Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8840. 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 14-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_mi n.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 C 1 B7 4 A6 6 D5 0 H 8 B8 1 A7 4 D6 0 C 8 B9 1 A8 4 D7 0 H 10 B10 8 A9 1 D8 0 C 1 B11 8 A10 10 D9 0 C 12 B12 1 A11 8 D10 0 C 13 B13 12 A12 1 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 13 B17 12 A16 1 D15 0 H 14 B18 13 A17 12 D16 0 H 16 B19 15 A18 14 D17 0 H 17 B20 16 A19 15 D18 0 O 15 B21 14 A20 13 D19 0 O 12 B22 1 A21 8 D20 0 Variables: B1 1.10496 B2 1.10496 B3 1.51509 B4 1.07206 B5 1.35284 B6 1.0742 B7 1.51509 B8 1.07206 B9 1.35284 B10 1.0742 B11 2.84376 B12 1.49894 B13 1.33371 B14 1.49897 B15 1.49895 B16 1.33371 B17 1.09365 B18 1.09365 B19 1.09365 B20 1.09365 B21 1.20909 B22 1.20922 A1 107.07965 A2 111.82507 A3 121.59571 A4 109.55222 A5 128.16626 A6 102.54855 A7 121.59578 A8 109.55225 A9 128.16624 A10 51.85945 A11 67.42913 A12 121.89628 A13 121.89745 A14 116.20475 A15 121.89792 A16 114.88999 A17 123.21351 A18 114.88899 A19 123.21351 A20 121.89717 A21 125.59618 D1 -122.81908 D2 60.03899 D3 -119.9604 D4 179.99963 D5 0.00123 D6 179.99908 D7 -0.00129 D8 -179.99943 D9 -97.35427 D10 -161.79295 D11 -61.06917 D12 0. D13 0. D14 0. D15 118.93076 D16 180. D17 -180. D18 179.99947 D19 179.9996 D20 -47.82885 Add virtual bond connecting atoms C14 and H2 Dist= 3.21D+00. Add virtual bond connecting atoms H20 and H7 Dist= 2.92D+00. Add virtual bond connecting atoms H21 and H11 Dist= 3.10D+00. The following ModRedundant input section has been read: B 8 17 F B 4 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.105 estimate D2E/DX2 ! ! R2 R(1,3) 1.105 estimate D2E/DX2 ! ! R3 R(1,4) 1.5151 estimate D2E/DX2 ! ! R4 R(1,8) 1.5151 estimate D2E/DX2 ! ! R5 R(2,14) 1.696 estimate D2E/DX2 ! ! R6 R(4,5) 1.0721 estimate D2E/DX2 ! ! R7 R(4,6) 1.3528 estimate D2E/DX2 ! ! R8 R(4,16) 2.2 Frozen ! ! R9 R(6,7) 1.0742 estimate D2E/DX2 ! ! R10 R(6,10) 1.4754 estimate D2E/DX2 ! ! R11 R(7,20) 1.544 estimate D2E/DX2 ! ! R12 R(8,9) 1.0721 estimate D2E/DX2 ! ! R13 R(8,10) 1.3528 estimate D2E/DX2 ! ! R14 R(8,17) 2.2163 Frozen ! ! R15 R(10,11) 1.0742 estimate D2E/DX2 ! ! R16 R(11,21) 1.6413 estimate D2E/DX2 ! ! R17 R(12,13) 1.4989 estimate D2E/DX2 ! ! R18 R(12,17) 1.4989 estimate D2E/DX2 ! ! R19 R(12,23) 1.2092 estimate D2E/DX2 ! ! R20 R(13,14) 1.3337 estimate D2E/DX2 ! ! R21 R(13,18) 1.0937 estimate D2E/DX2 ! ! R22 R(14,15) 1.499 estimate D2E/DX2 ! ! R23 R(14,19) 1.0937 estimate D2E/DX2 ! ! R24 R(15,16) 1.4989 estimate D2E/DX2 ! ! R25 R(15,22) 1.2091 estimate D2E/DX2 ! ! R26 R(16,17) 1.3337 estimate D2E/DX2 ! ! R27 R(16,20) 1.0937 estimate D2E/DX2 ! ! R28 R(17,21) 1.0937 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.0796 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.8242 estimate D2E/DX2 ! ! A3 A(2,1,8) 111.8243 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.8251 estimate D2E/DX2 ! ! A5 A(3,1,8) 111.8251 estimate D2E/DX2 ! ! A6 A(4,1,8) 102.5486 estimate D2E/DX2 ! ! A7 A(1,2,14) 130.6242 estimate D2E/DX2 ! ! A8 A(1,4,5) 121.5957 estimate D2E/DX2 ! ! A9 A(1,4,6) 109.5522 estimate D2E/DX2 ! ! A10 A(5,4,6) 128.8521 estimate D2E/DX2 ! ! A11 A(4,6,7) 128.1663 estimate D2E/DX2 ! ! A12 A(4,6,10) 109.1735 estimate D2E/DX2 ! ! A13 A(7,6,10) 122.6602 estimate D2E/DX2 ! ! A14 A(6,7,20) 81.4304 estimate D2E/DX2 ! ! A15 A(1,8,9) 121.5958 estimate D2E/DX2 ! ! A16 A(1,8,10) 109.5523 estimate D2E/DX2 ! ! A17 A(9,8,10) 128.852 estimate D2E/DX2 ! ! A18 A(6,10,8) 109.1735 estimate D2E/DX2 ! ! A19 A(6,10,11) 122.6603 estimate D2E/DX2 ! ! A20 A(8,10,11) 128.1662 estimate D2E/DX2 ! ! A21 A(10,11,21) 86.2707 estimate D2E/DX2 ! ! A22 A(13,12,17) 116.2069 estimate D2E/DX2 ! ! A23 A(13,12,23) 121.8964 estimate D2E/DX2 ! ! A24 A(17,12,23) 121.8967 estimate D2E/DX2 ! ! A25 A(12,13,14) 121.8963 estimate D2E/DX2 ! ! A26 A(12,13,18) 114.89 estimate D2E/DX2 ! ! A27 A(14,13,18) 123.2137 estimate D2E/DX2 ! ! A28 A(2,14,13) 72.9128 estimate D2E/DX2 ! ! A29 A(2,14,15) 94.6048 estimate D2E/DX2 ! ! A30 A(2,14,19) 103.5816 estimate D2E/DX2 ! ! A31 A(13,14,15) 121.8974 estimate D2E/DX2 ! ! A32 A(13,14,19) 123.2135 estimate D2E/DX2 ! ! A33 A(15,14,19) 114.889 estimate D2E/DX2 ! ! A34 A(14,15,16) 116.2047 estimate D2E/DX2 ! ! A35 A(14,15,22) 121.8972 estimate D2E/DX2 ! ! A36 A(16,15,22) 121.8981 estimate D2E/DX2 ! ! A37 A(15,16,17) 121.8979 estimate D2E/DX2 ! ! A38 A(15,16,20) 114.889 estimate D2E/DX2 ! ! A39 A(17,16,20) 123.2131 estimate D2E/DX2 ! ! A40 A(12,17,16) 121.8967 estimate D2E/DX2 ! ! A41 A(12,17,21) 114.8898 estimate D2E/DX2 ! ! A42 A(16,17,21) 123.2135 estimate D2E/DX2 ! ! A43 A(7,20,16) 112.6742 estimate D2E/DX2 ! ! A44 A(11,21,17) 104.9887 estimate D2E/DX2 ! ! D1 D(3,1,2,14) -153.7193 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -30.8997 estimate D2E/DX2 ! ! D3 D(8,1,2,14) 83.461 estimate D2E/DX2 ! ! D4 D(2,1,4,5) -60.0391 estimate D2E/DX2 ! ! D5 D(2,1,4,6) 119.9615 estimate D2E/DX2 ! ! D6 D(3,1,4,5) 60.039 estimate D2E/DX2 ! ! D7 D(3,1,4,6) -119.9604 estimate D2E/DX2 ! ! D8 D(8,1,4,5) -179.9994 estimate D2E/DX2 ! ! D9 D(8,1,4,6) 0.0012 estimate D2E/DX2 ! ! D10 D(2,1,8,9) 60.0389 estimate D2E/DX2 ! ! D11 D(2,1,8,10) -119.9615 estimate D2E/DX2 ! ! D12 D(3,1,8,9) -60.0393 estimate D2E/DX2 ! ! D13 D(3,1,8,10) 119.9603 estimate D2E/DX2 ! ! D14 D(4,1,8,9) 179.9991 estimate D2E/DX2 ! ! D15 D(4,1,8,10) -0.0013 estimate D2E/DX2 ! ! D16 D(1,2,14,13) -107.3632 estimate D2E/DX2 ! ! D17 D(1,2,14,15) 14.631 estimate D2E/DX2 ! ! D18 D(1,2,14,19) 131.6206 estimate D2E/DX2 ! ! D19 D(1,4,6,7) 179.9996 estimate D2E/DX2 ! ! D20 D(1,4,6,10) -0.0008 estimate D2E/DX2 ! ! D21 D(5,4,6,7) 0.0003 estimate D2E/DX2 ! ! D22 D(5,4,6,10) 179.9999 estimate D2E/DX2 ! ! D23 D(4,6,7,20) 90.5774 estimate D2E/DX2 ! ! D24 D(10,6,7,20) -89.4221 estimate D2E/DX2 ! ! D25 D(4,6,10,8) -0.0001 estimate D2E/DX2 ! ! D26 D(4,6,10,11) -179.9998 estimate D2E/DX2 ! ! D27 D(7,6,10,8) 179.9995 estimate D2E/DX2 ! ! D28 D(7,6,10,11) -0.0001 estimate D2E/DX2 ! ! D29 D(6,7,20,16) 1.8337 estimate D2E/DX2 ! ! D30 D(1,8,10,6) 0.0009 estimate D2E/DX2 ! ! D31 D(1,8,10,11) -179.9994 estimate D2E/DX2 ! ! D32 D(9,8,10,6) -179.9995 estimate D2E/DX2 ! ! D33 D(9,8,10,11) 0.0002 estimate D2E/DX2 ! ! D34 D(6,10,11,21) 93.7096 estimate D2E/DX2 ! ! D35 D(8,10,11,21) -86.2901 estimate D2E/DX2 ! ! D36 D(10,11,21,17) -1.8339 estimate D2E/DX2 ! ! D37 D(17,12,13,14) 0.0 estimate D2E/DX2 ! ! D38 D(17,12,13,18) 179.9999 estimate D2E/DX2 ! ! D39 D(23,12,13,14) 179.9992 estimate D2E/DX2 ! ! D40 D(23,12,13,18) -0.0009 estimate D2E/DX2 ! ! D41 D(13,12,17,16) 0.0 estimate D2E/DX2 ! ! D42 D(13,12,17,21) -179.9995 estimate D2E/DX2 ! ! D43 D(23,12,17,16) -179.9992 estimate D2E/DX2 ! ! D44 D(23,12,17,21) 0.0013 estimate D2E/DX2 ! ! D45 D(12,13,14,2) 84.6989 estimate D2E/DX2 ! ! D46 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D47 D(12,13,14,19) 180.0 estimate D2E/DX2 ! ! D48 D(18,13,14,2) -95.301 estimate D2E/DX2 ! ! D49 D(18,13,14,15) -179.9999 estimate D2E/DX2 ! ! D50 D(18,13,14,19) 0.0001 estimate D2E/DX2 ! ! D51 D(2,14,15,16) -72.7177 estimate D2E/DX2 ! ! D52 D(2,14,15,22) 107.2819 estimate D2E/DX2 ! ! D53 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D54 D(13,14,15,22) 179.9996 estimate D2E/DX2 ! ! D55 D(19,14,15,16) 180.0 estimate D2E/DX2 ! ! D56 D(19,14,15,22) -0.0004 estimate D2E/DX2 ! ! D57 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D58 D(14,15,16,20) 180.0 estimate D2E/DX2 ! ! D59 D(22,15,16,17) -179.9996 estimate D2E/DX2 ! ! D60 D(22,15,16,20) 0.0004 estimate D2E/DX2 ! ! D61 D(15,16,17,12) 0.0 estimate D2E/DX2 ! ! D62 D(15,16,17,21) 179.9995 estimate D2E/DX2 ! ! D63 D(20,16,17,12) 180.0 estimate D2E/DX2 ! ! D64 D(20,16,17,21) -0.0005 estimate D2E/DX2 ! ! D65 D(15,16,20,7) -96.113 estimate D2E/DX2 ! ! D66 D(17,16,20,7) 83.887 estimate D2E/DX2 ! ! D67 D(12,17,21,11) 104.4654 estimate D2E/DX2 ! ! D68 D(16,17,21,11) -75.5341 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.104958 3 1 0 1.056227 0.000000 -0.324527 4 6 0 -0.762317 -1.181995 -0.563249 5 1 0 -0.471972 -2.191440 -0.348710 6 6 0 -1.790001 -0.737684 -1.322603 7 1 0 -2.517348 -1.317385 -1.860030 8 6 0 -0.762317 1.181993 -0.563250 9 1 0 -0.471976 2.191440 -0.348710 10 6 0 -1.790002 0.737681 -1.322606 11 1 0 -2.517346 1.317381 -1.860035 12 6 0 -2.022255 1.549240 1.263853 13 6 0 -1.204165 0.762387 2.242844 14 6 0 -1.154221 -0.569968 2.209236 15 6 0 -1.912994 -1.365570 1.190326 16 6 0 -2.731075 -0.578681 0.211350 17 6 0 -2.781020 0.753666 0.244956 18 1 0 -0.659729 1.363970 2.976164 19 1 0 -0.564920 -1.165283 2.912367 20 1 0 -3.275514 -1.180257 -0.521976 21 1 0 -3.370317 1.348982 -0.458183 22 8 0 -1.867708 -2.573426 1.159859 23 8 0 -2.067550 2.757231 1.294332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104958 0.000000 3 H 1.104958 1.777370 0.000000 4 C 1.515087 2.182007 2.182017 0.000000 5 H 2.268649 2.671763 2.671776 1.072058 0.000000 6 C 2.344688 3.105050 3.105052 1.352837 2.190680 7 H 3.395918 4.106544 4.106545 2.186346 2.689168 8 C 1.515086 2.182007 2.182017 2.363988 3.392695 9 H 2.268649 2.671763 2.671778 3.392696 4.382880 10 C 2.344689 3.105052 3.105052 2.306060 3.356401 11 H 3.395917 4.106545 4.106543 3.317931 4.333531 12 C 2.843762 2.552432 3.794752 3.519288 4.358489 13 C 2.657366 1.823741 3.504568 3.442384 3.997168 14 C 2.556914 1.696030 3.410410 2.866153 3.104468 15 C 2.634617 2.351939 3.602199 2.105418 2.264341 16 C 2.799698 2.931242 3.868551 2.200000 2.831644 17 C 2.891727 3.006940 3.951808 2.911209 3.789168 18 H 3.339643 2.407711 3.962257 4.361182 4.871446 19 H 3.187303 2.223453 3.803088 3.481257 3.419979 20 H 3.520576 3.843035 4.493993 2.513537 2.985358 21 H 3.659060 3.952492 4.629460 3.635732 4.576787 22 O 3.384690 3.180231 4.168371 2.475292 2.090400 23 O 3.681356 3.451514 4.470012 4.546618 5.452963 6 7 8 9 10 6 C 0.000000 7 H 1.074204 0.000000 8 C 2.306060 3.317931 0.000000 9 H 3.356401 4.333531 1.072058 0.000000 10 C 1.475364 2.245251 1.352838 2.190681 0.000000 11 H 2.245252 2.634767 2.186346 2.689167 1.074203 12 C 3.460306 4.268642 2.249582 2.327261 2.720724 13 C 3.912267 4.783668 2.871491 3.048679 3.613343 14 C 3.592525 4.356107 3.302973 3.825430 3.819432 15 C 2.593103 3.110023 3.299874 4.134911 3.279271 16 C 1.806631 2.209520 2.752451 3.618116 2.229674 17 C 2.379808 2.964750 2.216263 2.784118 1.854622 18 H 4.916693 5.833455 3.545574 3.431435 4.488784 19 H 4.429293 5.158574 4.198641 4.680902 4.801780 20 H 1.744598 1.544023 3.449361 4.388415 2.554651 21 H 2.756591 3.130854 2.615451 3.020281 1.902186 22 O 3.088464 3.334576 4.277168 5.189200 4.139094 23 O 4.374907 5.172506 2.763262 2.359144 3.317224 11 12 13 14 15 11 H 0.000000 12 C 3.171364 0.000000 13 C 4.343510 1.498944 0.000000 14 C 4.688194 2.477554 1.333713 0.000000 15 C 4.107089 2.917784 2.477586 1.498965 0.000000 16 C 2.816269 2.477546 2.873479 2.545209 1.498948 17 C 2.195060 1.498937 2.545212 2.873478 2.477571 18 H 5.180901 2.196090 1.093651 2.138415 3.494322 19 H 5.722885 3.494290 2.138412 1.093650 2.196097 20 H 2.933159 3.494281 3.963406 3.511674 2.196083 21 H 1.641264 2.196083 3.511674 3.963403 3.494305 22 O 4.967914 4.126873 3.569425 2.371519 1.209088 23 O 3.496500 1.209224 2.371605 3.569519 4.127008 16 17 18 19 20 16 C 0.000000 17 C 1.333706 0.000000 18 H 3.963403 3.511673 0.000000 19 H 3.511669 3.963401 2.531834 0.000000 20 H 1.093652 2.138403 5.054939 4.375187 0.000000 21 H 2.138408 1.093652 4.375186 5.054937 2.531819 22 O 2.371514 3.569416 4.501252 2.598347 2.598347 23 O 3.569513 2.371603 2.598402 4.501339 4.501329 21 22 23 21 H 0.000000 22 O 4.501241 0.000000 23 O 2.598398 5.336096 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.205731 -0.353585 1.599391 2 1 0 -0.063329 0.740593 1.540831 3 1 0 -0.308170 -0.610726 2.669119 4 6 0 -1.404745 -0.809486 0.793161 5 1 0 -2.393109 -0.452820 1.005844 6 6 0 -1.003762 -1.679626 -0.161950 7 1 0 -1.605186 -2.183348 -0.895754 8 6 0 0.935600 -1.105891 0.946027 9 1 0 1.945938 -1.002358 1.289257 10 6 0 0.456846 -1.864614 -0.066546 11 1 0 1.003229 -2.513708 -0.725375 12 6 0 1.606950 0.580733 -0.382584 13 6 0 0.907184 1.698572 0.329877 14 6 0 -0.419042 1.835382 0.295270 15 6 0 -1.294456 0.880035 -0.458294 16 6 0 -0.594654 -0.237793 -1.170743 17 6 0 0.731566 -0.374605 -1.136138 18 1 0 1.566014 2.382412 0.872443 19 1 0 -0.951607 2.642126 0.806748 20 1 0 -1.253477 -0.921640 -1.713312 21 1 0 1.264129 -1.181356 -1.647611 22 8 0 -2.496757 1.004062 -0.489657 23 8 0 2.809386 0.456699 -0.351221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4337329 1.0472323 0.8317108 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.4067549568 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.261115868163 A.U. after 22 cycles NFock= 21 Conv=0.56D-08 -V/T= 1.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.26491 -1.19078 -1.17217 -1.08775 -1.02196 Alpha occ. eigenvalues -- -0.99594 -0.90425 -0.88114 -0.81332 -0.80756 Alpha occ. eigenvalues -- -0.73004 -0.72434 -0.70027 -0.63574 -0.63362 Alpha occ. eigenvalues -- -0.61832 -0.61235 -0.56142 -0.56070 -0.53969 Alpha occ. eigenvalues -- -0.52880 -0.52474 -0.51353 -0.50652 -0.50118 Alpha occ. eigenvalues -- -0.48318 -0.47665 -0.47460 -0.40110 -0.39866 Alpha occ. eigenvalues -- -0.37712 -0.37052 -0.30936 Alpha virt. eigenvalues -- -0.05115 -0.02621 -0.01407 0.03120 0.03830 Alpha virt. eigenvalues -- 0.07918 0.08481 0.09968 0.10849 0.11024 Alpha virt. eigenvalues -- 0.12849 0.13011 0.13281 0.14073 0.15922 Alpha virt. eigenvalues -- 0.16967 0.17210 0.17823 0.17871 0.18575 Alpha virt. eigenvalues -- 0.19005 0.19116 0.19231 0.19692 0.20050 Alpha virt. eigenvalues -- 0.20524 0.20623 0.21141 0.21488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.335254 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.797501 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.833069 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.177868 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.815873 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.086859 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842359 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.187256 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.825600 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.072606 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842601 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.440515 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.248868 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.234809 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.434384 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.310900 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.308445 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815246 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.815439 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.791624 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.803286 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.497624 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.482012 Mulliken charges: 1 1 C -0.335254 2 H 0.202499 3 H 0.166931 4 C -0.177868 5 H 0.184127 6 C -0.086859 7 H 0.157641 8 C -0.187256 9 H 0.174400 10 C -0.072606 11 H 0.157399 12 C 0.559485 13 C -0.248868 14 C -0.234809 15 C 0.565616 16 C -0.310900 17 C -0.308445 18 H 0.184754 19 H 0.184561 20 H 0.208376 21 H 0.196714 22 O -0.497624 23 O -0.482012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034176 4 C 0.006258 6 C 0.070782 8 C -0.012857 10 C 0.084793 12 C 0.559485 13 C -0.064114 14 C -0.050248 15 C 0.565616 16 C -0.102524 17 C -0.111731 22 O -0.497624 23 O -0.482012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3689 Y= -1.3062 Z= 1.0958 Tot= 1.7445 N-N= 4.594067549568D+02 E-N=-8.315887010514D+02 KE=-4.205806936889D+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 0.030091110 0.002534115 -0.038819340 2 1 0.042907408 0.002311615 -0.022658780 3 1 0.000659557 -0.000118428 -0.000659616 4 6 0.059575754 -0.005920685 -0.023744428 5 1 0.009783919 -0.006848593 -0.009278401 6 6 0.039087740 -0.014181811 -0.081706581 7 1 0.004476209 -0.007083657 -0.022403516 8 6 0.051583234 0.008313446 -0.017940762 9 1 0.005393327 0.004549797 -0.004501765 10 6 0.039102047 0.023154444 -0.075581969 11 1 0.003651147 0.004802543 -0.019813058 12 6 -0.019863012 0.000258567 0.016247951 13 6 -0.020877423 0.017531832 0.029723830 14 6 -0.024046558 -0.015645149 0.036208107 15 6 -0.030704001 -0.000641782 0.028691856 16 6 -0.060211853 -0.040635625 0.083506260 17 6 -0.050695409 0.042181668 0.067977482 18 1 -0.000774873 0.000478739 0.000921256 19 1 -0.000860164 -0.000934105 0.001816762 20 1 -0.042948995 -0.014899351 0.019154017 21 1 -0.027084429 0.009608300 0.014592458 22 8 -0.006499124 -0.017770674 0.012986210 23 8 -0.001745612 0.008954795 0.005282026 ------------------------------------------------------------------- Cartesian Forces: Max 0.083506260 RMS 0.029729390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114684740 RMS 0.023841998 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 --- 0.00501 0.00780 0.00780 0.01019 0.01203 Eigenvalues --- 0.01244 0.01485 0.01621 0.01748 0.01939 Eigenvalues --- 0.02247 0.02693 0.02925 0.03146 0.03448 Eigenvalues --- 0.04241 0.04662 0.04946 0.05922 0.06327 Eigenvalues --- 0.06414 0.08080 0.09468 0.10652 0.11550 Eigenvalues --- 0.12288 0.15697 0.15906 0.16000 0.16000 Eigenvalues --- 0.16000 0.17850 0.18555 0.20312 0.22193 Eigenvalues --- 0.22586 0.25000 0.25000 0.27572 0.27889 Eigenvalues --- 0.29056 0.30003 0.31068 0.31498 0.31734 Eigenvalues --- 0.32147 0.32438 0.33140 0.34065 0.34394 Eigenvalues --- 0.34394 0.35626 0.35810 0.36971 0.36971 Eigenvalues --- 0.42446 0.50297 0.51950 0.57343 1.00322 Eigenvalues --- 1.003861000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.85587896D-01 EMin= 5.00819225D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.06381836 RMS(Int)= 0.00145302 Iteration 2 RMS(Cart)= 0.00159379 RMS(Int)= 0.00059511 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00059511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059511 Iteration 1 RMS(Cart)= 0.00018727 RMS(Int)= 0.00012215 Iteration 2 RMS(Cart)= 0.00006087 RMS(Int)= 0.00013467 Iteration 3 RMS(Cart)= 0.00002234 RMS(Int)= 0.00014389 Iteration 4 RMS(Cart)= 0.00000910 RMS(Int)= 0.00014777 Iteration 5 RMS(Cart)= 0.00000392 RMS(Int)= 0.00014934 Iteration 6 RMS(Cart)= 0.00000173 RMS(Int)= 0.00014999 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00015026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08807 0.07651 0.00000 0.06288 0.06173 2.14980 R2 2.08807 0.00082 0.00000 0.00074 0.00074 2.08881 R3 2.86310 0.00175 0.00000 0.00533 0.00510 2.86820 R4 2.86310 0.01258 0.00000 0.01579 0.01580 2.87890 R5 3.20503 0.11468 0.00000 0.16327 0.16169 3.36672 R6 2.02590 0.00724 0.00000 0.00603 0.00603 2.03193 R7 2.55649 -0.00048 0.00000 -0.00875 -0.00989 2.54660 R8 4.15740 0.08917 0.00000 0.00000 0.00000 4.15740 R9 2.02995 -0.00378 0.00000 -0.01075 -0.01154 2.01841 R10 2.78803 0.02560 0.00000 0.01269 0.01256 2.80060 R11 2.91778 0.08884 0.00000 0.13692 0.13530 3.05308 R12 2.02590 0.00484 0.00000 0.00404 0.00404 2.02993 R13 2.55649 0.00063 0.00000 -0.00546 -0.00585 2.55065 R14 4.18813 0.08940 0.00000 0.00000 0.00000 4.18813 R15 2.02995 -0.00400 0.00000 -0.01331 -0.01377 2.01618 R16 3.10154 0.07229 0.00000 0.10506 0.10483 3.20637 R17 2.83259 -0.00211 0.00000 -0.00790 -0.00785 2.82475 R18 2.83258 0.00262 0.00000 -0.00064 -0.00033 2.83225 R19 2.28510 0.00914 0.00000 0.00356 0.00356 2.28866 R20 2.52035 0.02322 0.00000 0.01206 0.01184 2.53219 R21 2.06670 0.00050 0.00000 0.00043 0.00043 2.06713 R22 2.83263 0.00357 0.00000 -0.00221 -0.00211 2.83052 R23 2.06670 0.00121 0.00000 0.00106 0.00106 2.06776 R24 2.83260 0.00189 0.00000 -0.00323 -0.00369 2.82891 R25 2.28485 0.01718 0.00000 0.00668 0.00668 2.29153 R26 2.52034 0.06959 0.00000 0.05085 0.05121 2.57155 R27 2.06670 0.05269 0.00000 0.04954 0.04981 2.11651 R28 2.06670 0.03786 0.00000 0.03973 0.04012 2.10682 A1 1.86889 0.00612 0.00000 -0.01046 -0.01097 1.85792 A2 1.95170 0.00839 0.00000 0.02053 0.02068 1.97239 A3 1.95170 -0.01133 0.00000 -0.00114 -0.00060 1.95111 A4 1.95172 -0.00117 0.00000 0.00558 0.00600 1.95772 A5 1.95172 0.00530 0.00000 0.01112 0.01110 1.96282 A6 1.78981 -0.00783 0.00000 -0.02479 -0.02523 1.76458 A7 2.27982 0.02947 0.00000 0.04245 0.04196 2.32179 A8 2.12225 -0.00531 0.00000 -0.01096 -0.01126 2.11098 A9 1.91205 0.01081 0.00000 0.02217 0.02273 1.93477 A10 2.24889 -0.00549 0.00000 -0.01121 -0.01150 2.23740 A11 2.23692 -0.00694 0.00000 -0.01553 -0.01689 2.22003 A12 1.90544 -0.00468 0.00000 -0.00772 -0.00785 1.89759 A13 2.14082 0.01162 0.00000 0.02325 0.02365 2.16448 A14 1.42123 0.01675 0.00000 -0.00835 -0.00923 1.41200 A15 2.12225 -0.00445 0.00000 -0.00880 -0.00889 2.11335 A16 1.91205 0.00883 0.00000 0.01750 0.01764 1.92969 A17 2.24889 -0.00438 0.00000 -0.00871 -0.00881 2.24009 A18 1.90544 -0.00712 0.00000 -0.00716 -0.00742 1.89801 A19 2.14083 0.00770 0.00000 0.01438 0.01407 2.15489 A20 2.23692 -0.00057 0.00000 -0.00722 -0.00769 2.22923 A21 1.50571 0.00878 0.00000 -0.02423 -0.02489 1.48081 A22 2.02819 -0.00969 0.00000 -0.01489 -0.01507 2.01312 A23 2.12749 0.00131 0.00000 0.00369 0.00366 2.13116 A24 2.12750 0.00838 0.00000 0.01120 0.01116 2.13866 A25 2.12749 0.00305 0.00000 -0.00048 -0.00119 2.12631 A26 2.00521 -0.00184 0.00000 -0.00019 0.00013 2.00534 A27 2.15049 -0.00120 0.00000 0.00067 0.00099 2.15148 A28 1.27257 0.02700 0.00000 0.03423 0.03370 1.30627 A29 1.65117 -0.01775 0.00000 -0.03721 -0.03708 1.61409 A30 1.80784 0.00651 0.00000 0.02541 0.02621 1.83405 A31 2.12751 0.01767 0.00000 0.02677 0.02698 2.15449 A32 2.15048 -0.00726 0.00000 -0.01242 -0.01255 2.13794 A33 2.00519 -0.01041 0.00000 -0.01435 -0.01463 1.99057 A34 2.02816 -0.01180 0.00000 -0.02019 -0.02047 2.00769 A35 2.12751 -0.00108 0.00000 0.00268 0.00273 2.13023 A36 2.12752 0.01287 0.00000 0.01751 0.01747 2.14500 A37 2.12752 -0.00629 0.00000 -0.00448 -0.00497 2.12255 A38 2.00519 0.02614 0.00000 0.03706 0.03780 2.04299 A39 2.15047 -0.01985 0.00000 -0.03258 -0.03304 2.11743 A40 2.12750 0.00705 0.00000 0.01327 0.01302 2.14052 A41 2.00520 0.00668 0.00000 0.00321 0.00292 2.00812 A42 2.15048 -0.01373 0.00000 -0.01647 -0.01649 2.13399 A43 1.96654 0.02310 0.00000 0.04635 0.04871 2.01525 A44 1.83240 0.03721 0.00000 0.06872 0.06961 1.90201 D1 -2.68291 -0.00921 0.00000 -0.01332 -0.01269 -2.69560 D2 -0.53930 -0.00130 0.00000 -0.00063 0.00028 -0.53902 D3 1.45667 -0.01287 0.00000 -0.01941 -0.01874 1.43793 D4 -1.04788 -0.01108 0.00000 -0.00039 -0.00053 -1.04841 D5 2.09372 -0.02012 0.00000 0.00659 0.00737 2.10109 D6 1.04788 0.00179 0.00000 0.00435 0.00420 1.05208 D7 -2.09370 -0.00725 0.00000 0.01132 0.01211 -2.08160 D8 -3.14158 0.00286 0.00000 0.00558 0.00532 -3.13626 D9 0.00002 -0.00618 0.00000 0.01256 0.01322 0.01324 D10 1.04788 -0.00052 0.00000 -0.01420 -0.01442 1.03346 D11 -2.09372 0.00566 0.00000 -0.02445 -0.02504 -2.11876 D12 -1.04788 -0.00418 0.00000 -0.00773 -0.00763 -1.05552 D13 2.09370 0.00200 0.00000 -0.01798 -0.01826 2.07545 D14 3.14158 -0.00075 0.00000 -0.00512 -0.00511 3.13647 D15 -0.00002 0.00542 0.00000 -0.01536 -0.01573 -0.01575 D16 -1.87384 -0.00241 0.00000 -0.00334 -0.00169 -1.87553 D17 0.25536 0.01907 0.00000 0.03308 0.03402 0.28938 D18 2.29721 0.00398 0.00000 0.01181 0.01207 2.30928 D19 3.14159 0.03007 0.00000 0.04390 0.04225 -3.09934 D20 -0.00001 0.00478 0.00000 -0.00575 -0.00659 -0.00660 D21 0.00001 0.02018 0.00000 0.05153 0.05088 0.05088 D22 3.14159 -0.00511 0.00000 0.00188 0.00203 -3.13956 D23 1.58087 -0.02723 0.00000 -0.07055 -0.07150 1.50938 D24 -1.56071 0.00114 0.00000 -0.01485 -0.01568 -1.57639 D25 0.00000 -0.00121 0.00000 -0.00449 -0.00399 -0.00399 D26 -3.14159 0.02071 0.00000 0.04103 0.04173 -3.09986 D27 3.14158 -0.02482 0.00000 -0.05086 -0.05093 3.09066 D28 0.00000 -0.00291 0.00000 -0.00534 -0.00521 -0.00521 D29 0.03200 -0.02276 0.00000 -0.04096 -0.04011 -0.00811 D30 0.00002 -0.00290 0.00000 0.01275 0.01283 0.01285 D31 -3.14158 -0.02637 0.00000 -0.03600 -0.03539 3.10621 D32 -3.14158 0.00386 0.00000 0.00154 0.00123 -3.14035 D33 0.00000 -0.01961 0.00000 -0.04720 -0.04699 -0.04699 D34 1.63554 -0.00676 0.00000 -0.00293 -0.00221 1.63333 D35 -1.50605 0.01956 0.00000 0.05176 0.05253 -1.45351 D36 -0.03201 0.01854 0.00000 0.03097 0.03136 -0.00065 D37 0.00000 -0.01062 0.00000 -0.02565 -0.02574 -0.02574 D38 3.14159 -0.01638 0.00000 -0.03691 -0.03690 3.10469 D39 3.14158 0.00448 0.00000 -0.00173 -0.00212 3.13946 D40 -0.00002 -0.00128 0.00000 -0.01299 -0.01328 -0.01330 D41 0.00000 0.02141 0.00000 0.04350 0.04331 0.04331 D42 -3.14158 0.02023 0.00000 0.00929 0.00841 -3.13318 D43 -3.14158 0.00630 0.00000 0.01958 0.01958 -3.12200 D44 0.00002 0.00512 0.00000 -0.01464 -0.01532 -0.01530 D45 1.47828 -0.02483 0.00000 -0.05709 -0.05678 1.42150 D46 0.00000 -0.01410 0.00000 -0.02375 -0.02380 -0.02380 D47 3.14159 0.00191 0.00000 -0.00146 -0.00165 3.13994 D48 -1.66332 -0.01858 0.00000 -0.04488 -0.04467 -1.70799 D49 -3.14159 -0.00786 0.00000 -0.01153 -0.01169 3.12990 D50 0.00000 0.00815 0.00000 0.01076 0.01046 0.01046 D51 -1.26916 0.00935 0.00000 0.04131 0.04275 -1.22642 D52 1.87242 -0.00359 0.00000 0.01677 0.01864 1.89106 D53 0.00000 0.02823 0.00000 0.05556 0.05536 0.05536 D54 3.14159 0.01529 0.00000 0.03102 0.03125 -3.11035 D55 3.14159 0.01346 0.00000 0.03500 0.03490 -3.10669 D56 -0.00001 0.00053 0.00000 0.01046 0.01079 0.01079 D57 0.00000 -0.01744 0.00000 -0.03770 -0.03707 -0.03707 D58 -3.14159 -0.02322 0.00000 -0.01780 -0.01562 3.12597 D59 -3.14159 -0.00451 0.00000 -0.01316 -0.01274 3.12886 D60 0.00001 -0.01029 0.00000 0.00674 0.00872 0.00872 D61 0.00000 -0.00690 0.00000 -0.01101 -0.01095 -0.01095 D62 3.14158 -0.00561 0.00000 0.02609 0.02644 -3.11516 D63 3.14159 -0.00063 0.00000 -0.03258 -0.03332 3.10827 D64 -0.00001 0.00065 0.00000 0.00451 0.00407 0.00406 D65 -1.67749 -0.01834 0.00000 -0.05952 -0.06008 -1.73757 D66 1.46410 -0.02420 0.00000 -0.03933 -0.03869 1.42542 D67 1.82327 0.01181 0.00000 0.04144 0.04132 1.86459 D68 -1.31832 0.01061 0.00000 0.00672 0.00657 -1.31175 Item Value Threshold Converged? Maximum Force 0.091971 0.000450 NO RMS Force 0.020414 0.000300 NO Maximum Displacement 0.245734 0.001800 NO RMS Displacement 0.064230 0.001200 NO Predicted change in Energy=-7.896065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002589 -0.009983 -0.066010 2 1 0 0.001023 -0.006928 1.071609 3 1 0 1.063108 -0.015042 -0.377571 4 6 0 -0.773575 -1.172606 -0.657232 5 1 0 -0.492814 -2.188994 -0.446771 6 6 0 -1.782466 -0.730557 -1.433607 7 1 0 -2.510526 -1.321609 -1.944899 8 6 0 -0.765789 1.175708 -0.635771 9 1 0 -0.477910 2.184948 -0.406747 10 6 0 -1.776503 0.751409 -1.423320 11 1 0 -2.500977 1.346228 -1.932869 12 6 0 -2.035571 1.562918 1.340118 13 6 0 -1.234827 0.777378 2.328117 14 6 0 -1.177853 -0.560761 2.287168 15 6 0 -1.921246 -1.388338 1.284157 16 6 0 -2.689934 -0.607784 0.263936 17 6 0 -2.733969 0.752041 0.290831 18 1 0 -0.699070 1.378453 3.068553 19 1 0 -0.594118 -1.146476 3.003750 20 1 0 -3.246185 -1.193064 -0.512242 21 1 0 -3.322897 1.343245 -0.448496 22 8 0 -1.876650 -2.600130 1.289895 23 8 0 -2.092360 2.772225 1.373768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.137623 0.000000 3 H 1.105348 1.796722 0.000000 4 C 1.517784 2.224342 2.188965 0.000000 5 H 2.266825 2.703843 2.674275 1.075251 0.000000 6 C 2.361350 3.159205 3.118407 1.347601 2.182679 7 H 3.400932 4.139515 4.115154 2.167323 2.658553 8 C 1.523448 2.213995 2.197593 2.348425 3.381044 9 H 2.272598 2.686863 2.686177 3.379842 4.374151 10 C 2.363721 3.155843 3.121607 2.300998 3.353726 11 H 3.404749 4.137381 4.120037 3.309939 4.328857 12 C 2.933481 2.585388 3.878430 3.614572 4.432823 13 C 2.807664 1.929061 3.637194 3.595483 4.129159 14 C 2.689655 1.781590 3.524279 3.034351 3.254973 15 C 2.724694 2.376677 3.681528 2.265542 2.382768 16 C 2.777753 2.873085 3.853336 2.200002 2.798691 17 C 2.862999 2.943778 3.931026 2.906241 3.770480 18 H 3.499366 2.529268 4.113741 4.516074 5.012657 19 H 3.327326 2.320761 3.931904 3.665470 3.605995 20 H 3.486164 3.802613 4.469438 2.476942 2.928689 21 H 3.610592 3.896425 4.592059 3.587774 4.526156 22 O 3.475468 3.209050 4.255032 2.654412 2.258328 23 O 3.768614 3.492455 4.559937 4.628806 5.521468 6 7 8 9 10 6 C 0.000000 7 H 1.068098 0.000000 8 C 2.303046 3.315798 0.000000 9 H 3.355068 4.335134 1.074194 0.000000 10 C 1.482013 2.260141 1.349743 2.185132 0.000000 11 H 2.253565 2.667882 2.173112 2.669326 1.066917 12 C 3.607997 4.397433 2.380423 2.421728 2.891757 13 C 4.089540 4.928673 3.027093 3.167595 3.790431 14 C 3.773401 4.501700 3.424718 3.909734 3.980942 15 C 2.799675 3.283063 3.405222 4.208414 3.453969 16 C 1.928788 2.328236 2.773563 3.625220 2.351296 17 C 2.465185 3.057522 2.216262 2.762180 1.963430 18 H 5.088331 5.975484 3.710468 3.574501 4.661649 19 H 4.612515 5.309653 4.320662 4.769002 4.959733 20 H 1.790335 1.615618 3.432011 4.368689 2.602115 21 H 2.764782 3.162375 2.569424 2.967180 1.921428 22 O 3.304790 3.535577 4.381684 5.266122 4.313279 23 O 4.499652 5.286577 2.889101 2.474182 3.465136 11 12 13 14 15 11 H 0.000000 12 C 3.313005 0.000000 13 C 4.481375 1.494793 0.000000 14 C 4.816220 2.478426 1.339977 0.000000 15 C 4.261830 2.954000 2.500270 1.497848 0.000000 16 C 2.946153 2.509643 2.880426 2.526276 1.496996 17 C 2.313479 1.498761 2.529545 2.851369 2.495683 18 H 5.316214 2.192658 1.093880 2.144842 3.511825 19 H 5.849777 3.490884 2.137335 1.094211 2.185581 20 H 3.003584 3.534439 3.999480 3.537585 2.240680 21 H 1.696740 2.214634 3.519917 3.963623 3.525373 22 O 5.133199 4.166383 3.591295 2.375268 1.212626 23 O 3.624125 1.211107 2.371826 3.574831 4.165045 16 17 18 19 20 16 C 0.000000 17 C 1.360804 0.000000 18 H 3.971720 3.499849 0.000000 19 H 3.491306 3.942494 2.527940 0.000000 20 H 1.120009 2.165808 5.091423 4.404297 0.000000 21 H 2.171339 1.114882 4.388091 5.055981 2.538269 22 O 2.384002 3.601413 4.514359 2.587527 2.665176 23 O 3.607393 2.380243 2.599260 4.500866 4.540029 21 22 23 21 H 0.000000 22 O 4.545749 0.000000 23 O 2.622375 5.377338 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.246385 -0.520519 1.577703 2 1 0 -0.061352 0.601938 1.583914 3 1 0 -0.365059 -0.824063 2.633909 4 6 0 -1.439716 -0.920397 0.729336 5 1 0 -2.424405 -0.549152 0.950085 6 6 0 -1.067572 -1.760541 -0.256411 7 1 0 -1.687854 -2.172844 -1.021976 8 6 0 0.877021 -1.274995 0.877972 9 1 0 1.890706 -1.209568 1.227334 10 6 0 0.393882 -1.987530 -0.161584 11 1 0 0.942092 -2.587879 -0.852495 12 6 0 1.650987 0.609634 -0.353111 13 6 0 0.986782 1.713015 0.405695 14 6 0 -0.341654 1.886910 0.382106 15 6 0 -1.272694 1.027033 -0.416221 16 6 0 -0.620485 -0.107261 -1.143543 17 6 0 0.726291 -0.298460 -1.105831 18 1 0 1.665164 2.349326 0.981437 19 1 0 -0.839310 2.689742 0.934461 20 1 0 -1.287786 -0.781443 -1.739034 21 1 0 1.226031 -1.124638 -1.663194 22 8 0 -2.468430 1.226756 -0.444283 23 8 0 2.851308 0.449151 -0.337106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3275991 1.0435411 0.7838048 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 453.5560618029 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999326 -0.032759 0.001455 0.016523 Ang= -4.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.191750936539 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 1.0046 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 0.014900730 0.004814688 -0.022264892 2 1 0.028268683 0.000922321 -0.031444939 3 1 -0.001052447 0.000312837 -0.000262810 4 6 0.053556043 -0.009733442 -0.008307525 5 1 0.004940472 -0.004614546 -0.004508371 6 6 0.029670501 0.003982347 -0.068185224 7 1 -0.000119264 -0.004559059 -0.018072915 8 6 0.048460232 0.007560210 -0.006930044 9 1 0.003665823 0.003377935 -0.002614946 10 6 0.029865724 0.002272036 -0.063756476 11 1 -0.000169768 0.004529498 -0.016479329 12 6 -0.017054192 -0.003721615 0.001748645 13 6 -0.011205285 0.002718231 0.020472116 14 6 -0.014343065 -0.004454923 0.030108561 15 6 -0.024449348 0.000748466 0.008827313 16 6 -0.052973037 -0.007609780 0.066002171 17 6 -0.043778879 0.009072265 0.055597557 18 1 -0.000679285 -0.000581151 0.000787929 19 1 -0.000085979 -0.000311316 0.001701001 20 1 -0.026634478 -0.005530047 0.026825543 21 1 -0.016938431 0.001406266 0.019907056 22 8 -0.002685342 -0.004481139 0.007292404 23 8 -0.001159406 0.003879918 0.003557176 ------------------------------------------------------------------- Cartesian Forces: Max 0.068185224 RMS 0.022999188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077141843 RMS 0.015886311 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= -6.94D-02 DEPred=-7.90D-02 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 5.0454D-01 1.1422D+00 Trust test= 8.78D-01 RLast= 3.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11776967 RMS(Int)= 0.01092174 Iteration 2 RMS(Cart)= 0.01422897 RMS(Int)= 0.00382464 Iteration 3 RMS(Cart)= 0.00012577 RMS(Int)= 0.00382364 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00382364 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00382364 Iteration 1 RMS(Cart)= 0.00129406 RMS(Int)= 0.00085076 Iteration 2 RMS(Cart)= 0.00043037 RMS(Int)= 0.00093868 Iteration 3 RMS(Cart)= 0.00016189 RMS(Int)= 0.00100461 Iteration 4 RMS(Cart)= 0.00006737 RMS(Int)= 0.00103289 Iteration 5 RMS(Cart)= 0.00002961 RMS(Int)= 0.00104457 Iteration 6 RMS(Cart)= 0.00001330 RMS(Int)= 0.00104948 Iteration 7 RMS(Cart)= 0.00000602 RMS(Int)= 0.00105158 Iteration 8 RMS(Cart)= 0.00000273 RMS(Int)= 0.00105249 Iteration 9 RMS(Cart)= 0.00000124 RMS(Int)= 0.00105289 Iteration 10 RMS(Cart)= 0.00000056 RMS(Int)= 0.00105307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14980 0.03573 0.12346 0.00000 0.11434 2.26413 R2 2.08881 -0.00094 0.00148 0.00000 0.00148 2.09028 R3 2.86820 -0.00247 0.01019 0.00000 0.00857 2.87677 R4 2.87890 0.00293 0.03160 0.00000 0.03157 2.91047 R5 3.36672 0.07714 0.32337 0.00000 0.31113 3.67785 R6 2.03193 0.00477 0.01207 0.00000 0.01207 2.04400 R7 2.54660 0.00867 -0.01979 0.00000 -0.02470 2.52190 R8 4.15740 0.07164 0.00001 0.00000 0.00000 4.15740 R9 2.01841 -0.00090 -0.02308 0.00000 -0.02674 1.99168 R10 2.80060 0.00526 0.02513 0.00000 0.02493 2.82553 R11 3.05308 0.06549 0.27059 0.00000 0.25864 3.31171 R12 2.02993 0.00360 0.00807 0.00000 0.00807 2.03801 R13 2.55065 0.00840 -0.01170 0.00000 -0.01337 2.53728 R14 4.18813 0.07155 -0.00001 0.00000 0.00000 4.18813 R15 2.01618 -0.00079 -0.02754 0.00000 -0.02975 1.98643 R16 3.20637 0.05647 0.20967 0.00000 0.20785 3.41422 R17 2.82475 0.00078 -0.01569 0.00000 -0.01464 2.81011 R18 2.83225 -0.00503 -0.00067 0.00000 0.00174 2.83399 R19 2.28866 0.00403 0.00712 0.00000 0.00712 2.29578 R20 2.53219 0.00427 0.02367 0.00000 0.02256 2.55475 R21 2.06713 -0.00012 0.00087 0.00000 0.00087 2.06800 R22 2.83052 0.00282 -0.00422 0.00000 -0.00299 2.82753 R23 2.06776 0.00123 0.00212 0.00000 0.00212 2.06988 R24 2.82891 -0.00651 -0.00738 0.00000 -0.00886 2.82005 R25 2.29153 0.00441 0.01337 0.00000 0.01337 2.30490 R26 2.57155 0.02290 0.10241 0.00000 0.10388 2.67542 R27 2.11651 0.02742 0.09961 0.00000 0.09863 2.21514 R28 2.10682 0.02076 0.08024 0.00000 0.08176 2.18858 A1 1.85792 0.00347 -0.02194 0.00000 -0.02569 1.83223 A2 1.97239 0.00127 0.04137 0.00000 0.04184 2.01422 A3 1.95111 -0.00649 -0.00119 0.00000 0.00310 1.95420 A4 1.95772 0.00037 0.01200 0.00000 0.01457 1.97229 A5 1.96282 0.00333 0.02221 0.00000 0.02204 1.98486 A6 1.76458 -0.00229 -0.05047 0.00000 -0.05285 1.71172 A7 2.32179 0.02074 0.08392 0.00000 0.07952 2.40131 A8 2.11098 -0.00166 -0.02252 0.00000 -0.02449 2.08649 A9 1.93477 0.00423 0.04545 0.00000 0.04889 1.98366 A10 2.23740 -0.00253 -0.02299 0.00000 -0.02483 2.21256 A11 2.22003 -0.00469 -0.03378 0.00000 -0.04124 2.17879 A12 1.89759 -0.00197 -0.01570 0.00000 -0.01720 1.88038 A13 2.16448 0.00576 0.04731 0.00000 0.04986 2.21434 A14 1.41200 0.01067 -0.01846 0.00000 -0.02441 1.38759 A15 2.11335 -0.00205 -0.01779 0.00000 -0.01841 2.09494 A16 1.92969 0.00410 0.03528 0.00000 0.03613 1.96582 A17 2.24009 -0.00201 -0.01761 0.00000 -0.01827 2.22182 A18 1.89801 -0.00406 -0.01485 0.00000 -0.01628 1.88173 A19 2.15489 0.00377 0.02814 0.00000 0.02623 2.18113 A20 2.22923 -0.00056 -0.01538 0.00000 -0.01820 2.21103 A21 1.48081 0.00496 -0.04979 0.00000 -0.05391 1.42690 A22 2.01312 -0.00480 -0.03015 0.00000 -0.03034 1.98278 A23 2.13116 -0.00029 0.00733 0.00000 0.00690 2.13806 A24 2.13866 0.00489 0.02231 0.00000 0.02150 2.16016 A25 2.12631 -0.00073 -0.00237 0.00000 -0.00640 2.11990 A26 2.00534 0.00085 0.00027 0.00000 0.00210 2.00744 A27 2.15148 -0.00016 0.00199 0.00000 0.00387 2.15535 A28 1.30627 0.01695 0.06740 0.00000 0.06337 1.36964 A29 1.61409 -0.01197 -0.07416 0.00000 -0.07309 1.54100 A30 1.83405 0.00412 0.05242 0.00000 0.05726 1.89130 A31 2.15449 0.00774 0.05397 0.00000 0.05397 2.20847 A32 2.13794 -0.00414 -0.02509 0.00000 -0.02525 2.11269 A33 1.99057 -0.00377 -0.02925 0.00000 -0.03012 1.96045 A34 2.00769 -0.00585 -0.04093 0.00000 -0.04118 1.96650 A35 2.13023 -0.00188 0.00545 0.00000 0.00560 2.13583 A36 2.14500 0.00755 0.03495 0.00000 0.03359 2.17859 A37 2.12255 -0.00194 -0.00993 0.00000 -0.01312 2.10944 A38 2.04299 0.01378 0.07561 0.00000 0.07828 2.12127 A39 2.11743 -0.01176 -0.06608 0.00000 -0.06728 2.05015 A40 2.14052 0.00455 0.02605 0.00000 0.02401 2.16454 A41 2.00812 0.00426 0.00584 0.00000 0.00427 2.01240 A42 2.13399 -0.00882 -0.03298 0.00000 -0.03288 2.10111 A43 2.01525 0.01638 0.09743 0.00000 0.11140 2.12665 A44 1.90201 0.02499 0.13922 0.00000 0.14350 2.04551 D1 -2.69560 -0.00500 -0.02539 0.00000 -0.02126 -2.71686 D2 -0.53902 -0.00128 0.00056 0.00000 0.00548 -0.53354 D3 1.43793 -0.00747 -0.03748 0.00000 -0.03319 1.40474 D4 -1.04841 -0.00442 -0.00106 0.00000 -0.00128 -1.04969 D5 2.10109 -0.00895 0.01474 0.00000 0.02155 2.12265 D6 1.05208 0.00130 0.00841 0.00000 0.00714 1.05922 D7 -2.08160 -0.00324 0.02421 0.00000 0.02997 -2.05163 D8 -3.13626 0.00404 0.01064 0.00000 0.00865 -3.12761 D9 0.01324 -0.00050 0.02644 0.00000 0.03149 0.04473 D10 1.03346 -0.00020 -0.02883 0.00000 -0.03019 1.00327 D11 -2.11876 0.00308 -0.05008 0.00000 -0.05417 -2.17293 D12 -1.05552 -0.00242 -0.01527 0.00000 -0.01460 -1.07012 D13 2.07545 0.00087 -0.03651 0.00000 -0.03858 2.03686 D14 3.13647 -0.00304 -0.01022 0.00000 -0.01029 3.12618 D15 -0.01575 0.00024 -0.03146 0.00000 -0.03427 -0.05002 D16 -1.87553 -0.00099 -0.00338 0.00000 0.00612 -1.86941 D17 0.28938 0.00844 0.06804 0.00000 0.07303 0.36241 D18 2.30928 0.00138 0.02414 0.00000 0.02513 2.33442 D19 -3.09934 0.02069 0.08451 0.00000 0.07238 -3.02696 D20 -0.00660 0.00054 -0.01318 0.00000 -0.01933 -0.02593 D21 0.05088 0.01573 0.10175 0.00000 0.09714 0.14802 D22 -3.13956 -0.00441 0.00406 0.00000 0.00543 -3.13413 D23 1.50938 -0.02061 -0.14299 0.00000 -0.14885 1.36053 D24 -1.57639 0.00267 -0.03136 0.00000 -0.03708 -1.61347 D25 -0.00399 -0.00037 -0.00798 0.00000 -0.00463 -0.00862 D26 -3.09986 0.01810 0.08346 0.00000 0.08773 -3.01213 D27 3.09066 -0.02007 -0.10186 0.00000 -0.10193 2.98873 D28 -0.00521 -0.00161 -0.01042 0.00000 -0.00957 -0.01478 D29 -0.00811 -0.01187 -0.08022 0.00000 -0.07396 -0.08206 D30 0.01285 0.00005 0.02566 0.00000 0.02641 0.03925 D31 3.10621 -0.01929 -0.07078 0.00000 -0.06648 3.03973 D32 -3.14035 0.00364 0.00246 0.00000 0.00034 -3.14001 D33 -0.04699 -0.01570 -0.09398 0.00000 -0.09255 -0.13954 D34 1.63333 -0.00742 -0.00443 0.00000 0.00047 1.63380 D35 -1.45351 0.01475 0.10506 0.00000 0.10987 -1.34365 D36 -0.00065 0.01073 0.06271 0.00000 0.06472 0.06407 D37 -0.02574 -0.00632 -0.05147 0.00000 -0.05177 -0.07751 D38 3.10469 -0.01006 -0.07380 0.00000 -0.07336 3.03134 D39 3.13946 0.00310 -0.00425 0.00000 -0.00678 3.13268 D40 -0.01330 -0.00064 -0.02657 0.00000 -0.02836 -0.04166 D41 0.04331 0.01372 0.08662 0.00000 0.08499 0.12830 D42 -3.13318 0.01323 0.01681 0.00000 0.01108 -3.12210 D43 -3.12200 0.00418 0.03916 0.00000 0.03911 -3.08289 D44 -0.01530 0.00368 -0.03064 0.00000 -0.03481 -0.05010 D45 1.42150 -0.01520 -0.11356 0.00000 -0.11188 1.30962 D46 -0.02380 -0.00934 -0.04760 0.00000 -0.04731 -0.07111 D47 3.13994 0.00071 -0.00330 0.00000 -0.00422 3.13572 D48 -1.70799 -0.01115 -0.08934 0.00000 -0.08841 -1.79640 D49 3.12990 -0.00529 -0.02338 0.00000 -0.02384 3.10606 D50 0.01046 0.00477 0.02091 0.00000 0.01925 0.02971 D51 -1.22642 0.00615 0.08550 0.00000 0.09426 -1.13216 D52 1.89106 -0.00215 0.03728 0.00000 0.04937 1.94044 D53 0.05536 0.01736 0.11072 0.00000 0.10899 0.16435 D54 -3.11035 0.00906 0.06250 0.00000 0.06411 -3.04624 D55 -3.10669 0.00806 0.06981 0.00000 0.06903 -3.03766 D56 0.01079 -0.00025 0.02159 0.00000 0.02415 0.03494 D57 -0.03707 -0.00954 -0.07415 0.00000 -0.06961 -0.10669 D58 3.12597 -0.01362 -0.03124 0.00000 -0.01596 3.11001 D59 3.12886 -0.00101 -0.02548 0.00000 -0.02297 3.10589 D60 0.00872 -0.00509 0.01744 0.00000 0.03069 0.03941 D61 -0.01095 -0.00544 -0.02190 0.00000 -0.02150 -0.03245 D62 -3.11516 -0.00519 0.05288 0.00000 0.05517 -3.05999 D63 3.10827 -0.00087 -0.06664 0.00000 -0.07127 3.03700 D64 0.00406 -0.00062 0.00815 0.00000 0.00540 0.00946 D65 -1.73757 -0.00853 -0.12015 0.00000 -0.12425 -1.86181 D66 1.42542 -0.01272 -0.07738 0.00000 -0.07298 1.35244 D67 1.86459 0.00495 0.08265 0.00000 0.08237 1.94696 D68 -1.31175 0.00475 0.01313 0.00000 0.01259 -1.29916 Item Value Threshold Converged? Maximum Force 0.058208 0.000450 NO RMS Force 0.012368 0.000300 NO Maximum Displacement 0.486733 0.001800 NO RMS Displacement 0.128752 0.001200 NO Predicted change in Energy=-4.728587D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007603 -0.033484 -0.191861 2 1 0 -0.011572 -0.026420 1.006240 3 1 0 1.061749 -0.051953 -0.474117 4 6 0 -0.813619 -1.149855 -0.841097 5 1 0 -0.555314 -2.180740 -0.639860 6 6 0 -1.775785 -0.711723 -1.655501 7 1 0 -2.498658 -1.324014 -2.117413 8 6 0 -0.782546 1.161680 -0.777632 9 1 0 -0.497104 2.169033 -0.519072 10 6 0 -1.754600 0.782977 -1.622886 11 1 0 -2.468585 1.405707 -2.078296 12 6 0 -2.057823 1.586971 1.486794 13 6 0 -1.293342 0.808805 2.497404 14 6 0 -1.220777 -0.540033 2.442157 15 6 0 -1.926368 -1.430930 1.468884 16 6 0 -2.587863 -0.670694 0.368228 17 6 0 -2.624054 0.744540 0.382826 18 1 0 -0.779396 1.410762 3.253104 19 1 0 -0.651190 -1.106115 3.187057 20 1 0 -3.158736 -1.217194 -0.497511 21 1 0 -3.208454 1.324019 -0.432030 22 8 0 -1.883794 -2.647352 1.547463 23 8 0 -2.143086 2.798295 1.523483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.198128 0.000000 3 H 1.106130 1.828695 0.000000 4 C 1.522319 2.306088 2.203876 0.000000 5 H 2.260841 2.765211 2.678450 1.081639 0.000000 6 C 2.393474 3.266030 3.143654 1.334532 2.163120 7 H 3.402731 4.198399 4.122506 2.121006 2.587224 8 C 1.540157 2.277758 2.228554 2.312615 3.352967 9 H 2.279859 2.717045 2.713821 3.349463 4.351839 10 C 2.401341 3.256620 3.154140 2.287461 3.344884 11 H 3.418529 4.195505 4.142634 3.286407 4.311880 12 C 3.105988 2.649738 4.032738 3.802281 4.579939 13 C 3.097535 2.136377 3.888097 3.900266 4.395963 14 C 2.943881 1.946236 3.735345 3.364137 3.554376 15 C 2.896996 2.419324 3.821736 2.579385 2.624653 16 C 2.716152 2.731195 3.796321 2.200001 2.725388 17 C 2.789517 2.794296 3.867027 2.892126 3.725968 18 H 3.814354 2.775509 4.406987 4.829122 5.301346 19 H 3.603030 2.516111 4.177273 4.031665 3.976092 20 H 3.379975 3.685627 4.378450 2.371109 2.779656 21 H 3.485103 3.756642 4.486613 3.467365 4.400646 22 O 3.657547 3.266102 4.415779 3.015459 2.601340 23 O 3.939754 3.576299 4.731309 4.790262 5.656135 6 7 8 9 10 6 C 0.000000 7 H 1.053949 0.000000 8 C 2.294955 3.304350 0.000000 9 H 3.350411 4.331546 1.078467 0.000000 10 C 1.495206 2.288578 1.342669 2.172752 0.000000 11 H 2.267650 2.730168 2.143362 2.626896 1.051174 12 C 3.903531 4.653867 2.633406 2.607324 3.226215 13 C 4.448750 5.224772 3.333361 3.403431 4.146109 14 C 4.138636 4.799717 3.668094 4.078188 4.308120 15 C 3.209628 3.633245 3.616184 4.353676 3.806564 16 C 2.180970 2.571613 2.815983 3.636293 2.602311 17 C 2.644813 3.247435 2.216262 2.714132 2.186391 18 H 5.439866 6.267162 4.038426 3.857976 5.012028 19 H 4.987046 5.621212 4.569344 4.948305 5.284102 20 H 1.873231 1.752482 3.373987 4.307120 2.690493 21 H 2.773746 3.218137 2.455773 2.841310 1.955648 22 O 3.743969 3.944692 4.596470 5.421350 4.672789 23 O 4.749850 5.511442 3.134439 2.697640 3.756603 11 12 13 14 15 11 H 0.000000 12 C 3.593250 0.000000 13 C 4.761777 1.487047 0.000000 14 C 5.077147 2.477401 1.351918 0.000000 15 C 4.574166 3.020816 2.544599 1.496267 0.000000 16 C 3.211098 2.574720 2.897946 2.487404 1.492307 17 C 2.553122 1.499684 2.499273 2.803598 2.529616 18 H 5.592603 2.187528 1.094338 2.158253 3.546012 19 H 6.110329 3.481699 2.134221 1.095333 2.164186 20 H 3.139236 3.607328 4.068646 3.585509 2.330477 21 H 1.806730 2.252771 3.537609 3.960618 3.584265 22 O 5.469497 4.238332 3.632636 2.383456 1.219701 23 O 3.875314 1.214875 2.372479 3.583162 4.235126 16 17 18 19 20 16 C 0.000000 17 C 1.415772 0.000000 18 H 3.990680 3.476365 0.000000 19 H 3.447622 3.896259 2.521005 0.000000 20 H 1.172204 2.215689 5.160865 4.458270 0.000000 21 H 2.237057 1.158148 4.414528 5.054002 2.542543 22 O 2.406966 3.661871 4.538414 2.565735 2.802275 23 O 3.683249 2.397986 2.603169 4.498627 4.608700 21 22 23 21 H 0.000000 22 O 4.630864 0.000000 23 O 2.670679 5.451869 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.473856 -0.665176 1.524560 2 1 0 -0.000781 0.433183 1.597475 3 1 0 -0.683528 -0.956201 2.570918 4 6 0 -1.688778 -0.794066 0.616371 5 1 0 -2.576719 -0.213704 0.827753 6 6 0 -1.529011 -1.679514 -0.369242 7 1 0 -2.214780 -1.837241 -1.153877 8 6 0 0.455258 -1.644623 0.783268 9 1 0 1.458408 -1.812995 1.141640 10 6 0 -0.145984 -2.237288 -0.260771 11 1 0 0.303707 -2.874360 -0.965670 12 6 0 1.825741 0.315637 -0.318541 13 6 0 1.445539 1.522113 0.463234 14 6 0 0.180324 1.998397 0.455048 15 6 0 -0.961529 1.479538 -0.360901 16 6 0 -0.640811 0.193611 -1.046838 17 6 0 0.666709 -0.347426 -1.001217 18 1 0 2.252352 1.961473 1.057870 19 1 0 -0.093513 2.884502 1.037787 20 1 0 -1.435134 -0.366577 -1.702050 21 1 0 0.926766 -1.302538 -1.602414 22 8 0 -2.050792 2.027892 -0.382873 23 8 0 2.958493 -0.123236 -0.332035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1472199 1.0418857 0.6969808 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 443.3526703050 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992016 -0.034064 0.005941 0.121275 Ang= -14.