.97197 D10 -1.93841 0.00219 0.05685 0.02776 0.08312 -1.85529 D11 -0.40238 0.00201 -0.08813 -0.01163 -0.09932 -0.50170 D12 3.00729 -0.00039 -0.04019 -0.02215 -0.06274 2.94455 D13 3.05961 0.00196 -0.08404 -0.03251 -0.11428 2.94533 D14 0.18610 -0.00044 -0.03609 -0.04304 -0.07770 0.10840 D15 -0.84015 -0.00230 -0.05869 -0.03857 -0.09464 -0.93479 D16 1.98659 -0.00225 -0.06244 -0.01917 -0.08018 1.90641 D17 0.37952 -0.00178 0.07738 0.01534 0.09167 0.47119 D18 2.48412 -0.00125 0.08785 0.03724 0.12476 2.60888 D19 -1.79111 -0.00066 0.09984 0.03641 0.13576 -1.65535 D20 -3.01522 0.00042 0.03259 0.02447 0.05690 -2.95832 D21 -0.91061 0.00095 0.04306 0.04637 0.08999 -0.82063 D22 1.09734 0.00154 0.05504 0.04554 0.10098 1.19832 D23 0.01156 -0.00011 0.00631 -0.00204 0.00439 0.01596 D24 2.09376 0.00133 0.00816 0.04019 0.04837 2.14213 D25 -2.14562 0.00103 0.02377 0.02624 0.05024 -2.09538 D26 -2.07004 -0.00145 0.00101 -0.03623 -0.03521 -2.10525 D27 0.01216 -0.00001 0.00286 0.00600 0.00877 0.02093 D28 2.05596 -0.00032 0.01847 -0.00795 0.01064 2.06660 D29 2.16767 -0.00108 -0.01323 -0.02361 -0.03698 2.13069 D30 -2.03331 0.00036 -0.01138 0.01862 0.00700 -2.02632 D31 0.01048 0.00006 0.00423 0.00467 0.00887 0.01936 D32 -0.54150 -0.00057 -0.01070 -0.00888 -0.01892 -0.56042 D33 1.61302 0.00010 -0.00208 0.00326 0.00068 1.61369 D34 -2.57965 -0.00077 -0.00688 -0.00820 -0.01501 -2.59465 D35 -0.40037 0.00192 -0.08450 -0.01544 -0.09904 -0.49942 D36 3.02297 -0.00045 -0.03289 -0.02517 -0.05772 2.96525 D37 -2.50156 0.00152 -0.09339 -0.04549 -0.13922 -2.64078 D38 0.92179 -0.00086 -0.04178 -0.05523 -0.09790 0.82389 D39 1.77239 0.00076 -0.10538 -0.04330 -0.14851 1.62388 D40 -1.08745 -0.00162 -0.05377 -0.05304 -0.10719 -1.19463 D41 -1.65495 0.00031 0.02443 -0.00358 0.02089 -1.63406 D42 0.49844 0.00103 0.03114 0.01324 0.04323 0.54167 D43 2.53785 0.00116 0.02809 0.01032 0.03775 2.57559 D44 -0.94038 -0.00153 -0.03963 -0.03205 -0.06850 -1.00888 D45 1.02666 0.00075 -0.03732 -0.04542 -0.08136 0.94530 D46 0.94017 0.00165 0.04027 0.03271 0.07002 1.01018 D47 -1.05692 -0.00072 0.03940 0.04807 0.08631 -0.97061 D48 -0.59231 -0.00078 0.03975 0.01367 0.05295 -0.53936 D49 0.60042 0.00047 -0.06445 -0.02909 -0.09226 0.50816 D50 2.81467 0.00331 -0.04851 -0.02549 -0.07243 2.74224 D51 0.01657 -0.00007 0.00339 -0.00821 -0.00454 0.01203 D52 -0.03873 0.00019 -0.01272 0.00620 -0.00623 -0.04496 D53 -2.83683 -0.00319 0.03917 0.02348 0.06166 -2.77517 D54 0.14620 0.00091 -0.00011 0.00010 0.00000 0.14620 D55 3.05720 0.00334 -0.02839 -0.02375 -0.05122 3.00599 D56 -0.98545 -0.00078 -0.05582 -0.02647 -0.08156 -1.06701 D57 2.45480 -0.00368 -0.02019 0.00651 -0.01484 2.43996 D58 1.00903 0.00091 0.08592 0.02511 0.11097 1.12000 D59 -2.48722 0.00407 0.03335 0.00674 0.04156 -2.44566 D60 -0.17229 -0.00079 -0.00527 0.01280 0.00712 -0.16517 D61 -3.04231 -0.00327 0.03632 0.02590 0.06189 -2.98042 D62 1.76756 -0.00020 0.00115 0.01671 0.01726 1.78482 D63 -0.24565 -0.00152 -0.00271 0.00733 0.00435 -0.24131 D64 -2.27728 -0.00025 -0.03126 0.02832 -0.00340 -2.28068 D65 -1.67915 -0.00082 0.01847 0.01774 0.03523 -1.64391 D66 -0.27464 -0.00028 -0.02847 -0.02586 -0.05394 -0.32858 D67 0.31474 0.00015 0.02077 0.02127 0.04122 0.35596 D68 1.71925 0.00069 -0.02617 -0.02234 -0.04796 1.67129 D69 2.45697 -0.00026 0.01624 0.02508 0.04050 2.49747 D70 -2.42171 0.00029 -0.03070 -0.01852 -0.04868 -2.47039 D71 0.25520 0.00144 0.00477 -0.01208 -0.00690 0.24830 D72 -1.76268 0.00033 -0.00030 -0.01536 -0.01521 -1.77789 D73 2.28641 0.00021 0.03609 -0.03506 0.00138 2.28778 Item Value Threshold Converged? Maximum Force 0.008757 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.283161 0.001800 NO RMS Displacement 0.052948 0.001200 NO Predicted change in Energy=-4.707368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151314 0.548722 0.505398 2 6 0 -3.149291 1.985856 0.499052 3 6 0 -2.037648 2.637855 0.063553 4 6 0 -0.657245 2.034646 0.190892 5 6 0 -0.659518 0.491388 0.206369 6 6 0 -2.041308 -0.108589 0.068892 7 1 0 -4.112606 0.059553 0.577424 8 1 0 -4.108747 2.479709 0.574448 9 1 0 -2.056499 3.713515 -0.130227 10 1 0 -0.033450 2.406532 -0.653471 11 1 0 -0.019323 0.099079 -0.617196 12 1 0 -2.060368 -1.189374 -0.096989 13 1 0 -0.219523 0.132379 1.153096 14 1 0 -0.198049 2.412337 1.121418 15 6 0 -2.202051 1.897599 -2.057889 16 6 0 -2.186696 0.525838 -2.032624 17 6 0 -4.368378 1.187645 -2.249673 18 8 0 -3.503800 2.360685 -2.312544 19 1 0 -1.438680 2.634059 -2.201390 20 1 0 -1.410738 -0.196318 -2.184437 21 1 0 -4.884573 1.193177 -1.289281 22 8 0 -3.481236 0.031536 -2.286550 23 1 0 -5.004888 1.171326 -3.138032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437150 0.000000 3 C 2.408310 1.360335 0.000000 4 C 2.920148 2.511501 1.511817 0.000000 5 C 2.510330 2.918574 2.554792 1.543338 0.000000 6 C 1.361877 2.408188 2.746452 2.554207 1.512685 7 H 1.080998 2.155171 3.349202 3.998740 3.499712 8 H 2.156423 1.081726 2.139035 3.501152 3.998261 9 H 3.408600 2.138923 1.093138 2.208988 3.528024 10 H 3.809923 3.348693 2.141132 1.113718 2.190677 11 H 3.357344 3.821340 3.313976 2.192344 1.114457 12 H 2.138693 3.409268 3.830662 3.527880 2.208929 13 H 3.031213 3.527987 3.281782 2.176248 1.103981 14 H 3.546029 3.046155 2.134025 1.104260 2.177226 15 C 3.048115 2.728186 2.252892 2.731707 3.079562 16 C 2.715246 3.076950 2.979394 3.091884 2.710452 17 C 3.078941 3.111077 3.589766 4.521756 4.502506 18 O 3.368717 2.858539 2.805755 3.804783 4.234282 19 H 3.822100 3.261709 2.342807 2.587074 3.315937 20 H 3.289361 3.871119 3.671377 3.344719 2.598697 21 H 2.576894 2.614896 3.467310 4.557334 4.536582 22 O 2.858549 3.418938 3.794711 4.257359 3.793180 23 H 4.134967 4.163542 4.604929 5.543380 5.525358 6 7 8 9 10 6 C 0.000000 7 H 2.139429 0.000000 8 H 3.350997 2.420161 0.000000 9 H 3.827317 4.252033 2.496110 0.000000 10 H 3.298354 4.864456 4.256899 2.464694 0.000000 11 H 2.145288 4.264228 4.879631 4.177484 2.307782 12 H 1.093607 2.495262 4.255450 4.903003 4.165166 13 H 2.133650 3.936090 4.579395 4.224444 2.910340 14 H 3.295525 4.599487 3.949339 2.591045 1.782514 15 C 2.928109 3.738115 3.302051 2.652285 2.633293 16 C 2.200001 3.277026 3.782687 3.714478 3.174199 17 C 3.531462 3.054584 3.116488 4.027015 4.777567 18 O 3.729268 3.744031 2.952094 2.947429 3.846811 19 H 3.611019 4.636784 3.854655 2.415914 2.102973 20 H 2.341539 3.872136 4.695937 4.463583 3.318977 21 H 3.409309 2.316381 2.393859 3.961504 5.040822 22 O 2.764261 2.932876 3.817412 4.498508 4.493861 23 H 4.550314 3.979549 4.037010 4.919615 5.693328 11 12 13 14 15 11 H 0.000000 12 H 2.469127 0.000000 13 H 1.781887 2.588138 0.000000 14 H 2.899290 4.233801 2.280279 0.000000 15 C 3.174046 3.659863 4.166154 3.793280 0.000000 16 C 2.623559 2.589323 3.764756 4.178705 1.372079 17 C 4.771188 3.951098 5.468585 5.500525 2.287747 18 O 4.486719 4.426635 5.269012 4.766839 1.404937 19 H 3.309134 4.408360 4.358592 3.553784 1.070375 20 H 2.116492 2.401169 3.558955 4.382280 2.242025 21 H 5.031839 3.882556 5.371517 5.409375 2.878002 22 O 3.843976 2.881608 4.741320 5.297338 2.273938 23 H 5.688601 4.846755 6.510984 6.541310 3.090320 16 17 18 19 20 16 C 0.000000 17 C 2.290161 0.000000 18 O 2.275913 1.458585 0.000000 19 H 2.243347 3.267656 2.086099 0.000000 20 H 1.070826 3.266075 3.306900 2.830566 0.000000 21 H 2.876881 1.090339 2.077662 3.844771 3.847016 22 O 1.408776 1.457727 2.329404 3.309444 2.085500 23 H 3.095285 1.092975 2.085491 3.966703 3.962034 21 22 23 21 H 0.000000 22 O 2.076851 0.000000 23 H 1.852790 2.084624 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500498 0.656441 1.469193 2 6 0 -0.540570 -0.779272 1.418931 3 6 0 -1.033088 -1.382615 0.303622 4 6 0 -2.076612 -0.720579 -0.567213 5 6 0 -2.039661 0.821144 -0.507068 6 6 0 -0.951834 1.361121 0.394749 7 1 0 0.139403 1.103731 2.216865 8 1 0 0.066128 -1.314012 2.137332 9 1 0 -0.914545 -2.458008 0.147327 10 1 0 -1.927192 -1.064906 -1.615774 11 1 0 -1.893598 1.241000 -1.529027 12 1 0 -0.788197 2.440152 0.324810 13 1 0 -3.010608 1.198370 -0.141370 14 1 0 -3.071689 -1.078535 -0.249283 15 6 0 0.610988 -0.649239 -1.050888 16 6 0 0.623438 0.721899 -1.001646 17 6 0 2.292661 -0.033147 0.372557 18 8 0 1.693771 -1.167844 -0.321177 19 1 0 0.153661 -1.352085 -1.716140 20 1 0 0.206955 1.476863 -1.636659 21 1 0 1.973825 -0.061302 1.414857 22 8 0 1.729381 1.160106 -0.246985 23 1 0 3.371704 -0.043880 0.198938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9242118 1.1166419 1.0271491 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1519271337 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.000667 0.011837 0.000051 Ang= -1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.670972504656E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9998 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 0.001247510 0.000140296 -0.004547785 2 6 0.001205053 0.000250289 -0.004432340 3 6 0.004753283 0.007711333 0.023965889 4 6 -0.002454534 0.000292786 -0.005735259 5 6 -0.002013715 -0.000232807 -0.005584295 6 6 0.005121670 -0.008032941 0.026227874 7 1 -0.001682711 -0.004143142 0.004900816 8 1 -0.001500576 0.003872793 0.004340985 9 1 -0.000052326 -0.001908700 -0.000462671 10 1 0.002157035 -0.001242145 0.004362458 11 1 0.001625717 0.001603442 0.004657011 12 1 -0.000154824 0.001722044 -0.000858955 13 1 0.001062025 -0.001150049 0.001640248 14 1 0.001026961 0.001065271 0.001416961 15 6 0.000889834 -0.006559467 -0.019670303 16 6 -0.000982391 0.006948102 -0.021377666 17 6 0.002039568 -0.000357802 -0.004906409 18 8 -0.002707524 0.000417999 -0.000963874 19 1 -0.002082871 0.001822704 -0.001381130 20 1 -0.001743904 -0.001872693 -0.000915747 21 1 -0.004268108 0.000146714 0.002284392 22 8 -0.002552917 -0.000489129 -0.001085399 23 1 0.001067749 -0.000004899 -0.001874801 ------------------------------------------------------------------- Cartesian Forces: Max 0.026227874 RMS 0.006288642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017480172 RMS 0.002553777 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.47D-03 DEPred=-4.71D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.24D-01 DXNew= 2.4000D+00 2.4718D+00 Trust test= 1.16D+00 RLast= 8.24D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00686 0.00750 0.01489 0.01564 0.01593 Eigenvalues --- 0.01715 0.01826 0.01976 0.02014 0.02249 Eigenvalues --- 0.02736 0.03387 0.03522 0.03738 0.03974 Eigenvalues --- 0.04462 0.05126 0.05169 0.05512 0.05900 Eigenvalues --- 0.06294 0.06469 0.07225 0.07395 0.07759 Eigenvalues --- 0.08882 0.09350 0.10005 0.10957 0.13428 Eigenvalues --- 0.13688 0.14868 0.15271 0.16196 0.16985 Eigenvalues --- 0.19307 0.20694 0.21362 0.26407 0.27208 Eigenvalues --- 0.28167 0.30232 0.30328 0.31321 0.31615 Eigenvalues --- 0.32347 0.32510 0.33314 0.33697 0.33984 Eigenvalues --- 0.34502 0.34939 0.34973 0.35569 0.35593 Eigenvalues --- 0.36512 0.40535 0.45242 0.51255 0.53032 Eigenvalues --- 0.566511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.51112631D-03 EMin= 6.86253850D-03 Quartic linear search produced a step of 0.44040. Iteration 1 RMS(Cart)= 0.03270458 RMS(Int)= 0.00505438 Iteration 2 RMS(Cart)= 0.00443404 RMS(Int)= 0.00083310 Iteration 3 RMS(Cart)= 0.00000813 RMS(Int)= 0.00083306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083306 Iteration 1 RMS(Cart)= 0.00004546 RMS(Int)= 0.00002916 Iteration 2 RMS(Cart)= 0.00001787 RMS(Int)= 0.00003245 Iteration 3 RMS(Cart)= 0.00000705 RMS(Int)= 0.00003528 Iteration 4 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003657 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00003711 Iteration 6 RMS(Cart)= 0.00000044 RMS(Int)= 0.00003732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71582 0.00180 -0.00694 0.00899 -0.00034 2.71548 R2 2.57357 0.00044 0.00591 -0.00011 0.00595 2.57952 R3 2.04279 0.00319 -0.00288 0.00719 0.00362 2.04641 R4 2.57066 0.00020 0.00577 -0.00065 0.00520 2.57586 R5 2.04417 0.00291 -0.00205 0.00634 0.00371 2.04787 R6 2.85692 -0.00221 0.00356 -0.00862 -0.00454 2.85238 R7 2.06573 -0.00180 -0.00217 -0.00424 -0.00641 2.05932 R8 4.25735 0.01630 0.00000 0.00000 0.00000 4.25735 R9 2.91649 0.00047 0.00058 0.00063 0.00187 2.91836 R10 2.10462 -0.00040 -0.00465 -0.01008 -0.01444 2.09018 R11 2.08675 0.00199 -0.00008 0.00621 0.00613 2.09288 R12 2.85856 -0.00212 0.00327 -0.00840 -0.00466 2.85391 R13 2.10602 -0.00106 -0.00372 -0.01268 -0.01609 2.08993 R14 2.08622 0.00220 -0.00011 0.00700 0.00689 2.09311 R15 2.06662 -0.00157 -0.00181 -0.00387 -0.00568 2.06093 R16 4.15740 0.01748 0.00000 0.00000 0.00000 4.15740 R17 4.37733 0.00552 0.13375 0.11764 0.25244 4.62976 R18 4.52374 0.00499 0.13053 0.11020 0.24217 4.76591 R19 3.97404 0.00529 0.11189 0.09432 0.20613 4.18017 R20 3.99959 0.00536 0.11015 0.09102 0.20074 4.20033 R21 2.59285 0.00061 0.00699 -0.00338 0.00352 2.59638 R22 2.65495 0.00197 -0.00030 -0.00011 -0.00084 2.65411 R23 2.02271 0.00102 -0.00014 0.00152 0.00108 2.02380 R24 2.02357 0.00129 -0.00087 0.00265 0.00114 2.02470 R25 2.66220 0.00174 0.00097 -0.00106 -0.00026 2.66194 R26 2.75633 -0.00020 0.00235 -0.00596 -0.00413 2.75219 R27 2.06044 0.01029 -0.01696 0.01225 -0.00487 2.05558 R28 2.75471 -0.00076 0.00244 -0.00789 -0.00578 2.74892 R29 2.06542 0.00090 0.00041 0.00163 0.00204 2.06746 A1 2.07155 -0.00056 -0.00189 0.00335 0.00109 2.07264 A2 2.04211 -0.00011 0.00009 0.01126 0.00728 2.04939 A3 2.12674 0.00087 0.00403 0.00191 0.00821 2.13495 A4 2.07356 -0.00052 -0.00130 0.00317 0.00142 2.07498 A5 2.04315 -0.00007 -0.00078 0.01136 0.00659 2.04974 A6 2.12741 0.00078 0.00391 0.00032 0.00676 2.13417 A7 2.12698 0.00149 -0.01332 0.00008 -0.01448 2.11250 A8 2.11097 -0.00046 0.00358 0.00205 0.00605 2.11702 A9 2.00787 -0.00045 0.00576 0.00190 0.00818 2.01605 A10 1.98065 0.00004 -0.00200 0.00510 0.00227 1.98292 A11 1.89054 0.00072 0.01115 0.00339 0.01480 1.90534 A12 1.89041 -0.00043 -0.00726 -0.00425 -0.01159 1.87882 A13 1.92019 -0.00008 0.00630 -0.00122 0.00513 1.92532 A14 1.91153 -0.00005 -0.00978 0.00027 -0.00959 1.90194 A15 1.86685 -0.00021 0.00229 -0.00384 -0.00155 1.86530 A16 1.97909 0.00031 -0.00252 0.00609 0.00243 1.98152 A17 1.92170 -0.00040 0.00880 -0.00432 0.00518 1.92688 A18 1.91048 0.00010 -0.01107 0.00326 -0.00803 1.90245 A19 1.89437 0.00063 0.01153 -0.00079 0.01069 1.90506 A20 1.88917 -0.00061 -0.00777 -0.00253 -0.01009 1.87908 A21 1.86534 -0.00005 0.00172 -0.00219 -0.00068 1.86465 A22 2.12230 0.00129 -0.01357 -0.00072 -0.01561 2.10669 A23 2.10761 -0.00035 0.00282 0.00320 0.00635 2.11397 A24 2.00610 -0.00022 0.00547 0.00364 0.00960 2.01570 A25 1.59200 -0.00019 -0.02691 -0.01604 -0.04415 1.54786 A26 1.55863 -0.00002 -0.02474 -0.01472 -0.04087 1.51776 A27 1.79251 0.00295 -0.01565 -0.02303 -0.03833 1.75419 A28 1.79127 0.00280 -0.01723 -0.02720 -0.04439 1.74688 A29 1.92116 -0.00069 -0.00038 -0.00228 -0.00252 1.91865 A30 2.32179 0.00061 -0.00108 0.00961 0.00751 2.32930 A31 1.99293 0.00074 -0.00555 -0.01344 -0.01969 1.97324 A32 2.31820 0.00028 -0.00448 0.00695 0.00076 2.31895 A33 1.91473 0.00013 -0.00118 -0.00075 -0.00207 1.91266 A34 1.98635 0.00036 -0.00302 -0.01656 -0.02010 1.96625 A35 1.89074 -0.00009 0.00147 -0.00714 -0.00595 1.88479 A36 1.85043 0.00075 -0.00032 -0.00010 -0.00016 1.85027 A37 1.89882 -0.00119 0.00241 -0.00246 -0.00014 1.89867 A38 1.89065 -0.00037 0.00445 -0.01026 -0.00624 1.88441 A39 2.02672 0.00187 -0.00936 0.02059 0.01158 2.03830 A40 1.89865 -0.00102 0.00206 -0.00226 -0.00008 1.89857 A41 1.85076 -0.00009 0.00129 0.00000 0.00113 1.85188 A42 1.87909 -0.00053 -0.02410 0.00150 -0.02329 1.85580 A43 1.85176 -0.00017 -0.01858 0.00900 -0.01093 1.84083 A44 1.07878 -0.00030 -0.04165 -0.01585 -0.05552 1.02327 A45 2.15264 0.00131 0.01298 -0.00977 0.00216 2.15480 A46 2.13537 0.00111 0.01497 -0.00789 0.00569 2.14106 A47 1.85084 -0.00035 0.00139 -0.00071 0.00048 1.85131 D1 -0.00523 0.00004 -0.00024 0.00486 0.00459 -0.00064 D2 2.84557 0.00089 0.00690 0.05874 0.06583 2.91140 D3 -2.84278 -0.00081 -0.00847 -0.05252 -0.06133 -2.90411 D4 0.00802 0.00004 -0.00133 0.00136 -0.00009 0.00792 D5 0.51824 -0.00239 0.04518 -0.02315 0.02226 0.54050 D6 -2.96495 0.00011 0.02613 -0.00096 0.02530 -2.93965 D7 -2.94279 -0.00169 0.05301 0.03884 0.09132 -2.85147 D8 -0.14280 0.00081 0.03395 0.06103 0.09437 -0.04843 D9 0.97197 0.00015 0.04392 0.01275 0.05519 1.02715 D10 -1.85529 -0.00046 0.03661 -0.04691 -0.01193 -1.86722 D11 -0.50170 0.00227 -0.04374 0.01841 -0.02543 -0.52713 D12 2.94455 0.00005 -0.02763 0.00207 -0.02581 2.91874 D13 2.94533 0.00154 -0.05033 -0.04012 -0.08968 2.85565 D14 0.10840 -0.00067 -0.03422 -0.05646 -0.09006 0.01833 D15 -0.93479 -0.00040 -0.04168 -0.01699 -0.05701 -0.99180 D16 1.90641 0.00024 -0.03531 0.03926 0.00550 1.91191 D17 0.47119 -0.00201 0.04037 -0.02227 0.01793 0.48912 D18 2.60888 -0.00156 0.05495 -0.01796 0.03707 2.64595 D19 -1.65535 -0.00166 0.05979 -0.02293 0.03682 -1.61854 D20 -2.95832 0.00006 0.02506 -0.00678 0.01824 -2.94008 D21 -0.82063 0.00051 0.03963 -0.00247 0.03737 -0.78326 D22 1.19832 0.00041 0.04447 -0.00744 0.03712 1.23544 D23 0.01596 0.00006 0.00193 0.00544 0.00751 0.02347 D24 2.14213 0.00080 0.02130 0.00550 0.02704 2.16917 D25 -2.09538 0.00057 0.02213 0.00225 0.02445 -2.07093 D26 -2.10525 -0.00084 -0.01551 -0.00159 -0.01719 -2.12244 D27 0.02093 -0.00010 0.00386 -0.00153 0.00234 0.02327 D28 2.06660 -0.00034 0.00469 -0.00478 -0.00024 2.06636 D29 2.13069 -0.00050 -0.01629 0.00364 -0.01262 2.11808 D30 -2.02632 0.00024 0.00308 0.00370 0.00691 -2.01941 D31 0.01936 0.00001 0.00391 0.00045 0.00433 0.02368 D32 -0.56042 -0.00083 -0.00833 0.00871 0.00057 -0.55985 D33 1.61369 -0.00035 0.00030 0.01656 0.01703 1.63072 D34 -2.59465 -0.00058 -0.00661 0.01397 0.00746 -2.58720 D35 -0.49942 0.00199 -0.04362 0.01622 -0.02738 -0.52680 D36 2.96525 -0.00033 -0.02542 -0.00474 -0.03001 2.93524 D37 -2.64078 0.00184 -0.06131 0.01822 -0.04368 -2.68445 D38 0.82389 -0.00048 -0.04312 -0.00275 -0.04631 0.77758 D39 1.62388 0.00189 -0.06540 0.02255 -0.04308 1.58081 D40 -1.19463 -0.00044 -0.04721 0.00159 -0.04571 -1.24034 D41 -1.63406 0.00072 0.00920 -0.00767 0.00096 -1.63310 D42 0.54167 0.00127 0.01904 -0.00342 0.01490 0.55657 D43 2.57559 0.00085 0.01662 -0.00793 0.00814 2.58373 D44 -1.00888 -0.00020 -0.03017 0.00059 -0.02834 -1.03722 D45 0.94530 0.00061 -0.03583 -0.01393 -0.04888 0.89642 D46 1.01018 0.00028 0.03084 0.00070 0.03029 1.04047 D47 -0.97061 -0.00084 0.03801 0.01747 0.05466 -0.91595 D48 -0.53936 -0.00087 0.02332 -0.01533 0.00803 -0.53133 D49 0.50816 0.00126 -0.04063 0.01687 -0.02328 0.48488 D50 2.74224 0.00261 -0.03190 -0.02841 -0.06015 2.68209 D51 0.01203 0.00016 -0.00200 0.00784 0.00598 0.01801 D52 -0.04496 0.00012 -0.00274 -0.00293 -0.00565 -0.05061 D53 -2.77517 -0.00233 0.02716 0.03333 0.06048 -2.71469 D54 0.14620 0.00032 0.00000 0.00159 0.00145 0.14765 D55 3.00599 0.00234 -0.02256 -0.01400 -0.03579 2.97019 D56 -1.06701 0.00062 -0.03592 0.02118 -0.01465 -1.08167 D57 2.43996 -0.00173 -0.00653 0.04554 0.03830 2.47826 D58 1.12000 -0.00057 0.04887 -0.01303 0.03603 1.15603 D59 -2.44566 0.00192 0.01830 -0.04736 -0.02827 -2.47393 D60 -0.16517 -0.00061 0.00314 -0.01401 -0.01096 -0.17613 D61 -2.98042 -0.00254 0.02725 0.00946 0.03635 -2.94408 D62 1.78482 -0.00095 0.00760 -0.02571 -0.01851 1.76631 D63 -0.24131 -0.00086 0.00191 -0.01033 -0.00838 -0.24969 D64 -2.28068 0.00052 -0.00150 -0.00643 -0.00814 -2.28882 D65 -1.64391 -0.00082 0.01552 0.01696 0.03184 -1.61208 D66 -0.32858 0.00000 -0.02376 -0.01228 -0.03573 -0.36431 D67 0.35596 -0.00017 0.01815 0.00786 0.02545 0.38141 D68 1.67129 0.00064 -0.02112 -0.02137 -0.04211 1.62918 D69 2.49747 -0.00049 0.01783 0.01130 0.02857 2.52604 D70 -2.47039 0.00033 -0.02144 -0.01793 -0.03899 -2.50938 D71 0.24830 0.00090 -0.00304 0.01476 0.01178 0.26007 D72 -1.77789 0.00081 -0.00670 0.02803 0.02170 -1.75619 D73 2.28778 -0.00060 0.00061 0.01072 0.01149 2.29927 Item Value Threshold Converged? Maximum Force 0.006431 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.149531 0.001800 NO RMS Displacement 0.035632 0.001200 NO Predicted change in Energy=-1.989522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127870 0.546489 0.511886 2 6 0 -3.125357 1.983446 0.506461 3 6 0 -2.018146 2.638313 0.055637 4 6 0 -0.642861 2.033758 0.202035 5 6 0 -0.645180 0.489601 0.224991 6 6 0 -2.020249 -0.113780 0.064099 7 1 0 -4.079527 0.049976 0.655161 8 1 0 -4.074622 2.485075 0.653577 9 1 0 -2.040836 3.706164 -0.160509 10 1 0 0.005603 2.404666 -0.613641 11 1 0 0.020333 0.091303 -0.563400 12 1 0 -2.042383 -1.187503 -0.125738 13 1 0 -0.237299 0.142708 1.194594 14 1 0 -0.211144 2.407336 1.151049 15 6 0 -2.235042 1.903489 -2.062975 16 6 0 -2.219120 0.530029 -2.030170 17 6 0 -4.393861 1.187921 -2.299601 18 8 0 -3.531591 2.360520 -2.350524 19 1 0 -1.481433 2.645045 -2.233552 20 1 0 -1.449548 -0.194388 -2.206057 21 1 0 -4.913643 1.194358 -1.344081 22 8 0 -3.506028 0.035790 -2.319745 23 1 0 -5.016126 1.168839 -3.199256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436969 0.000000 3 C 2.411510 1.363088 0.000000 4 C 2.912602 2.501598 1.509413 0.000000 5 C 2.499859 2.908964 2.555519 1.544329 0.000000 6 C 1.365025 2.411494 2.752107 2.555023 1.510222 7 H 1.082914 2.161217 3.362768 3.993919 3.488990 8 H 2.162067 1.083688 2.147117 3.490639 3.990824 9 H 3.408418 2.142147 1.089744 2.209686 3.527427 10 H 3.812911 3.351860 2.144314 1.106077 2.189588 11 H 3.357770 3.823634 3.320522 2.190628 1.105943 12 H 2.142795 3.409900 3.830189 3.527410 2.210852 13 H 2.997421 3.493239 3.270578 2.173873 1.107625 14 H 3.518320 3.014600 2.125684 1.107505 2.173402 15 C 3.044421 2.720488 2.252893 2.771692 3.124344 16 C 2.699657 3.060749 2.972514 3.119059 2.750394 17 C 3.149385 3.180557 3.646204 4.587333 4.573163 18 O 3.412784 2.910254 2.856098 3.868732 4.297090 19 H 3.827809 3.263107 2.351274 2.647444 3.374861 20 H 3.279158 3.861223 3.669162 3.378503 2.650441 21 H 2.655812 2.691679 3.525354 4.618944 4.602005 22 O 2.902060 3.453363 3.824834 4.306852 3.855655 23 H 4.210155 4.239213 4.662785 5.607344 5.593925 6 7 8 9 10 6 C 0.000000 7 H 2.148673 0.000000 8 H 3.364816 2.435105 0.000000 9 H 3.826598 4.264891 2.508004 0.000000 10 H 3.302421 4.882900 4.273236 2.467213 0.000000 11 H 2.144712 4.277318 4.896922 4.180666 2.313956 12 H 1.090600 2.508208 4.269093 4.893791 4.163650 13 H 2.126667 3.881018 4.528182 4.217496 2.906057 14 H 3.287909 4.557130 3.896150 2.599021 1.777953 15 C 2.939380 3.771724 3.331959 2.628066 2.715187 16 C 2.200001 3.301904 3.803629 3.689885 3.235771 17 C 3.593820 3.181877 3.241262 4.056352 4.866027 18 O 3.773159 3.830535 3.055327 2.971410 3.940870 19 H 3.630515 4.672166 3.884036 2.395081 2.212051 20 H 2.342180 3.893979 4.716783 4.443894 3.377623 21 H 3.473605 2.449966 2.522012 3.995377 5.118337 22 O 2.812939 3.029715 3.893962 4.503414 4.566609 23 H 4.611928 4.121359 4.178903 4.952207 5.781906 11 12 13 14 15 11 H 0.000000 12 H 2.466109 0.000000 13 H 1.777515 2.602127 0.000000 14 H 2.890835 4.231606 2.265198 0.000000 15 C 3.258751 3.652976 4.207503 3.831445 0.000000 16 C 2.712756 2.570605 3.804830 4.204331 1.373944 17 C 4.868478 3.987200 5.529817 5.557794 2.286598 18 O 4.578136 4.444759 5.323431 4.825824 1.404493 19 H 3.400928 4.409758 4.422866 3.622936 1.070947 20 H 2.222721 2.380222 3.625962 4.424112 2.244673 21 H 5.115693 3.924507 5.423932 5.459898 2.862618 22 O 3.939931 2.907296 4.800687 5.341058 2.273683 23 H 5.785736 4.882827 6.572370 6.599006 3.092778 16 17 18 19 20 16 C 0.000000 17 C 2.287993 0.000000 18 O 2.275062 1.456397 0.000000 19 H 2.249186 3.257270 2.073109 0.000000 20 H 1.071427 3.253999 3.298989 2.839745 0.000000 21 H 2.858760 1.087765 2.069524 3.830889 3.830349 22 O 1.408637 1.454667 2.325074 3.303729 2.072443 23 H 3.098078 1.094055 2.084297 3.950420 3.945290 21 22 23 21 H 0.000000 22 O 2.067747 0.000000 23 H 1.858178 2.082723 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544157 0.677238 1.446781 2 6 0 -0.579175 -0.758966 1.415576 3 6 0 -1.045564 -1.382133 0.296580 4 6 0 -2.094052 -0.734614 -0.575038 5 6 0 -2.068952 0.808849 -0.529825 6 6 0 -0.979008 1.368589 0.353057 7 1 0 0.029874 1.145054 2.236932 8 1 0 -0.035367 -1.288703 2.188902 9 1 0 -0.902561 -2.451470 0.142924 10 1 0 -1.971846 -1.090312 -1.615206 11 1 0 -1.958291 1.222669 -1.549442 12 1 0 -0.799866 2.439947 0.255546 13 1 0 -3.038824 1.174028 -0.138895 14 1 0 -3.084432 -1.088942 -0.228386 15 6 0 0.641868 -0.667221 -1.013763 16 6 0 0.642778 0.706252 -0.977779 17 6 0 2.335624 -0.019959 0.379352 18 8 0 1.740329 -1.165722 -0.294402 19 1 0 0.219194 -1.386227 -1.685555 20 1 0 0.250671 1.452954 -1.638570 21 1 0 2.013762 -0.036605 1.418274 22 8 0 1.760559 1.158836 -0.249774 23 1 0 3.414403 -0.025523 0.197247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9408150 1.0912330 1.0008955 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8320488723 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.006805 0.005479 -0.001782 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.887996988706E-02 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9998 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 0.000846586 0.000630483 -0.001054139 2 6 0.000367197 -0.000457598 -0.001191083 3 6 0.001432209 0.004495349 0.020547946 4 6 -0.002453066 -0.000696102 -0.003624054 5 6 -0.002334411 0.000575905 -0.003730747 6 6 0.000937229 -0.004536584 0.022720698 7 1 -0.000605904 -0.002865664 0.001708384 8 1 -0.000527827 0.002605396 0.001285922 9 1 0.000013672 -0.000420607 0.000406765 10 1 0.002947953 -0.000425448 0.001412304 11 1 0.003006475 0.000640896 0.001456934 12 1 -0.000026900 0.000514601 0.000154465 13 1 0.000932646 -0.001012646 0.000595275 14 1 0.001080063 0.001062717 0.000567118 15 6 0.002658934 -0.005733166 -0.018911501 16 6 0.001627125 0.005864022 -0.021974352 17 6 0.001134623 -0.000195180 -0.004234996 18 8 -0.002523949 0.001782594 -0.000015797 19 1 -0.001168788 0.000958040 0.000394265 20 1 -0.000762363 -0.001217849 0.000702992 21 1 -0.005577727 0.000250738 0.003670033 22 8 -0.001995963 -0.001838384 0.000210652 23 1 0.000992187 0.000018489 -0.001097085 ------------------------------------------------------------------- Cartesian Forces: Max 0.022720698 RMS 0.005489360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016691526 RMS 0.002360513 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -2.17D-03 DEPred=-1.99D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 4.0363D+00 1.6923D+00 Trust test= 1.09D+00 RLast= 5.64D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00574 0.00745 0.01434 0.01587 0.01614 Eigenvalues --- 0.01846 0.01971 0.02001 0.02046 0.02233 Eigenvalues --- 0.02711 0.03405 0.03515 0.03747 0.04045 Eigenvalues --- 0.04456 0.05070 0.05170 0.05455 0.05757 Eigenvalues --- 0.06322 0.06686 0.07186 0.07395 0.07970 Eigenvalues --- 0.08757 0.09258 0.10618 0.11201 0.13307 Eigenvalues --- 0.13683 0.14845 0.15256 0.16228 0.17149 Eigenvalues --- 0.19326 0.20834 0.21209 0.26517 0.27228 Eigenvalues --- 0.27795 0.30295 0.30534 0.31642 0.31893 Eigenvalues --- 0.32090 0.32427 0.32514 0.33887 0.34022 Eigenvalues --- 0.34507 0.34967 0.34985 0.35010 0.35656 Eigenvalues --- 0.36617 0.40453 0.45184 0.51283 0.53162 Eigenvalues --- 0.564901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21378860D-03 EMin= 5.74192152D-03 Quartic linear search produced a step of 0.30842. Iteration 1 RMS(Cart)= 0.01961470 RMS(Int)= 0.00041590 Iteration 2 RMS(Cart)= 0.00033076 RMS(Int)= 0.00026060 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00026060 Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000932 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00001032 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00001112 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71548 -0.00025 -0.00011 -0.00189 -0.00278 2.71270 R2 2.57952 -0.00077 0.00183 0.00032 0.00221 2.58174 R3 2.04641 0.00149 0.00112 0.00632 0.00723 2.05364 R4 2.57586 -0.00040 0.00160 0.00056 0.00220 2.57807 R5 2.04787 0.00130 0.00114 0.00556 0.00647 2.05435 R6 2.85238 0.00027 -0.00140 0.00098 -0.00026 2.85212 R7 2.05932 -0.00049 -0.00198 -0.00162 -0.00360 2.05572 R8 4.25735 0.01535 0.00000 0.00000 0.00000 4.25735 R9 2.91836 -0.00033 0.00058 -0.00557 -0.00490 2.91346 R10 2.09018 0.00214 -0.00445 0.00024 -0.00412 2.08606 R11 2.09288 0.00127 0.00189 0.00466 0.00655 2.09943 R12 2.85391 0.00042 -0.00144 0.00195 0.00069 2.85459 R13 2.08993 0.00219 -0.00496 0.00010 -0.00479 2.08514 R14 2.09311 0.00118 0.00212 0.00443 0.00656 2.09966 R15 2.06093 -0.00053 -0.00175 -0.00170 -0.00346 2.05748 R16 4.15740 0.01669 0.00000 0.00000 0.00000 4.15740 R17 4.62976 0.00337 0.07786 0.07884 0.15713 4.78689 R18 4.76591 0.00315 0.07469 0.07760 0.15277 4.91868 R19 4.18017 0.00236 0.06358 0.02999 0.09356 4.27373 R20 4.20033 0.00253 0.06191 0.02676 0.08851 4.28885 R21 2.59638 0.00128 0.00109 0.00633 0.00753 2.60391 R22 2.65411 0.00316 -0.00026 0.00911 0.00874 2.66285 R23 2.02380 -0.00020 0.00033 0.00015 0.00045 2.02424 R24 2.02470 0.00015 0.00035 0.00124 0.00146 2.02616 R25 2.66194 0.00280 -0.00008 0.00821 0.00803 2.66997 R26 2.75219 0.00121 -0.00128 0.00433 0.00286 2.75505 R27 2.05558 0.00999 -0.00150 0.02159 0.02009 2.07567 R28 2.74892 0.00133 -0.00178 0.00425 0.00229 2.75122 R29 2.06746 0.00034 0.00063 0.00127 0.00190 2.06937 A1 2.07264 -0.00077 0.00034 -0.00648 -0.00611 2.06653 A2 2.04939 0.00053 0.00225 0.00901 0.00986 2.05924 A3 2.13495 0.00019 0.00253 -0.00213 0.00092 2.13587 A4 2.07498 -0.00073 0.00044 -0.00609 -0.00562 2.06936 A5 2.04974 0.00041 0.00203 0.00865 0.00930 2.05904 A6 2.13417 0.00029 0.00208 -0.00171 0.00094 2.13511 A7 2.11250 0.00246 -0.00446 0.00624 0.00160 2.11410 A8 2.11702 -0.00112 0.00186 -0.00579 -0.00389 2.11313 A9 2.01605 -0.00092 0.00252 -0.00425 -0.00168 2.01437 A10 1.98292 -0.00088 0.00070 -0.00515 -0.00456 1.97835 A11 1.90534 0.00196 0.00456 0.02343 0.02812 1.93346 A12 1.87882 -0.00035 -0.00357 -0.00419 -0.00781 1.87101 A13 1.92532 -0.00029 0.00158 -0.00003 0.00123 1.92654 A14 1.90194 0.00039 -0.00296 -0.00002 -0.00303 1.89891 A15 1.86530 -0.00086 -0.00048 -0.01505 -0.01543 1.84987 A16 1.98152 -0.00070 0.00075 -0.00458 -0.00406 1.97746 A17 1.92688 -0.00063 0.00160 -0.00085 0.00057 1.92745 A18 1.90245 0.00043 -0.00248 -0.00075 -0.00330 1.89916 A19 1.90506 0.00218 0.00330 0.02593 0.02931 1.93437 A20 1.87908 -0.00058 -0.00311 -0.00572 -0.00876 1.87032 A21 1.86465 -0.00072 -0.00021 -0.01509 -0.01530 1.84935 A22 2.10669 0.00247 -0.00481 0.00467 -0.00036 2.10633 A23 2.11397 -0.00107 0.00196 -0.00519 -0.00319 2.11077 A24 2.01570 -0.00088 0.00296 -0.00366 -0.00063 2.01508 A25 1.54786 -0.00050 -0.01362 -0.01551 -0.02895 1.51891 A26 1.51776 -0.00038 -0.01261 -0.01389 -0.02640 1.49136 A27 1.75419 0.00264 -0.01182 -0.01914 -0.03082 1.72337 A28 1.74688 0.00283 -0.01369 -0.01949 -0.03301 1.71387 A29 1.91865 -0.00046 -0.00078 -0.00196 -0.00279 1.91586 A30 2.32930 0.00077 0.00231 0.01143 0.01377 2.34307 A31 1.97324 0.00046 -0.00607 -0.00525 -0.01153 1.96171 A32 2.31895 0.00086 0.00023 0.01228 0.01236 2.33132 A33 1.91266 -0.00027 -0.00064 0.00035 -0.00040 1.91226 A34 1.96625 0.00048 -0.00620 -0.00376 -0.01018 1.95607 A35 1.88479 0.00067 -0.00183 -0.00254 -0.00440 1.88039 A36 1.85027 -0.00035 -0.00005 0.00071 0.00061 1.85088 A37 1.89867 -0.00079 -0.00004 -0.00469 -0.00472 1.89396 A38 1.88441 0.00093 -0.00192 -0.00002 -0.00196 1.88245 A39 2.03830 0.00031 0.00357 0.01041 0.01402 2.05232 A40 1.89857 -0.00083 -0.00002 -0.00458 -0.00460 1.89397 A41 1.85188 0.00045 0.00035 0.00616 0.00629 1.85817 A42 1.85580 -0.00117 -0.00718 -0.01009 -0.01731 1.83849 A43 1.84083 -0.00127 -0.00337 -0.00784 -0.01132 1.82951 A44 1.02327 -0.00011 -0.01712 -0.00999 -0.02667 0.99660 A45 2.15480 0.00086 0.00067 -0.01429 -0.01420 2.14060 A46 2.14106 0.00072 0.00176 -0.01363 -0.01255 2.12850 A47 1.85131 0.00047 0.00015 0.00592 0.00582 1.85713 D1 -0.00064 -0.00010 0.00142 -0.00437 -0.00294 -0.00358 D2 2.91140 -0.00017 0.02030 -0.00062 0.01986 2.93126 D3 -2.90411 0.00008 -0.01892 -0.00588 -0.02499 -2.92910 D4 0.00792 0.00001 -0.00003 -0.00213 -0.00218 0.00574 D5 0.54050 -0.00165 0.00686 0.01658 0.02352 0.56401 D6 -2.93965 0.00000 0.00780 0.00127 0.00910 -2.93055 D7 -2.85147 -0.00180 0.02816 0.01971 0.04779 -2.80368 D8 -0.04843 -0.00015 0.02910 0.00441 0.03338 -0.01505 D9 1.02715 0.00014 0.01702 0.01293 0.02981 1.05697 D10 -1.86722 0.00046 -0.00368 0.01191 0.00779 -1.85942 D11 -0.52713 0.00173 -0.00784 -0.01030 -0.01820 -0.54533 D12 2.91874 0.00023 -0.00796 0.00541 -0.00264 2.91610 D13 2.85565 0.00179 -0.02766 -0.01562 -0.04314 2.81250 D14 0.01833 0.00029 -0.02778 0.00009 -0.02758 -0.00925 D15 -0.99180 -0.00025 -0.01758 -0.01102 -0.02841 -1.02021 D16 1.91191 -0.00046 0.00170 -0.00768 -0.00555 1.90636 D17 0.48912 -0.00153 0.00553 0.01220 0.01773 0.50685 D18 2.64595 -0.00104 0.01143 0.02623 0.03769 2.68363 D19 -1.61854 -0.00122 0.01136 0.01840 0.02973 -1.58881 D20 -2.94008 -0.00019 0.00562 -0.00304 0.00259 -2.93749 D21 -0.78326 0.00030 0.01153 0.01099 0.02255 -0.76071 D22 1.23544 0.00012 0.01145 0.00316 0.01459 1.25003 D23 0.02347 -0.00013 0.00232 0.00015 0.00251 0.02597 D24 2.16917 0.00174 0.00834 0.03014 0.03856 2.20773 D25 -2.07093 0.00076 0.00754 0.01090 0.01845 -2.05247 D26 -2.12244 -0.00184 -0.00530 -0.02680 -0.03211 -2.15454 D27 0.02327 0.00003 0.00072 0.00319 0.00394 0.02721 D28 2.06636 -0.00095 -0.00007 -0.01604 -0.01616 2.05019 D29 2.11808 -0.00087 -0.00389 -0.00854 -0.01239 2.10569 D30 -2.01941 0.00100 0.00213 0.02146 0.02366 -1.99574 D31 0.02368 0.00002 0.00134 0.00222 0.00355 0.02724 D32 -0.55985 -0.00047 0.00018 0.00157 0.00155 -0.55830 D33 1.63072 -0.00041 0.00525 0.01148 0.01686 1.64758 D34 -2.58720 -0.00060 0.00230 0.00265 0.00499 -2.58221 D35 -0.52680 0.00158 -0.00845 -0.01461 -0.02311 -0.54991 D36 2.93524 0.00010 -0.00926 0.00028 -0.00897 2.92627 D37 -2.68445 0.00125 -0.01347 -0.02981 -0.04347 -2.72793 D38 0.77758 -0.00023 -0.01428 -0.01492 -0.02933 0.74825 D39 1.58081 0.00129 -0.01329 -0.02242 -0.03575 1.54505 D40 -1.24034 -0.00020 -0.01410 -0.00753 -0.02161 -1.26195 D41 -1.63310 0.00047 0.00029 -0.01358 -0.01349 -1.64659 D42 0.55657 0.00068 0.00460 -0.00174 0.00290 0.55947 D43 2.58373 0.00072 0.00251 -0.00337 -0.00101 2.58272 D44 -1.03722 0.00033 -0.00874 -0.00004 -0.00863 -1.04585 D45 0.89642 0.00085 -0.01508 -0.01628 -0.03078 0.86564 D46 1.04047 -0.00019 0.00934 0.00043 0.00960 1.05007 D47 -0.91595 -0.00094 0.01686 0.01735 0.03366 -0.88229 D48 -0.53133 -0.00131 0.00248 -0.01298 -0.01040 -0.54173 D49 0.48488 0.00124 -0.00718 0.01103 0.00392 0.48880 D50 2.68209 0.00271 -0.01855 0.01626 -0.00231 2.67978 D51 0.01801 -0.00015 0.00185 -0.00529 -0.00343 0.01458 D52 -0.05061 0.00026 -0.00174 0.00495 0.00317 -0.04744 D53 -2.71469 -0.00260 0.01865 -0.01660 0.00205 -2.71264 D54 0.14765 0.00045 0.00045 -0.01805 -0.01763 0.13002 D55 2.97019 0.00249 -0.01104 -0.00511 -0.01582 2.95438 D56 -1.08167 -0.00024 -0.00452 0.00486 0.00021 -1.08146 D57 2.47826 -0.00260 0.01181 -0.00742 0.00411 2.48237 D58 1.15603 0.00001 0.01111 -0.00822 0.00303 1.15906 D59 -2.47393 0.00279 -0.00872 0.01480 0.00632 -2.46761 D60 -0.17613 -0.00023 -0.00338 0.02631 0.02296 -0.15317 D61 -2.94408 -0.00263 0.01121 0.00490 0.01598 -2.92810 D62 1.76631 0.00067 -0.00571 0.03276 0.02703 1.79334 D63 -0.24969 -0.00055 -0.00259 0.03364 0.03106 -0.21863 D64 -2.28882 0.00099 -0.00251 0.04091 0.03840 -2.25041 D65 -1.61208 -0.00056 0.00982 0.01156 0.02099 -1.59108 D66 -0.36431 0.00004 -0.01102 -0.01432 -0.02494 -0.38925 D67 0.38141 -0.00015 0.00785 0.01110 0.01853 0.39995 D68 1.62918 0.00045 -0.01299 -0.01478 -0.02740 1.60178 D69 2.52604 -0.00028 0.00881 0.01242 0.02085 2.54689 D70 -2.50938 0.00032 -0.01203 -0.01346 -0.02508 -2.53446 D71 0.26007 0.00047 0.00363 -0.03677 -0.03312 0.22695 D72 -1.75619 -0.00057 0.00669 -0.03418 -0.02743 -1.78362 D73 2.29927 -0.00104 0.00354 -0.04412 -0.04055 2.25872 Item Value Threshold Converged? Maximum Force 0.006455 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.110836 0.001800 NO RMS Displacement 0.019586 