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.131625788272 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0032 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 -0.001624260 0.010767333 -0.001254472 2 1 0.011282406 -0.001140408 -0.049672292 3 1 -0.004140123 0.001028318 -0.000176526 4 6 0.057026388 -0.022612593 0.023757724 5 1 0.001863005 -0.001867246 -0.000508649 6 6 0.007909757 0.037007167 -0.050649030 7 1 -0.008123189 -0.002728377 -0.017559290 8 6 0.050464458 0.009968939 0.018617817 9 1 0.002313957 0.001364981 -0.000811675 10 6 0.010018373 -0.032115823 -0.043747642 11 1 -0.006927440 0.006195264 -0.016212469 12 6 -0.009144576 -0.006387768 -0.015727764 13 6 -0.001051173 -0.019779918 0.009714363 14 6 -0.004063820 0.011393500 0.027677264 15 6 -0.012847890 0.000378974 -0.014994211 16 6 -0.045466261 0.039588266 0.025490808 17 6 -0.036884059 -0.032817348 0.023045103 18 1 -0.000445053 -0.002381364 0.000424686 19 1 0.001653572 0.000632483 0.001641844 20 1 -0.004431979 0.006380313 0.044923126 21 1 -0.002797738 -0.011525070 0.033426061 22 8 -0.002451502 0.013868707 0.001739293 23 8 -0.002132855 -0.005218328 0.000855929 ------------------------------------------------------------------- Cartesian Forces: Max 0.057026388 RMS 0.021141217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045097734 RMS 0.010750163 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 --- 0.00446 0.00790 0.00790 0.00913 0.01230 Eigenvalues --- 0.01350 0.01481 0.01620 0.01733 0.01964 Eigenvalues --- 0.02240 0.02563 0.02720 0.03172 0.03511 Eigenvalues --- 0.04375 0.04787 0.05314 0.05934 0.06128 Eigenvalues --- 0.06531 0.08874 0.09707 0.10596 0.11557 Eigenvalues --- 0.13518 0.15057 0.15551 0.15984 0.15988 Eigenvalues --- 0.16006 0.18650 0.18945 0.20215 0.21973 Eigenvalues --- 0.22565 0.24861 0.24921 0.27794 0.27945 Eigenvalues --- 0.29741 0.30201 0.31047 0.31200 0.31623 Eigenvalues --- 0.32266 0.32732 0.33138 0.34379 0.34394 Eigenvalues --- 0.35070 0.35750 0.36422 0.36971 0.36989 Eigenvalues --- 0.46313 0.50744 0.53779 0.58925 1.00320 Eigenvalues --- 1.004361000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-5.94956674D-02 EMin= 4.45522509D-03 Quartic linear search produced a step of 0.32318. Iteration 1 RMS(Cart)= 0.05415345 RMS(Int)= 0.01143817 Iteration 2 RMS(Cart)= 0.01232894 RMS(Int)= 0.00129543 Iteration 3 RMS(Cart)= 0.00006450 RMS(Int)= 0.00129458 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00129458 Iteration 1 RMS(Cart)= 0.00003830 RMS(Int)= 0.00002284 Iteration 2 RMS(Cart)= 0.00001515 RMS(Int)= 0.00002538 Iteration 3 RMS(Cart)= 0.00000633 RMS(Int)= 0.00002766 Iteration 4 RMS(Cart)= 0.00000273 RMS(Int)= 0.00002880 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00002931 Iteration 6 RMS(Cart)= 0.00000053 RMS(Int)= 0.00002954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26413 -0.02123 0.03695 -0.10765 -0.07141 2.19273 R2 2.09028 -0.00397 0.00048 -0.01186 -0.01138 2.07890 R3 2.87677 -0.00991 0.00277 -0.02878 -0.02800 2.84876 R4 2.91047 -0.01164 0.01020 -0.04655 -0.03764 2.87284 R5 3.67785 0.03441 0.10055 0.13902 0.23918 3.91703 R6 2.04400 0.00213 0.00390 0.00166 0.00556 2.04956 R7 2.52190 0.03659 -0.00798 0.07588 0.06848 2.59038 R8 4.15740 0.04510 0.00000 0.00000 0.00000 4.15740 R9 1.99168 0.00875 -0.00864 0.03538 0.02635 2.01802 R10 2.82553 -0.02147 0.00806 -0.05867 -0.04857 2.77696 R11 3.31171 0.03627 0.08359 0.22429 0.30785 3.61957 R12 2.03801 0.00169 0.00261 0.00168 0.00429 2.04230 R13 2.53728 0.02971 -0.00432 0.05524 0.05138 2.58866 R14 4.18813 0.04365 0.00000 0.00000 0.00000 4.18813 R15 1.98643 0.00923 -0.00961 0.03267 0.02339 2.00982 R16 3.41422 0.03199 0.06717 0.21989 0.28820 3.70243 R17 2.81011 0.00652 -0.00473 0.02421 0.01991 2.83003 R18 2.83399 -0.01365 0.00056 -0.04240 -0.04114 2.79286 R19 2.29578 -0.00503 0.00230 -0.00786 -0.00556 2.29022 R20 2.55475 -0.02335 0.00729 -0.04596 -0.03896 2.51580 R21 2.06800 -0.00123 0.00028 -0.00370 -0.00342 2.06458 R22 2.82753 0.00316 -0.00097 0.00746 0.00674 2.83428 R23 2.06988 0.00165 0.00069 0.00391 0.00459 2.07447 R24 2.82005 -0.01229 -0.00286 -0.04193 -0.04532 2.77474 R25 2.30490 -0.01380 0.00432 -0.01909 -0.01477 2.29013 R26 2.67542 -0.04110 0.03357 -0.10980 -0.07645 2.59897 R27 2.21514 -0.01529 0.03188 -0.08489 -0.05271 2.16243 R28 2.18858 -0.01202 0.02642 -0.06368 -0.03714 2.15144 A1 1.83223 0.00364 -0.00830 -0.01023 -0.01857 1.81366 A2 2.01422 -0.00917 0.01352 -0.05089 -0.03709 1.97714 A3 1.95420 -0.00420 0.00100 -0.00295 -0.00082 1.95338 A4 1.97229 0.00011 0.00471 0.02046 0.02582 1.99810 A5 1.98486 0.00011 0.00712 0.00994 0.01706 2.00193 A6 1.71172 0.00906 -0.01708 0.03530 0.01523 1.72696 A7 2.40131 0.00916 0.02570 0.01980 0.04380 2.44511 A8 2.08649 0.00301 -0.00792 0.01337 0.00485 2.09134 A9 1.98366 -0.00680 0.01580 -0.03342 -0.01982 1.96384 A10 2.21256 0.00376 -0.00803 0.01778 0.00918 2.22174 A11 2.17879 0.00084 -0.01333 0.00660 -0.01295 2.16584 A12 1.88038 0.00025 -0.00556 0.00424 -0.00347 1.87691 A13 2.21434 -0.00268 0.01611 -0.02662 -0.01382 2.20051 A14 1.38759 0.00371 -0.00789 0.02285 0.01590 1.40349 A15 2.09494 0.00112 -0.00595 0.00656 0.00024 2.09518 A16 1.96582 -0.00350 0.01168 -0.02143 -0.01198 1.95384 A17 2.22182 0.00235 -0.00590 0.01247 0.00611 2.22793 A18 1.88173 0.00065 -0.00526 0.00767 -0.00025 1.88148 A19 2.18113 -0.00282 0.00848 -0.01523 -0.01059 2.17054 A20 2.21103 0.00065 -0.00588 -0.00775 -0.01846 2.19257 A21 1.42690 0.00067 -0.01742 0.00081 -0.01426 1.41264 A22 1.98278 0.00484 -0.00980 0.02308 0.01294 1.99572 A23 2.13806 -0.00203 0.00223 -0.00642 -0.00419 2.13387 A24 2.16016 -0.00286 0.00695 -0.01572 -0.00874 2.15142 A25 2.11990 -0.00492 -0.00207 -0.01332 -0.01682 2.10309 A26 2.00744 0.00448 0.00068 0.01700 0.01831 2.02575 A27 2.15535 0.00042 0.00125 -0.00394 -0.00208 2.15327 A28 1.36964 0.00498 0.02048 0.00330 0.02240 1.39204 A29 1.54100 -0.00427 -0.02362 -0.01596 -0.03878 1.50222 A30 1.89130 -0.00046 0.01850 0.00969 0.02909 1.92040 A31 2.20847 -0.00860 0.01744 -0.04304 -0.02601 2.18246 A32 2.11269 0.00148 -0.00816 0.00970 0.00151 2.11420 A33 1.96045 0.00693 -0.00973 0.03280 0.02307 1.98352 A34 1.96650 0.00550 -0.01331 0.02885 0.01506 1.98157 A35 2.13583 -0.00405 0.00181 -0.01384 -0.01185 2.12399 A36 2.17859 -0.00149 0.01086 -0.01477 -0.00400 2.17459 A37 2.10944 0.00257 -0.00424 0.01085 0.00570 2.11514 A38 2.12127 -0.00335 0.02530 -0.02458 0.00136 2.12264 A39 2.05015 0.00081 -0.02174 0.01137 -0.01177 2.03838 A40 2.16454 -0.00018 0.00776 -0.01234 -0.00577 2.15877 A41 2.01240 -0.00021 0.00138 0.01127 0.01236 2.02475 A42 2.10111 0.00029 -0.01063 -0.00420 -0.01681 2.08430 A43 2.12665 0.00196 0.03600 -0.02989 0.00860 2.13525 A44 2.04551 0.00567 0.04638 -0.00891 0.03788 2.08339 D1 -2.71686 -0.00221 -0.00687 -0.00091 -0.00747 -2.72433 D2 -0.53354 -0.00532 0.00177 -0.01603 -0.01178 -0.54531 D3 1.40474 -0.00227 -0.01073 -0.00459 -0.01564 1.38910 D4 -1.04969 0.00122 -0.00041 0.05079 0.04971 -0.99998 D5 2.12265 0.00228 0.00697 0.12452 0.13042 2.25307 D6 1.05922 -0.00090 0.00231 0.01385 0.01637 1.07559 D7 -2.05163 0.00016 0.00969 0.08758 0.09708 -1.95455 D8 -3.12761 0.00447 0.00280 0.05402 0.05714 -3.07047 D9 0.04473 0.00553 0.01018 0.12775 0.13785 0.18258 D10 1.00327 0.00227 -0.00976 -0.01802 -0.02745 0.97582 D11 -2.17293 0.00160 -0.01751 -0.08682 -0.10371 -2.27664 D12 -1.07012 0.00050 -0.00472 -0.00958 -0.01464 -1.08476 D13 2.03686 -0.00016 -0.01247 -0.07838 -0.09091 1.94596 D14 3.12618 -0.00498 -0.00333 -0.05824 -0.06212 3.06406 D15 -0.05002 -0.00565 -0.01108 -0.12704 -0.13838 -0.18841 D16 -1.86941 0.00116 0.00198 0.00574 0.01065 -1.85876 D17 0.36241 -0.00755 0.02360 -0.03515 -0.01023 0.35218 D18 2.33442 -0.00175 0.00812 -0.00490 0.00324 2.33766 D19 -3.02696 0.00820 0.02339 0.02901 0.05151 -2.97546 D20 -0.02593 -0.00350 -0.00625 -0.08722 -0.09261 -0.11854 D21 0.14802 0.00938 0.03139 0.10928 0.13971 0.28773 D22 -3.13413 -0.00232 0.00175 -0.00695 -0.00440 -3.13854 D23 1.36053 -0.00732 -0.04810 -0.12160 -0.16802 1.19251 D24 -1.61347 0.00631 -0.01198 0.01376 0.00212 -1.61135 D25 -0.00862 -0.00018 -0.00150 -0.00062 -0.00161 -0.01023 D26 -3.01213 0.01095 0.02835 0.11270 0.14177 -2.87036 D27 2.98873 -0.01182 -0.03294 -0.11637 -0.14926 2.83947 D28 -0.01478 -0.00068 -0.00309 -0.00305 -0.00589 -0.02067 D29 -0.08206 0.00346 -0.02390 0.02762 0.00779 -0.07427 D30 0.03925 0.00386 0.00853 0.08693 0.09443 0.13368 D31 3.03973 -0.00787 -0.02149 -0.02960 -0.05041 2.98932 D32 -3.14001 0.00310 0.00011 0.01182 0.01083 -3.12918 D33 -0.13954 -0.00864 -0.02991 -0.10471 -0.13401 -0.27355 D34 1.63380 -0.00860 0.00015 -0.03289 -0.03120 1.60261 D35 -1.34365 0.00472 0.03551 0.10080 0.13604 -1.20761 D36 0.06407 -0.00205 0.02092 -0.00675 0.01305 0.07712 D37 -0.07751 -0.00028 -0.01673 -0.00631 -0.02270 -0.10021 D38 3.03134 -0.00111 -0.02371 -0.01488 -0.03830 2.99304 D39 3.13268 0.00057 -0.00219 -0.02057 -0.02262 3.11006 D40 -0.04166 -0.00026 -0.00916 -0.02913 -0.03822 -0.07988 D41 0.12830 0.00406 0.02747 0.03008 0.05798 0.18628 D42 -3.12210 0.00310 0.00358 -0.02559 -0.02232 3.13876 D43 -3.08289 0.00324 0.01264 0.04499 0.05811 -3.02478 D44 -0.05010 0.00228 -0.01125 -0.01068 -0.02219 -0.07229 D45 1.30962 -0.00192 -0.03616 -0.02666 -0.06221 1.24741 D46 -0.07111 -0.00337 -0.01529 -0.02372 -0.03888 -0.10999 D47 3.13572 0.00030 -0.00136 -0.01398 -0.01544 3.12028 D48 -1.79640 -0.00108 -0.02857 -0.01772 -0.04578 -1.84218 D49 3.10606 -0.00253 -0.00770 -0.01479 -0.02246 3.08361 D50 0.02971 0.00114 0.00622 -0.00505 0.00099 0.03070 D51 -1.13216 -0.00041 0.03046 0.03169 0.06409 -1.06807 D52 1.94044 -0.00112 0.01596 0.03500 0.05292 1.99336 D53 0.16435 0.00464 0.03522 0.03376 0.06928 0.23363 D54 -3.04624 0.00394 0.02072 0.03707 0.05811 -2.98813 D55 -3.03766 0.00113 0.02231 0.02428 0.04684 -2.99082 D56 0.03494 0.00043 0.00780 0.02759 0.03567 0.07061 D57 -0.10669 -0.00204 -0.02250 -0.01383 -0.03593 -0.14262 D58 3.11001 -0.00249 -0.00516 0.02391 0.02019 3.13020 D59 3.10589 -0.00121 -0.00742 -0.01735 -0.02405 3.08184 D60 0.03941 -0.00166 0.00992 0.02039 0.03207 0.07148 D61 -0.03245 -0.00254 -0.00695 -0.01936 -0.02660 -0.05905 D62 -3.05999 -0.00150 0.01783 0.03813 0.05454 -3.00545 D63 3.03700 -0.00229 -0.02303 -0.05712 -0.07961 2.95739 D64 0.00946 -0.00125 0.00174 0.00037 0.00153 0.01099 D65 -1.86181 0.00139 -0.04015 -0.03149 -0.07109 -1.93291 D66 1.35244 0.00088 -0.02358 0.00498 -0.01802 1.33442 D67 1.94696 -0.00322 0.02662 0.01515 0.04101 1.98796 D68 -1.29916 -0.00417 0.00407 -0.03893 -0.03502 -1.33418 Item Value Threshold Converged? Maximum Force 0.039989 0.000450 NO RMS Force 0.008795 0.000300 NO Maximum Displacement 0.264323 0.001800 NO RMS Displacement 0.063319 0.001200 NO Predicted change in Energy=-4.022413D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011690 -0.015586 -0.254851 2 1 0 -0.002691 -0.019026 0.905450 3 1 0 1.053879 -0.033853 -0.527735 4 6 0 -0.827713 -1.135937 -0.847705 5 1 0 -0.592272 -2.164973 -0.598772 6 6 0 -1.729025 -0.692341 -1.780372 7 1 0 -2.496139 -1.299963 -2.207834 8 6 0 -0.790253 1.164915 -0.812867 9 1 0 -0.523470 2.172581 -0.527505 10 6 0 -1.697735 0.776723 -1.762760 11 1 0 -2.442674 1.398294 -2.198486 12 6 0 -2.070688 1.547383 1.530501 13 6 0 -1.300592 0.786283 2.565122 14 6 0 -1.215418 -0.540859 2.503418 15 6 0 -1.954125 -1.406803 1.526711 16 6 0 -2.560720 -0.656479 0.419896 17 6 0 -2.578943 0.718713 0.417299 18 1 0 -0.790406 1.386712 3.321970 19 1 0 -0.637313 -1.107608 3.244817 20 1 0 -3.147388 -1.181643 -0.410447 21 1 0 -3.171370 1.268660 -0.384424 22 8 0 -1.955905 -2.614976 1.621457 23 8 0 -2.195866 2.752066 1.573484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.160341 0.000000 3 H 1.100107 1.780613 0.000000 4 C 1.507500 2.236449 2.203941 0.000000 5 H 2.252825 2.686146 2.693795 1.084581 0.000000 6 C 2.394672 3.263008 3.122060 1.370769 2.203868 7 H 3.411196 4.189346 4.126547 2.158819 2.638567 8 C 1.520239 2.230378 2.217920 2.301421 3.342632 9 H 2.263700 2.669778 2.712265 3.337871 4.338686 10 C 2.396725 3.259714 3.123091 2.291840 3.351193 11 H 3.418546 4.194845 4.131384 3.294697 4.322030 12 C 3.141628 2.668508 4.061965 3.794872 4.527814 13 C 3.202579 2.255566 3.972647 3.945368 4.384274 14 C 3.054983 2.072804 3.820295 3.425560 3.556634 15 C 2.980352 2.473860 3.892791 2.641973 2.635744 16 C 2.713593 2.680601 3.788271 2.200001 2.681050 17 C 2.753502 2.723899 3.828425 2.847239 3.646219 18 H 3.920011 2.904507 4.498847 4.873535 5.293954 19 H 3.719085 2.657140 4.271444 4.097047 3.986631 20 H 3.349105 3.601719 4.356813 2.360969 2.744271 21 H 3.413159 3.655466 4.423777 3.389608 4.299712 22 O 3.749311 3.326660 4.509991 3.091461 2.644128 23 O 3.971566 3.596559 4.768365 4.780227 5.609589 6 7 8 9 10 6 C 0.000000 7 H 1.067892 0.000000 8 C 2.294942 3.306297 0.000000 9 H 3.351241 4.332839 1.080739 0.000000 10 C 1.469503 2.268957 1.369858 2.202992 0.000000 11 H 2.248303 2.698802 2.169078 2.659895 1.063551 12 C 4.011854 4.718425 2.697623 2.649555 3.402730 13 C 4.610119 5.344423 3.437240 3.477079 4.346075 14 C 4.317128 4.940889 3.753422 4.126505 4.490982 15 C 3.390859 3.775185 3.666327 4.367902 3.956531 16 C 2.352484 2.706142 2.823426 3.612692 2.750054 17 C 2.746487 3.312587 2.216262 2.689118 2.352137 18 H 5.589039 6.380163 4.140781 3.937931 5.200942 19 H 5.159148 5.763995 4.653231 5.000302 5.454450 20 H 2.031715 1.915392 3.350278 4.260220 2.786654 21 H 2.806163 3.221581 2.421578 2.801592 2.076875 22 O 3.914133 4.084677 4.644594 5.439725 4.798249 23 O 4.830138 5.550448 3.192095 2.747156 3.909046 11 12 13 14 15 11 H 0.000000 12 C 3.750459 0.000000 13 C 4.936685 1.497585 0.000000 14 C 5.232052 2.457399 1.331303 0.000000 15 C 4.688746 2.956487 2.512972 1.499834 0.000000 16 C 3.330458 2.516065 2.876018 2.482795 1.468327 17 C 2.706054 1.477916 2.500378 2.792421 2.477702 18 H 5.762426 2.207781 1.092531 2.136865 3.518653 19 H 6.258468 3.470219 2.118667 1.097763 2.185269 20 H 3.217107 3.517690 4.017138 3.554394 2.286297 21 H 1.959240 2.226235 3.525949 3.929343 3.506026 22 O 5.561945 4.164934 3.590056 2.372369 1.211884 23 O 4.015143 1.211932 2.376797 3.559411 4.166151 16 17 18 19 20 16 C 0.000000 17 C 1.375315 0.000000 18 H 3.966192 3.475945 0.000000 19 H 3.447201 3.885902 2.500205 0.000000 20 H 1.144310 2.149336 5.107127 4.434739 0.000000 21 H 2.173933 1.138495 4.406844 5.023891 2.450558 22 O 2.375976 3.598841 4.501515 2.578011 2.757301 23 O 3.616914 2.370240 2.626158 4.485480 4.507266 21 22 23 21 H 0.000000 22 O 4.536908 0.000000 23 O 2.643011 5.372618 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.893940 -0.187488 1.501563 2 1 0 0.182230 0.232388 1.610898 3 1 0 -1.259425 -0.251517 2.537206 4 6 0 -1.762799 0.632282 0.581989 5 1 0 -1.920881 1.685682 0.786131 6 6 0 -2.382562 -0.130777 -0.373334 7 1 0 -2.920129 0.270657 -1.204156 8 6 0 -0.915484 -1.501799 0.737854 9 1 0 -0.318151 -2.335497 1.078642 10 6 0 -1.846595 -1.494905 -0.266882 11 1 0 -1.956687 -2.243183 -1.014613 12 6 0 1.524964 -1.037791 -0.313848 13 6 0 2.139485 0.056087 0.503806 14 6 0 1.601520 1.273789 0.516541 15 6 0 0.458812 1.719574 -0.346591 16 6 0 -0.242804 0.612428 -1.008365 17 6 0 0.245879 -0.672137 -0.957644 18 1 0 3.006006 -0.224464 1.107176 19 1 0 2.031685 2.077993 1.127522 20 1 0 -1.143282 0.795145 -1.690421 21 1 0 -0.244907 -1.482543 -1.588946 22 8 0 0.117168 2.881038 -0.400839 23 8 0 2.005917 -2.148568 -0.374159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0947774 1.0529545 0.6779236 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.4006945642 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.920795 -0.008905 0.004832 0.389915 Ang= -45.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.891489016896E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0021 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 -0.001522751 0.006755040 0.005212989 2 1 0.008574140 0.000199757 -0.029675371 3 1 -0.000505317 0.000569132 -0.003507768 4 6 0.025304288 -0.017647625 -0.005163915 5 1 -0.000784521 0.000433691 -0.002048714 6 6 0.013654523 0.017698624 -0.013228870 7 1 0.000669377 -0.000172055 -0.013870457 8 6 0.026791172 0.011019512 -0.002503772 9 1 -0.000153406 0.000238961 -0.001883602 10 6 0.009389699 -0.020243181 -0.012653042 11 1 0.000181571 0.003693399 -0.013317946 12 6 0.001844943 0.001340658 -0.001903563 13 6 -0.001614087 0.004439082 0.003416655 14 6 -0.002490782 -0.010502332 0.023927725 15 6 0.002021728 -0.001831014 -0.002470824 16 6 -0.038606636 0.011776033 0.002741811 17 6 -0.035248609 -0.002606615 0.007118679 18 1 -0.000872577 0.000266201 -0.000074456 19 1 0.000547200 -0.000658813 -0.000629758 20 1 -0.001612773 0.000812893 0.031266560 21 1 -0.001528151 -0.005571937 0.023998113 22 8 -0.002350744 -0.000962811 0.002954080 23 8 -0.001688286 0.000953400 0.002295445 ------------------------------------------------------------------- Cartesian Forces: Max 0.038606636 RMS 0.011971989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030038590 RMS 0.005822031 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= -4.25D-02 DEPred=-4.02D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.68D-01 DXNew= 8.4853D-01 2.3035D+00 Trust test= 1.06D+00 RLast= 7.68D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00428 0.00787 0.00791 0.00901 0.01296 Eigenvalues --- 0.01374 0.01499 0.01620 0.01838 0.02036 Eigenvalues --- 0.02247 0.02559 0.02792 0.03366 0.03691 Eigenvalues --- 0.03807 0.04521 0.04811 0.05917 0.06308 Eigenvalues --- 0.06426 0.08337 0.09568 0.10358 0.11413 Eigenvalues --- 0.12760 0.14851 0.15047 0.15827 0.15876 Eigenvalues --- 0.16007 0.18644 0.19189 0.19848 0.21886 Eigenvalues --- 0.22553 0.24823 0.24928 0.27753 0.28073 Eigenvalues --- 0.29843 0.30340 0.31197 0.31351 0.31741 Eigenvalues --- 0.32230 0.33103 0.33426 0.34370 0.34394 Eigenvalues --- 0.34805 0.35786 0.36179 0.36969 0.36983 Eigenvalues --- 0.47467 0.50854 0.53750 0.64216 1.00329 Eigenvalues --- 1.008661000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.74028100D-02 EMin= 4.28150555D-03 Quartic linear search produced a step of 0.79127. Iteration 1 RMS(Cart)= 0.05163303 RMS(Int)= 0.02518877 Iteration 2 RMS(Cart)= 0.02713228 RMS(Int)= 0.00212282 Iteration 3 RMS(Cart)= 0.00031759 RMS(Int)= 0.00211345 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00211345 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00211345 Iteration 1 RMS(Cart)= 0.00058840 RMS(Int)= 0.00034125 Iteration 2 RMS(Cart)= 0.00016542 RMS(Int)= 0.00037412 Iteration 3 RMS(Cart)= 0.00004950 RMS(Int)= 0.00039443 Iteration 4 RMS(Cart)= 0.00001648 RMS(Int)= 0.00040135 Iteration 5 RMS(Cart)= 0.00000618 RMS(Int)= 0.00040363 Iteration 6 RMS(Cart)= 0.00000252 RMS(Int)= 0.00040440 Iteration 7 RMS(Cart)= 0.00000107 RMS(Int)= 0.00040467 Iteration 8 RMS(Cart)= 0.00000046 RMS(Int)= 0.00040478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19273 -0.01018 -0.05650 -0.03094 -0.08468 2.10804 R2 2.07890 0.00037 -0.00901 0.00803 -0.00097 2.07793 R3 2.84876 0.00015 -0.02216 0.02104 -0.00418 2.84459 R4 2.87284 -0.00316 -0.02978 0.00516 -0.02701 2.84583 R5 3.91703 0.02385 0.18925 0.12799 0.32240 4.23943 R6 2.04956 -0.00105 0.00440 -0.00756 -0.00316 2.04640 R7 2.59038 0.00443 0.05418 -0.02667 0.02873 2.61911 R8 4.15740 0.03004 0.00000 0.00000 0.00000 4.15740 R9 2.01802 0.00401 0.02085 -0.00123 0.01961 2.03763 R10 2.77696 -0.01225 -0.03843 -0.03220 -0.06820 2.70876 R11 3.61957 0.02332 0.24360 0.17037 0.41847 4.03804 R12 2.04230 -0.00031 0.00340 -0.00376 -0.00037 2.04193 R13 2.58866 0.00606 0.04066 -0.01355 0.02796 2.61662 R14 4.18813 0.02914 0.00000 0.00000 0.00000 4.18813 R15 2.00982 0.00667 0.01851 0.00959 0.02855 2.03837 R16 3.70243 0.02111 0.22805 0.17248 0.40370 4.10612 R17 2.83003 0.00471 0.01576 0.01207 0.02809 2.85812 R18 2.79286 0.00461 -0.03255 0.04528 0.01317 2.80603 R19 2.29022 0.00120 -0.00440 0.00465 0.00025 2.29047 R20 2.51580 0.00636 -0.03083 0.03847 0.00734 2.52313 R21 2.06458 -0.00031 -0.00270 0.00037 -0.00233 2.06225 R22 2.83428 0.00426 0.00533 0.01627 0.02149 2.85577 R23 2.07447 0.00020 0.00363 -0.00152 0.00211 2.07658 R24 2.77474 0.00784 -0.03586 0.06333 0.02695 2.80169 R25 2.29013 0.00119 -0.01169 0.00932 -0.00237 2.28776 R26 2.59897 -0.00077 -0.06049 0.04021 -0.01997 2.57900 R27 2.16243 -0.01214 -0.04171 -0.03286 -0.07307 2.08936 R28 2.15144 -0.01070 -0.02939 -0.03010 -0.05897 2.09247 A1 1.81366 0.00321 -0.01470 0.01988 0.00680 1.82046 A2 1.97714 -0.00353 -0.02935 -0.00322 -0.03155 1.94558 A3 1.95338 -0.00201 -0.00065 -0.00216 -0.00251 1.95087 A4 1.99810 -0.00127 0.02043 -0.01259 0.00862 2.00672 A5 2.00193 -0.00137 0.01350 -0.01280 0.00113 2.00305 A6 1.72696 0.00444 0.01205 0.00871 0.01546 1.74241 A7 2.44511 0.00482 0.03466 -0.01447 0.01840 2.46351 A8 2.09134 0.00495 0.00384 0.03111 0.03311 2.12445 A9 1.96384 -0.00612 -0.01569 -0.02938 -0.05228 1.91156 A10 2.22174 0.00109 0.00726 -0.00897 -0.00304 2.21870 A11 2.16584 -0.00315 -0.01024 -0.01565 -0.03186 2.13398 A12 1.87691 0.00382 -0.00275 0.01934 0.01293 1.88985 A13 2.20051 -0.00175 -0.01094 -0.00225 -0.01822 2.18229 A14 1.40349 0.00543 0.01258 -0.01853 -0.00390 1.39959 A15 2.09518 0.00388 0.00019 0.02639 0.02504 2.12022 A16 1.95384 -0.00482 -0.00948 -0.02585 -0.04244 1.91140 A17 2.22793 0.00086 0.00483 -0.00749 -0.00379 2.22414 A18 1.88148 0.00226 -0.00019 0.01332 0.00946 1.89095 A19 2.17054 -0.00086 -0.00838 0.01200 -0.00052 2.17002 A20 2.19257 -0.00234 -0.01461 -0.01710 -0.03548 2.15709 A21 1.41264 0.00587 -0.01128 -0.00547 -0.01321 1.39944 A22 1.99572 0.00233 0.01024 0.00963 0.01926 2.01498 A23 2.13387 -0.00253 -0.00331 -0.01158 -0.01593 2.11794 A24 2.15142 0.00022 -0.00692 0.00679 -0.00118 2.15023 A25 2.10309 0.00085 -0.01331 0.01974 0.00595 2.10904 A26 2.02575 -0.00104 0.01449 -0.02213 -0.00742 2.01833 A27 2.15327 0.00019 -0.00164 0.00291 0.00142 2.15469 A28 1.39204 0.00246 0.01772 0.00147 0.01807 1.41011 A29 1.50222 -0.00196 -0.03068 -0.03369 -0.06280 1.43942 A30 1.92040 -0.00068 0.02302 0.00734 0.02895 1.94935 A31 2.18246 -0.00466 -0.02058 -0.01519 -0.03565 2.14681 A32 2.11420 0.00241 0.00120 0.02081 0.02181 2.13601 A33 1.98352 0.00213 0.01826 -0.00377 0.01431 1.99783 A34 1.98157 0.00254 0.01192 0.01241 0.02390 2.00546 A35 2.12399 -0.00262 -0.00937 -0.00834 -0.01890 2.10508 A36 2.17459 0.00012 -0.00317 0.00236 -0.00197 2.17262 A37 2.11514 0.00061 0.00451 -0.00022 0.00381 2.11895 A38 2.12264 -0.00349 0.00108 -0.03976 -0.03970 2.08294 A39 2.03838 0.00305 -0.00931 0.03823 0.02836 2.06674 A40 2.15877 -0.00209 -0.00457 -0.01424 -0.01939 2.13938 A41 2.02475 0.00216 0.00978 0.00820 0.01732 2.04207 A42 2.08430 0.00018 -0.01330 0.01045 -0.00412 2.08017 A43 2.13525 -0.00450 0.00681 -0.04329 -0.03773 2.09752 A44 2.08339 -0.00363 0.02998 -0.04717 -0.01794 2.06545 D1 -2.72433 -0.00092 -0.00591 -0.02128 -0.02775 -2.75207 D2 -0.54531 -0.00239 -0.00932 -0.02502 -0.03120 -0.57651 D3 1.38910 -0.00020 -0.01237 -0.01746 -0.03215 1.35695 D4 -0.99998 -0.00024 0.03934 -0.00177 0.03519 -0.96479 D5 2.25307 0.00045 0.10320 0.06323 0.16097 2.41404 D6 1.07559 0.00041 0.01296 0.01281 0.02668 1.10227 D7 -1.95455 0.00109 0.07682 0.07781 0.15246 -1.80209 D8 -3.07047 0.00101 0.04521 -0.00294 0.04243 -3.02804 D9 0.18258 0.00169 0.10907 0.06206 0.16822 0.35079 D10 0.97582 0.00135 -0.02172 0.00671 -0.01323 0.96260 D11 -2.27664 0.00075 -0.08207 -0.05550 -0.13443 -2.41107 D12 -1.08476 -0.00041 -0.01159 -0.00868 -0.02105 -1.10581 D13 1.94596 -0.00100 -0.07193 -0.07088 -0.14225 1.80371 D14 3.06406 -0.00109 -0.04915 0.00693 -0.04214 3.02192 D15 -0.18841 -0.00168 -0.10950 -0.05528 -0.16334 -0.35175 D16 -1.85876 0.00230 0.00843 0.02373 0.03394 -1.82482 D17 0.35218 -0.00255 -0.00810 0.01692 0.01007 0.36225 D18 2.33766 -0.00105 0.00256 0.00113 0.00369 2.34135 D19 -2.97546 0.00292 0.04076 -0.05312 -0.00716 -2.98261 D20 -0.11854 -0.00094 -0.07328 -0.04764 -0.11588 -0.23442 D21 0.28773 0.00342 0.11055 0.01483 0.12467 0.41240 D22 -3.13854 -0.00043 -0.00349 0.02031 0.01595 -3.12259 D23 1.19251 -0.00037 -0.13295 -0.00182 -0.13000 1.06252 D24 -1.61135 0.00338 0.00168 -0.01112 -0.00707 -1.61842 D25 -0.01023 0.00011 -0.00127 0.00981 0.00875 -0.00148 D26 -2.87036 0.00378 0.11218 -0.01637 0.09727 -2.77309 D27 2.83947 -0.00411 -0.11811 0.01275 -0.10636 2.73311 D28 -0.02067 -0.00044 -0.00466 -0.01343 -0.01784 -0.03850 D29 -0.07427 0.00494 0.00616 0.02776 0.03774 -0.03653 D30 0.13368 0.00093 0.07472 0.03164 0.10301 0.23669 D31 2.98932 -0.00249 -0.03989 0.06428 0.02234 3.01166 D32 -3.12918 0.00047 0.00857 -0.03389 -0.02532 3.12868 D33 -0.27355 -0.00294 -0.10604 -0.00126 -0.10599 -0.37953 D34 1.60261 -0.00253 -0.02468 0.05332 0.02761 1.63022 D35 -1.20761 0.00102 0.10765 0.01648 0.12091 -1.08669 D36 0.07712 -0.00081 0.01033 -0.01217 -0.00402 0.07310 D37 -0.10021 0.00003 -0.01796 0.02159 0.00409 -0.09612 D38 2.99304 -0.00002 -0.03031 0.03316 0.00312 2.99616 D39 3.11006 -0.00028 -0.01790 -0.05512 -0.07174 3.03832 D40 -0.07988 -0.00033 -0.03024 -0.04355 -0.07271 -0.15258 D41 0.18628 0.00118 0.04588 -0.04598 0.00076 0.18704 D42 3.13876 0.00273 -0.01766 -0.01783 -0.03384 3.10492 D43 -3.02478 0.00137 0.04598 0.03078 0.07752 -2.94726 D44 -0.07229 0.00292 -0.01756 0.05893 0.04292 -0.02937 D45 1.24741 -0.00046 -0.04922 -0.01466 -0.06266 1.18475 D46 -0.10999 -0.00141 -0.03077 0.02181 -0.00939 -0.11938 D47 3.12028 0.00016 -0.01222 -0.00526 -0.01722 3.10306 D48 -1.84218 -0.00038 -0.03622 -0.02645 -0.06138 -1.90356 D49 3.08361 -0.00132 -0.01777 0.01002 -0.00811 3.07549 D50 0.03070 0.00024 0.00078 -0.01705 -0.01595 0.01475 D51 -1.06807 -0.00114 0.05071 -0.02534 0.02439 -1.04367 D52 1.99336 -0.00062 0.04188 0.05924 0.09854 2.09189 D53 0.23363 0.00171 0.05482 -0.04464 0.01151 0.24514 D54 -2.98813 0.00222 0.04598 0.03995 0.08566 -2.90247 D55 -2.99082 0.00029 0.03707 -0.01818 0.01937 -2.97145 D56 0.07061 0.00080 0.02823 0.06641 0.09351 0.16412 D57 -0.14262 -0.00096 -0.02843 0.01978 -0.00967 -0.15228 D58 3.13020 -0.00269 0.01598 0.03314 0.04449 -3.10849 D59 3.08184 -0.00135 -0.01903 -0.06711 -0.08624 2.99560 D60 0.07148 -0.00308 0.02537 -0.05374 -0.03208 0.03939 D61 -0.05905 -0.00080 -0.02105 0.02301 0.00160 -0.05744 D62 -3.00545 -0.00258 0.04316 -0.00569 0.03479 -2.97065 D63 2.95739 0.00039 -0.06299 0.00477 -0.05696 2.90043 D64 0.01099 -0.00139 0.00121 -0.02394 -0.02377 -0.01278 D65 -1.93291 0.00167 -0.05625 0.00009 -0.05178 -1.98469 D66 1.33442 0.00015 -0.01426 0.01534 0.00233 1.33674 D67 1.98796 -0.00126 0.03245 0.01547 0.04608 2.03405 D68 -1.33418 -0.00006 -0.02771 0.03950 0.01084 -1.32334 Item Value Threshold Converged? Maximum Force 0.017424 0.000450 NO RMS Force 0.004095 0.000300 NO Maximum Displacement 0.271316 0.001800 NO RMS Displacement 0.072686 0.001200 NO Predicted change in Energy=-2.102458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018979 -0.006754 -0.325254 2 1 0 0.028538 -0.018315 0.789202 3 1 0 1.033871 -0.018729 -0.642212 4 6 0 -0.854590 -1.142165 -0.852981 5 1 0 -0.645196 -2.172217 -0.592519 6 6 0 -1.650204 -0.687449 -1.892764 7 1 0 -2.431918 -1.290817 -2.325818 8 6 0 -0.819013 1.161429 -0.838258 9 1 0 -0.578122 2.176837 -0.558089 10 6 0 -1.626455 0.745739 -1.883488 11 1 0 -2.377452 1.369614 -2.342060 12 6 0 -2.071178 1.544857 1.589515 13 6 0 -1.306184 0.777353 2.644610 14 6 0 -1.205245 -0.552678 2.585066 15 6 0 -1.953638 -1.390540 1.574303 16 6 0 -2.550355 -0.628656 0.451122 17 6 0 -2.571901 0.735921 0.449434 18 1 0 -0.816579 1.384271 3.408069 19 1 0 -0.626473 -1.132381 3.317533 20 1 0 -3.141227 -1.165132 -0.314061 21 1 0 -3.166304 1.265600 -0.320118 22 8 0 -2.030877 -2.591577 1.705360 23 8 0 -2.259036 2.738070 1.689775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115528 0.000000 3 H 1.099591 1.749184 0.000000 4 C 1.505290 2.177090 2.207446 0.000000 5 H 2.269979 2.646198 2.731162 1.082909 0.000000 6 C 2.362484 3.234016 3.035676 1.385971 2.214772 7 H 3.387233 4.168508 4.057639 2.163171 2.640751 8 C 1.505948 2.181460 2.205535 2.303916 3.347207 9 H 2.266037 2.646115 2.725089 3.343527 4.349707 10 C 2.361847 3.235128 3.033564 2.285148 3.338253 11 H 3.394745 4.185683 4.056366 3.293250 4.313487 12 C 3.207080 2.737301 4.131191 3.829616 4.539971 13 C 3.330438 2.420147 4.112519 4.015176 4.428981 14 C 3.189862 2.243410 3.964097 3.505798 3.610208 15 C 3.044024 2.535430 3.964847 2.676061 2.649180 16 C 2.719813 2.671610 3.796587 2.199999 2.664844 17 C 2.769317 2.728846 3.842237 2.858784 3.640758 18 H 4.063104 3.088678 4.668764 4.953874 5.355621 19 H 3.860826 2.839478 4.435826 4.176760 4.046000 20 H 3.330225 3.546800 4.342047 2.349398 2.705906 21 H 3.394785 3.617464 4.403944 3.380133 4.271858 22 O 3.853885 3.420849 4.639324 3.166947 2.715920 23 O 4.075814 3.693465 4.886854 4.847092 5.650156 6 7 8 9 10 6 C 0.000000 7 H 1.078270 0.000000 8 C 2.284997 3.290564 0.000000 9 H 3.336893 4.311155 1.080545 0.000000 10 C 1.433415 2.234276 1.384654 2.214436 0.000000 11 H 2.227614 2.661038 2.175660 2.659277 1.078659 12 C 4.157725 4.847785 2.758445 2.690877 3.591395 13 C 4.780352 5.499979 3.537686 3.570142 4.539521 14 C 4.501901 5.115306 3.847920 4.209865 4.672396 15 C 3.550629 3.930603 3.690579 4.377821 4.077629 16 C 2.511480 2.857251 2.804363 3.574774 2.862335 17 C 2.891608 3.439373 2.216264 2.658289 2.517239 18 H 5.752025 6.530151 4.252171 4.051596 5.391122 19 H 5.328526 5.927238 4.750709 5.096441 5.619424 20 H 2.223429 2.136839 3.328716 4.218746 2.899839 21 H 2.930218 3.331280 2.406055 2.754210 2.255110 22 O 4.088657 4.254786 4.692937 5.474621 4.917425 23 O 4.993941 5.690941 3.309141 2.862402 4.139777 11 12 13 14 15 11 H 0.000000 12 C 3.947378 0.000000 13 C 5.134712 1.512450 0.000000 14 C 5.417180 2.478027 1.335185 0.000000 15 C 4.809986 2.937789 2.502901 1.511206 0.000000 16 C 3.438727 2.499942 2.887250 2.523650 1.482590 17 C 2.869113 1.484886 2.534276 2.844145 2.483831 18 H 5.958231 2.215163 1.091298 2.140133 3.514993 19 H 6.430933 3.498689 2.135864 1.098881 2.206097 20 H 3.334827 3.480323 3.986774 3.539500 2.242119 21 H 2.172868 2.219005 3.533843 3.948669 3.480585 22 O 5.673865 4.138252 3.571703 2.369105 1.210632 23 O 4.259388 1.212065 2.379926 3.569461 4.141500 16 17 18 19 20 16 C 0.000000 17 C 1.364748 0.000000 18 H 3.975096 3.500719 0.000000 19 H 3.488749 3.937161 2.525445 0.000000 20 H 1.105641 2.126278 5.075204 4.417413 0.000000 21 H 2.135981 1.107287 4.408477 5.043170 2.430870 22 O 2.386635 3.597540 4.492338 2.588572 2.710292 23 O 3.599163 2.375907 2.620303 4.505025 4.475334 21 22 23 21 H 0.000000 22 O 4.502174 0.000000 23 O 2.651598 5.334551 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.027281 -0.037707 1.470135 2 1 0 0.056510 0.166959 1.637210 3 1 0 -1.460907 -0.047129 2.480570 4 6 0 -1.637842 0.962920 0.525752 5 1 0 -1.579395 2.028532 0.709457 6 6 0 -2.488148 0.311100 -0.353469 7 1 0 -2.923140 0.805891 -1.207066 8 6 0 -1.241837 -1.301478 0.679737 9 1 0 -0.825255 -2.245383 1.000796 10 6 0 -2.241845 -1.097630 -0.256051 11 1 0 -2.499885 -1.814569 -1.019542 12 6 0 1.343706 -1.300854 -0.281506 13 6 0 2.160162 -0.339407 0.553074 14 6 0 1.867548 0.963056 0.579259 15 6 0 0.823803 1.590364 -0.315630 16 6 0 -0.079642 0.628061 -0.990784 17 6 0 0.149655 -0.716438 -0.943009 18 1 0 2.952907 -0.790083 1.152555 19 1 0 2.421003 1.678185 1.203614 20 1 0 -0.850617 1.005879 -1.687414 21 1 0 -0.446685 -1.389192 -1.589435 22 8 0 0.759935 2.792980 -0.439185 23 8 0 1.663290 -2.464355 -0.396539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1023443 0.9882843 0.6494395 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.9091930544 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995262 -0.001398 0.009187 0.096788 Ang= -11.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.662615218171E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0016 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 -0.000231877 0.000514486 0.011739460 2 1 0.007493450 0.001022488 -0.005277942 3 1 0.000506530 -0.000017533 -0.005076075 4 6 0.020205491 -0.013211267 -0.019869234 5 1 -0.001239510 0.001588593 -0.000451869 6 6 -0.002929889 -0.006078352 0.005277376 7 1 0.005621552 0.000413574 -0.013333154 8 6 0.019114586 0.013666341 -0.017639055 9 1 -0.001179920 -0.000704595 -0.000639293 10 6 -0.003584684 0.005553581 0.002278314 11 1 0.006090367 0.000206404 -0.011076004 12 6 0.000399077 -0.002005769 0.006156895 13 6 -0.001126896 0.000429288 -0.006718152 14 6 -0.005121592 -0.003623883 0.009424054 15 6 0.001699222 0.003953427 0.004989787 16 6 -0.018392213 -0.004062529 0.009753266 17 6 -0.016110539 0.005473534 0.007760503 18 1 -0.001059474 0.000320113 -0.000250834 19 1 -0.001577365 0.000874937 -0.002152147 20 1 -0.004893488 -0.003675262 0.014162127 21 1 -0.003648387 0.001585332 0.012080044 22 8 -0.000989142 -0.000955634 -0.000808661 23 8 0.000954701 -0.001267276 -0.000329406 ------------------------------------------------------------------- Cartesian Forces: Max 0.020205491 RMS 0.007672912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019632759 RMS 0.003540170 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= -2.29D-02 DEPred=-2.10D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.10D-01 DXNew= 1.4270D+00 2.7307D+00 Trust test= 1.09D+00 RLast= 9.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00780 0.00808 0.00962 0.01344 Eigenvalues --- 0.01389 0.01526 0.01634 0.01946 0.02085 Eigenvalues --- 0.02233 0.02448 0.02582 0.02966 0.03362 Eigenvalues --- 0.04023 0.04443 0.04830 0.06041 0.06468 Eigenvalues --- 0.06603 0.08157 0.09462 0.10235 0.11343 Eigenvalues --- 0.12781 0.14689 0.14808 0.15251 0.15333 Eigenvalues --- 0.15999 0.18586 0.19375 0.19639 0.21844 Eigenvalues --- 0.22598 0.24994 0.25017 0.27761 0.28257 Eigenvalues --- 0.29676 0.30455 0.31281 0.31526 0.31929 Eigenvalues --- 0.32246 0.33119 0.34059 0.34371 0.34412 Eigenvalues --- 0.35553 0.35912 0.36801 0.36971 0.37568 Eigenvalues --- 0.47590 0.51189 0.54305 0.64201 1.00349 Eigenvalues --- 1.008561000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-9.25248922D-03 EMin= 4.30455288D-03 Quartic linear search produced a step of 0.40686. Iteration 1 RMS(Cart)= 0.04195402 RMS(Int)= 0.01677512 Iteration 2 RMS(Cart)= 0.01761858 RMS(Int)= 0.00106624 Iteration 3 RMS(Cart)= 0.00013413 RMS(Int)= 0.00106305 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00106305 Iteration 1 RMS(Cart)= 0.00027946 RMS(Int)= 0.00017615 Iteration 2 RMS(Cart)= 0.00010201 RMS(Int)= 0.00019498 Iteration 3 RMS(Cart)= 0.00004070 RMS(Int)= 0.00021029 Iteration 4 RMS(Cart)= 0.00001700 RMS(Int)= 0.00021727 Iteration 5 RMS(Cart)= 0.00000724 RMS(Int)= 0.00022025 Iteration 6 RMS(Cart)= 0.00000310 RMS(Int)= 0.00022150 Iteration 7 RMS(Cart)= 0.00000133 RMS(Int)= 0.00022203 Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00022226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10804 0.00278 -0.03445 -0.00263 -0.03543 2.07262 R2 2.07793 0.00195 -0.00040 0.00556 0.00517 2.08309 R3 2.84459 0.00533 -0.00170 0.02169 0.01952 2.86410 R4 2.84583 0.00686 -0.01099 0.02987 0.01877 2.86460 R5 4.23943 0.01204 0.13117 0.11489 0.24847 4.48790 R6 2.04640 -0.00186 -0.00129 -0.00506 -0.00634 2.04006 R7 2.61911 -0.00086 0.01169 0.00674 0.01884 2.63795 R8 4.15740 0.01963 0.00000 0.00000 0.00000 4.15740 R9 2.03763 0.00062 0.00798 0.00159 0.00906 2.04669 R10 2.70876 0.00786 -0.02775 0.01707 -0.01109 2.69767 R11 4.03804 0.01383 0.17026 0.19158 0.36468 4.40272 R12 2.04193 -0.00109 -0.00015 -0.00292 -0.00307 2.03886 R13 2.61662 0.00049 0.01138 0.00874 0.02025 2.63687 R14 4.18813 0.01851 0.00000 0.00000 0.00000 4.18813 R15 2.03837 -0.00059 0.01162 -0.00556 0.00620 2.04457 R16 4.10612 0.01209 0.16425 0.16399 0.32757 4.43370 R17 2.85812 -0.00478 0.01143 -0.02248 -0.01127 2.84685 R18 2.80603 0.00034 0.00536 -0.00661 -0.00096 2.80507 R19 2.29047 -0.00142 0.00010 -0.00285 -0.00275 2.28772 R20 2.52313 -0.00132 0.00298 -0.01332 -0.01087 2.51227 R21 2.06225 -0.00047 -0.00095 -0.00232 -0.00327 2.05899 R22 2.85577 -0.00237 0.00874 -0.01329 -0.00529 2.85047 R23 2.07658 -0.00273 0.00086 -0.00965 -0.00879 2.06780 R24 2.80169 0.00065 0.01097 -0.00729 0.00325 2.80493 R25 2.28776 0.00092 -0.00096 -0.00110 -0.00206 2.28570 R26 2.57900 0.00987 -0.00812 0.01824 0.01122 2.59022 R27 2.08936 -0.00012 -0.02973 -0.00552 -0.03407 2.05529 R28 2.09247 -0.00076 -0.02399 -0.00444 -0.02877 2.06370 A1 1.82046 0.00306 0.00277 0.01743 0.02121 1.84166 A2 1.94558 0.00000 -0.01284 0.01015 -0.00239 1.94320 A3 1.95087 0.00029 -0.00102 0.03431 0.03253 1.98341 A4 2.00672 -0.00283 0.00351 -0.03560 -0.03216 1.97456 A5 2.00305 -0.00256 0.00046 -0.03393 -0.03372 1.96933 A6 1.74241 0.00183 0.00629 0.00876 0.01353 1.75594 A7 2.46351 -0.00179 0.00749 -0.01533 -0.00839 2.45512 A8 2.12445 0.00113 0.01347 0.00377 0.01649 2.14094 A9 1.91156 -0.00068 -0.02127 0.00013 -0.02362 1.88794 A10 2.21870 -0.00006 -0.00124 -0.00119 -0.00287 2.21582 A11 2.13398 -0.00044 -0.01296 0.01604 0.00291 2.13689 A12 1.88985 0.00101 0.00526 0.00606 0.01098 1.90083 A13 2.18229 0.00018 -0.00741 0.01127 0.00076 2.18305 A14 1.39959 0.00337 -0.00159 -0.03718 -0.03913 1.36046 A15 2.12022 0.00188 0.01019 0.00842 0.01719 2.13741 A16 1.91140 -0.00170 -0.01727 -0.00579 -0.02524 1.88616 A17 2.22414 0.00016 -0.00154 -0.00272 -0.00505 2.21909 A18 1.89095 0.00098 0.00385 0.00744 0.01016 1.90111 A19 2.17002 0.00088 -0.00021 0.00660 0.00544 2.17546 A20 2.15709 -0.00132 -0.01444 0.00564 -0.00853 2.14856 A21 1.39944 0.00169 -0.00537 -0.06467 -0.06984 1.32960 A22 2.01498 0.00134 0.00784 0.00949 0.01756 2.03254 A23 2.11794 -0.00087 -0.00648 -0.00441 -0.01158 2.10636 A24 2.15023 -0.00046 -0.00048 -0.00480 -0.00597 2.14427 A25 2.10904 0.00229 0.00242 0.00451 0.00676 2.11580 A26 2.01833 -0.00188 -0.00302 -0.00596 -0.00894 2.00939 A27 2.15469 -0.00037 0.00058 0.00209 0.00271 2.15740 A28 1.41011 -0.00136 0.00735 -0.03260 -0.02558 1.38453 A29 1.43942 0.00316 -0.02555 -0.00150 -0.02720 1.41222 A30 1.94935 -0.00121 0.01178 0.01596 0.02741 1.97677 A31 2.14681 -0.00067 -0.01450 -0.00541 -0.01984 2.12697 A32 2.13601 0.00122 0.00887 0.00783 0.01669 2.15269 A33 1.99783 -0.00061 0.00582 -0.00091 0.00456 2.00239 A34 2.00546 0.00178 0.00972 0.01221 0.02251 2.02798 A35 2.10508 0.00056 -0.00769 0.00153 -0.00706 2.09803 A36 2.17262 -0.00233 -0.00080 -0.01379 -0.01554 2.15708 A37 2.11895 -0.00228 0.00155 -0.00880 -0.00778 2.11117 A38 2.08294 0.00007 -0.01615 -0.01572 -0.03479 2.04815 A39 2.06674 0.00234 0.01154 0.01896 0.03228 2.09902 A40 2.13938 -0.00256 -0.00789 -0.01149 -0.01982 2.11956 A41 2.04207 0.00033 0.00705 -0.02594 -0.02117 2.02090 A42 2.08017 0.00229 -0.00168 0.02474 0.02272 2.10290 A43 2.09752 -0.00437 -0.01535 -0.04804 -0.06414 2.03338 A44 2.06545 -0.00189 -0.00730 -0.01787 -0.02513 2.04032 D1 -2.75207 -0.00022 -0.01129 -0.00929 -0.02042 -2.77250 D2 -0.57651 -0.00168 -0.01269 -0.03547 -0.04733 -0.62384 D3 1.35695 0.00072 -0.01308 0.00070 -0.01291 1.34404 D4 -0.96479 -0.00024 0.01432 0.01817 0.03129 -0.93350 D5 2.41404 -0.00182 0.06549 0.00736 0.07014 2.48419 D6 1.10227 0.00178 0.01085 0.02358 0.03485 1.13712 D7 -1.80209 0.00020 0.06203 0.01276 0.07371 -1.72838 D8 -3.02804 -0.00156 0.01726 -0.03013 -0.01279 -3.04083 D9 0.35079 -0.00315 0.06844 -0.04094 0.02607 0.37686 D10 0.96260 0.00064 -0.00538 0.00343 -0.00163 0.96096 D11 -2.41107 0.00203 -0.05469 0.00246 -0.05208 -2.46315 D12 -1.10581 -0.00177 -0.00856 -0.02089 -0.02905 -1.13486 D13 1.80371 -0.00038 -0.05787 -0.02186 -0.07950 1.72421 D14 3.02192 0.00176 -0.01715 0.03392 0.01744 3.03936 D15 -0.35175 0.00315 -0.06646 0.03295 -0.03301 -0.38476 D16 -1.82482 0.00116 0.01381 0.02556 0.03978 -1.78504 D17 0.36225 -0.00009 0.00410 0.02934 0.03513 0.39738 D18 2.34135 0.00041 0.00150 0.02825 0.03004 2.37139 D19 -2.98261 0.00048 -0.00291 -0.04713 -0.04666 -3.02928 D20 -0.23442 0.00239 -0.04715 0.03586 -0.00876 -0.24318 D21 0.41240 -0.00141 0.05072 -0.05955 -0.00880 0.40360 D22 -3.12259 0.00050 0.00649 0.02345 0.02909 -3.09350 D23 1.06252 0.00211 -0.05289 0.01244 -0.03964 1.02287 D24 -1.61842 -0.00027 -0.00288 -0.08387 -0.08621 -1.70462 D25 -0.00148 -0.00032 0.00356 -0.01433 -0.01182 -0.01330 D26 -2.77309 -0.00147 0.03957 -0.06901 -0.02991 -2.80300 D27 2.73311 0.00149 -0.04327 0.07283 0.02802 2.76113 D28 -0.03850 0.00034 -0.00726 0.01815 0.00993 -0.02857 D29 -0.03653 0.00142 0.01536 0.01958 0.03368 -0.00286 D30 0.23669 -0.00209 0.04191 -0.01394 0.02745 0.26414 D31 3.01166 -0.00039 0.00909 0.04049 0.04875 3.06041 D32 3.12868 -0.00034 -0.01030 -0.01315 -0.02248 3.10619 D33 -0.37953 0.00137 -0.04312 0.04129 -0.00119 -0.38072 D34 1.63022 -0.00060 0.01123 0.01284 0.02398 1.65420 D35 -1.08669 -0.00248 0.04920 -0.05034 -0.00092 -1.08762 D36 0.07310 -0.00256 -0.00164 0.00139 -0.00041 0.07269 D37 -0.09612 -0.00029 0.00166 -0.01927 -0.01773 -0.11385 D38 2.99616 0.00055 0.00127 -0.00532 -0.00443 2.99174 D39 3.03832 0.00036 -0.02919 0.02394 -0.00474 3.03358 D40 -0.15258 0.00120 -0.02958 0.03789 0.00856 -0.14402 D41 0.18704 0.00039 0.00031 0.01409 0.01453 0.20157 D42 3.10492 0.00101 -0.01377 -0.04769 -0.06002 3.04491 D43 -2.94726 -0.00027 0.03154 -0.03001 0.00125 -2.94601 D44 -0.02937 0.00035 0.01746 -0.09179 -0.07329 -0.10266 D45 1.18475 0.00279 -0.02549 -0.00372 -0.02926 1.15549 D46 -0.11938 -0.00038 -0.00382 0.01967 0.01543 -0.10395 D47 3.10306 0.00059 -0.00701 -0.00442 -0.01166 3.09140 D48 -1.90356 0.00191 -0.02497 -0.01858 -0.04341 -1.94696 D49 3.07549 -0.00126 -0.00330 0.00482 0.00129 3.07679 D50 0.01475 -0.00029 -0.00649 -0.01928 -0.02580 -0.01105 D51 -1.04367 -0.00031 0.00993 0.02596 0.03558 -1.00810 D52 2.09189 -0.00034 0.04009 0.01736 0.05620 2.14810 D53 0.24514 0.00048 0.00468 -0.01365 -0.00842 0.23673 D54 -2.90247 0.00045 0.03485 -0.02226 0.01221 -2.89027 D55 -2.97145 -0.00034 0.00788 0.00909 0.01715 -2.95430 D56 0.16412 -0.00037 0.03805 0.00049 0.03777 0.20189 D57 -0.15228 0.00012 -0.00393 0.00921 0.00509 -0.14719 D58 -3.10849 -0.00097 0.01810 0.04233 0.05671 -3.05178 D59 2.99560 0.00014 -0.03509 0.01812 -0.01635 2.97925 D60 0.03939 -0.00095 -0.01305 0.05124 0.03527 0.07466 D61 -0.05744 -0.00044 0.00065 -0.01034 -0.00961 -0.06706 D62 -2.97065 -0.00082 0.01416 0.05907 0.07408 -2.89658 D63 2.90043 0.00041 -0.02318 -0.04670 -0.06976 2.83067 D64 -0.01278 0.00004 -0.00967 0.02271 0.01393 0.00115 D65 -1.98469 -0.00140 -0.02107 -0.09039 -0.10741 -2.09209 D66 1.33674 -0.00197 0.00095 -0.05544 -0.05197 1.28477 D67 2.03405 0.00017 0.01875 0.01705 0.03486 2.06890 D68 -1.32334 0.00012 0.00441 -0.04712 -0.04454 -1.36789 Item Value Threshold Converged? Maximum Force 0.010213 0.000450 NO RMS Force 0.002337 0.000300 NO Maximum Displacement 0.220536 0.001800 NO RMS Displacement 0.055353 0.001200 NO Predicted change in Energy=-7.306021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035839 0.021214 -0.352775 2 1 0 0.045860 -0.006148 0.740617 3 1 0 1.001143 0.008421 -0.726440 4 6 0 -0.870318 -1.132333 -0.872460 5 1 0 -0.662516 -2.161459 -0.621163 6 6 0 -1.635808 -0.668039 -1.943492 7 1 0 -2.392499 -1.276356 -2.423484 8 6 0 -0.834229 1.199958 -0.873376 9 1 0 -0.592577 2.220427 -0.619765 10 6 0 -1.604746 0.759156 -1.949970 11 1 0 -2.323528 1.387709 -2.458762 12 6 0 -2.052217 1.512806 1.613553 13 6 0 -1.316101 0.758164 2.689729 14 6 0 -1.228254 -0.568124 2.664401 15 6 0 -1.964918 -1.395606 1.640739 16 6 0 -2.533545 -0.655760 0.486418 17 6 0 -2.536941 0.714659 0.459695 18 1 0 -0.844170 1.379443 3.450291 19 1 0 -0.664654 -1.147704 3.401818 20 1 0 -3.141167 -1.219267 -0.217968 21 1 0 -3.149227 1.253135 -0.266773 22 8 0 -2.080015 -2.590074 1.792369 23 8 0 -2.222254 2.708060 1.703165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096781 0.000000 3 H 1.102325 1.750723 0.000000 4 C 1.515619 2.170183 2.196590 0.000000 5 H 2.286661 2.646055 2.736279 1.079552 0.000000 6 C 2.359100 3.235822 2.981999 1.395941 2.219494 7 H 3.394904 4.191725 4.005922 2.177946 2.650398 8 C 1.515880 2.198687 2.193157 2.332571 3.375237 9 H 2.284246 2.686239 2.728423 3.373721 4.382444 10 C 2.357342 3.247991 2.975110 2.297420 3.344176 11 H 3.396471 4.218159 3.994598 3.313425 4.328086 12 C 3.187016 2.733344 4.130587 3.817579 4.519452 13 C 3.382158 2.497628 4.195467 4.057326 4.462440 14 C 3.297351 2.374896 4.098831 3.599422 3.695092 15 C 3.114936 2.604620 4.046276 2.753840 2.720108 16 C 2.720492 2.672068 3.795547 2.199999 2.644733 17 C 2.719649 2.696172 3.797858 2.821994 3.599136 18 H 4.118434 3.170860 4.767595 4.999588 5.398863 19 H 3.982303 2.981605 4.599349 4.279251 4.148744 20 H 3.346645 3.542271 4.350229 2.364883 2.682164 21 H 3.349360 3.578996 4.357313 3.354212 4.238959 22 O 3.949573 3.507449 4.752905 3.269509 2.831634 23 O 4.028205 3.665756 4.856060 4.817696 5.616716 6 7 8 9 10 6 C 0.000000 7 H 1.083062 0.000000 8 C 2.297192 3.311068 0.000000 9 H 3.344221 4.326732 1.078921 0.000000 10 C 1.427547 2.233400 1.395370 2.220190 0.000000 11 H 2.228130 2.665190 2.183280 2.659234 1.081942 12 C 4.193095 4.918626 2.786788 2.760251 3.669729 13 C 4.858291 5.607392 3.622582 3.689776 4.648668 14 C 4.626960 5.267223 3.974574 4.354980 4.816205 15 C 3.672108 4.088393 3.786317 4.479832 4.203084 16 C 2.590471 2.978685 2.860141 3.641902 2.966587 17 C 2.915339 3.506811 2.216264 2.685726 2.584077 18 H 5.823381 6.629617 4.327403 4.163641 5.488720 19 H 5.453948 6.077511 4.880323 5.246201 5.758604 20 H 2.355290 2.329821 3.406490 4.299796 3.045419 21 H 2.965254 3.409159 2.393744 2.756214 2.337218 22 O 4.224712 4.426841 4.798180 5.583169 5.044633 23 O 5.004005 5.738796 3.292347 2.879173 4.186279 11 12 13 14 15 11 H 0.000000 12 C 4.083260 0.000000 13 C 5.283768 1.506489 0.000000 14 C 5.592112 2.472543 1.329435 0.000000 15 C 4.968034 2.909850 2.481948 1.508405 0.000000 16 C 3.590816 2.490942 2.887201 2.540684 1.484307 17 C 3.002655 1.484381 2.542714 2.866867 2.485014 18 H 6.091427 2.202447 1.089570 2.134985 3.497350 19 H 6.597468 3.493070 2.136302 1.094231 2.203075 20 H 3.533556 3.464752 3.961792 3.520124 2.206683 21 H 2.346211 2.192370 3.513723 3.949545 3.472322 22 O 5.827021 4.106869 3.549580 2.360978 1.209542 23 O 4.367519 1.210609 2.365696 3.556036 4.112201 16 17 18 19 20 16 C 0.000000 17 C 1.370683 0.000000 18 H 3.972479 3.500154 0.000000 19 H 3.497759 3.953472 2.533979 0.000000 20 H 1.087614 2.136442 5.048328 4.386466 0.000000 21 H 2.142485 1.092065 4.375592 5.039414 2.472897 22 O 2.377555 3.592501 4.475834 2.583410 2.654545 23 O 3.590635 2.370420 2.591677 4.492043 4.467555 21 22 23 21 H 0.000000 22 O 4.489269 0.000000 23 O 2.618538 5.300793 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.065600 0.054339 1.446207 2 1 0 0.010596 0.104439 1.651682 3 1 0 -1.556117 0.087821 2.432813 4 6 0 -1.503896 1.175184 0.524955 5 1 0 -1.294250 2.214043 0.730512 6 6 0 -2.472474 0.670525 -0.344427 7 1 0 -2.871768 1.249257 -1.168234 8 6 0 -1.472524 -1.154913 0.627665 9 1 0 -1.232456 -2.163605 0.925957 10 6 0 -2.460187 -0.755198 -0.273338 11 1 0 -2.873123 -1.412203 -1.027278 12 6 0 1.142484 -1.453377 -0.288217 13 6 0 2.115014 -0.659214 0.544249 14 6 0 2.059045 0.668237 0.590496 15 6 0 1.114027 1.456326 -0.281938 16 6 0 0.044399 0.679959 -0.957452 17 6 0 0.039652 -0.690321 -0.924528 18 1 0 2.825912 -1.253237 1.117766 19 1 0 2.717662 1.276447 1.217908 20 1 0 -0.594204 1.213670 -1.657624 21 1 0 -0.603137 -1.258544 -1.600213 22 8 0 1.259203 2.649931 -0.413179 23 8 0 1.269702 -2.650852 -0.412486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1131109 0.9537537 0.6321949 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.9039210181 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997008 -0.009118 0.002876 0.076704 Ang= -8.