0.001200 NO Predicted change in Energy=-7.452983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126202 0.547976 0.529712 2 6 0 -3.122869 1.983457 0.523433 3 6 0 -2.019243 2.631170 0.050499 4 6 0 -0.641579 2.031570 0.193451 5 6 0 -0.645524 0.490025 0.217448 6 6 0 -2.024033 -0.106528 0.057125 7 1 0 -4.069648 0.041007 0.713813 8 1 0 -4.063313 2.496400 0.708566 9 1 0 -2.044343 3.696361 -0.168887 10 1 0 0.030989 2.402027 -0.599644 11 1 0 0.045707 0.091106 -0.544508 12 1 0 -2.050637 -1.176824 -0.140813 13 1 0 -0.251348 0.145909 1.197621 14 1 0 -0.219180 2.403463 1.151332 15 6 0 -2.234143 1.907566 -2.072173 16 6 0 -2.216274 0.530131 -2.039948 17 6 0 -4.400303 1.185217 -2.320418 18 8 0 -3.538755 2.360916 -2.351590 19 1 0 -1.493484 2.660714 -2.250016 20 1 0 -1.455627 -0.203563 -2.220835 21 1 0 -4.943479 1.193588 -1.365764 22 8 0 -3.509644 0.033564 -2.317191 23 1 0 -4.992995 1.163904 -3.240973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435499 0.000000 3 C 2.407219 1.364254 0.000000 4 C 2.913328 2.503599 1.509276 0.000000 5 C 2.500927 2.908815 2.549407 1.541737 0.000000 6 C 1.366196 2.406849 2.737710 2.549750 1.510585 7 H 1.086738 2.169273 3.369434 3.998097 3.488929 8 H 2.169451 1.087114 2.151612 3.491371 3.993497 9 H 3.401586 2.139290 1.087838 2.206936 3.519451 10 H 3.831554 3.373918 2.163017 1.103896 2.186564 11 H 3.379895 3.842052 3.327157 2.186858 1.103410 12 H 2.140416 3.402688 3.812926 3.520081 2.209317 13 H 2.978682 3.475162 3.258506 2.171717 1.111094 14 H 3.504286 3.000346 2.122242 1.110973 2.171441 15 C 3.068235 2.744588 2.252892 2.772127 3.126579 16 C 2.726067 3.083017 2.970380 3.118021 2.750400 17 C 3.186323 3.218154 3.658070 4.600420 4.585022 18 O 3.429118 2.929367 2.855168 3.870315 4.297787 19 H 3.854390 3.287186 2.360014 2.663099 3.394010 20 H 3.304716 3.885069 3.675913 3.389288 2.661307 21 H 2.704097 2.739996 3.552971 4.651851 4.634002 22 O 2.918305 3.467105 3.817697 4.303621 3.851744 23 H 4.252335 4.282498 4.672244 5.610966 5.596007 6 7 8 9 10 6 C 0.000000 7 H 2.153497 0.000000 8 H 3.370203 2.455406 0.000000 9 H 3.809653 4.271139 2.507203 0.000000 10 H 3.308672 4.910683 4.299259 2.483517 0.000000 11 H 2.164450 4.303723 4.923380 4.184168 2.311625 12 H 1.088771 2.507969 4.273743 4.873270 4.165558 13 H 2.122939 3.850258 4.505004 4.205697 2.898266 14 H 3.279457 4.538582 3.870664 2.597265 1.768758 15 C 2.938474 3.822936 3.380103 2.618837 2.746572 16 C 2.200001 3.355211 3.851245 3.681771 3.260163 17 C 3.601108 3.259618 3.317756 4.060231 4.906938 18 O 3.766240 3.880789 3.107743 2.963254 3.976692 19 H 3.641704 4.720569 3.922273 2.388956 2.261563 20 H 2.349809 3.937650 4.761430 4.445952 3.409895 21 H 3.498296 2.533113 2.602855 4.012652 5.176157 22 O 2.804289 3.082312 3.940471 4.492037 4.593002 23 H 4.615862 4.213526 4.270680 4.954352 5.809474 11 12 13 14 15 11 H 0.000000 12 H 2.482997 0.000000 13 H 1.768123 2.603549 0.000000 14 H 2.879763 4.224019 2.258258 0.000000 15 C 3.291049 3.643802 4.210281 3.833664 0.000000 16 C 2.746933 2.558876 3.806628 4.205000 1.377928 17 C 4.911002 3.981313 5.538104 5.569468 2.296882 18 O 4.611502 4.429180 5.320733 4.826164 1.409118 19 H 3.446847 4.414279 4.444474 3.641319 1.071184 20 H 2.269561 2.372292 3.641190 4.438119 2.255007 21 H 5.175123 3.935466 5.448364 5.488039 2.889512 22 O 3.973189 2.886237 4.794060 5.336125 2.280092 23 H 5.814666 4.873138 6.574241 6.604405 3.087134 16 17 18 19 20 16 C 0.000000 17 C 2.297343 0.000000 18 O 2.279879 1.457911 0.000000 19 H 2.259632 3.260620 2.069620 0.000000 20 H 1.072200 3.257261 3.306520 2.864676 0.000000 21 H 2.886580 1.098396 2.075514 3.851860 3.853348 22 O 1.412887 1.455881 2.327788 3.312300 2.069904 23 H 3.091005 1.095061 2.082944 3.933067 3.927292 21 22 23 21 H 0.000000 22 O 2.075271 0.000000 23 H 1.876098 2.081195 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566171 0.677131 1.455684 2 6 0 -0.601249 -0.757596 1.424304 3 6 0 -1.044524 -1.374662 0.291199 4 6 0 -2.088555 -0.732534 -0.589473 5 6 0 -2.063035 0.808307 -0.543521 6 6 0 -0.974864 1.361608 0.346201 7 1 0 -0.030129 1.156436 2.270501 8 1 0 -0.094521 -1.297610 2.220187 9 1 0 -0.897015 -2.441582 0.138505 10 1 0 -1.995053 -1.087737 -1.630470 11 1 0 -1.984904 1.222884 -1.563097 12 1 0 -0.786274 2.429241 0.246120 13 1 0 -3.032609 1.170853 -0.139768 14 1 0 -3.080297 -1.084943 -0.233780 15 6 0 0.649725 -0.672278 -1.017119 16 6 0 0.649917 0.705250 -0.983944 17 6 0 2.351422 -0.017764 0.379844 18 8 0 1.744936 -1.166930 -0.281290 19 1 0 0.243631 -1.403762 -1.686040 20 1 0 0.270741 1.460475 -1.643848 21 1 0 2.042054 -0.036183 1.433612 22 8 0 1.760425 1.160411 -0.238393 23 1 0 3.425494 -0.020686 0.166490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9335642 1.0843278 0.9985158 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2551491849 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000413 0.002590 0.000034 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.970664966042E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9997 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 -0.000332599 0.000414843 -0.000819838 2 6 -0.000454759 -0.000378042 -0.000557468 3 6 0.002324001 0.005514861 0.018779602 4 6 -0.001893979 0.000027075 -0.000722334 5 6 -0.001977848 -0.000113319 -0.000709420 6 6 0.002277071 -0.005472435 0.020939176 7 1 0.001035450 -0.001264070 0.000143618 8 1 0.000929220 0.001141147 -0.000143766 9 1 0.000044036 0.000698495 0.000141314 10 1 0.001222156 0.000343458 -0.000127578 11 1 0.001314411 -0.000300881 -0.000215466 12 1 0.000052417 -0.000563335 0.000129104 13 1 0.000461618 -0.000733741 -0.000029661 14 1 0.000567071 0.000746405 -0.000049747 15 6 -0.001647204 -0.009460336 -0.017967514 16 6 -0.002074644 0.009172791 -0.020580596 17 6 0.002500720 0.000142263 0.000288389 18 8 -0.000436584 -0.000477909 0.000382495 19 1 -0.000801083 -0.000104429 0.000811756 20 1 -0.000656948 -0.000006857 0.001013947 21 1 -0.002925745 0.000054275 -0.001180255 22 8 -0.000001243 0.000584002 0.000326753 23 1 0.000474464 0.000035741 0.000147488 ------------------------------------------------------------------- Cartesian Forces: Max 0.020939176 RMS 0.005150582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015085319 RMS 0.001993273 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -8.27D-04 DEPred=-7.45D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 4.0363D+00 9.9707D-01 Trust test= 1.11D+00 RLast= 3.32D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00585 0.00755 0.01391 0.01550 0.01597 Eigenvalues --- 0.01849 0.01968 0.01996 0.02019 0.02230 Eigenvalues --- 0.02637 0.03378 0.03448 0.03732 0.04074 Eigenvalues --- 0.04463 0.04907 0.05015 0.05385 0.05570 Eigenvalues --- 0.06364 0.06859 0.07134 0.07271 0.08040 Eigenvalues --- 0.08718 0.09578 0.10796 0.11337 0.13288 Eigenvalues --- 0.13706 0.14776 0.15195 0.16285 0.17316 Eigenvalues --- 0.19277 0.20381 0.21260 0.26431 0.27235 Eigenvalues --- 0.28013 0.30200 0.30635 0.31693 0.31941 Eigenvalues --- 0.32354 0.32486 0.32514 0.33973 0.34138 Eigenvalues --- 0.34501 0.34958 0.34976 0.35275 0.35709 Eigenvalues --- 0.36608 0.40500 0.45560 0.51183 0.54587 Eigenvalues --- 0.591201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.11394403D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19225 -0.19225 Iteration 1 RMS(Cart)= 0.01129364 RMS(Int)= 0.00014567 Iteration 2 RMS(Cart)= 0.00010733 RMS(Int)= 0.00010009 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010009 Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000880 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000958 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001000 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71270 0.00057 -0.00053 0.00179 0.00102 2.71372 R2 2.58174 -0.00061 0.00043 0.00004 0.00042 2.58215 R3 2.05364 -0.00056 0.00139 0.00098 0.00221 2.05585 R4 2.57807 -0.00031 0.00042 0.00038 0.00075 2.57881 R5 2.05435 -0.00061 0.00124 0.00086 0.00195 2.05630 R6 2.85212 -0.00076 -0.00005 -0.00139 -0.00147 2.85065 R7 2.05572 0.00065 -0.00069 0.00190 0.00121 2.05693 R8 4.25735 0.01389 0.00000 0.00000 0.00000 4.25735 R9 2.91346 0.00120 -0.00094 0.00187 0.00099 2.91445 R10 2.08606 0.00197 -0.00079 0.00167 0.00092 2.08698 R11 2.09943 0.00042 0.00126 0.00209 0.00335 2.10278 R12 2.85459 -0.00098 0.00013 -0.00171 -0.00162 2.85298 R13 2.08514 0.00213 -0.00092 0.00227 0.00139 2.08654 R14 2.09966 0.00036 0.00126 0.00185 0.00311 2.10277 R15 2.05748 0.00053 -0.00066 0.00149 0.00083 2.05830 R16 4.15740 0.01509 0.00000 0.00000 0.00000 4.15740 R17 4.78689 0.00266 0.03021 0.03644 0.06683 4.85372 R18 4.91868 0.00237 0.02937 0.03526 0.06480 4.98348 R19 4.27373 0.00215 0.01799 0.00418 0.02228 4.29602 R20 4.28885 0.00238 0.01702 0.00496 0.02209 4.31093 R21 2.60391 -0.00378 0.00145 -0.00538 -0.00399 2.59992 R22 2.66285 -0.00056 0.00168 0.00032 0.00203 2.66487 R23 2.02424 -0.00013 0.00009 -0.00078 -0.00067 2.02357 R24 2.02616 -0.00001 0.00028 -0.00039 -0.00010 2.02607 R25 2.66997 -0.00090 0.00154 -0.00057 0.00098 2.67095 R26 2.75505 -0.00130 0.00055 -0.00302 -0.00245 2.75260 R27 2.07567 0.00344 0.00386 0.00189 0.00593 2.08160 R28 2.75122 -0.00109 0.00044 -0.00215 -0.00170 2.74951 R29 2.06937 -0.00038 0.00037 -0.00109 -0.00073 2.06864 A1 2.06653 -0.00004 -0.00117 0.00209 0.00090 2.06743 A2 2.05924 0.00027 0.00189 0.00820 0.00983 2.06908 A3 2.13587 -0.00029 0.00018 -0.00737 -0.00713 2.12874 A4 2.06936 -0.00003 -0.00108 0.00171 0.00062 2.06998 A5 2.05904 0.00019 0.00179 0.00792 0.00944 2.06849 A6 2.13511 -0.00022 0.00018 -0.00709 -0.00684 2.12827 A7 2.11410 0.00101 0.00031 0.00444 0.00470 2.11880 A8 2.11313 -0.00024 -0.00075 -0.00096 -0.00170 2.11143 A9 2.01437 -0.00027 -0.00032 -0.00145 -0.00176 2.01261 A10 1.97835 -0.00016 -0.00088 0.00188 0.00094 1.97929 A11 1.93346 0.00040 0.00541 0.00297 0.00838 1.94184 A12 1.87101 -0.00027 -0.00150 0.00023 -0.00125 1.86976 A13 1.92654 -0.00024 0.00024 -0.00190 -0.00173 1.92481 A14 1.89891 0.00033 -0.00058 0.00441 0.00382 1.90273 A15 1.84987 -0.00006 -0.00297 -0.00817 -0.01110 1.83877 A16 1.97746 -0.00005 -0.00078 0.00193 0.00107 1.97854 A17 1.92745 -0.00046 0.00011 -0.00205 -0.00202 1.92542 A18 1.89916 0.00037 -0.00063 0.00404 0.00342 1.90257 A19 1.93437 0.00053 0.00563 0.00385 0.00950 1.94387 A20 1.87032 -0.00045 -0.00168 -0.00077 -0.00244 1.86788 A21 1.84935 0.00008 -0.00294 -0.00759 -0.01049 1.83886 A22 2.10633 0.00117 -0.00007 0.00465 0.00455 2.11089 A23 2.11077 -0.00024 -0.00061 -0.00071 -0.00132 2.10945 A24 2.01508 -0.00033 -0.00012 -0.00152 -0.00163 2.01345 A25 1.51891 0.00019 -0.00556 0.00242 -0.00310 1.51581 A26 1.49136 0.00024 -0.00508 0.00333 -0.00171 1.48965 A27 1.72337 0.00203 -0.00592 -0.01097 -0.01682 1.70655 A28 1.71387 0.00220 -0.00635 -0.01026 -0.01654 1.69733 A29 1.91586 0.00047 -0.00054 0.00083 0.00027 1.91613 A30 2.34307 0.00032 0.00265 0.00754 0.01016 2.35322 A31 1.96171 -0.00008 -0.00222 -0.00753 -0.00967 1.95204 A32 2.33132 0.00060 0.00238 0.00768 0.01004 2.34135 A33 1.91226 0.00032 -0.00008 0.00037 0.00026 1.91253 A34 1.95607 0.00001 -0.00196 -0.00565 -0.00756 1.94851 A35 1.88039 0.00064 -0.00085 -0.00194 -0.00266 1.87772 A36 1.85088 -0.00023 0.00012 0.00100 0.00101 1.85189 A37 1.89396 -0.00042 -0.00091 -0.00117 -0.00208 1.89188 A38 1.88245 0.00082 -0.00038 -0.00029 -0.00056 1.88189 A39 2.05232 -0.00034 0.00269 0.00315 0.00574 2.05806 A40 1.89397 -0.00047 -0.00088 -0.00088 -0.00179 1.89218 A41 1.85817 -0.00045 0.00121 0.00012 0.00125 1.85941 A42 1.83849 0.00038 -0.00333 0.00717 0.00375 1.84224 A43 1.82951 0.00028 -0.00218 0.00700 0.00470 1.83421 A44 0.99660 -0.00036 -0.00513 -0.00055 -0.00578 0.99082 A45 2.14060 0.00085 -0.00273 -0.01853 -0.02147 2.11913 A46 2.12850 0.00073 -0.00241 -0.01874 -0.02137 2.10714 A47 1.85713 -0.00028 0.00112 0.00060 0.00164 1.85877 D1 -0.00358 0.00005 -0.00057 -0.00072 -0.00128 -0.00486 D2 2.93126 -0.00028 0.00382 0.01153 0.01548 2.94673 D3 -2.92910 0.00038 -0.00480 -0.01418 -0.01911 -2.94821 D4 0.00574 0.00005 -0.00042 -0.00193 -0.00235 0.00339 D5 0.56401 -0.00189 0.00452 -0.01681 -0.01233 0.55168 D6 -2.93055 0.00008 0.00175 -0.00902 -0.00723 -2.93777 D7 -2.80368 -0.00216 0.00919 -0.00062 0.00840 -2.79528 D8 -0.01505 -0.00020 0.00642 0.00717 0.01350 -0.00155 D9 1.05697 -0.00005 0.00573 -0.00261 0.00324 1.06021 D10 -1.85942 0.00026 0.00150 -0.01799 -0.01640 -1.87583 D11 -0.54533 0.00184 -0.00350 0.01774 0.01428 -0.53105 D12 2.91610 -0.00002 -0.00051 0.01044 0.00990 2.92599 D13 2.81250 0.00213 -0.00829 0.00300 -0.00514 2.80736 D14 -0.00925 0.00028 -0.00530 -0.00430 -0.00953 -0.01878 D15 -1.02021 -0.00011 -0.00546 0.00388 -0.00169 -1.02189 D16 1.90636 -0.00043 -0.00107 0.01782 0.01668 1.92304 D17 0.50685 -0.00172 0.00341 -0.01611 -0.01276 0.49409 D18 2.68363 -0.00185 0.00724 -0.01487 -0.00769 2.67595 D19 -1.58881 -0.00186 0.00572 -0.02291 -0.01726 -1.60606 D20 -2.93749 0.00002 0.00050 -0.00920 -0.00868 -2.94618 D21 -0.76071 -0.00010 0.00433 -0.00795 -0.00361 -0.76432 D22 1.25003 -0.00011 0.00280 -0.01599 -0.01318 1.23686 D23 0.02597 -0.00011 0.00048 -0.00060 -0.00012 0.02585 D24 2.20773 0.00019 0.00741 0.00435 0.01172 2.21945 D25 -2.05247 0.00024 0.00355 -0.00360 -0.00007 -2.05254 D26 -2.15454 -0.00033 -0.00617 -0.00447 -0.01059 -2.16514 D27 0.02721 -0.00003 0.00076 0.00049 0.00125 0.02846 D28 2.05019 0.00002 -0.00311 -0.00747 -0.01054 2.03965 D29 2.10569 -0.00031 -0.00238 0.00389 0.00152 2.10721 D30 -1.99574 -0.00002 0.00455 0.00884 0.01336 -1.98238 D31 0.02724 0.00003 0.00068 0.00089 0.00158 0.02881 D32 -0.55830 -0.00112 0.00030 0.00163 0.00184 -0.55646 D33 1.64758 -0.00121 0.00324 0.00486 0.00802 1.65560 D34 -2.58221 -0.00097 0.00096 0.00445 0.00539 -2.57681 D35 -0.54991 0.00182 -0.00444 0.01668 0.01230 -0.53761 D36 2.92627 -0.00004 -0.00172 0.00923 0.00749 2.93376 D37 -2.72793 0.00205 -0.00836 0.01490 0.00661 -2.72132 D38 0.74825 0.00019 -0.00564 0.00745 0.00180 0.75005 D39 1.54505 0.00194 -0.00687 0.02236 0.01555 1.56061 D40 -1.26195 0.00008 -0.00415 0.01491 0.01074 -1.25121 D41 -1.64659 0.00134 -0.00259 -0.00816 -0.01065 -1.65724 D42 0.55947 0.00132 0.00056 -0.00432 -0.00365 0.55582 D43 2.58272 0.00110 -0.00019 -0.00756 -0.00772 2.57500 D44 -1.04585 0.00038 -0.00166 0.01076 0.00895 -1.03690 D45 0.86564 0.00076 -0.00592 -0.00484 -0.01057 0.85506 D46 1.05007 -0.00033 0.00185 -0.01127 -0.00928 1.04079 D47 -0.88229 -0.00092 0.00647 0.00384 0.01014 -0.87215 D48 -0.54173 -0.00093 -0.00200 -0.01423 -0.01616 -0.55789 D49 0.48880 0.00081 0.00075 0.01560 0.01631 0.50511 D50 2.67978 0.00243 -0.00044 0.00424 0.00393 2.68371 D51 0.01458 -0.00006 -0.00066 -0.00015 -0.00080 0.01378 D52 -0.04744 0.00020 0.00061 0.00380 0.00443 -0.04301 D53 -2.71264 -0.00229 0.00039 -0.00058 -0.00030 -2.71295 D54 0.13002 0.00044 -0.00339 -0.00662 -0.00999 0.12003 D55 2.95438 0.00222 -0.00304 -0.00286 -0.00582 2.94856 D56 -1.08146 -0.00014 0.00004 0.01482 0.01495 -1.06651 D57 2.48237 -0.00251 0.00079 0.01285 0.01365 2.49601 D58 1.15906 -0.00001 0.00058 -0.02088 -0.02038 1.13868 D59 -2.46761 0.00259 0.00122 -0.01512 -0.01392 -2.48153 D60 -0.15317 -0.00034 0.00441 0.00687 0.01127 -0.14191 D61 -2.92810 -0.00241 0.00307 -0.00008 0.00296 -2.92514 D62 1.79334 0.00056 0.00520 0.00985 0.01515 1.80849 D63 -0.21863 -0.00057 0.00597 0.01061 0.01655 -0.20208 D64 -2.25041 0.00030 0.00738 0.01169 0.01912 -2.23129 D65 -1.59108 -0.00033 0.00404 0.00984 0.01359 -1.57749 D66 -0.38925 -0.00010 -0.00479 -0.00701 -0.01150 -0.40075 D67 0.39995 0.00013 0.00356 0.00990 0.01317 0.41312 D68 1.60178 0.00036 -0.00527 -0.00695 -0.01192 1.58986 D69 2.54689 -0.00007 0.00401 0.01075 0.01447 2.56136 D70 -2.53446 0.00017 -0.00482 -0.00610 -0.01062 -2.54508 D71 0.22695 0.00055 -0.00637 -0.01062 -0.01695 0.21000 D72 -1.78362 -0.00046 -0.00527 -0.00874 -0.01412 -1.79774 D73 2.25872 -0.00028 -0.00779 -0.01188 -0.01972 2.23900 Item Value Threshold Converged? Maximum Force 0.003054 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.053114 0.001800 NO RMS Displacement 0.011275 0.001200 NO Predicted change in Energy=-2.207978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124914 0.548442 0.524108 2 6 0 -3.121692 1.984464 0.517645 3 6 0 -2.013593 2.633175 0.055522 4 6 0 -0.636792 2.032128 0.192367 5 6 0 -0.641082 0.490049 0.215715 6 6 0 -2.019025 -0.107188 0.061233 7 1 0 -4.062666 0.031476 0.716238 8 1 0 -4.056966 2.506908 0.708373 9 1 0 -2.036500 3.700866 -0.154943 10 1 0 0.041534 2.401187 -0.597145 11 1 0 0.056836 0.093181 -0.542274 12 1 0 -2.044136 -1.179236 -0.129703 13 1 0 -0.242746 0.141270 1.194423 14 1 0 -0.208585 2.408067 1.148143 15 6 0 -2.243719 1.905319 -2.064100 16 6 0 -2.225786 0.529941 -2.034313 17 6 0 -4.408475 1.184235 -2.335257 18 8 0 -3.548314 2.359691 -2.347315 19 1 0 -1.510463 2.666314 -2.237008 20 1 0 -1.470820 -0.211026 -2.208953 21 1 0 -4.969955 1.192416 -1.387598 22 8 0 -3.518723 0.033179 -2.315837 23 1 0 -4.979347 1.164297 -3.269080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436040 0.000000 3 C 2.408468 1.364649 0.000000 4 C 2.915840 2.506552 1.508497 0.000000 5 C 2.503584 2.911677 2.549987 1.542262 0.000000 6 C 1.366417 2.408152 2.740374 2.550380 1.509730 7 H 1.087909 2.176932 3.376993 4.001707 3.488272 8 H 2.176755 1.088146 2.148845 3.491313 3.997336 9 H 3.403458 2.139171 1.088478 2.205559 3.520501 10 H 3.836178 3.379706 2.168718 1.104382 2.186128 11 H 3.386438 3.847521 3.331006 2.186398 1.104148 12 H 2.140192 3.404289 3.817029 3.520966 2.207801 13 H 2.986972 3.484785 3.262298 2.175945 1.112739 14 H 3.514626 3.010508 2.121920 1.112744 2.176067 15 C 3.052284 2.728096 2.252893 2.773073 3.125538 16 C 2.711880 3.070957 2.972546 3.120829 2.752363 17 C 3.198082 3.230360 3.681129 4.618809 4.602456 18 O 3.421252 2.920753 2.864226 3.877402 4.303102 19 H 3.836091 3.263295 2.347324 2.658450 3.392316 20 H 3.283663 3.870386 3.675857 3.390233 2.656875 21 H 2.733770 2.770083 3.591442 4.688038 4.669375 22 O 2.913052 3.463202 3.827367 4.311891 3.859832 23 H 4.266905 4.296841 4.691085 5.620723 5.605260 6 7 8 9 10 6 C 0.000000 7 H 2.150518 0.000000 8 H 3.377202 2.475451 0.000000 9 H 3.814225 4.281206 2.500626 0.000000 10 H 3.312297 4.917821 4.302704 2.490569 0.000000 11 H 2.171075 4.307894 4.930879 4.188970 2.308709 12 H 1.089208 2.501180 4.282699 4.880173 4.169886 13 H 2.121560 3.851299 4.514506 4.208214 2.897888 14 H 3.284140 4.548479 3.874688 2.590490 1.763132 15 C 2.935594 3.814463 3.366954 2.629032 2.760476 16 C 2.200000 3.344866 3.844990 3.690884 3.272271 17 C 3.622211 3.280252 3.337170 4.088210 4.929969 18 O 3.771647 3.882074 3.101231 2.981749 3.993975 19 H 3.637700 4.709328 3.896840 2.383696 2.273355 20 H 2.337746 3.915764 4.752484 4.454419 3.421812 21 H 3.534978 2.568478 2.637144 4.051779 5.215454 22 O 2.814117 3.080479 3.943968 4.507591 4.608340 23 H 4.633699 4.243388 4.298084 4.979194 5.820514 11 12 13 14 15 11 H 0.000000 12 H 2.490651 0.000000 13 H 1.763003 2.596546 0.000000 14 H 2.878655 4.227396 2.267527 0.000000 15 C 3.300356 3.646395 4.211144 3.835757 0.000000 16 C 2.761757 2.565506 3.808970 4.210045 1.375817 17 C 4.933983 4.005067 5.558752 5.592040 2.297750 18 O 4.625186 4.438959 5.328423 4.834704 1.410189 19 H 3.456814 4.417442 4.444961 3.636045 1.070830 20 H 2.281248 2.364191 3.635278 4.441056 2.257713 21 H 5.214548 3.970824 5.488009 5.529776 2.897972 22 O 3.991709 2.902332 4.802669 5.347547 2.279016 23 H 5.826310 4.895231 6.588234 6.619591 3.079732 16 17 18 19 20 16 C 0.000000 17 C 2.298435 0.000000 18 O 2.279262 1.456612 0.000000 19 H 2.262048 3.256484 2.063740 0.000000 20 H 1.072149 3.254616 3.308128 2.877750 0.000000 21 H 2.896132 1.101537 2.074765 3.855121 3.858525 22 O 1.413405 1.454980 2.326913 3.312510 2.065179 23 H 3.083692 1.094677 2.080017 3.918467 3.914734 21 22 23 21 H 0.000000 22 O 2.076423 0.000000 23 H 1.881716 2.078827 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558384 0.673159 1.453300 2 6 0 -0.594470 -0.761998 1.418191 3 6 0 -1.053312 -1.376518 0.289432 4 6 0 -2.095110 -0.729893 -0.589257 5 6 0 -2.067536 0.811320 -0.539514 6 6 0 -0.980205 1.362182 0.351298 7 1 0 -0.028406 1.160124 2.269104 8 1 0 -0.093060 -1.313795 2.210764 9 1 0 -0.915166 -2.445517 0.137969 10 1 0 -2.012294 -1.080798 -1.633129 11 1 0 -2.000442 1.226733 -1.560334 12 1 0 -0.797191 2.431772 0.257194 13 1 0 -3.037052 1.178307 -0.135106 14 1 0 -3.088438 -1.086368 -0.236519 15 6 0 0.645133 -0.668164 -1.010200 16 6 0 0.648136 0.707203 -0.975165 17 6 0 2.367909 -0.019971 0.365133 18 8 0 1.745382 -1.166625 -0.282448 19 1 0 0.237416 -1.405627 -1.670951 20 1 0 0.266760 1.471575 -1.623079 21 1 0 2.080227 -0.041402 1.428225 22 8 0 1.764525 1.159743 -0.235842 23 1 0 3.435434 -0.023859 0.122866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9397857 1.0814406 0.9937335 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0894677456 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001315 -0.001249 0.000354 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.999722345870E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9997 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 -0.000032839 0.000067562 0.000511592 2 6 0.000132927 -0.000065024 0.000638872 3 6 0.001763222 0.005209069 0.018392499 4 6 -0.000865576 -0.000235500 0.000363004 5 6 -0.000884489 0.000247766 0.000377444 6 6 0.001856786 -0.005230003 0.020407959 7 1 0.001109483 -0.000039754 -0.000423071 8 1 0.000980417 -0.000011807 -0.000609719 9 1 0.000021679 0.000440031 0.000076456 10 1 0.000320648 0.000378003 -0.000503954 11 1 0.000279013 -0.000334440 -0.000511887 12 1 0.000034051 -0.000430573 0.000145797 13 1 0.000046170 -0.000057134 -0.000290177 14 1 0.000021145 0.000016255 -0.000325417 15 6 -0.001955289 -0.007463643 -0.019002811 16 6 -0.002108629 0.007464702 -0.021067282 17 6 0.001701259 0.000209064 0.001980053 18 8 0.000095740 -0.000274683 0.000377425 19 1 -0.000079423 -0.000417405 0.000648760 20 1 -0.000174462 0.000388186 0.000753589 21 1 -0.002283431 -0.000117572 -0.002539985 22 8 0.000170872 0.000282018 0.000376970 23 1 -0.000149275 -0.000025118 0.000223883 ------------------------------------------------------------------- Cartesian Forces: Max 0.021067282 RMS 0.005061658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015746915 RMS 0.002048946 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.91D-04 DEPred=-2.21D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 4.0363D+00 4.4190D-01 Trust test= 1.32D+00 RLast= 1.47D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00542 0.00760 0.01292 0.01384 0.01598 Eigenvalues --- 0.01809 0.01895 0.01953 0.02073 0.02224 Eigenvalues --- 0.02502 0.03323 0.03389 0.03714 0.04122 Eigenvalues --- 0.04484 0.04887 0.04997 0.05355 0.05505 Eigenvalues --- 0.06490 0.06956 0.07130 0.07150 0.07863 Eigenvalues --- 0.08764 0.09830 0.10868 0.11424 0.13358 Eigenvalues --- 0.13748 0.14824 0.15224 0.16324 0.17529 Eigenvalues --- 0.19366 0.20381 0.21279 0.26669 0.27266 Eigenvalues --- 0.28401 0.30576 0.30737 0.31752 0.31937 Eigenvalues --- 0.32366 0.32513 0.33748 0.33971 0.34306 Eigenvalues --- 0.34558 0.34959 0.35009 0.35587 0.35676 Eigenvalues --- 0.36556 0.40510 0.45634 0.51252 0.54644 Eigenvalues --- 0.584591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-6.22363941D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47593 -0.41905 -0.05688 Iteration 1 RMS(Cart)= 0.00843435 RMS(Int)= 0.00017552 Iteration 2 RMS(Cart)= 0.00009705 RMS(Int)= 0.00014523 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014523 Iteration 1 RMS(Cart)= 0.00002055 RMS(Int)= 0.00001043 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00001135 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00001184 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71372 -0.00032 0.00033 -0.00186 -0.00186 2.71186 R2 2.58215 -0.00101 0.00032 -0.00115 -0.00092 2.58124 R3 2.05585 -0.00121 0.00146 -0.00145 -0.00023 2.05562 R4 2.57881 -0.00088 0.00048 -0.00149 -0.00109 2.57773 R5 2.05630 -0.00116 0.00130 -0.00132 -0.00025 2.05605 R6 2.85065 -0.00079 -0.00072 -0.00225 -0.00302 2.84763 R7 2.05693 0.00042 0.00037 0.00099 0.00136 2.05828 R8 4.25735 0.01455 0.00000 0.00000 0.00000 4.25735 R9 2.91445 0.00003 0.00019 -0.00243 -0.00216 2.91229 R10 2.08698 0.00207 0.00020 0.00193 0.00217 2.08915 R11 2.10278 -0.00027 0.00197 -0.00086 0.00110 2.10389 R12 2.85298 -0.00092 -0.00073 -0.00187 -0.00267 2.85030 R13 2.08654 0.00201 0.00039 0.00118 0.00160 2.08813 R14 2.10277 -0.00022 0.00185 -0.00061 0.00125 2.10402 R15 2.05830 0.00040 0.00020 0.00102 0.00122 2.05952 R16 4.15740 0.01575 0.00000 0.00000 0.00000 4.15740 R17 4.85372 0.00242 0.04074 0.02006 0.06103 4.91475 R18 4.98348 0.00206 0.03953 0.01455 0.05431 5.03779 R19 4.29602 0.00196 0.01593 -0.00976 0.00631 4.30233 R20 4.31093 0.00215 0.01555 -0.01232 0.00337 4.31430 R21 2.59992 -0.00224 -0.00147 -0.00229 -0.00382 2.59609 R22 2.66487 -0.00063 0.00146 0.00002 0.00151 2.66639 R23 2.02357 -0.00016 -0.00029 -0.00114 -0.00140 2.02217 R24 2.02607 -0.00014 0.00004 -0.00115 -0.00107 2.02499 R25 2.67095 -0.00076 0.00092 -0.00042 0.00055 2.67150 R26 2.75260 -0.00050 -0.00101 -0.00013 -0.00112 2.75147 R27 2.08160 0.00208 0.00397 -0.00338 0.00084 2.08245 R28 2.74951 -0.00059 -0.00068 -0.00065 -0.00130 2.74821 R29 2.06864 -0.00011 -0.00024 0.00001 -0.00023 2.06841 A1 2.06743 -0.00007 0.00008 -0.00103 -0.00090 2.06653 A2 2.06908 0.00003 0.00524 0.00225 0.00721 2.07628 A3 2.12874 -0.00008 -0.00334 -0.00224 -0.00547 2.12328 A4 2.06998 0.00001 -0.00002 -0.00099 -0.00097 2.06901 A5 2.06849 -0.00009 0.00502 0.00260 0.00733 2.07582 A6 2.12827 -0.00004 -0.00320 -0.00286 -0.00592 2.12235 A7 2.11880 0.00091 0.00233 0.00172 0.00402 2.12282 A8 2.11143 -0.00026 -0.00103 -0.00105 -0.00206 2.10937 A9 2.01261 -0.00020 -0.00093 -0.00119 -0.00210 2.01051 A10 1.97929 -0.00021 0.00019 -0.00090 -0.00076 1.97853 A11 1.94184 0.00035 0.00559 0.00160 0.00716 1.94900 A12 1.86976 -0.00015 -0.00104 0.00032 -0.00069 1.86907 A13 1.92481 -0.00031 -0.00075 0.00108 0.00028 1.92510 A14 1.90273 0.00012 0.00165 0.00033 0.00198 1.90471 A15 1.83877 0.00023 -0.00616 -0.00261 -0.00872 1.83005 A16 1.97854 -0.00006 0.00028 -0.00050 -0.00026 1.97828 A17 1.92542 -0.00051 -0.00093 -0.00027 -0.00125 1.92418 A18 1.90257 0.00019 0.00144 0.00127 0.00271 1.90529 A19 1.94387 0.00039 0.00619 0.00032 0.00649 1.95036 A20 1.86788 -0.00033 -0.00166 0.00107 -0.00057 1.86731 A21 1.83886 0.00036 -0.00586 -0.00192 -0.00773 1.83113 A22 2.11089 0.00101 0.00215 0.00163 0.00375 2.11464 A23 2.10945 -0.00025 -0.00081 -0.00098 -0.00177 2.10768 A24 2.01345 -0.00021 -0.00081 -0.00108 -0.00186 2.01159 A25 1.51581 0.00033 -0.00312 0.00611 0.00307 1.51888 A26 1.48965 0.00037 -0.00232 0.00672 0.00449 1.49413 A27 1.70655 0.00286 -0.00976 -0.00014 -0.00984 1.69671 A28 1.69733 0.00287 -0.00975 -0.00170 -0.01141 1.68593 A29 1.91613 0.00021 -0.00003 0.00037 0.00029 1.91642 A30 2.35322 0.00007 0.00562 0.00239 0.00794 2.36116 A31 1.95204 0.00049 -0.00526 0.00151 -0.00370 1.94834 A32 2.34135 0.00033 0.00548 0.00293 0.00836 2.34971 A33 1.91253 0.00030 0.00010 0.00102 0.00106 1.91359 A34 1.94851 0.00033 -0.00418 -0.00067 -0.00480 1.94371 A35 1.87772 0.00094 -0.00152 0.00468 0.00337 1.88110 A36 1.85189 -0.00034 0.00051 0.00105 0.00137 1.85326 A37 1.89188 -0.00030 -0.00126 -0.00027 -0.00155 1.89033 A38 1.88189 0.00089 -0.00038 0.00111 0.00093 1.88282 A39 2.05806 -0.00082 0.00353 -0.00517 -0.00182 2.05624 A40 1.89218 -0.00032 -0.00111 -0.00080 -0.00193 1.89025 A41 1.85941 -0.00019 0.00095 0.00056 0.00141 1.86082 A42 1.84224 -0.00017 0.00080 0.00237 0.00309 1.84532 A43 1.83421 -0.00015 0.00159 0.00377 0.00525 1.83947 A44 0.99082 -0.00085 -0.00427 -0.00249 -0.00698 0.98384 A45 2.11913 0.00133 -0.01103 -0.01432 -0.02561 2.09352 A46 2.10714 0.00117 -0.01088 -0.01405 -0.02521 2.08192 A47 1.85877 -0.00016 0.00111 0.00035 0.00136 1.86013 D1 -0.00486 0.00006 -0.00078 0.00180 0.00103 -0.00383 D2 2.94673 -0.00059 0.00850 -0.00564 0.00294 2.94967 D3 -2.94821 0.00073 -0.01052 0.00762 -0.00298 -2.95119 D4 0.00339 0.00008 -0.00124 0.00017 -0.00107 0.00232 D5 0.55168 -0.00164 -0.00453 -0.00103 -0.00562 0.54606 D6 -2.93777 0.00017 -0.00292 -0.00268 -0.00555 -2.94333 D7 -2.79528 -0.00232 0.00671 -0.00651 0.00003 -2.79525 D8 -0.00155 -0.00051 0.00832 -0.00816 0.00010 -0.00145 D9 1.06021 0.00020 0.00324 -0.00402 -0.00063 1.05958 D10 -1.87583 0.00089 -0.00736 0.00184 -0.00538 -1.88121 D11 -0.53105 0.00154 0.00576 -0.00163 0.00419 -0.52686 D12 2.92599 -0.00017 0.00456 0.00055 0.00507 2.93107 D13 2.80736 0.00222 -0.00490 0.00545 0.00070 2.80806 D14 -0.01878 0.00051 -0.00610 0.00764 0.00159 -0.01719 D15 -1.02189 -0.00038 -0.00242 0.00182 -0.00071 -1.02260 D16 1.92304 -0.00105 0.00762 -0.00565 0.00188 1.92492 D17 0.49409 -0.00148 -0.00507 0.00056 -0.00459 0.48950 D18 2.67595 -0.00178 -0.00152 0.00258 0.00097 2.67691 D19 -1.60606 -0.00141 -0.00652 0.00047 -0.00613 -1.61219 D20 -2.94618 0.00011 -0.00399 -0.00152 -0.00550 -2.95168 D21 -0.76432 -0.00018 -0.00044 0.00050 0.00006 -0.76426 D22 1.23686 0.00019 -0.00544 -0.00161 -0.00704 1.22981 D23 0.02585 -0.00007 0.00008 0.00043 0.00051 0.02636 D24 2.21945 0.00000 0.00777 0.00026 0.00796 2.22741 D25 -2.05254 0.00025 0.00102 -0.00148 -0.00047 -2.05301 D26 -2.16514 -0.00013 -0.00687 -0.00187 -0.00868 -2.17382 D27 0.02846 -0.00006 0.00082 -0.00204 -0.00123 0.02723 D28 2.03965 0.00019 -0.00594 -0.00377 -0.00966 2.02999 D29 2.10721 -0.00031 0.00002 0.00049 0.00052 2.10773 D30 -1.98238 -0.00024 0.00771 0.00031 0.00797 -1.97441 D31 0.02881 0.00001 0.00095 -0.00142 -0.00046 0.02835 D32 -0.55646 -0.00089 0.00096 0.00054 0.00143 -0.55503 D33 1.65560 -0.00114 0.00477 0.00139 0.00607 1.66167 D34 -2.57681 -0.00102 0.00285 0.00086 0.00368 -2.57313 D35 -0.53761 0.00156 0.00454 -0.00030 0.00433 -0.53328 D36 2.93376 -0.00013 0.00305 0.00128 0.00432 2.93808 D37 -2.72132 0.00198 0.00067 0.00020 0.00097 -2.72035 D38 0.75005 0.00029 -0.00081 0.00178 0.00097 0.75101 D39 1.56061 0.00154 0.00537 0.00171 0.00716 1.56777 D40 -1.25121 -0.00016 0.00388 0.00329 0.00716 -1.24405 D41 -1.65724 0.00140 -0.00583 -0.00085 -0.00656 -1.66379 D42 0.55582 0.00122 -0.00157 -0.00147 -0.00293 0.55289 D43 2.57500 0.00123 -0.00373 -0.00113 -0.00482 2.57018 D44 -1.03690 0.00010 0.00377 0.00601 0.00950 -1.02740 D45 0.85506 0.00057 -0.00678 -0.00590 -0.01244 0.84262 D46 1.04079 -0.00005 -0.00387 -0.00659 -0.01016 1.03063 D47 -0.87215 -0.00082 0.00674 0.00565 0.01214 -0.86001 D48 -0.55789 -0.00059 -0.00828 -0.00131 -0.00951 -0.56740 D49 0.50511 0.00068 0.00798 0.00815 0.01606 0.52117 D50 2.68371 0.00271 0.00174 0.01180 0.01370 2.69741 D51 0.01378 -0.00002 -0.00058 0.00308 0.00251 0.01628 D52 -0.04301 0.00010 0.00229 -0.00215 0.00015 -0.04286 D53 -2.71295 -0.00263 -0.00003 -0.01086 -0.01104 -2.72398 D54 0.12003 0.00049 -0.00576 -0.01095 -0.01667 0.10336 D55 2.94856 0.00237 -0.00367 -0.00013 -0.00377 2.94479 D56 -1.06651 -0.00048 0.00713 0.00744 0.01468 -1.05183 D57 2.49601 -0.00308 0.00673 -0.00653 0.00023 2.49624 D58 1.13868 0.00044 -0.00953 -0.00681 -0.01648 1.12220 D59 -2.48153 0.00320 -0.00627 0.00238 -0.00395 -2.48548 D60 -0.14191 -0.00047 0.00667 0.00607 0.01271 -0.12920 D61 -2.92514 -0.00255 0.00232 -0.00149 0.00082 -2.92432 D62 1.80849 0.00058 0.00875 0.01827 0.02720 1.83569 D63 -0.20208 -0.00071 0.00964 0.01429 0.02387 -0.17821 D64 -2.23129 -0.00001 0.01128 0.01480 0.02617 -2.20513 D65 -1.57749 -0.00021 0.00766 0.00493 0.01211 -1.56538 D66 -0.40075 -0.00026 -0.00689 -0.00954 -0.01595 -0.41670 D67 0.41312 0.00029 0.00732 0.00901 0.01583 0.42895 D68 1.58986 0.00024 -0.00723 -0.00547 -0.01224 1.57762 D69 2.56136 0.00000 0.00807 0.00510 0.01269 2.57405 D70 -2.54508 -0.00004 -0.00648 -0.00937 -0.01538 -2.56046 D71 0.21000 0.00069 -0.00995 -0.01253 -0.02243 0.18757 D72 -1.79774 -0.00063 -0.00828 -0.01895 -0.02742 -1.82515 D73 2.23900 0.00001 -0.01169 -0.01269 -0.02446 2.21454 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.048395 0.001800 NO RMS Displacement 0.008423 0.001200 NO Predicted change in Energy=-1.178576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123756 0.547675 0.524553 2 6 0 -3.120950 1.982711 0.518085 3 6 0 -2.012291 2.630308 0.057445 4 6 0 -0.635695 2.031573 0.188770 5 6 0 -0.639278 0.490651 0.213145 6 6 0 -2.016407 -0.106316 0.064287 7 1 0 -4.057266 0.023620 0.717435 8 1 0 -4.052390 2.511811 0.708469 9 1 0 -2.035103 3.699613 -0.148507 10 1 0 0.046990 2.401130 -0.598352 11 1 0 0.062542 0.094606 -0.542900 12 1 0 -2.040198 -1.179914 -0.121733 13 1 0 -0.236371 0.139604 1.189920 14 1 0 -0.203665 2.410585 1.142290 15 6 0 -2.246280 1.905073 -2.062651 16 6 0 -2.230039 0.531756 -2.030283 17 6 0 -4.412048 1.186004 -2.342475 18 8 0 -3.552591 2.361294 -2.338892 19 1 0 -1.517438 2.670422 -2.230339 20 1 0 -1.480958 -0.216349 -2.196122 21 1 0 -4.995564 1.193008 -1.407688 22 8 0 -3.524388 0.034614 -2.306046 23 1 0 -4.962782 1.165676 -3.288169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435053 0.000000 3 C 2.406430 1.364074 0.000000 4 C 2.916360 2.507455 1.506900 0.000000 5 C 2.504567 2.911688 2.547065 1.541119 0.000000 6 C 1.365932 2.406238 2.736636 2.548025 1.508315 7 H 1.087786 2.180474 3.378215 4.002313 3.486412 8 H 2.180371 1.088014 2.144733 3.489201 3.997470 9 H 3.401895 2.138028 1.089196 2.203283 3.518033 10 H 3.840553 3.384871 2.173300 1.105528 2.186188 11 H 3.390756 3.850357 3.330936 2.185112 1.104992 12 H 2.139240 3.402879 3.814535 3.518904 2.205789 13 H 2.991025 3.488438 3.261901 2.177454 1.113399 14 H 3.518375 3.013844 2.120446 1.113328 2.176974 15 C 3.050593 2.726036 2.252893 2.771080 3.124467 16 C 2.706690 3.064828 2.968155 3.116983 2.750487 17 C 3.207337 3.237975 3.688424 4.624180 4.609610 18 O 3.416494 2.914096 2.861350 3.873768 4.301114 19 H 3.830893 3.255462 2.341035 2.652864 3.390159 20 H 3.268729 3.859062 3.669379 3.384573 2.648177 21 H 2.766527 2.801145 3.621100 4.718086 4.700812 22 O 2.904484 3.454499 3.822324 4.307726 3.857221 23 H 4.277942 4.306676 4.695069 5.618057 5.604243 6 7 8 9 10 6 C 0.000000 7 H 2.146763 0.000000 8 H 3.378578 2.488212 0.000000 9 H 3.811919 4.283914 2.492936 0.000000 10 H 3.314210 4.922273 4.304062 2.494701 0.000000 11 H 2.175104 4.308863 4.933708 4.189479 2.307242 12 H 1.089853 2.494245 4.285672 4.879603 4.172217 13 H 2.120390 3.851744 4.518978 4.207195 2.897017 14 H 3.283735 4.552839 3.874420 2.584940 1.758622 15 C 2.936391 3.814238 3.362926 2.632284 2.765743 16 C 2.200000 3.338699 3.839576 3.689769 3.275644 17 C 3.633413 3.292424 3.345950 4.096535 4.939790 18 O 3.771502 3.880792 3.091741 2.981887 3.998506 19 H 3.636558 4.705917 3.884293 2.379334 2.276694 20 H 2.325567 3.896634 4.742549 4.453601 3.426178 21 H 3.567959 2.600772 2.665885 4.078350 5.248042 22 O 2.812889 3.070100 3.937334 4.506125 4.612089 23 H 4.640910 4.262524 4.314395 4.984938 5.818872 11 12 13 14 15 11 H 0.000000 12 H 2.494654 0.000000 13 H 1.758988 2.591399 0.000000 14 H 2.876541 4.226380 2.271716 0.000000 15 C 3.304254 3.650585 4.211393 3.833988 0.000000 16 C 2.767550 2.570684 3.807650 4.207304 1.373794 17 C 4.944854 4.019320 5.568577 5.599435 2.299111 18 O 4.629541 4.443340 5.327826 4.830772 1.410990 19 H 3.461014 4.420925 4.443461 3.628793 1.070089 20 H 2.283031 2.354633 3.625049 4.435905 2.259195 21 H 5.247741 4.002327 5.523327 5.563019 2.914545 22 O 3.997293 2.906737 4.800402 5.344480 2.278468 23 H 5.825596 4.906078 6.591287 6.620268 3.070501 16 17 18 19 20 16 C 0.000000 17 C 2.299276 0.000000 18 O 2.278506 1.456017 0.000000 19 H 2.263121 3.254972 2.061356 0.000000 20 H 1.071581 3.252584 3.310028 2.887205 0.000000 21 H 2.910843 1.101983 2.077066 3.867411 3.867864 22 O 1.413696 1.454292 2.327083 3.313769 2.061716 23 H 3.074413 1.094558 2.078284 3.905593 3.902007 21 22 23 21 H 0.000000 22 O 2.076844 0.000000 23 H 1.880965 2.076739 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556021 0.678982 1.450074 2 6 0 -0.590028 -0.755370 1.420833 3 6 0 -1.052586 -1.373631 0.296337 4 6 0 -2.093591 -0.734048 -0.585700 5 6 0 -2.069129 0.806248 -0.541700 6 6 0 -0.984673 1.361687 0.347376 7 1 0 -0.027765 1.176944 2.260172 8 1 0 -0.088344 -1.310045 2.211037 9 1 0 -0.916804 -2.444598 0.151626 10 1 0 -2.017945 -1.089172 -1.629902 11 1 0 -2.009505 1.217162 -1.565713 12 1 0 -0.807696 2.432768 0.251223 13 1 0 -3.039766 1.175915 -0.140616 14 1 0 -3.086627 -1.093428 -0.233244 15 6 0 0.644354 -0.670789 -1.008246 16 6 0 0.644961 0.702614 -0.975468 17 6 0 2.376896 -0.017261 0.354513 18 8 0 1.743401 -1.166912 -0.275545 19 1 0 0.235029 -1.415728 -1.658329 20 1 0 0.258835 1.471050 -1.614763 21 1 0 2.116786 -0.034572 1.425218 22 8 0 1.759664 1.159776 -0.235889 23 1 0 3.438170 -0.019812 0.086653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9432486 1.0815016 0.9933737 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1284434368 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001930 -0.000778 -0.000528 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.101511217040E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 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 -0.000142113 -0.000843371 0.000925181 2 6 -0.000125309 0.000794447 0.000882398 3 6 0.002045333 0.006717402 0.018174115 4 6 0.000597320 0.000080549 0.000924263 5 6 0.000515404 -0.000075529 0.000830175 6 6 0.002008790 -0.006432116 0.020394697 7 1 0.000703200 0.000516775 -0.000417802 8 1 0.000564540 -0.000582835 -0.000521984 9 1 -0.000031183 0.000286288 -0.000019896 10 1 -0.000567830 0.000257653 -0.000567592 11 1 -0.000445258 -0.000384674 -0.000652865 12 1 -0.000010140 -0.000266593 0.000045575 13 1 -0.000168339 0.000268683 -0.000217551 14 1 -0.000163624 -0.000244796 -0.000164888 15 6 -0.002793407 -0.006239887 -0.018812888 16 6 -0.002458833 0.005950685 -0.021376429 17 6 0.001198550 0.000177795 0.002234691 18 8 0.000301038 -0.000306344 0.000155448 19 1 0.000417269 -0.000438415 0.000306814 20 1 0.000384797 0.000506505 0.000246782 21 1 -0.001651512 0.000047139 -0.002627697 22 8 0.000334742 0.000209472 0.000207784 23 1 -0.000513435 0.000001166 0.000051671 ------------------------------------------------------------------- Cartesian Forces: Max 0.021376429 RMS 0.005060052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016219392 RMS 0.002098621 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.54D-04 DEPred=-1.18D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.0363D+00 3.9247D-01 Trust test= 1.31D+00 RLast= 1.31D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00455 0.00765 0.01034 0.01373 0.01600 Eigenvalues --- 0.01756 0.01881 0.01943 0.02083 0.02243 Eigenvalues --- 0.02437 0.03243 0.03402 0.03708 0.04117 Eigenvalues --- 0.04509 0.04980 0.05233 0.05341 0.05541 Eigenvalues --- 0.06502 0.07028 0.07088 0.07155 0.07772 Eigenvalues --- 0.08907 0.09753 0.11363 0.11464 0.13425 Eigenvalues --- 0.13840 0.14838 0.15230 0.16349 0.17665 Eigenvalues --- 0.19402 0.21017 0.21442 0.26732 0.27293 Eigenvalues --- 0.29337 0.30624 0.30762 0.31789 0.31984 Eigenvalues --- 0.32389 0.32515 0.33128 0.34056 0.34173 Eigenvalues --- 0.34494 0.34971 0.35000 0.35641 0.36188 Eigenvalues --- 0.36547 0.40542 0.45878 0.51265 0.54748 Eigenvalues --- 0.576431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-4.92936753D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55206 -0.42782 -0.19622 0.07198 Iteration 1 RMS(Cart)= 0.00851973 RMS(Int)= 0.00018437 Iteration 2 RMS(Cart)= 0.00010250 RMS(Int)= 0.00015329 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015329 Iteration 1 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000811 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000883 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71186 0.00058 -0.00070 0.00182 0.00077 2.71262 R2 2.58124 -0.00033 -0.00061 0.00048 -0.00022 2.58101 R3 2.05562 -0.00116 -0.00037 -0.00058 -0.00122 2.05440 R4 2.57773 -0.00002 -0.00067 0.00092 0.00017 2.57789 R5 2.05605 -0.00114 -0.00036 -0.00047 -0.00108 2.05496 R6 2.84763 -0.00010 -0.00183 0.00135 -0.00055 2.84708 R7 2.05828 0.00029 0.00116 0.00063 0.00179 2.06007 R8 4.25735 0.01496 0.00000 0.00000 0.00000 4.25735 R9 2.91229 0.00056 -0.00072 0.00122 0.00057 2.91286 R10 2.08915 0.00162 0.00161 -0.00007 0.00153 2.09067 R11 2.10389 -0.00029 0.00055 -0.00020 0.00035 2.10423 R12 2.85030 -0.00032 -0.00173 0.00097 -0.00084 2.84946 R13 2.08813 0.00185 0.00140 0.00110 0.00250 2.09064 R14 2.10402 -0.00034 0.00060 -0.00045 0.00015 2.10417 R15 2.05952 0.00026 0.00103 0.00052 0.00154 2.06107 R16 4.15740 0.01622 0.00000 0.00000 0.00000 4.15739 R17 4.91475 0.00235 0.03068 0.02490 0.05580 4.97055 R18 5.03779 0.00206 0.02704 0.02535 0.05260 5.09040 R19 4.30233 0.00206 -0.00048 -0.00424 -0.00461 4.29772 R20 4.31430 0.00235 -0.00177 -0.00329 -0.00492 4.30938 R21 2.59609 -0.00102 -0.00315 0.00045 -0.00277 2.59332 R22 2.66639 -0.00072 0.00046 0.00008 0.00059 2.66698 R23 2.02217 0.00025 -0.00089 -0.00005 -0.00090 2.02128 R24 2.02499 0.00023 -0.00071 -0.00039 -0.00106 2.02393 R25 2.67150 -0.00071 -0.00015 0.00029 0.00019 2.67169 R26 2.75147 -0.00035 -0.00113 -0.00031 -0.00140 2.75007 R27 2.08245 0.00183 -0.00024 -0.00229 -0.00228 2.08017 R28 2.74821 -0.00013 -0.00109 0.00089 -0.00016 2.74805 R29 2.06841 0.00021 -0.00035 0.00115 0.00080 2.06921 A1 2.06653 0.00004 0.00005 -0.00013 -0.00002 2.06651 A2 2.07628 -0.00033 0.00449 -0.00047 0.00381 2.08009 A3 2.12328 0.00015 -0.00397 -0.00020 -0.00401 2.11927 A4 2.06901 0.00013 -0.00005 0.00000 0.00001 2.06902 A5 2.07582 -0.00047 0.00455 -0.00107 0.00327 2.07909 A6 2.12235 0.00022 -0.00419 0.00054 -0.00347 2.11888 A7 2.12282 0.00048 0.00269 -0.00017 0.00246 2.12528 A8 2.10937 -0.00009 -0.00107 -0.00011 -0.00114 2.10823 A9 2.01051 0.00008 -0.00125 0.00070 -0.00051 2.01000 A10 1.97853 0.00005 0.00003 0.00027 0.00026 1.97880 A11 1.94900 -0.00007 0.00297 -0.00225 0.00067 1.94967 A12 1.86907 -0.00010 0.00003 0.00118 0.00122 1.87030 A13 1.92510 -0.00035 -0.00015 0.00007 -0.00001 1.92508 A14 1.90471 -0.00003 0.00179 -0.00001 0.00177 1.90648 A15 1.83005 0.00055 -0.00508 0.00088 -0.00419 1.82586 A16 1.97828 0.00010 0.00028 -0.00021 0.00004 1.97831 A17 1.92418 -0.00052 -0.00098 0.00194 0.00101 1.92519 A18 1.90529 0.00000 0.00216 -0.00148 0.00069 1.90597 A19 1.95036 0.00009 0.00265 -0.00021 0.00240 1.95276 A20 1.86731 -0.00027 0.00001 -0.00004 -0.00001 1.86730 A21 1.83113 0.00066 -0.00447 -0.00012 -0.00456 1.82657 A22 2.11464 0.00072 0.00266 0.00010 0.00271 2.11736 A23 2.10768 -0.00014 -0.00091 -0.00051 -0.00139 2.10630 A24 2.01159 -0.00003 -0.00118 0.00002 -0.00113 2.01046 A25 1.51888 0.00042 0.00339 0.00573 0.00916 1.52804 A26 1.49413 0.00048 0.00416 0.00660 0.01082 1.50495 A27 1.69671 0.00316 -0.00530 -0.00065 -0.00596 1.69075 A28 1.68593 0.00337 -0.00598 0.00168 -0.00430 1.68163 A29 1.91642 0.00023 0.00039 0.00036 0.00072 1.91713 A30 2.36116 -0.00026 0.00465 -0.00123 0.00333 2.36449 A31 1.94834 0.00072 -0.00241 0.00016 -0.00219 1.94615 A32 2.34971 0.00011 0.00497 -0.00080 0.00407 2.35378 A33 1.91359 0.00003 0.00065 -0.00001 0.00058 1.91417 A34 1.94371 0.00079 -0.00286 0.00290 0.00008 1.94380 A35 1.88110 0.00069 0.00185 0.00092 0.00300 1.88410 A36 1.85326 -0.00028 0.00084 0.00054 0.00117 1.85442 A37 1.89033 -0.00019 -0.00078 0.00004 -0.00077 1.88955 A38 1.88282 0.00097 0.00058 0.00391 0.00469 1.88751 A39 2.05624 -0.00082 -0.00130 -0.00501 -0.00652 2.04972 A40 1.89025 -0.00033 -0.00096 0.00010 -0.00087 1.88939 A41 1.86082 -0.00012 0.00048 0.00058 0.00100 1.86182 A42 1.84532 -0.00011 0.00342 0.00303 0.00643 1.85175 A43 1.83947 -0.00027 0.00430 0.00092 0.00514 1.84461 A44 0.98384 -0.00092 -0.00265 -0.00575 -0.00874 0.97511 A45 2.09352 0.00164 -0.01578 -0.01200 -0.02801 2.06551 A46 2.08192 0.00155 -0.01567 -0.01223 -0.02813 2.05379 A47 1.86013 -0.00006 0.00054 0.00075 0.00123 1.86136 D1 -0.00383 0.00003 0.00062 -0.00360 -0.00297 -0.00681 D2 2.94967 -0.00067 0.00211 -0.00662 -0.00451 2.94516 D3 -2.95119 0.00079 -0.00222 0.00091 -0.00131 -2.95249 D4 0.00232 0.00009 -0.00073 -0.00211 -0.00284 -0.00052 D5 0.54606 -0.00163 -0.00633 0.00240 -0.00399 0.54207 D6 -2.94333 0.00029 -0.00462 0.00106 -0.00352 -2.94685 D7 -2.79525 -0.00246 -0.00238 -0.00227 -0.00478 -2.80002 D8 -0.00145 -0.00055 -0.00067 -0.00360 -0.00431 -0.00576 D9 1.05958 0.00029 -0.00209 0.00112 -0.00089 1.05870 D10 -1.88121 0.00109 -0.00557 0.00577 0.00034 -1.88087 D11 -0.52686 0.00160 0.00540 0.00205 0.00751 -0.51935 D12 2.93107 -0.00023 0.00422 0.00035 0.00455 2.93562 D13 2.80806 0.00239 0.00285 0.00534 0.00831 2.81637 D14 -0.01719 0.00057 0.00168 0.00364 0.00535 -0.01184 D15 -1.02260 -0.00044 0.00144 0.00145 0.00286 -1.01974 D16 1.92492 -0.00118 0.00351 -0.00174 0.00170 1.92662 D17 0.48950 -0.00146 -0.00540 0.00105 -0.00443 0.48507 D18 2.67691 -0.00195 -0.00313 -0.00047 -0.00369 2.67322 D19 -1.61219 -0.00138 -0.00767 0.00010 -0.00764 -1.61983 D20 -2.95168 0.00024 -0.00430 0.00253 -0.00177 -2.95345 D21 -0.76426 -0.00025 -0.00204 0.00101 -0.00104 -0.76530 D22 1.22981 0.00031 -0.00657 0.00158 -0.00499 1.22483 D23 0.02636 -0.00015 0.00008 -0.00228 -0.00221 0.02415 D24 2.22741 -0.00037 0.00308 -0.00117 0.00184 2.22925 D25 -2.05301 0.00013 -0.00160 -0.00108 -0.00268 -2.05570 D26 -2.17382 0.00018 -0.00380 0.00045 -0.00330 -2.17712 D27 0.02723 -0.00003 -0.00081 0.00156 0.00075 0.02798 D28 2.02999 0.00047 -0.00548 0.00165 -0.00378 2.02622 D29 2.10773 -0.00026 0.00137 -0.00063 0.00073 2.10846 D30 -1.97441 -0.00048 0.00436 0.00048 0.00479 -1.96962 D31 0.02835 0.00002 -0.00032 0.00057 0.00026 0.02861 D32 -0.55503 -0.00097 0.00091 -0.00179 -0.00089 -0.55592 D33 1.66167 -0.00123 0.00314 -0.00309 -0.00003 1.66164 D34 -2.57313 -0.00113 0.00234 -0.00259 -0.00028 -2.57341 D35 -0.53328 0.00160 0.00558 0.00069 0.00636 -0.52692 D36 2.93808 -0.00018 0.00396 0.00205 0.00602 2.94410 D37 -2.72035 0.00214 0.00448 -0.00158 0.00301 -2.71734 D38 0.75101 0.00036 0.00287 -0.00022 0.00267 0.75368 D39 1.56777 0.00147 0.00846 -0.00131 0.00723 1.57500 D40 -1.24405 -0.00031 0.00684 0.00006 0.00689 -1.23716 D41 -1.66379 0.00143 -0.00397 -0.00066 -0.00453 -1.66833 D42 0.55289 0.00123 -0.00228 0.00041 -0.00186 0.55103 D43 2.57018 0.00133 -0.00355 0.00019 -0.00331 2.56687 D44 -1.02740 -0.00028 0.00698 0.00177 0.00841 -1.01899 D45 0.84262 0.00047 -0.00597 -0.00977 -0.01550 0.82712 D46 1.03063 0.00034 -0.00746 -0.00228 -0.00938 1.02125 D47 -0.86001 -0.00058 0.00554 0.00864 0.01395 -0.84606 D48 -0.56740 -0.00057 -0.00651 -0.00042 -0.00689 -0.57429 D49 0.52117 0.00029 0.01061 -0.00390 0.00665 0.52782 D50 2.69741 0.00272 0.00822 0.00198 0.01031 2.70772 D51 0.01628 -0.00015 0.00153 -0.00481 -0.00327 0.01301 D52 -0.04286 0.00019 0.00041 0.00424 0.00467 -0.03819 D53 -2.72398 -0.00268 -0.00628 -0.00256 -0.00892 -2.73290 D54 0.10336 0.00066 -0.00917 -0.00222 -0.01137 0.09199 D55 2.94479 0.00234 -0.00166 -0.00427 -0.00596 2.93883 D56 -1.05183 -0.00067 0.00995 -0.00233 0.00773 -1.04410 D57 2.49624 -0.00315 0.00153 -0.00007 0.00153 2.49778 D58 1.12220 0.00054 -0.01185 -0.00273 -0.01470 1.10750 D59 -2.48548 0.00330 -0.00437 0.00359 -0.00084 -2.48633 D60 -0.12920 -0.00042 0.00676 0.00988 0.01659 -0.11260 D61 -2.92432 -0.00243 -0.00033 0.00563 0.00530 -2.91902 D62 1.83569 0.00046 0.01495 0.01334 0.02851 1.86420 D63 -0.17821 -0.00085 0.01300 0.00814 0.02109 -0.15712 D64 -2.20513 -0.00023 0.01406 0.00773 0.02188 -2.18325 D65 -1.56538 -0.00024 0.00686 0.00762 0.01393 -1.55145 D66 -0.41670 -0.00018 -0.00844 -0.00824 -0.01616 -0.43286 D67 0.42895 0.00026 0.00904 0.01065 0.01915 0.44810 D68 1.57762 0.00033 -0.00626 -0.00521 -0.01094 1.56669 D69 2.57405 0.00003 0.00730 0.01042 0.01717 2.59122 D70 -2.56046 0.00010 -0.00800 -0.00544 -0.01292 -2.57338 D71 0.18757 0.00077 -0.01210 -0.01091 -0.02296 0.16461 D72 -1.82515 -0.00034 -0.01492 -0.01409 -0.02925 -1.85440 D73 2.21454 0.00025 -0.01304 -0.01054 -0.02369 2.19085 Item Value Threshold Converged? Maximum Force 0.001340 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.052049 0.001800 NO RMS Displacement 0.008522 0.001200 NO Predicted change in Energy=-8.004601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.121881 0.548840 0.525778 2 6 0 -3.119225 1.984278 0.518514 3 6 0 -2.008792 2.631805 0.061804 4 6 0 -0.632488 2.032145 0.188574 5 6 0 -0.636517 0.490883 0.210271 6 6 0 -2.014123 -0.105208 0.066931 7 1 0 -4.053307 0.021469 0.716044 8 1 0 -4.049565 2.516188 0.703086 9 1 0 -2.030965 3.702755 -0.140653 10 1 0 0.049685 2.403121 -0.599459 11 1 0 0.065246 0.094428 -0.547548 12 1 0 -2.038109 -1.180311 -0.115109 13 1 0 -0.228729 0.137228 1.184165 14 1 0 -0.195303 2.411243 1.139923 15 6 0 -2.251025 1.902634 -2.056015 16 6 0 -2.234169 0.530704 -2.027631 17 6 0 -4.416001 1.184826 -2.349014 18 8 0 -3.558108 2.360157 -2.328016 19 1 0 -1.524875 2.670998 -2.218486 20 1 0 -1.486630 -0.219158 -2.188796 21 1 0 -5.023107 1.191494 -1.430817 22 8 0 -3.529676 0.033091 -2.297574 23 1 0 -4.948263 1.165543 -3.305731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435458 0.000000 3 C 2.406861 1.364161 0.000000 4 C 2.917357 2.508986 1.506611 0.000000 5 C 2.505980 2.913603 2.547298 1.541420 0.000000 6 C 1.365814 2.406476 2.737023 2.547938 1.507869 7 H 1.087141 2.182692 3.379633 4.002879 3.485773 8 H 2.182313 1.087440 2.142280 3.489331 3.999202 9 H 3.403146 2.138217 1.090144 2.203422 3.519056 10 H 3.842310 3.386338 2.174142 1.106337 2.187051 11 H 3.393567 3.853423 3.333350 2.187111 1.106317 12 H 2.138987 3.403662 3.816331 3.519640 2.205271 13 H 2.995534 3.494231 3.263623 2.178286 1.113477 14 H 3.522864 3.019564 2.121257 1.113513 2.178693 15 C 3.042500 2.718204 2.252893 2.770310 3.120213 16 C 2.703379 3.062523 2.971726 3.119499 2.749961 17 C 3.216156 3.247071 3.701411 4.633819 4.616925 18 O 3.408123 2.904588 2.861016 3.872993 4.297997 19 H 3.819027 3.241096 2.331401 2.645454 3.382446 20 H 3.260794 3.853572 3.669583 3.383757 2.642418 21 H 2.802844 2.837809 3.659031 4.754646 4.735631 22 O 2.898899 3.450500 3.825319 4.309391 3.856064 23 H 4.289109 4.317470 4.704328 5.620238 5.604336 6 7 8 9 10 6 C 0.000000 7 H 2.143751 0.000000 8 H 3.379265 2.494755 0.000000 9 H 3.813654 4.286684 2.488891 0.000000 10 H 3.315885 4.923145 4.302703 2.495728 0.000000 11 H 2.177433 4.308650 4.935653 4.192813 2.309329 12 H 1.090669 2.489200 4.287132 4.883138 4.175460 13 H 2.120051 3.854858 4.526551 4.209059 2.897085 14 H 3.285109 4.557947 3.880357 2.584093 1.756570 15 C 2.931630 3.804117 3.350198 2.637702 2.768630 16 C 2.199999 3.331116 3.833356 3.696469 3.280490 17 C 3.642801 3.298413 3.349942 4.111596 4.948489 18 O 3.767982 3.870527 3.074647 2.986518 4.000741 19 H 3.629024 4.693020 3.864402 2.374455 2.274257 20 H 2.319383 3.883790 4.734314 4.457868 3.429665 21 H 3.602593 2.630300 2.693722 4.113863 5.281327 22 O 2.811923 3.058793 3.929378 4.512746 4.616543 23 H 4.647454 4.276040 4.324640 4.996577 5.816785 11 12 13 14 15 11 H 0.000000 12 H 2.497211 0.000000 13 H 1.757010 2.588025 0.000000 14 H 2.878033 4.227327 2.274690 0.000000 15 C 3.303058 3.649247 4.207744 3.833888 0.000000 16 C 2.769168 2.573665 3.806868 4.210320 1.372327 17 C 4.951345 4.029712 5.577998 5.611691 2.299612 18 O 4.629502 4.443228 5.325560 4.830908 1.411304 19 H 3.458211 4.418165 4.435991 3.621346 1.069614 20 H 2.280427 2.351196 3.617484 4.434738 2.259188 21 H 5.279683 4.033208 5.561984 5.603943 2.929340 22 O 3.998726 2.908654 4.798916 5.346965 2.277826 23 H 5.821522 4.914478 6.594740 6.626178 3.062708 16 17 18 19 20 16 C 0.000000 17 C 2.300338 0.000000 18 O 2.278145 1.455275 0.000000 19 H 2.262826 3.253361 2.059771 0.000000 20 H 1.071020 3.252393 3.311083 2.890562 0.000000 21 H 2.927628 1.100776 2.077730 3.879044 3.882157 22 O 1.413798 1.454206 2.327440 3.314218 2.061431 23 H 3.066409 1.094980 2.077392 3.894622 3.892023 21 22 23 21 H 0.000000 22 O 2.079304 0.000000 23 H 1.876587 2.076347 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551542 0.672008 1.452361 2 6 0 -0.586931 -0.762562 1.416353 3 6 0 -1.058071 -1.375009 0.292132 4 6 0 -2.097634 -0.729192 -0.586563 5 6 0 -2.068706 0.811169 -0.537309 6 6 0 -0.984192 1.360298 0.354855 7 1 0 -0.019453 1.168996 2.259677 8 1 0 -0.080108 -1.324246 2.197486 9 1 0 -0.927204 -2.447104 0.144148 10 1 0 -2.024941 -1.081177 -1.632892 11 1 0 -2.010583 1.226984 -1.560859 12 1 0 -0.808736 2.433078 0.265876 13 1 0 -3.038815 1.183094 -0.136817 14 1 0 -3.092063 -1.088737 -0.237639 15 6 0 0.639781 -0.664941 -1.007339 16 6 0 0.644730 0.706914 -0.971680 17 6 0 2.386483 -0.021151 0.342766 18 8 0 1.738049 -1.167123 -0.276997 19 1 0 0.225396 -1.409486 -1.653878 20 1 0 0.255343 1.480452 -1.601839 21 1 0 2.158251 -0.043443 1.419392 22 8 0 1.759162 1.159723 -0.228828 23 1 0 3.441728 -0.024411 0.050487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9462309 1.0811300 0.9920016 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1105098373 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002260 -0.000978 0.000611 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.102639961053E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9997 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 0.000258307 -0.000817140 0.000761348 2 6 0.000519447 0.000859026 0.000773656 3 6 0.001828727 0.006890282 0.018511026 4 6 0.001098902 0.000025065 0.000843524 5 6 0.001156070 0.000047059 0.000911660 6 6 0.002094362 -0.006911108 0.020713999 7 1 0.000234509 0.000749050 -0.000223984 8 1 0.000179715 -0.000774463 -0.000273594 9 1 -0.000006018 -0.000161615 -0.000015903 10 1 -0.000921038 0.000078686 -0.000480689 11 1 -0.001086869 -0.000047112 -0.000438396 12 1 -0.000008747 0.000064800 0.000012206 13 1 -0.000264406 0.000407633 -0.000095865 14 1 -0.000377169 -0.000461904 -0.000110430 15 6 -0.002991287 -0.005202791 -0.019427505 16 6 -0.002868184 0.005294063 -0.021085366 17 6 0.000830888 0.000084275 0.001630348 18 8 0.000422723 -0.000233280 0.000078181 19 1 0.000741684 -0.000359189 -0.000020020 20 1 0.000585442 0.000387562 -0.000098327 21 1 -0.001176703 -0.000089734 -0.001918961 22 8 0.000248375 0.000196242 0.000041134 23 1 -0.000498728 -0.000025405 -0.000088043 ------------------------------------------------------------------- Cartesian Forces: Max 0.021085366 RMS 0.005094311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016683875 RMS 0.002158685 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.13D-04 DEPred=-8.00D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.0363D+00 3.7490D-01 Trust test= 1.41D+00 RLast= 1.25D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00346 0.00761 0.00933 0.01360 0.01600 Eigenvalues --- 0.01718 0.01913 0.01940 0.02083 0.02251 Eigenvalues --- 0.02388 0.03166 0.03405 0.03711 0.04099 Eigenvalues --- 0.04536 0.05017 0.05330 0.05353 0.05836 Eigenvalues --- 0.06270 0.07072 0.07181 0.07205 0.07766 Eigenvalues --- 0.09047 0.09424 0.11377 0.11521 0.13478 Eigenvalues --- 0.13914 0.14855 0.15247 0.16359 0.17615 Eigenvalues --- 0.19439 0.21384 0.21493 0.27098 0.27337 Eigenvalues --- 0.28947 0.30644 0.31139 0.31819 0.32031 Eigenvalues --- 0.32509 0.32631 0.32684 0.34074 0.34189 Eigenvalues --- 0.34557 0.34973 0.35249 0.35611 0.35879 Eigenvalues --- 0.36912 0.40614 0.45871 0.51310 0.55584 Eigenvalues --- 0.586071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.59344344D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86153 -0.57446 -0.60332 0.30645 0.00981 Iteration 1 RMS(Cart)= 0.01001715 RMS(Int)= 0.00026404 Iteration 2 RMS(Cart)= 0.00016477 RMS(Int)= 0.00021089 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00021089 Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000709 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71262 0.00033 -0.00017 0.00078 0.00007 2.71270 R2 2.58101 -0.00040 -0.00061 0.00034 -0.00036 2.58065 R3 2.05440 -0.00090 -0.00189 0.00025 -0.00199 2.05241 R4 2.57789 -0.00039 -0.00043 -0.00020 -0.00071 2.57718 R5 2.05496 -0.00087 -0.00169 0.00014 -0.00185 2.05311 R6 2.84708 -0.00019 -0.00087 0.00050 -0.00041 2.84667 R7 2.06007 -0.00016 0.00159 -0.00065 0.00093 2.06101 R8 4.25735 0.01544 0.00000 0.00000 0.00000 4.25735 R9 2.91286 0.00007 -0.00040 0.00037 0.00001 2.91288 R10 2.09067 0.00149 0.00169 -0.00021 0.00145 2.09212 R11 2.10423 -0.00040 -0.00050 -0.00033 -0.00083 2.10340 R12 2.84946 -0.00031 -0.00099 0.00093 -0.00013 2.84933 R13 2.09064 0.00130 0.00222 -0.00132 0.00087 2.09150 R14 2.10417 -0.00031 -0.00056 0.00002 -0.00054 2.10362 R15 2.06107 -0.00007 0.00145 -0.00037 0.00108 2.06214 R16 4.15739 0.01668 0.00000 0.00000 0.00000 4.15740 R17 4.97055 0.00233 0.04292 0.03319 0.07639 5.04694 R18 5.09040 0.00197 0.03892 0.02733 0.06657 5.15696 R19 4.29772 0.00218 -0.01012 0.00332 -0.00674 4.29099 R20 4.30938 0.00240 -0.01113 0.00009 -0.01096 4.29843 R21 2.59332 -0.00013 -0.00230 0.00091 -0.00140 2.59192 R22 2.66698 -0.00074 0.00022 -0.00052 -0.00027 2.66670 R23 2.02128 0.00043 -0.00097 0.00015 -0.00076 2.02052 R24 2.02393 0.00045 -0.00121 0.00027 -0.00088 2.02305 R25 2.67169 -0.00067 -0.00006 -0.00062 -0.00062 2.67107 R26 2.75007 -0.00001 -0.00078 -0.00020 -0.00098 2.74909 R27 2.08017 0.00232 -0.00380 -0.00018 -0.00374 2.07643 R28 2.74805 -0.00023 0.00000 -0.00082 -0.00079 2.74726 R29 2.06921 0.00032 0.00083 0.00099 0.00182 2.07103 A1 2.06651 0.00004 -0.00050 0.00046 0.00011 2.06663 A2 2.08009 -0.00051 0.00214 -0.00219 -0.00045 2.07965 A3 2.11927 0.00033 -0.00278 0.00186 -0.00060 2.11867 A4 2.06902 0.00016 -0.00041 0.00056 0.00027 2.06929 A5 2.07909 -0.00062 0.00184 -0.00186 -0.00042 2.07868 A6 2.11888 0.00033 -0.00254 0.00113 -0.00110 2.11778 A7 2.12528 0.00048 0.00177 -0.00071 0.00098 2.12626 A8 2.10823 -0.00007 -0.00100 0.00021 -0.00074 2.10749 A9 2.01000 0.00005 -0.00047 0.00038 -0.00005 2.00995 A10 1.97880 0.00003 -0.00024 0.00022 -0.00001 1.97878 A11 1.94967 -0.00003 -0.00029 -0.00054 -0.00089 1.94878 A12 1.87030 -0.00009 0.00133 -0.00064 0.00070 1.87100 A13 1.92508 -0.00039 0.00061 0.00076 0.00144 1.92652 A14 1.90648 -0.00015 0.00091 -0.00173 -0.00085 1.90564 A15 1.82586 0.00068 -0.00245 0.00197 -0.00047 1.82539 A16 1.97831 0.00017 -0.00034 0.00061 0.00026 1.97857 A17 1.92519 -0.00059 0.00115 -0.00060 0.00063 1.92582 A18 1.90597 -0.00006 0.00032 -0.00042 -0.00013 1.90584 A19 1.95276 0.00000 0.00064 -0.00244 -0.00187 1.95089 A20 1.86730 -0.00025 0.00068 0.00072 0.00142 1.86872 A21 1.82657 0.00080 -0.00268 0.00237 -0.00029 1.82628 A22 2.11736 0.00056 0.00198 -0.00067 0.00124 2.11860 A23 2.10630 -0.00006 -0.00125 0.00049 -0.00071 2.10559 A24 2.01046 0.00006 -0.00099 0.00090 -0.00004 2.01042 A25 1.52804 0.00040 0.01004 0.00431 0.01450 1.54255 A26 1.50495 0.00045 0.01141 0.00484 0.01644 1.52139 A27 1.69075 0.00365 -0.00233 0.00194 -0.00046 1.69030 A28 1.68163 0.00366 -0.00142 0.00015 -0.00132 1.68030 A29 1.91713 -0.00002 0.00064 -0.00006 0.00050 1.91763 A30 2.36449 -0.00035 0.00180 -0.00244 -0.00065 2.36385 A31 1.94615 0.00107 0.00022 0.00249 0.00272 1.94886 A32 2.35378 -0.00010 0.00261 -0.00278 -0.00021 2.35357 A33 1.91417 0.00011 0.00072 0.00004 0.00068 1.91485 A34 1.94380 0.00084 0.00118 0.00000 0.00121 1.94501 A35 1.88410 0.00068 0.00444 0.00269 0.00735 1.89145 A36 1.85442 -0.00012 0.00107 0.00084 0.00165 1.85608 A37 1.88955 -0.00030 -0.00041 -0.00037 -0.00080 1.88875 A38 1.88751 0.00062 0.00450 -0.00028 0.00440 1.89191 A39 2.04972 -0.00056 -0.00809 -0.00233 -0.01064 2.03908 A40 1.88939 -0.00030 -0.00069 -0.00025 -0.00094 1.88844 A41 1.86182 -0.00005 0.00081 0.00027 0.00099 1.86281 A42 1.85175 -0.00043 0.00541 -0.00011 0.00543 1.85719 A43 1.84461 -0.00042 0.00456 0.00163 0.00631 1.85092 A44 0.97511 -0.00103 -0.00744 -0.00777 -0.01553 0.95958 A45 2.06551 0.00204 -0.02455 -0.01045 -0.03535 2.03016 A46 2.05379 0.00188 -0.02459 -0.00946 -0.03446 2.01933 A47 1.86136 -0.00010 0.00087 0.00020 0.00098 1.86233 D1 -0.00681 0.00008 -0.00183 0.00297 0.00113 -0.00567 D2 2.94516 -0.00062 -0.00813 0.00210 -0.00609 2.93907 D3 -2.95249 0.00082 0.00431 0.00199 0.00636 -2.94614 D4 -0.00052 0.00011 -0.00199 0.00112 -0.00087 -0.00139 D5 0.54207 -0.00164 -0.00138 -0.00274 -0.00417 0.53791 D6 -2.94685 0.00029 -0.00243 -0.00008 -0.00250 -2.94935 D7 -2.80002 -0.00249 -0.00723 -0.00221 -0.00949 -2.80952 D8 -0.00576 -0.00056 -0.00828 0.00044 -0.00783 -0.01359 D9 1.05870 0.00040 -0.00226 0.00078 -0.00140 1.05730 D10 -1.88087 0.00120 0.00386 -0.00005 0.00390 -1.87697 D11 -0.51935 0.00150 0.00333 -0.00148 0.00191 -0.51744 D12 2.93562 -0.00028 0.00227 -0.00109 0.00118 2.93679 D13 2.81637 0.00233 0.00941 -0.00025 0.00922 2.82560 D14 -0.01184 0.00055 0.00835 0.00014 0.00849 -0.00335 D15 -1.01974 -0.00060 0.00307 -0.00380 -0.00076 -1.02050 D16 1.92662 -0.00135 -0.00322 -0.00477 -0.00803 1.91859 D17 0.48507 -0.00144 -0.00127 -0.00057 -0.00193 0.48314 D18 2.67322 -0.00196 -0.00084 0.00020 -0.00073 2.67249 D19 -1.61983 -0.00121 -0.00318 0.00190 -0.00134 -1.62118 D20 -2.95345 0.00022 -0.00039 -0.00096 -0.00136 -2.95482 D21 -0.76530 -0.00030 0.00004 -0.00019 -0.00016 -0.76546 D22 1.22483 0.00045 -0.00229 0.00151 -0.00078 1.22405 D23 0.02415 -0.00006 -0.00174 0.00090 -0.00084 0.02332 D24 2.22925 -0.00041 -0.00021 -0.00238 -0.00263 2.22662 D25 -2.05570 0.00019 -0.00261 -0.00010 -0.00271 -2.05841 D26 -2.17712 0.00026 -0.00167 0.00084 -0.00079 -2.17791 D27 0.02798 -0.00008 -0.00014 -0.00244 -0.00258 0.02540 D28 2.02622 0.00051 -0.00253 -0.00016 -0.00266 2.02356 D29 2.10846 -0.00025 0.00042 -0.00096 -0.00054 2.10792 D30 -1.96962 -0.00060 0.00195 -0.00425 -0.00233 -1.97196 D31 0.02861 0.00000 -0.00044 -0.00197 -0.00241 0.02620 D32 -0.55592 -0.00081 -0.00095 -0.00038 -0.00129 -0.55721 D33 1.66164 -0.00109 -0.00099 0.00010 -0.00088 1.66076 D34 -2.57341 -0.00108 -0.00094 -0.00048 -0.00143 -2.57484 D35 -0.52692 0.00153 0.00306 0.00072 0.00387 -0.52305 D36 2.94410 -0.00027 0.00415 -0.00174 0.00243 2.94653 D37 -2.71734 0.00219 0.00121 0.00304 0.00433 -2.71301 D38 0.75368 0.00039 0.00230 0.00058 0.00290 0.75658 D39 1.57500 0.00139 0.00372 0.00105 0.00483 1.57983 D40 -1.23716 -0.00041 0.00480 -0.00141 0.00339 -1.23377 D41 -1.66833 0.00143 -0.00229 0.00251 0.00020 -1.66812 D42 0.55103 0.00120 -0.00131 0.00096 -0.00039 0.55064 D43 2.56687 0.00135 -0.00178 0.00198 0.00021 2.56708 D44 -1.01899 -0.00052 0.00723 -0.00072 0.00604 -1.01295 D45 0.82712 0.00035 -0.01328 -0.00978 -0.02265 0.80447 D46 1.02125 0.00057 -0.00816 0.00061 -0.00703 1.01422 D47 -0.84606 -0.00060 0.01196 0.01120 0.02272 -0.82334 D48 -0.57429 -0.00031 -0.00345 0.00594 0.00248 -0.57180 D49 0.52782 0.00040 0.00514 -0.00033 0.00481 0.53262 D50 2.70772 0.00276 0.01160 -0.00350 0.00807 2.71580 D51 0.01301 0.00000 -0.00181 0.00446 0.00266 0.01567 D52 -0.03819 0.00006 0.00263 -0.00416 -0.00153 -0.03972 D53 -2.73290 -0.00270 -0.01077 0.00380 -0.00694 -2.73984 D54 0.09199 0.00056 -0.01125 -0.00793 -0.01916 0.07282 D55 2.93883 0.00229 -0.00423 -0.00850 -0.01269 2.92614 D56 -1.04410 -0.00070 0.00615 -0.00054 0.00559 -1.03851 D57 2.49778 -0.00325 -0.00297 -0.00079 -0.00377 2.49401 D58 1.10750 0.00073 -0.01098 0.00460 -0.00639 1.10111 D59 -2.48633 0.00338 0.00248 -0.00346 -0.00101 -2.48734 D60 -0.11260 -0.00056 0.01416 0.00087 0.01498 -0.09762 D61 -2.91902 -0.00242 0.00371 0.00761 0.01128 -2.90774 D62 1.86420 0.00011 0.02732 0.00954 0.03712 1.90132 D63 -0.15712 -0.00088 0.01949 0.00815 0.02760 -0.12952 D64 -2.18325 -0.00033 0.01994 0.00819 0.02824 -2.15501 D65 -1.55145 -0.00030 0.01098 0.00543 0.01559 -1.53585 D66 -0.43286 -0.00021 -0.01462 -0.01036 -0.02428 -0.45714 D67 0.44810 0.00023 0.01670 0.00764 0.02358 0.47168 D68 1.56669 0.00032 -0.00890 -0.00816 -0.01629 1.55039 D69 2.59122 -0.00006 0.01365 0.00538 0.01827 2.60948 D70 -2.57338 0.00003 -0.01194 -0.01042 -0.02161 -2.59499 D71 0.16461 0.00087 -0.02054 -0.00556 -0.02606 0.13855 D72 -1.85440 -0.00016 -0.02834 -0.00897 -0.03757 -1.89198 D73 2.19085 0.00032 -0.02080 -0.00569 -0.02660 2.16425 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.064360 0.001800 NO RMS Displacement 0.010041 0.001200 NO Predicted change in Energy=-7.074322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.117393 0.547441 0.530644 2 6 0 -3.115271 1.982916 0.522967 3 6 0 -2.006068 2.630863 0.064984 4 6 0 -0.629142 2.032275 0.187415 5 6 0 -0.632057 0.491009 0.209554 6 6 0 -2.009625 -0.106373 0.072054 7 1 0 -4.048915 0.020687 0.716080 8 1 0 -4.046305 2.513628 0.701612 9 1 0 -2.029610 3.702475 -0.136470 10 1 0 0.050281 2.405247 -0.603126 11 1 0 0.065608 0.093977 -0.552406 12 1 0 -2.033393 -1.182512 -0.107287 13 1 0 -0.218326 0.138110 1.180883 14 1 0 -0.188875 2.410897 1.137016 15 6 0 -2.255861 1.902911 -2.052375 16 6 0 -2.240719 0.531777 -2.020638 17 6 0 -4.420195 1.187035 -2.357061 18 8 0 -3.563568 2.362175 -2.317604 19 1 0 -1.528019 2.669264 -2.214122 20 1 0 -1.493928 -0.218883 -2.178416 21 1 0 -5.057165 1.192564 -1.461743 22 8 0 -3.537152 0.034421 -2.284832 23 1 0 -4.930231 1.167248 -3.326887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435497 0.000000 3 C 2.406767 1.363787 0.000000 4 C 2.917864 2.509157 1.506394 0.000000 5 C 2.506627 2.913823 2.547113 1.541427 0.000000 6 C 1.365623 2.406429 2.737247 2.548108 1.507802 7 H 1.086089 2.181588 3.377894 4.002601 3.486071 8 H 2.181284 1.086460 2.140469 3.488998 3.998775 9 H 3.403315 2.137849 1.090637 2.203584 3.519432 10 H 3.843310 3.386320 2.173901 1.107103 2.188684 11 H 3.392656 3.852597 3.332987 2.187924 1.106776 12 H 2.138867 3.404059 3.817363 3.520458 2.205630 13 H 2.999158 3.496920 3.264211 2.177983 1.113190 14 H 3.523687 3.020598 2.121280 1.113073 2.177743 15 C 3.041632 2.716133 2.252892 2.771211 3.121943 16 C 2.697747 3.056235 2.968340 3.118360 2.750129 17 C 3.231906 3.260494 3.712002 4.643369 4.628386 18 O 3.406588 2.900629 2.859148 3.872313 4.299017 19 H 3.816016 3.237607 2.329019 2.642179 3.379607 20 H 3.249907 3.843715 3.662811 3.378272 2.636128 21 H 2.854559 2.886986 3.702539 4.799190 4.781945 22 O 2.892455 3.443597 3.821959 4.308126 3.856166 23 H 4.307098 4.333679 4.711443 5.621206 5.606962 6 7 8 9 10 6 C 0.000000 7 H 2.142339 0.000000 8 H 3.377693 2.492984 0.000000 9 H 3.814604 4.284856 2.486523 0.000000 10 H 3.317727 4.922381 4.300710 2.495298 0.000000 11 H 2.176392 4.306242 4.933062 4.193352 2.311878 12 H 1.091240 2.487559 4.285742 4.885076 4.178465 13 H 2.120855 3.860472 4.530586 4.209616 2.897369 14 H 3.284192 4.559626 3.883284 2.584230 1.756509 15 C 2.934460 3.797652 3.341125 2.638240 2.769648 16 C 2.200000 3.319701 3.820801 3.694317 3.281449 17 C 3.658463 3.307932 3.354866 4.119874 4.954340 18 O 3.770799 3.862818 3.061313 2.984422 4.000149 19 H 3.628044 4.685718 3.855838 2.373974 2.270692 20 H 2.311540 3.868263 4.719725 4.453487 3.428145 21 H 3.650654 2.670727 2.728948 4.149951 5.319194 22 O 2.812130 3.044268 3.914659 4.510296 4.617210 23 H 4.658846 4.293822 4.338533 5.001974 5.810079 11 12 13 14 15 11 H 0.000000 12 H 2.496669 0.000000 13 H 1.756945 2.588029 0.000000 14 H 2.878720 4.226479 2.273401 0.000000 15 C 3.303236 3.654135 4.209517 3.834410 0.000000 16 C 2.768847 2.577341 3.807201 4.208554 1.371585 17 C 4.957215 4.046365 5.592227 5.622320 2.299926 18 O 4.629423 4.448791 5.326961 4.829630 1.411158 19 H 3.454425 4.419314 4.432617 3.618036 1.069211 20 H 2.274630 2.347164 3.611024 4.428430 2.257973 21 H 5.317574 4.076609 5.613352 5.651383 2.949703 22 O 3.998090 2.912717 4.799640 5.344871 2.277499 23 H 5.814470 4.927360 6.601603 6.629747 3.052513 16 17 18 19 20 16 C 0.000000 17 C 2.300579 0.000000 18 O 2.277822 1.454758 0.000000 19 H 2.261465 3.253017 2.061182 0.000000 20 H 1.070552 3.251394 3.311290 2.888569 0.000000 21 H 2.946417 1.098797 2.081182 3.898921 3.899034 22 O 1.413472 1.453789 2.328135 3.314214 2.061614 23 H 3.056728 1.095943 2.077082 3.881925 3.879243 21 22 23 21 H 0.000000 22 O 2.080676 0.000000 23 H 1.869629 2.076017 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553197 0.679404 1.448590 2 6 0 -0.585781 -0.755422 1.419166 3 6 0 -1.057457 -1.374071 0.299027 4 6 0 -2.097950 -0.734875 -0.583031 5 6 0 -2.072386 0.805773 -0.541202 6 6 0 -0.990295 1.361888 0.349460 7 1 0 -0.016070 1.180158 2.248796 8 1 0 -0.071093 -1.311694 2.197659 9 1 0 -0.925109 -2.447305 0.157109 10 1 0 -2.024072 -1.093502 -1.627831 11 1 0 -2.012038 1.217537 -1.566756 12 1 0 -0.818818 2.435593 0.256955 13 1 0 -3.044291 1.177374 -0.145596 14 1 0 -3.091717 -1.093849 -0.233034 15 6 0 0.640475 -0.668608 -1.002845 16 6 0 0.642187 0.702576 -0.969748 17 6 0 2.397869 -0.018091 0.330591 18 8 0 1.737222 -1.167534 -0.268280 19 1 0 0.223732 -1.414606 -1.645514 20 1 0 0.247911 1.473492 -1.599285 21 1 0 2.210079 -0.035825 1.413076 22 8 0 1.754620 1.160177 -0.227456 23 1 0 3.445953 -0.019961 0.010265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9495829 1.0800083 0.9901012 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0704818759 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002232 -0.000580 -0.000658 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.103798040696E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9997 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 0.000632457 -0.000816994 0.000474197 2 6 0.000566896 0.000804880 0.000357405 3 6 0.002041437 0.007368412 0.018746122 4 6 0.001292119 0.000058897 0.000600375 5 6 0.001279307 -0.000055516 0.000608957 6 6 0.002092878 -0.007130288 0.021144727 7 1 -0.000231914 0.000481415 0.000087776 8 1 -0.000272528 -0.000535317 0.000093943 9 1 0.000035051 -0.000364095 -0.000026485 10 1 -0.001112046 -0.000182544 -0.000239330 11 1 -0.001111826 0.000109486 -0.000290862 12 1 0.000034380 0.000348203 -0.000024429 13 1 -0.000297247 0.000354504 0.000001104 14 1 -0.000312069 -0.000330165 0.000066153 15 6 -0.003082695 -0.005102527 -0.019078185 16 6 -0.002842539 0.004969714 -0.021428655 17 6 0.000243222 -0.000071279 0.000425228 18 8 0.000340964 -0.000085334 -0.000019376 19 1 0.000704599 -0.000110204 -0.000185483 20 1 0.000711538 0.000137012 -0.000384068 21 1 -0.000613136 0.000109764 -0.000761465 22 8 0.000188791 0.000049231 0.000006994 23 1 -0.000287640 -0.000007255 -0.000174644 ------------------------------------------------------------------- Cartesian Forces: Max 0.021428655 RMS 0.005131350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017042626 RMS 0.002198040 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.16D-04 DEPred=-7.07D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 4.0363D+00 4.7415D-01 Trust test= 1.64D+00 RLast= 1.58D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00269 0.00767 0.00940 0.01335 0.01599 Eigenvalues --- 0.01684 0.01912 0.01938 0.02035 0.02264 Eigenvalues --- 0.02376 0.03063 0.03435 0.03712 0.04069 Eigenvalues --- 0.04565 0.05031 0.05187 0.05357 0.05716 Eigenvalues --- 0.06269 0.07045 0.07102 0.07227 0.07456 Eigenvalues --- 0.09051 0.09271 0.10994 0.11488 0.13513 Eigenvalues --- 0.13756 0.14869 0.15263 0.16357 0.17578 Eigenvalues --- 0.19458 0.21002 0.21562 0.26943 0.27363 Eigenvalues --- 0.28685 0.30665 0.31042 0.31823 0.32003 Eigenvalues --- 0.32389 0.32524 0.33322 0.34063 0.34204 Eigenvalues --- 0.34546 0.34975 0.35533 0.35585 0.35826 Eigenvalues --- 0.37424 0.40633 0.45658 0.51348 0.55581 Eigenvalues --- 0.596371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.12348545D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92052 -0.70010 -0.83297 0.60293 0.00962 Iteration 1 RMS(Cart)= 0.00885632 RMS(Int)= 0.00012684 Iteration 2 RMS(Cart)= 0.00012414 RMS(Int)= 0.00005328 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005328 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71270 0.00050 0.00137 -0.00058 0.00069 2.71338 R2 2.58065 -0.00043 0.00017 -0.00087 -0.00069 2.57996 R3 2.05241 -0.00044 -0.00198 0.00107 -0.00096 2.05146 R4 2.57718 -0.00015 0.00004 -0.00050 -0.00047 2.57672 R5 2.05311 -0.00046 -0.00181 0.00100 -0.00087 2.05225 R6 2.84667 -0.00009 0.00137 -0.00067 0.00068 2.84735 R7 2.06101 -0.00035 0.00041 -0.00113 -0.00073 2.06028 R8 4.25735 0.01570 0.00000 0.00000 0.00000 4.25735 R9 2.91288 0.00010 0.00145 -0.00153 -0.00011 2.91277 R10 2.09212 0.00116 0.00033 -0.00149 -0.00117 2.09095 R11 2.10340 -0.00018 -0.00140 0.00022 -0.00118 2.10223 R12 2.84933 -0.00029 0.00135 -0.00104 0.00032 2.84966 R13 2.09150 0.00129 0.00036 -0.00091 -0.00057 2.09093 R14 2.10362 -0.00022 -0.00126 0.00001 -0.00125 2.10237 R15 2.06214 -0.00034 0.00058 -0.00123 -0.00066 2.06149 R16 4.15740 0.01704 0.00000 0.00000 0.00000 4.15740 R17 5.04694 0.00225 0.04460 0.02860 0.07324 5.12019 R18 5.15696 0.00201 0.03898 0.02874 0.06776 5.22473 R19 4.29099 0.00219 -0.01130 0.00353 -0.00776 4.28322 R20 4.29843 0.00250 -0.01345 0.00410 -0.00936 4.28906 R21 2.59192 0.00037 0.00048 0.00115 0.00163 2.59355 R22 2.66670 -0.00061 -0.00107 -0.00036 -0.00141 2.66529 R23 2.02052 0.00058 -0.00004 0.00035 0.00034 2.02085 R24 2.02305 0.00064 -0.00039 0.00036 -0.00002 2.02303 R25 2.67107 -0.00051 -0.00087 -0.00011 -0.00101 2.67007 R26 2.74909 -0.00002 -0.00050 -0.00020 -0.00067 2.74843 R27 2.07643 0.00305 -0.00452 0.00176 -0.00275 2.07368 R28 2.74726 -0.00003 0.00005 -0.00010 -0.00004 2.74722 R29 2.07103 0.00029 0.00200 0.00029 0.00228 2.07332 A1 2.06663 0.00005 0.00065 -0.00051 0.00016 2.06678 A2 2.07965 -0.00055 -0.00408 -0.00054 -0.00473 2.07492 A3 2.11867 0.00037 0.00198 0.00089 0.00289 2.12156 A4 2.06929 0.00013 0.00083 -0.00053 0.00033 2.06962 A5 2.07868 -0.00066 -0.00425 -0.00095 -0.00528 2.07340 A6 2.11778 0.00042 0.00191 0.00154 0.00345 2.12123 A7 2.12626 0.00039 -0.00106 -0.00078 -0.00183 2.12443 A8 2.10749 0.00001 0.00034 0.00078 0.00112 2.10860 A9 2.00995 0.00005 0.00114 -0.00024 0.00091 2.01086 A10 1.97878 0.00009 0.00050 -0.00013 0.00038 1.97917 A11 1.94878 -0.00002 -0.00514 0.00007 -0.00508 1.94370 A12 1.87100 -0.00013 0.00135 -0.00041 0.00095 1.87195 A13 1.92652 -0.00044 0.00116 -0.00130 -0.00013 1.92640 A14 1.90564 -0.00011 -0.00164 0.00037 -0.00128 1.90436 A15 1.82539 0.00067 0.00410 0.00158 0.00568 1.83107 A16 1.97857 0.00016 0.00040 -0.00039 0.00001 1.97859 A17 1.92582 -0.00065 0.00159 -0.00048 0.00113 1.92694 A18 1.90584 -0.00006 -0.00166 -0.00024 -0.00191 1.90393 A19 1.95089 0.00012 -0.00526 0.00097 -0.00431 1.94658 A20 1.86872 -0.00031 0.00167 -0.00096 0.00073 1.86945 A21 1.82628 0.00079 0.00356 0.00119 0.00474 1.83102 A22 2.11860 0.00060 -0.00060 -0.00072 -0.00133 2.11727 A23 2.10559 -0.00003 0.00014 0.00056 0.00070 2.10629 A24 2.01042 -0.00002 0.00087 -0.00045 0.00042 2.01084 A25 1.54255 0.00019 0.01352 -0.00019 0.01337 1.55592 A26 1.52139 0.00024 0.01479 0.00027 0.01510 1.53648 A27 1.69030 0.00371 0.00445 -0.00023 0.00416 1.69446 A28 1.68030 0.00394 0.00498 0.00155 0.00650 1.68680 A29 1.91763 0.00004 0.00044 -0.00007 0.00037 1.91800 A30 2.36385 -0.00035 -0.00483 -0.00064 -0.00538 2.35847 A31 1.94886 0.00096 0.00437 -0.00043 0.00397 1.95284 A32 2.35357 -0.00005 -0.00451 -0.00103 -0.00545 2.34813 A33 1.91485 -0.00004 0.00010 0.00002 0.00012 1.91497 A34 1.94501 0.00096 0.00415 0.00112 0.00530 1.95031 A35 1.89145 0.00028 0.00539 -0.00151 0.00382 1.89527 A36 1.85608 0.00002 0.00093 0.00062 0.00156 1.85764 A37 1.88875 -0.00027 0.00006 -0.00026 -0.00018 1.88858 A38 1.89191 0.00058 0.00452 0.00072 0.00519 1.89710 A39 2.03908 -0.00018 -0.01017 0.00094 -0.00921 2.02988 A40 1.88844 -0.00042 0.00014 -0.00050 -0.00035 1.88809 A41 1.86281 -0.00008 0.00026 0.00033 0.00065 1.86345 A42 1.85719 -0.00054 0.00449 -0.00084 0.00376 1.86094 A43 1.85092 -0.00073 0.00368 -0.00224 0.00159 1.85251 A44 0.95958 -0.00090 -0.01189 -0.00635 -0.01808 0.94150 A45 2.03016 0.00236 -0.02282 -0.00515 -0.02813 2.00203 A46 2.01933 0.00228 -0.02227 -0.00472 -0.02716 1.99217 A47 1.86233 -0.00008 0.00032 0.00032 0.00068 1.86302 D1 -0.00567 0.00003 -0.00023 -0.00210 -0.00233 -0.00801 D2 2.93907 -0.00057 -0.00855 -0.00157 -0.01009 2.92898 D3 -2.94614 0.00071 0.00757 -0.00131 0.00623 -2.93990 D4 -0.00139 0.00011 -0.00075 -0.00078 -0.00152 -0.00291 D5 0.53791 -0.00157 -0.00116 0.00473 0.00357 0.54147 D6 -2.94935 0.00032 0.00039 0.00254 0.00293 -2.94642 D7 -2.80952 -0.00238 -0.00989 0.00375 -0.00617 -2.81568 D8 -0.01359 -0.00049 -0.00834 0.00156 -0.00680 -0.02039 D9 1.05730 0.00049 -0.00113 0.00445 0.00336 1.06066 D10 -1.87697 0.00123 0.00712 0.00544 0.01257 -1.86440 D11 -0.51744 0.00153 0.00071 -0.00196 -0.00124 -0.51868 D12 2.93679 -0.00024 -0.00112 -0.00101 -0.00214 2.93466 D13 2.82560 0.00227 0.00994 -0.00221 0.00777 2.83337 D14 -0.00335 0.00050 0.00811 -0.00126 0.00687 0.00352 D15 -1.02050 -0.00065 0.00038 -0.00340 -0.00309 -1.02359 D16 1.91859 -0.00131 -0.00833 -0.00310 -0.01149 1.90710 D17 0.48314 -0.00139 0.00018 0.00348 0.00365 0.48679 D18 2.67249 -0.00194 -0.00200 0.00169 -0.00033 2.67217 D19 -1.62118 -0.00123 0.00100 0.00338 0.00437 -1.61681 D20 -2.95482 0.00027 0.00181 0.00276 0.00458 -2.95024 D21 -0.76546 -0.00027 -0.00037 0.00097 0.00059 -0.76487 D22 1.22405 0.00044 0.00263 0.00266 0.00529 1.22934 D23 0.02332 -0.00014 -0.00157 -0.00099 -0.00255 0.02077 D24 2.22662 -0.00037 -0.00701 -0.00038 -0.00739 2.21924 D25 -2.05841 0.00019 -0.00279 0.00064 -0.00216 -2.06057 D26 -2.17791 0.00018 0.00397 0.00006 0.00404 -2.17386 D27 0.02540 -0.00005 -0.00147 0.00066 -0.00080 0.02461 D28 2.02356 0.00051 0.00274 0.00169 0.00443 2.02799 D29 2.10792 -0.00032 -0.00067 -0.00133 -0.00198 2.10594 D30 -1.97196 -0.00055 -0.00611 -0.00072 -0.00682 -1.97878 D31 0.02620 0.00001 -0.00189 0.00030 -0.00160 0.02460 D32 -0.55721 -0.00082 -0.00228 0.00068 -0.00156 -0.55877 D33 1.66076 -0.00106 -0.00461 -0.00045 -0.00503 1.65573 D34 -2.57484 -0.00104 -0.00369 0.00023 -0.00344 -2.57828 D35 -0.52305 0.00153 0.00219 -0.00302 -0.00082 -0.52387 D36 2.94653 -0.00026 0.00084 -0.00113 -0.00029 2.94624 D37 -2.71301 0.00217 0.00400 -0.00284 0.00115 -2.71186 D38 0.75658 0.00038 0.00265 -0.00096 0.00168 0.75826 D39 1.57983 0.00134 0.00150 -0.00420 -0.00270 1.57713 D40 -1.23377 -0.00045 0.00015 -0.00232 -0.00218 -1.23595 D41 -1.66812 0.00131 0.00331 -0.00112 0.00212 -1.66600 D42 0.55064 0.00111 0.00106 -0.00127 -0.00028 0.55035 D43 2.56708 0.00126 0.00249 -0.00127 0.00119 2.56827 D44 -1.01295 -0.00067 0.00151 -0.00171 -0.00034 -1.01328 D45 0.80447 0.00051 -0.01655 -0.00672 -0.02317 0.78130 D46 1.01422 0.00075 -0.00222 0.00174 -0.00034 1.01387 D47 -0.82334 -0.00059 0.01646 0.00736 0.02376 -0.79958 D48 -0.57180 -0.00055 0.00675 -0.00105 0.00569 -0.56612 D49 0.53262 0.00028 -0.00410 -0.00224 -0.00631 0.52631 D50 2.71580 0.00271 0.00127 -0.00223 -0.00107 2.71473 D51 0.01567 -0.00014 0.00020 -0.00291 -0.00272 0.01295 D52 -0.03972 0.00016 -0.00052 0.00185 0.00131 -0.03841 D53 -2.73984 -0.00268 -0.00159 0.00117 -0.00034 -2.74018 D54 0.07282 0.00066 -0.00984 -0.00220 -0.01204 0.06079 D55 2.92614 0.00229 -0.01063 -0.00532 -0.01587 2.91026 D56 -1.03851 -0.00081 -0.00229 -0.00289 -0.00528 -1.04379 D57 2.49401 -0.00323 -0.00340 0.00119 -0.00226 2.49174 D58 1.10111 0.00072 0.00117 0.00100 0.00230 1.10341 D59 -2.48734 0.00342 0.00144 0.00148 0.00299 -2.48435 D60 -0.09762 -0.00044 0.00956 0.00680 0.01636 -0.08126 D61 -2.90774 -0.00236 0.01102 0.00681 0.01774 -2.89001 D62 1.90132 -0.00008 0.02365 0.00661 0.03026 1.93158 D63 -0.12952 -0.00090 0.01527 0.00620 0.02150 -0.10802 D64 -2.15501 -0.00030 0.01461 0.00659 0.02120 -2.13381 D65 -1.53585 -0.00035 0.00987 0.00517 0.01493 -1.52092 D66 -0.45714 -0.00004 -0.01603 -0.00501 -0.02093 -0.47807 D67 0.47168 0.00012 0.01610 0.00548 0.02153 0.49321 D68 1.55039 0.00043 -0.00980 -0.00470 -0.01434 1.53606 D69 2.60948 -0.00010 0.01269 0.00608 0.01866 2.62815 D70 -2.59499 0.00022 -0.01322 -0.00410 -0.01720 -2.61219 D71 0.13855 0.00083 -0.01515 -0.00789 -0.02306 0.11549 D72 -1.89198 0.00021 -0.02410 -0.00680 -0.03091 -1.92288 D73 2.16425 0.00032 -0.01453 -0.00812 -0.02265 2.14160 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.054566 0.001800 NO RMS Displacement 0.008876 0.001200 NO Predicted change in Energy=-4.416448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.111394 0.548323 0.539524 2 6 0 -3.109481 1.984155 0.530805 3 6 0 -2.002364 2.632189 0.068655 4 6 0 -0.625325 2.032596 0.189316 5 6 0 -0.628391 0.491356 0.209143 6 6 0 -2.006627 -0.105709 0.075128 7 1 0 -4.045342 0.026292 0.723145 8 1 0 -4.043697 2.509606 0.705564 9 1 0 -2.026466 3.702884 -0.135509 10 1 0 0.048089 2.406293 -0.605146 11 1 0 0.062565 0.094283 -0.558448 12 1 0 -2.031553 -1.181172 -0.105993 13 1 0 -0.211954 0.139171 1.178813 14 1 0 -0.183921 2.408192 1.138862 15 6 0 -2.261729 1.902127 -2.046827 16 6 0 -2.246151 0.530082 -2.017335 17 6 0 -4.423604 1.186174 -2.365975 18 8 0 -3.569098 2.361712 -2.309170 19 1 0 -1.530515 2.665012 -2.210908 20 1 0 -1.495646 -0.215956 -2.179298 21 1 0 -5.085325 1.192053 -1.490619 22 8 0 -3.543033 0.032889 -2.276736 23 1 0 -4.914965 1.166603 -3.346752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435860 0.000000 3 C 2.407107 1.363539 0.000000 4 C 2.916549 2.507986 1.506754 0.000000 5 C 2.505534 2.913369 2.547686 1.541371 0.000000 6 C 1.365258 2.406545 2.737909 2.548212 1.507973 7 H 1.085583 2.178545 3.375325 4.000844 3.486551 8 H 2.177933 1.086002 2.141897 3.489888 3.998010 9 H 3.403527 2.137973 1.090253 2.204217 3.519561 10 H 3.839877 3.382134 2.170113 1.106483 2.188076 11 H 3.389057 3.849670 3.331389 2.188470 1.106473 12 H 2.138668 3.403929 3.817470 3.520368 2.205794 13 H 2.997140 3.495646 3.263917 2.176014 1.112525 14 H 3.519719 3.018019 2.121851 1.112451 2.176279 15 C 3.040382 2.714700 2.252893 2.774018 3.122093 16 C 2.699353 3.058216 2.971471 3.123129 2.752427 17 C 3.251257 3.279487 3.725693 4.655413 4.638712 18 O 3.407775 2.901596 2.860396 3.875120 4.299755 19 H 3.813715 3.236308 2.328116 2.642044 3.375686 20 H 3.253729 3.845726 3.663603 3.379908 2.637626 21 H 2.903837 2.935565 3.742991 4.839453 4.821248 22 O 2.895393 3.446403 3.825034 4.311991 3.858099 23 H 4.328774 4.354724 4.721885 5.626255 5.610265 6 7 8 9 10 6 C 0.000000 7 H 2.143294 0.000000 8 H 3.374459 2.483377 0.000000 9 H 3.814465 4.281411 2.490088 0.000000 10 H 3.315839 4.917819 4.297830 2.491081 0.000000 11 H 2.173240 4.303720 4.928783 4.191053 2.312527 12 H 1.090893 2.490138 4.281261 4.884148 4.176598 13 H 2.121070 3.862025 4.530472 4.209507 2.896545 14 H 3.282299 4.555968 3.885345 2.587513 1.759374 15 C 2.932435 3.791144 3.334681 2.636515 2.769095 16 C 2.200001 3.316795 3.816264 3.695430 3.282984 17 C 3.670113 3.321306 3.366030 4.129780 4.958352 18 O 3.770194 3.856933 3.055444 2.983833 3.998716 19 H 3.623471 4.679302 3.853056 2.372851 2.266583 20 H 2.314237 3.870892 4.716320 4.451533 3.425969 21 H 3.689733 2.709486 2.764806 4.182968 5.348868 22 O 2.812653 3.041652 3.908824 4.511507 4.617729 23 H 4.667599 4.315162 4.357067 5.008816 5.803890 11 12 13 14 15 11 H 0.000000 12 H 2.493358 0.000000 13 H 1.759390 2.589396 0.000000 14 H 2.880241 4.224564 2.269546 0.000000 15 C 3.299380 3.650555 4.208841 3.836926 0.000000 16 C 2.765581 2.574427 3.808691 4.212086 1.372450 17 C 4.958335 4.053857 5.603547 5.634903 2.299597 18 O 4.625498 4.446354 5.326925 4.832236 1.410410 19 H 3.446328 4.413031 4.428169 3.619424 1.069388 20 H 2.269675 2.348922 3.612601 4.429104 2.256259 21 H 5.345541 4.107909 5.655455 5.693587 2.964164 22 O 3.994573 2.910437 4.800854 5.347149 2.277860 23 H 5.805197 4.932407 6.607168 6.636645 3.044744 16 17 18 19 20 16 C 0.000000 17 C 2.300719 0.000000 18 O 2.278206 1.454406 0.000000 19 H 2.259985 3.252841 2.063363 0.000000 20 H 1.070543 3.251731 3.310655 2.881353 0.000000 21 H 2.962524 1.097342 2.082564 3.914729 3.916959 22 O 1.412938 1.453766 2.329195 3.314006 2.064754 23 H 3.048784 1.097152 2.077551 3.871676 3.868612 21 22 23 21 H 0.000000 22 O 2.083341 0.000000 23 H 1.864109 2.076642 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560032 0.675586 1.450452 2 6 0 -0.592978 -0.759505 1.416946 3 6 0 -1.061732 -1.375185 0.294249 4 6 0 -2.101251 -0.731954 -0.586638 5 6 0 -2.072601 0.808520 -0.542578 6 6 0 -0.991273 1.361220 0.351422 7 1 0 -0.018912 1.169115 2.251768 8 1 0 -0.072946 -1.312983 2.193237 9 1 0 -0.928074 -2.447297 0.148090 10 1 0 -2.021593 -1.089017 -1.630891 11 1 0 -2.004078 1.222543 -1.566381 12 1 0 -0.816908 2.434281 0.260953 13 1 0 -3.044592 1.179332 -0.148313 14 1 0 -3.095697 -1.087887 -0.237444 15 6 0 0.641124 -0.666146 -0.999223 16 6 0 0.645335 0.705862 -0.964643 17 6 0 2.408762 -0.020314 0.322331 18 8 0 1.735795 -1.168090 -0.265055 19 1 0 0.222562 -1.406657 -1.647328 20 1 0 0.251394 1.474123 -1.597610 21 1 0 2.253485 -0.041789 1.408419 22 8 0 1.755712 1.160554 -0.218511 23 1 0 3.451178 -0.021979 -0.019881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518252 1.0775540 0.9873654 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9532579851 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001279 0.000322 0.000364 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.104635719751E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9997 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 0.000251668 -0.000281068 -0.000045703 2 6 0.000316034 0.000326222 -0.000035405 3 6 0.002022400 0.007117920 0.019018672 4 6 0.000726539 0.000126211 0.000122506 5 6 0.000812495 -0.000103197 0.000253492 6 6 0.002243126 -0.007176894 0.021345549 7 1 -0.000279484 0.000000379 0.000305476 8 1 -0.000261815 -0.000007455 0.000319230 9 1 0.000047501 -0.000235764 -0.000005004 10 1 -0.000506036 -0.000096539 -0.000178848 11 1 -0.000669111 0.000172270 -0.000150886 12 1 0.000035494 0.000187321 -0.000014246 13 1 -0.000088103 0.000055706 0.000086352 14 1 -0.000127271 -0.000072830 0.000082846 15 6 -0.002605102 -0.006015962 -0.019208984 16 6 -0.002705037 0.006131364 -0.021047135 17 6 -0.000240204 -0.000139651 -0.000543508 18 8 0.000236485 0.000095739 0.000011319 19 1 0.000404489 0.000069240 -0.000126006 20 1 0.000367294 -0.000143915 -0.000258184 21 1 -0.000164183 0.000014674 0.000152025 22 8 0.000120461 -0.000021079 -0.000023732 23 1 0.000062360 -0.000002689 -0.000059825 ------------------------------------------------------------------- Cartesian Forces: Max 0.021345549 RMS 0.005153213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016978974 RMS 0.002183590 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -8.38D-05 DEPred=-4.42D-05 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 4.0363D+00 4.4375D-01 Trust test= 1.90D+00 RLast= 1.48D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00258 0.00765 0.00982 0.01312 0.01596 Eigenvalues --- 0.01662 0.01928 0.01946 0.01977 0.02259 Eigenvalues --- 0.02346 0.02968 0.03450 0.03720 0.04004 Eigenvalues --- 0.04390 0.04589 0.05054 0.05371 0.05453 Eigenvalues --- 0.06589 0.06826 0.07083 0.07260 0.07418 Eigenvalues --- 0.09238 0.09339 0.10674 0.11469 0.13498 Eigenvalues --- 0.13694 0.14859 0.15258 0.16337 0.17625 Eigenvalues --- 0.19452 0.20550 0.21597 0.26791 0.27387 Eigenvalues --- 0.28836 0.30712 0.31057 0.31808 0.31987 Eigenvalues --- 0.32332 0.32526 0.33580 0.33977 0.34357 Eigenvalues --- 0.34532 0.34975 0.35454 0.35598 0.35736 Eigenvalues --- 0.36929 0.40650 0.45413 0.51356 0.55224 Eigenvalues --- 0.581571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.84247184D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31711 -0.12922 -0.47996 0.27226 0.01981 Iteration 1 RMS(Cart)= 0.00399444 RMS(Int)= 0.00005219 Iteration 2 RMS(Cart)= 0.00001885 RMS(Int)= 0.00004913 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004913 Iteration 1 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71338 0.00047 0.00004 0.00113 0.00128 2.71466 R2 2.57996 -0.00018 -0.00020 0.00045 0.00027 2.58023 R3 2.05146 -0.00028 -0.00032 0.00072 0.00046 2.05192 R4 2.57672 -0.00009 -0.00031 0.00037 0.00009 2.57680 R5 2.05225 -0.00029 -0.00030 0.00063 0.00040 2.05265 R6 2.84735 0.00002 0.00036 0.00101 0.00139 2.84874 R7 2.06028 -0.00023 -0.00060 -0.00020 -0.00080 2.05948 R8 4.25735 0.01566 0.00000 0.00000 0.00000 4.25735 R9 2.91277 0.00044 -0.00015 0.00139 0.00122 2.91399 R10 2.09095 0.00150 -0.00059 0.00001 -0.00057 2.09038 R11 2.10223 0.00000 -0.00065 0.00033 -0.00032 2.10191 R12 2.84966 -0.00008 0.00038 0.00114 0.00152 2.85118 R13 2.09093 0.00137 -0.00078 -0.00020 -0.00098 2.08996 R14 2.10237 0.00002 -0.00057 0.00030 -0.00027 2.10210 R15 2.06149 -0.00018 -0.00048 -0.00017 -0.00065 2.06084 R16 4.15740 0.01698 0.00000 0.00000 0.00000 4.15740 R17 5.12019 0.00218 0.02007 0.01523 0.03523 5.15541 R18 5.22473 0.00192 0.01755 0.01386 0.03136 5.25609 R19 4.28322 0.00217 -0.00251 -0.00124 -0.00377 4.27945 R20 4.28906 0.00241 -0.00366 -0.00205 -0.00572 4.28334 R21 2.59355 -0.00025 0.00114 0.00013 0.00128 2.59484 R22 2.66529 -0.00042 -0.00070 -0.00001 -0.00073 2.66456 R23 2.02085 0.00047 0.00025 0.00024 0.00048 2.02133 R24 2.02303 0.00061 0.00016 0.00044 0.00059 2.02362 R25 2.67007 -0.00041 -0.00050 -0.00003 -0.00053 2.66953 R26 2.74843 0.00000 0.00004 0.00046 0.00049 2.74892 R27 2.07368 0.00344 -0.00093 0.00134 0.00035 2.07402 R28 2.74722 -0.00026 -0.00009 0.00017 0.00009 2.74731 R29 2.07332 0.00003 0.00084 -0.00015 0.00069 2.07400 A1 2.06678 0.00003 0.00009 0.00041 0.00049 2.06727 A2 2.07492 -0.00038 -0.00284 -0.00021 -0.00297 2.07195 A3 2.12156 0.00024 0.00208 0.00012 0.00212 2.12368 A4 2.06962 0.00011 0.00017 0.00035 0.00050 2.07011 A5 2.07340 -0.00044 -0.00285 -0.00012 -0.00290 2.07050 A6 2.12123 0.00024 0.00202 0.00006 0.00201 2.12323 A7 2.12443 0.00059 -0.00119 -0.00040 -0.00157 2.12286 A8 2.10860 -0.00006 0.00059 0.00048 0.00106 2.10966 A9 2.01086 -0.00008 0.00047 -0.00012 0.00034 2.01120 A10 1.97917 -0.00003 0.00006 0.00012 0.00018 1.97935 A11 1.94370 0.00025 -0.00212 0.00033 -0.00177 1.94193 A12 1.87195 -0.00020 0.00009 -0.00060 -0.00051 1.87144 A13 1.92640 -0.00042 0.00023 -0.00017 0.00003 1.92643 A14 1.90436 -0.00001 -0.00112 0.00030 -0.00081 1.90355 A15 1.83107 0.00046 0.00311 0.00000 0.00310 1.83418 A16 1.97859 0.00013 0.00005 0.00026 0.00031 1.97890 A17 1.92694 -0.00067 0.00020 -0.00061 -0.00042 1.92652 A18 1.90393 0.00007 -0.00089 0.00055 -0.00033 1.90360 A19 1.94658 0.00029 -0.00255 -0.00011 -0.00265 1.94393 A20 1.86945 -0.00038 0.00051 -0.00034 0.00018 1.86962 A21 1.83102 0.00060 0.00293 0.00028 0.00322 1.83424 A22 2.11727 0.00065 -0.00106 -0.00044 -0.00148 2.11579 A23 2.10629 -0.00005 0.00053 0.00054 0.00106 2.10734 A24 2.01084 -0.00005 0.00049 0.00004 0.00052 2.01136 A25 1.55592 -0.00015 0.00423 -0.00133 0.00285 1.55877 A26 1.53648 -0.00011 0.00463 -0.00123 0.00335 1.53983 A27 1.69446 0.00356 0.00317 0.00072 0.00389 1.69835 A28 1.68680 0.00365 0.00329 0.00073 0.00403 1.69083 A29 1.91800 0.00001 0.00000 0.00000 0.00001 1.91801 A30 2.35847 -0.00006 -0.00296 -0.00010 -0.00304 2.35543 A31 1.95284 0.00074 0.00248 -0.00023 0.00223 1.95507 A32 2.34813 0.00016 -0.00312 -0.00016 -0.00327 2.34486 A33 1.91497 0.00013 -0.00002 -0.00003 -0.00003 1.91494 A34 1.95031 0.00056 0.00198 -0.00080 0.00117 1.95148 A35 1.89527 0.00029 0.00165 -0.00050 0.00108 1.89635 A36 1.85764 0.00002 0.00044 -0.00028 0.00022 1.85786 A37 1.88858 -0.00036 0.00005 -0.00014 -0.00008 1.88849 A38 1.89710 0.00033 0.00109 -0.00051 0.00052 1.89762 A39 2.02988 0.00011 -0.00298 0.00133 -0.00159 2.02829 A40 1.88809 -0.00039 0.00000 -0.00003 -0.00002 1.88807 A41 1.86345 -0.00013 0.00007 0.00032 0.00042 1.86387 A42 1.86094 -0.00068 0.00027 -0.00093 -0.00068 1.86027 A43 1.85251 -0.00073 0.00008 -0.00099 -0.00091 1.85159 A44 0.94150 -0.00068 -0.00596 -0.00260 -0.00840 0.93310 A45 2.00203 0.00259 -0.00687 -0.00211 -0.00894 1.99309 A46 1.99217 0.00244 -0.00637 -0.00136 -0.00773 1.98444 A47 1.86302 -0.00013 0.00002 0.00042 0.00047 1.86349 D1 -0.00801 0.00007 0.00032 0.00061 0.00093 -0.00708 D2 2.92898 -0.00041 -0.00308 0.00214 -0.00093 2.92805 D3 -2.93990 0.00060 0.00361 -0.00107 0.00252 -2.93738 D4 -0.00291 0.00011 0.00021 0.00046 0.00066 -0.00225 D5 0.54147 -0.00164 0.00162 -0.00085 0.00079 0.54226 D6 -2.94642 0.00024 0.00160 -0.00037 0.00123 -2.94519 D7 -2.81568 -0.00227 -0.00234 0.00083 -0.00150 -2.81718 D8 -0.02039 -0.00038 -0.00237 0.00132 -0.00106 -0.02145 D9 1.06066 0.00051 0.00107 0.00192 0.00297 1.06363 D10 -1.86440 0.00108 0.00473 0.00015 0.00485 -1.85955 D11 -0.51868 0.00152 -0.00231 -0.00007 -0.00239 -0.52107 D12 2.93466 -0.00020 -0.00189 0.00010 -0.00179 2.93287 D13 2.83337 0.00210 0.00176 -0.00162 0.00013 2.83350 D14 0.00352 0.00038 0.00218 -0.00145 0.00074 0.00426 D15 -1.02359 -0.00070 -0.00194 -0.00284 -0.00478 -1.02838 D16 1.90710 -0.00121 -0.00568 -0.00123 -0.00691 1.90019 D17 0.48679 -0.00145 0.00218 -0.00037 0.00183 0.48862 D18 2.67217 -0.00185 0.00082 -0.00024 0.00059 2.67276 D19 -1.61681 -0.00129 0.00349 -0.00041 0.00309 -1.61373 D20 -2.95024 0.00017 0.00182 -0.00043 0.00140 -2.94884 D21 -0.76487 -0.00022 0.00046 -0.00030 0.00016 -0.76470 D22 1.22934 0.00034 0.00313 -0.00047 0.00266 1.23200 D23 0.02077 -0.00006 -0.00033 0.00015 -0.00018 0.02058 D24 2.21924 -0.00011 -0.00353 -0.00029 -0.00382 2.21541 D25 -2.06057 0.00029 -0.00040 0.00002 -0.00038 -2.06095 D26 -2.17386 -0.00003 0.00227 -0.00025 0.00201 -2.17185 D27 0.02461 -0.00008 -0.00093 -0.00069 -0.00163 0.02298 D28 2.02799 0.00032 0.00220 -0.00037 0.00182 2.02981 D29 2.10594 -0.00034 -0.00096 -0.00032 -0.00127 2.10466 D30 -1.97878 -0.00039 -0.00416 -0.00076 -0.00491 -1.98369 D31 0.02460 0.00001 -0.00103 -0.00044 -0.00147 0.02313 D32 -0.55877 -0.00083 -0.00051 -0.00011 -0.00061 -0.55939 D33 1.65573 -0.00101 -0.00187 0.00018 -0.00169 1.65404 D34 -2.57828 -0.00097 -0.00135 0.00044 -0.00090 -2.57918 D35 -0.52387 0.00155 -0.00148 0.00050 -0.00100 -0.52487 D36 2.94624 -0.00023 -0.00148 -0.00006 -0.00155 2.94469 D37 -2.71186 0.00211 0.00028 0.00121 0.00147 -2.71039 D38 0.75826 0.00033 0.00028 0.00065 0.00092 0.75918 D39 1.57713 0.00145 -0.00220 0.00112 -0.00110 1.57603 D40 -1.23595 -0.00033 -0.00221 0.00056 -0.00164 -1.23759 D41 -1.66600 0.00132 0.00216 0.00041 0.00256 -1.66344 D42 0.55035 0.00119 0.00044 0.00019 0.00063 0.55098 D43 2.56827 0.00123 0.00148 -0.00010 0.00136 2.56963 D44 -1.01328 -0.00062 -0.00162 -0.00125 -0.00278 -1.01607 D45 0.78130 0.00062 -0.00683 -0.00243 -0.00936 0.77194 D46 1.01387 0.00068 0.00151 0.00139 0.00281 1.01669 D47 -0.79958 -0.00085 0.00749 0.00392 0.01151 -0.78807 D48 -0.56612 -0.00058 0.00447 0.00061 0.00509 -0.56103 D49 0.52631 0.00062 -0.00336 0.00032 -0.00303 0.52328 D50 2.71473 0.00264 -0.00210 -0.00269 -0.00479 2.70994 D51 0.01295 -0.00002 0.00054 0.00047 0.00102 0.01397 D52 -0.03841 0.00008 -0.00124 -0.00149 -0.00273 -0.04114 D53 -2.74018 -0.00259 0.00141 0.00167 0.00308 -2.73711 D54 0.06079 0.00053 -0.00376 -0.00239 -0.00616 0.05463 D55 2.91026 0.00230 -0.00560 -0.00327 -0.00886 2.90140 D56 -1.04379 -0.00072 -0.00317 -0.00039 -0.00358 -1.04737 D57 2.49174 -0.00320 -0.00188 0.00078 -0.00111 2.49063 D58 1.10341 0.00073 0.00415 0.00194 0.00610 1.10951 D59 -2.48435 0.00335 0.00108 -0.00112 -0.00004 -2.48439 D60 -0.08126 -0.00050 0.00290 0.00163 0.00454 -0.07672 D61 -2.89001 -0.00243 0.00618 0.00390 0.01010 -2.87991 D62 1.93158 -0.00027 0.00770 0.00235 0.00998 1.94156 D63 -0.10802 -0.00081 0.00537 0.00333 0.00872 -0.09930 D64 -2.13381 -0.00019 0.00512 0.00358 0.00867 -2.12514 D65 -1.52092 -0.00044 0.00336 0.00144 0.00497 -1.51595 D66 -0.47807 0.00010 -0.00616 -0.00240 -0.00874 -0.48682 D67 0.49321 -0.00009 0.00535 0.00057 0.00608 0.49929 D68 1.53606 0.00045 -0.00417 -0.00326 -0.00763 1.52843 D69 2.62815 -0.00026 0.00408 0.00108 0.00534 2.63349 D70 -2.61219 0.00028 -0.00544 -0.00276 -0.00837 -2.62056 D71 0.11549 0.00080 -0.00506 -0.00305 -0.00812 0.10737 D72 -1.92288 0.00029 -0.00777 -0.00207 -0.00976 -1.93265 D73 2.14160 0.00019 -0.00478 -0.00337 -0.00811 2.13349 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.021970 0.001800 NO RMS Displacement 0.003994 0.001200 NO Predicted change in Energy=-1.443126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.109088 0.547334 0.544555 2 6 0 -3.107341 1.983842 0.535711 3 6 0 -2.002238 2.632559 0.069579 4 6 0 -0.624329 2.032873 0.188999 5 6 0 -0.626919 0.490995 0.209381 6 6 0 -2.005701 -0.107274 0.077288 7 1 0 -4.044501 0.027927 0.729592 8 1 0 -4.042972 2.506553 0.712432 9 1 0 -2.027042 3.702496 -0.136201 10 1 0 0.046179 2.406403 -0.607577 11 1 0 0.060143 0.094450 -0.561228 12 1 0 -2.030730 -1.182213 -0.104845 13 1 0 -0.208959 0.139663 1.178542 14 1 0 -0.182985 2.408035 1.138546 15 6 0 -2.263196 1.903046 -2.045898 16 6 0 -2.248177 0.530364 -2.014272 17 6 0 -4.424397 1.186922 -2.371055 18 8 0 -3.570171 2.362669 -2.308058 19 1 0 -1.529617 2.663226 -2.213584 20 1 0 -1.496383 -0.214040 -2.179790 21 1 0 -5.094988 1.193283 -1.502245 22 8 0 -3.544913 0.033432 -2.273367 23 1 0 -4.907606 1.166609 -3.356263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436536 0.000000 3 C 2.408087 1.363586 0.000000 4 C 2.916723 2.507580 1.507487 0.000000 5 C 2.505330 2.913344 2.548989 1.542015 0.000000 6 C 1.365399 2.407598 2.739847 2.549686 1.508779 7 H 1.085827 2.177490 3.374991 4.001203 3.487824 8 H 2.176893 1.086215 2.143300 3.490770 3.998118 9 H 3.404306 2.138290 1.089828 2.204767 3.520442 10 H 3.839173 3.380880 2.169262 1.106182 2.188439 11 H 3.387017 3.847860 3.330665 2.188339 1.105957 12 H 2.139138 3.404895 3.818864 3.521518 2.206593 13 H 2.996478 3.494974 3.264993 2.176229 1.112384 14 H 3.518112 3.015826 2.121977 1.112282 2.176112 15 C 3.043671 2.717317 2.252893 2.774437 3.123711 16 C 2.699825 3.058296 2.970209 3.122310 2.752210 17 C 3.261884 3.289225 3.730068 4.659401 4.643684 18 O 3.412542 2.905984 2.860841 3.875828 4.301558 19 H 3.818253 3.241820 2.331768 2.643728 3.377012 20 H 3.256158 3.847053 3.663151 3.379388 2.638405 21 H 2.924113 2.954486 3.755961 4.853041 4.835960 22 O 2.897365 3.447678 3.824226 4.311707 3.858509 23 H 4.339879 4.365351 4.725099 5.627233 5.612000 6 7 8 9 10 6 C 0.000000 7 H 2.144875 0.000000 8 H 3.374311 2.478686 0.000000 9 H 3.815807 4.280444 2.492876 0.000000 10 H 3.316297 4.917198 4.298094 2.490040 0.000000 11 H 2.171660 4.303341 4.927068 4.189867 2.312459 12 H 1.090547 2.493190 4.280661 4.884812 4.176656 13 H 2.121796 3.863344 4.529799 4.210434 2.897140 14 H 3.282582 4.554499 3.884685 2.588659 1.761098 15 C 2.935235 3.793740 3.337695 2.634527 2.766830 16 C 2.200001 3.317833 3.815957 3.693030 3.280607 17 C 3.676876 3.331907 3.375618 4.131585 4.958128 18 O 3.773336 3.860483 3.060654 2.982172 3.996441 19 H 3.626351 4.683133 3.860449 2.375507 2.264586 20 H 2.316291 3.875043 4.717170 4.449395 3.423167 21 H 3.705411 2.728126 2.781404 4.192197 5.357582 22 O 2.813281 3.044238 3.908885 4.509262 4.615386 23 H 4.672590 4.328482 4.370048 5.009708 5.799340 11 12 13 14 15 11 H 0.000000 12 H 2.491969 0.000000 13 H 1.761039 2.591002 0.000000 14 H 2.881149 4.224934 2.268873 0.000000 15 C 3.297448 3.652472 4.210275 3.837053 0.000000 16 C 2.762191 2.574125 3.808559 4.210811 1.373128 17 C 4.957828 4.059328 5.609483 5.638971 2.299858 18 O 4.623355 4.448620 5.328779 4.832616 1.410024 19 H 3.443287 4.414216 4.429337 3.621508 1.069641 20 H 2.266645 2.351230 3.613995 4.428504 2.255656 21 H 5.354280 4.121332 5.671861 5.707642 2.969573 22 O 3.991437 2.910847 4.801620 5.346256 2.278156 23 H 5.800023 4.936101 6.610322 6.638260 3.041759 16 17 18 19 20 16 C 0.000000 17 C 2.300933 0.000000 18 O 2.278447 1.454665 0.000000 19 H 2.259459 3.253309 2.064733 0.000000 20 H 1.070854 3.251545 3.310058 2.877657 0.000000 21 H 2.967485 1.097526 2.083714 3.921557 3.922956 22 O 1.412656 1.453813 2.329632 3.313730 2.065545 23 H 3.046031 1.097515 2.077986 3.867349 3.863511 21 22 23 21 H 0.000000 22 O 2.083894 0.000000 23 H 1.863654 2.076941 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565761 0.680168 1.449470 2 6 0 -0.597380 -0.755712 1.419776 3 6 0 -1.060806 -1.375506 0.297074 4 6 0 -2.100070 -0.735319 -0.587577 5 6 0 -2.073360 0.805944 -0.547528 6 6 0 -0.993906 1.363062 0.347353 7 1 0 -0.025508 1.173592 2.251767 8 1 0 -0.077671 -1.304010 2.200247 9 1 0 -0.924572 -2.447172 0.153207 10 1 0 -2.016009 -1.095021 -1.630259 11 1 0 -1.999727 1.216640 -1.571759 12 1 0 -0.819551 2.435481 0.253486 13 1 0 -3.046590 1.176229 -0.156236 14 1 0 -3.094379 -1.090668 -0.237936 15 6 0 0.643311 -0.669166 -0.996214 16 6 0 0.645327 0.703567 -0.963364 17 6 0 2.413511 -0.018301 0.319884 18 8 0 1.737561 -1.168330 -0.260267 19 1 0 0.226648 -1.408975 -1.646757 20 1 0 0.252711 1.468216 -1.602029 21 1 0 2.268530 -0.037800 1.407617 22 8 0 1.754611 1.160851 -0.217725 23 1 0 3.453544 -0.019112 -0.030647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9509779 1.0762442 0.9861252 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.8524366179 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001308 0.000475 -0.000354 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.104826216998E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 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 0.000232648 0.000209986 -0.000242805 2 6 0.000168264 -0.000216390 -0.000252303 3 6 0.002206240 0.006556670 0.019081989 4 6 0.000137678 -0.000097442 0.000067699 5 6 0.000174777 0.000085652 0.000114379 6 6 0.002309442 -0.006472371 0.021431462 7 1 -0.000040606 -0.000142322 0.000272155 8 1 -0.000047243 0.000133864 0.000280241 9 1 0.000033092 -0.000099264 0.000004952 10 1 -0.000291636 -0.000087143 -0.000111228 11 1 -0.000323323 0.000097392 -0.000139268 12 1 0.000033019 0.000114623 -0.000001627 13 1 -0.000041467 0.000016271 -0.000011374 14 1 -0.000025003 -0.000000852 0.000009093 15 6 -0.002440310 -0.006668710 -0.018951492 16 6 -0.002525480 0.006608305 -0.021226798 17 6 -0.000255118 -0.000107213 -0.000484134 18 8 0.000073497 0.000087206 -0.000008509 19 1 0.000163435 0.000116485 0.000052320 20 1 0.000180015 -0.000168470 -0.000057944 21 1 0.000101982 0.000063191 0.000145859 22 8 0.000031449 -0.000035893 -0.000016249 23 1 0.000144649 0.000006424 0.000043582 ------------------------------------------------------------------- Cartesian Forces: Max 0.021431462 RMS 0.005150005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016819580 RMS 0.002159010 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.90D-05 DEPred=-1.44D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 4.0363D+00 1.9542D-01 Trust test= 1.32D+00 RLast= 6.51D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00222 0.00764 0.00953 0.01303 0.01591 Eigenvalues --- 0.01699 0.01927 0.01936 0.01959 0.02198 Eigenvalues --- 0.02325 0.02873 0.03410 0.03511 0.03728 Eigenvalues --- 0.04144 0.04593 0.05067 0.05375 0.05410 Eigenvalues --- 0.06268 0.06979 0.07091 0.07274 0.07417 Eigenvalues --- 0.09261 0.09518 0.10757 0.11465 0.13474 Eigenvalues --- 0.13835 0.14854 0.15222 0.16324 0.17791 Eigenvalues --- 0.19443 0.20360 0.21696 0.26764 0.27416 Eigenvalues --- 0.28936 0.30803 0.30998 0.31806 0.32015 Eigenvalues --- 0.32246 0.32535 0.32829 0.34044 0.34405 Eigenvalues --- 0.34524 0.34826 0.34993 0.35576 0.36122 Eigenvalues --- 0.36859 0.40642 0.45466 0.51392 0.54844 Eigenvalues --- 0.582091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.39126882D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20458 -0.07740 -0.25041 0.12543 -0.00219 Iteration 1 RMS(Cart)= 0.00197217 RMS(Int)= 0.00003584 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00003571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003571 Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71466 -0.00009 0.00034 -0.00081 -0.00039 2.71427 R2 2.58023 -0.00054 0.00001 -0.00039 -0.00036 2.57987 R3 2.05192 -0.00040 0.00022 0.00006 0.00034 2.05225 R4 2.57680 -0.00032 0.00005 -0.00039 -0.00033 2.57648 R5 2.05265 -0.00042 0.00020 0.00005 0.00030 2.05295 R6 2.84874 -0.00032 0.00042 -0.00018 0.00025 2.84898 R7 2.05948 -0.00010 -0.00037 -0.00015 -0.00052 2.05896 R8 4.25735 0.01549 0.00000 0.00000 0.00000 4.25735 R9 2.91399 0.00007 0.00023 -0.00071 -0.00049 2.91350 R10 2.09038 0.00152 -0.00044 -0.00014 -0.00058 2.08980 R11 2.10191 0.00000 -0.00011 -0.00005 -0.00016 2.10174 R12 2.85118 -0.00047 0.00037 -0.00020 0.00018 2.85136 R13 2.08996 0.00158 -0.00037 -0.00013 -0.00050 2.08946 R14 2.10210 -0.00003 -0.00015 -0.00010 -0.00024 2.10186 R15 2.06084 -0.00011 -0.00035 -0.00018 -0.00052 2.06031 R16 4.15740 0.01682 0.00000 0.00000 0.00000 4.15740 R17 5.15541 0.00208 0.00723 0.00957 0.01675 5.17216 R18 5.25609 0.00186 0.00695 0.00880 0.01569 5.27178 R19 4.27945 0.00212 -0.00094 -0.00338 -0.00433 4.27511 R20 4.28334 0.00240 -0.00102 -0.00317 -0.00422 4.27912 R21 2.59484 -0.00073 0.00064 -0.00020 0.00044 2.59528 R22 2.66456 -0.00039 -0.00029 -0.00011 -0.00041 2.66415 R23 2.02133 0.00034 0.00023 0.00020 0.00042 2.02175 R24 2.02362 0.00045 0.00022 0.00027 0.00048 2.02410 R25 2.66953 -0.00041 -0.00016 -0.00009 -0.00026 2.66927 R26 2.74892 -0.00026 0.00013 0.00012 0.00025 2.74916 R27 2.07402 0.00315 0.00018 0.00046 0.00059 2.07461 R28 2.74731 -0.00037 0.00011 -0.00005 0.00005 2.74736 R29 2.07400 -0.00010 0.00021 -0.00033 -0.00012 2.07388 A1 2.06727 -0.00001 0.00011 0.00010 0.00018 2.06745 A2 2.07195 -0.00022 -0.00115 0.00028 -0.00081 2.07114 A3 2.12368 0.00014 0.00087 -0.00012 0.00071 2.12439 A4 2.07011 0.00004 0.00011 0.00003 0.00012 2.07023 A5 2.07050 -0.00029 -0.00121 0.00031 -0.00084 2.06966 A6 2.12323 0.00017 0.00098 -0.00007 0.00087 2.12410 A7 2.12286 0.00071 -0.00067 0.00001 -0.00065 2.12220 A8 2.10966 -0.00013 0.00045 0.00014 0.00058 2.11025 A9 2.01120 -0.00013 0.00019 -0.00023 -0.00005 2.01115 A10 1.97935 -0.00009 0.00009 0.00001 0.00010 1.97945 A11 1.94193 0.00031 -0.00090 -0.00002 -0.00090 1.94102 A12 1.87144 -0.00018 -0.00007 0.00006 -0.00001 1.87143 A13 1.92643 -0.00039 -0.00019 -0.00045 -0.00064 1.92578 A14 1.90355 0.00004 -0.00022 0.00022 0.00000 1.90354 A15 1.83418 0.00035 0.00141 0.00022 0.00162 1.83580 A16 1.97890 0.00002 0.00003 -0.00002 0.00002 1.97891 A17 1.92652 -0.00062 -0.00002 -0.00049 -0.00052 1.92600 A18 1.90360 0.00009 -0.00029 0.00027 -0.00002 1.90358 A19 1.94393 0.00042 -0.00085 -0.00023 -0.00108 1.94285 A20 1.86962 -0.00037 -0.00005 0.00013 0.00008 1.86971 A21 1.83424 0.00049 0.00129 0.00041 0.00170 1.83593 A22 2.11579 0.00084 -0.00062 0.00012 -0.00049 2.11530 A23 2.10734 -0.00014 0.00039 0.00018 0.00056 2.10791 A24 2.01136 -0.00016 0.00016 -0.00021 -0.00005 2.01130 A25 1.55877 -0.00021 0.00052 -0.00124 -0.00075 1.55802 A26 1.53983 -0.00018 0.00060 -0.00123 -0.00066 1.53917 A27 1.69835 0.00338 0.00137 0.00071 0.00208 1.70043 A28 1.69083 0.00356 0.00180 0.00115 0.00295 1.69378 A29 1.91801 0.00012 -0.00001 0.00008 0.00008 1.91810 A30 2.35543 0.00004 -0.00122 0.00046 -0.00076 2.35467 A31 1.95507 0.00054 0.00062 -0.00054 0.00007 1.95514 A32 2.34486 0.00029 -0.00133 0.00032 -0.00101 2.34384 A33 1.91494 0.00012 -0.00007 0.00004 -0.00002 1.91493 A34 1.95148 0.00048 0.00076 -0.00057 0.00018 1.95166 A35 1.89635 0.00016 -0.00019 -0.00042 -0.00065 1.89570 A36 1.85786 0.00007 0.00004 0.00000 0.00009 1.85795 A37 1.88849 -0.00033 0.00006 -0.00018 -0.00012 1.88837 A38 1.89762 0.00036 0.00023 -0.00026 -0.00005 1.89756 A39 2.02829 0.00015 -0.00020 0.00093 0.00076 2.02905 A40 1.88807 -0.00043 0.00007 -0.00013 -0.00006 1.88801 A41 1.86387 -0.00023 0.00005 -0.00001 0.00005 1.86392 A42 1.86027 -0.00062 -0.00032 0.00005 -0.00028 1.85999 A43 1.85159 -0.00076 -0.00075 -0.00060 -0.00137 1.85022 A44 0.93310 -0.00068 -0.00212 -0.00171 -0.00378 0.92932 A45 1.99309 0.00258 -0.00111 -0.00089 -0.00196 1.99113 A46 1.98444 0.00247 -0.00085 -0.00046 -0.00126 1.98318 A47 1.86349 -0.00019 0.00006 0.00004 0.00012 1.86361 D1 -0.00708 0.00005 -0.00025 0.00020 -0.00006 -0.00714 D2 2.92805 -0.00037 -0.00073 0.00160 0.00086 2.92891 D3 -2.93738 0.00052 0.00052 -0.00107 -0.00055 -2.93793 D4 -0.00225 0.00010 0.00004 0.00033 0.00037 -0.00188 D5 0.54226 -0.00162 0.00112 -0.00046 0.00067 0.54293 D6 -2.94519 0.00022 0.00093 -0.00021 0.00071 -2.94447 D7 -2.81718 -0.00216 0.00007 0.00090 0.00099 -2.81619 D8 -0.02145 -0.00032 -0.00013 0.00115 0.00103 -0.02042 D9 1.06363 0.00052 0.00121 0.00138 0.00256 1.06619 D10 -1.85955 0.00103 0.00211 0.00004 0.00212 -1.85743 D11 -0.52107 0.00155 -0.00087 0.00002 -0.00086 -0.52193 D12 2.93287 -0.00016 -0.00077 0.00036 -0.00041 2.93246 D13 2.83350 0.00203 -0.00010 -0.00147 -0.00160 2.83191 D14 0.00426 0.00033 -0.00001 -0.00113 -0.00114 0.00312 D15 -1.02838 -0.00068 -0.00127 -0.00199 -0.00323 -1.03161 D16 1.90019 -0.00113 -0.00188 -0.00053 -0.00238 1.89780 D17 0.48862 -0.00145 0.00107 0.00003 0.00112 0.48974 D18 2.67276 -0.00179 0.00016 -0.00057 -0.00039 2.67237 D19 -1.61373 -0.00132 0.00134 -0.00028 0.00107 -1.61266 D20 -2.94884 0.00015 0.00103 -0.00023 0.00080 -2.94803 D21 -0.76470 -0.00019 0.00013 -0.00083 -0.00070 -0.76541 D22 1.23200 0.00028 0.00130 -0.00055 0.00075 1.23275 D23 0.02058 -0.00010 -0.00026 -0.00029 -0.00055 0.02003 D24 2.21541 -0.00002 -0.00139 -0.00101 -0.00239 2.21302 D25 -2.06095 0.00028 -0.00002 -0.00063 -0.00066 -2.06160 D26 -2.17185 -0.00014 0.00102 0.00008 0.00109 -2.17076 D27 0.02298 -0.00006 -0.00011 -0.00064 -0.00075 0.02223 D28 2.02981 0.00024 0.00125 -0.00026 0.00098 2.03079 D29 2.10466 -0.00037 -0.00044 -0.00006 -0.00051 2.10416 D30 -1.98369 -0.00028 -0.00157 -0.00078 -0.00235 -1.98604 D31 0.02313 0.00002 -0.00021 -0.00040 -0.00061 0.02252 D32 -0.55939 -0.00084 -0.00017 0.00043 0.00026 -0.55913 D33 1.65404 -0.00102 -0.00088 0.00009 -0.00079 1.65326 D34 -2.57918 -0.00098 -0.00045 0.00024 -0.00020 -2.57938 D35 -0.52487 0.00156 -0.00077 0.00053 -0.00026 -0.52513 D36 2.94469 -0.00018 -0.00064 0.00022 -0.00042 2.94427 D37 -2.71039 0.00203 -0.00008 0.00140 0.00130 -2.70909 D38 0.75918 0.00030 0.00005 0.00109 0.00113 0.76031 D39 1.57603 0.00144 -0.00115 0.00095 -0.00021 1.57581 D40 -1.23759 -0.00030 -0.00102 0.00064 -0.00038 -1.23797 D41 -1.66344 0.00126 0.00076 -0.00052 0.00023 -1.66321 D42 0.55098 0.00114 0.00014 -0.00111 -0.00097 0.55001 D43 2.56963 0.00119 0.00040 -0.00083 -0.00044 2.56920 D44 -1.01607 -0.00047 -0.00134 -0.00057 -0.00183 -1.01789 D45 0.77194 0.00078 -0.00210 -0.00107 -0.00325 0.76869 D46 1.01669 0.00054 0.00138 0.00068 0.00197 1.01865 D47 -0.78807 -0.00094 0.00261 0.00198 0.00467 -0.78339 D48 -0.56103 -0.00074 0.00144 -0.00080 0.00064 -0.56039 D49 0.52328 0.00061 -0.00200 0.00171 -0.00029 0.52299 D50 2.70994 0.00266 -0.00209 -0.00057 -0.00266 2.70728 D51 0.01397 -0.00009 -0.00047 0.00021 -0.00027 0.01371 D52 -0.04114 0.00014 -0.00019 -0.00044 -0.00063 -0.04177 D53 -2.73711 -0.00261 0.00142 0.00034 0.00176 -2.73535 D54 0.05463 0.00056 -0.00045 -0.00097 -0.00142 0.05320 D55 2.90140 0.00237 -0.00228 -0.00086 -0.00316 2.89824 D56 -1.04737 -0.00067 -0.00207 0.00071 -0.00136 -1.04873 D57 2.49063 -0.00317 -0.00005 0.00074 0.00070 2.49133 D58 1.10951 0.00060 0.00229 -0.00110 0.00119 1.11070 D59 -2.48439 0.00332 0.00049 -0.00177 -0.00128 -2.48567 D60 -0.07672 -0.00042 0.00120 0.00064 0.00184 -0.07488 D61 -2.87991 -0.00248 0.00294 0.00102 0.00398 -2.87593 D62 1.94156 -0.00026 0.00138 0.00081 0.00215 1.94371 D63 -0.09930 -0.00080 0.00116 0.00133 0.00249 -0.09681 D64 -2.12514 -0.00018 0.00104 0.00156 0.00258 -2.12256 D65 -1.51595 -0.00041 0.00102 0.00116 0.00232 -1.51363 D66 -0.48682 0.00009 -0.00149 -0.00110 -0.00271 -0.48953 D67 0.49929 -0.00004 0.00112 0.00080 0.00204 0.50134 D68 1.52843 0.00046 -0.00140 -0.00146 -0.00299 1.52544 D69 2.63349 -0.00021 0.00125 0.00108 0.00246 2.63595 D70 -2.62056 0.00029 -0.00127 -0.00118 -0.00257 -2.62314 D71 0.10737 0.00075 -0.00143 -0.00120 -0.00264 0.10472 D72 -1.93265 0.00034 -0.00136 -0.00058 -0.00190 -1.93455 D73 2.13349 0.00019 -0.00131 -0.00148 -0.00277 2.13072 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.009195 0.001800 NO RMS Displacement 0.001971 0.001200 NO Predicted change in Energy=-4.477109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108165 0.547555 0.547136 2 6 0 -3.106534 1.983858 0.538166 3 6 0 -2.002428 2.632675 0.070315 4 6 0 -0.624357 2.032889 0.189012 5 6 0 -0.626814 0.491263 0.209080 6 6 0 -2.005763 -0.107141 0.078230 7 1 0 -4.043713 0.028789 0.734321 8 1 0 -4.042316 2.505804 0.717298 9 1 0 -2.027244 3.702237 -0.135955 10 1 0 0.044442 2.405848 -0.608841 11 1 0 0.058049 0.095547 -0.563531 12 1 0 -2.030805 -1.181705 -0.104459 13 1 0 -0.207810 0.139823 1.177603 14 1 0 -0.182613 2.407863 1.138346 15 6 0 -2.263675 1.902751 -2.044985 16 6 0 -2.248862 0.529830 -2.013462 17 6 0 -4.424313 1.186848 -2.374167 18 8 0 -3.570105 2.362609 -2.308280 19 1 0 -1.529420 2.662395 -2.213557 20 1 0 -1.496592 -0.214107 -2.180558 21 1 0 -5.097524 1.193735 -1.506995 22 8 0 -3.545375 0.033167 -2.273444 23 1 0 -4.903991 1.166622 -3.361030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436332 0.000000 3 C 2.407849 1.363414 0.000000 4 C 2.916122 2.507092 1.507618 0.000000 5 C 2.504906 2.912927 2.548963 1.541758 0.000000 6 C 1.365208 2.407388 2.739829 2.549565 1.508876 7 H 1.086005 2.176942 3.374607 4.000721 3.487830 8 H 2.176311 1.086372 2.143788 3.490727 3.997788 9 H 3.403971 2.138254 1.089553 2.204636 3.520029 10 H 3.837768 3.379696 2.168497 1.105875 2.187513 11 H 3.385677 3.846302 3.329316 2.187531 1.105693 12 H 2.139070 3.404548 3.818487 3.521055 2.206426 13 H 2.995963 3.494559 3.265126 2.175895 1.112255 14 H 3.516978 3.014848 2.122017 1.112195 2.175823 15 C 3.044472 2.718392 2.252894 2.773993 3.122886 16 C 2.700996 3.059511 2.970659 3.122354 2.751767 17 C 3.267254 3.294457 3.732484 4.661045 4.645212 18 O 3.414851 2.908712 2.861514 3.875902 4.301395 19 H 3.819215 3.243405 2.332529 2.643436 3.376045 20 H 3.258468 3.848951 3.664214 3.380036 2.639020 21 H 2.931646 2.961591 3.760063 4.856937 4.840002 22 O 2.900244 3.450062 3.825093 4.312183 3.858856 23 H 4.345341 4.370636 4.726787 5.627476 5.612133 6 7 8 9 10 6 C 0.000000 7 H 2.145268 0.000000 8 H 3.373935 2.477074 0.000000 9 H 3.815455 4.279924 2.493994 0.000000 10 H 3.315195 4.916045 4.297700 2.489202 0.000000 11 H 2.170774 4.302712 4.925734 4.188017 2.310785 12 H 1.090270 2.494122 4.280091 4.884045 4.175115 13 H 2.121850 3.863027 4.529148 4.210293 2.896529 14 H 3.282220 4.553166 3.883836 2.588805 1.761880 15 C 2.934999 3.795367 3.340276 2.634092 2.764600 16 C 2.200001 3.320067 3.818115 3.693009 3.278970 17 C 3.679408 3.338960 3.382709 4.133124 4.957026 18 O 3.773892 3.863735 3.065552 2.982284 3.994360 19 H 3.626226 4.684820 3.863816 2.376032 2.262293 20 H 2.317934 3.878575 4.719766 4.449690 3.421877 21 H 3.710014 2.736990 2.789707 4.195110 5.358704 22 O 2.814331 3.048772 3.912214 4.509507 4.613816 23 H 4.674474 4.336663 4.378202 5.010601 5.796310 11 12 13 14 15 11 H 0.000000 12 H 2.491070 0.000000 13 H 1.761871 2.591029 0.000000 14 H 2.881164 4.224379 2.268519 0.000000 15 C 3.294099 3.651538 4.209461 3.836606 0.000000 16 C 2.759119 2.573168 3.808004 4.210735 1.373363 17 C 4.955897 4.060849 5.611615 5.640979 2.299834 18 O 4.620305 4.448419 5.328901 4.832844 1.409806 19 H 3.439673 4.413250 4.428316 3.621316 1.069862 20 H 2.264414 2.351981 3.614342 4.429039 2.255634 21 H 5.355004 4.124874 5.676891 5.712118 2.970326 22 O 3.989030 2.911070 4.802128 5.346743 2.278222 23 H 5.796123 4.937113 6.611174 6.639012 3.040581 16 17 18 19 20 16 C 0.000000 17 C 2.300950 0.000000 18 O 2.278526 1.454795 0.000000 19 H 2.259528 3.253220 2.064761 0.000000 20 H 1.071108 3.251417 3.309869 2.876878 0.000000 21 H 2.968527 1.097837 2.083587 3.922698 3.924591 22 O 1.412519 1.453842 2.329834 3.313684 2.065741 23 H 3.044857 1.097451 2.077961 3.865457 3.861385 21 22 23 21 H 0.000000 22 O 2.084113 0.000000 23 H 1.864306 2.076873 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569141 0.679618 1.450158 2 6 0 -0.600793 -0.756048 1.420009 3 6 0 -1.061472 -1.375575 0.296239 4 6 0 -2.099498 -0.734857 -0.589704 5 6 0 -2.072446 0.806139 -0.549496 6 6 0 -0.994405 1.362955 0.347437 7 1 0 -0.030920 1.172087 2.254645 8 1 0 -0.083405 -1.303883 2.202563 9 1 0 -0.924925 -2.446850 0.151837 10 1 0 -2.012508 -1.093754 -1.632099 11 1 0 -1.994953 1.216219 -1.573404 12 1 0 -0.819404 2.434994 0.253643 13 1 0 -3.046218 1.176600 -0.160089 14 1 0 -3.094277 -1.089951 -0.241423 15 6 0 0.643917 -0.668726 -0.995095 16 6 0 0.646354 0.704230 -0.961759 17 6 0 2.415593 -0.018771 0.319424 18 8 0 1.737894 -1.168513 -0.259581 19 1 0 0.227841 -1.407725 -1.647296 20 1 0 0.255164 1.468666 -1.601978 21 1 0 2.272702 -0.039182 1.407731 22 8 0 1.755561 1.160844 -0.215855 23 1 0 3.454605 -0.019643 -0.033921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9507867 1.0755634 0.9856488 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.8186578661 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000175 0.000416 0.000064 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.104888510573E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9997 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 -0.000086052 0.000147460 -0.000169805 2 6 -0.000119822 -0.000162363 -0.000159024 3 6 0.002369337 0.006519805 0.019021869 4 6 -0.000015471 -0.000000355 0.000039887 5 6 0.000017862 -0.000006444 0.000074592 6 6 0.002468313 -0.006456295 0.021307983 7 1 0.000045642 -0.000174047 0.000212045 8 1 0.000034873 0.000175474 0.000202524 9 1 0.000008377 0.000023749 -0.000008539 10 1 -0.000098381 0.000028517 -0.000139610 11 1 -0.000128845 -0.000001768 -0.000141551 12 1 0.000010468 -0.000019036 0.000005829 13 1 0.000013152 -0.000039992 -0.000017115 14 1 0.000020251 0.000045916 -0.000010696 15 6 -0.002302079 -0.006767043 -0.018968098 16 6 -0.002407879 0.006737077 -0.021219927 17 6 -0.000246946 -0.000050605 -0.000246327 18 8 -0.000001122 0.000064400 -0.000016970 19 1 0.000086288 0.000068675 0.000129012 20 1 0.000072395 -0.000123508 0.000055766 21 1 0.000178448 0.000029146 0.000008619 22 8 -0.000010701 -0.000041736 -0.000009757 23 1 0.000091891 0.000002972 0.000049294 ------------------------------------------------------------------- Cartesian Forces: Max 0.021307983 RMS 0.005142454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016730225 RMS 0.002147061 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -6.23D-06 DEPred=-4.48D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 4.0363D+00 8.6945D-02 Trust test= 1.39D+00 RLast= 2.90D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00759 0.00935 0.01259 0.01498 Eigenvalues --- 0.01633 0.01716 0.01940 0.01966 0.02084 Eigenvalues --- 0.02320 0.02856 0.03100 0.03491 0.03729 Eigenvalues --- 0.04241 0.04596 0.05079 0.05344 0.05388 Eigenvalues --- 0.05863 0.07069 0.07085 0.07270 0.07450 Eigenvalues --- 0.08915 0.09598 0.10835 0.11469 0.13478 Eigenvalues --- 0.13677 0.14848 0.15244 0.16311 0.17766 Eigenvalues --- 0.19439 0.20693 0.21746 0.27047 0.27436 Eigenvalues --- 0.29075 0.30841 0.31643 0.31807 0.32054 Eigenvalues --- 0.32296 0.32531 0.32956 0.34008 0.34450 Eigenvalues --- 0.34539 0.34991 0.35313 0.35576 0.36122 Eigenvalues --- 0.37463 0.40647 0.45525 0.51402 0.56361 Eigenvalues --- 0.586761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.28669354D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02940 -0.92546 -0.28875 0.25153 -0.06673 Iteration 1 RMS(Cart)= 0.00238210 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71427 0.00007 -0.00039 0.00036 -0.00003 2.71424 R2 2.57987 -0.00031 -0.00024 0.00019 -0.00005 2.57982 R3 2.05225 -0.00049 0.00044 -0.00007 0.00037 2.05262 R4 2.57648 -0.00010 -0.00029 0.00029 0.00001 2.57649 R5 2.05295 -0.00049 0.00038 -0.00003 0.00036 2.05331 R6 2.84898 -0.00026 0.00025 0.00011 0.00036 2.84934 R7 2.05896 0.00002 -0.00042 0.00017 -0.00026 2.05870 R8 4.25735 0.01541 0.00000 0.00000 0.00000 4.25735 R9 2.91350 0.00033 -0.00035 0.00046 0.00011 2.91361 R10 2.08980 0.00166 -0.00034 0.00017 -0.00018 2.08962 R11 2.10174 0.00001 -0.00004 -0.00003 -0.00007 2.10167 R12 2.85136 -0.00038 0.00028 0.00012 0.00041 2.85177 R13 2.08946 0.00170 -0.00045 0.00028 -0.00018 2.08928 R14 2.10186 0.00000 -0.00008 -0.00010 -0.00018 2.10168 R15 2.06031 0.00002 -0.00041 0.00014 -0.00028 2.06004 R16 4.15740 0.01673 0.00000 0.00000 0.00000 4.15740 R17 5.17216 0.00206 0.01247 0.00557 0.01803 5.19019 R18 5.27178 0.00183 0.01133 0.00527 0.01660 5.28838 R19 4.27511 0.00212 -0.00387 -0.00548 -0.00936 4.26576 R20 4.27912 0.00239 -0.00394 -0.00512 -0.00906 4.27006 R21 2.59528 -0.00086 0.00019 0.00000 0.00020 2.59547 R22 2.66415 -0.00032 -0.00026 0.00010 -0.00016 2.66398 R23 2.02175 0.00028 0.00037 0.00014 0.00050 2.02225 R24 2.02410 0.00037 0.00050 0.00014 0.00063 2.02473 R25 2.66927 -0.00037 -0.00018 0.00013 -0.00004 2.66923 R26 2.74916 -0.00030 0.00036 0.00005 0.00041 2.74957 R27 2.07461 0.00294 0.00090 -0.00028 0.00061 2.07522 R28 2.74736 -0.00040 0.00002 0.00009 0.00011 2.74747 R29 2.07388 -0.00008 -0.00035 -0.00008 -0.00043 2.07345 A1 2.06745 -0.00004 0.00021 0.00000 0.00022 2.06767 A2 2.07114 -0.00018 -0.00030 0.00037 0.00007 2.07121 A3 2.12439 0.00013 0.00037 -0.00028 0.00010 2.12449 A4 2.07023 0.00002 0.00013 -0.00004 0.00009 2.07032 A5 2.06966 -0.00025 -0.00021 0.00038 0.00015 2.06981 A6 2.12410 0.00015 0.00039 -0.00018 0.00022 2.12433 A7 2.12220 0.00076 -0.00043 0.00023 -0.00020 2.12200 A8 2.11025 -0.00018 0.00046 0.00000 0.00045 2.11070 A9 2.01115 -0.00013 -0.00018 -0.00008 -0.00026 2.01089 A10 1.97945 -0.00010 0.00005 0.00000 0.00005 1.97950 A11 1.94102 0.00034 -0.00023 -0.00059 -0.00083 1.94020 A12 1.87143 -0.00020 -0.00019 0.00016 -0.00004 1.87139 A13 1.92578 -0.00037 -0.00054 -0.00001 -0.00054 1.92524 A14 1.90354 0.00007 0.00009 0.00047 0.00056 1.90411 A15 1.83580 0.00030 0.00091 0.00000 0.00091 1.83671 A16 1.97891 0.00002 0.00006 -0.00002 0.00005 1.97896 A17 1.92600 -0.00060 -0.00075 0.00009 -0.00066 1.92534 A18 1.90358 0.00012 0.00029 0.00029 0.00058 1.90416 A19 1.94285 0.00044 -0.00071 -0.00037 -0.00109 1.94176 A20 1.86971 -0.00038 0.00006 0.00006 0.00013 1.86984 A21 1.83593 0.00044 0.00118 -0.00003 0.00115 1.83708 A22 2.11530 0.00088 -0.00033 0.00023 -0.00010 2.11520 A23 2.10791 -0.00018 0.00051 -0.00012 0.00040 2.10830 A24 2.01130 -0.00015 -0.00008 -0.00020 -0.00028 2.01102 A25 1.55802 -0.00024 -0.00198 -0.00111 -0.00308 1.55493 A26 1.53917 -0.00021 -0.00202 -0.00096 -0.00298 1.53620 A27 1.70043 0.00329 0.00175 0.00068 0.00242 1.70285 A28 1.69378 0.00343 0.00217 0.00129 0.00346 1.69724 A29 1.91810 0.00011 0.00005 -0.00002 0.00003 1.91813 A30 2.35467 0.00009 -0.00015 0.00033 0.00018 2.35485 A31 1.95514 0.00052 -0.00025 -0.00032 -0.00057 1.95457 A32 2.34384 0.00034 -0.00039 0.00054 0.00015 2.34399 A33 1.91493 0.00013 0.00000 0.00000 0.00000 1.91493 A34 1.95166 0.00043 -0.00060 -0.00019 -0.00079 1.95087 A35 1.89570 0.00022 -0.00077 -0.00026 -0.00103 1.89467 A36 1.85795 0.00005 -0.00007 -0.00006 -0.00013 1.85781 A37 1.88837 -0.00032 -0.00016 0.00007 -0.00009 1.88828 A38 1.89756 0.00037 -0.00067 0.00016 -0.00051 1.89705 A39 2.02905 0.00008 0.00161 0.00005 0.00166 2.03071 A40 1.88801 -0.00040 -0.00006 0.00003 -0.00003 1.88798 A41 1.86392 -0.00020 0.00004 0.00008 0.00012 1.86404 A42 1.85999 -0.00058 -0.00069 0.00081 0.00012 1.86011 A43 1.85022 -0.00068 -0.00138 -0.00003 -0.00140 1.84882 A44 0.92932 -0.00063 -0.00246 -0.00068 -0.00316 0.92617 A45 1.99113 0.00257 -0.00011 -0.00030 -0.00040 1.99074 A46 1.98318 0.00245 0.00062 -0.00009 0.00054 1.98372 A47 1.86361 -0.00018 0.00011 0.00008 0.00019 1.86379 D1 -0.00714 0.00005 0.00055 -0.00053 0.00001 -0.00713 D2 2.92891 -0.00037 0.00225 0.00026 0.00250 2.93142 D3 -2.93793 0.00052 -0.00103 -0.00099 -0.00202 -2.93995 D4 -0.00188 0.00010 0.00067 -0.00019 0.00048 -0.00141 D5 0.54293 -0.00164 -0.00017 -0.00013 -0.00029 0.54264 D6 -2.94447 0.00021 0.00016 -0.00045 -0.00030 -2.94477 D7 -2.81619 -0.00217 0.00136 0.00042 0.00179 -2.81440 D8 -0.02042 -0.00032 0.00168 0.00010 0.00179 -0.01863 D9 1.06619 0.00049 0.00223 0.00099 0.00321 1.06939 D10 -1.85743 0.00100 0.00062 0.00049 0.00110 -1.85633 D11 -0.52193 0.00156 -0.00078 0.00072 -0.00006 -0.52200 D12 2.93246 -0.00016 -0.00013 0.00014 0.00001 2.93247 D13 2.83191 0.00204 -0.00245 -0.00017 -0.00263 2.82928 D14 0.00312 0.00033 -0.00180 -0.00074 -0.00255 0.00057 D15 -1.03161 -0.00065 -0.00330 -0.00087 -0.00416 -1.03577 D16 1.89780 -0.00110 -0.00159 -0.00003 -0.00160 1.89620 D17 0.48974 -0.00146 0.00054 -0.00019 0.00035 0.49010 D18 2.67237 -0.00177 -0.00033 -0.00067 -0.00099 2.67137 D19 -1.61266 -0.00135 0.00052 -0.00089 -0.00036 -1.61302 D20 -2.94803 0.00014 0.00004 0.00036 0.00040 -2.94763 D21 -0.76541 -0.00017 -0.00083 -0.00012 -0.00094 -0.76635 D22 1.23275 0.00026 0.00002 -0.00034 -0.00031 1.23244 D23 0.02003 -0.00009 -0.00017 -0.00042 -0.00060 0.01943 D24 2.21302 0.00002 -0.00167 -0.00087 -0.00254 2.21048 D25 -2.06160 0.00029 -0.00050 -0.00069 -0.00119 -2.06279 D26 -2.17076 -0.00017 0.00053 0.00037 0.00089 -2.16987 D27 0.02223 -0.00005 -0.00097 -0.00008 -0.00105 0.02118 D28 2.03079 0.00021 0.00021 0.00010 0.00030 2.03109 D29 2.10416 -0.00037 -0.00032 0.00010 -0.00022 2.10393 D30 -1.98604 -0.00025 -0.00182 -0.00034 -0.00216 -1.98820 D31 0.02252 0.00002 -0.00065 -0.00017 -0.00082 0.02171 D32 -0.55913 -0.00088 0.00040 -0.00006 0.00035 -0.55878 D33 1.65326 -0.00104 -0.00011 -0.00050 -0.00061 1.65265 D34 -2.57938 -0.00098 0.00024 0.00005 0.00029 -2.57908 D35 -0.52513 0.00157 0.00004 0.00061 0.00064 -0.52449 D36 2.94427 -0.00016 -0.00038 0.00090 0.00052 2.94479 D37 -2.70909 0.00200 0.00157 0.00081 0.00237 -2.70673 D38 0.76031 0.00027 0.00115 0.00110 0.00224 0.76255 D39 1.57581 0.00147 0.00049 0.00100 0.00149 1.57730 D40 -1.23797 -0.00026 0.00007 0.00129 0.00136 -1.23661 D41 -1.66321 0.00129 0.00013 -0.00028 -0.00017 -1.66338 D42 0.55001 0.00118 -0.00090 -0.00052 -0.00143 0.54858 D43 2.56920 0.00120 -0.00051 -0.00065 -0.00117 2.56803 D44 -1.01789 -0.00044 -0.00170 -0.00027 -0.00196 -1.01986 D45 0.76869 0.00080 -0.00155 -0.00039 -0.00194 0.76676 D46 1.01865 0.00051 0.00191 0.00024 0.00214 1.02079 D47 -0.78339 -0.00098 0.00313 0.00075 0.00387 -0.77953 D48 -0.56039 -0.00073 0.00030 -0.00099 -0.00069 -0.56108 D49 0.52299 0.00065 0.00088 0.00089 0.00177 0.52477 D50 2.70728 0.00267 -0.00250 -0.00003 -0.00254 2.70474 D51 0.01371 -0.00008 0.00051 -0.00097 -0.00046 0.01325 D52 -0.04177 0.00013 -0.00128 0.00010 -0.00117 -0.04294 D53 -2.73535 -0.00262 0.00173 -0.00084 0.00091 -2.73444 D54 0.05320 0.00055 -0.00116 0.00050 -0.00066 0.05254 D55 2.89824 0.00239 -0.00209 0.00054 -0.00154 2.89670 D56 -1.04873 -0.00064 -0.00042 0.00095 0.00052 -1.04821 D57 2.49133 -0.00316 0.00077 0.00104 0.00181 2.49314 D58 1.11070 0.00059 0.00101 -0.00157 -0.00055 1.11014 D59 -2.48567 0.00332 -0.00194 -0.00057 -0.00251 -2.48818 D60 -0.07488 -0.00043 0.00034 0.00104 0.00138 -0.07350 D61 -2.87593 -0.00251 0.00262 0.00013 0.00275 -2.87319 D62 1.94371 -0.00022 0.00013 0.00017 0.00030 1.94401 D63 -0.09681 -0.00079 0.00134 0.00014 0.00149 -0.09532 D64 -2.12256 -0.00019 0.00152 0.00010 0.00163 -2.12093 D65 -1.51363 -0.00043 0.00119 0.00043 0.00161 -1.51202 D66 -0.48953 0.00011 -0.00145 -0.00042 -0.00188 -0.49141 D67 0.50134 -0.00006 0.00033 0.00031 0.00063 0.50197 D68 1.52544 0.00048 -0.00231 -0.00055 -0.00286 1.52258 D69 2.63595 -0.00024 0.00086 0.00051 0.00137 2.63732 D70 -2.62314 0.00030 -0.00178 -0.00034 -0.00213 -2.62526 D71 0.10472 0.00075 -0.00104 -0.00071 -0.00175 0.10297 D72 -1.93455 0.00027 0.00023 -0.00045 -0.00022 -1.93477 D73 2.13072 0.00020 -0.00129 -0.00064 -0.00193 2.12878 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.011852 0.001800 NO RMS Displacement 0.002382 0.001200 NO Predicted change in Energy=-3.358820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108140 0.547581 0.549851 2 6 0 -3.106669 1.983867 0.540794 3 6 0 -2.003343 2.632880 0.071363 4 6 0 -0.624931 2.033066 0.188347 5 6 0 -0.627201 0.491378 0.208080 6 6 0 -2.006486 -0.107283 0.079503 7 1 0 -4.043129 0.028583 0.740303 8 1 0 -4.041876 2.505977 0.723570 9 1 0 -2.028170 3.702285 -0.135001 10 1 0 0.041797 2.405666 -0.611276 11 1 0 0.054943 0.096600 -0.567279 12 1 0 -2.031394 -1.181760 -0.102839 13 1 0 -0.206013 0.139178 1.175269 14 1 0 -0.181871 2.408456 1.136858 15 6 0 -2.263281 1.902458 -2.043925 16 6 0 -2.248801 0.529431 -2.012358 17 6 0 -4.423533 1.186888 -2.377772 18 8 0 -3.569066 2.362592 -2.309468 19 1 0 -1.528740 2.662248 -2.212267 20 1 0 -1.496735 -0.215059 -2.180054 21 1 0 -5.098381 1.194512 -1.511472 22 8 0 -3.545068 0.033047 -2.273974 23 1 0 -4.899842 1.166564 -3.366011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436315 0.000000 3 C 2.407903 1.363418 0.000000 4 C 2.916107 2.507122 1.507806 0.000000 5 C 2.505000 2.913071 2.549213 1.541816 0.000000 6 C 1.365179 2.407509 2.740176 2.549831 1.509091 7 H 1.086202 2.177130 3.374991 4.000835 3.487980 8 H 2.176547 1.086563 2.144083 3.490791 3.998043 9 H 3.404044 2.138416 1.089418 2.204524 3.519992 10 H 3.837030 3.379056 2.167999 1.105782 2.187098 11 H 3.384738 3.845177 3.328230 2.187030 1.105599 12 H 2.139161 3.404655 3.818719 3.521085 2.206314 13 H 2.996711 3.495603 3.266121 2.176309 1.112160 14 H 3.517170 3.014965 2.122123 1.112157 2.176266 15 C 3.045842 2.720056 2.252894 2.772055 3.120806 16 C 2.702537 3.061030 2.970966 3.121053 2.749796 17 C 3.272606 3.299597 3.734498 4.661583 4.645697 18 O 3.417956 2.912257 2.862325 3.874996 4.300472 19 H 3.820421 3.244905 2.332612 2.641152 3.373948 20 H 3.260465 3.850997 3.665554 3.379857 2.637864 21 H 2.937453 2.966782 3.762117 4.858426 4.841767 22 O 2.903385 3.452654 3.825788 4.311647 3.858058 23 H 4.350553 4.375681 4.728142 5.626646 5.611191 6 7 8 9 10 6 C 0.000000 7 H 2.145467 0.000000 8 H 3.374427 2.477450 0.000000 9 H 3.815664 4.280456 2.494656 0.000000 10 H 3.314747 4.915679 4.297472 2.488539 0.000000 11 H 2.170111 4.302160 4.924968 4.186548 2.309522 12 H 1.090124 2.494573 4.280700 4.884153 4.174477 13 H 2.122063 3.863273 4.529858 4.211033 2.896570 14 H 3.282707 4.553061 3.883292 2.588522 1.762387 15 C 2.934953 3.798840 3.344647 2.634131 2.760270 16 C 2.200000 3.323793 3.821930 3.693258 3.275688 17 C 3.681738 3.347950 3.391752 4.134611 4.954301 18 O 3.774801 3.869552 3.073016 2.982859 3.990495 19 H 3.626397 4.687858 3.867740 2.376161 2.257342 20 H 2.318849 3.882264 4.723644 4.450871 3.419992 21 H 3.712907 2.746532 2.798491 4.196402 5.357114 22 O 2.815277 3.055152 3.917585 4.509933 4.610801 23 H 4.676084 4.346352 4.388029 5.011567 5.791695 11 12 13 14 15 11 H 0.000000 12 H 2.490524 0.000000 13 H 1.762493 2.590454 0.000000 14 H 2.881812 4.224599 2.269731 0.000000 15 C 3.288733 3.651574 4.207697 3.834799 0.000000 16 C 2.753694 2.573267 3.806080 4.209572 1.373466 17 C 4.952106 4.063022 5.613312 5.642389 2.300039 18 O 4.615558 4.449279 5.328892 4.832428 1.409720 19 H 3.434616 4.413474 4.426159 3.618716 1.070127 20 H 2.259619 2.352700 3.612429 4.428725 2.256103 21 H 5.352910 4.127630 5.680455 5.714839 2.970266 22 O 3.984586 2.912181 4.801857 5.346723 2.278288 23 H 5.790303 4.938716 6.611412 6.639079 3.039885 16 17 18 19 20 16 C 0.000000 17 C 2.301138 0.000000 18 O 2.278564 1.455011 0.000000 19 H 2.259947 3.253291 2.064503 0.000000 20 H 1.071444 3.251261 3.309923 2.877665 0.000000 21 H 2.968724 1.098159 2.083269 3.922716 3.925015 22 O 1.412497 1.453900 2.329939 3.313923 2.065441 23 H 3.044065 1.097223 2.077914 3.864262 3.859600 21 22 23 21 H 0.000000 22 O 2.084032 0.000000 23 H 1.865345 2.076732 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572630 0.679714 1.451264 2 6 0 -0.604219 -0.755939 1.421202 3 6 0 -1.061962 -1.375704 0.296358 4 6 0 -2.097890 -0.734899 -0.592294 5 6 0 -2.070620 0.806162 -0.552498 6 6 0 -0.994960 1.363175 0.347527 7 1 0 -0.038023 1.172439 2.258265 8 1 0 -0.090815 -1.303909 2.206545 9 1 0 -0.925276 -2.446845 0.152115 10 1 0 -2.006980 -1.093571 -1.634332 11 1 0 -1.988030 1.215145 -1.576344 12 1 0 -0.820081 2.435111 0.254035 13 1 0 -3.045380 1.177557 -0.166741 14 1 0 -3.093469 -1.090255 -0.246694 15 6 0 0.644115 -0.668559 -0.993903 16 6 0 0.646858 0.704494 -0.960363 17 6 0 2.417337 -0.019078 0.319123 18 8 0 1.738307 -1.168695 -0.259111 19 1 0 0.228367 -1.407684 -1.646605 20 1 0 0.257091 1.469482 -1.601352 21 1 0 2.274904 -0.040210 1.407802 22 8 0 1.756210 1.160748 -0.214495 23 1 0 3.455381 -0.019887 -0.036350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9496198 1.0750696 0.9854506 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7799382569 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000483 0.000037 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.104947178235E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9997 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 -0.000186546 0.000134927 -0.000103037 2 6 -0.000173016 -0.000142144 -0.000081556 3 6 0.002427927 0.006377014 0.018989704 4 6 -0.000142507 -0.000030986 0.000042334 5 6 -0.000125952 0.000032378 0.000035396 6 6 0.002564856 -0.006303826 0.021255168 7 1 0.000114614 -0.000113960 0.000113979 8 1 0.000104557 0.000112642 0.000081368 9 1 -0.000025395 0.000076448 -0.000001977 10 1 0.000017230 0.000076736 -0.000112543 11 1 0.000007677 -0.000058773 -0.000098682 12 1 -0.000020113 -0.000076026 0.000002185 13 1 0.000032365 -0.000018442 -0.000031905 14 1 0.000031852 0.000013499 -0.000034413 15 6 -0.002267466 -0.006753989 -0.019014436 16 6 -0.002376210 0.006692059 -0.021253343 17 6 -0.000090364 0.000023539 0.000099931 18 8 -0.000059464 -0.000004950 -0.000027372 19 1 0.000025558 -0.000033984 0.000166907 20 1 -0.000008874 0.000002496 0.000143296 21 1 0.000193250 0.000000189 -0.000166108 22 8 -0.000037687 -0.000008025 -0.000024672 23 1 -0.000006291 0.000003180 0.000019777 ------------------------------------------------------------------- Cartesian Forces: Max 0.021255168 RMS 0.005136021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016656381 RMS 0.002138768 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -5.87D-06 DEPred=-3.36D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 4.0363D+00 9.6128D-02 Trust test= 1.75D+00 RLast= 3.20D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00736 0.00887 0.01035 0.01327 Eigenvalues --- 0.01604 0.01710 0.01941 0.01967 0.02072 Eigenvalues --- 0.02330 0.02905 0.03038 0.03496 0.03728 Eigenvalues --- 0.04435 0.04606 0.04974 0.05084 0.05378 Eigenvalues --- 0.05545 0.06832 0.07076 0.07261 0.07445 Eigenvalues --- 0.08988 0.09662 0.10686 0.11475 0.13392 Eigenvalues --- 0.13523 0.14848 0.15323 0.16306 0.17756 Eigenvalues --- 0.19446 0.20677 0.21757 0.27005 0.27444 Eigenvalues --- 0.29370 0.30840 0.31730 0.31836 0.32017 Eigenvalues --- 0.32337 0.32542 0.33786 0.33935 0.34522 Eigenvalues --- 0.34597 0.34996 0.35559 0.35993 0.37573 Eigenvalues --- 0.39049 0.40693 0.45536 0.51412 0.57552 Eigenvalues --- 0.591111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.23088017D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.11204 -1.49348 0.16706 0.26179 -0.04742 Iteration 1 RMS(Cart)= 0.00211017 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71424 0.00001 -0.00013 -0.00024 -0.00037 2.71387 R2 2.57982 -0.00030 -0.00001 -0.00002 -0.00003 2.57979 R3 2.05262 -0.00058 0.00014 -0.00015 -0.00002 2.05261 R4 2.57649 -0.00013 0.00009 -0.00015 -0.00006 2.57643 R5 2.05331 -0.00058 0.00016 -0.00018 -0.00002 2.05328 R6 2.84934 -0.00031 0.00004 -0.00008 -0.00004 2.84930 R7 2.05870 0.00008 0.00005 0.00007 0.00013 2.05883 R8 4.25735 0.01536 0.00000 0.00000 0.00000 4.25735 R9 2.91361 0.00027 0.00004 -0.00039 -0.00035 2.91326 R10 2.08962 0.00172 0.00009 0.00019 0.00028 2.08990 R11 2.10167 -0.00001 0.00000 -0.00014 -0.00014 2.10153 R12 2.85177 -0.00044 0.00007 -0.00004 0.00003 2.85180 R13 2.08928 0.00175 0.00018 0.00002 0.00019 2.08947 R14 2.10168 -0.00001 -0.00011 -0.00009 -0.00020 2.10148 R15 2.06004 0.00008 0.00000 0.00012 0.00012 2.06015 R16 4.15740 0.01666 0.00000 0.00000 0.00000 4.15740 R17 5.19019 0.00202 0.00958 0.00345 0.01304 5.20323 R18 5.28838 0.00178 0.00896 0.00191 0.01087 5.29926 R19 4.26576 0.00218 -0.00831 -0.00328 -0.01158 4.25417 R20 4.27006 0.00243 -0.00768 -0.00338 -0.01107 4.25899 R21 2.59547 -0.00095 -0.00015 -0.00019 -0.00034 2.59513 R22 2.66398 -0.00032 0.00006 -0.00001 0.00005 2.66404 R23 2.02225 0.00020 0.00031 -0.00010 0.00021 2.02246 R24 2.02473 0.00026 0.00039 -0.00011 0.00029 2.02502 R25 2.66923 -0.00038 0.00012 -0.00004 0.00007 2.66931 R26 2.74957 -0.00039 0.00022 -0.00009 0.00013 2.74970 R27 2.07522 0.00271 0.00025 -0.00050 -0.00024 2.07498 R28 2.74747 -0.00045 0.00008 -0.00011 -0.00003 2.74745 R29 2.07345 -0.00002 -0.00047 0.00015 -0.00032 2.07313 A1 2.06767 -0.00006 0.00008 -0.00010 -0.00002 2.06765 A2 2.07121 -0.00017 0.00079 0.00015 0.00093 2.07214 A3 2.12449 0.00014 -0.00048 0.00005 -0.00043 2.12406 A4 2.07032 0.00001 -0.00004 -0.00007 -0.00011 2.07022 A5 2.06981 -0.00025 0.00086 0.00027 0.00112 2.07093 A6 2.12433 0.00015 -0.00035 -0.00016 -0.00051 2.12382 A7 2.12200 0.00079 0.00027 0.00020 0.00048 2.12248 A8 2.11070 -0.00023 0.00011 -0.00040 -0.00030 2.11040 A9 2.01089 -0.00011 -0.00030 0.00007 -0.00023 2.01066 A10 1.97950 -0.00011 0.00000 -0.00008 -0.00008 1.97942 A11 1.94020 0.00035 -0.00044 -0.00004 -0.00047 1.93972 A12 1.87139 -0.00019 0.00012 0.00022 0.00034 1.87173 A13 1.92524 -0.00037 -0.00037 0.00013 -0.00023 1.92501 A14 1.90411 0.00005 0.00074 -0.00032 0.00042 1.90453 A15 1.83671 0.00029 -0.00001 0.00008 0.00007 1.83678 A16 1.97896 0.00000 -0.00002 -0.00003 -0.00005 1.97891 A17 1.92534 -0.00059 -0.00039 -0.00003 -0.00042 1.92492 A18 1.90416 0.00011 0.00063 -0.00009 0.00055 1.90471 A19 1.94176 0.00045 -0.00044 -0.00037 -0.00081 1.94095 A20 1.86984 -0.00036 0.00011 0.00039 0.00050 1.87033 A21 1.83708 0.00042 0.00017 0.00017 0.00033 1.83741 A22 2.11520 0.00091 0.00033 0.00032 0.00064 2.11584 A23 2.10830 -0.00023 0.00003 -0.00026 -0.00022 2.10808 A24 2.01102 -0.00014 -0.00038 0.00011 -0.00027 2.01075 A25 1.55493 -0.00020 -0.00312 -0.00062 -0.00373 1.55120 A26 1.53620 -0.00017 -0.00306 -0.00048 -0.00353 1.53267 A27 1.70285 0.00323 0.00126 0.00057 0.00182 1.70468 A28 1.69724 0.00334 0.00217 0.00033 0.00249 1.69974 A29 1.91813 0.00011 0.00002 0.00006 0.00008 1.91821 A30 2.35485 0.00006 0.00089 -0.00016 0.00073 2.35558 A31 1.95457 0.00055 -0.00095 0.00042 -0.00053 1.95404 A32 2.34399 0.00032 0.00100 -0.00010 0.00089 2.34489 A33 1.91493 0.00013 0.00002 -0.00002 0.00000 1.91493 A34 1.95087 0.00046 -0.00095 -0.00005 -0.00099 1.94987 A35 1.89467 0.00027 -0.00095 0.00054 -0.00041 1.89427 A36 1.85781 0.00005 -0.00015 0.00004 -0.00011 1.85770 A37 1.88828 -0.00032 -0.00004 -0.00003 -0.00007 1.88821 A38 1.89705 0.00038 -0.00041 -0.00011 -0.00053 1.89652 A39 2.03071 0.00000 0.00146 -0.00049 0.00096 2.03167 A40 1.88798 -0.00038 -0.00002 0.00009 0.00007 1.88805 A41 1.86404 -0.00021 0.00005 -0.00010 -0.00005 1.86399 A42 1.86011 -0.00052 0.00057 0.00079 0.00135 1.86146 A43 1.84882 -0.00059 -0.00076 0.00065 -0.00011 1.84871 A44 0.92617 -0.00064 -0.00113 -0.00043 -0.00156 0.92461 A45 1.99074 0.00254 0.00089 -0.00013 0.00075 1.99148 A46 1.98372 0.00240 0.00144 0.00005 0.00149 1.98521 A47 1.86379 -0.00018 0.00009 -0.00007 0.00002 1.86381 D1 -0.00713 0.00005 -0.00028 0.00058 0.00030 -0.00682 D2 2.93142 -0.00038 0.00218 0.00079 0.00298 2.93440 D3 -2.93995 0.00053 -0.00228 0.00010 -0.00218 -2.94213 D4 -0.00141 0.00010 0.00018 0.00032 0.00050 -0.00091 D5 0.54264 -0.00165 -0.00058 -0.00071 -0.00129 0.54135 D6 -2.94477 0.00021 -0.00073 -0.00010 -0.00083 -2.94560 D7 -2.81440 -0.00218 0.00165 -0.00020 0.00144 -2.81296 D8 -0.01863 -0.00033 0.00150 0.00040 0.00191 -0.01672 D9 1.06939 0.00046 0.00212 0.00010 0.00222 1.07162 D10 -1.85633 0.00099 -0.00003 -0.00038 -0.00040 -1.85673 D11 -0.52200 0.00156 0.00071 -0.00026 0.00045 -0.52154 D12 2.93247 -0.00016 0.00045 0.00024 0.00070 2.93317 D13 2.82928 0.00206 -0.00197 -0.00053 -0.00251 2.82677 D14 0.00057 0.00034 -0.00223 -0.00003 -0.00226 -0.00170 D15 -1.03577 -0.00063 -0.00252 -0.00096 -0.00349 -1.03926 D16 1.89620 -0.00110 0.00006 -0.00073 -0.00067 1.89553 D17 0.49010 -0.00146 -0.00026 0.00007 -0.00019 0.48991 D18 2.67137 -0.00176 -0.00110 0.00016 -0.00094 2.67044 D19 -1.61302 -0.00133 -0.00126 0.00036 -0.00090 -1.61392 D20 -2.94763 0.00013 0.00005 -0.00049 -0.00044 -2.94807 D21 -0.76635 -0.00017 -0.00079 -0.00040 -0.00119 -0.76754 D22 1.23244 0.00026 -0.00095 -0.00020 -0.00115 1.23129 D23 0.01943 -0.00009 -0.00054 -0.00015 -0.00068 0.01875 D24 2.21048 0.00005 -0.00144 -0.00070 -0.00214 2.20834 D25 -2.06279 0.00029 -0.00109 -0.00056 -0.00166 -2.06445 D26 -2.16987 -0.00018 0.00034 -0.00015 0.00019 -2.16968 D27 0.02118 -0.00004 -0.00057 -0.00070 -0.00126 0.01991 D28 2.03109 0.00020 -0.00022 -0.00056 -0.00078 2.03031 D29 2.10393 -0.00036 0.00012 -0.00014 -0.00001 2.10392 D30 -1.98820 -0.00022 -0.00078 -0.00069 -0.00147 -1.98967 D31 0.02171 0.00002 -0.00043 -0.00055 -0.00098 0.02072 D32 -0.55878 -0.00088 0.00035 -0.00017 0.00018 -0.55859 D33 1.65265 -0.00105 -0.00025 -0.00020 -0.00045 1.65220 D34 -2.57908 -0.00100 0.00043 -0.00046 -0.00003 -2.57911 D35 -0.52449 0.00157 0.00099 0.00046 0.00146 -0.52303 D36 2.94479 -0.00016 0.00106 -0.00004 0.00102 2.94581 D37 -2.70673 0.00199 0.00188 0.00083 0.00271 -2.70402 D38 0.76255 0.00026 0.00194 0.00033 0.00227 0.76482 D39 1.57730 0.00146 0.00184 0.00060 0.00245 1.57975 D40 -1.23661 -0.00026 0.00191 0.00010 0.00201 -1.23460 D41 -1.66338 0.00130 -0.00072 0.00006 -0.00067 -1.66405 D42 0.54858 0.00119 -0.00137 -0.00029 -0.00166 0.54692 D43 2.56803 0.00122 -0.00137 0.00008 -0.00129 2.56674 D44 -1.01986 -0.00040 -0.00091 -0.00011 -0.00103 -1.02089 D45 0.76676 0.00079 -0.00001 -0.00008 -0.00008 0.76668 D46 1.02079 0.00047 0.00101 0.00015 0.00116 1.02195 D47 -0.77953 -0.00100 0.00118 0.00047 0.00163 -0.77790 D48 -0.56108 -0.00070 -0.00184 0.00070 -0.00114 -0.56222 D49 0.52477 0.00064 0.00243 0.00123 0.00366 0.52843 D50 2.70474 0.00271 -0.00083 0.00046 -0.00038 2.70436 D51 0.01325 -0.00007 -0.00076 0.00099 0.00023 0.01348 D52 -0.04294 0.00013 -0.00042 -0.00076 -0.00117 -0.04412 D53 -2.73444 -0.00265 -0.00034 -0.00023 -0.00056 -2.73500 D54 0.05254 0.00055 0.00056 -0.00044 0.00012 0.05266 D55 2.89670 0.00240 0.00064 0.00036 0.00099 2.89769 D56 -1.04821 -0.00062 0.00162 0.00083 0.00244 -1.04576 D57 2.49314 -0.00317 0.00188 -0.00035 0.00154 2.49467 D58 1.11014 0.00057 -0.00227 -0.00089 -0.00315 1.10699 D59 -2.48818 0.00333 -0.00216 -0.00142 -0.00358 -2.49176 D60 -0.07350 -0.00044 0.00063 -0.00112 -0.00049 -0.07399 D61 -2.87319 -0.00254 0.00021 -0.00070 -0.00049 -2.87368 D62 1.94401 -0.00019 -0.00119 -0.00010 -0.00128 1.94273 D63 -0.09532 -0.00080 -0.00015 -0.00026 -0.00040 -0.09572 D64 -2.12093 -0.00023 -0.00003 -0.00037 -0.00040 -2.12133 D65 -1.51202 -0.00043 0.00055 -0.00003 0.00050 -1.51152 D66 -0.49141 0.00008 -0.00018 -0.00053 -0.00069 -0.49210 D67 0.50197 -0.00003 -0.00036 0.00025 -0.00013 0.50185 D68 1.52258 0.00048 -0.00109 -0.00025 -0.00132 1.52126 D69 2.63732 -0.00023 0.00032 -0.00007 0.00024 2.63755 D70 -2.62526 0.00028 -0.00040 -0.00057 -0.00096 -2.62622 D71 0.10297 0.00076 -0.00029 0.00083 0.00054 0.10351 D72 -1.93477 0.00023 0.00110 0.00024 0.00133 -1.93344 D73 2.12878 0.00023 -0.00042 0.00086 0.00044 2.12922 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.008919 0.001800 NO RMS Displacement 0.002111 0.001200 NO Predicted change in Energy=-1.827585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108734 0.547437 0.551637 2 6 0 -3.107527 1.983525 0.542480 3 6 0 -2.004628 2.632560 0.072174 4 6 0 -0.625891 2.033198 0.187361 5 6 0 -0.627739 0.491693 0.206869 6 6 0 -2.007168 -0.107229 0.080853 7 1 0 -4.042593 0.027412 0.744760 8 1 0 -4.041606 2.506556 0.728290 9 1 0 -2.029816 3.702139 -0.133600 10 1 0 0.039200 2.405886 -0.613785 11 1 0 0.052040 0.097584 -0.571045 12 1 0 -2.031940 -1.181919 -0.100621 13 1 0 -0.203791 0.138905 1.172515 14 1 0 -0.181207 2.408974 1.134870 15 6 0 -2.262274 1.901947 -2.043329 16 6 0 -2.248520 0.529107 -2.011234 17 6 0 -4.422405 1.187406 -2.380397 18 8 0 -3.567374 2.362735 -2.311241 19 1 0 -1.527431 2.661960 -2.210046 20 1 0 -1.497142 -0.216613 -2.177518 21 1 0 -5.097514 1.195492 -1.514469 22 8 0 -3.544560 0.033241 -2.275157 23 1 0 -4.897308 1.167159 -3.369126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436117 0.000000 3 C 2.407628 1.363386 0.000000 4 C 2.916280 2.507407 1.507786 0.000000 5 C 2.505455 2.913339 2.548976 1.541630 0.000000 6 C 1.365164 2.407310 2.739804 2.549646 1.509109 7 H 1.086193 2.177532 3.375273 4.000965 3.487994 8 H 2.177062 1.086550 2.143745 3.490527 3.998254 9 H 3.403786 2.138266 1.089485 2.204401 3.519759 10 H 3.836864 3.378939 2.167753 1.105929 2.186874 11 H 3.384269 