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.573375984586E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0014 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 -0.002473696 -0.001270328 0.002855620 2 1 0.006252052 0.002378601 0.002760791 3 1 0.000816182 0.000039550 -0.003460863 4 6 0.013403527 -0.000864072 -0.022873508 5 1 -0.000983600 0.001711186 0.000716922 6 6 -0.003503856 -0.010174181 0.011029421 7 1 0.007365149 0.002052319 -0.009825699 8 6 0.013935032 -0.001029843 -0.020116044 9 1 -0.001743136 -0.001618581 0.001025352 10 6 -0.004415786 0.009321752 0.010921155 11 1 0.006865076 -0.001512208 -0.008677443 12 6 0.003006089 -0.000726116 0.003664433 13 6 -0.000301631 0.004706097 -0.003734784 14 6 -0.003557739 -0.007159057 0.003056714 15 6 0.002690382 0.002957265 0.004261720 16 6 -0.008818331 0.002876975 0.008850272 17 6 -0.014969156 0.000422756 0.011543629 18 1 0.000141064 0.000983944 0.000857389 19 1 -0.001009099 0.000125802 -0.000296160 20 1 -0.006244728 -0.004480669 0.004559890 21 1 -0.005043341 0.002398988 0.004203955 22 8 -0.000759341 -0.004385904 -0.001085464 23 8 -0.000651113 0.003245723 -0.000237296 ------------------------------------------------------------------- Cartesian Forces: Max 0.022873508 RMS 0.006583219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015251111 RMS 0.002892289 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= -8.92D-03 DEPred=-7.31D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-01 DXNew= 2.4000D+00 1.9809D+00 Trust test= 1.22D+00 RLast= 6.60D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00458 0.00785 0.00807 0.00896 0.01200 Eigenvalues --- 0.01382 0.01522 0.01578 0.01657 0.01920 Eigenvalues --- 0.02180 0.02315 0.02624 0.03227 0.03439 Eigenvalues --- 0.04073 0.04429 0.04856 0.05958 0.06363 Eigenvalues --- 0.06769 0.08537 0.09387 0.10348 0.11292 Eigenvalues --- 0.12707 0.14655 0.14934 0.15094 0.15147 Eigenvalues --- 0.16013 0.18659 0.19664 0.19881 0.21768 Eigenvalues --- 0.22601 0.24970 0.25032 0.27895 0.28977 Eigenvalues --- 0.29690 0.30622 0.31487 0.31922 0.32175 Eigenvalues --- 0.32573 0.33117 0.34209 0.34374 0.34684 Eigenvalues --- 0.35647 0.36036 0.36553 0.36979 0.37039 Eigenvalues --- 0.47641 0.52167 0.54115 0.64616 1.00390 Eigenvalues --- 1.013291000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-7.39195364D-03 EMin= 4.57756610D-03 Quartic linear search produced a step of 0.70403. Iteration 1 RMS(Cart)= 0.04266382 RMS(Int)= 0.02501607 Iteration 2 RMS(Cart)= 0.02590667 RMS(Int)= 0.00114430 Iteration 3 RMS(Cart)= 0.00042455 RMS(Int)= 0.00109872 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00109872 Iteration 1 RMS(Cart)= 0.00009560 RMS(Int)= 0.00006112 Iteration 2 RMS(Cart)= 0.00004071 RMS(Int)= 0.00006814 Iteration 3 RMS(Cart)= 0.00001744 RMS(Int)= 0.00007467 Iteration 4 RMS(Cart)= 0.00000749 RMS(Int)= 0.00007792 Iteration 5 RMS(Cart)= 0.00000321 RMS(Int)= 0.00007938 Iteration 6 RMS(Cart)= 0.00000138 RMS(Int)= 0.00008002 Iteration 7 RMS(Cart)= 0.00000059 RMS(Int)= 0.00008030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07262 0.00693 -0.02494 0.01722 -0.00650 2.06612 R2 2.08309 0.00194 0.00364 0.00648 0.01012 2.09321 R3 2.86410 0.00026 0.01374 -0.00252 0.01116 2.87527 R4 2.86460 -0.00115 0.01321 -0.00963 0.00422 2.86882 R5 4.48790 0.00656 0.17493 0.08627 0.26232 4.75022 R6 2.04006 -0.00165 -0.00447 -0.00447 -0.00894 2.03112 R7 2.63795 -0.00739 0.01326 -0.01256 0.00068 2.63862 R8 4.15740 0.01525 0.00000 0.00000 0.00000 4.15740 R9 2.04669 -0.00276 0.00638 -0.01459 -0.00852 2.03818 R10 2.69767 0.00454 -0.00781 0.00459 -0.00385 2.69382 R11 4.40272 0.00801 0.25675 0.17144 0.42880 4.83153 R12 2.03886 -0.00168 -0.00216 -0.00531 -0.00747 2.03140 R13 2.63687 -0.00718 0.01426 -0.01386 0.00120 2.63807 R14 4.18813 0.01374 0.00000 0.00000 0.00000 4.18813 R15 2.04457 -0.00166 0.00437 -0.00651 -0.00181 2.04276 R16 4.43370 0.00754 0.23062 0.17670 0.40607 4.83977 R17 2.84685 -0.00089 -0.00793 -0.00019 -0.00926 2.83759 R18 2.80507 0.00282 -0.00067 0.00736 0.00648 2.81155 R19 2.28772 0.00328 -0.00194 0.00495 0.00302 2.29073 R20 2.51227 0.00652 -0.00765 0.01300 0.00450 2.51676 R21 2.05899 0.00122 -0.00230 0.00497 0.00267 2.06166 R22 2.85047 -0.00127 -0.00373 -0.00325 -0.00748 2.84299 R23 2.06780 -0.00079 -0.00619 -0.00171 -0.00790 2.05990 R24 2.80493 0.00244 0.00228 0.00650 0.00889 2.81383 R25 2.28570 0.00427 -0.00145 0.00545 0.00400 2.28970 R26 2.59022 0.00704 0.00790 0.01707 0.02623 2.61645 R27 2.05529 0.00564 -0.02398 0.02541 0.00177 2.05707 R28 2.06370 0.00325 -0.02025 0.01270 -0.00802 2.05568 A1 1.84166 0.00122 0.01493 0.02032 0.03587 1.87753 A2 1.94320 0.00258 -0.00168 0.02361 0.02159 1.96479 A3 1.98341 -0.00017 0.02290 -0.00782 0.01560 1.99901 A4 1.97456 -0.00128 -0.02264 -0.00953 -0.03330 1.94126 A5 1.96933 -0.00082 -0.02374 -0.00872 -0.03376 1.93557 A6 1.75594 -0.00161 0.00953 -0.01944 -0.01088 1.74507 A7 2.45512 -0.00213 -0.00591 -0.03407 -0.03985 2.41527 A8 2.14094 -0.00134 0.01161 -0.01309 -0.00210 2.13884 A9 1.88794 0.00182 -0.01663 0.00855 -0.00850 1.87945 A10 2.21582 -0.00012 -0.00202 -0.00044 -0.00290 2.21293 A11 2.13689 0.00207 0.00205 0.02440 0.02638 2.16327 A12 1.90083 -0.00059 0.00773 -0.00749 0.00066 1.90148 A13 2.18305 -0.00061 0.00054 -0.00239 -0.00525 2.17781 A14 1.36046 0.00114 -0.02755 -0.06324 -0.09138 1.26908 A15 2.13741 -0.00111 0.01211 -0.01046 0.00077 2.13818 A16 1.88616 0.00229 -0.01777 0.01486 -0.00298 1.88318 A17 2.21909 -0.00079 -0.00355 -0.00256 -0.00655 2.21254 A18 1.90111 -0.00079 0.00715 -0.00875 -0.00258 1.89853 A19 2.17546 -0.00043 0.00383 0.00802 0.00745 2.18291 A20 2.14856 0.00219 -0.00601 0.02962 0.02375 2.17231 A21 1.32960 0.00307 -0.04917 -0.02742 -0.07632 1.25328 A22 2.03254 -0.00096 0.01236 -0.00252 0.00963 2.04217 A23 2.10636 0.00107 -0.00815 0.00492 -0.00366 2.10270 A24 2.14427 -0.00010 -0.00420 -0.00210 -0.00672 2.13754 A25 2.11580 0.00135 0.00476 0.00812 0.01231 2.12811 A26 2.00939 -0.00102 -0.00630 -0.00489 -0.01117 1.99821 A27 2.15740 -0.00030 0.00191 -0.00245 -0.00054 2.15686 A28 1.38453 0.00093 -0.01801 0.00609 -0.01175 1.37278 A29 1.41222 0.00106 -0.01915 -0.03076 -0.05098 1.36124 A30 1.97677 -0.00156 0.01930 0.01056 0.02996 2.00673 A31 2.12697 0.00023 -0.01396 0.00262 -0.01174 2.11523 A32 2.15269 0.00013 0.01175 0.00042 0.01167 2.16436 A33 2.00239 -0.00039 0.00321 -0.00227 0.00111 2.00350 A34 2.02798 -0.00029 0.01585 0.00274 0.01904 2.04701 A35 2.09803 0.00197 -0.00497 0.00716 0.00183 2.09985 A36 2.15708 -0.00168 -0.01094 -0.01002 -0.02140 2.13568 A37 2.11117 -0.00010 -0.00548 -0.00108 -0.00861 2.10256 A38 2.04815 -0.00119 -0.02449 -0.02244 -0.05028 1.99787 A39 2.09902 0.00131 0.02273 0.00840 0.03025 2.12927 A40 2.11956 -0.00011 -0.01396 0.00688 -0.00756 2.11200 A41 2.02090 0.00071 -0.01491 0.00929 -0.00904 2.01186 A42 2.10290 -0.00011 0.01600 -0.00023 0.01755 2.12044 A43 2.03338 -0.00272 -0.04516 -0.02413 -0.06930 1.96408 A44 2.04032 -0.00372 -0.01769 -0.03927 -0.05679 1.98354 D1 -2.77250 -0.00057 -0.01438 -0.02836 -0.04264 -2.81514 D2 -0.62384 0.00017 -0.03332 -0.01302 -0.04653 -0.67037 D3 1.34404 -0.00029 -0.00909 -0.02699 -0.03627 1.30778 D4 -0.93350 -0.00085 0.02203 0.00484 0.02706 -0.90644 D5 2.48419 -0.00217 0.04938 0.02182 0.07104 2.55523 D6 1.13712 0.00165 0.02454 0.04095 0.06507 1.20219 D7 -1.72838 0.00034 0.05189 0.05793 0.10905 -1.61933 D8 -3.04083 -0.00090 -0.00900 0.01432 0.00521 -3.03561 D9 0.37686 -0.00222 0.01835 0.03130 0.04919 0.42605 D10 0.96096 -0.00087 -0.00115 -0.03761 -0.03876 0.92221 D11 -2.46315 0.00037 -0.03667 -0.03131 -0.06822 -2.53136 D12 -1.13486 -0.00174 -0.02045 -0.05208 -0.07186 -1.20672 D13 1.72421 -0.00050 -0.05597 -0.04578 -0.10132 1.62289 D14 3.03936 0.00113 0.01228 -0.02501 -0.01252 3.02683 D15 -0.38476 0.00237 -0.02324 -0.01871 -0.04198 -0.42674 D16 -1.78504 0.00034 0.02801 -0.00220 0.02458 -1.76046 D17 0.39738 -0.00008 0.02473 0.00913 0.03506 0.43243 D18 2.37139 -0.00009 0.02115 -0.00551 0.01502 2.38641 D19 -3.02928 -0.00109 -0.03285 -0.07392 -0.10632 -3.13559 D20 -0.24318 0.00106 -0.00617 -0.03576 -0.04136 -0.28455 D21 0.40360 -0.00225 -0.00620 -0.05354 -0.06003 0.34356 D22 -3.09350 -0.00010 0.02048 -0.01538 0.00492 -3.08858 D23 1.02287 0.00319 -0.02791 0.05219 0.02379 1.04666 D24 -1.70462 0.00055 -0.06069 0.00741 -0.05412 -1.75875 D25 -0.01330 0.00040 -0.00832 0.02257 0.01359 0.00029 D26 -2.80300 -0.00288 -0.02106 -0.06730 -0.08861 -2.89161 D27 2.76113 0.00329 0.01973 0.06870 0.08722 2.84835 D28 -0.02857 0.00002 0.00699 -0.02116 -0.01498 -0.04355 D29 -0.00286 0.00239 0.02371 -0.02530 -0.00297 -0.00582 D30 0.26414 -0.00153 0.01933 0.00123 0.02095 0.28509 D31 3.06041 0.00106 0.03432 0.08432 0.11846 -3.10432 D32 3.10619 -0.00024 -0.01583 0.00647 -0.00855 3.09764 D33 -0.38072 0.00234 -0.00084 0.08956 0.08895 -0.29177 D34 1.65420 0.00114 0.01688 0.09295 0.11149 1.76569 D35 -1.08762 -0.00191 -0.00065 -0.00103 -0.00058 -1.08820 D36 0.07269 0.00025 -0.00029 -0.00340 -0.00108 0.07162 D37 -0.11385 0.00002 -0.01248 0.02319 0.01081 -0.10305 D38 2.99174 0.00090 -0.00312 0.04635 0.04294 3.03468 D39 3.03358 -0.00026 -0.00334 -0.03291 -0.03609 2.99749 D40 -0.14402 0.00062 0.00603 -0.00975 -0.00396 -0.14797 D41 0.20157 -0.00107 0.01023 -0.08224 -0.07234 0.12923 D42 3.04491 0.00070 -0.04225 -0.02421 -0.06586 2.97905 D43 -2.94601 -0.00077 0.00088 -0.02478 -0.02442 -2.97042 D44 -0.10266 0.00100 -0.05160 0.03325 -0.01793 -0.12060 D45 1.15549 0.00228 -0.02060 0.00421 -0.01707 1.13842 D46 -0.10395 0.00039 0.01087 0.03914 0.05005 -0.05389 D47 3.09140 0.00100 -0.00821 0.02074 0.01212 3.10351 D48 -1.94696 0.00134 -0.03056 -0.02093 -0.05199 -1.99895 D49 3.07679 -0.00055 0.00091 0.01399 0.01514 3.09193 D50 -0.01105 0.00006 -0.01817 -0.00441 -0.02280 -0.03385 D51 -1.00810 -0.00202 0.02505 -0.03163 -0.00636 -1.01446 D52 2.14810 -0.00196 0.03957 -0.02248 0.01662 2.16472 D53 0.23673 -0.00020 -0.00593 -0.04693 -0.05282 0.18391 D54 -2.89027 -0.00015 0.00859 -0.03779 -0.02983 -2.92010 D55 -2.95430 -0.00075 0.01207 -0.02995 -0.01782 -2.97213 D56 0.20189 -0.00070 0.02659 -0.02080 0.00516 0.20705 D57 -0.14719 -0.00069 0.00358 -0.01215 -0.00829 -0.15549 D58 -3.05178 -0.00094 0.03992 0.05775 0.09342 -2.95836 D59 2.97925 -0.00071 -0.01151 -0.02148 -0.03156 2.94769 D60 0.07466 -0.00097 0.02483 0.04843 0.07015 0.14482 D61 -0.06706 0.00120 -0.00677 0.07511 0.06834 0.00129 D62 -2.89658 -0.00080 0.05215 0.01272 0.06626 -2.83031 D63 2.83067 0.00111 -0.04911 -0.00101 -0.05244 2.77824 D64 0.00115 -0.00088 0.00981 -0.06340 -0.05452 -0.05336 D65 -2.09209 0.00104 -0.07562 0.02437 -0.04818 -2.14028 D66 1.28477 0.00099 -0.03659 0.09507 0.06102 1.34579 D67 2.06890 -0.00037 0.02454 0.01363 0.03676 2.10567 D68 -1.36789 0.00138 -0.03136 0.07235 0.03865 -1.32924 Item Value Threshold Converged? Maximum Force 0.007274 0.000450 NO RMS Force 0.002073 0.000300 NO Maximum Displacement 0.256816 0.001800 NO RMS Displacement 0.059455 0.001200 NO Predicted change in Energy=-6.100565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043769 0.019190 -0.388827 2 1 0 0.088026 -0.005526 0.696262 3 1 0 0.964141 0.019434 -0.848249 4 6 0 -0.882750 -1.141807 -0.901895 5 1 0 -0.665826 -2.165264 -0.655478 6 6 0 -1.617053 -0.682963 -1.997300 7 1 0 -2.305586 -1.293918 -2.559385 8 6 0 -0.870856 1.186402 -0.896972 9 1 0 -0.649252 2.206518 -0.640426 10 6 0 -1.610327 0.742528 -1.994692 11 1 0 -2.267087 1.367842 -2.583061 12 6 0 -2.022988 1.524458 1.660960 13 6 0 -1.322930 0.758060 2.746002 14 6 0 -1.260217 -0.572266 2.740712 15 6 0 -1.950874 -1.380665 1.676359 16 6 0 -2.498164 -0.641574 0.505301 17 6 0 -2.531622 0.742581 0.501852 18 1 0 -0.875441 1.380151 3.522532 19 1 0 -0.732645 -1.160748 3.491424 20 1 0 -3.139588 -1.235683 -0.143202 21 1 0 -3.168101 1.293910 -0.186830 22 8 0 -2.081068 -2.578304 1.806062 23 8 0 -2.194540 2.719924 1.765218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093343 0.000000 3 H 1.107679 1.775870 0.000000 4 C 1.521526 2.188069 2.182285 0.000000 5 H 2.286897 2.657059 2.732556 1.074822 0.000000 6 C 2.356995 3.259063 2.911399 1.396299 2.214167 7 H 3.398734 4.241293 3.917142 2.189720 2.659496 8 C 1.518114 2.208742 2.175179 2.328245 3.366604 9 H 2.283488 2.687648 2.725723 3.366626 4.371839 10 C 2.357143 3.268825 2.909482 2.296583 3.337788 11 H 3.402450 4.264580 3.907507 3.322806 4.331564 12 C 3.222540 2.779905 4.181407 3.870056 4.563093 13 C 3.465449 2.602940 4.323761 4.136473 4.532955 14 C 3.409337 2.513708 4.263627 3.706135 3.798032 15 C 3.140324 2.647397 4.102589 2.800952 2.775681 16 C 2.694462 2.670094 3.775790 2.199999 2.650755 17 C 2.739711 2.731302 3.816553 2.870575 3.643648 18 H 4.224053 3.291834 4.933491 5.092728 5.483582 19 H 4.113776 3.133843 4.806733 4.395923 4.267355 20 H 3.349497 3.554641 4.348908 2.382801 2.691848 21 H 3.380409 3.615349 4.374608 3.415679 4.294985 22 O 3.964228 3.543418 4.802803 3.291280 2.869267 23 O 4.069360 3.712257 4.909188 4.873115 5.662314 6 7 8 9 10 6 C 0.000000 7 H 1.078556 0.000000 8 C 2.293918 3.312711 0.000000 9 H 3.335693 4.321909 1.074970 0.000000 10 C 1.425510 2.224720 1.396005 2.213813 0.000000 11 H 2.229677 2.662143 2.196651 2.663568 1.080985 12 C 4.291895 5.082757 2.825722 2.765635 3.761049 13 C 4.966083 5.772639 3.695823 3.744299 4.749423 14 C 4.752720 5.450194 4.059219 4.418938 4.926998 15 C 3.754197 4.251455 3.791873 4.464257 4.254472 16 C 2.653504 3.139258 2.820637 3.583684 2.992316 17 C 3.019002 3.683693 2.216264 2.644093 2.661111 18 H 5.939274 6.796005 4.423751 4.250208 5.602355 19 H 5.580014 6.253333 4.978578 5.330818 5.872840 20 H 2.461969 2.556734 3.403205 4.277587 3.111265 21 H 3.097028 3.615218 2.406905 2.717205 2.449295 22 O 4.274716 4.556006 4.789991 5.561468 5.069049 23 O 5.105848 5.901310 3.345308 2.904931 4.288161 11 12 13 14 15 11 H 0.000000 12 C 4.253918 0.000000 13 C 5.446299 1.501587 0.000000 14 C 5.755029 2.478697 1.331814 0.000000 15 C 5.079068 2.906058 2.472366 1.504448 0.000000 16 C 3.691764 2.500607 2.891521 2.556243 1.489012 17 C 3.158736 1.487808 2.548997 2.890984 2.494976 18 H 6.262195 2.191607 1.090982 2.138043 3.490990 19 H 6.756304 3.496558 2.141475 1.090051 2.197022 20 H 3.673214 3.481404 3.952563 3.505584 2.178270 21 H 2.561096 2.186039 3.506180 3.961457 3.479435 22 O 5.905173 4.105738 3.548180 2.360414 1.211657 23 O 4.554220 1.212205 2.360202 3.558520 4.108783 16 17 18 19 20 16 C 0.000000 17 C 1.384563 0.000000 18 H 3.977975 3.503419 0.000000 19 H 3.507639 3.974484 2.545098 0.000000 20 H 1.088552 2.167774 5.040491 4.359988 0.000000 21 H 2.161934 1.087820 4.361548 5.048401 2.530130 22 O 2.369994 3.596142 4.479862 2.582277 2.592822 23 O 3.602673 2.370571 2.573552 4.491831 4.492440 21 22 23 21 H 0.000000 22 O 4.488575 0.000000 23 O 2.606115 5.299601 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.112297 0.015210 1.430733 2 1 0 -0.052593 0.102753 1.685216 3 1 0 -1.684778 0.011345 2.378997 4 6 0 -1.584868 1.127637 0.506491 5 1 0 -1.419275 2.167608 0.721620 6 6 0 -2.562211 0.593134 -0.335387 7 1 0 -3.071984 1.157031 -1.100524 8 6 0 -1.459241 -1.195933 0.583719 9 1 0 -1.176952 -2.195266 0.861581 10 6 0 -2.485631 -0.829552 -0.288702 11 1 0 -2.960311 -1.500507 -0.990860 12 6 0 1.229160 -1.416809 -0.257955 13 6 0 2.184061 -0.576608 0.540163 14 6 0 2.101766 0.752433 0.564776 15 6 0 1.083694 1.485597 -0.265503 16 6 0 0.024341 0.671200 -0.922532 17 6 0 0.097400 -0.711426 -0.917595 18 1 0 2.935055 -1.144971 1.090811 19 1 0 2.754373 1.392809 1.158270 20 1 0 -0.575725 1.214520 -1.650317 21 1 0 -0.483008 -1.313637 -1.613167 22 8 0 1.164612 2.685482 -0.413293 23 8 0 1.415158 -2.608107 -0.383067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1235288 0.9196868 0.6141282 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.7404241912 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 0.001237 0.002188 -0.018649 Ang= 2.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.508764133673E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0012 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 -0.005693835 -0.002046859 0.000201276 2 1 0.005339406 0.001918883 0.002879640 3 1 0.000392805 -0.000094627 -0.000044193 4 6 0.012430584 0.002748793 -0.018571230 5 1 -0.001173169 -0.000340981 0.001932030 6 6 -0.005414252 -0.007736413 0.011088131 7 1 0.004987192 0.000672637 -0.006594809 8 6 0.011585607 0.000450897 -0.017450732 9 1 -0.000821339 0.000402270 0.001524207 10 6 -0.002952709 0.008365619 0.008626859 11 1 0.004956443 -0.001789995 -0.004230339 12 6 -0.001958336 -0.000757800 0.001126789 13 6 0.001317610 0.001396149 -0.000720156 14 6 -0.001664081 -0.001216951 -0.002718180 15 6 0.000999084 0.000205591 0.001953668 16 6 -0.011300470 0.012005461 0.012357323 17 6 -0.005408769 -0.014415411 0.006914245 18 1 0.000746273 0.000239661 0.000831716 19 1 -0.000498870 -0.000133118 0.001514178 20 1 -0.003419899 -0.000130769 0.000215299 21 1 -0.004001008 0.001082230 0.001291365 22 8 0.000589085 -0.002680014 -0.000852045 23 8 0.000962646 0.001854747 -0.001275043 ------------------------------------------------------------------- Cartesian Forces: Max 0.018571230 RMS 0.005768262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010552100 RMS 0.002117761 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.46D-03 DEPred=-6.10D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.04D-01 DXNew= 3.3314D+00 2.4131D+00 Trust test= 1.06D+00 RLast= 8.04D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.00672 0.00792 0.00917 0.01318 Eigenvalues --- 0.01416 0.01471 0.01597 0.01698 0.01849 Eigenvalues --- 0.02244 0.02385 0.02652 0.03136 0.03755 Eigenvalues --- 0.03930 0.04412 0.04876 0.06001 0.06094 Eigenvalues --- 0.06992 0.08510 0.09695 0.10335 0.11364 Eigenvalues --- 0.12341 0.14506 0.14758 0.15138 0.15327 Eigenvalues --- 0.16038 0.18907 0.19915 0.20001 0.21721 Eigenvalues --- 0.22673 0.24915 0.24990 0.27989 0.28940 Eigenvalues --- 0.29620 0.30562 0.31635 0.32050 0.32240 Eigenvalues --- 0.32628 0.33123 0.34265 0.34388 0.34674 Eigenvalues --- 0.35585 0.36068 0.36106 0.36972 0.37032 Eigenvalues --- 0.47459 0.53295 0.53756 0.65184 1.00389 Eigenvalues --- 1.009891000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-4.45569757D-03 EMin= 4.66015675D-03 Quartic linear search produced a step of 0.43114. Iteration 1 RMS(Cart)= 0.04546192 RMS(Int)= 0.01202941 Iteration 2 RMS(Cart)= 0.01249425 RMS(Int)= 0.00082175 Iteration 3 RMS(Cart)= 0.00007256 RMS(Int)= 0.00082035 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00082035 Iteration 1 RMS(Cart)= 0.00010878 RMS(Int)= 0.00005975 Iteration 2 RMS(Cart)= 0.00003307 RMS(Int)= 0.00006562 Iteration 3 RMS(Cart)= 0.00001097 RMS(Int)= 0.00006951 Iteration 4 RMS(Cart)= 0.00000400 RMS(Int)= 0.00007096 Iteration 5 RMS(Cart)= 0.00000157 RMS(Int)= 0.00007149 Iteration 6 RMS(Cart)= 0.00000065 RMS(Int)= 0.00007169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06612 0.00442 -0.00280 0.00556 0.00276 2.06888 R2 2.09321 0.00038 0.00436 0.00234 0.00670 2.09991 R3 2.87527 -0.00155 0.00481 -0.00717 -0.00231 2.87295 R4 2.86882 0.00001 0.00182 -0.00133 0.00003 2.86885 R5 4.75022 0.00300 0.11309 0.05963 0.17195 4.92217 R6 2.03112 0.00053 -0.00385 0.00117 -0.00268 2.02844 R7 2.63862 -0.00606 0.00029 -0.01354 -0.01257 2.62605 R8 4.15740 0.01042 0.00000 0.00000 0.00000 4.15740 R9 2.03818 -0.00084 -0.00367 -0.00260 -0.00639 2.03179 R10 2.69382 0.00329 -0.00166 0.00877 0.00765 2.70147 R11 4.83153 0.00432 0.18487 0.14543 0.33040 5.16193 R12 2.03140 0.00058 -0.00322 0.00149 -0.00173 2.02967 R13 2.63807 -0.00518 0.00052 -0.01053 -0.00973 2.62834 R14 4.18813 0.01055 0.00000 0.00000 0.00000 4.18813 R15 2.04276 -0.00268 -0.00078 -0.00920 -0.00920 2.03357 R16 4.83977 0.00314 0.17507 0.10364 0.27719 5.11696 R17 2.83759 0.00004 -0.00399 0.00393 -0.00013 2.83746 R18 2.81155 0.00048 0.00279 0.00384 0.00663 2.81818 R19 2.29073 0.00158 0.00130 0.00267 0.00397 2.29471 R20 2.51676 0.00105 0.00194 0.00503 0.00694 2.52371 R21 2.06166 0.00103 0.00115 0.00416 0.00531 2.06697 R22 2.84299 -0.00004 -0.00322 0.00413 0.00050 2.84350 R23 2.05990 0.00087 -0.00341 0.00289 -0.00052 2.05938 R24 2.81383 0.00116 0.00383 0.00791 0.01158 2.82541 R25 2.28970 0.00249 0.00172 0.00385 0.00558 2.29528 R26 2.61645 -0.00752 0.01131 -0.01528 -0.00379 2.61265 R27 2.05707 0.00305 0.00076 0.00840 0.00928 2.06635 R28 2.05568 0.00312 -0.00346 0.00941 0.00523 2.06091 A1 1.87753 -0.00045 0.01546 -0.00762 0.00781 1.88534 A2 1.96479 0.00095 0.00931 0.01201 0.02179 1.98658 A3 1.99901 0.00106 0.00673 0.01564 0.02264 2.02165 A4 1.94126 -0.00053 -0.01436 -0.00955 -0.02456 1.91670 A5 1.93557 -0.00052 -0.01456 -0.00923 -0.02463 1.91095 A6 1.74507 -0.00052 -0.00469 -0.00128 -0.00695 1.73812 A7 2.41527 -0.00184 -0.01718 -0.02630 -0.04265 2.37262 A8 2.13884 -0.00123 -0.00091 -0.00415 -0.00574 2.13311 A9 1.87945 0.00191 -0.00366 0.00744 0.00427 1.88372 A10 2.21293 -0.00012 -0.00125 0.00624 0.00454 2.21747 A11 2.16327 0.00272 0.01137 0.02545 0.03434 2.19762 A12 1.90148 -0.00087 0.00028 -0.00356 -0.00411 1.89737 A13 2.17781 -0.00118 -0.00226 0.00428 -0.00315 2.17466 A14 1.26908 0.00109 -0.03940 -0.02701 -0.06622 1.20286 A15 2.13818 -0.00056 0.00033 -0.00262 -0.00289 2.13529 A16 1.88318 0.00046 -0.00129 -0.00126 -0.00207 1.88111 A17 2.21254 0.00055 -0.00282 0.00530 0.00213 2.21467 A18 1.89853 0.00015 -0.00111 -0.00039 -0.00204 1.89649 A19 2.18291 -0.00142 0.00321 -0.00618 -0.00542 2.17749 A20 2.17231 0.00168 0.01024 0.01584 0.02367 2.19597 A21 1.25328 -0.00030 -0.03290 -0.05944 -0.09214 1.16114 A22 2.04217 -0.00041 0.00415 0.00132 0.00489 2.04706 A23 2.10270 0.00103 -0.00158 0.00402 0.00217 2.10487 A24 2.13754 -0.00057 -0.00290 -0.00312 -0.00629 2.13126 A25 2.12811 -0.00152 0.00531 -0.00413 0.00087 2.12897 A26 1.99821 0.00121 -0.00482 0.00510 0.00032 1.99854 A27 2.15686 0.00030 -0.00023 -0.00100 -0.00118 2.15568 A28 1.37278 -0.00122 -0.00507 -0.03219 -0.03688 1.33591 A29 1.36124 0.00268 -0.02198 0.01384 -0.00911 1.35214 A30 2.00673 -0.00053 0.01292 0.01725 0.03039 2.03712 A31 2.11523 0.00074 -0.00506 0.00479 -0.00107 2.11416 A32 2.16436 -0.00046 0.00503 -0.00450 0.00072 2.16508 A33 2.00350 -0.00028 0.00048 -0.00019 0.00041 2.00391 A34 2.04701 -0.00121 0.00821 -0.00225 0.00553 2.05255 A35 2.09985 0.00128 0.00079 0.00478 0.00573 2.10558 A36 2.13568 -0.00006 -0.00923 -0.00241 -0.01149 2.12418 A37 2.10256 0.00080 -0.00371 0.00597 0.00118 2.10374 A38 1.99787 0.00081 -0.02168 0.01791 -0.00510 1.99278 A39 2.12927 -0.00101 0.01304 -0.00816 0.00486 2.13413 A40 2.11200 0.00163 -0.00326 0.00230 -0.00124 2.11076 A41 2.01186 -0.00218 -0.00390 -0.01586 -0.02000 1.99186 A42 2.12044 0.00071 0.00757 -0.00070 0.00595 2.12639 A43 1.96408 -0.00183 -0.02988 -0.03828 -0.06752 1.89656 A44 1.98354 -0.00092 -0.02448 -0.01785 -0.04307 1.94046 D1 -2.81514 0.00039 -0.01838 0.00904 -0.00919 -2.82433 D2 -0.67037 0.00002 -0.02006 -0.00058 -0.02055 -0.69093 D3 1.30778 0.00068 -0.01564 0.01606 0.00115 1.30893 D4 -0.90644 0.00112 0.01167 0.04491 0.05684 -0.84960 D5 2.55523 -0.00058 0.03063 0.01507 0.04643 2.60166 D6 1.20219 0.00082 0.02805 0.03666 0.06424 1.26642 D7 -1.61933 -0.00088 0.04702 0.00682 0.05383 -1.56550 D8 -3.03561 -0.00026 0.00225 0.02163 0.02368 -3.01194 D9 0.42605 -0.00196 0.02121 -0.00821 0.01327 0.43932 D10 0.92221 -0.00075 -0.01671 -0.03157 -0.04866 0.87355 D11 -2.53136 0.00074 -0.02941 -0.02613 -0.05672 -2.58808 D12 -1.20672 -0.00053 -0.03098 -0.02582 -0.05616 -1.26288 D13 1.62289 0.00096 -0.04368 -0.02039 -0.06422 1.55867 D14 3.02683 0.00056 -0.00540 -0.01059 -0.01576 3.01107 D15 -0.42674 0.00205 -0.01810 -0.00515 -0.02382 -0.45056 D16 -1.76046 -0.00035 0.01060 0.01638 0.02666 -1.73380 D17 0.43243 -0.00012 0.01511 0.02916 0.04526 0.47769 D18 2.38641 0.00070 0.00647 0.03401 0.04054 2.42694 D19 -3.13559 -0.00056 -0.04584 -0.07088 -0.11812 3.02947 D20 -0.28455 0.00146 -0.01783 0.02008 0.00217 -0.28237 D21 0.34356 -0.00212 -0.02588 -0.09991 -0.12674 0.21682 D22 -3.08858 -0.00010 0.00212 -0.00895 -0.00645 -3.09502 D23 1.04666 0.00290 0.01026 0.01462 0.02520 1.07186 D24 -1.75875 0.00036 -0.02334 -0.09022 -0.11477 -1.87352 D25 0.00029 -0.00046 0.00586 -0.02491 -0.01941 -0.01912 D26 -2.89161 -0.00245 -0.03820 -0.06595 -0.10324 -2.99485 D27 2.84835 0.00238 0.03760 0.07132 0.10664 2.95499 D28 -0.04355 0.00039 -0.00646 0.03028 0.02281 -0.02074 D29 -0.00582 -0.00044 -0.00128 -0.00491 -0.00830 -0.01413 D30 0.28509 -0.00102 0.00903 0.01814 0.02791 0.31300 D31 -3.10432 0.00041 0.05107 0.05501 0.10766 -2.99666 D32 3.09764 0.00030 -0.00369 0.02197 0.01817 3.11581 D33 -0.29177 0.00173 0.03835 0.05884 0.09792 -0.19385 D34 1.76569 -0.00185 0.04807 -0.02957 0.01911 1.78481 D35 -1.08820 -0.00384 -0.00025 -0.07394 -0.07446 -1.16266 D36 0.07162 -0.00224 -0.00046 0.03717 0.03562 0.10724 D37 -0.10305 0.00016 0.00466 0.01579 0.02038 -0.08267 D38 3.03468 0.00024 0.01851 0.00546 0.02378 3.05846 D39 2.99749 0.00129 -0.01556 0.07495 0.05928 3.05677 D40 -0.14797 0.00137 -0.00171 0.06462 0.06269 -0.08528 D41 0.12923 0.00050 -0.03119 0.00586 -0.02557 0.10365 D42 2.97905 0.00114 -0.02839 -0.04652 -0.07540 2.90365 D43 -2.97042 -0.00070 -0.01053 -0.05476 -0.06533 -3.03575 D44 -0.12060 -0.00006 -0.00773 -0.10714 -0.11515 -0.23575 D45 1.13842 0.00191 -0.00736 -0.00415 -0.01240 1.12602 D46 -0.05389 -0.00023 0.02158 0.00421 0.02622 -0.02767 D47 3.10351 0.00045 0.00522 -0.00444 0.00072 3.10423 D48 -1.99895 0.00181 -0.02241 0.00712 -0.01613 -2.01507 D49 3.09193 -0.00032 0.00653 0.01549 0.02250 3.11442 D50 -0.03385 0.00036 -0.00983 0.00684 -0.00300 -0.03686 D51 -1.01446 -0.00031 -0.00274 -0.01115 -0.01370 -1.02815 D52 2.16472 -0.00060 0.00717 -0.01436 -0.00713 2.15759 D53 0.18391 -0.00022 -0.02277 -0.04373 -0.06673 0.11718 D54 -2.92010 -0.00051 -0.01286 -0.04694 -0.06016 -2.98026 D55 -2.97213 -0.00085 -0.00768 -0.03588 -0.04345 -3.01557 D56 0.20705 -0.00113 0.00223 -0.03909 -0.03688 0.17017 D57 -0.15549 0.00066 -0.00358 0.06424 0.06077 -0.09472 D58 -2.95836 -0.00098 0.04028 0.01780 0.05697 -2.90139 D59 2.94769 0.00098 -0.01361 0.06769 0.05453 3.00222 D60 0.14482 -0.00066 0.03025 0.02125 0.05073 0.19555 D61 0.00129 -0.00076 0.02947 -0.04559 -0.01593 -0.01464 D62 -2.83031 -0.00097 0.02857 0.01253 0.04219 -2.78812 D63 2.77824 0.00140 -0.02261 0.00979 -0.01384 2.76439 D64 -0.05336 0.00119 -0.02350 0.06791 0.04428 -0.00908 D65 -2.14028 0.00222 -0.02077 -0.01718 -0.03809 -2.17836 D66 1.34579 0.00016 0.02631 -0.06756 -0.04111 1.30468 D67 2.10567 -0.00329 0.01585 -0.06668 -0.05064 2.05503 D68 -1.32924 -0.00248 0.01666 -0.11881 -0.10233 -1.43157 Item Value Threshold Converged? Maximum Force 0.007365 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.193847 0.001800 NO RMS Displacement 0.051448 0.001200 NO Predicted change in Energy=-3.193312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061329 0.040049 -0.397486 2 1 0 0.116846 0.010902 0.682329 3 1 0 0.925182 0.035746 -0.908948 4 6 0 -0.912982 -1.110051 -0.910588 5 1 0 -0.712224 -2.131678 -0.649498 6 6 0 -1.634939 -0.652158 -2.006138 7 1 0 -2.254153 -1.251885 -2.648713 8 6 0 -0.887419 1.210306 -0.900273 9 1 0 -0.667425 2.226591 -0.631266 10 6 0 -1.606727 0.777117 -2.009067 11 1 0 -2.187664 1.400910 -2.665898 12 6 0 -1.993274 1.498991 1.641511 13 6 0 -1.325636 0.752590 2.760306 14 6 0 -1.285789 -0.581839 2.795559 15 6 0 -1.944234 -1.408378 1.724370 16 6 0 -2.509687 -0.687666 0.542725 17 6 0 -2.523165 0.694261 0.503245 18 1 0 -0.882187 1.390536 3.530216 19 1 0 -0.782322 -1.156951 3.572338 20 1 0 -3.174058 -1.296041 -0.077076 21 1 0 -3.194495 1.244338 -0.157143 22 8 0 -2.048879 -2.612142 1.847967 23 8 0 -2.091960 2.708735 1.677894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094804 0.000000 3 H 1.111223 1.784989 0.000000 4 C 1.520301 2.203285 2.166033 0.000000 5 H 2.281134 2.655516 2.728761 1.073403 0.000000 6 C 2.354391 3.276622 2.869016 1.389646 2.209265 7 H 3.397881 4.279265 3.846160 2.199985 2.673657 8 C 1.518130 2.225252 2.159904 2.320520 3.355955 9 H 2.281002 2.692563 2.722739 3.357305 4.358537 10 C 2.351323 3.286549 2.858401 2.291144 3.333115 11 H 3.393955 4.295755 3.826271 3.318260 4.326889 12 C 3.165190 2.754459 4.142862 3.806224 4.480130 13 C 3.475318 2.636066 4.363882 4.137049 4.507997 14 C 3.475857 2.604702 4.358117 3.762117 3.820916 15 C 3.185207 2.710767 4.153722 2.845256 2.770606 16 C 2.721768 2.721427 3.798553 2.199999 2.595658 17 C 2.701840 2.732894 3.784049 2.801277 3.548838 18 H 4.233729 3.318421 4.980784 5.096530 5.468536 19 H 4.208579 3.244154 4.941661 4.485075 4.333463 20 H 3.402481 3.621443 4.389696 2.416981 2.662064 21 H 3.365234 3.631949 4.358628 3.363945 4.219190 22 O 4.003315 3.595753 4.843236 3.340085 2.873121 23 O 3.943672 3.626056 4.789548 4.761655 5.545271 6 7 8 9 10 6 C 0.000000 7 H 1.075176 0.000000 8 C 2.291396 3.314723 0.000000 9 H 3.333699 4.322916 1.074057 0.000000 10 C 1.429557 2.223771 1.390857 2.209434 0.000000 11 H 2.226180 2.653684 2.201000 2.670693 1.076118 12 C 4.249845 5.103078 2.786919 2.729980 3.741289 13 C 4.978752 5.842735 3.715020 3.756153 4.777713 14 C 4.814888 5.570170 4.126700 4.473566 5.003419 15 C 3.818929 4.386843 3.855271 4.515780 4.339223 16 C 2.695023 3.250988 2.883799 3.642127 3.077755 17 C 2.983084 3.714120 2.216264 2.660625 2.675525 18 H 5.948987 6.858852 4.434156 4.250064 5.620044 19 H 5.665788 6.393495 5.061541 5.397393 5.964256 20 H 2.550442 2.731573 3.491152 4.358815 3.238379 21 H 3.073710 3.650109 2.424046 2.752399 2.483732 22 O 4.343617 4.702401 4.849012 5.609666 5.153571 23 O 5.007650 5.867909 3.216078 2.755719 4.190499 11 12 13 14 15 11 H 0.000000 12 C 4.312908 0.000000 13 C 5.532368 1.501519 0.000000 14 C 5.879812 2.482382 1.335489 0.000000 15 C 5.217836 2.908964 2.474997 1.504714 0.000000 16 C 3.842019 2.501097 2.897237 2.566006 1.495141 17 C 3.264257 1.491317 2.555740 2.900730 2.499480 18 H 6.332156 2.193965 1.093793 2.143100 3.496133 19 H 6.887178 3.499790 2.144978 1.089779 2.197326 20 H 3.866331 3.487118 3.957814 3.511079 2.184100 21 H 2.707780 2.177828 3.499423 3.961885 3.484271 22 O 6.041426 4.116690 3.560458 2.366932 1.214609 23 O 4.537410 1.214308 2.363340 3.567488 4.120025 16 17 18 19 20 16 C 0.000000 17 C 1.382557 0.000000 18 H 3.986575 3.512857 0.000000 19 H 3.518888 3.984577 2.549791 0.000000 20 H 1.093463 2.172955 5.048061 4.365543 0.000000 21 H 2.165968 1.090587 4.354854 5.049138 2.541722 22 O 2.370571 3.600767 4.495838 2.587509 2.589197 23 O 3.605364 2.371465 2.575325 4.499734 4.504341 21 22 23 21 H 0.000000 22 O 4.495035 0.000000 23 O 2.593724 5.323769 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.101191 0.082148 1.417770 2 1 0 -0.046145 0.050567 1.708418 3 1 0 -1.711978 0.128286 2.344930 4 6 0 -1.453342 1.249659 0.509902 5 1 0 -1.154714 2.256735 0.730837 6 6 0 -2.492444 0.847516 -0.320559 7 1 0 -3.030033 1.476010 -1.007578 8 6 0 -1.583082 -1.066877 0.550450 9 1 0 -1.399200 -2.094330 0.803680 10 6 0 -2.582881 -0.578713 -0.284164 11 1 0 -3.211030 -1.170274 -0.927215 12 6 0 1.038956 -1.516540 -0.279993 13 6 0 2.123893 -0.828416 0.497153 14 6 0 2.233682 0.502085 0.532412 15 6 0 1.288119 1.381459 -0.240100 16 6 0 0.131609 0.723889 -0.922400 17 6 0 0.012052 -0.653458 -0.931595 18 1 0 2.804034 -1.504624 1.023019 19 1 0 2.986139 1.037122 1.111344 20 1 0 -0.378132 1.359136 -1.651980 21 1 0 -0.605801 -1.172333 -1.665357 22 8 0 1.493007 2.574616 -0.338439 23 8 0 1.013823 -2.727467 -0.366980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1282057 0.9155691 0.6088034 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.2297117194 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998325 -0.009557 -0.001952 0.057019 Ang= -6.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.480025847414E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0012 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 -0.004897067 -0.001986205 0.000109310 2 1 0.003489087 0.001742409 0.000999874 3 1 0.000959483 -0.000125412 0.001782096 4 6 0.011856763 -0.003730673 -0.012196756 5 1 -0.000183937 -0.001742629 0.001090383 6 6 -0.002123829 -0.003246704 0.002660382 7 1 0.001782411 -0.000305158 -0.002798291 8 6 0.012384963 0.001583322 -0.013083228 9 1 -0.000919328 0.001307225 0.001691067 10 6 -0.003158572 0.003615807 0.004724555 11 1 0.001458836 -0.000167147 -0.002076333 12 6 0.001490373 0.001612681 -0.001755010 13 6 -0.000020087 -0.002611919 0.000553681 14 6 -0.000943713 0.002964083 -0.005563621 15 6 -0.001181941 -0.002365912 -0.001012861 16 6 -0.007164599 0.011565666 0.010001783 17 6 -0.012048711 -0.009444133 0.013910441 18 1 0.000027943 -0.000717681 -0.000200355 19 1 -0.000721498 0.000059815 0.001568441 20 1 -0.000177093 0.001325617 0.000367971 21 1 -0.001673219 -0.000512961 -0.000399761 22 8 0.001683272 0.002531257 -0.000602591 23 8 0.000080463 -0.001351350 0.000228823 ------------------------------------------------------------------- Cartesian Forces: Max 0.013910441 RMS 0.004770352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010378973 RMS 0.001875103 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.87D-03 DEPred=-3.19D-03 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 6.72D-01 DXNew= 4.0583D+00 2.0154D+00 Trust test= 9.00D-01 RLast= 6.72D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00512 0.00588 0.00804 0.00905 0.01345 Eigenvalues --- 0.01428 0.01516 0.01691 0.01804 0.01882 Eigenvalues --- 0.02239 0.02384 0.02698 0.03083 0.03616 Eigenvalues --- 0.04062 0.04472 0.04901 0.05711 0.05951 Eigenvalues --- 0.07235 0.08344 0.09992 0.10371 0.11963 Eigenvalues --- 0.12232 0.14524 0.14755 0.15167 0.15567 Eigenvalues --- 0.16022 0.19084 0.19987 0.20133 0.21868 Eigenvalues --- 0.22780 0.24931 0.25045 0.28366 0.28942 Eigenvalues --- 0.29561 0.30568 0.31694 0.32066 0.32264 Eigenvalues --- 0.32720 0.33125 0.34217 0.34383 0.34959 Eigenvalues --- 0.35296 0.35858 0.36074 0.36979 0.37132 Eigenvalues --- 0.47471 0.51400 0.53790 0.65606 1.00401 Eigenvalues --- 1.016141000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-2.16401494D-03 EMin= 5.12049884D-03 Quartic linear search produced a step of 0.08757. Iteration 1 RMS(Cart)= 0.03238388 RMS(Int)= 0.00073032 Iteration 2 RMS(Cart)= 0.00085672 RMS(Int)= 0.00028612 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00028612 Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00001290 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00001412 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001482 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06888 0.00112 0.00024 0.00425 0.00448 2.07336 R2 2.09991 0.00003 0.00059 0.00174 0.00233 2.10224 R3 2.87295 0.00145 -0.00020 0.00557 0.00519 2.87815 R4 2.86885 0.00018 0.00000 0.00595 0.00604 2.87489 R5 4.92217 0.00105 0.01506 0.02884 0.04364 4.96581 R6 2.02844 0.00189 -0.00023 0.00551 0.00528 2.03371 R7 2.62605 0.00009 -0.00110 -0.00296 -0.00401 2.62204 R8 4.15740 0.01038 0.00000 0.00000 0.00000 4.15740 R9 2.03179 -0.00053 -0.00056 -0.00192 -0.00220 2.02959 R10 2.70147 0.00274 0.00067 0.01621 0.01711 2.71858 R11 5.16193 0.00206 0.02893 0.09537 0.12408 5.28600 R12 2.02967 0.00147 -0.00015 0.00473 0.00458 2.03425 R13 2.62834 -0.00201 -0.00085 -0.00584 -0.00646 2.62188 R14 4.18813 0.00989 0.00000 0.00000 0.00000 4.18813 R15 2.03357 -0.00022 -0.00081 -0.00150 -0.00228 2.03129 R16 5.11696 0.00279 0.02427 0.10471 0.12892 5.24589 R17 2.83746 -0.00066 -0.00001 -0.00312 -0.00325 2.83421 R18 2.81818 -0.00126 0.00058 -0.00306 -0.00262 2.81556 R19 2.29471 -0.00135 0.00035 -0.00054 -0.00020 2.29451 R20 2.52371 -0.00327 0.00061 -0.00409 -0.00346 2.52025 R21 2.06697 -0.00055 0.00047 -0.00042 0.00005 2.06702 R22 2.84350 -0.00243 0.00004 -0.00617 -0.00605 2.83745 R23 2.05938 0.00075 -0.00005 0.00218 0.00214 2.06152 R24 2.82541 -0.00231 0.00101 -0.00400 -0.00298 2.82243 R25 2.29528 -0.00271 0.00049 -0.00100 -0.00051 2.29476 R26 2.61265 -0.00727 -0.00033 -0.01360 -0.01404 2.59861 R27 2.06635 0.00040 0.00081 0.00672 0.00726 2.07361 R28 2.06091 0.00146 0.00046 0.00630 0.00676 2.06767 A1 1.88534 -0.00065 0.00068 -0.02290 -0.02218 1.86316 A2 1.98658 0.00125 0.00191 0.02200 0.02378 2.01037 A3 2.02165 -0.00114 0.00198 0.00690 0.00866 2.03031 A4 1.91670 -0.00039 -0.00215 -0.00532 -0.00749 1.90921 A5 1.91095 0.00017 -0.00216 -0.00395 -0.00609 1.90486 A6 1.73812 0.00086 -0.00061 0.00478 0.00391 1.74203 A7 2.37262 -0.00178 -0.00374 -0.02878 -0.03280 2.33982 A8 2.13311 0.00023 -0.00050 -0.00036 -0.00104 2.13206 A9 1.88372 -0.00073 0.00037 -0.00193 -0.00133 1.88238 A10 2.21747 0.00100 0.00040 0.00481 0.00506 2.22253 A11 2.19762 0.00020 0.00301 0.00727 0.00920 2.20682 A12 1.89737 0.00017 -0.00036 0.00116 0.00060 1.89797 A13 2.17466 -0.00033 -0.00028 -0.00312 -0.00368 2.17098 A14 1.20286 -0.00116 -0.00580 -0.05062 -0.05643 1.14643 A15 2.13529 -0.00011 -0.00025 0.00275 0.00187 2.13716 A16 1.88111 0.00064 -0.00018 0.00414 0.00400 1.88511 A17 2.21467 0.00010 0.00019 0.00773 0.00745 2.22212 A18 1.89649 0.00013 -0.00018 0.00085 0.00033 1.89682 A19 2.17749 -0.00074 -0.00047 -0.00241 -0.00409 2.17340 A20 2.19597 0.00076 0.00207 0.01114 0.01229 2.20826 A21 1.16114 0.00203 -0.00807 -0.01987 -0.02797 1.13316 A22 2.04706 -0.00143 0.00043 -0.00539 -0.00535 2.04171 A23 2.10487 0.00046 0.00019 0.00241 0.00275 2.10762 A24 2.13126 0.00097 -0.00055 0.00295 0.00255 2.13380 A25 2.12897 -0.00008 0.00008 0.00016 0.00008 2.12905 A26 1.99854 0.00055 0.00003 0.00362 0.00373 2.00226 A27 2.15568 -0.00047 -0.00010 -0.00378 -0.00381 2.15187 A28 1.33591 0.00240 -0.00323 -0.00023 -0.00345 1.33245 A29 1.35214 0.00007 -0.00080 -0.01647 -0.01738 1.33475 A30 2.03712 -0.00165 0.00266 0.01763 0.02057 2.05769 A31 2.11416 0.00068 -0.00009 0.00669 0.00641 2.12056 A32 2.16508 -0.00115 0.00006 -0.00781 -0.00775 2.15733 A33 2.00391 0.00049 0.00004 0.00109 0.00128 2.00519 A34 2.05255 -0.00146 0.00048 -0.00619 -0.00605 2.04650 A35 2.10558 0.00035 0.00050 0.00332 0.00377 2.10935 A36 2.12418 0.00111 -0.00101 0.00414 0.00309 2.12727 A37 2.10374 0.00170 0.00010 0.00353 0.00342 2.10716 A38 1.99278 -0.00156 -0.00045 -0.00652 -0.00667 1.98611 A39 2.13413 0.00002 0.00043 -0.00856 -0.00883 2.12530 A40 2.11076 0.00064 -0.00011 0.00678 0.00649 2.11725 A41 1.99186 0.00105 -0.00175 0.00741 0.00571 1.99757 A42 2.12639 -0.00110 0.00052 -0.00865 -0.00820 2.11819 A43 1.89656 0.00208 -0.00591 -0.00357 -0.01055 1.88600 A44 1.94046 -0.00084 -0.00377 -0.02124 -0.02495 1.91552 D1 -2.82433 -0.00075 -0.00081 0.00856 0.00779 -2.81654 D2 -0.69093 -0.00090 -0.00180 -0.00031 -0.00249 -0.69342 D3 1.30893 0.00034 0.00010 0.02702 0.02716 1.33609 D4 -0.84960 -0.00019 0.00498 0.02468 0.02984 -0.81976 D5 2.60166 -0.00187 0.00407 0.01607 0.02056 2.62221 D6 1.26642 -0.00046 0.00563 0.00633 0.01186 1.27829 D7 -1.56550 -0.00214 0.00471 -0.00227 0.00257 -1.56293 D8 -3.01194 0.00000 0.00207 0.00230 0.00425 -3.00768 D9 0.43932 -0.00168 0.00116 -0.00631 -0.00503 0.43429 D10 0.87355 -0.00163 -0.00426 -0.05655 -0.06076 0.81278 D11 -2.58808 0.00024 -0.00497 -0.01171 -0.01679 -2.60487 D12 -1.26288 -0.00008 -0.00492 -0.02800 -0.03280 -1.29568 D13 1.55867 0.00180 -0.00562 0.01683 0.01117 1.56984 D14 3.01107 -0.00011 -0.00138 -0.02291 -0.02412 2.98695 D15 -0.45056 0.00177 -0.00209 0.02193 0.01985 -0.43071 D16 -1.73380 -0.00066 0.00233 -0.03744 -0.03534 -1.76915 D17 0.47769 -0.00102 0.00396 -0.02216 -0.01814 0.45956 D18 2.42694 -0.00038 0.00355 -0.02910 -0.02569 2.40125 D19 3.02947 0.00062 -0.01034 -0.04446 -0.05522 2.97425 D20 -0.28237 0.00078 0.00019 -0.01180 -0.01166 -0.29403 D21 0.21682 -0.00097 -0.01110 -0.05232 -0.06364 0.15318 D22 -3.09502 -0.00081 -0.00056 -0.01966 -0.02008 -3.11510 D23 1.07186 0.00323 0.00221 0.05798 0.06039 1.13225 D24 -1.87352 0.00299 -0.01005 0.01970 0.00968 -1.86385 D25 -0.01912 0.00075 -0.00170 0.02748 0.02581 0.00669 D26 -2.99485 -0.00021 -0.00904 -0.03314 -0.04159 -3.03644 D27 2.95499 0.00097 0.00934 0.06086 0.06981 3.02480 D28 -0.02074 0.00001 0.00200 0.00023 0.00241 -0.01833 D29 -0.01413 0.00171 -0.00073 -0.04792 -0.04774 -0.06186 D30 0.31300 -0.00172 0.00244 -0.03151 -0.02899 0.28401 D31 -2.99666 -0.00092 0.00943 0.02828 0.03813 -2.95854 D32 3.11581 0.00023 0.00159 0.01473 0.01638 3.13219 D33 -0.19385 0.00102 0.00857 0.07452 0.08349 -0.11035 D34 1.78481 -0.00063 0.00167 0.06671 0.06841 1.85321 D35 -1.16266 -0.00166 -0.00652 -0.00296 -0.00958 -1.17224 D36 0.10724 0.00100 0.00312 -0.00913 -0.00551 0.10172 D37 -0.08267 0.00051 0.00178 0.02628 0.02801 -0.05466 D38 3.05846 0.00096 0.00208 0.02489 0.02683 3.08529 D39 3.05677 -0.00008 0.00519 0.01353 0.01876 3.07554 D40 -0.08528 0.00036 0.00549 0.01214 0.01758 -0.06770 D41 0.10365 -0.00112 -0.00224 -0.04813 -0.05036 0.05330 D42 2.90365 0.00047 -0.00660 -0.03308 -0.03957 2.86409 D43 -3.03575 -0.00051 -0.00572 -0.03518 -0.04096 -3.07671 D44 -0.23575 0.00108 -0.01008 -0.02013 -0.03017 -0.26592 D45 1.12602 0.00164 -0.00109 -0.01194 -0.01342 1.11260 D46 -0.02767 0.00008 0.00230 0.01290 0.01522 -0.01245 D47 3.10423 0.00114 0.00006 0.00896 0.00893 3.11316 D48 -2.01507 0.00116 -0.00141 -0.01043 -0.01213 -2.02721 D49 3.11442 -0.00041 0.00197 0.01442 0.01651 3.13093 D50 -0.03686 0.00066 -0.00026 0.01048 0.01021 -0.02664 D51 -1.02815 -0.00287 -0.00120 -0.01524 -0.01603 -1.04418 D52 2.15759 -0.00296 -0.00062 -0.04742 -0.04768 2.10991 D53 0.11718 -0.00011 -0.00584 -0.03158 -0.03747 0.07971 D54 -2.98026 -0.00020 -0.00527 -0.06376 -0.06913 -3.04939 D55 -3.01557 -0.00107 -0.00380 -0.02794 -0.03164 -3.04721 D56 0.17017 -0.00116 -0.00323 -0.06011 -0.06330 0.10687 D57 -0.09472 -0.00058 0.00532 0.00931 0.01470 -0.08002 D58 -2.90139 -0.00104 0.00499 0.04665 0.05178 -2.84961 D59 3.00222 -0.00051 0.00478 0.04183 0.04672 3.04895 D60 0.19555 -0.00097 0.00444 0.07917 0.08381 0.27936 D61 -0.01464 0.00116 -0.00139 0.03023 0.02887 0.01423 D62 -2.78812 -0.00101 0.00369 0.01055 0.01435 -2.77378 D63 2.76439 0.00139 -0.00121 -0.00953 -0.01051 2.75389 D64 -0.00908 -0.00078 0.00388 -0.02920 -0.02503 -0.03412 D65 -2.17836 0.00341 -0.00334 0.04734 0.04406 -2.13430 D66 1.30468 0.00259 -0.00360 0.08281 0.07894 1.38362 D67 2.05503 -0.00105 -0.00443 0.02755 0.02361 2.07864 D68 -1.43157 0.00094 -0.00896 0.04615 0.03761 -1.39396 Item Value Threshold Converged? Maximum Force 0.007111 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.123825 0.001800 NO RMS Displacement 0.032766 0.001200 NO Predicted change in Energy=-1.207582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079332 0.039054 -0.397158 2 1 0 0.121790 0.029491 0.681382 3 1 0 0.909080 0.039054 -0.907645 4 6 0 -0.913909 -1.126676 -0.911197 5 1 0 -0.706169 -2.145761 -0.634603 6 6 0 -1.630961 -0.683153 -2.013172 7 1 0 -2.201077 -1.291412 -2.690290 8 6 0 -0.909922 1.202206 -0.918339 9 1 0 -0.715277 2.222820 -0.636789 10 6 0 -1.633189 0.755457 -2.014830 11 1 0 -2.192214 1.363045 -2.703136 12 6 0 -1.968387 1.515213 1.662189 13 6 0 -1.328431 0.748529 2.781140 14 6 0 -1.304829 -0.584773 2.800991 15 6 0 -1.934680 -1.396952 1.706370 16 6 0 -2.497916 -0.652961 0.540188 17 6 0 -2.519321 0.721943 0.527693 18 1 0 -0.887785 1.368611 3.567125 19 1 0 -0.824805 -1.168518 3.587696 20 1 0 -3.187161 -1.247114 -0.073003 21 1 0 -3.205936 1.274930 -0.120348 22 8 0 -1.990517 -2.607617 1.782442 23 8 0 -2.037570 2.726865 1.699657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097174 0.000000 3 H 1.112455 1.773394 0.000000 4 C 1.523050 2.223893 2.163845 0.000000 5 H 2.285327 2.673771 2.730751 1.076195 0.000000 6 C 2.353856 3.292509 2.862792 1.387525 2.212445 7 H 3.395644 4.302170 3.823747 2.202070 2.681513 8 C 1.521326 2.235799 2.159121 2.328896 3.366140 9 H 2.287069 2.692388 2.735093 3.366582 4.368591 10 C 2.354691 3.297960 2.863952 2.297345 3.343869 11 H 3.396286 4.311374 3.820309 3.323224 4.335768 12 C 3.160456 2.745577 4.130727 3.835859 4.502352 13 C 3.487862 2.651253 4.372293 4.161920 4.520113 14 C 3.481258 2.627794 4.364005 3.771845 3.820783 15 C 3.151072 2.704516 4.120941 2.822531 2.747746 16 C 2.684595 2.710819 3.765997 2.200001 2.611311 17 C 2.697264 2.734699 3.778950 2.839920 3.586388 18 H 4.258738 3.337663 5.002001 5.126646 5.480721 19 H 4.230014 3.282975 4.967160 4.499970 4.335537 20 H 3.379039 3.626014 4.373791 2.425850 2.697829 21 H 3.373376 3.642479 4.368133 3.412703 4.267836 22 O 3.925321 3.553661 4.759107 3.256986 2.775782 23 O 3.931368 3.602159 4.764987 4.788418 5.564520 6 7 8 9 10 6 C 0.000000 7 H 1.074011 0.000000 8 C 2.296330 3.320394 0.000000 9 H 3.343290 4.332931 1.076481 0.000000 10 C 1.438613 2.228994 1.387441 2.212400 0.000000 11 H 2.231139 2.654503 2.203553 2.681482 1.074913 12 C 4.295922 5.184145 2.806678 2.712249 3.769622 13 C 5.012650 5.904186 3.750615 3.772497 4.805648 14 C 4.826200 5.608633 4.145197 4.477553 5.009607 15 C 3.799572 4.405988 3.833385 4.481081 4.309419 16 C 2.696696 3.306315 2.844410 3.582345 3.042944 17 C 3.036358 3.809237 2.216264 2.619776 2.692726 18 H 5.991807 6.925005 4.488603 4.293288 5.664786 19 H 5.679365 6.428245 5.092340 5.418436 5.978583 20 H 2.550307 2.797233 3.449576 4.297501 3.193088 21 H 3.146016 3.768349 2.431822 2.714515 2.516435 22 O 4.270775 4.667126 4.793396 5.550859 5.084999 23 O 5.057534 5.953563 3.232658 2.731575 4.224616 11 12 13 14 15 11 H 0.000000 12 C 4.373708 0.000000 13 C 5.585789 1.499799 0.000000 14 C 5.905664 2.479338 1.333659 0.000000 15 C 5.208421 2.912694 2.475027 1.501513 0.000000 16 C 3.831042 2.498052 2.890284 2.557213 1.493566 17 C 3.310026 1.489928 2.548911 2.889703 2.494153 18 H 6.404509 2.194988 1.093819 2.139297 3.493813 19 H 6.917600 3.495392 2.139917 1.090911 2.196222 20 H 3.836724 3.482349 3.947608 3.498816 2.181130 21 H 2.776003 2.183278 3.495820 3.950560 3.477347 22 O 5.993934 4.124642 3.563632 2.366328 1.214337 23 O 4.611780 1.214204 2.363535 3.566061 4.125105 16 17 18 19 20 16 C 0.000000 17 C 1.375127 0.000000 18 H 3.980153 3.509734 0.000000 19 H 3.514599 3.976034 2.537994 0.000000 20 H 1.097306 2.164263 5.037825 4.357479 0.000000 21 H 2.157397 1.094163 4.356610 5.038831 2.522559 22 O 2.370934 3.597220 4.495719 2.586277 2.593376 23 O 3.602709 2.371770 2.579592 4.495498 4.500710 21 22 23 21 H 0.000000 22 O 4.491327 0.000000 23 O 2.604921 5.335331 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.086710 0.025000 1.403006 2 1 0 -0.032627 0.038527 1.707171 3 1 0 -1.690221 0.034260 2.337482 4 6 0 -1.518676 1.181185 0.510637 5 1 0 -1.264199 2.202836 0.733493 6 6 0 -2.545954 0.728379 -0.304770 7 1 0 -3.165342 1.329554 -0.943870 8 6 0 -1.524402 -1.147541 0.538134 9 1 0 -1.262180 -2.165605 0.769646 10 6 0 -2.546298 -0.710179 -0.292188 11 1 0 -3.176969 -1.324690 -0.908685 12 6 0 1.146482 -1.466870 -0.263025 13 6 0 2.197854 -0.691683 0.473929 14 6 0 2.214322 0.641824 0.485470 15 6 0 1.184993 1.445560 -0.255496 16 6 0 0.079188 0.693770 -0.920888 17 6 0 0.069861 -0.681301 -0.929099 18 1 0 2.938105 -1.305819 0.994799 19 1 0 2.950576 1.231855 1.033083 20 1 0 -0.465061 1.279729 -1.672236 21 1 0 -0.508459 -1.242455 -1.669265 22 8 0 1.265180 2.655719 -0.316318 23 8 0 1.191373 -2.679101 -0.315666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1300891 0.9196447 0.6069859 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.3015863093 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 0.002991 -0.002112 -0.030855 Ang= 3.