3.844421 3.327118 2.186635 1.105700 12 H 2.139065 3.404483 3.818489 3.520921 2.206197 13 H 2.998513 3.497320 3.266815 2.176475 1.112054 14 H 3.517939 3.015839 2.122305 1.112081 2.176360 15 C 3.047136 2.721675 2.252893 2.769648 3.118318 16 C 2.703444 3.061809 2.970620 3.119140 2.747419 17 C 3.275990 3.302411 3.734865 4.660715 4.645153 18 O 3.420778 2.915302 2.862804 3.873490 4.299201 19 H 3.820814 3.245517 2.331761 2.637362 3.370606 20 H 3.260259 3.851277 3.665575 3.378370 2.634931 21 H 2.940070 2.968515 3.761455 4.857303 4.841201 22 O 2.906046 3.454516 3.825940 4.310737 3.857263 23 H 4.353784 4.378406 4.728377 5.625267 5.610099 6 7 8 9 10 6 C 0.000000 7 H 2.145193 0.000000 8 H 3.374905 2.479199 0.000000 9 H 3.815467 4.280936 2.493907 0.000000 10 H 3.314497 4.915670 4.297008 2.488308 0.000000 11 H 2.169621 4.301428 4.924363 4.185487 2.308734 12 H 1.090186 2.493968 4.281436 4.884170 4.174363 13 H 2.122375 3.864169 4.531217 4.211525 2.896397 14 H 3.282737 4.553496 3.882977 2.588175 1.762493 15 C 2.934964 3.802217 3.348648 2.634728 2.755781 16 C 2.200000 3.326544 3.824977 3.693436 3.272434 17 C 3.683368 3.355063 3.398396 4.134787 4.950912 18 O 3.775855 3.875398 3.079663 2.983321 3.986300 19 H 3.625848 4.690177 3.870277 2.376129 2.251212 20 H 2.317829 3.883114 4.725850 4.451737 3.418057 21 H 3.713809 2.753432 2.804245 4.195337 5.353701 22 O 2.816752 3.060714 3.922376 4.510159 4.607921 23 H 4.677535 4.353576 4.394886 5.011713 5.787526 11 12 13 14 15 11 H 0.000000 12 H 2.490261 0.000000 13 H 1.762714 2.589899 0.000000 14 H 2.882199 4.224472 2.270493 0.000000 15 C 3.283198 3.652040 4.205630 3.832605 0.000000 16 C 2.748260 2.573900 3.803871 4.207808 1.373284 17 C 4.947941 4.065145 5.614200 5.642437 2.300076 18 O 4.610786 4.450727 5.328758 4.831557 1.409747 19 H 3.428859 4.413571 4.422618 3.614524 1.070238 20 H 2.253762 2.351877 3.608583 4.426885 2.256486 21 H 5.349146 4.129019 5.681970 5.715034 2.969404 22 O 3.980411 2.914316 4.801910 5.346451 2.278172 23 H 5.785265 4.940813 6.611574 6.638501 3.039911 16 17 18 19 20 16 C 0.000000 17 C 2.301176 0.000000 18 O 2.278502 1.455081 0.000000 19 H 2.260212 3.253337 2.064253 0.000000 20 H 1.071596 3.251090 3.310102 2.878916 0.000000 21 H 2.967762 1.098030 2.082938 3.921715 3.923819 22 O 1.412536 1.453886 2.329886 3.314094 2.064916 23 H 3.044184 1.097055 2.077799 3.864449 3.859518 21 22 23 21 H 0.000000 22 O 2.083541 0.000000 23 H 1.865648 2.076648 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575136 0.680449 1.452117 2 6 0 -0.606318 -0.755030 1.422784 3 6 0 -1.061883 -1.375377 0.297417 4 6 0 -2.095869 -0.735507 -0.594131 5 6 0 -2.068903 0.805402 -0.555456 6 6 0 -0.995969 1.363178 0.347376 7 1 0 -0.044102 1.174657 2.260557 8 1 0 -0.096689 -1.303473 2.210236 9 1 0 -0.925130 -2.446750 0.154469 10 1 0 -2.001581 -1.094785 -1.635815 11 1 0 -1.981785 1.213177 -1.579518 12 1 0 -0.821782 2.435310 0.254107 13 1 0 -3.044928 1.177548 -0.173951 14 1 0 -3.092225 -1.091134 -0.251306 15 6 0 0.644070 -0.668418 -0.993110 16 6 0 0.646798 0.704447 -0.959296 17 6 0 2.418014 -0.019256 0.319164 18 8 0 1.738702 -1.168790 -0.259081 19 1 0 0.227707 -1.408070 -1.645003 20 1 0 0.257167 1.470337 -1.599544 21 1 0 2.274852 -0.040387 1.407617 22 8 0 1.756783 1.160594 -0.214232 23 1 0 3.455800 -0.020183 -0.036542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9486454 1.0748705 0.9855948 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7688563417 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000192 0.000371 -0.000037 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.104983912103E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9997 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 -0.000136394 -0.000008968 -0.000008230 2 6 -0.000144339 -0.000009182 0.000009522 3 6 0.002457978 0.006495979 0.018980683 4 6 -0.000096254 0.000034632 0.000010476 5 6 -0.000116205 -0.000037341 -0.000019291 6 6 0.002558013 -0.006362221 0.021228928 7 1 0.000064456 -0.000048433 0.000045745 8 1 0.000043465 0.000030756 -0.000003825 9 1 -0.000025634 0.000061355 -0.000010969 10 1 0.000037188 0.000076549 -0.000046814 11 1 0.000067434 -0.000078904 -0.000035076 12 1 -0.000023257 -0.000059035 0.000003902 13 1 0.000022657 -0.000012962 -0.000009585 14 1 0.000021666 0.000012051 -0.000009404 15 6 -0.002307871 -0.006537368 -0.019009265 16 6 -0.002401349 0.006437228 -0.021350204 17 6 0.000030914 0.000050540 0.000189499 18 8 -0.000052088 -0.000037297 -0.000031889 19 1 0.000012912 -0.000091934 0.000125062 20 1 -0.000010029 0.000083845 0.000119548 21 1 0.000087605 0.000009661 -0.000145422 22 8 -0.000028188 -0.000006214 -0.000012003 23 1 -0.000062679 -0.000002740 -0.000021387 ------------------------------------------------------------------- Cartesian Forces: Max 0.021350204 RMS 0.005134254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016668449 RMS 0.002140130 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -3.67D-06 DEPred=-1.83D-06 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 4.0363D+00 8.2746D-02 Trust test= 2.01D+00 RLast= 2.76D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00620 0.00805 0.01067 0.01313 Eigenvalues --- 0.01605 0.01704 0.01940 0.01970 0.02000 Eigenvalues --- 0.02363 0.02863 0.03100 0.03497 0.03730 Eigenvalues --- 0.04281 0.04582 0.04823 0.05090 0.05375 Eigenvalues --- 0.05510 0.06547 0.07077 0.07252 0.07460 Eigenvalues --- 0.09279 0.09708 0.10539 0.11489 0.13458 Eigenvalues --- 0.13790 0.14849 0.15312 0.16304 0.17660 Eigenvalues --- 0.19457 0.20397 0.21790 0.27043 0.27457 Eigenvalues --- 0.29406 0.30850 0.31774 0.31910 0.32022 Eigenvalues --- 0.32332 0.32544 0.33603 0.34077 0.34524 Eigenvalues --- 0.34671 0.34998 0.35517 0.35852 0.36717 Eigenvalues --- 0.39250 0.40690 0.45429 0.51439 0.56136 Eigenvalues --- 0.595841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.18767164D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39271 -0.35633 -0.24663 0.19653 0.01371 Iteration 1 RMS(Cart)= 0.00081974 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000213 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71387 0.00013 -0.00008 0.00008 0.00001 2.71387 R2 2.57979 -0.00027 0.00006 -0.00001 0.00005 2.57984 R3 2.05261 -0.00056 -0.00007 -0.00003 -0.00009 2.05251 R4 2.57643 -0.00006 0.00004 0.00008 0.00012 2.57655 R5 2.05328 -0.00057 -0.00006 0.00000 -0.00006 2.05322 R6 2.84930 -0.00029 -0.00007 -0.00007 -0.00015 2.84916 R7 2.05883 0.00006 0.00016 0.00005 0.00021 2.05904 R8 4.25735 0.01537 0.00000 0.00000 0.00000 4.25735 R9 2.91326 0.00038 -0.00005 0.00017 0.00012 2.91338 R10 2.08990 0.00169 0.00023 -0.00002 0.00021 2.09011 R11 2.10153 0.00000 -0.00002 0.00000 -0.00002 2.10150 R12 2.85180 -0.00041 -0.00003 -0.00010 -0.00013 2.85167 R13 2.08947 0.00176 0.00019 0.00008 0.00026 2.08973 R14 2.10148 0.00000 -0.00003 -0.00001 -0.00004 2.10144 R15 2.06015 0.00006 0.00015 0.00004 0.00019 2.06035 R16 4.15740 0.01667 0.00000 0.00000 0.00000 4.15740 R17 5.20323 0.00199 0.00177 0.00192 0.00369 5.20692 R18 5.29926 0.00176 0.00114 0.00135 0.00249 5.30175 R19 4.25417 0.00225 -0.00393 -0.00177 -0.00569 4.24848 R20 4.25899 0.00250 -0.00371 -0.00139 -0.00511 4.25388 R21 2.59513 -0.00081 -0.00024 0.00010 -0.00014 2.59499 R22 2.66404 -0.00034 0.00011 -0.00002 0.00009 2.66412 R23 2.02246 0.00020 0.00001 -0.00006 -0.00005 2.02241 R24 2.02502 0.00025 0.00003 -0.00009 -0.00006 2.02496 R25 2.66931 -0.00039 0.00009 0.00001 0.00010 2.66941 R26 2.74970 -0.00039 0.00001 -0.00009 -0.00008 2.74963 R27 2.07498 0.00274 -0.00020 -0.00017 -0.00037 2.07460 R28 2.74745 -0.00041 -0.00002 0.00005 0.00003 2.74747 R29 2.07313 0.00005 -0.00012 0.00017 0.00005 2.07318 A1 2.06765 -0.00005 -0.00004 -0.00005 -0.00010 2.06755 A2 2.07214 -0.00021 0.00058 0.00005 0.00064 2.07278 A3 2.12406 0.00016 -0.00034 0.00001 -0.00034 2.12372 A4 2.07022 0.00002 -0.00007 -0.00004 -0.00011 2.07011 A5 2.07093 -0.00030 0.00066 -0.00001 0.00065 2.07159 A6 2.12382 0.00019 -0.00040 0.00007 -0.00034 2.12348 A7 2.12248 0.00075 0.00034 0.00006 0.00040 2.12288 A8 2.11040 -0.00021 -0.00024 -0.00009 -0.00033 2.11008 A9 2.01066 -0.00009 -0.00010 0.00010 0.00000 2.01067 A10 1.97942 -0.00009 -0.00005 -0.00003 -0.00008 1.97935 A11 1.93972 0.00034 0.00000 -0.00031 -0.00031 1.93942 A12 1.87173 -0.00020 0.00014 0.00007 0.00021 1.87194 A13 1.92501 -0.00038 0.00002 0.00013 0.00015 1.92516 A14 1.90453 0.00005 0.00020 0.00005 0.00025 1.90478 A15 1.83678 0.00031 -0.00032 0.00009 -0.00023 1.83656 A16 1.97891 0.00001 -0.00003 -0.00005 -0.00007 1.97884 A17 1.92492 -0.00060 -0.00007 0.00029 0.00022 1.92513 A18 1.90471 0.00011 0.00024 -0.00010 0.00015 1.90486 A19 1.94095 0.00046 -0.00010 -0.00006 -0.00016 1.94079 A20 1.87033 -0.00037 0.00018 -0.00004 0.00014 1.87047 A21 1.83741 0.00043 -0.00023 -0.00006 -0.00029 1.83713 A22 2.11584 0.00089 0.00037 0.00007 0.00044 2.11628 A23 2.10808 -0.00022 -0.00021 -0.00019 -0.00040 2.10768 A24 2.01075 -0.00012 -0.00011 0.00001 -0.00010 2.01065 A25 1.55120 -0.00015 -0.00146 -0.00032 -0.00178 1.54942 A26 1.53267 -0.00011 -0.00140 -0.00001 -0.00141 1.53126 A27 1.70468 0.00320 0.00031 0.00000 0.00031 1.70499 A28 1.69974 0.00333 0.00043 0.00024 0.00066 1.70040 A29 1.91821 0.00010 0.00001 0.00000 0.00001 1.91822 A30 2.35558 0.00001 0.00050 -0.00033 0.00016 2.35574 A31 1.95404 0.00060 -0.00027 0.00024 -0.00004 1.95400 A32 2.34489 0.00028 0.00061 -0.00019 0.00042 2.34531 A33 1.91493 0.00011 0.00000 0.00000 0.00001 1.91494 A34 1.94987 0.00054 -0.00047 0.00042 -0.00005 1.94982 A35 1.89427 0.00026 -0.00007 0.00005 -0.00002 1.89425 A36 1.85770 0.00006 -0.00007 0.00008 0.00001 1.85771 A37 1.88821 -0.00030 0.00000 0.00006 0.00005 1.88827 A38 1.89652 0.00041 -0.00022 0.00026 0.00004 1.89656 A39 2.03167 -0.00003 0.00030 -0.00040 -0.00010 2.03156 A40 1.88805 -0.00039 0.00004 -0.00001 0.00004 1.88809 A41 1.86399 -0.00019 -0.00003 -0.00004 -0.00007 1.86392 A42 1.86146 -0.00048 0.00060 0.00085 0.00146 1.86291 A43 1.84871 -0.00055 0.00020 0.00047 0.00067 1.84938 A44 0.92461 -0.00064 0.00018 -0.00028 -0.00010 0.92450 A45 1.99148 0.00250 0.00081 -0.00010 0.00071 1.99219 A46 1.98521 0.00237 0.00097 -0.00013 0.00084 1.98605 A47 1.86381 -0.00017 -0.00002 -0.00007 -0.00009 1.86372 D1 -0.00682 0.00004 0.00012 -0.00047 -0.00036 -0.00718 D2 2.93440 -0.00041 0.00109 -0.00038 0.00071 2.93511 D3 -2.94213 0.00055 -0.00085 -0.00051 -0.00136 -2.94349 D4 -0.00091 0.00009 0.00013 -0.00042 -0.00029 -0.00120 D5 0.54135 -0.00163 -0.00067 0.00034 -0.00032 0.54102 D6 -2.94560 0.00022 -0.00050 -0.00004 -0.00054 -2.94614 D7 -2.81296 -0.00220 0.00044 0.00039 0.00083 -2.81213 D8 -0.01672 -0.00035 0.00061 0.00001 0.00062 -0.01610 D9 1.07162 0.00044 0.00041 0.00041 0.00082 1.07244 D10 -1.85673 0.00099 -0.00063 0.00038 -0.00025 -1.85698 D11 -0.52154 0.00156 0.00039 0.00025 0.00064 -0.52090 D12 2.93317 -0.00017 0.00038 -0.00006 0.00033 2.93350 D13 2.82677 0.00209 -0.00075 0.00017 -0.00058 2.82619 D14 -0.00170 0.00036 -0.00075 -0.00014 -0.00090 -0.00260 D15 -1.03926 -0.00060 -0.00078 -0.00011 -0.00089 -1.04015 D16 1.89553 -0.00109 0.00028 -0.00003 0.00024 1.89577 D17 0.48991 -0.00146 -0.00032 0.00013 -0.00019 0.48972 D18 2.67044 -0.00177 -0.00033 0.00004 -0.00029 2.67015 D19 -1.61392 -0.00133 -0.00063 0.00003 -0.00060 -1.61452 D20 -2.94807 0.00015 -0.00035 0.00039 0.00004 -2.94802 D21 -0.76754 -0.00016 -0.00035 0.00030 -0.00005 -0.76759 D22 1.23129 0.00027 -0.00066 0.00029 -0.00037 1.23092 D23 0.01875 -0.00010 -0.00017 -0.00026 -0.00043 0.01832 D24 2.20834 0.00005 -0.00038 -0.00015 -0.00052 2.20782 D25 -2.06445 0.00029 -0.00055 -0.00011 -0.00067 -2.06511 D26 -2.16968 -0.00018 -0.00015 0.00007 -0.00008 -2.16976 D27 0.01991 -0.00003 -0.00035 0.00018 -0.00018 0.01974 D28 2.03031 0.00021 -0.00053 0.00021 -0.00032 2.02999 D29 2.10392 -0.00037 0.00011 -0.00015 -0.00004 2.10389 D30 -1.98967 -0.00022 -0.00009 -0.00004 -0.00013 -1.98980 D31 0.02072 0.00002 -0.00027 0.00000 -0.00027 0.02045 D32 -0.55859 -0.00090 0.00004 -0.00035 -0.00031 -0.55890 D33 1.65220 -0.00105 -0.00001 -0.00051 -0.00052 1.65168 D34 -2.57911 -0.00101 0.00005 -0.00033 -0.00028 -2.57939 D35 -0.52303 0.00156 0.00066 0.00003 0.00069 -0.52234 D36 2.94581 -0.00016 0.00053 0.00043 0.00096 2.94677 D37 -2.70402 0.00199 0.00086 -0.00027 0.00059 -2.70343 D38 0.76482 0.00027 0.00072 0.00013 0.00085 0.76568 D39 1.57975 0.00145 0.00108 -0.00014 0.00093 1.58068 D40 -1.23460 -0.00027 0.00094 0.00026 0.00120 -1.23340 D41 -1.66405 0.00129 -0.00035 -0.00003 -0.00038 -1.66443 D42 0.54692 0.00119 -0.00051 0.00008 -0.00043 0.54648 D43 2.56674 0.00122 -0.00048 -0.00003 -0.00051 2.56623 D44 -1.02089 -0.00041 -0.00005 -0.00015 -0.00020 -1.02108 D45 0.76668 0.00076 0.00071 -0.00033 0.00038 0.76706 D46 1.02195 0.00048 0.00008 0.00007 0.00015 1.02210 D47 -0.77790 -0.00096 -0.00036 0.00018 -0.00017 -0.77807 D48 -0.56222 -0.00069 -0.00068 0.00014 -0.00054 -0.56276 D49 0.52843 0.00059 0.00160 -0.00039 0.00122 0.52965 D50 2.70436 0.00273 0.00038 0.00019 0.00057 2.70493 D51 0.01348 -0.00008 0.00012 -0.00062 -0.00051 0.01297 D52 -0.04412 0.00015 -0.00033 0.00043 0.00010 -0.04402 D53 -2.73500 -0.00267 -0.00060 -0.00038 -0.00098 -2.73598 D54 0.05266 0.00056 0.00041 0.00072 0.00112 0.05378 D55 2.89769 0.00240 0.00112 0.00040 0.00152 2.89921 D56 -1.04576 -0.00063 0.00131 0.00001 0.00132 -1.04444 D57 2.49467 -0.00317 0.00054 0.00030 0.00084 2.49551 D58 1.10699 0.00057 -0.00159 -0.00068 -0.00228 1.10471 D59 -2.49176 0.00335 -0.00123 0.00006 -0.00118 -2.49294 D60 -0.07399 -0.00043 -0.00059 0.00027 -0.00032 -0.07431 D61 -2.87368 -0.00253 -0.00107 -0.00019 -0.00126 -2.87494 D62 1.94273 -0.00017 -0.00108 -0.00016 -0.00124 1.94149 D63 -0.09572 -0.00081 -0.00075 -0.00053 -0.00128 -0.09700 D64 -2.12133 -0.00024 -0.00076 -0.00059 -0.00135 -2.12268 D65 -1.51152 -0.00043 -0.00030 0.00019 -0.00010 -1.51162 D66 -0.49210 0.00006 0.00035 -0.00017 0.00017 -0.49193 D67 0.50185 0.00000 -0.00054 0.00045 -0.00008 0.50176 D68 1.52126 0.00049 0.00011 0.00008 0.00019 1.52145 D69 2.63755 -0.00021 -0.00045 0.00036 -0.00008 2.63747 D70 -2.62622 0.00028 0.00020 -0.00001 0.00019 -2.62603 D71 0.10351 0.00076 0.00081 0.00017 0.00099 0.10449 D72 -1.93344 0.00022 0.00105 -0.00006 0.00099 -1.93245 D73 2.12922 0.00025 0.00080 0.00027 0.00107 2.13029 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003506 0.001800 NO RMS Displacement 0.000820 0.001200 YES Predicted change in Energy=-6.711127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.109150 0.547508 0.552122 2 6 0 -3.108045 1.983598 0.542844 3 6 0 -2.005011 2.632571 0.072582 4 6 0 -0.626241 2.033337 0.187024 5 6 0 -0.628055 0.491763 0.206119 6 6 0 -2.007560 -0.107013 0.081114 7 1 0 -4.042370 0.026853 0.746361 8 1 0 -4.041621 2.507189 0.729406 9 1 0 -2.030393 3.702304 -0.132964 10 1 0 0.038259 2.406449 -0.614569 11 1 0 0.051025 0.097600 -0.572576 12 1 0 -2.032461 -1.181913 -0.099718 13 1 0 -0.203085 0.138569 1.171142 14 1 0 -0.180833 2.409119 1.134175 15 6 0 -2.261862 1.901629 -2.042904 16 6 0 -2.248229 0.528854 -2.011194 17 6 0 -4.421874 1.187448 -2.381098 18 8 0 -3.566664 2.362610 -2.312177 19 1 0 -1.526855 2.661759 -2.208191 20 1 0 -1.496931 -0.217153 -2.176331 21 1 0 -5.096647 1.195684 -1.515158 22 8 0 -3.544183 0.033127 -2.276086 23 1 0 -4.897141 1.167260 -3.369682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436120 0.000000 3 C 2.407606 1.363451 0.000000 4 C 2.916474 2.507675 1.507708 0.000000 5 C 2.505726 2.913642 2.548901 1.541693 0.000000 6 C 1.365191 2.407263 2.739599 2.549580 1.509038 7 H 1.086144 2.177896 3.375585 4.001096 3.487915 8 H 2.177448 1.086516 2.143576 3.490492 3.998526 9 H 3.403792 2.138224 1.089597 2.204423 3.519815 10 H 3.837058 3.379000 2.167547 1.106040 2.187127 11 H 3.384386 3.844590 3.327099 2.186953 1.105839 12 H 2.138938 3.404443 3.818472 3.521010 2.206147 13 H 2.999272 3.498240 3.267081 2.176625 1.112032 14 H 3.518441 3.016507 2.122390 1.112069 2.176591 15 C 3.047245 2.721918 2.252894 2.768606 3.116914 16 C 2.704093 3.062462 2.971010 3.118730 2.746419 17 C 3.276667 3.302944 3.734990 4.660215 4.644430 18 O 3.421713 2.916355 2.863340 3.873049 4.298523 19 H 3.820084 3.244728 2.330538 2.634971 3.368325 20 H 3.260124 3.851351 3.665608 3.377611 2.633168 21 H 2.940054 2.968285 3.760821 4.856296 4.840105 22 O 2.907336 3.455563 3.826539 4.310700 3.856876 23 H 4.354486 4.378942 4.728714 5.625018 5.609612 6 7 8 9 10 6 C 0.000000 7 H 2.144976 0.000000 8 H 3.375165 2.480394 0.000000 9 H 3.815396 4.281379 2.493396 0.000000 10 H 3.314641 4.915907 4.296725 2.488073 0.000000 11 H 2.169551 4.301218 4.924533 4.185624 2.309266 12 H 1.090289 2.493331 4.281781 4.884331 4.174841 13 H 2.122405 3.864327 4.532092 4.211882 2.896600 14 H 3.282803 4.553796 3.883187 2.588212 1.762418 15 C 2.934411 3.803287 3.349619 2.635124 2.754186 16 C 2.200001 3.327920 3.826349 3.694047 3.271690 17 C 3.683345 3.357380 3.400226 4.134947 4.949685 18 O 3.775935 3.877720 3.081836 2.983937 3.984880 19 H 3.624651 4.690407 3.870066 2.375468 2.248199 20 H 2.317096 3.883416 4.726605 4.452199 3.417484 21 H 3.713160 2.755382 2.805564 4.194701 5.352034 22 O 2.817311 3.063236 3.924463 4.510808 4.607297 23 H 4.677760 4.355797 4.396572 5.012089 5.786571 11 12 13 14 15 11 H 0.000000 12 H 2.490313 0.000000 13 H 1.762613 2.589474 0.000000 14 H 2.882686 4.224516 2.270960 0.000000 15 C 3.281133 3.651962 4.204407 3.831718 0.000000 16 C 2.746302 2.574300 3.802920 4.207478 1.373209 17 C 4.946245 4.065447 5.613977 5.642345 2.300018 18 O 4.609138 4.451112 5.328558 4.831497 1.409794 19 H 3.426347 4.413061 4.420266 3.612065 1.070211 20 H 2.251059 2.351568 3.606404 4.425932 2.256582 21 H 5.347221 4.128641 5.681606 5.714597 2.968650 22 O 3.978897 2.915168 4.801816 5.346713 2.278162 23 H 5.783798 4.941424 6.611463 6.638562 3.040449 16 17 18 19 20 16 C 0.000000 17 C 2.301153 0.000000 18 O 2.278490 1.455040 0.000000 19 H 2.260193 3.253402 2.064248 0.000000 20 H 1.071563 3.251173 3.310200 2.879244 0.000000 21 H 2.967186 1.097833 2.082740 3.920852 3.923164 22 O 1.412589 1.453900 2.329871 3.314201 2.064905 23 H 3.044632 1.097080 2.077823 3.865412 3.860326 21 22 23 21 H 0.000000 22 O 2.083433 0.000000 23 H 1.865441 2.076705 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575739 0.679921 1.452893 2 6 0 -0.606964 -0.755549 1.423025 3 6 0 -1.062313 -1.375361 0.297198 4 6 0 -2.095356 -0.735154 -0.595069 5 6 0 -2.067906 0.805803 -0.556150 6 6 0 -0.995907 1.362960 0.348057 7 1 0 -0.046170 1.174419 2.262051 8 1 0 -0.098623 -1.304887 2.210639 9 1 0 -0.925693 -2.446862 0.154217 10 1 0 -1.999999 -1.094520 -1.636745 11 1 0 -1.979285 1.213958 -1.580081 12 1 0 -0.821886 2.435309 0.255781 13 1 0 -3.044285 1.178390 -0.176046 14 1 0 -3.092150 -1.090743 -0.253521 15 6 0 0.643681 -0.667844 -0.992970 16 6 0 0.646956 0.704937 -0.958852 17 6 0 2.417924 -0.019776 0.319338 18 8 0 1.738712 -1.168833 -0.259869 19 1 0 0.226322 -1.407304 -1.644401 20 1 0 0.256931 1.471406 -1.598111 21 1 0 2.274092 -0.041412 1.407493 22 8 0 1.757348 1.160511 -0.213942 23 1 0 3.455998 -0.020798 -0.035609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9481737 1.0748319 0.9856838 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7650371341 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000190 0.000113 0.000066 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.104993623324E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9997 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 -0.000059699 -0.000004637 0.000003000 2 6 -0.000026117 0.000016122 0.000022967 3 6 0.002340147 0.006536986 0.019003802 4 6 -0.000036205 -0.000001428 -0.000012611 5 6 -0.000046809 0.000004500 -0.000028643 6 6 0.002499642 -0.006439778 0.021263335 7 1 0.000020002 -0.000007012 0.000022115 8 1 0.000008835 -0.000014860 -0.000025342 9 1 -0.000013871 0.000017587 -0.000002362 10 1 0.000034454 0.000036536 -0.000011719 11 1 0.000043442 -0.000030552 0.000004690 12 1 -0.000013813 -0.000023198 -0.000006640 13 1 0.000013658 0.000001950 0.000005626 14 1 0.000006505 -0.000009354 0.000000072 15 6 -0.002339556 -0.006481787 -0.019068511 16 6 -0.002469924 0.006387451 -0.021313756 17 6 0.000048820 0.000033935 0.000103816 18 8 -0.000010226 -0.000038729 -0.000006248 19 1 0.000019296 -0.000084146 0.000063823 20 1 -0.000002732 0.000081510 0.000070379 21 1 0.000022925 0.000001847 -0.000065223 22 8 0.000004634 0.000018404 -0.000005250 23 1 -0.000043408 -0.000001348 -0.000017321 ------------------------------------------------------------------- Cartesian Forces: Max 0.021313756 RMS 0.005138005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016690298 RMS 0.002143581 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -9.71D-07 DEPred=-6.71D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.15D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00194 0.00567 0.00815 0.01031 0.01311 Eigenvalues --- 0.01607 0.01715 0.01936 0.01950 0.01982 Eigenvalues --- 0.02372 0.02840 0.03153 0.03416 0.03602 Eigenvalues --- 0.03783 0.04589 0.05066 0.05108 0.05374 Eigenvalues --- 0.05448 0.06260 0.07078 0.07249 0.07475 Eigenvalues --- 0.09094 0.09844 0.10552 0.11493 0.13475 Eigenvalues --- 0.14316 0.14849 0.15179 0.16304 0.17379 Eigenvalues --- 0.19449 0.20379 0.21837 0.27182 0.27466 Eigenvalues --- 0.28947 0.30863 0.31043 0.31820 0.32069 Eigenvalues --- 0.32210 0.32544 0.32869 0.34003 0.34510 Eigenvalues --- 0.34546 0.34725 0.35020 0.35558 0.36148 Eigenvalues --- 0.38475 0.40643 0.45631 0.51531 0.55249 Eigenvalues --- 0.598071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.17423944D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36611 -0.25980 -0.36358 0.32571 -0.06844 Iteration 1 RMS(Cart)= 0.00030646 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000110 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71387 0.00011 -0.00006 0.00006 0.00001 2.71388 R2 2.57984 -0.00029 0.00000 0.00006 0.00007 2.57990 R3 2.05251 -0.00054 -0.00011 0.00003 -0.00008 2.05243 R4 2.57655 -0.00014 0.00001 0.00002 0.00004 2.57659 R5 2.05322 -0.00055 -0.00010 0.00002 -0.00008 2.05314 R6 2.84916 -0.00026 -0.00013 0.00006 -0.00007 2.84908 R7 2.05904 0.00002 0.00012 0.00000 0.00012 2.05916 R8 4.25735 0.01540 0.00000 0.00000 0.00000 4.25735 R9 2.91338 0.00031 -0.00005 0.00006 0.00001 2.91338 R10 2.09011 0.00167 0.00011 0.00002 0.00013 2.09024 R11 2.10150 0.00000 -0.00002 0.00002 0.00000 2.10150 R12 2.85167 -0.00039 -0.00014 0.00007 -0.00006 2.85160 R13 2.08973 0.00171 0.00013 -0.00003 0.00009 2.08982 R14 2.10144 0.00001 -0.00001 0.00004 0.00003 2.10147 R15 2.06035 0.00002 0.00012 0.00002 0.00014 2.06048 R16 4.15740 0.01669 0.00000 0.00000 0.00000 4.15740 R17 5.20692 0.00198 -0.00076 0.00122 0.00046 5.20738 R18 5.30175 0.00174 -0.00113 0.00023 -0.00090 5.30084 R19 4.24848 0.00230 -0.00121 -0.00059 -0.00180 4.24668 R20 4.25388 0.00253 -0.00100 -0.00056 -0.00157 4.25232 R21 2.59499 -0.00078 -0.00011 0.00006 -0.00005 2.59494 R22 2.66412 -0.00037 0.00005 -0.00006 0.00000 2.66412 R23 2.02241 0.00022 -0.00010 -0.00005 -0.00014 2.02227 R24 2.02496 0.00027 -0.00012 -0.00004 -0.00016 2.02480 R25 2.66941 -0.00043 0.00004 -0.00007 -0.00003 2.66938 R26 2.74963 -0.00035 -0.00010 -0.00001 -0.00011 2.74952 R27 2.07460 0.00283 -0.00028 0.00002 -0.00026 2.07434 R28 2.74747 -0.00041 -0.00002 0.00000 -0.00002 2.74746 R29 2.07318 0.00003 0.00009 0.00005 0.00014 2.07332 A1 2.06755 -0.00004 -0.00008 0.00000 -0.00009 2.06746 A2 2.07278 -0.00023 0.00026 -0.00006 0.00020 2.07298 A3 2.12372 0.00017 -0.00015 0.00008 -0.00007 2.12366 A4 2.07011 0.00004 -0.00007 0.00002 -0.00005 2.07006 A5 2.07159 -0.00032 0.00026 -0.00006 0.00021 2.07179 A6 2.12348 0.00019 -0.00018 0.00003 -0.00014 2.12334 A7 2.12288 0.00073 0.00021 -0.00003 0.00017 2.12305 A8 2.11008 -0.00019 -0.00023 -0.00001 -0.00023 2.10984 A9 2.01067 -0.00009 0.00004 0.00003 0.00007 2.01074 A10 1.97935 -0.00008 -0.00004 -0.00001 -0.00005 1.97929 A11 1.93942 0.00035 -0.00001 0.00005 0.00004 1.93945 A12 1.87194 -0.00020 0.00012 -0.00004 0.00009 1.87203 A13 1.92516 -0.00040 0.00013 0.00008 0.00021 1.92538 A14 1.90478 0.00004 -0.00001 -0.00010 -0.00011 1.90467 A15 1.83656 0.00033 -0.00020 0.00000 -0.00020 1.83636 A16 1.97884 0.00002 -0.00004 0.00002 -0.00002 1.97881 A17 1.92513 -0.00062 0.00017 0.00002 0.00019 1.92532 A18 1.90486 0.00010 -0.00004 -0.00004 -0.00008 1.90478 A19 1.94079 0.00046 0.00006 0.00000 0.00006 1.94085 A20 1.87047 -0.00037 0.00008 0.00000 0.00008 1.87056 A21 1.83713 0.00044 -0.00025 -0.00001 -0.00026 1.83687 A22 2.11628 0.00085 0.00022 -0.00003 0.00019 2.11647 A23 2.10768 -0.00019 -0.00023 0.00001 -0.00022 2.10746 A24 2.01065 -0.00011 0.00000 0.00005 0.00006 2.01071 A25 1.54942 -0.00012 -0.00031 -0.00023 -0.00053 1.54889 A26 1.53126 -0.00008 -0.00017 0.00001 -0.00016 1.53110 A27 1.70499 0.00323 -0.00017 0.00002 -0.00015 1.70483 A28 1.70040 0.00334 -0.00018 -0.00012 -0.00030 1.70010 A29 1.91822 0.00009 0.00001 0.00000 0.00001 1.91824 A30 2.35574 0.00000 0.00004 -0.00027 -0.00024 2.35551 A31 1.95400 0.00063 0.00008 0.00033 0.00041 1.95441 A32 2.34531 0.00024 0.00014 -0.00023 -0.00009 2.34522 A33 1.91494 0.00012 0.00000 0.00000 0.00000 1.91494 A34 1.94982 0.00055 0.00009 0.00019 0.00028 1.95011 A35 1.89425 0.00027 0.00017 0.00011 0.00028 1.89453 A36 1.85771 0.00005 0.00003 0.00001 0.00004 1.85775 A37 1.88827 -0.00031 0.00003 0.00003 0.00005 1.88832 A38 1.89656 0.00039 0.00009 -0.00006 0.00003 1.89658 A39 2.03156 -0.00002 -0.00031 -0.00011 -0.00042 2.03115 A40 1.88809 -0.00038 0.00002 0.00002 0.00005 1.88814 A41 1.86392 -0.00019 -0.00006 -0.00002 -0.00007 1.86385 A42 1.86291 -0.00050 0.00063 0.00036 0.00099 1.86390 A43 1.84938 -0.00055 0.00050 0.00035 0.00085 1.85023 A44 0.92450 -0.00065 0.00035 -0.00016 0.00019 0.92469 A45 1.99219 0.00249 0.00031 0.00000 0.00030 1.99250 A46 1.98605 0.00236 0.00024 0.00009 0.00033 1.98638 A47 1.86372 -0.00017 -0.00007 -0.00002 -0.00009 1.86364 D1 -0.00718 0.00005 -0.00010 0.00007 -0.00004 -0.00722 D2 2.93511 -0.00042 -0.00001 0.00002 0.00002 2.93513 D3 -2.94349 0.00056 -0.00025 -0.00004 -0.00029 -2.94378 D4 -0.00120 0.00009 -0.00015 -0.00008 -0.00023 -0.00143 D5 0.54102 -0.00164 -0.00013 -0.00002 -0.00015 0.54087 D6 -2.94614 0.00023 -0.00016 0.00011 -0.00005 -2.94619 D7 -2.81213 -0.00222 0.00006 0.00007 0.00014 -2.81199 D8 -0.01610 -0.00036 0.00004 0.00020 0.00024 -0.01587 D9 1.07244 0.00044 -0.00011 0.00006 -0.00005 1.07240 D10 -1.85698 0.00100 -0.00027 -0.00003 -0.00030 -1.85728 D11 -0.52090 0.00155 0.00024 -0.00011 0.00013 -0.52077 D12 2.93350 -0.00017 0.00016 -0.00009 0.00007 2.93357 D13 2.82619 0.00210 0.00009 -0.00005 0.00003 2.82622 D14 -0.00260 0.00038 0.00001 -0.00003 -0.00003 -0.00262 D15 -1.04015 -0.00060 0.00015 -0.00029 -0.00014 -1.04029 D16 1.89577 -0.00111 0.00027 -0.00034 -0.00007 1.89570 D17 0.48972 -0.00146 -0.00010 0.00008 -0.00002 0.48970 D18 2.67015 -0.00178 0.00002 0.00023 0.00025 2.67040 D19 -1.61452 -0.00132 -0.00015 0.00023 0.00008 -1.61444 D20 -2.94802 0.00014 -0.00008 0.00006 -0.00002 -2.94805 D21 -0.76759 -0.00017 0.00005 0.00020 0.00025 -0.76734 D22 1.23092 0.00029 -0.00012 0.00021 0.00009 1.23101 D23 0.01832 -0.00009 -0.00011 -0.00002 -0.00014 0.01818 D24 2.20782 0.00005 0.00007 0.00001 0.00008 2.20790 D25 -2.06511 0.00029 -0.00016 -0.00001 -0.00017 -2.06529 D26 -2.16976 -0.00018 -0.00017 -0.00015 -0.00032 -2.17008 D27 0.01974 -0.00004 0.00002 -0.00012 -0.00010 0.01963 D28 2.02999 0.00021 -0.00021 -0.00014 -0.00035 2.02964 D29 2.10389 -0.00037 0.00001 -0.00015 -0.00014 2.10375 D30 -1.98980 -0.00023 0.00019 -0.00012 0.00008 -1.98972 D31 0.02045 0.00002 -0.00004 -0.00013 -0.00017 0.02028 D32 -0.55890 -0.00088 -0.00017 -0.00021 -0.00037 -0.55928 D33 1.65168 -0.00103 -0.00014 -0.00012 -0.00025 1.65142 D34 -2.57939 -0.00100 -0.00019 -0.00019 -0.00038 -2.57977 D35 -0.52234 0.00156 0.00022 0.00000 0.00022 -0.52212 D36 2.94677 -0.00017 0.00030 -0.00011 0.00018 2.94695 D37 -2.70343 0.00201 -0.00002 -0.00005 -0.00006 -2.70350 D38 0.76568 0.00027 0.00005 -0.00016 -0.00010 0.76557 D39 1.58068 0.00145 0.00020 -0.00004 0.00016 1.58084 D40 -1.23340 -0.00029 0.00028 -0.00015 0.00012 -1.23327 D41 -1.66443 0.00128 -0.00015 0.00007 -0.00008 -1.66451 D42 0.54648 0.00119 -0.00003 0.00011 0.00008 0.54656 D43 2.56623 0.00123 -0.00005 0.00011 0.00006 2.56630 D44 -1.02108 -0.00043 0.00020 -0.00016 0.00004 -1.02105 D45 0.76706 0.00074 0.00041 -0.00009 0.00032 0.76738 D46 1.02210 0.00050 -0.00024 0.00014 -0.00010 1.02200 D47 -0.77807 -0.00094 -0.00056 0.00025 -0.00032 -0.77838 D48 -0.56276 -0.00067 -0.00009 0.00050 0.00041 -0.56235 D49 0.52965 0.00060 0.00036 0.00005 0.00040 0.53005 D50 2.70493 0.00274 0.00064 0.00010 0.00074 2.70566 D51 0.01297 -0.00006 -0.00006 0.00016 0.00010 0.01307 D52 -0.04402 0.00014 0.00017 -0.00017 0.00000 -0.04402 D53 -2.73598 -0.00266 -0.00053 -0.00011 -0.00063 -2.73661 D54 0.05378 0.00055 0.00050 -0.00004 0.00045 0.05424 D55 2.89921 0.00238 0.00084 0.00003 0.00087 2.90009 D56 -1.04444 -0.00063 0.00052 0.00005 0.00057 -1.04387 D57 2.49551 -0.00318 0.00005 -0.00017 -0.00011 2.49540 D58 1.10471 0.00059 -0.00095 -0.00009 -0.00103 1.10368 D59 -2.49294 0.00335 -0.00025 -0.00019 -0.00044 -2.49338 D60 -0.07431 -0.00045 -0.00040 -0.00021 -0.00061 -0.07492 D61 -2.87494 -0.00251 -0.00095 -0.00006 -0.00101 -2.87594 D62 1.94149 -0.00019 -0.00052 -0.00010 -0.00062 1.94087 D63 -0.09700 -0.00081 -0.00072 -0.00009 -0.00081 -0.09781 D64 -2.12268 -0.00024 -0.00078 -0.00014 -0.00092 -2.12359 D65 -1.51162 -0.00042 -0.00024 -0.00005 -0.00029 -1.51191 D66 -0.49193 0.00005 0.00029 -0.00021 0.00008 -0.49185 D67 0.50176 0.00000 -0.00007 -0.00001 -0.00008 0.50168 D68 1.52145 0.00047 0.00046 -0.00017 0.00029 1.52174 D69 2.63747 -0.00021 -0.00019 -0.00010 -0.00029 2.63718 D70 -2.62603 0.00026 0.00034 -0.00026 0.00008 -2.62595 D71 0.10449 0.00077 0.00069 0.00018 0.00087 0.10537 D72 -1.93245 0.00022 0.00043 0.00007 0.00050 -1.93195 D73 2.13029 0.00024 0.00075 0.00023 0.00098 2.13127 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001686 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-1.956445D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4361 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3652 -DE/DX = -0.0003 ! ! R3 R(1,7) 1.0861 -DE/DX = -0.0005 ! ! R4 R(2,3) 1.3635 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0865 -DE/DX = -0.0005 ! ! R6 R(3,4) 1.5077 -DE/DX = -0.0003 ! ! R7 R(3,9) 1.0896 -DE/DX = 0.0 ! ! R8 R(3,15) 2.2529 -DE/DX = 0.0154 ! ! R9 R(4,5) 1.5417 -DE/DX = 0.0003 ! ! R10 R(4,10) 1.106 -DE/DX = 0.0017 ! ! R11 R(4,14) 1.1121 -DE/DX = 0.0 ! ! R12 R(5,6) 1.509 -DE/DX = -0.0004 ! ! R13 R(5,11) 1.1058 -DE/DX = 0.0017 ! ! R14 R(5,13) 1.112 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0903 -DE/DX = 0.0 ! ! R16 R(6,16) 2.2 -DE/DX = 0.0167 ! ! R17 R(7,21) 2.7554 -DE/DX = 0.002 ! ! R18 R(8,21) 2.8056 -DE/DX = 0.0017 ! ! R19 R(10,19) 2.2482 -DE/DX = 0.0023 ! ! R20 R(11,20) 2.2511 -DE/DX = 0.0025 ! ! R21 R(15,16) 1.3732 -DE/DX = -0.0008 ! ! R22 R(15,18) 1.4098 -DE/DX = -0.0004 ! ! R23 R(15,19) 1.0702 -DE/DX = 0.0002 ! ! R24 R(16,20) 1.0716 -DE/DX = 0.0003 ! ! R25 R(16,22) 1.4126 -DE/DX = -0.0004 ! ! R26 R(17,18) 1.455 -DE/DX = -0.0004 ! ! R27 R(17,21) 1.0978 -DE/DX = 0.0028 ! ! R28 R(17,22) 1.4539 -DE/DX = -0.0004 ! ! R29 R(17,23) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.462 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.7617 -DE/DX = -0.0002 ! ! A3 A(6,1,7) 121.6803 -DE/DX = 0.0002 ! ! A4 A(1,2,3) 118.6083 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.6932 -DE/DX = -0.0003 ! ! A6 A(3,2,8) 121.6665 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 121.6319 -DE/DX = 0.0007 ! ! A8 A(2,3,9) 120.8986 -DE/DX = -0.0002 ! ! A9 A(4,3,9) 115.2027 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 113.4083 -DE/DX = -0.0001 ! ! A11 A(3,4,10) 111.1203 -DE/DX = 0.0003 ! ! A12 A(3,4,14) 107.2545 -DE/DX = -0.0002 ! ! A13 A(5,4,10) 110.3037 -DE/DX = -0.0004 ! ! A14 A(5,4,14) 109.1358 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.2269 -DE/DX = 0.0003 ! ! A16 A(4,5,6) 113.379 -DE/DX = 0.0 ! ! A17 A(4,5,11) 110.3019 -DE/DX = -0.0006 ! ! A18 A(4,5,13) 109.1405 -DE/DX = 0.0001 ! ! A19 A(6,5,11) 111.1991 -DE/DX = 0.0005 ! ! A20 A(6,5,13) 107.1703 -DE/DX = -0.0004 ! ! A21 A(11,5,13) 105.2595 -DE/DX = 0.0004 ! ! A22 A(1,6,5) 121.254 -DE/DX = 0.0008 ! ! A23 A(1,6,12) 120.7613 -DE/DX = -0.0002 ! ! A24 A(5,6,12) 115.2019 -DE/DX = -0.0001 ! ! A25 A(1,7,21) 88.7754 -DE/DX = -0.0001 ! ! A26 A(2,8,21) 87.7346 -DE/DX = -0.0001 ! ! A27 A(4,10,19) 97.6885 -DE/DX = 0.0032 ! ! A28 A(5,11,20) 97.4256 -DE/DX = 0.0033 ! ! A29 A(16,15,18) 109.9061 -DE/DX = 0.0001 ! ! A30 A(16,15,19) 134.974 -DE/DX = 0.0 ! ! A31 A(18,15,19) 111.9561 -DE/DX = 0.0006 ! ! A32 A(15,16,20) 134.3763 -DE/DX = 0.0002 ! ! A33 A(15,16,22) 109.7177 -DE/DX = 0.0001 ! ! A34 A(20,16,22) 111.7167 -DE/DX = 0.0006 ! ! A35 A(18,17,21) 108.5323 -DE/DX = 0.0003 ! ! A36 A(18,17,22) 106.4389 -DE/DX = 0.0001 ! ! A37 A(18,17,23) 108.1899 -DE/DX = -0.0003 ! ! A38 A(21,17,22) 108.6648 -DE/DX = 0.0004 ! ! A39 A(21,17,23) 116.4 -DE/DX = 0.0 ! ! A40 A(22,17,23) 108.1795 -DE/DX = -0.0004 ! ! A41 A(15,18,17) 106.7947 -DE/DX = -0.0002 ! ! A42 A(10,19,15) 106.7371 -DE/DX = -0.0005 ! ! A43 A(11,20,16) 105.9617 -DE/DX = -0.0006 ! ! A44 A(7,21,8) 52.9702 -DE/DX = -0.0007 ! ! A45 A(7,21,17) 114.1443 -DE/DX = 0.0025 ! ! A46 A(8,21,17) 113.7923 -DE/DX = 0.0024 ! ! A47 A(16,22,17) 106.7835 -DE/DX = -0.0002 ! ! D1 D(6,1,2,3) -0.4113 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 168.1694 -DE/DX = -0.0004 ! ! D3 D(7,1,2,3) -168.6495 -DE/DX = 0.0006 ! ! D4 D(7,1,2,8) -0.0688 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) 30.9982 -DE/DX = -0.0016 ! ! D6 D(2,1,6,12) -168.8011 -DE/DX = 0.0002 ! ! D7 D(7,1,6,5) -161.1232 -DE/DX = -0.0022 ! ! D8 D(7,1,6,12) -0.9225 -DE/DX = -0.0004 ! ! D9 D(2,1,7,21) 61.4465 -DE/DX = 0.0004 ! ! D10 D(6,1,7,21) -106.3969 -DE/DX = 0.001 ! ! D11 D(1,2,3,4) -29.8456 -DE/DX = 0.0016 ! ! D12 D(1,2,3,9) 168.077 -DE/DX = -0.0002 ! ! D13 D(8,2,3,4) 161.9287 -DE/DX = 0.0021 ! ! D14 D(8,2,3,9) -0.1487 -DE/DX = 0.0004 ! ! D15 D(1,2,8,21) -59.5962 -DE/DX = -0.0006 ! ! D16 D(3,2,8,21) 108.6199 -DE/DX = -0.0011 ! ! D17 D(2,3,4,5) 28.0587 -DE/DX = -0.0015 ! ! D18 D(2,3,4,10) 152.9882 -DE/DX = -0.0018 ! ! D19 D(2,3,4,14) -92.5052 -DE/DX = -0.0013 ! ! D20 D(9,3,4,5) -168.9094 -DE/DX = 0.0001 ! ! D21 D(9,3,4,10) -43.9799 -DE/DX = -0.0002 ! ! D22 D(9,3,4,14) 70.5267 -DE/DX = 0.0003 ! ! D23 D(3,4,5,6) 1.0497 -DE/DX = -0.0001 ! ! D24 D(3,4,5,11) 126.4988 -DE/DX = 0.0 ! ! D25 D(3,4,5,13) -118.3223 -DE/DX = 0.0003 ! ! D26 D(10,4,5,6) -124.3183 -DE/DX = -0.0002 ! ! D27 D(10,4,5,11) 1.1308 -DE/DX = 0.0 ! ! D28 D(10,4,5,13) 116.3097 -DE/DX = 0.0002 ! ! D29 D(14,4,5,6) 120.5438 -DE/DX = -0.0004 ! ! D30 D(14,4,5,11) -114.0071 -DE/DX = -0.0002 ! ! D31 D(14,4,5,13) 1.1717 -DE/DX = 0.0 ! ! D32 D(3,4,10,19) -32.0227 -DE/DX = -0.0009 ! ! D33 D(5,4,10,19) 94.6341 -DE/DX = -0.001 ! ! D34 D(14,4,10,19) -147.7882 -DE/DX = -0.001 ! ! D35 D(4,5,6,1) -29.9279 -DE/DX = 0.0016 ! ! D36 D(4,5,6,12) 168.8373 -DE/DX = -0.0002 ! ! D37 D(11,5,6,1) -154.8952 -DE/DX = 0.002 ! ! D38 D(11,5,6,12) 43.87 -DE/DX = 0.0003 ! ! D39 D(13,5,6,1) 90.5663 -DE/DX = 0.0014 ! ! D40 D(13,5,6,12) -70.6685 -DE/DX = -0.0003 ! ! D41 D(4,5,11,20) -95.365 -DE/DX = 0.0013 ! ! D42 D(6,5,11,20) 31.3112 -DE/DX = 0.0012 ! ! D43 D(13,5,11,20) 147.0343 -DE/DX = 0.0012 ! ! D44 D(1,7,21,8) -58.5037 -DE/DX = -0.0004 ! ! D45 D(1,7,21,17) 43.9492 -DE/DX = 0.0007 ! ! D46 D(2,8,21,7) 58.5618 -DE/DX = 0.0005 ! ! D47 D(2,8,21,17) -44.5801 -DE/DX = -0.0009 ! ! D48 D(4,10,19,15) -32.2436 -DE/DX = -0.0007 ! ! D49 D(5,11,20,16) 30.3465 -DE/DX = 0.0006 ! ! D50 D(18,15,16,20) 154.981 -DE/DX = 0.0027 ! ! D51 D(18,15,16,22) 0.7431 -DE/DX = -0.0001 ! ! D52 D(19,15,16,20) -2.5222 -DE/DX = 0.0001 ! ! D53 D(19,15,16,22) -156.7601 -DE/DX = -0.0027 ! ! D54 D(16,15,18,17) 3.0815 -DE/DX = 0.0006 ! ! D55 D(19,15,18,17) 166.1126 -DE/DX = 0.0024 ! ! D56 D(16,15,19,10) -59.8419 -DE/DX = -0.0006 ! ! D57 D(18,15,19,10) 142.9823 -DE/DX = -0.0032 ! ! D58 D(15,16,20,11) 63.2953 -DE/DX = 0.0006 ! ! D59 D(22,16,20,11) -142.8347 -DE/DX = 0.0033 ! ! D60 D(15,16,22,17) -4.2574 -DE/DX = -0.0004 ! ! D61 D(20,16,22,17) -164.7217 -DE/DX = -0.0025 ! ! D62 D(21,17,18,15) 111.2391 -DE/DX = -0.0002 ! ! D63 D(22,17,18,15) -5.5578 -DE/DX = -0.0008 ! ! D64 D(23,17,18,15) -121.6205 -DE/DX = -0.0002 ! ! D65 D(18,17,21,7) -86.6094 -DE/DX = -0.0004 ! ! D66 D(18,17,21,8) -28.1856 -DE/DX = 0.0001 ! ! D67 D(22,17,21,7) 28.7488 -DE/DX = 0.0 ! ! D68 D(22,17,21,8) 87.1726 -DE/DX = 0.0005 ! ! D69 D(23,17,21,7) 151.1159 -DE/DX = -0.0002 ! ! D70 D(23,17,21,8) -150.4603 -DE/DX = 0.0003 ! ! D71 D(18,17,22,16) 5.9871 -DE/DX = 0.0008 ! ! D72 D(21,17,22,16) -110.7213 -DE/DX = 0.0002 ! ! D73 D(23,17,22,16) 122.0567 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.109150 0.547508 0.552122 2 6 0 -3.108045 1.983598 0.542844 3 6 0 -2.005011 2.632571 0.072582 4 6 0 -0.626241 2.033337 0.187024 5 6 0 -0.628055 0.491763 0.206119 6 6 0 -2.007560 -0.107013 0.081114 7 1 0 -4.042370 0.026853 0.746361 8 1 0 -4.041621 2.507189 0.729406 9 1 0 -2.030393 3.702304 -0.132964 10 1 0 0.038259 2.406449 -0.614569 11 1 0 0.051025 0.097600 -0.572576 12 1 0 -2.032461 -1.181913 -0.099718 13 1 0 -0.203085 0.138569 1.171142 14 1 0 -0.180833 2.409119 1.134175 15 6 0 -2.261862 1.901629 -2.042904 16 6 0 -2.248229 0.528854 -2.011194 17 6 0 -4.421874 1.187448 -2.381098 18 8 0 -3.566664 2.362610 -2.312177 19 1 0 -1.526855 2.661759 -2.208191 20 1 0 -1.496931 -0.217153 -2.176331 21 1 0 -5.096647 1.195684 -1.515158 22 8 0 -3.544183 0.033127 -2.276086 23 1 0 -4.897141 1.167260 -3.369682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436120 0.000000 3 C 2.407606 1.363451 0.000000 4 C 2.916474 2.507675 1.507708 0.000000 5 C 2.505726 2.913642 2.548901 1.541693 0.000000 6 C 1.365191 2.407263 2.739599 2.549580 1.509038 7 H 1.086144 2.177896 3.375585 4.001096 3.487915 8 H 2.177448 1.086516 2.143576 3.490492 3.998526 9 H 3.403792 2.138224 1.089597 2.204423 3.519815 10 H 3.837058 3.379000 2.167547 1.106040 2.187127 11 H 3.384386 3.844590 3.327099 2.186953 1.105839 12 H 2.138938 3.404443 3.818472 3.521010 2.206147 13 H 2.999272 3.498240 3.267081 2.176625 1.112032 14 H 3.518441 3.016507 2.122390 1.112069 2.176591 15 C 3.047245 2.721918 2.252894 2.768606 3.116914 16 C 2.704093 3.062462 2.971010 3.118730 2.746419 17 C 3.276667 3.302944 3.734990 4.660215 4.644430 18 O 3.421713 2.916355 2.863340 3.873049 4.298523 19 H 3.820084 3.244728 2.330538 2.634971 3.368325 20 H 3.260124 3.851351 3.665608 3.377611 2.633168 21 H 2.940054 2.968285 3.760821 4.856296 4.840105 22 O 2.907336 3.455563 3.826539 4.310700 3.856876 23 H 4.354486 4.378942 4.728714 5.625018 5.609612 6 7 8 9 10 6 C 0.000000 7 H 2.144976 0.000000 8 H 3.375165 2.480394 0.000000 9 H 3.815396 4.281379 2.493396 0.000000 10 H 3.314641 4.915907 4.296725 2.488073 0.000000 11 H 2.169551 4.301218 4.924533 4.185624 2.309266 12 H 1.090289 2.493331 4.281781 4.884331 4.174841 13 H 2.122405 3.864327 4.532092 4.211882 2.896600 14 H 3.282803 4.553796 3.883187 2.588212 1.762418 15 C 2.934411 3.803287 3.349619 2.635124 2.754186 16 C 2.200001 3.327920 3.826349 3.694047 3.271690 17 C 3.683345 3.357380 3.400226 4.134947 4.949685 18 O 3.775935 3.877720 3.081836 2.983937 3.984880 19 H 3.624651 4.690407 3.870066 2.375468 2.248199 20 H 2.317096 3.883416 4.726605 4.452199 3.417484 21 H 3.713160 2.755382 2.805564 4.194701 5.352034 22 O 2.817311 3.063236 3.924463 4.510808 4.607297 23 H 4.677760 4.355797 4.396572 5.012089 5.786571 11 12 13 14 15 11 H 0.000000 12 H 2.490313 0.000000 13 H 1.762613 2.589474 0.000000 14 H 2.882686 4.224516 2.270960 0.000000 15 C 3.281133 3.651962 4.204407 3.831718 0.000000 16 C 2.746302 2.574300 3.802920 4.207478 1.373209 17 C 4.946245 4.065447 5.613977 5.642345 2.300018 18 O 4.609138 4.451112 5.328558 4.831497 1.409794 19 H 3.426347 4.413061 4.420266 3.612065 1.070211 20 H 2.251059 2.351568 3.606404 4.425932 2.256582 21 H 5.347221 4.128641 5.681606 5.714597 2.968650 22 O 3.978897 2.915168 4.801816 5.346713 2.278162 23 H 5.783798 4.941424 6.611463 6.638562 3.040449 16 17 18 19 20 16 C 0.000000 17 C 2.301153 0.000000 18 O 2.278490 1.455040 0.000000 19 H 2.260193 3.253402 2.064248 0.000000 20 H 1.071563 3.251173 3.310200 2.879244 0.000000 21 H 2.967186 1.097833 2.082740 3.920852 3.923164 22 O 1.412589 1.453900 2.329871 3.314201 2.064905 23 H 3.044632 1.097080 2.077823 3.865412 3.860326 21 22 23 21 H 0.000000 22 O 2.083433 0.000000 23 H 1.865441 2.076705 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575739 0.679921 1.452893 2 6 0 -0.606964 -0.755549 1.423025 3 6 0 -1.062313 -1.375361 0.297198 4 6 0 -2.095356 -0.735154 -0.595069 5 6 0 -2.067906 0.805803 -0.556150 6 6 0 -0.995907 1.362960 0.348057 7 1 0 -0.046170 1.174419 2.262051 8 1 0 -0.098623 -1.304887 2.210639 9 1 0 -0.925693 -2.446862 0.154217 10 1 0 -1.999999 -1.094520 -1.636745 11 1 0 -1.979285 1.213958 -1.580081 12 1 0 -0.821886 2.435309 0.255781 13 1 0 -3.044285 1.178390 -0.176046 14 1 0 -3.092150 -1.090743 -0.253521 15 6 0 0.643681 -0.667844 -0.992970 16 6 0 0.646956 0.704937 -0.958852 17 6 0 2.417924 -0.019776 0.319338 18 8 0 1.738712 -1.168833 -0.259869 19 1 0 0.226322 -1.407304 -1.644401 20 1 0 0.256931 1.471406 -1.598111 21 1 0 2.274092 -0.041412 1.407493 22 8 0 1.757348 1.160511 -0.213942 23 1 0 3.455998 -0.020798 -0.035609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9481737 1.0748319 0.9856838 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16807 -1.08697 -1.05818 -0.96581 -0.95426 Alpha occ. eigenvalues -- -0.94990 -0.87107 -0.80345 -0.79192 -0.76352 Alpha occ. eigenvalues -- -0.65936 -0.63352 -0.62322 -0.59968 -0.58276 Alpha occ. eigenvalues -- -0.56851 -0.55603 -0.53109 -0.50729 -0.49854 Alpha occ. eigenvalues -- -0.49200 -0.48447 -0.46362 -0.46242 -0.44462 Alpha occ. eigenvalues -- -0.43103 -0.42310 -0.39093 -0.31311 -0.30094 Alpha virt. eigenvalues -- 0.01769 0.02685 0.06091 0.08283 0.08634 Alpha virt. eigenvalues -- 0.11164 0.14357 0.14855 0.16301 0.17205 Alpha virt. eigenvalues -- 0.17243 0.18254 0.18420 0.18891 0.19155 Alpha virt. eigenvalues -- 0.20549 0.20846 0.20944 0.21252 0.21744 Alpha virt. eigenvalues -- 0.22064 0.22659 0.23066 0.23486 0.24097 Alpha virt. eigenvalues -- 0.24176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174305 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165594 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112069 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.260951 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.263312 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.103026 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856559 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857088 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866430 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870998 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870920 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866452 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 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857119 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857428 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.004981 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.002877 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.787669 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.418288 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.817456 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.818044 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873563 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.422110 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872760 Mulliken charges: 1 1 C -0.174305 2 C -0.165594 3 C -0.112069 4 C -0.260951 5 C -0.263312 6 C -0.103026 7 H 0.143441 8 H 0.142912 9 H 0.133570 10 H 0.129002 11 H 0.129080 12 H 0.133548 13 H 0.142881 14 H 0.142572 15 C -0.004981 16 C -0.002877 17 C 0.212331 18 O -0.418288 19 H 0.182544 20 H 0.181956 21 H 0.126437 22 O -0.422110 23 H 0.127240 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030864 2 C -0.022682 3 C 0.021502 4 C 0.010623 5 C 0.008649 6 C 0.030521 15 C 0.177563 16 C 0.179079 17 C 0.466007 18 O -0.418288 22 O -0.422110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1253 Y= 0.0291 Z= -0.8196 Tot= 1.3924 N-N= 3.817650371341D+02 E-N=-6.872576941084D+02 KE=-3.753462745990D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C9H12O2|GCF14|02-Mar-2017 |0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,-3.1091502043,0.5475082803,0.552121866 8|C,-3.1080453471,1.9835980432,0.5428442123|C,-2.0050110413,2.63257110 03,0.0725819065|C,-0.6262414184,2.0333374901,0.1870239414|C,-0.6280547 573,0.4917633142,0.2061186996|C,-2.0075604684,-0.1070131985,0.08111439 54|H,-4.0423697207,0.0268532497,0.7463608139|H,-4.0416213938,2.5071892 436,0.729405608|H,-2.0303926309,3.7023039492,-0.1329642517|H,0.0382593 545,2.4064488915,-0.6145693288|H,0.0510247384,0.0975999439,-0.57257600 93|H,-2.0324609444,-1.1819132301,-0.0997183986|H,-0.2030850906,0.13856 91429,1.1711422216|H,-0.1808327712,2.4091189992,1.134175327|C,-2.26186 19334,1.9016291919,-2.0429042124|C,-2.2482294555,0.5288544647,-2.01119 39682|C,-4.4218742848,1.1874477182,-2.3810975963|O,-3.566663658,2.3626 099642,-2.3121773097|H,-1.5268554091,2.6617593305,-2.2081908112|H,-1.4 969309963,-0.2171531063,-2.176330747|H,-5.0966468405,1.1956842014,-1.5 151575122|O,-3.5441830871,0.0331271672,-2.2760857639|H,-4.8971408195,1 .1672600187,-3.369681943||Version=EM64W-G09RevD.01|State=1-A|HF=-0.010 4994|RMSD=3.604e-009|RMSF=5.138e-003|Dipole=0.5404893,0.0050482,0.0891 66|PG=C01 [X(C9H12O2)]||@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 15:07:07 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1091502043,0.5475082803,0.5521218668 C,0,-3.1080453471,1.9835980432,0.5428442123 C,0,-2.0050110413,2.6325711003,0.0725819065 C,0,-0.6262414184,2.0333374901,0.1870239414 C,0,-0.6280547573,0.4917633142,0.2061186996 C,0,-2.0075604684,-0.1070131985,0.0811143954 H,0,-4.0423697207,0.0268532497,0.7463608139 H,0,-4.0416213938,2.5071892436,0.729405608 H,0,-2.0303926309,3.7023039492,-0.1329642517 H,0,0.0382593545,2.4064488915,-0.6145693288 H,0,0.0510247384,0.0975999439,-0.5725760093 H,0,-2.0324609444,-1.1819132301,-0.0997183986 H,0,-0.2030850906,0.1385691429,1.1711422216 H,0,-0.1808327712,2.4091189992,1.134175327 C,0,-2.2618619334,1.9016291919,-2.0429042124 C,0,-2.2482294555,0.5288544647,-2.0111939682 C,0,-4.4218742848,1.1874477182,-2.3810975963 O,0,-3.566663658,2.3626099642,-2.3121773097 H,0,-1.5268554091,2.6617593305,-2.2081908112 H,0,-1.4969309963,-0.2171531063,-2.176330747 H,0,-5.0966468405,1.1956842014,-1.5151575122 O,0,-3.5441830871,0.0331271672,-2.2760857639 H,0,-4.8971408195,1.1672600187,-3.369681943 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4361 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3652 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3635 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0865 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5077 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.2529 frozen, calculate D2E/DX2 analyt! ! R9 R(4,5) 1.5417 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.106 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1121 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.509 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1058 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.112 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.2 frozen, calculate D2E/DX2 analyt! ! R17 R(7,21) 2.7554 calculate D2E/DX2 analytically ! ! R18 R(8,21) 2.8056 calculate D2E/DX2 analytically ! ! R19 R(10,19) 2.2482 calculate D2E/DX2 analytically ! ! R20 R(11,20) 2.2511 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.3732 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.4098 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.0702 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0716 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.4126 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.455 calculate D2E/DX2 analytically ! ! R27 R(17,21) 1.0978 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.4539 calculate D2E/DX2 analytically ! ! R29 R(17,23) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.462 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.7617 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6803 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6083 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.6932 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6665 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.6319 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8986 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.2027 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.4083 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 111.1203 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 107.2545 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 110.3037 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.1358 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.2269 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.379 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 110.3019 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.1405 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 111.1991 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.1703 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.2595 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.254 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.7613 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.2019 calculate D2E/DX2 analytically ! ! A25 A(1,7,21) 88.7754 calculate D2E/DX2 analytically ! ! A26 A(2,8,21) 87.7346 calculate D2E/DX2 analytically ! ! A27 A(4,10,19) 97.6885 calculate D2E/DX2 analytically ! ! A28 A(5,11,20) 97.4256 calculate D2E/DX2 analytically ! ! A29 A(16,15,18) 109.9061 calculate D2E/DX2 analytically ! ! A30 A(16,15,19) 134.974 calculate D2E/DX2 analytically ! ! A31 A(18,15,19) 111.9561 calculate D2E/DX2 analytically ! ! A32 A(15,16,20) 134.3763 calculate D2E/DX2 analytically ! ! A33 A(15,16,22) 109.7177 calculate D2E/DX2 analytically ! ! A34 A(20,16,22) 111.7167 calculate D2E/DX2 analytically ! ! A35 A(18,17,21) 108.5323 calculate D2E/DX2 analytically ! ! A36 A(18,17,22) 106.4389 calculate D2E/DX2 analytically ! ! A37 A(18,17,23) 108.1899 calculate D2E/DX2 analytically ! ! A38 A(21,17,22) 108.6648 calculate D2E/DX2 analytically ! ! A39 A(21,17,23) 116.4 calculate D2E/DX2 analytically ! ! A40 A(22,17,23) 108.1795 calculate D2E/DX2 analytically ! ! A41 A(15,18,17) 106.7947 calculate D2E/DX2 analytically ! ! A42 A(10,19,15) 106.7371 calculate D2E/DX2 analytically ! ! A43 A(11,20,16) 105.9617 calculate D2E/DX2 analytically ! ! A44 A(7,21,8) 52.9702 calculate D2E/DX2 analytically ! ! A45 A(7,21,17) 114.1443 calculate D2E/DX2 analytically ! ! A46 A(8,21,17) 113.7923 calculate D2E/DX2 analytically ! ! A47 A(16,22,17) 106.7835 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.4113 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 168.1694 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -168.6495 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0688 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 30.9982 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -168.8011 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -161.1232 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.9225 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,21) 61.4465 calculate D2E/DX2 analytically ! ! D10 D(6,1,7,21) -106.3969 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -29.8456 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 168.077 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 161.9287 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) -0.1487 calculate D2E/DX2 analytically ! ! D15 D(1,2,8,21) -59.5962 calculate D2E/DX2 analytically ! ! D16 D(3,2,8,21) 108.6199 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 28.0587 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 152.9882 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -92.5052 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -168.9094 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -43.9799 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 70.5267 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.0497 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) 126.4988 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,13) -118.3223 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -124.3183 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 1.1308 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,13) 116.3097 calculate D2E/DX2 analytically ! ! D29 D(14,4,5,6) 120.5438 calculate D2E/DX2 analytically ! ! D30 D(14,4,5,11) -114.0071 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,13) 1.1717 calculate D2E/DX2 analytically ! ! D32 D(3,4,10,19) -32.0227 calculate D2E/DX2 analytically ! ! D33 D(5,4,10,19) 94.6341 calculate D2E/DX2 analytically ! ! D34 D(14,4,10,19) -147.7882 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -29.9279 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) 168.8373 calculate D2E/DX2 analytically ! ! D37 D(11,5,6,1) -154.8952 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,12) 43.87 calculate D2E/DX2 analytically ! ! D39 D(13,5,6,1) 90.5663 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,12) -70.6685 calculate D2E/DX2 analytically ! ! D41 D(4,5,11,20) -95.365 calculate D2E/DX2 analytically ! ! D42 D(6,5,11,20) 31.3112 calculate D2E/DX2 analytically ! ! D43 D(13,5,11,20) 147.0343 calculate D2E/DX2 analytically ! ! D44 D(1,7,21,8) -58.5037 calculate D2E/DX2 analytically ! ! D45 D(1,7,21,17) 43.9492 calculate D2E/DX2 analytically ! ! D46 D(2,8,21,7) 58.5618 calculate D2E/DX2 analytically ! ! D47 D(2,8,21,17) -44.5801 calculate D2E/DX2 analytically ! ! D48 D(4,10,19,15) -32.2436 calculate D2E/DX2 analytically ! ! D49 D(5,11,20,16) 30.3465 calculate D2E/DX2 analytically ! ! D50 D(18,15,16,20) 154.981 calculate D2E/DX2 analytically ! ! D51 D(18,15,16,22) 0.7431 calculate D2E/DX2 analytically ! ! D52 D(19,15,16,20) -2.5222 calculate D2E/DX2 analytically ! ! D53 D(19,15,16,22) -156.7601 calculate D2E/DX2 analytically ! ! D54 D(16,15,18,17) 3.0815 calculate D2E/DX2 analytically ! ! D55 D(19,15,18,17) 166.1126 calculate D2E/DX2 analytically ! ! D56 D(16,15,19,10) -59.8419 calculate D2E/DX2 analytically ! ! D57 D(18,15,19,10) 142.9823 calculate D2E/DX2 analytically ! ! D58 D(15,16,20,11) 63.2953 calculate D2E/DX2 analytically ! ! D59 D(22,16,20,11) -142.8347 calculate D2E/DX2 analytically ! ! D60 D(15,16,22,17) -4.2574 calculate D2E/DX2 analytically ! ! D61 D(20,16,22,17) -164.7217 calculate D2E/DX2 analytically ! ! D62 D(21,17,18,15) 111.2391 calculate D2E/DX2 analytically ! ! D63 D(22,17,18,15) -5.5578 calculate D2E/DX2 analytically ! ! D64 D(23,17,18,15) -121.6205 calculate D2E/DX2 analytically ! ! D65 D(18,17,21,7) -86.6094 calculate D2E/DX2 analytically ! ! D66 D(18,17,21,8) -28.1856 calculate D2E/DX2 analytically ! ! D67 D(22,17,21,7) 28.7488 calculate D2E/DX2 analytically ! ! D68 D(22,17,21,8) 87.1726 calculate D2E/DX2 analytically ! ! D69 D(23,17,21,7) 151.1159 calculate D2E/DX2 analytically ! ! D70 D(23,17,21,8) -150.4603 calculate D2E/DX2 analytically ! ! D71 D(18,17,22,16) 5.9871 calculate D2E/DX2 analytically ! ! D72 D(21,17,22,16) -110.7213 calculate D2E/DX2 analytically ! ! D73 D(23,17,22,16) 122.0567 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.109150 0.547508 0.552122 2 6 0 -3.108045 1.983598 0.542844 3 6 0 -2.005011 2.632571 0.072582 4 6 0 -0.626241 2.033337 0.187024 5 6 0 -0.628055 0.491763 0.206119 6 6 0 -2.007560 -0.107013 0.081114 7 1 0 -4.042370 0.026853 0.746361 8 1 0 -4.041621 2.507189 0.729406 9 1 0 -2.030393 3.702304 -0.132964 10 1 0 0.038259 2.406449 -0.614569 11 1 0 0.051025 0.097600 -0.572576 12 1 0 -2.032461 -1.181913 -0.099718 13 1 0 -0.203085 0.138569 1.171142 14 1 0 -0.180833 2.409119 1.134175 15 6 0 -2.261862 1.901629 -2.042904 16 6 0 -2.248229 0.528854 -2.011194 17 6 0 -4.421874 1.187448 -2.381098 18 8 0 -3.566664 2.362610 -2.312177 19 1 0 -1.526855 2.661759 -2.208191 20 1 0 -1.496931 -0.217153 -2.176331 21 1 0 -5.096647 1.195684 -1.515158 22 8 0 -3.544183 0.033127 -2.276086 23 1 0 -4.897141 1.167260 -3.369682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436120 0.000000 3 C 2.407606 1.363451 0.000000 4 C 2.916474 2.507675 1.507708 0.000000 5 C 2.505726 2.913642 2.548901 1.541693 0.000000 6 C 1.365191 2.407263 2.739599 2.549580 1.509038 7 H 1.086144 2.177896 3.375585 4.001096 3.487915 8 H 2.177448 1.086516 2.143576 3.490492 3.998526 9 H 3.403792 2.138224 1.089597 2.204423 3.519815 10 H 3.837058 3.379000 2.167547 1.106040 2.187127 11 H 3.384386 3.844590 3.327099 2.186953 1.105839 12 H 2.138938 3.404443 3.818472 3.521010 2.206147 13 H 2.999272 3.498240 3.267081 2.176625 1.112032 14 H 3.518441 3.016507 2.122390 1.112069 2.176591 15 C 3.047245 2.721918 2.252894 2.768606 3.116914 16 C 2.704093 3.062462 2.971010 3.118730 2.746419 17 C 3.276667 3.302944 3.734990 4.660215 4.644430 18 O 3.421713 2.916355 2.863340 3.873049 4.298523 19 H 3.820084 3.244728 2.330538 2.634971 3.368325 20 H 3.260124 3.851351 3.665608 3.377611 2.633168 21 H 2.940054 2.968285 3.760821 4.856296 4.840105 22 O 2.907336 3.455563 3.826539 4.310700 3.856876 23 H 4.354486 4.378942 4.728714 5.625018 5.609612 6 7 8 9 10 6 C 0.000000 7 H 2.144976 0.000000 8 H 3.375165 2.480394 0.000000 9 H 3.815396 4.281379 2.493396 0.000000 10 H 3.314641 4.915907 4.296725 2.488073 0.000000 11 H 2.169551 4.301218 4.924533 4.185624 2.309266 12 H 1.090289 2.493331 4.281781 4.884331 4.174841 13 H 2.122405 3.864327 4.532092 4.211882 2.896600 14 H 3.282803 4.553796 3.883187 2.588212 1.762418 15 C 2.934411 3.803287 3.349619 2.635124 2.754186 16 C 2.200001 3.327920 3.826349 3.694047 3.271690 17 C 3.683345 3.357380 3.400226 4.134947 4.949685 18 O 3.775935 3.877720 3.081836 2.983937 3.984880 19 H 3.624651 4.690407 3.870066 2.375468 2.248199 20 H 2.317096 3.883416 4.726605 4.452199 3.417484 21 H 3.713160 2.755382 2.805564 4.194701 5.352034 22 O 2.817311 3.063236 3.924463 4.510808 4.607297 23 H 4.677760 4.355797 4.396572 5.012089 5.786571 11 12 13 14 15 11 H 0.000000 12 H 2.490313 0.000000 13 H 1.762613 2.589474 0.000000 14 H 2.882686 4.224516 2.270960 0.000000 15 C 3.281133 3.651962 4.204407 3.831718 0.000000 16 C 2.746302 2.574300 3.802920 4.207478 1.373209 17 C 4.946245 4.065447 5.613977 5.642345 2.300018 18 O 4.609138 4.451112 5.328558 4.831497 1.409794 19 H 3.426347 4.413061 4.420266 3.612065 1.070211 20 H 2.251059 2.351568 3.606404 4.425932 2.256582 21 H 5.347221 4.128641 5.681606 5.714597 2.968650 22 O 3.978897 2.915168 4.801816 5.346713 2.278162 23 H 5.783798 4.941424 6.611463 6.638562 3.040449 16 17 18 19 20 16 C 0.000000 17 C 2.301153 0.000000 18 O 2.278490 1.455040 0.000000 19 H 2.260193 3.253402 2.064248 0.000000 20 H 1.071563 3.251173 3.310200 2.879244 0.000000 21 H 2.967186 1.097833 2.082740 3.920852 3.923164 22 O 1.412589 1.453900 2.329871 3.314201 2.064905 23 H 3.044632 1.097080 2.077823 3.865412 3.860326 21 22 23 21 H 0.000000 22 O 2.083433 0.000000 23 H 1.865441 2.076705 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575739 0.679921 1.452893 2 6 0 -0.606964 -0.755549 1.423025 3 6 0 -1.062313 -1.375361 0.297198 4 6 0 -2.095356 -0.735154 -0.595069 5 6 0 -2.067906 0.805803 -0.556150 6 6 0 -0.995907 1.362960 0.348057 7 1 0 -0.046170 1.174419 2.262051 8 1 0 -0.098623 -1.304887 2.210639 9 1 0 -0.925693 -2.446862 0.154217 10 1 0 -1.999999 -1.094520 -1.636745 11 1 0 -1.979285 1.213958 -1.580081 12 1 0 -0.821886 2.435309 0.255781 13 1 0 -3.044285 1.178390 -0.176046 14 1 0 -3.092150 -1.090743 -0.253521 15 6 0 0.643681 -0.667844 -0.992970 16 6 0 0.646956 0.704937 -0.958852 17 6 0 2.417924 -0.019776 0.319338 18 8 0 1.738712 -1.168833 -0.259869 19 1 0 0.226322 -1.407304 -1.644401 20 1 0 0.256931 1.471406 -1.598111 21 1 0 2.274092 -0.041412 1.407493 22 8 0 1.757348 1.160511 -0.213942 23 1 0 3.455998 -0.020798 -0.035609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9481737 1.0748319 0.9856838 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7650371341 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\ENDO PM6 OPT TO MIN.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=911009. 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) = -0.104993623355E-01 A.U. after 2 cycles NFock= 1 Conv=0.67D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.42D-01 Max=3.90D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.05D-02 Max=3.07D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.79D-03 Max=5.97D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.77D-04 Max=8.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.96D-04 Max=2.20D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.50D-05 Max=4.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.74D-06 Max=9.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=1.69D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=2.99D-07 Max=3.02D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=5.69D-08 Max=6.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=7.94D-09 Max=7.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 76.85 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16807 -1.08697 -1.05818 -0.96581 -0.95426 Alpha occ. eigenvalues -- -0.94990 -0.87107 -0.80345 -0.79192 -0.76352 Alpha occ. eigenvalues -- -0.65936 -0.63352 -0.62322 -0.59968 -0.58276 Alpha occ. eigenvalues -- -0.56851 -0.55603 -0.53109 -0.50729 -0.49854 Alpha occ. eigenvalues -- -0.49200 -0.48447 -0.46362 -0.46242 -0.44462 Alpha occ. eigenvalues -- -0.43103 -0.42310 -0.39093 -0.31311 -0.30094 Alpha virt. eigenvalues -- 0.01769 0.02685 0.06091 0.08283 0.08634 Alpha virt. eigenvalues -- 0.11164 0.14357 0.14855 0.16301 0.17205 Alpha virt. eigenvalues -- 0.17243 0.18254 0.18420 0.18891 0.19155 Alpha virt. eigenvalues -- 0.20549 0.20846 0.20944 0.21252 0.21744 Alpha virt. eigenvalues -- 0.22064 0.22659 0.23066 0.23486 0.24097 Alpha virt. eigenvalues -- 0.24176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174305 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165594 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112069 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.260951 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.263312 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.103026 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856559 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857088 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866430 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870998 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870920 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866452 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 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857119 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857428 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.004981 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.002877 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.787669 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.418288 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.817456 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.818044 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873563 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.422110 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872760 Mulliken charges: 1 1 C -0.174305 2 C -0.165594 3 C -0.112069 4 C -0.260951 5 C -0.263312 6 C -0.103026 7 H 0.143441 8 H 0.142912 9 H 0.133570 10 H 0.129002 11 H 0.129080 12 H 0.133548 13 H 0.142881 14 H 0.142572 15 C -0.004981 16 C -0.002877 17 C 0.212331 18 O -0.418288 19 H 0.182544 20 H 0.181956 21 H 0.126437 22 O -0.422110 23 H 0.127240 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030864 2 C -0.022682 3 C 0.021502 4 C 0.010623 5 C 0.008649 6 C 0.030521 15 C 0.177563 16 C 0.179079 17 C 0.466007 18 O -0.418288 22 O -0.422110 APT charges: 1 1 C -0.239422 2 C -0.218158 3 C -0.058229 4 C -0.277046 5 C -0.278090 6 C -0.043874 7 H 0.156961 8 H 0.155182 9 H 0.137738 10 H 0.124037 11 H 0.123950 12 H 0.140042 13 H 0.138113 14 H 0.138565 15 C 0.119566 16 C 0.108325 17 C 0.375451 18 O -0.575857 19 H 0.185968 20 H 0.189613 21 H 0.067646 22 O -0.570154 23 H 0.099626 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082461 2 C -0.062976 3 C 0.079508 4 C -0.014445 5 C -0.016027 6 C 0.096167 15 C 0.305533 16 C 0.297938 17 C 0.542723 18 O -0.575857 22 O -0.570154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1253 Y= 0.0291 Z= -0.8196 Tot= 1.3924 N-N= 3.817650371341D+02 E-N=-6.872576941059D+02 KE=-3.753462746013D+01 Exact polarizability: 70.680 0.164 86.575 7.167 0.499 73.309 Approx polarizability: 48.110 0.146 81.227 9.963 0.622 63.501 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 --- -428.4220 -64.5914 -53.7655 -26.6586 -0.0132 -0.0037 Low frequencies --- 0.0316 50.7577 146.9588 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.0180445 5.7688145 11.2253812 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 -- -428.4209 44.8788 146.5388 Red. masses -- 6.9680 3.7214 3.2242 Frc consts -- 0.7535 0.0044 0.0408 IR Inten -- 1.1807 0.0124 1.5488 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 -0.07 0.10 -0.02 0.13 -0.04 -0.04 2 6 0.01 0.06 0.03 0.08 0.10 0.02 0.13 -0.04 -0.05 3 6 0.27 0.09 -0.21 0.11 0.02 0.05 0.03 -0.03 -0.01 4 6 0.02 0.00 -0.01 0.01 -0.09 0.09 -0.03 -0.01 0.08 5 6 0.02 0.00 -0.02 -0.01 -0.09 -0.09 0.06 -0.01 0.00 6 6 0.28 -0.10 -0.23 -0.11 0.03 -0.05 0.09 -0.02 -0.02 7 1 -0.17 0.04 0.08 -0.13 0.18 -0.02 0.16 -0.04 -0.06 8 1 -0.17 -0.03 0.08 0.15 0.18 0.03 0.20 -0.04 -0.10 9 1 0.23 0.08 -0.13 0.22 0.03 0.07 0.03 -0.02 -0.05 10 1 -0.14 0.00 -0.03 -0.11 -0.21 0.12 -0.19 -0.07 0.09 11 1 -0.14 0.01 -0.03 0.10 -0.21 -0.13 0.10 -0.07 -0.02 12 1 0.21 -0.07 -0.13 -0.21 0.05 -0.07 0.09 -0.02 -0.01 13 1 0.11 0.02 0.16 -0.05 -0.05 -0.25 0.08 0.07 -0.03 14 1 0.09 -0.02 0.15 0.05 -0.07 0.25 -0.01 0.07 0.23 15 6 -0.25 -0.07 0.23 -0.05 0.11 -0.07 -0.01 0.04 -0.10 16 6 -0.27 0.06 0.25 0.05 0.11 0.07 0.02 0.03 -0.11 17 6 -0.03 0.00 -0.02 0.00 -0.16 0.00 -0.22 0.02 0.20 18 8 -0.03 0.01 -0.01 -0.06 -0.04 -0.16 -0.11 0.02 0.04 19 1 0.13 0.08 -0.19 -0.11 0.22 -0.15 0.00 0.04 -0.10 20 1 0.14 -0.09 -0.20 0.12 0.21 0.15 0.06 0.04 -0.14 21 1 -0.01 0.00 -0.01 -0.01 -0.29 0.00 -0.51 0.05 0.16 22 8 -0.03 -0.01 -0.01 0.05 -0.05 0.16 -0.04 0.02 -0.02 23 1 -0.04 0.00 -0.03 0.00 -0.16 0.00 -0.13 -0.03 0.48 4 5 6 A A A Frequencies -- 146.6740 196.7761 198.4289 Red. masses -- 2.7155 3.6145 3.6047 Frc consts -- 0.0344 0.0825 0.0836 IR Inten -- 0.2974 0.5502 3.2663 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.02 0.04 0.01 -0.06 -0.12 0.00 0.13 2 6 0.05 0.08 -0.01 0.10 0.01 -0.11 -0.10 0.00 0.12 3 6 0.10 0.06 -0.02 -0.01 0.03 -0.08 0.01 0.02 0.06 4 6 0.13 0.02 -0.09 -0.15 0.06 0.11 0.06 0.03 0.02 5 6 -0.11 0.02 0.12 -0.01 0.07 -0.05 0.16 0.04 -0.08 6 6 -0.05 0.07 0.01 -0.03 0.03 -0.02 0.04 0.01 0.08 7 1 0.10 0.10 -0.06 0.07 0.00 -0.08 -0.25 0.00 0.22 8 1 0.02 0.09 0.02 0.22 0.00 -0.19 -0.19 0.00 0.17 9 1 0.11 0.06 0.02 -0.04 0.04 -0.13 0.03 0.02 0.06 10 1 0.35 0.18 -0.13 -0.43 -0.04 0.12 0.03 -0.04 0.04 11 1 -0.36 0.18 0.17 0.12 -0.05 -0.09 0.37 -0.03 -0.09 12 1 -0.05 0.06 -0.04 -0.02 0.04 0.00 0.08 0.00 0.11 13 1 -0.11 -0.19 0.36 -0.01 0.21 -0.19 0.11 0.13 -0.29 14 1 0.13 -0.18 -0.31 -0.10 0.19 0.39 0.04 0.12 0.05 15 6 0.02 -0.08 -0.05 0.08 -0.11 0.01 0.01 -0.06 -0.03 16 6 -0.03 -0.08 -0.03 -0.03 -0.11 0.02 -0.07 -0.06 -0.02 17 6 -0.08 -0.04 0.07 0.06 0.04 -0.01 -0.10 0.02 0.05 18 8 0.04 -0.05 -0.05 0.15 -0.02 -0.01 0.16 0.00 -0.21 19 1 0.09 -0.08 -0.09 0.13 -0.15 0.02 -0.01 -0.09 0.01 20 1 -0.07 -0.08 0.00 -0.05 -0.15 -0.01 -0.11 -0.09 -0.02 21 1 -0.18 -0.09 0.05 0.20 -0.06 0.00 -0.39 -0.04 0.01 22 8 -0.10 -0.06 0.05 -0.18 -0.01 0.17 -0.06 -0.01 -0.07 23 1 -0.05 0.03 0.17 0.01 0.21 -0.14 0.00 0.13 0.33 7 8 9 A A A Frequencies -- 220.0617 229.8448 344.8056 Red. masses -- 3.9072 3.9416 2.8813 Frc consts -- 0.1115 0.1227 0.2018 IR Inten -- 0.0165 15.0238 4.5980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.10 0.04 0.00 0.05 0.15 0.00 -0.05 2 6 0.10 0.00 -0.07 0.03 -0.01 0.06 0.16 0.00 -0.06 3 6 0.20 0.07 -0.15 0.04 -0.02 0.07 -0.10 -0.02 0.06 4 6 0.03 0.04 0.02 0.16 0.00 -0.06 0.04 0.00 -0.09 5 6 0.01 0.04 -0.03 0.18 0.00 -0.07 0.04 0.00 -0.09 6 6 -0.18 0.07 0.17 0.07 0.01 0.05 -0.10 0.02 0.06 7 1 -0.26 -0.02 0.19 0.02 -0.01 0.07 0.25 0.01 -0.12 8 1 0.21 -0.02 -0.14 -0.01 0.00 0.09 0.27 -0.01 -0.14 9 1 0.30 0.09 -0.25 0.02 -0.02 0.10 -0.28 -0.06 0.17 10 1 -0.17 0.02 0.01 0.28 -0.01 -0.04 0.25 0.01 -0.08 11 1 0.23 0.02 -0.02 0.32 -0.01 -0.07 0.25 -0.02 -0.09 12 1 -0.24 0.08 0.26 0.07 0.01 0.08 -0.27 0.07 0.17 13 1 -0.08 0.05 -0.27 0.13 0.02 -0.22 -0.03 0.02 -0.31 14 1 0.11 0.04 0.23 0.11 0.03 -0.18 -0.03 0.00 -0.31 15 6 -0.03 -0.06 0.04 -0.03 0.00 -0.09 -0.11 -0.01 0.14 16 6 0.01 -0.05 -0.05 -0.05 -0.01 -0.09 -0.11 0.00 0.14 17 6 0.00 -0.01 -0.01 -0.01 0.01 -0.14 -0.02 0.00 0.02 18 8 -0.07 -0.04 0.13 -0.18 -0.01 0.09 0.02 0.01 -0.04 19 1 0.09 -0.05 -0.06 -0.01 -0.01 -0.09 -0.13 -0.01 0.15 20 1 -0.11 -0.05 0.05 -0.02 0.00 -0.10 -0.13 0.00 0.15 21 1 0.01 0.13 -0.01 0.37 -0.01 -0.09 -0.10 0.00 0.01 22 8 0.05 -0.04 -0.15 -0.21 0.01 0.13 0.02 -0.01 -0.04 23 1 -0.01 -0.10 -0.02 -0.13 0.04 -0.50 0.00 0.00 0.10 10 11 12 A A A Frequencies -- 458.2928 521.8434 535.4179 Red. masses -- 2.1001 5.5670 5.5034 Frc consts -- 0.2599 0.8932 0.9295 IR Inten -- 0.1626 0.1722 2.6520 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.04 -0.10 0.14 0.17 0.16 -0.08 -0.06 -0.04 2 6 -0.15 -0.03 0.10 -0.14 0.18 -0.15 0.06 -0.07 0.01 3 6 0.10 0.02 -0.04 -0.05 0.06 -0.15 0.04 -0.05 0.01 4 6 0.03 0.01 0.02 -0.16 -0.21 -0.14 0.05 0.04 0.02 5 6 -0.03 0.01 -0.03 0.16 -0.22 0.13 -0.03 0.05 0.00 6 6 -0.10 0.02 0.04 0.06 0.06 0.16 -0.02 0.00 -0.02 7 1 0.52 -0.08 -0.30 0.20 0.01 0.19 -0.15 -0.04 -0.01 8 1 -0.51 -0.07 0.29 -0.20 0.03 -0.19 0.13 -0.02 0.00 9 1 0.12 0.02 -0.07 0.09 0.05 0.03 -0.07 -0.06 0.01 10 1 -0.13 -0.02 0.03 -0.30 -0.18 -0.15 0.09 0.08 0.01 11 1 0.13 -0.03 -0.04 0.28 -0.18 0.14 -0.11 0.08 0.01 12 1 -0.11 0.02 0.06 -0.07 0.06 -0.04 0.11 -0.03 -0.03 13 1 -0.09 0.02 -0.21 0.15 -0.19 0.07 -0.03 0.00 0.07 14 1 0.09 0.00 0.21 -0.15 -0.16 -0.06 0.05 0.02 -0.02 15 6 -0.03 0.00 0.02 -0.08 -0.01 0.09 -0.27 0.00 0.32 16 6 0.02 0.00 -0.01 0.07 -0.01 -0.08 0.26 0.01 -0.31 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.01 0.01 0.00 0.02 0.01 -0.03 0.04 0.03 -0.10 19 1 0.03 0.02 -0.04 -0.06 -0.02 0.08 -0.34 -0.05 0.40 20 1 -0.04 0.02 0.05 0.04 -0.01 -0.06 0.30 -0.04 -0.36 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.01 0.00 -0.02 0.01 0.03 -0.04 0.03 0.10 23 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 13 14 15 A A A Frequencies -- 560.9727 693.5445 760.0889 Red. masses -- 5.7910 6.6699 1.1531 Frc consts -- 1.0737 1.8902 0.3925 IR Inten -- 5.7552 0.8468 88.8471 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.19 0.00 0.00 0.00 -0.04 0.00 0.00 2 6 0.11 0.02 0.19 0.00 0.00 0.00 -0.04 0.00 0.00 3 6 -0.03 0.35 0.02 0.00 -0.01 0.00 0.01 -0.02 0.00 4 6 -0.14 0.04 -0.12 0.01 0.00 0.00 -0.04 -0.01 0.06 5 6 -0.15 -0.03 -0.12 0.01 0.00 0.00 -0.03 0.01 0.06 6 6 -0.04 -0.35 0.01 0.00 0.01 0.00 0.01 0.02 -0.01 7 1 0.12 0.18 0.03 -0.03 0.00 0.02 0.25 -0.06 -0.15 8 1 0.14 -0.19 0.01 -0.03 0.00 0.02 0.26 0.05 -0.15 9 1 0.00 0.34 -0.04 -0.05 -0.02 0.05 0.32 0.05 -0.21 10 1 0.07 -0.04 -0.08 -0.01 -0.01 0.00 0.32 0.19 0.00 11 1 0.06 0.05 -0.07 -0.01 0.01 0.00 0.30 -0.20 -0.02 12 1 -0.01 -0.34 -0.06 -0.04 0.02 0.05 0.28 -0.05 -0.19 13 1 -0.12 0.12 -0.22 0.00 -0.01 0.01 -0.06 0.21 -0.28 14 1 -0.12 -0.12 -0.24 0.01 0.01 0.01 -0.07 -0.19 -0.31 15 6 0.03 0.00 -0.04 -0.15 0.03 -0.12 -0.01 0.00 0.01 16 6 0.07 0.01 -0.09 -0.15 -0.02 -0.13 -0.01 0.00 0.01 17 6 0.01 0.00 0.01 0.22 -0.01 0.18 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.36 0.01 0.00 0.01 0.00 19 1 0.07 -0.01 -0.06 0.14 -0.34 0.12 0.03 0.02 -0.04 20 1 0.11 0.01 -0.11 0.16 0.33 0.12 0.03 -0.02 -0.04 21 1 0.02 0.00 0.01 0.39 -0.01 0.20 0.00 0.00 0.00 22 8 0.00 0.00 0.02 0.00 -0.36 0.00 0.00 -0.01 0.00 23 1 0.01 0.00 0.00 0.23 0.00 0.15 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 786.6456 798.9159 819.5024 Red. masses -- 6.0120 1.1885 2.2498 Frc consts -- 2.1919 0.4469 0.8902 IR Inten -- 2.6169 3.7255 5.6650 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.05 -0.04 0.01 0.02 0.00 -0.07 -0.13 2 6 0.00 -0.04 0.05 -0.04 -0.02 0.03 0.02 -0.07 0.12 3 6 -0.03 0.05 0.02 -0.02 0.02 0.02 -0.03 0.12 0.03 4 6 -0.04 -0.02 0.00 0.04 -0.01 -0.05 -0.10 -0.04 0.00 5 6 0.05 -0.02 -0.01 0.05 0.01 -0.05 0.09 -0.04 0.01 6 6 0.03 0.05 -0.02 -0.01 0.00 0.01 0.03 0.12 -0.02 7 1 -0.08 -0.03 0.01 0.37 -0.05 -0.21 -0.26 -0.03 0.03 8 1 0.07 -0.04 -0.01 0.39 0.04 -0.21 0.14 -0.06 0.03 9 1 0.25 0.11 -0.21 0.29 0.08 -0.16 0.29 0.19 -0.25 10 1 0.06 -0.04 0.01 -0.20 -0.19 0.01 0.12 -0.05 0.01 11 1 -0.08 -0.03 -0.01 -0.21 0.19 0.02 -0.11 -0.06 -0.01 12 1 -0.26 0.12 0.22 0.24 -0.06 -0.13 -0.35 0.20 0.30 13 1 0.08 -0.03 0.11 0.05 -0.20 0.21 0.15 -0.06 0.22 14 1 -0.08 -0.01 -0.10 0.03 0.18 0.18 -0.15 -0.06 -0.25 15 6 0.15 0.26 0.16 -0.01 0.01 0.01 -0.07 -0.06 -0.02 16 6 -0.14 0.27 -0.15 -0.01 -0.02 0.02 0.06 -0.06 0.01 17 6 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.04 0.00 18 8 0.17 -0.15 0.10 -0.01 0.01 0.00 -0.01 0.02 -0.01 19 1 0.18 0.27 0.14 -0.15 -0.03 0.15 0.17 0.04 -0.28 20 1 -0.17 0.27 -0.14 -0.15 0.03 0.17 -0.11 0.02 0.21 21 1 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.17 -0.15 -0.11 0.00 0.00 0.00 0.02 0.02 0.01 23 1 0.00 0.16 0.00 0.00 0.00 0.01 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 862.3957 883.1630 914.8729 Red. masses -- 1.2238 1.0922 1.8183 Frc consts -- 0.5363 0.5019 0.8967 IR Inten -- 15.3155 37.2342 2.5585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 -0.04 -0.02 0.02 -0.12 -0.05 -0.04 2 6 -0.02 0.03 -0.02 -0.03 0.01 0.03 0.11 -0.05 0.04 3 6 -0.02 -0.05 0.01 -0.02 0.00 0.01 0.02 0.11 -0.02 4 6 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.02 -0.04 -0.07 5 6 -0.01 0.01 -0.02 0.01 0.00 0.00 0.02 -0.04 0.07 6 6 0.00 -0.04 0.00 -0.02 0.02 0.02 0.00 0.10 0.01 7 1 0.05 0.03 0.00 0.24 -0.05 -0.13 0.19 -0.09 -0.20 8 1 0.06 0.04 -0.05 0.22 0.02 -0.11 -0.17 -0.08 0.18 9 1 -0.15 -0.07 0.11 -0.13 -0.03 0.11 -0.50 -0.01 0.27 10 1 0.01 -0.02 0.02 -0.05 -0.07 0.02 -0.17 -0.06 -0.06 11 1 -0.04 0.03 -0.01 -0.02 0.07 0.03 0.19 -0.10 0.05 12 1 0.11 -0.06 -0.08 -0.15 0.05 0.13 0.49 -0.02 -0.27 13 1 0.00 0.01 0.00 -0.02 -0.10 0.03 -0.04 -0.05 -0.09 14 1 0.00 0.06 0.03 -0.01 0.08 0.05 0.04 -0.09 0.08 15 6 -0.07 0.00 0.04 0.00 -0.02 0.00 0.01 0.02 0.00 16 6 0.06 0.00 -0.03 -0.02 0.02 0.01 -0.01 0.01 0.01 17 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 18 8 0.02 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 19 1 0.49 0.23 -0.59 0.29 0.11 -0.33 0.04 0.00 -0.01 20 1 -0.31 0.15 0.38 0.46 -0.19 -0.54 -0.10 0.03 0.08 21 1 0.00 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 8 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 23 1 0.00 0.05 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 949.0347 957.5072 973.3155 Red. masses -- 1.4733 1.5136 2.0893 Frc consts -- 0.7818 0.8176 1.1662 IR Inten -- 2.3375 0.5168 56.3602 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.00 -0.11 0.02 0.06 0.00 0.00 -0.01 2 6 0.08 -0.01 0.00 0.11 0.02 -0.06 0.00 0.00 0.01 3 6 -0.04 -0.06 0.05 0.00 -0.03 0.00 0.00 0.00 0.00 4 6 -0.04 -0.06 -0.05 -0.05 0.01 0.04 0.01 0.00 -0.02 5 6 -0.04 0.06 -0.05 0.06 0.00 -0.04 -0.01 0.00 0.02 6 6 -0.04 0.06 0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 7 1 -0.22 0.01 0.18 0.51 -0.01 -0.31 -0.03 0.01 0.01 8 1 -0.31 -0.02 0.24 -0.49 0.00 0.30 0.03 0.01 0.00 9 1 0.43 0.05 -0.21 0.14 0.01 -0.12 -0.01 -0.01 0.03 10 1 -0.06 -0.16 0.00 0.16 0.05 0.03 -0.05 0.01 -0.02 11 1 -0.05 0.17 0.01 -0.15 0.04 -0.03 0.05 0.01 0.02 12 1 0.45 -0.05 -0.23 -0.20 0.02 0.14 0.03 -0.01 -0.03 13 1 -0.08 -0.08 -0.03 0.14 0.03 0.20 -0.02 -0.01 -0.03 14 1 -0.08 0.08 -0.03 -0.12 0.04 -0.19 0.02 -0.01 0.03 15 6 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.04 0.01 -0.02 16 6 -0.01 0.00 0.02 0.01 -0.01 0.00 0.04 0.01 0.02 17 6 0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.22 0.01 18 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.13 0.00 19 1 0.11 0.13 -0.19 -0.02 0.02 -0.01 -0.40 0.33 -0.14 20 1 0.11 -0.14 -0.22 0.01 0.03 0.04 0.41 0.31 0.14 21 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.05 0.00 22 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.13 -0.01 23 1 0.02 -0.01 0.01 0.00 0.02 0.00 0.01 0.57 0.01 25 26 27 A A A Frequencies -- 991.6292 994.2382 1011.6335 Red. masses -- 1.4818 2.5503 1.7420 Frc consts -- 0.8585 1.4853 1.0504 IR Inten -- 1.4645 4.4658 1.1975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.05 0.05 -0.01 0.03 2 6 0.00 0.00 0.00 0.01 -0.02 -0.04 -0.04 -0.01 -0.03 3 6 0.00 0.00 0.00 -0.11 0.07 -0.01 0.04 0.07 -0.06 4 6 0.00 0.00 0.00 0.12 0.16 0.08 -0.02 -0.01 0.14 5 6 0.00 0.00 0.00 0.11 -0.16 0.10 0.02 -0.02 -0.14 6 6 0.00 0.00 0.00 -0.11 -0.07 -0.03 -0.04 0.06 0.06 7 1 0.00 0.00 0.00 -0.19 0.16 -0.03 -0.01 -0.17 0.16 8 1 0.00 0.00 0.00 -0.19 -0.14 -0.01 -0.02 -0.18 -0.16 9 1 0.00 0.00 -0.01 0.02 0.15 -0.47 -0.32 -0.01 0.09 10 1 0.00 0.00 0.00 0.04 0.12 0.06 0.42 -0.12 0.18 11 1 0.00 0.00 0.00 0.12 -0.13 0.08 -0.42 -0.11 -0.17 12 1 0.00 0.00 -0.01 -0.02 -0.13 -0.47 0.33 -0.03 -0.15 13 1 0.00 -0.01 0.00 0.01 -0.25 0.03 0.08 -0.15 0.20 14 1 0.00 0.01 0.00 0.04 0.27 0.09 -0.07 -0.11 -0.20 15 6 0.01 0.00 0.01 0.00 0.01 0.03 0.02 0.01 0.01 16 6 0.01 0.00 0.01 -0.01 -0.01 0.03 -0.02 0.00 0.00 17 6 -0.12 0.00 0.14 0.02 0.00 0.00 0.00 0.02 0.00 18 8 0.03 0.00 -0.04 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 19 1 -0.02 0.04 -0.02 0.06 0.09 -0.11 -0.03 0.01 0.02 20 1 -0.02 -0.04 -0.02 0.06 -0.10 -0.12 0.03 -0.02 -0.05 21 1 0.65 0.00 0.18 -0.03 0.00 0.00 0.00 -0.05 0.00 22 8 0.03 0.00 -0.04 -0.01 -0.01 -0.01 0.01 -0.01 0.00 23 1 -0.32 0.01 -0.63 0.02 0.00 0.03 0.00 0.05 0.00 28 29 30 A A A Frequencies -- 1031.3572 1044.5187 1045.6752 Red. masses -- 1.1479 1.8314 2.4113 Frc consts -- 0.7194 1.1772 1.5535 IR Inten -- 7.6464 26.8859 19.0565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.05 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.05 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.11 0.07 0.02 4 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.11 -0.02 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.11 -0.01 -0.01 6 6 0.01 0.00 0.00 0.02 0.00 -0.01 0.11 0.06 -0.02 7 1 0.01 -0.01 0.00 0.03 0.00 -0.02 0.15 -0.26 0.09 8 1 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.17 -0.24 -0.10 9 1 0.03 0.01 -0.03 -0.06 -0.01 0.04 0.13 0.11 -0.17 10 1 -0.02 -0.02 0.00 -0.02 0.03 -0.02 0.00 -0.24 0.08 11 1 0.02 -0.02 0.00 -0.01 -0.04 -0.02 -0.01 -0.24 -0.09 12 1 -0.03 0.01 0.03 -0.08 0.02 0.06 -0.11 0.10 0.18 13 1 -0.02 0.00 -0.03 0.03 0.06 0.00 -0.18 -0.09 -0.23 14 1 0.02 0.00 0.03 0.03 -0.06 0.01 0.18 -0.10 0.23 15 6 0.03 -0.01 0.04 0.01 0.02 0.00 0.07 -0.02 0.08 16 6 -0.03 0.00 -0.04 -0.02 -0.02 -0.03 -0.07 -0.01 -0.09 17 6 0.00 0.00 0.00 0.19 0.01 0.14 -0.01 0.11 -0.01 18 8 -0.05 0.01 0.00 -0.06 -0.05 -0.04 -0.05 -0.03 -0.06 19 1 0.14 -0.08 0.04 -0.41 0.43 -0.20 0.18 -0.01 -0.03 20 1 -0.16 -0.08 -0.03 -0.46 -0.41 -0.21 -0.13 0.09 0.11 21 1 0.00 -0.77 -0.01 0.15 0.02 0.11 -0.01 0.20 0.00 22 8 0.05 0.02 0.00 -0.04 0.04 -0.03 0.06 -0.03 0.07 23 1 0.00 0.57 0.01 0.16 -0.06 0.16 -0.02 -0.38 -0.02 31 32 33 A A A Frequencies -- 1055.7250 1096.3658 1105.7109 Red. masses -- 3.1533 2.2522 2.7069 Frc consts -- 2.0707 1.5950 1.9499 IR Inten -- 0.3285 6.8583 16.6118 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.06 0.02 0.09 0.07 -0.02 -0.09 -0.08 2 6 -0.02 0.00 0.06 0.02 -0.10 0.07 -0.02 0.09 -0.08 3 6 0.09 -0.06 -0.02 0.03 -0.07 0.00 -0.01 0.08 0.00 4 6 -0.11 0.01 -0.02 -0.03 0.04 -0.05 0.02 -0.06 0.04 5 6 0.11 0.01 0.03 -0.03 -0.04 -0.05 0.02 0.06 0.04 6 6 -0.10 -0.06 0.01 0.04 0.06 0.01 -0.01 -0.08 -0.01 7 1 -0.16 0.27 -0.11 0.09 0.06 0.04 -0.07 -0.08 -0.05 8 1 0.17 0.26 0.12 0.09 -0.07 0.03 -0.07 0.08 -0.05 9 1 -0.11 -0.09 0.12 -0.22 -0.05 -0.28 0.18 0.05 0.37 10 1 -0.03 0.21 -0.08 -0.20 0.27 -0.15 0.16 -0.21 0.11 11 1 0.05 0.21 0.10 -0.20 -0.25 -0.15 0.17 0.19 0.11 12 1 0.12 -0.09 -0.14 -0.23 0.08 -0.28 0.17 -0.07 0.38 13 1 0.17 0.10 0.18 0.13 0.25 0.09 -0.03 -0.05 0.00 14 1 -0.17 0.13 -0.18 0.12 -0.26 0.08 -0.02 0.05 0.01 15 6 0.14 -0.01 0.12 0.09 0.01 0.07 0.13 0.01 0.09 16 6 -0.15 0.00 -0.12 0.09 -0.02 0.06 0.12 -0.02 0.08 17 6 -0.01 0.15 -0.01 -0.07 0.01 -0.06 -0.07 0.01 -0.07 18 8 -0.09 -0.04 -0.08 -0.04 0.10 -0.02 -0.05 0.12 -0.02 19 1 0.25 -0.02 0.00 -0.06 0.23 -0.08 -0.18 0.32 -0.06 20 1 -0.18 0.07 0.05 -0.08 -0.24 -0.09 -0.20 -0.32 -0.07 21 1 -0.01 0.04 -0.01 -0.13 0.00 -0.06 -0.16 0.00 -0.06 22 8 0.10 -0.04 0.08 -0.03 -0.10 -0.02 -0.05 -0.12 -0.02 23 1 -0.02 -0.40 -0.02 -0.06 -0.01 -0.07 -0.06 -0.01 -0.08 34 35 36 A A A Frequencies -- 1138.8635 1144.0955 1166.9789 Red. masses -- 1.2278 1.1101 2.5413 Frc consts -- 0.9383 0.8561 2.0390 IR Inten -- 0.1821 1.7992 148.2509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.03 0.01 2 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.03 0.01 3 6 -0.06 0.03 0.02 -0.02 0.00 0.01 0.00 0.00 -0.01 4 6 0.04 -0.02 -0.01 -0.03 0.00 0.05 0.00 -0.04 0.01 5 6 0.04 0.02 -0.01 0.04 0.00 -0.05 0.00 0.04 0.01 6 6 -0.06 -0.03 0.02 0.02 0.00 -0.01 0.01 0.01 -0.01 7 1 -0.04 0.04 -0.05 0.00 0.00 0.00 -0.02 0.21 -0.10 8 1 -0.04 -0.03 -0.04 0.00 0.01 0.00 -0.03 -0.21 -0.11 9 1 0.21 0.04 0.16 -0.03 0.01 -0.07 -0.04 -0.01 -0.02 10 1 -0.17 0.33 -0.15 -0.08 0.42 -0.11 0.07 -0.08 0.03 11 1 -0.19 -0.32 -0.16 0.10 0.41 0.13 0.08 0.08 0.03 12 1 0.21 -0.06 0.16 0.04 0.00 0.07 -0.05 0.02 -0.02 13 1 0.25 0.37 0.22 -0.18 -0.48 -0.12 -0.01 -0.01 0.03 14 1 0.22 -0.37 0.20 0.17 -0.51 0.11 -0.01 0.01 0.03 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.09 -0.01 0.07 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.07 17 6 0.01 0.00 0.01 0.00 0.00 0.00 0.12 0.00 0.10 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.14 -0.03 -0.11 19 1 0.10 -0.04 -0.02 0.01 0.01 -0.02 0.44 -0.37 0.22 20 1 0.11 0.04 -0.03 -0.01 0.01 0.02 0.42 0.34 0.23 21 1 0.01 0.00 0.01 0.00 -0.01 0.00 -0.07 0.00 0.04 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.14 0.03 -0.10 23 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 -0.08 37 38 39 A A A Frequencies -- 1172.1849 1190.5209 1197.5492 Red. masses -- 1.2605 1.3346 1.0261 Frc consts -- 1.0204 1.1145 0.8670 IR Inten -- 15.3926 3.5645 0.2345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 4 6 0.02 -0.07 0.02 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.02 0.07 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 6 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 0.02 7 1 -0.09 0.62 -0.28 0.00 -0.01 0.01 -0.05 0.34 -0.15 8 1 -0.11 -0.60 -0.30 0.00 -0.01 -0.01 0.07 0.32 0.16 9 1 0.00 -0.03 0.05 -0.01 0.00 -0.01 -0.30 0.02 -0.47 10 1 0.04 -0.05 0.02 0.00 -0.02 0.00 0.01 -0.16 0.05 11 1 0.04 0.05 0.02 0.00 -0.02 -0.01 -0.03 -0.18 -0.06 12 1 0.01 0.03 0.05 0.01 0.00 0.01 0.32 -0.01 0.49 13 1 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.04 -0.08 -0.01 14 1 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.02 -0.06 -0.01 15 6 -0.02 0.00 -0.01 0.06 -0.06 0.04 0.00 0.00 0.00 16 6 -0.02 0.00 -0.01 -0.06 -0.06 -0.04 0.00 0.00 0.00 17 6 -0.02 0.00 -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 18 8 0.03 0.01 0.02 0.03 0.05 0.03 0.00 0.00 0.00 19 1 -0.09 0.07 -0.04 -0.37 0.40 -0.20 -0.01 -0.01 0.01 20 1 -0.09 -0.06 -0.04 0.37 0.39 0.22 0.01 -0.01 -0.01 21 1 0.01 0.00 -0.01 0.00 -0.41 -0.01 0.00 0.02 0.00 22 8 0.03 -0.01 0.02 -0.03 0.05 -0.03 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 -0.36 -0.01 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 1208.8011 1266.8341 1277.5371 Red. masses -- 1.0703 1.1125 1.1550 Frc consts -- 0.9214 1.0519 1.1107 IR Inten -- 1.4305 16.3239 23.4984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 3 6 -0.01 0.02 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 4 6 0.00 -0.03 0.00 -0.04 -0.04 -0.04 -0.03 -0.07 -0.02 5 6 0.00 0.03 0.00 0.04 -0.04 0.04 -0.02 0.07 -0.02 6 6 -0.01 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 7 1 -0.01 -0.05 0.01 0.00 0.01 0.00 0.01 -0.06 0.04 8 1 0.00 0.08 0.03 0.00 0.01 0.01 0.01 0.06 0.05 9 1 -0.17 0.03 -0.25 -0.03 0.01 -0.05 -0.06 0.01 -0.07 10 1 0.23 -0.37 0.14 0.47 0.18 -0.05 0.37 0.29 -0.09 11 1 0.24 0.34 0.15 -0.45 0.17 0.06 0.38 -0.31 -0.12 12 1 -0.15 -0.01 -0.21 0.03 0.01 0.05 -0.07 0.00 -0.07 13 1 0.21 0.35 0.21 -0.06 0.20 -0.43 0.01 -0.31 0.38 14 1 0.19 -0.36 0.20 0.06 0.20 0.46 0.01 0.28 0.37 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 20 1 0.01 -0.01 -0.02 0.01 0.01 0.00 -0.02 -0.01 0.00 21 1 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.01 22 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 0.08 43 44 45 A A A Frequencies -- 1286.9551 1289.9881 1302.6075 Red. masses -- 1.1491 2.0462 1.5798 Frc consts -- 1.1214 2.0061 1.5793 IR Inten -- 0.0529 27.0340 13.9940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 3 6 -0.01 0.01 -0.01 0.03 -0.06 0.03 -0.01 0.00 -0.01 4 6 0.02 -0.03 0.01 -0.07 0.18 -0.05 0.00 0.00 0.00 5 6 0.02 0.03 0.02 -0.09 -0.17 -0.06 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.01 0.03 0.05 0.03 0.01 0.00 0.01 7 1 0.00 -0.03 0.02 -0.03 0.22 -0.12 -0.01 0.05 -0.02 8 1 0.00 0.03 0.02 -0.04 -0.21 -0.13 0.01 0.05 0.03 9 1 -0.04 0.01 -0.05 0.25 -0.04 0.29 0.02 0.00 0.03 10 1 -0.11 -0.01 -0.01 0.30 -0.11 0.07 0.02 -0.01 0.01 11 1 -0.11 0.01 0.00 0.31 0.10 0.07 -0.02 -0.01 -0.01 12 1 -0.04 0.00 -0.04 0.25 0.02 0.28 -0.01 0.00 -0.03 13 1 -0.03 0.02 -0.10 0.11 0.03 0.26 -0.01 -0.01 -0.01 14 1 -0.02 -0.02 -0.10 0.09 -0.04 0.24 0.01 -0.01 0.01 15 6 0.02 0.00 0.01 0.01 0.00 0.01 -0.06 0.05 -0.05 16 6 0.02 0.00 0.01 0.01 0.00 0.01 0.06 0.05 0.05 17 6 -0.07 0.00 -0.05 -0.02 0.00 -0.02 0.00 0.14 0.00 18 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.05 -0.04 0.03 19 1 0.03 -0.02 0.02 0.03 -0.01 0.00 0.12 -0.15 0.09 20 1 0.03 0.02 0.02 0.03 0.01 0.00 -0.12 -0.15 -0.09 21 1 0.69 -0.01 0.05 0.25 0.00 0.02 0.00 -0.64 -0.01 22 8 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.05 -0.04 -0.03 23 1 0.18 -0.01 0.65 0.06 0.00 0.24 0.00 -0.66 -0.01 46 47 48 A A A Frequencies -- 1307.5028 1348.2812 1399.2008 Red. masses -- 1.3176 1.8416 2.9744 Frc consts -- 1.3272 1.9724 3.4309 IR Inten -- 0.2073 17.7069 2.7272 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.03 0.00 0.03 -0.01 0.02 0.25 0.03 2 6 -0.01 -0.06 -0.03 0.00 0.03 0.01 0.01 -0.26 0.02 3 6 -0.05 0.02 -0.06 0.05 -0.05 0.04 -0.07 0.04 -0.12 4 6 0.00 0.03 0.01 -0.10 0.12 -0.09 0.02 0.00 0.03 5 6 0.00 0.03 0.00 0.10 0.10 0.09 0.02 -0.01 0.03 6 6 0.06 0.02 0.07 -0.05 -0.05 -0.05 -0.07 -0.03 -0.12 7 1 -0.07 0.43 -0.22 0.02 -0.20 0.10 0.08 -0.23 0.24 8 1 0.08 0.42 0.23 -0.03 -0.19 -0.11 0.09 0.23 0.25 9 1 0.23 -0.01 0.34 0.03 -0.03 0.01 0.25 -0.03 0.46 10 1 0.11 -0.15 0.07 0.14 -0.43 0.14 0.08 -0.08 0.05 11 1 -0.12 -0.14 -0.08 -0.15 -0.42 -0.16 0.08 0.08 0.05 12 1 -0.23 0.02 -0.34 -0.02 -0.03 0.01 0.25 0.01 0.45 13 1 -0.09 -0.14 -0.08 -0.18 -0.37 -0.11 0.02 0.04 0.02 14 1 0.08 -0.15 0.07 0.16 -0.39 0.10 0.02 -0.04 0.02 15 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.04 0.01 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.04 0.01 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.05 0.02 -0.01 20 1 0.02 0.02 0.01 -0.01 -0.01 0.00 0.05 -0.02 -0.02 21 1 0.00 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 49 50 51 A A A Frequencies -- 1533.7511 1634.6916 1690.7770 Red. masses -- 6.6054 8.5623 8.6782 Frc consts -- 9.1551 13.4806 14.6167 IR Inten -- 15.1391 10.7339 3.7771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.12 0.09 -0.28 0.25 -0.13 0.19 -0.31 2 6 -0.05 -0.06 -0.12 0.09 0.24 0.23 0.15 0.21 0.35 3 6 0.13 0.07 0.13 -0.15 -0.13 -0.26 -0.19 -0.16 -0.36 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.02 0.04 0.00 0.04 5 6 -0.03 0.01 -0.01 0.03 -0.02 0.03 -0.03 0.01 -0.04 6 6 0.13 -0.09 0.14 -0.16 0.17 -0.29 0.16 -0.16 0.32 7 1 -0.08 0.07 -0.10 0.11 -0.05 0.13 -0.04 -0.29 0.01 8 1 -0.09 -0.07 -0.10 0.11 0.07 0.13 0.04 -0.28 0.00 9 1 -0.10 0.06 0.00 0.01 -0.13 -0.01 0.07 -0.18 0.04 10 1 -0.08 0.09 -0.03 0.13 -0.11 0.03 0.14 -0.10 0.03 11 1 -0.09 -0.09 -0.04 0.15 0.12 0.04 -0.13 -0.08 -0.03 12 1 -0.12 -0.06 0.01 0.02 0.14 0.00 -0.07 -0.15 -0.04 13 1 -0.07 -0.10 -0.08 0.06 0.10 0.08 -0.02 -0.05 -0.05 14 1 -0.06 0.11 -0.08 0.05 -0.10 0.07 0.02 -0.06 0.06 15 6 -0.05 0.43 0.03 0.01 0.29 -0.01 0.01 0.01 0.00 16 6 -0.06 -0.43 0.01 0.01 -0.29 -0.02 -0.01 0.00 0.00 17 6 -0.03 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 18 8 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.36 0.16 0.09 0.10 0.10 0.18 -0.03 0.00 0.03 20 1 0.37 -0.17 0.07 0.09 -0.11 0.17 0.03 -0.01 -0.02 21 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2651.8802 2660.5673 2674.3168 Red. masses -- 1.0782 1.0956 1.0891 Frc consts -- 4.4673 4.5693 4.5892 IR Inten -- 1.7474 26.3683 72.4480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 5 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.02 -0.16 -0.44 0.00 0.00 0.00 0.01 -0.15 -0.42 11 1 -0.01 -0.17 0.42 0.00 0.00 0.00 0.01 0.18 -0.42 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 -0.47 0.18 0.16 0.00 0.00 0.00 0.49 -0.19 -0.16 14 1 0.49 0.18 -0.14 0.00 0.00 0.00 0.49 0.18 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.06 0.02 -0.75 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.62 0.00 -0.17 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2698.5889 2736.1834 2737.9011 Red. masses -- 1.0401 1.0543 1.0473 Frc consts -- 4.4625 4.6507 4.6254 IR Inten -- 24.9877 3.9438 41.0087 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 -0.01 0.01 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 -0.02 -0.03 -0.03 -0.03 -0.02 -0.03 5 6 0.00 0.00 0.00 0.02 -0.03 0.02 -0.03 0.02 -0.03 6 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 7 1 0.00 0.00 0.01 0.02 0.02 0.03 -0.01 -0.01 -0.01 8 1 0.00 0.00 0.01 -0.02 0.02 -0.03 0.01 -0.01 0.02 9 1 0.00 0.00 0.00 0.02 -0.17 -0.02 0.01 -0.09 -0.01 10 1 0.00 0.00 0.00 -0.05 0.17 0.50 -0.05 0.16 0.49 11 1 0.00 0.00 0.00 0.04 0.18 -0.46 -0.05 -0.19 0.49 12 1 0.00 0.00 0.00 -0.03 -0.19 0.02 0.04 0.22 -0.02 13 1 0.00 0.00 0.00 -0.38 0.14 0.15 0.39 -0.14 -0.16 14 1 0.00 0.00 0.00 0.41 0.14 -0.15 0.39 0.13 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.01 20 1 -0.01 0.02 -0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 21 1 0.09 0.01 -0.65 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.72 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2740.1316 2744.3970 2754.4432 Red. masses -- 1.0681 1.0696 1.0757 Frc consts -- 4.7249 4.7463 4.8086 IR Inten -- 50.2389 22.6117 211.8948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.04 -0.01 0.00 -0.06 -0.01 0.00 -0.01 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 0.01 0.00 0.04 -0.01 0.00 -0.01 0.00 7 1 -0.11 -0.10 -0.17 0.07 0.06 0.11 -0.01 -0.01 -0.02 8 1 0.08 -0.08 0.12 0.11 -0.12 0.18 0.00 0.00 0.00 9 1 -0.06 0.51 0.07 -0.10 0.74 0.11 -0.02 0.15 0.02 10 1 -0.01 0.03 0.08 -0.01 0.04 0.12 0.00 0.00 0.01 11 1 0.02 0.08 -0.21 -0.01 -0.04 0.10 0.00 0.01 -0.02 12 1 0.11 0.70 -0.07 -0.09 -0.52 0.05 0.03 0.18 -0.02 13 1 -0.15 0.05 0.06 0.06 -0.02 -0.03 0.00 0.00 0.00 14 1 0.06 0.02 -0.02 0.08 0.02 -0.03 0.00 0.00 0.00 15 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.02 -0.03 -0.02 16 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.05 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.06 -0.09 -0.08 -0.05 -0.08 -0.07 0.23 0.40 0.35 20 1 0.07 -0.13 0.11 -0.03 0.06 -0.05 -0.29 0.55 -0.46 21 1 0.00 0.00 0.00 0.00 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 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2759.0559 2763.3854 2769.5105 Red. masses -- 1.0710 1.0856 1.0799 Frc consts -- 4.8034 4.8842 4.8801 IR Inten -- 52.1734 202.0090 20.8805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 2 6 0.02 -0.03 0.04 -0.01 0.01 -0.02 -0.02 0.02 -0.04 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 1 0.32 0.30 0.50 0.14 0.13 0.22 0.30 0.28 0.47 8 1 -0.31 0.34 -0.50 0.14 -0.15 0.22 0.27 -0.30 0.43 9 1 -0.03 0.22 0.03 0.00 0.02 0.00 0.03 -0.21 -0.03 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.04 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.04 12 1 0.03 0.17 -0.02 0.00 0.00 0.00 0.03 0.20 -0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 14 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.03 0.01 0.02 0.02 16 6 0.00 0.00 0.00 -0.02 0.03 -0.03 0.01 -0.02 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.02 -0.01 0.29 0.50 0.44 -0.12 -0.21 -0.19 20 1 0.02 -0.03 0.03 0.20 -0.38 0.32 -0.09 0.17 -0.15 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 926.375931679.091521830.95344 X 0.99933 -0.00079 0.03669 Y 0.00091 0.99999 -0.00332 Z -0.03669 0.00335 0.99932 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09350 0.05158 0.04731 Rotational constants (GHZ): 1.94817 1.07483 0.98568 1 imaginary frequencies ignored. Zero-point vibrational energy 470299.0 (Joules/Mol) 112.40416 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.57 210.84 211.03 283.12 285.49 (Kelvin) 316.62 330.70 496.10 659.38 750.82 770.35 807.11 997.85 1093.60 1131.81 1149.46 1179.08 1240.79 1270.67 1316.30 1365.45 1377.64 1400.38 1426.73 1430.49 1455.51 1483.89 1502.83 1504.49 1518.95 1577.42 1590.87 1638.57 1646.10 1679.02 1686.51 1712.89 1723.00 1739.19 1822.69 1838.09 1851.64 1856.00 1874.16 1881.20 1939.87 2013.14 2206.72 2351.95 2432.65 3815.46 3827.96 3847.74 3882.66 3936.75 3939.22 3942.43 3948.57 3963.02 3969.66 3975.89 3984.70 Zero-point correction= 0.179127 (Hartree/Particle) Thermal correction to Energy= 0.188745 Thermal correction to Enthalpy= 0.189689 Thermal correction to Gibbs Free Energy= 0.144122 Sum of electronic and zero-point Energies= 0.168628 Sum of electronic and thermal Energies= 0.178245 Sum of electronic and thermal Enthalpies= 0.179190 Sum of electronic and thermal Free Energies= 0.133623 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.439 37.689 95.903 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.434 Vibrational 116.662 31.727 25.501 Vibration 1 0.595 1.979 5.031 Vibration 2 0.617 1.906 2.717 Vibration 3 0.617 1.906 2.715 Vibration 4 0.636 1.844 2.163 Vibration 5 0.637 1.842 2.148 Vibration 6 0.647 1.811 1.959 Vibration 7 0.652 1.795 1.880 Vibration 8 0.723 1.586 1.190 Vibration 9 0.816 1.343 0.771 Vibration 10 0.877 1.202 0.606 Vibration 11 0.890 1.172 0.575 Vibration 12 0.917 1.116 0.522 Q Log10(Q) Ln(Q) Total Bot 0.510994D-66 -66.291584 -152.642014 Total V=0 0.126224D+17 16.101142 37.074250 Vib (Bot) 0.114742D-79 -79.940279 -184.069296 Vib (Bot) 1 0.460842D+01 0.663552 1.527886 Vib (Bot) 2 0.138509D+01 0.141478 0.325765 Vib (Bot) 3 0.138376D+01 0.141061 0.324805 Vib (Bot) 4 0.101455D+01 0.006274 0.014446 Vib (Bot) 5 0.100547D+01 0.002370 0.005457 Vib (Bot) 6 0.898833D+00 -0.046321 -0.106659 Vib (Bot) 7 0.856977D+00 -0.067031 -0.154344 Vib (Bot) 8 0.536877D+00 -0.270125 -0.621985 Vib (Bot) 9 0.371658D+00 -0.429857 -0.989782 Vib (Bot) 10 0.308792D+00 -0.510334 -1.175089 Vib (Bot) 11 0.297190D+00 -0.526966 -1.213385 Vib (Bot) 12 0.276796D+00 -0.557840 -1.284473 Vib (V=0) 0.283431D+03 2.452447 5.646967 Vib (V=0) 1 0.513547D+01 0.710580 1.636171 Vib (V=0) 2 0.197257D+01 0.295033 0.679339 Vib (V=0) 3 0.197132D+01 0.294758 0.678705 Vib (V=0) 4 0.163107D+01 0.212472 0.489234 Vib (V=0) 5 0.162293D+01 0.210300 0.484234 Vib (V=0) 6 0.152854D+01 0.184278 0.424315 Vib (V=0) 7 0.149217D+01 0.173820 0.400234 Vib (V=0) 8 0.123365D+01 0.091191 0.209975 Vib (V=0) 9 0.112300D+01 0.050380 0.116004 Vib (V=0) 10 0.108767D+01 0.036496 0.084035 Vib (V=0) 11 0.108165D+01 0.034088 0.078492 Vib (V=0) 12 0.107150D+01 0.029994 0.069063 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.604110D+06 5.781116 13.311511 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059699 -0.000004637 0.000003001 2 6 -0.000026117 0.000016122 0.000022967 3 6 0.002340147 0.006536987 0.019003801 4 6 -0.000036205 -0.000001428 -0.000012611 5 6 -0.000046809 0.000004500 -0.000028643 6 6 0.002499641 -0.006439778 0.021263335 7 1 0.000020002 -0.000007011 0.000022116 8 1 0.000008835 -0.000014860 -0.000025342 9 1 -0.000013871 0.000017587 -0.000002362 10 1 0.000034454 0.000036536 -0.000011719 11 1 0.000043442 -0.000030552 0.000004690 12 1 -0.000013813 -0.000023198 -0.000006640 13 1 0.000013658 0.000001950 0.000005626 14 1 0.000006505 -0.000009354 0.000000073 15 6 -0.002339557 -0.006481788 -0.019068514 16 6 -0.002469924 0.006387452 -0.021313754 17 6 0.000048820 0.000033934 0.000103817 18 8 -0.000010225 -0.000038729 -0.000006247 19 1 0.000019296 -0.000084146 0.000063823 20 1 -0.000002733 0.000081510 0.000070379 21 1 0.000022925 0.000001847 -0.000065223 22 8 0.000004633 0.000018404 -0.000005251 23 1 -0.000043408 -0.000001348 -0.000017321 ------------------------------------------------------------------- Cartesian Forces: Max 0.021313754 RMS 0.005138005 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016690298 RMS 0.002143581 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.00168 0.00252 0.00541 0.00695 Eigenvalues --- 0.00812 0.00833 0.00999 0.01487 0.01604 Eigenvalues --- 0.01904 0.02057 0.02308 0.02489 0.02515 Eigenvalues --- 0.02783 0.02827 0.03405 0.03635 0.03798 Eigenvalues --- 0.03987 0.04120 0.05432 0.05540 0.05820 Eigenvalues --- 0.06526 0.06870 0.06979 0.08243 0.08526 Eigenvalues --- 0.08757 0.09703 0.10312 0.11448 0.13829 Eigenvalues --- 0.15153 0.18186 0.19254 0.22240 0.22395 Eigenvalues --- 0.23122 0.24124 0.24471 0.24514 0.24687 Eigenvalues --- 0.25429 0.25617 0.25916 0.26039 0.27310 Eigenvalues --- 0.27672 0.30537 0.32226 0.32684 0.33683 Eigenvalues --- 0.34570 0.38059 0.39198 0.56580 0.57028 Eigenvalues --- 0.630341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 67.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00102133 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71387 0.00011 0.00000 0.00004 0.00004 2.71391 R2 2.57984 -0.00029 0.00000 0.00005 0.00005 2.57989 R3 2.05251 -0.00054 0.00000 -0.00008 -0.00008 2.05244 R4 2.57655 -0.00014 0.00000 0.00002 0.00002 2.57657 R5 2.05322 -0.00055 0.00000 -0.00007 -0.00007 2.05315 R6 2.84916 -0.00026 0.00000 -0.00005 -0.00005 2.84910 R7 2.05904 0.00002 0.00000 0.00008 0.00008 2.05912 R8 4.25735 0.01540 0.00000 0.00000 0.00000 4.25735 R9 2.91338 0.00031 0.00000 0.00002 0.00002 2.91340 R10 2.09011 0.00167 0.00000 0.00012 0.00012 2.09023 R11 2.10150 0.00000 0.00000 0.00004 0.00004 2.10155 R12 2.85167 -0.00039 0.00000 -0.00006 -0.00006 2.85161 R13 2.08973 0.00171 0.00000 0.00010 0.00010 2.08983 R14 2.10144 0.00001 0.00000 0.00010 0.00010 2.10153 R15 2.06035 0.00002 0.00000 0.00011 0.00011 2.06046 R16 4.15740 0.01669 0.00000 0.00000 0.00000 4.15740 R17 5.20692 0.00198 0.00000 0.00521 0.00521 5.21213 R18 5.30175 0.00174 0.00000 -0.00567 -0.00567 5.29608 R19 4.24848 0.00230 0.00000 -0.00262 -0.00262 4.24586 R20 4.25388 0.00253 0.00000 -0.00096 -0.00096 4.25292 R21 2.59499 -0.00078 0.00000 0.00003 0.00003 2.59502 R22 2.66412 -0.00037 0.00000 -0.00015 -0.00015 2.66397 R23 2.02241 0.00022 0.00000 -0.00021 -0.00021 2.02219 R24 2.02496 0.00027 0.00000 -0.00025 -0.00025 2.02471 R25 2.66941 -0.00043 0.00000 -0.00016 -0.00016 2.66925 R26 2.74963 -0.00035 0.00000 -0.00010 -0.00010 2.74953 R27 2.07460 0.00283 0.00000 -0.00024 -0.00024 2.07437 R28 2.74747 -0.00041 0.00000 0.00006 0.00006 2.74753 R29 2.07318 0.00003 0.00000 0.00015 0.00015 2.07333 A1 2.06755 -0.00004 0.00000 -0.00012 -0.00012 2.06743 A2 2.07278 -0.00023 0.00000 0.00018 0.00018 2.07297 A3 2.12372 0.00017 0.00000 0.00002 0.00002 2.12374 A4 2.07011 0.00004 0.00000 0.00001 0.00001 2.07011 A5 2.07159 -0.00032 0.00000 -0.00005 -0.00005 2.07154 A6 2.12348 0.00019 0.00000 -0.00002 -0.00002 2.12346 A7 2.12288 0.00073 0.00000 0.00003 0.00003 2.12290 A8 2.11008 -0.00019 0.00000 -0.00015 -0.00015 2.10992 A9 2.01067 -0.00009 0.00000 0.00016 0.00016 2.01083 A10 1.97935 -0.00008 0.00000 -0.00006 -0.00006 1.97929 A11 1.93942 0.00035 0.00000 0.00015 0.00015 1.93956 A12 1.87194 -0.00020 0.00000 0.00001 0.00001 1.87195 A13 1.92516 -0.00040 0.00000 0.00031 0.00031 1.92547 A14 1.90478 0.00004 0.00000 -0.00020 -0.00020 1.90458 A15 1.83656 0.00033 0.00000 -0.00024 -0.00024 1.83631 A16 1.97884 0.00002 0.00000 0.00001 0.00001 1.97885 A17 1.92513 -0.00062 0.00000 0.00033 0.00033 1.92546 A18 1.90486 0.00010 0.00000 -0.00022 -0.00022 1.90464 A19 1.94079 0.00046 0.00000 0.00027 0.00027 1.94106 A20 1.87047 -0.00037 0.00000 -0.00004 -0.00004 1.87044 A21 1.83713 0.00044 0.00000 -0.00041 -0.00041 1.83671 A22 2.11628 0.00085 0.00000 0.00014 0.00015 2.11643 A23 2.10768 -0.00019 0.00000 -0.00022 -0.00022 2.10747 A24 2.01065 -0.00011 0.00000 0.00005 0.00005 2.01070 A25 1.54942 -0.00012 0.00000 -0.00177 -0.00177 1.54765 A26 1.53126 -0.00008 0.00000 0.00117 0.00117 1.53242 A27 1.70499 0.00323 0.00000 -0.00062 -0.00063 1.70436 A28 1.70040 0.00334 0.00000 -0.00068 -0.00068 1.69972 A29 1.91822 0.00009 0.00000 0.00009 0.00009 1.91831 A30 2.35574 0.00000 0.00000 -0.00070 -0.00070 2.35504 A31 1.95400 0.00063 0.00000 0.00090 0.00090 1.95491 A32 2.34531 0.00024 0.00000 -0.00054 -0.00054 2.34477 A33 1.91494 0.00012 0.00000 -0.00002 -0.00002 1.91492 A34 1.94982 0.00055 0.00000 0.00081 0.00081 1.95064 A35 1.89425 0.00027 0.00000 0.00018 0.00018 1.89443 A36 1.85771 0.00005 0.00000 0.00008 0.00008 1.85779 A37 1.88827 -0.00031 0.00000 0.00009 0.00009 1.88836 A38 1.89656 0.00039 0.00000 0.00011 0.00011 1.89667 A39 2.03156 -0.00002 0.00000 -0.00047 -0.00047 2.03110 A40 1.88809 -0.00038 0.00000 0.00005 0.00005 1.88814 A41 1.86392 -0.00019 0.00000 -0.00015 -0.00015 1.86377 A42 1.86291 -0.00050 0.00000 0.00248 0.00248 1.86539 A43 1.84938 -0.00055 0.00000 0.00090 0.00090 1.85028 A44 0.92450 -0.00065 0.00000 0.00012 0.00012 0.92463 A45 1.99219 0.00249 0.00000 -0.00020 -0.00020 1.99199 A46 1.98605 0.00236 0.00000 0.00116 0.00116 1.98721 A47 1.86372 -0.00017 0.00000 -0.00012 -0.00012 1.86360 D1 -0.00718 0.00005 0.00000 -0.00081 -0.00081 -0.00799 D2 2.93511 -0.00042 0.00000 -0.00114 -0.00114 2.93397 D3 -2.94349 0.00056 0.00000 -0.00125 -0.00125 -2.94474 D4 -0.00120 0.00009 0.00000 -0.00159 -0.00159 -0.00279 D5 0.54102 -0.00164 0.00000 0.00030 0.00030 0.54132 D6 -2.94614 0.00023 0.00000 0.00024 0.00024 -2.94589 D7 -2.81213 -0.00222 0.00000 0.00078 0.00078 -2.81135 D8 -0.01610 -0.00036 0.00000 0.00072 0.00072 -0.01538 D9 1.07244 0.00044 0.00000 -0.00077 -0.00077 1.07168 D10 -1.85698 0.00100 0.00000 -0.00121 -0.00121 -1.85818 D11 -0.52090 0.00155 0.00000 0.00028 0.00028 -0.52063 D12 2.93350 -0.00017 0.00000 0.00012 0.00012 2.93362 D13 2.82619 0.00210 0.00000 0.00062 0.00062 2.82681 D14 -0.00260 0.00038 0.00000 0.00047 0.00047 -0.00213 D15 -1.04015 -0.00060 0.00000 -0.00096 -0.00096 -1.04111 D16 1.89577 -0.00111 0.00000 -0.00130 -0.00130 1.89448 D17 0.48972 -0.00146 0.00000 0.00077 0.00077 0.49048 D18 2.67015 -0.00178 0.00000 0.00125 0.00125 2.67140 D19 -1.61452 -0.00132 0.00000 0.00105 0.00105 -1.61348 D20 -2.94802 0.00014 0.00000 0.00086 0.00086 -2.94716 D21 -0.76759 -0.00017 0.00000 0.00135 0.00135 -0.76625 D22 1.23092 0.00029 0.00000 0.00114 0.00114 1.23207 D23 0.01832 -0.00009 0.00000 -0.00118 -0.00118 0.01714 D24 2.20782 0.00005 0.00000 -0.00055 -0.00055 2.20727 D25 -2.06511 0.00029 0.00000 -0.00098 -0.00098 -2.06610 D26 -2.16976 -0.00018 0.00000 -0.00158 -0.00157 -2.17134 D27 0.01974 -0.00004 0.00000 -0.00094 -0.00094 0.01879 D28 2.02999 0.00021 0.00000 -0.00138 -0.00138 2.02861 D29 2.10389 -0.00037 0.00000 -0.00134 -0.00134 2.10255 D30 -1.98980 -0.00023 0.00000 -0.00071 -0.00071 -1.99051 D31 0.02045 0.00002 0.00000 -0.00114 -0.00114 0.01931 D32 -0.55890 -0.00088 0.00000 -0.00150 -0.00150 -0.56040 D33 1.65168 -0.00103 0.00000 -0.00123 -0.00123 1.65045 D34 -2.57939 -0.00100 0.00000 -0.00145 -0.00145 -2.58084 D35 -0.52234 0.00156 0.00000 0.00072 0.00072 -0.52162 D36 2.94677 -0.00017 0.00000 0.00083 0.00083 2.94760 D37 -2.70343 0.00201 0.00000 0.00005 0.00005 -2.70338 D38 0.76568 0.00027 0.00000 0.00016 0.00016 0.76584 D39 1.58068 0.00145 0.00000 0.00042 0.00042 1.58110 D40 -1.23340 -0.00029 0.00000 0.00053 0.00053 -1.23286 D41 -1.66443 0.00128 0.00000 -0.00090 -0.00090 -1.66534 D42 0.54648 0.00119 0.00000 -0.00044 -0.00043 0.54605 D43 2.56623 0.00123 0.00000 -0.00058 -0.00058 2.56565 D44 -1.02108 -0.00043 0.00000 -0.00024 -0.00024 -1.02133 D45 0.76706 0.00074 0.00000 0.00142 0.00142 0.76848 D46 1.02210 0.00050 0.00000 -0.00014 -0.00014 1.02196 D47 -0.77807 -0.00094 0.00000 0.00087 0.00087 -0.77720 D48 -0.56276 -0.00067 0.00000 0.00234 0.00235 -0.56041 D49 0.52965 0.00060 0.00000 0.00151 0.00151 0.53116 D50 2.70493 0.00274 0.00000 0.00068 0.00068 2.70560 D51 0.01297 -0.00006 0.00000 -0.00031 -0.00031 0.01266 D52 -0.04402 0.00014 0.00000 -0.00058 -0.00058 -0.04460 D53 -2.73598 -0.00266 0.00000 -0.00157 -0.00157 -2.73755 D54 0.05378 0.00055 0.00000 0.00095 0.00095 0.05473 D55 2.89921 0.00238 0.00000 0.00155 0.00156 2.90077 D56 -1.04444 -0.00063 0.00000 -0.00011 -0.00011 -1.04455 D57 2.49551 -0.00318 0.00000 -0.00125 -0.00125 2.49426 D58 1.10471 0.00059 0.00000 -0.00219 -0.00219 1.10252 D59 -2.49294 0.00335 0.00000 -0.00135 -0.00135 -2.49428 D60 -0.07431 -0.00045 0.00000 -0.00046 -0.00046 -0.07476 D61 -2.87494 -0.00251 0.00000 -0.00088 -0.00088 -2.87582 D62 1.94149 -0.00019 0.00000 -0.00094 -0.00094 1.94054 D63 -0.09700 -0.00081 0.00000 -0.00120 -0.00120 -0.09820 D64 -2.12268 -0.00024 0.00000 -0.00135 -0.00135 -2.12402 D65 -1.51162 -0.00042 0.00000 -0.00114 -0.00113 -1.51275 D66 -0.49193 0.00005 0.00000 -0.00075 -0.00075 -0.49268 D67 0.50176 0.00000 0.00000 -0.00089 -0.00089 0.50087 D68 1.52145 0.00047 0.00000 -0.00050 -0.00050 1.52094 D69 2.63747 -0.00021 0.00000 -0.00107 -0.00106 2.63641 D70 -2.62603 0.00026 0.00000 -0.00068 -0.00068 -2.62671 D71 0.10449 0.00077 0.00000 0.00103 0.00103 0.10552 D72 -1.93245 0.00022 0.00000 0.00072 0.00072 -1.93173 D73 2.13029 0.00024 0.00000 0.00119 0.00119 2.13149 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004224 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-4.723311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C9H12O2|GCF14|02-Mar-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-3.1091502043,0.5475082803,0.5521218668|C,-3.1 080453471,1.9835980432,0.5428442123|C,-2.0050110413,2.6325711003,0.072 5819065|C,-0.6262414184,2.0333374901,0.1870239414|C,-0.6280547573,0.49 17633142,0.2061186996|C,-2.0075604684,-0.1070131985,0.0811143954|H,-4. 0423697207,0.0268532497,0.7463608139|H,-4.0416213938,2.5071892436,0.72 9405608|H,-2.0303926309,3.7023039492,-0.1329642517|H,0.0382593545,2.40 64488915,-0.6145693288|H,0.0510247384,0.0975999439,-0.5725760093|H,-2. 0324609444,-1.1819132301,-0.0997183986|H,-0.2030850906,0.1385691429,1. 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R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 15:07:14 2017.