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.468010832500E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0011 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 -0.002877008 -0.000766186 -0.001856927 2 1 0.001112480 0.001083428 -0.000592226 3 1 0.000712134 -0.000143919 0.001267920 4 6 0.012552988 -0.000929968 -0.010159039 5 1 -0.000498208 -0.000323191 0.000512242 6 6 -0.001098713 0.002635595 0.002588128 7 1 0.000199518 -0.000375983 -0.001393943 8 6 0.011132387 0.001412612 -0.009334757 9 1 0.000080947 0.000153394 0.000150514 10 6 0.001357436 -0.002454954 0.001393150 11 1 -0.000095240 -0.000000817 -0.000578662 12 6 0.000837727 0.002372278 -0.002093352 13 6 0.000547323 -0.000477681 0.001236820 14 6 -0.000018471 0.000913433 -0.002514084 15 6 0.001905073 -0.003287729 -0.002845533 16 6 -0.014608735 0.002926813 0.012652432 17 6 -0.012614615 -0.004229238 0.009673792 18 1 -0.000142137 -0.000312690 -0.000189936 19 1 -0.000710585 -0.000240308 0.001196921 20 1 0.001566081 0.001615137 0.000013149 21 1 -0.000015059 -0.000240743 0.000351717 22 8 0.000412431 0.001988219 0.000411773 23 8 0.000262247 -0.001317505 0.000109900 ------------------------------------------------------------------- Cartesian Forces: Max 0.014608735 RMS 0.004219253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011218935 RMS 0.001682187 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 Update second derivatives using D2CorX and points 8 9 DE= -1.20D-03 DEPred=-1.21D-03 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 4.0583D+00 1.1105D+00 Trust test= 9.95D-01 RLast= 3.70D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.00585 0.00808 0.00901 0.01386 Eigenvalues --- 0.01441 0.01510 0.01724 0.01813 0.02056 Eigenvalues --- 0.02233 0.02480 0.02720 0.02965 0.03175 Eigenvalues --- 0.04170 0.04443 0.04838 0.05498 0.05972 Eigenvalues --- 0.07248 0.08204 0.09532 0.10197 0.11847 Eigenvalues --- 0.12541 0.14667 0.14961 0.14992 0.15815 Eigenvalues --- 0.16015 0.19118 0.20095 0.20146 0.21739 Eigenvalues --- 0.22603 0.24957 0.25027 0.28215 0.28972 Eigenvalues --- 0.29521 0.30586 0.31733 0.32071 0.32275 Eigenvalues --- 0.32725 0.33119 0.34309 0.34366 0.34813 Eigenvalues --- 0.35698 0.35997 0.36938 0.36976 0.38548 Eigenvalues --- 0.47543 0.51010 0.53790 0.65546 1.00395 Eigenvalues --- 1.010731000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-8.57691913D-04 EMin= 5.32525602D-03 Quartic linear search produced a step of 0.12324. Iteration 1 RMS(Cart)= 0.02088297 RMS(Int)= 0.00037874 Iteration 2 RMS(Cart)= 0.00044616 RMS(Int)= 0.00018406 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018406 Iteration 1 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000962 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.00001061 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00001136 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07336 -0.00014 0.00055 0.00378 0.00442 2.07778 R2 2.10224 0.00005 0.00029 0.00110 0.00138 2.10362 R3 2.87815 -0.00216 0.00064 -0.00316 -0.00252 2.87562 R4 2.87489 -0.00215 0.00074 -0.00212 -0.00142 2.87347 R5 4.96581 0.00218 0.00538 -0.01038 -0.00493 4.96088 R6 2.03371 0.00034 0.00065 0.00311 0.00376 2.03747 R7 2.62204 -0.00075 -0.00049 -0.00380 -0.00425 2.61779 R8 4.15740 0.01083 0.00000 0.00000 0.00000 4.15739 R9 2.02959 0.00057 -0.00027 0.00234 0.00211 2.03170 R10 2.71858 -0.00281 0.00211 0.00190 0.00409 2.72267 R11 5.28600 0.00197 0.01529 0.02325 0.03865 5.32465 R12 2.03425 0.00020 0.00056 0.00227 0.00284 2.03709 R13 2.62188 -0.00099 -0.00080 -0.00520 -0.00598 2.61590 R14 4.18813 0.01122 0.00000 0.00000 0.00000 4.18813 R15 2.03129 0.00015 -0.00028 0.00040 0.00011 2.03140 R16 5.24589 0.00203 0.01589 0.02689 0.04287 5.28876 R17 2.83421 0.00070 -0.00040 0.00060 0.00017 2.83438 R18 2.81556 -0.00029 -0.00032 -0.00139 -0.00170 2.81386 R19 2.29451 -0.00133 -0.00002 -0.00143 -0.00146 2.29306 R20 2.52025 -0.00044 -0.00043 -0.00002 -0.00049 2.51976 R21 2.06702 -0.00037 0.00001 -0.00133 -0.00132 2.06570 R22 2.83745 0.00001 -0.00075 -0.00165 -0.00250 2.83495 R23 2.06152 0.00068 0.00026 0.00258 0.00285 2.06437 R24 2.82243 -0.00093 -0.00037 -0.00377 -0.00415 2.81828 R25 2.29476 -0.00198 -0.00006 -0.00187 -0.00193 2.29283 R26 2.59861 -0.00051 -0.00173 -0.00007 -0.00177 2.59684 R27 2.07361 -0.00175 0.00089 0.00157 0.00239 2.07600 R28 2.06767 -0.00039 0.00083 0.00492 0.00575 2.07342 A1 1.86316 0.00011 -0.00273 -0.01657 -0.01922 1.84394 A2 2.01037 -0.00016 0.00293 0.00914 0.01214 2.02250 A3 2.03031 -0.00053 0.00107 -0.00353 -0.00260 2.02770 A4 1.90921 0.00009 -0.00092 0.00704 0.00608 1.91529 A5 1.90486 0.00026 -0.00075 0.01039 0.00965 1.91450 A6 1.74203 0.00028 0.00048 -0.00403 -0.00360 1.73843 A7 2.33982 -0.00082 -0.00404 -0.02209 -0.02643 2.31339 A8 2.13206 0.00007 -0.00013 -0.00032 -0.00053 2.13153 A9 1.88238 0.00015 -0.00016 0.00131 0.00123 1.88361 A10 2.22253 0.00023 0.00062 0.00143 0.00203 2.22455 A11 2.20682 0.00031 0.00113 0.00607 0.00689 2.21372 A12 1.89797 -0.00008 0.00007 -0.00238 -0.00243 1.89554 A13 2.17098 -0.00022 -0.00045 -0.00044 -0.00109 2.16989 A14 1.14643 0.00199 -0.00695 -0.01184 -0.01867 1.12777 A15 2.13716 -0.00008 0.00023 -0.00211 -0.00195 2.13521 A16 1.88511 -0.00003 0.00049 -0.00013 0.00036 1.88547 A17 2.22212 0.00039 0.00092 0.00150 0.00239 2.22451 A18 1.89682 0.00032 0.00004 -0.00182 -0.00179 1.89503 A19 2.17340 -0.00032 -0.00050 -0.00317 -0.00382 2.16958 A20 2.20826 -0.00003 0.00151 0.00510 0.00646 2.21472 A21 1.13316 0.00243 -0.00345 -0.00495 -0.00834 1.12482 A22 2.04171 -0.00057 -0.00066 -0.00644 -0.00791 2.03380 A23 2.10762 0.00004 0.00034 0.00143 0.00175 2.10937 A24 2.13380 0.00053 0.00031 0.00458 0.00488 2.13868 A25 2.12905 -0.00027 0.00001 0.00123 0.00063 2.12969 A26 2.00226 0.00026 0.00046 0.00113 0.00188 2.00414 A27 2.15187 0.00000 -0.00047 -0.00238 -0.00256 2.14930 A28 1.33245 0.00051 -0.00043 -0.00394 -0.00436 1.32809 A29 1.33475 0.00188 -0.00214 -0.00652 -0.00881 1.32595 A30 2.05769 -0.00130 0.00253 0.01650 0.01915 2.07684 A31 2.12056 0.00083 0.00079 0.01004 0.01026 2.13083 A32 2.15733 -0.00051 -0.00095 -0.00714 -0.00785 2.14948 A33 2.00519 -0.00030 0.00016 -0.00290 -0.00242 2.00277 A34 2.04650 -0.00093 -0.00075 -0.00948 -0.01111 2.03539 A35 2.10935 -0.00024 0.00046 0.00086 0.00142 2.11076 A36 2.12727 0.00116 0.00038 0.00814 0.00859 2.13586 A37 2.10716 0.00079 0.00042 0.00748 0.00724 2.11440 A38 1.98611 0.00053 -0.00082 0.01255 0.01185 1.99795 A39 2.12530 -0.00053 -0.00109 -0.00478 -0.00611 2.11919 A40 2.11725 0.00022 0.00080 0.00470 0.00492 2.12217 A41 1.99757 -0.00003 0.00070 0.00515 0.00593 2.00350 A42 2.11819 0.00035 -0.00101 -0.00106 -0.00204 2.11615 A43 1.88600 -0.00051 -0.00130 -0.00339 -0.00510 1.88090 A44 1.91552 -0.00131 -0.00307 -0.01054 -0.01372 1.90179 D1 -2.81654 0.00011 0.00096 0.00762 0.00854 -2.80800 D2 -0.69342 0.00021 -0.00031 0.01028 0.00980 -0.68362 D3 1.33609 0.00004 0.00335 0.00928 0.01244 1.34853 D4 -0.81976 -0.00026 0.00368 0.01568 0.01926 -0.80049 D5 2.62221 -0.00170 0.00253 0.00774 0.01013 2.63235 D6 1.27829 -0.00016 0.00146 0.00567 0.00712 1.28541 D7 -1.56293 -0.00160 0.00032 -0.00227 -0.00201 -1.56494 D8 -3.00768 0.00029 0.00052 0.01785 0.01836 -2.98932 D9 0.43429 -0.00115 -0.00062 0.00992 0.00923 0.44352 D10 0.81278 0.00030 -0.00749 -0.01937 -0.02684 0.78595 D11 -2.60487 0.00134 -0.00207 -0.02160 -0.02361 -2.62848 D12 -1.29568 0.00032 -0.00404 -0.00321 -0.00725 -1.30294 D13 1.56984 0.00136 0.00138 -0.00544 -0.00402 1.56582 D14 2.98695 0.00000 -0.00297 -0.01283 -0.01576 2.97119 D15 -0.43071 0.00105 0.00245 -0.01506 -0.01253 -0.44324 D16 -1.76915 -0.00023 -0.00436 -0.00774 -0.01197 -1.78111 D17 0.45956 -0.00046 -0.00224 0.00886 0.00646 0.46601 D18 2.40125 0.00016 -0.00317 0.00162 -0.00163 2.39962 D19 2.97425 0.00084 -0.00681 -0.02924 -0.03607 2.93818 D20 -0.29403 0.00093 -0.00144 -0.00179 -0.00318 -0.29721 D21 0.15318 -0.00066 -0.00784 -0.03731 -0.04525 0.10793 D22 -3.11510 -0.00057 -0.00247 -0.00986 -0.01236 -3.12746 D23 1.13225 0.00178 0.00744 0.01477 0.02237 1.15462 D24 -1.86385 0.00165 0.00119 -0.01674 -0.01544 -1.87928 D25 0.00669 -0.00025 0.00318 -0.00866 -0.00547 0.00122 D26 -3.03644 0.00003 -0.00513 -0.01021 -0.01519 -3.05163 D27 3.02480 -0.00012 0.00860 0.01868 0.02711 3.05192 D28 -0.01833 0.00016 0.00030 0.01713 0.01740 -0.00093 D29 -0.06186 0.00062 -0.00588 -0.00792 -0.01368 -0.07554 D30 0.28401 -0.00056 -0.00357 0.01530 0.01168 0.29569 D31 -2.95854 -0.00086 0.00470 0.01628 0.02096 -2.93758 D32 3.13219 0.00045 0.00202 0.01216 0.01421 -3.13678 D33 -0.11035 0.00014 0.01029 0.01315 0.02349 -0.08686 D34 1.85321 -0.00211 0.00843 -0.00587 0.00246 1.85567 D35 -1.17224 -0.00180 -0.00118 -0.00719 -0.00844 -1.18068 D36 0.10172 -0.00086 -0.00068 0.00227 0.00166 0.10338 D37 -0.05466 0.00087 0.00345 0.06014 0.06362 0.00896 D38 3.08529 0.00104 0.00331 0.05106 0.05433 3.13962 D39 3.07554 0.00066 0.00231 0.01862 0.02101 3.09654 D40 -0.06770 0.00083 0.00217 0.00954 0.01171 -0.05598 D41 0.05330 -0.00047 -0.00621 -0.05737 -0.06364 -0.01034 D42 2.86409 0.00132 -0.00488 -0.02960 -0.03441 2.82967 D43 -3.07671 -0.00026 -0.00505 -0.01515 -0.02022 -3.09693 D44 -0.26592 0.00153 -0.00372 0.01262 0.00900 -0.25692 D45 1.11260 0.00196 -0.00165 -0.01591 -0.01772 1.09488 D46 -0.01245 -0.00042 0.00188 0.00134 0.00328 -0.00917 D47 3.11316 0.00069 0.00110 0.00121 0.00224 3.11541 D48 -2.02721 0.00177 -0.00150 -0.00605 -0.00765 -2.03486 D49 3.13093 -0.00061 0.00203 0.01121 0.01335 -3.13891 D50 -0.02664 0.00050 0.00126 0.01107 0.01231 -0.01433 D51 -1.04418 -0.00210 -0.00197 -0.04938 -0.05115 -1.09533 D52 2.10991 -0.00144 -0.00588 -0.00699 -0.01287 2.09703 D53 0.07971 -0.00041 -0.00462 -0.06531 -0.06994 0.00977 D54 -3.04939 0.00025 -0.00852 -0.02292 -0.03166 -3.08105 D55 -3.04721 -0.00143 -0.00390 -0.06514 -0.06892 -3.11613 D56 0.10687 -0.00077 -0.00780 -0.02274 -0.03064 0.07623 D57 -0.08002 0.00078 0.00181 0.06712 0.06893 -0.01108 D58 -2.84961 -0.00128 0.00638 0.02616 0.03214 -2.81747 D59 3.04895 0.00010 0.00576 0.02420 0.03000 3.07895 D60 0.27936 -0.00196 0.01033 -0.01676 -0.00679 0.27256 D61 0.01423 -0.00030 0.00356 -0.00571 -0.00230 0.01193 D62 -2.77378 -0.00214 0.00177 -0.03666 -0.03500 -2.80878 D63 2.75389 0.00218 -0.00129 0.04252 0.04115 2.79504 D64 -0.03412 0.00034 -0.00308 0.01157 0.00845 -0.02567 D65 -2.13430 0.00278 0.00543 0.04454 0.05001 -2.08429 D66 1.38362 0.00038 0.00973 0.00013 0.00991 1.39353 D67 2.07864 -0.00235 0.00291 -0.04184 -0.03879 2.03984 D68 -1.39396 -0.00059 0.00463 -0.01285 -0.00823 -1.40219 Item Value Threshold Converged? Maximum Force 0.003009 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.108307 0.001800 NO RMS Displacement 0.020951 0.001200 NO Predicted change in Energy=-4.655987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084823 0.039882 -0.390594 2 1 0 0.131767 0.041347 0.687375 3 1 0 0.906936 0.037044 -0.896155 4 6 0 -0.923637 -1.123974 -0.897983 5 1 0 -0.724700 -2.143302 -0.608374 6 6 0 -1.638055 -0.685632 -2.000912 7 1 0 -2.187617 -1.294109 -2.696355 8 6 0 -0.920644 1.199774 -0.908480 9 1 0 -0.732939 2.220734 -0.617870 10 6 0 -1.636786 0.755134 -2.006505 11 1 0 -2.184669 1.358793 -2.707206 12 6 0 -1.938742 1.520915 1.640615 13 6 0 -1.330625 0.747757 2.772907 14 6 0 -1.311388 -0.585408 2.788824 15 6 0 -1.906489 -1.404272 1.681625 16 6 0 -2.514413 -0.651868 0.546503 17 6 0 -2.534060 0.722124 0.533937 18 1 0 -0.900284 1.361264 3.568727 19 1 0 -0.852681 -1.166771 3.591932 20 1 0 -3.207462 -1.240208 -0.070263 21 1 0 -3.227652 1.275535 -0.111456 22 8 0 -1.933204 -2.615548 1.746643 23 8 0 -1.986350 2.733071 1.669432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099514 0.000000 3 H 1.113187 1.763086 0.000000 4 C 1.521714 2.232759 2.167709 0.000000 5 H 2.285424 2.680521 2.738423 1.078184 0.000000 6 C 2.352025 3.299644 2.867006 1.385275 2.213184 7 H 3.393790 4.314234 3.819548 2.204707 2.687177 8 C 1.520576 2.235234 2.166135 2.323773 3.362234 9 H 2.286443 2.683488 2.745020 3.361830 4.364054 10 C 2.351880 3.300645 2.866889 2.295310 3.344788 11 H 3.393459 4.315636 3.819024 3.320786 4.336044 12 C 3.123505 2.717498 4.090838 3.803992 4.467476 13 C 3.472874 2.643304 4.355894 4.140586 4.489815 14 C 3.464700 2.625187 4.345973 3.746058 3.783146 15 C 3.114183 2.689393 4.078934 2.774697 2.680837 16 C 2.694360 2.739099 3.776439 2.199998 2.600229 17 C 2.705360 2.755655 3.788793 2.837593 3.576217 18 H 4.252911 3.333092 4.995475 5.111600 5.455363 19 H 4.231563 3.296231 4.968736 4.490679 4.314228 20 H 3.390002 3.656070 4.386541 2.431972 2.696154 21 H 3.388529 3.667022 4.386847 3.418296 4.266162 22 O 3.877576 3.527781 4.699682 3.199697 2.688792 23 O 3.887516 3.563178 4.714012 4.753712 5.528036 6 7 8 9 10 6 C 0.000000 7 H 1.075130 0.000000 8 C 2.294088 3.319815 0.000000 9 H 3.343501 4.334779 1.077983 0.000000 10 C 1.440777 2.231302 1.384277 2.212064 0.000000 11 H 2.230988 2.652926 2.204192 2.686222 1.074970 12 C 4.268487 5.176447 2.763609 2.654140 3.738860 13 C 4.993843 5.900549 3.731624 3.744898 4.789214 14 C 4.801909 5.599752 4.124271 4.451360 4.989801 15 C 3.761593 4.388380 3.802839 4.450344 4.282298 16 C 2.694154 3.321957 2.843528 3.575088 3.044295 17 C 3.034808 3.823611 2.216264 2.610848 2.694445 18 H 5.979545 6.925278 4.480164 4.277182 5.656239 19 H 5.668175 6.429683 5.085160 5.404809 5.970849 20 H 2.549118 2.817685 3.447558 4.289669 3.193344 21 H 3.153258 3.790309 2.441981 2.715409 2.528414 22 O 4.225619 4.642322 4.757271 5.515539 5.053264 23 O 5.027948 5.942961 3.183137 2.658059 4.188907 11 12 13 14 15 11 H 0.000000 12 C 4.357787 0.000000 13 C 5.579821 1.499889 0.000000 14 C 5.894819 2.479629 1.333399 0.000000 15 C 5.193626 2.925653 2.480674 1.500191 0.000000 16 C 3.839025 2.499893 2.883952 2.545524 1.491371 17 C 3.321510 1.489029 2.542027 2.879077 2.496517 18 H 6.406012 2.195791 1.093120 2.137004 3.495968 19 H 6.916054 3.494399 2.136504 1.092418 2.194582 20 H 3.841144 3.487199 3.944381 3.492598 2.188278 21 H 2.798690 2.188893 3.492394 3.942944 3.484534 22 O 5.974562 4.137826 3.567652 2.365220 1.213314 23 O 4.591616 1.213433 2.364128 3.566640 4.138132 16 17 18 19 20 16 C 0.000000 17 C 1.374190 0.000000 18 H 3.973909 3.505378 0.000000 19 H 3.507295 3.968160 2.528590 0.000000 20 H 1.098572 2.160851 5.033187 4.354545 0.000000 21 H 2.157892 1.097208 4.355197 5.031941 2.516161 22 O 2.373643 3.601630 4.494657 2.582939 2.610831 23 O 3.605223 2.373446 2.582385 4.493326 4.506063 21 22 23 21 H 0.000000 22 O 4.502072 0.000000 23 O 2.614729 5.349440 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.062110 0.022678 1.400399 2 1 0 -0.007454 0.026752 1.711225 3 1 0 -1.653204 0.034261 2.343617 4 6 0 -1.495990 1.176214 0.507809 5 1 0 -1.227231 2.198431 0.720694 6 6 0 -2.530652 0.727117 -0.296413 7 1 0 -3.176190 1.327733 -0.911592 8 6 0 -1.501767 -1.147399 0.534505 9 1 0 -1.226680 -2.165465 0.757925 10 6 0 -2.533271 -0.713569 -0.280366 11 1 0 -3.181616 -1.325016 -0.881482 12 6 0 1.127888 -1.471299 -0.251335 13 6 0 2.200466 -0.688419 0.446046 14 6 0 2.211788 0.644917 0.452476 15 6 0 1.159670 1.454178 -0.246609 16 6 0 0.084213 0.692044 -0.944269 17 6 0 0.076352 -0.682110 -0.950378 18 1 0 2.956518 -1.294994 0.951382 19 1 0 2.970055 1.233458 0.974038 20 1 0 -0.470253 1.271276 -1.695215 21 1 0 -0.504153 -1.244655 -1.692282 22 8 0 1.224215 2.665304 -0.280328 23 8 0 1.163372 -2.683790 -0.283360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1286565 0.9345619 0.6116772 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.0430698191 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000013 -0.002314 -0.000780 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.464465358801E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0011 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 -0.002221695 -0.000182217 0.000785985 2 1 -0.000007872 0.000318638 -0.001400747 3 1 -0.000298856 -0.000032362 0.000393628 4 6 0.013740782 -0.003708240 -0.009684612 5 1 -0.000157136 0.000186136 -0.000355618 6 6 -0.000043057 0.003287027 -0.000403748 7 1 -0.000367753 -0.000096389 -0.000000234 8 6 0.013369972 0.004068745 -0.009116169 9 1 0.000346742 -0.000101176 -0.000599842 10 6 -0.000077005 -0.003796024 -0.000715516 11 1 -0.000469323 0.000196696 -0.000022499 12 6 -0.004407891 0.000554521 0.001304458 13 6 0.002347653 -0.000243789 0.000079802 14 6 0.002455665 0.000059817 -0.000540516 15 6 -0.003342794 -0.000730891 0.000293928 16 6 -0.013266910 0.003220620 0.009546494 17 6 -0.011554237 -0.003701520 0.007509365 18 1 -0.000504466 0.000030100 0.000243314 19 1 -0.000901451 -0.000205106 0.000856993 20 1 0.001512785 0.001515963 0.001290761 21 1 0.000705100 -0.000903955 0.001669059 22 8 0.001532125 0.000437480 -0.000464454 23 8 0.001609624 -0.000174073 -0.000669830 ------------------------------------------------------------------- Cartesian Forces: Max 0.013740782 RMS 0.004089522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012081226 RMS 0.001750353 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 8 9 10 DE= -3.55D-04 DEPred=-4.66D-04 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 4.0583D+00 7.3217D-01 Trust test= 7.61D-01 RLast= 2.44D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00351 0.00602 0.00814 0.01042 0.01395 Eigenvalues --- 0.01482 0.01702 0.01785 0.02038 0.02149 Eigenvalues --- 0.02295 0.02472 0.02658 0.03052 0.03280 Eigenvalues --- 0.04196 0.04588 0.04829 0.05398 0.05997 Eigenvalues --- 0.07251 0.08309 0.09537 0.10106 0.11814 Eigenvalues --- 0.12564 0.14743 0.14953 0.15036 0.15834 Eigenvalues --- 0.16020 0.19214 0.20070 0.20231 0.21725 Eigenvalues --- 0.22610 0.24858 0.24973 0.28051 0.28977 Eigenvalues --- 0.29501 0.30672 0.31751 0.32113 0.32267 Eigenvalues --- 0.32870 0.33230 0.34303 0.34352 0.34694 Eigenvalues --- 0.35631 0.35987 0.36753 0.36978 0.39235 Eigenvalues --- 0.47617 0.51068 0.54047 0.65289 1.00379 Eigenvalues --- 1.007591000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.25865122D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83058 0.16942 Iteration 1 RMS(Cart)= 0.02553148 RMS(Int)= 0.00078816 Iteration 2 RMS(Cart)= 0.00074280 RMS(Int)= 0.00020202 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00020202 Iteration 1 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07778 -0.00004 -0.00075 -0.00314 -0.00392 2.07386 R2 2.10362 -0.00044 -0.00023 0.00030 0.00007 2.10369 R3 2.87562 -0.00145 0.00043 -0.00513 -0.00472 2.87091 R4 2.87347 -0.00133 0.00024 -0.00533 -0.00509 2.86838 R5 4.96088 0.00325 0.00083 -0.00396 -0.00316 4.95772 R6 2.03747 -0.00030 -0.00064 0.00262 0.00198 2.03946 R7 2.61779 0.00044 0.00072 -0.00251 -0.00178 2.61601 R8 4.15739 0.01171 0.00000 0.00000 0.00000 4.15739 R9 2.03170 -0.00036 -0.00036 0.00238 0.00203 2.03373 R10 2.72267 -0.00260 -0.00069 -0.00392 -0.00463 2.71804 R11 5.32465 0.00222 -0.00655 0.03698 0.03042 5.35508 R12 2.03709 -0.00020 -0.00048 0.00207 0.00159 2.03868 R13 2.61590 0.00083 0.00101 -0.00390 -0.00291 2.61300 R14 4.18813 0.01208 0.00000 0.00000 0.00000 4.18813 R15 2.03140 -0.00024 -0.00002 0.00186 0.00179 2.03319 R16 5.28876 0.00247 -0.00726 0.05209 0.04490 5.33366 R17 2.83438 0.00094 -0.00003 0.00447 0.00457 2.83895 R18 2.81386 0.00039 0.00029 0.00087 0.00128 2.81513 R19 2.29306 -0.00025 0.00025 -0.00137 -0.00113 2.29193 R20 2.51976 -0.00011 0.00008 0.00015 0.00024 2.52000 R21 2.06570 0.00000 0.00022 -0.00105 -0.00083 2.06487 R22 2.83495 0.00061 0.00042 0.00071 0.00105 2.83600 R23 2.06437 0.00036 -0.00048 0.00359 0.00311 2.06748 R24 2.81828 0.00004 0.00070 -0.00169 -0.00112 2.81716 R25 2.29283 -0.00050 0.00033 -0.00221 -0.00188 2.29095 R26 2.59684 -0.00115 0.00030 -0.00554 -0.00524 2.59160 R27 2.07600 -0.00225 -0.00041 -0.00536 -0.00578 2.07022 R28 2.07342 -0.00166 -0.00097 -0.00117 -0.00210 2.07132 A1 1.84394 0.00103 0.00326 -0.02168 -0.01837 1.82557 A2 2.02250 -0.00031 -0.00206 0.01477 0.01276 2.03526 A3 2.02770 -0.00043 0.00044 -0.00053 -0.00029 2.02741 A4 1.91529 -0.00076 -0.00103 0.00230 0.00127 1.91656 A5 1.91450 -0.00057 -0.00163 0.00551 0.00389 1.91839 A6 1.73843 0.00088 0.00061 0.00163 0.00222 1.74065 A7 2.31339 0.00031 0.00448 -0.02503 -0.02077 2.29261 A8 2.13153 0.00046 0.00009 0.00247 0.00254 2.13408 A9 1.88361 -0.00010 -0.00021 -0.00204 -0.00223 1.88138 A10 2.22455 0.00011 -0.00034 0.00104 0.00070 2.22525 A11 2.21372 -0.00054 -0.00117 0.00581 0.00455 2.21826 A12 1.89554 0.00032 0.00041 -0.00020 0.00019 1.89573 A13 2.16989 0.00019 0.00018 -0.00344 -0.00323 2.16666 A14 1.12777 0.00210 0.00316 -0.02422 -0.02111 1.10666 A15 2.13521 0.00043 0.00033 0.00010 0.00042 2.13563 A16 1.88547 -0.00032 -0.00006 -0.00090 -0.00093 1.88454 A17 2.22451 0.00029 -0.00040 0.00151 0.00109 2.22560 A18 1.89503 0.00037 0.00030 0.00060 0.00090 1.89592 A19 2.16958 0.00026 0.00065 -0.00368 -0.00314 2.16644 A20 2.21472 -0.00066 -0.00109 0.00460 0.00350 2.21822 A21 1.12482 0.00235 0.00141 -0.00629 -0.00493 1.11990 A22 2.03380 0.00027 0.00134 -0.00450 -0.00366 2.03014 A23 2.10937 -0.00025 -0.00030 0.00202 0.00042 2.10979 A24 2.13868 0.00007 -0.00083 0.00628 0.00414 2.14282 A25 2.12969 -0.00047 -0.00011 -0.00074 -0.00044 2.12925 A26 2.00414 0.00020 -0.00032 0.00216 0.00162 2.00575 A27 2.14930 0.00027 0.00043 -0.00133 -0.00112 2.14818 A28 1.32809 0.00081 0.00074 -0.00248 -0.00182 1.32627 A29 1.32595 0.00112 0.00149 -0.00307 -0.00149 1.32446 A30 2.07684 -0.00105 -0.00324 0.02130 0.01815 2.09499 A31 2.13083 -0.00004 -0.00174 0.00489 0.00334 2.13416 A32 2.14948 -0.00004 0.00133 -0.00497 -0.00373 2.14575 A33 2.00277 0.00010 0.00041 0.00028 0.00051 2.00328 A34 2.03539 0.00006 0.00188 -0.00730 -0.00569 2.02971 A35 2.11076 -0.00033 -0.00024 0.00059 -0.00025 2.11051 A36 2.13586 0.00031 -0.00145 0.00913 0.00707 2.14293 A37 2.11440 0.00032 -0.00123 0.00645 0.00548 2.11988 A38 1.99795 0.00031 -0.00201 0.00416 0.00205 2.00001 A39 2.11919 -0.00016 0.00104 -0.00540 -0.00441 2.11478 A40 2.12217 -0.00014 -0.00083 0.00139 0.00091 2.12309 A41 2.00350 0.00011 -0.00100 0.00431 0.00311 2.00661 A42 2.11615 0.00030 0.00034 -0.00391 -0.00364 2.11252 A43 1.88090 -0.00009 0.00086 -0.00102 -0.00022 1.88068 A44 1.90179 -0.00050 0.00233 -0.01538 -0.01297 1.88883 D1 -2.80800 -0.00008 -0.00145 0.01811 0.01666 -2.79134 D2 -0.68362 -0.00048 -0.00166 0.01423 0.01252 -0.67110 D3 1.34853 0.00014 -0.00211 0.02770 0.02553 1.37406 D4 -0.80049 -0.00045 -0.00326 0.01688 0.01356 -0.78694 D5 2.63235 -0.00199 -0.00172 0.01204 0.01024 2.64259 D6 1.28541 0.00011 -0.00121 0.00045 -0.00076 1.28465 D7 -1.56494 -0.00143 0.00034 -0.00439 -0.00408 -1.56901 D8 -2.98932 -0.00038 -0.00311 0.00821 0.00511 -2.98420 D9 0.44352 -0.00191 -0.00156 0.00337 0.00180 0.44532 D10 0.78595 0.00057 0.00455 -0.02199 -0.01745 0.76850 D11 -2.62848 0.00199 0.00400 -0.01924 -0.01523 -2.64370 D12 -1.30294 -0.00005 0.00123 0.00258 0.00381 -1.29913 D13 1.56582 0.00137 0.00068 0.00533 0.00603 1.57186 D14 2.97119 0.00059 0.00267 -0.00273 -0.00007 2.97112 D15 -0.44324 0.00200 0.00212 0.00002 0.00215 -0.44109 D16 -1.78111 0.00023 0.00203 -0.02859 -0.02657 -1.80769 D17 0.46601 -0.00082 -0.00109 -0.02007 -0.02099 0.44502 D18 2.39962 -0.00008 0.00028 -0.02249 -0.02214 2.37748 D19 2.93818 0.00170 0.00611 -0.03020 -0.02411 2.91407 D20 -0.29721 0.00134 0.00054 -0.00535 -0.00482 -0.30203 D21 0.10793 -0.00002 0.00767 -0.03564 -0.02800 0.07993 D22 -3.12746 -0.00038 0.00209 -0.01079 -0.00871 -3.13617 D23 1.15462 0.00138 -0.00379 0.03040 0.02671 1.18132 D24 -1.87928 0.00180 0.00262 0.00159 0.00435 -1.87493 D25 0.00122 0.00004 0.00093 0.00581 0.00675 0.00797 D26 -3.05163 0.00041 0.00257 -0.01194 -0.00929 -3.06091 D27 3.05192 -0.00037 -0.00459 0.03049 0.02585 3.07777 D28 -0.00093 0.00001 -0.00295 0.01274 0.00981 0.00888 D29 -0.07554 0.00062 0.00232 -0.02062 -0.01815 -0.09369 D30 0.29569 -0.00143 -0.00198 -0.00374 -0.00573 0.28996 D31 -2.93758 -0.00176 -0.00355 0.01405 0.01048 -2.92710 D32 -3.13678 0.00010 -0.00241 -0.00113 -0.00353 -3.14031 D33 -0.08686 -0.00023 -0.00398 0.01667 0.01268 -0.07418 D34 1.85567 -0.00187 -0.00042 0.02063 0.02020 1.87587 D35 -1.18068 -0.00149 0.00143 -0.00010 0.00137 -1.17931 D36 0.10338 -0.00045 -0.00028 -0.00619 -0.00631 0.09708 D37 0.00896 -0.00053 -0.01078 0.01528 0.00451 0.01347 D38 3.13962 -0.00001 -0.00920 0.02408 0.01491 -3.12866 D39 3.09654 0.00119 -0.00356 0.09280 0.08914 -3.09751 D40 -0.05598 0.00171 -0.00198 0.10160 0.09953 0.04355 D41 -0.01034 0.00098 0.01078 -0.01490 -0.00411 -0.01445 D42 2.82967 0.00201 0.00583 -0.00923 -0.00336 2.82631 D43 -3.09693 -0.00076 0.00343 -0.09369 -0.09036 3.09589 D44 -0.25692 0.00027 -0.00153 -0.08803 -0.08961 -0.34653 D45 1.09488 0.00175 0.00300 0.00044 0.00341 1.09828 D46 -0.00917 -0.00043 -0.00056 0.00944 0.00888 -0.00028 D47 3.11541 0.00098 -0.00038 0.02419 0.02381 3.13921 D48 -2.03486 0.00118 0.00130 -0.00913 -0.00786 -2.04273 D49 -3.13891 -0.00099 -0.00226 -0.00012 -0.00239 -3.14129 D50 -0.01433 0.00042 -0.00209 0.01463 0.01254 -0.00180 D51 -1.09533 -0.00106 0.00867 -0.02494 -0.01615 -1.11148 D52 2.09703 -0.00207 0.00218 -0.07777 -0.07537 2.02166 D53 0.00977 0.00096 0.01185 -0.03367 -0.02179 -0.01202 D54 -3.08105 -0.00005 0.00536 -0.08650 -0.08102 3.12112 D55 -3.11613 -0.00034 0.01168 -0.04721 -0.03555 3.13151 D56 0.07623 -0.00135 0.00519 -0.10004 -0.09477 -0.01854 D57 -0.01108 -0.00050 -0.01168 0.03363 0.02197 0.01089 D58 -2.81747 -0.00193 -0.00545 0.01843 0.01292 -2.80455 D59 3.07895 0.00050 -0.00508 0.08700 0.08216 -3.12208 D60 0.27256 -0.00092 0.00115 0.07180 0.07311 0.34567 D61 0.01193 -0.00045 0.00039 -0.00993 -0.00958 0.00235 D62 -2.80878 -0.00152 0.00593 -0.01744 -0.01159 -2.82036 D63 2.79504 0.00117 -0.00697 0.00836 0.00147 2.79651 D64 -0.02567 0.00011 -0.00143 0.00086 -0.00054 -0.02621 D65 -2.08429 0.00177 -0.00847 0.04852 0.04018 -2.04411 D66 1.39353 0.00024 -0.00168 0.03075 0.02907 1.42259 D67 2.03984 -0.00118 0.00657 0.00669 0.01322 2.05307 D68 -1.40219 -0.00023 0.00139 0.01334 0.01482 -1.38737 Item Value Threshold Converged? Maximum Force 0.002836 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.146976 0.001800 NO RMS Displacement 0.025593 0.001200 NO Predicted change in Energy=-3.255937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097286 0.041949 -0.382237 2 1 0 0.130093 0.059348 0.691249 3 1 0 0.898486 0.038193 -0.879920 4 6 0 -0.927654 -1.127511 -0.883113 5 1 0 -0.729284 -2.145224 -0.583688 6 6 0 -1.637711 -0.698322 -1.991264 7 1 0 -2.166950 -1.310963 -2.700341 8 6 0 -0.933720 1.194329 -0.907938 9 1 0 -0.750120 2.218396 -0.622569 10 6 0 -1.646368 0.739934 -2.002298 11 1 0 -2.189130 1.334858 -2.715791 12 6 0 -1.944120 1.529051 1.651230 13 6 0 -1.334979 0.743421 2.777580 14 6 0 -1.317611 -0.589991 2.780588 15 6 0 -1.903795 -1.401668 1.662640 16 6 0 -2.526222 -0.634978 0.545866 17 6 0 -2.545542 0.736299 0.542602 18 1 0 -0.911997 1.347226 3.584091 19 1 0 -0.876431 -1.177410 3.591310 20 1 0 -3.221851 -1.213294 -0.072038 21 1 0 -3.241958 1.290182 -0.097436 22 8 0 -1.855797 -2.612904 1.680553 23 8 0 -1.908574 2.741360 1.647291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097441 0.000000 3 H 1.113222 1.749128 0.000000 4 C 1.519219 2.237427 2.166487 0.000000 5 H 2.285548 2.687774 2.739470 1.079233 0.000000 6 C 2.347313 3.300769 2.865281 1.384335 2.213602 7 H 3.389320 4.319380 3.811962 2.207222 2.691299 8 C 1.517881 2.230982 2.166659 2.321981 3.361479 9 H 2.284923 2.676262 2.745435 3.360729 4.363843 10 C 2.347645 3.297606 2.868528 2.292701 3.343296 11 H 3.390118 4.314353 3.819049 3.318628 4.334510 12 C 3.123660 2.717342 4.087760 3.809648 4.468890 13 C 3.465313 2.639540 4.343158 4.131220 4.473171 14 C 3.448479 2.623514 4.324931 3.723399 3.752763 15 C 3.086913 2.686051 4.048530 2.740232 2.641655 16 C 2.686883 2.749406 3.770232 2.199998 2.604942 17 C 2.707658 2.763944 3.791076 2.850266 3.587548 18 H 4.254323 3.333634 4.991875 5.106905 5.440678 19 H 4.228827 3.309534 4.961847 4.474994 4.288231 20 H 3.381533 3.665754 4.381332 2.434860 2.709828 21 H 3.395315 3.675283 4.395797 3.437810 4.283922 22 O 3.794168 3.473243 4.601132 3.104871 2.571876 23 O 3.832306 3.501909 4.644728 4.725814 5.499699 6 7 8 9 10 6 C 0.000000 7 H 1.076203 0.000000 8 C 2.291577 3.318140 0.000000 9 H 3.341914 4.333696 1.078823 0.000000 10 C 1.438325 2.228105 1.382738 2.211959 0.000000 11 H 2.227740 2.645959 2.205478 2.689418 1.075917 12 C 4.280518 5.201106 2.771694 2.659134 3.749616 13 C 4.991207 5.909340 3.734619 3.752150 4.790011 14 C 4.783803 5.593011 4.115386 4.448658 4.975217 15 C 3.730484 4.371851 3.779963 4.433735 4.252587 16 C 2.688958 3.335251 2.827715 3.558303 3.026163 17 C 3.050045 3.853738 2.216265 2.603416 2.699081 18 H 5.982935 6.937937 4.494683 4.298968 5.667084 19 H 5.654574 6.424029 5.086419 5.413338 5.963007 20 H 2.541284 2.833785 3.425043 4.264860 3.165936 21 H 3.180306 3.833630 2.448278 2.710462 2.545030 22 O 4.146737 4.580841 4.695267 5.465195 4.984854 23 O 5.014366 5.948949 3.142108 2.601494 4.170606 11 12 13 14 15 11 H 0.000000 12 C 4.378197 0.000000 13 C 5.590751 1.502309 0.000000 14 C 5.888529 2.481593 1.333529 0.000000 15 C 5.171136 2.931018 2.483556 1.500747 0.000000 16 C 3.825218 2.498738 2.880901 2.541013 1.490776 17 C 3.332030 1.489705 2.541780 2.876708 2.497445 18 H 6.428043 2.198702 1.092682 2.136106 3.497436 19 H 6.914780 3.496970 2.135887 1.094061 2.196710 20 H 3.814318 3.481767 3.938190 3.485988 2.186747 21 H 2.822450 2.190725 3.493027 3.939694 3.483476 22 O 5.918089 4.143000 3.569263 2.364719 1.212319 23 O 4.592760 1.212837 2.366078 3.568123 4.143059 16 17 18 19 20 16 C 0.000000 17 C 1.371417 0.000000 18 H 3.970600 3.506046 0.000000 19 H 3.505819 3.967724 2.524896 0.000000 20 H 1.095516 2.153158 5.025829 4.349988 0.000000 21 H 2.152291 1.096098 4.357249 5.029073 2.503686 22 O 2.376799 3.603865 4.494090 2.582788 2.626135 23 O 3.604758 2.376202 2.586111 4.494584 4.507779 21 22 23 21 H 0.000000 22 O 4.507413 0.000000 23 O 2.632091 5.354627 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.035172 -0.007709 1.390617 2 1 0 0.016733 0.013832 1.702720 3 1 0 -1.610571 -0.010782 2.343597 4 6 0 -1.506729 1.135466 0.508114 5 1 0 -1.258026 2.164767 0.716514 6 6 0 -2.539836 0.661519 -0.282106 7 1 0 -3.224363 1.244194 -0.873819 8 6 0 -1.453924 -1.185811 0.529987 9 1 0 -1.150287 -2.197626 0.748835 10 6 0 -2.502407 -0.776291 -0.273095 11 1 0 -3.150181 -1.400703 -0.863092 12 6 0 1.187398 -1.443335 -0.269627 13 6 0 2.234860 -0.613581 0.416860 14 6 0 2.192220 0.719266 0.417244 15 6 0 1.098289 1.486326 -0.266257 16 6 0 0.060801 0.675691 -0.965470 17 6 0 0.104597 -0.695026 -0.967334 18 1 0 3.024642 -1.185186 0.910282 19 1 0 2.945213 1.338458 0.913804 20 1 0 -0.518480 1.225477 -1.715352 21 1 0 -0.459098 -1.277484 -1.705182 22 8 0 1.072109 2.697895 -0.232585 23 8 0 1.220870 -2.654648 -0.218903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1307916 0.9467501 0.6156815 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7309985602 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.001456 -0.002522 -0.016099 Ang= 1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.464718417496E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0011 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 0.000320666 0.000250991 0.001470559 2 1 -0.000717898 -0.000296366 0.000098786 3 1 -0.000246177 -0.000007660 -0.000573745 4 6 0.013714002 -0.004894600 -0.009125524 5 1 -0.000010058 0.000364686 -0.000636408 6 6 -0.000593408 0.001601559 -0.002547783 7 1 -0.000711093 -0.000194404 0.001003027 8 6 0.013137583 0.006384344 -0.008246056 9 1 0.000327242 -0.000215969 -0.000657103 10 6 -0.000533953 -0.001986416 -0.003574029 11 1 -0.000579846 0.000268759 0.000684421 12 6 0.004644255 -0.001036401 -0.002588412 13 6 -0.001648636 -0.000043385 0.000769961 14 6 0.000083190 -0.000153632 0.001926584 15 6 0.002012127 0.001578154 -0.000963866 16 6 -0.014710189 -0.000323401 0.011279541 17 6 -0.013132955 -0.000861577 0.008974475 18 1 -0.000057858 0.000246989 -0.000073037 19 1 -0.000268181 0.000041484 -0.000357686 20 1 0.000624653 0.000350382 0.000256061 21 1 0.000751154 -0.000202685 0.001181677 22 8 -0.000819960 -0.001072463 0.000668361 23 8 -0.001584660 0.000201609 0.001030196 ------------------------------------------------------------------- Cartesian Forces: Max 0.014710189 RMS 0.004273332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012115971 RMS 0.001809035 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 9 10 11 DE= 2.53D-05 DEPred=-3.26D-04 R=-7.77D-02 Trust test=-7.77D-02 RLast= 2.96D-01 DXMaxT set to 1.21D+00 ITU= -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00411 0.00614 0.00820 0.01035 0.01463 Eigenvalues --- 0.01484 0.01733 0.01861 0.01973 0.02235 Eigenvalues --- 0.02418 0.02583 0.03017 0.03152 0.03358 Eigenvalues --- 0.04193 0.04611 0.04794 0.05488 0.06038 Eigenvalues --- 0.07272 0.08262 0.09689 0.10103 0.11855 Eigenvalues --- 0.12581 0.14766 0.14903 0.15069 0.15954 Eigenvalues --- 0.16100 0.19219 0.20106 0.20237 0.21869 Eigenvalues --- 0.22797 0.24759 0.25008 0.28314 0.29068 Eigenvalues --- 0.29538 0.30699 0.31770 0.32092 0.32260 Eigenvalues --- 0.32789 0.33249 0.34319 0.34371 0.34552 Eigenvalues --- 0.35591 0.35886 0.36400 0.36979 0.37720 Eigenvalues --- 0.47698 0.52837 0.54394 0.65332 1.00426 Eigenvalues --- 1.007751000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.54137736D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47610 0.51335 0.01055 Iteration 1 RMS(Cart)= 0.01126342 RMS(Int)= 0.00015603 Iteration 2 RMS(Cart)= 0.00013785 RMS(Int)= 0.00004785 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004785 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07386 0.00175 0.00201 -0.00123 0.00075 2.07462 R2 2.10369 0.00004 -0.00005 -0.00058 -0.00063 2.10305 R3 2.87091 -0.00020 0.00250 -0.00193 0.00056 2.87147 R4 2.86838 0.00075 0.00268 -0.00125 0.00143 2.86981 R5 4.95772 0.00382 0.00171 -0.00331 -0.00162 4.95610 R6 2.03946 -0.00052 -0.00108 -0.00032 -0.00140 2.03805 R7 2.61601 0.00167 0.00098 0.00221 0.00317 2.61918 R8 4.15739 0.01203 0.00000 0.00000 0.00001 4.15740 R9 2.03373 -0.00064 -0.00108 0.00144 0.00036 2.03409 R10 2.71804 -0.00004 0.00238 -0.00534 -0.00295 2.71509 R11 5.35508 0.00251 -0.01635 -0.00471 -0.02108 5.33400 R12 2.03868 -0.00032 -0.00086 -0.00021 -0.00107 2.03761 R13 2.61300 0.00303 0.00159 0.00315 0.00475 2.61774 R14 4.18813 0.01212 0.00000 0.00000 0.00000 4.18813 R15 2.03319 -0.00073 -0.00094 0.00149 0.00056 2.03375 R16 5.33366 0.00239 -0.02398 -0.00161 -0.02563 5.30802 R17 2.83895 -0.00036 -0.00240 0.00214 -0.00026 2.83869 R18 2.81513 0.00000 -0.00065 0.00055 -0.00010 2.81504 R19 2.29193 0.00015 0.00061 -0.00030 0.00031 2.29224 R20 2.52000 -0.00047 -0.00012 -0.00003 -0.00016 2.51985 R21 2.06487 0.00006 0.00045 -0.00023 0.00021 2.06508 R22 2.83600 0.00029 -0.00052 0.00175 0.00122 2.83722 R23 2.06748 -0.00040 -0.00166 0.00072 -0.00093 2.06654 R24 2.81716 0.00029 0.00063 -0.00027 0.00037 2.81753 R25 2.29095 0.00105 0.00101 -0.00034 0.00067 2.29162 R26 2.59160 0.00202 0.00276 0.00033 0.00310 2.59470 R27 2.07022 -0.00073 0.00300 -0.00547 -0.00247 2.06776 R28 2.07132 -0.00097 0.00104 -0.00403 -0.00299 2.06833 A1 1.82557 0.00177 0.00983 -0.00548 0.00430 1.82988 A2 2.03526 -0.00070 -0.00681 0.00364 -0.00319 2.03207 A3 2.02741 -0.00037 0.00018 0.00239 0.00269 2.03010 A4 1.91656 -0.00093 -0.00073 -0.00194 -0.00266 1.91390 A5 1.91839 -0.00082 -0.00214 -0.00112 -0.00326 1.91513 A6 1.74065 0.00082 -0.00112 0.00249 0.00136 1.74201 A7 2.29261 0.00043 0.01116 -0.00160 0.00967 2.30228 A8 2.13408 0.00022 -0.00133 0.00192 0.00062 2.13469 A9 1.88138 0.00058 0.00116 0.00093 0.00205 1.88343 A10 2.22525 -0.00028 -0.00039 -0.00205 -0.00243 2.22282 A11 2.21826 -0.00080 -0.00245 -0.00032 -0.00274 2.21553 A12 1.89573 0.00009 -0.00007 0.00091 0.00083 1.89656 A13 2.16666 0.00067 0.00170 -0.00056 0.00116 2.16781 A14 1.10666 0.00326 0.01126 0.00265 0.01390 1.12056 A15 2.13563 0.00044 -0.00020 0.00064 0.00045 2.13607 A16 1.88454 -0.00030 0.00048 -0.00001 0.00045 1.88499 A17 2.22560 0.00031 -0.00060 -0.00129 -0.00188 2.22373 A18 1.89592 0.00011 -0.00045 0.00144 0.00098 1.89690 A19 2.16644 0.00090 0.00168 -0.00016 0.00154 2.16798 A20 2.21822 -0.00106 -0.00190 -0.00151 -0.00341 2.21481 A21 1.11990 0.00212 0.00267 0.00075 0.00340 1.12330 A22 2.03014 0.00087 0.00200 0.00032 0.00236 2.03250 A23 2.10979 -0.00061 -0.00024 -0.00103 -0.00122 2.10857 A24 2.14282 -0.00022 -0.00222 0.00111 -0.00106 2.14176 A25 2.12925 -0.00030 0.00022 -0.00086 -0.00066 2.12859 A26 2.00575 -0.00012 -0.00087 -0.00007 -0.00092 2.00483 A27 2.14818 0.00041 0.00061 0.00093 0.00156 2.14974 A28 1.32627 -0.00014 0.00100 -0.00320 -0.00219 1.32408 A29 1.32446 0.00159 0.00087 -0.00069 0.00016 1.32462 A30 2.09499 -0.00084 -0.00971 0.01049 0.00074 2.09573 A31 2.13416 0.00010 -0.00186 0.00060 -0.00129 2.13287 A32 2.14575 0.00029 0.00204 -0.00005 0.00201 2.14775 A33 2.00328 -0.00039 -0.00024 -0.00053 -0.00072 2.00256 A34 2.02971 0.00063 0.00310 -0.00071 0.00252 2.03223 A35 2.11051 -0.00051 0.00012 -0.00157 -0.00118 2.10934 A36 2.14293 -0.00012 -0.00380 0.00218 -0.00135 2.14159 A37 2.11988 -0.00090 -0.00295 0.00101 -0.00197 2.11790 A38 2.00001 0.00129 -0.00120 0.00311 0.00194 2.00195 A39 2.11478 0.00012 0.00237 -0.00155 0.00084 2.11563 A40 2.12309 -0.00042 -0.00053 -0.00062 -0.00115 2.12194 A41 2.00661 -0.00008 -0.00169 -0.00091 -0.00261 2.00401 A42 2.11252 0.00082 0.00193 -0.00010 0.00179 2.11431 A43 1.88068 -0.00087 0.00017 -0.00025 -0.00002 1.88066 A44 1.88883 -0.00001 0.00694 -0.00289 0.00408 1.89291 D1 -2.79134 -0.00006 -0.00882 0.00807 -0.00074 -2.79207 D2 -0.67110 -0.00035 -0.00666 0.00373 -0.00288 -0.67398 D3 1.37406 -0.00009 -0.01351 0.01207 -0.00140 1.37266 D4 -0.78694 -0.00071 -0.00731 -0.00060 -0.00787 -0.79481 D5 2.64259 -0.00237 -0.00547 -0.00282 -0.00824 2.63435 D6 1.28465 0.00041 0.00032 -0.00678 -0.00645 1.27819 D7 -1.56901 -0.00125 0.00216 -0.00900 -0.00682 -1.57583 D8 -2.98420 -0.00045 -0.00287 -0.00755 -0.01042 -2.99463 D9 0.44532 -0.00211 -0.00104 -0.00977 -0.01079 0.43453 D10 0.76850 0.00106 0.00942 0.00473 0.01416 0.78266 D11 -2.64370 0.00268 0.00823 0.00219 0.01039 -2.63331 D12 -1.29913 -0.00037 -0.00192 0.01110 0.00918 -1.28994 D13 1.57186 0.00125 -0.00312 0.00856 0.00542 1.57727 D14 2.97112 0.00057 0.00020 0.01249 0.01270 2.98382 D15 -0.44109 0.00219 -0.00099 0.00995 0.00893 -0.43216 D16 -1.80769 0.00048 0.01405 -0.00597 0.00807 -1.79962 D17 0.44502 -0.00017 0.01093 -0.00323 0.00765 0.45267 D18 2.37748 0.00026 0.01161 -0.00473 0.00686 2.38434 D19 2.91407 0.00211 0.01301 0.00637 0.01937 2.93344 D20 -0.30203 0.00162 0.00256 0.00668 0.00924 -0.29279 D21 0.07993 0.00021 0.01515 0.00310 0.01826 0.09819 D22 -3.13617 -0.00027 0.00469 0.00342 0.00813 -3.12804 D23 1.18132 0.00068 -0.01423 -0.00049 -0.01475 1.16657 D24 -1.87493 0.00127 -0.00212 -0.00091 -0.00309 -1.87802 D25 0.00797 -0.00025 -0.00348 -0.00014 -0.00362 0.00435 D26 -3.06091 0.00050 0.00503 0.00313 0.00813 -3.05278 D27 3.07777 -0.00079 -0.01383 0.00018 -0.01362 3.06415 D28 0.00888 -0.00005 -0.00532 0.00345 -0.00187 0.00702 D29 -0.09369 -0.00024 0.00965 -0.00257 0.00704 -0.08665 D30 0.28996 -0.00142 0.00288 -0.00664 -0.00375 0.28621 D31 -2.92710 -0.00209 -0.00571 -0.00996 -0.01563 -2.94273 D32 -3.14031 0.00033 0.00170 -0.00895 -0.00726 3.13561 D33 -0.07418 -0.00034 -0.00689 -0.01227 -0.01915 -0.09333 D34 1.87587 -0.00195 -0.01061 -0.00515 -0.01572 1.86015 D35 -1.17931 -0.00114 -0.00063 -0.00141 -0.00203 -1.18134 D36 0.09708 -0.00106 0.00329 -0.00218 0.00106 0.09814 D37 0.01347 0.00109 -0.00303 0.01715 0.01413 0.02760 D38 -3.12866 0.00097 -0.00838 0.01490 0.00652 -3.12214 D39 -3.09751 -0.00024 -0.04692 0.00271 -0.04416 3.14152 D40 0.04355 -0.00037 -0.05227 0.00046 -0.05177 -0.00822 D41 -0.01445 -0.00047 0.00282 -0.01071 -0.00789 -0.02234 D42 2.82631 0.00080 0.00212 -0.01658 -0.01450 2.81181 D43 3.09589 0.00089 0.04755 0.00399 0.05161 -3.13568 D44 -0.34653 0.00216 0.04685 -0.00188 0.04500 -0.30153 D45 1.09828 0.00104 -0.00160 -0.01176 -0.01333 1.08495 D46 -0.00028 -0.00090 -0.00469 -0.00781 -0.01250 -0.01278 D47 3.13921 -0.00004 -0.01250 -0.00117 -0.01367 3.12555 D48 -2.04273 0.00118 0.00420 -0.00932 -0.00509 -2.04781 D49 -3.14129 -0.00076 0.00111 -0.00537 -0.00425 3.13764 D50 -0.00180 0.00010 -0.00670 0.00127 -0.00542 -0.00722 D51 -1.11148 -0.00101 0.00900 -0.00266 0.00628 -1.10519 D52 2.02166 -0.00040 0.03962 -0.01651 0.02303 2.04469 D53 -0.01202 0.00007 0.01216 -0.00785 0.00429 -0.00773 D54 3.12112 0.00069 0.04278 -0.02170 0.02104 -3.14103 D55 3.13151 -0.00072 0.01935 -0.01398 0.00536 3.13687 D56 -0.01854 -0.00011 0.04997 -0.02783 0.02211 0.00358 D57 0.01089 0.00054 -0.01224 0.01415 0.00191 0.01279 D58 -2.80455 -0.00117 -0.00711 0.00606 -0.00095 -2.80551 D59 -3.12208 -0.00008 -0.04336 0.02830 -0.01518 -3.13726 D60 0.34567 -0.00179 -0.03823 0.02021 -0.01805 0.32762 D61 0.00235 -0.00032 0.00504 -0.00467 0.00040 0.00275 D62 -2.82036 -0.00149 0.00644 0.00169 0.00821 -2.81215 D63 2.79651 0.00169 -0.00120 0.00485 0.00360 2.80011 D64 -0.02621 0.00052 0.00019 0.01121 0.01141 -0.01480 D65 -2.04411 0.00072 -0.02158 0.00329 -0.01836 -2.06247 D66 1.42259 -0.00078 -0.01533 -0.00530 -0.02064 1.40195 D67 2.05307 -0.00173 -0.00652 -0.00292 -0.00943 2.04364 D68 -1.38737 -0.00070 -0.00768 -0.00885 -0.01655 -1.40392 Item Value Threshold Converged? Maximum Force 0.003377 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.052492 0.001800 NO RMS Displacement 0.011260 0.001200 NO Predicted change in Energy=-2.588243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095458 0.043628 -0.382202 2 1 0 0.126147 0.055214 0.692976 3 1 0 0.900592 0.037497 -0.878556 4 6 0 -0.926312 -1.123339 -0.888954 5 1 0 -0.727225 -2.142355 -0.597209 6 6 0 -1.641531 -0.689331 -1.994000 7 1 0 -2.184733 -1.300648 -2.693889 8 6 0 -0.924723 1.200675 -0.911191 9 1 0 -0.731961 2.224305 -0.632512 10 6 0 -1.643210 0.747388 -2.005368 11 1 0 -2.192609 1.346353 -2.710806 12 6 0 -1.931068 1.522698 1.638458 13 6 0 -1.334683 0.743984 2.776197 14 6 0 -1.316686 -0.589303 2.786097 15 6 0 -1.904035 -1.405759 1.671379 16 6 0 -2.523068 -0.646541 0.547374 17 6 0 -2.536216 0.726393 0.534481 18 1 0 -0.915265 1.353598 3.580350 19 1 0 -0.874457 -1.173895 3.597624 20 1 0 -3.217718 -1.226124 -0.068127 21 1 0 -3.233194 1.279813 -0.102629 22 8 0 -1.874754 -2.617589 1.705828 23 8 0 -1.936351 2.735620 1.651047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097839 0.000000 3 H 1.112888 1.752082 0.000000 4 C 1.519516 2.235880 2.164538 0.000000 5 H 2.285581 2.687402 2.735086 1.078492 0.000000 6 C 2.350630 3.301344 2.869649 1.386012 2.213202 7 H 3.393529 4.318493 3.821687 2.207453 2.688655 8 C 1.518640 2.233777 2.164676 2.324121 3.363546 9 H 2.285419 2.682950 2.740054 3.363072 4.366805 10 C 2.350635 3.300120 2.871338 2.293456 3.342537 11 H 3.393748 4.316179 3.825982 3.319945 4.334251 12 C 3.104864 2.698070 4.069334 3.794583 4.458706 13 C 3.464341 2.635951 4.341981 4.133642 4.481052 14 C 3.454001 2.622656 4.328843 3.734112 3.769111 15 C 3.096590 2.685769 4.055994 2.755179 2.659689 16 C 2.689560 2.744449 3.771290 2.200001 2.602419 17 C 2.695139 2.750233 3.779273 2.835396 3.575317 18 H 4.253225 3.332757 4.991122 5.109796 5.450600 19 H 4.234173 3.308912 4.965325 4.487163 4.307693 20 H 3.385176 3.660948 4.383379 2.436158 2.705912 21 H 3.384036 3.663032 4.385613 3.422741 4.270331 22 O 3.822020 3.489033 4.629370 3.140895 2.616610 23 O 3.843151 3.515164 4.661224 4.728990 5.505568 6 7 8 9 10 6 C 0.000000 7 H 1.076392 0.000000 8 C 2.293123 3.319977 0.000000 9 H 3.342191 4.334179 1.078257 0.000000 10 C 1.436764 2.227500 1.385250 2.212780 0.000000 11 H 2.227444 2.647067 2.206212 2.687675 1.076216 12 C 4.262822 5.177340 2.759916 2.662219 3.736500 13 C 4.990324 5.901266 3.738109 3.764826 4.791510 14 C 4.792167 5.593725 4.126450 4.466002 4.985128 15 C 3.743953 4.375546 3.797659 4.456348 4.268787 16 C 2.690265 3.323870 2.845053 3.583567 3.038697 17 C 3.032813 3.828160 2.216263 2.619341 2.692347 18 H 5.981170 6.929837 4.494153 4.305802 5.665478 19 H 5.664757 6.427754 5.096128 5.427901 5.972925 20 H 2.545879 2.822630 3.443535 4.289869 3.182252 21 H 3.160412 3.804297 2.447259 2.725620 2.536128 22 O 4.178672 4.603034 4.725514 5.497067 5.014943 23 O 5.010347 5.935622 3.153492 2.631851 4.172334 11 12 13 14 15 11 H 0.000000 12 C 4.360687 0.000000 13 C 5.586240 1.502172 0.000000 14 C 5.893212 2.480946 1.333445 0.000000 15 C 5.182754 2.928767 2.483180 1.501392 0.000000 16 C 3.833610 2.499305 2.883309 2.543721 1.490973 17 C 3.321792 1.489654 2.543479 2.878904 2.497652 18 H 6.419525 2.198044 1.092795 2.137016 3.497983 19 H 6.919932 3.496623 2.136542 1.093567 2.196409 20 H 3.827825 3.481942 3.939204 3.487988 2.187215 21 H 2.808884 2.187671 3.489856 3.938443 3.482250 22 O 5.943107 4.141218 3.568969 2.364819 1.212673 23 O 4.584919 1.212999 2.365287 3.567553 4.141555 16 17 18 19 20 16 C 0.000000 17 C 1.373058 0.000000 18 H 3.972974 3.506877 0.000000 19 H 3.507142 3.969305 2.527881 0.000000 20 H 1.094211 2.154044 5.026693 4.351015 0.000000 21 H 2.153514 1.094514 4.352306 5.027543 2.506223 22 O 2.376416 3.604414 4.494972 2.581422 2.624241 23 O 3.605737 2.375615 2.583566 4.494562 4.504761 21 22 23 21 H 0.000000 22 O 4.506175 0.000000 23 O 2.622318 5.353843 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.039052 0.011151 1.391863 2 1 0 0.014554 0.013826 1.700341 3 1 0 -1.614959 0.022077 2.344088 4 6 0 -1.488344 1.163738 0.509475 5 1 0 -1.224250 2.187945 0.720185 6 6 0 -2.526927 0.710074 -0.288374 7 1 0 -3.186450 1.307905 -0.893558 8 6 0 -1.486822 -1.160238 0.535350 9 1 0 -1.214303 -2.178652 0.761634 10 6 0 -2.523398 -0.726622 -0.274837 11 1 0 -3.175545 -1.339059 -0.873056 12 6 0 1.139519 -1.464279 -0.256504 13 6 0 2.216836 -0.666817 0.421703 14 6 0 2.211575 0.666613 0.425470 15 6 0 1.140119 1.464487 -0.259772 16 6 0 0.078135 0.686436 -0.959650 17 6 0 0.080425 -0.686619 -0.958384 18 1 0 2.990341 -1.263067 0.911986 19 1 0 2.978332 1.264748 0.925676 20 1 0 -0.484619 1.251908 -1.708547 21 1 0 -0.492065 -1.254284 -1.698635 22 8 0 1.159648 2.676863 -0.241397 23 8 0 1.164924 -2.676975 -0.247122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1303081 0.9431334 0.6142676 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5224827090 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.001210 0.000436 0.011653 Ang= -1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.462133515289E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0011 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 0.000314868 0.000059579 0.000081674 2 1 -0.000541205 -0.000053161 -0.000314817 3 1 0.000149563 0.000003729 -0.000377532 4 6 0.012472981 -0.004150537 -0.009779350 5 1 -0.000002566 0.000186630 -0.000333780 6 6 0.000030223 0.000618705 -0.001216851 7 1 -0.000216394 -0.000109066 0.000694704 8 6 0.011961556 0.004118449 -0.009401495 9 1 0.000027714 -0.000223639 -0.000334088 10 6 0.000022451 -0.000724312 -0.001267790 11 1 -0.000123062 0.000156665 0.000429253 12 6 -0.001359423 -0.000446792 0.000841095 13 6 0.000759115 -0.000098915 -0.000558284 14 6 0.000298413 -0.000217729 0.000972402 15 6 0.000891422 0.000838686 -0.000592435 16 6 -0.012721888 0.002191605 0.010640486 17 6 -0.011820799 -0.001974299 0.009552466 18 1 -0.000232703 0.000113369 0.000027225 19 1 -0.000599123 0.000014426 0.000046005 20 1 0.000189372 0.000053748 0.000213129 21 1 0.000224398 -0.000032923 0.000618325 22 8 -0.000240658 -0.000394308 0.000232026 23 8 0.000515745 0.000070087 -0.000172369 ------------------------------------------------------------------- Cartesian Forces: Max 0.012721888 RMS 0.003892492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012074401 RMS 0.001704695 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 9 10 11 12 DE= -2.58D-04 DEPred=-2.59D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.0292D+00 4.1503D-01 Trust test= 9.99D-01 RLast= 1.38D-01 DXMaxT set to 1.21D+00 ITU= 1 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00472 0.00608 0.00928 0.00974 0.01441 Eigenvalues --- 0.01482 0.01707 0.01821 0.02023 0.02251 Eigenvalues --- 0.02504 0.02689 0.03037 0.03243 0.03632 Eigenvalues --- 0.04110 0.04592 0.04823 0.05563 0.06028 Eigenvalues --- 0.07279 0.08221 0.09680 0.10057 0.11811 Eigenvalues --- 0.12884 0.14759 0.14858 0.15024 0.15666 Eigenvalues --- 0.16032 0.19300 0.20098 0.20388 0.21859 Eigenvalues --- 0.22643 0.24656 0.25007 0.28258 0.29074 Eigenvalues --- 0.29531 0.30708 0.31682 0.31822 0.32158 Eigenvalues --- 0.32265 0.33316 0.34281 0.34362 0.34598 Eigenvalues --- 0.35617 0.35984 0.36199 0.36982 0.37093 Eigenvalues --- 0.47583 0.50843 0.54026 0.65360 1.00397 Eigenvalues --- 1.008901000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.20161170D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86483 0.03418 0.06092 0.04007 Iteration 1 RMS(Cart)= 0.00390390 RMS(Int)= 0.00002994 Iteration 2 RMS(Cart)= 0.00002192 RMS(Int)= 0.00002070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002070 Iteration 1 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07462 0.00130 0.00012 -0.00011 0.00000 2.07461 R2 2.10305 0.00030 0.00002 0.00057 0.00059 2.10365 R3 2.87147 -0.00047 0.00050 -0.00076 -0.00027 2.87120 R4 2.86981 -0.00029 0.00038 -0.00016 0.00022 2.87003 R5 4.95610 0.00363 0.00074 0.00092 0.00164 4.95775 R6 2.03805 -0.00027 -0.00016 -0.00069 -0.00085 2.03721 R7 2.61918 0.00035 -0.00008 0.00261 0.00252 2.62171 R8 4.15740 0.01207 0.00000 0.00000 0.00000 4.15740 R9 2.03409 -0.00083 -0.00034 0.00056 0.00022 2.03431 R10 2.71509 0.00014 0.00070 -0.00278 -0.00209 2.71301 R11 5.33400 0.00225 -0.00177 -0.00874 -0.01053 5.32347 R12 2.03761 -0.00029 -0.00013 -0.00075 -0.00088 2.03673 R13 2.61774 0.00045 -0.00011 0.00309 0.00299 2.62073 R14 4.18813 0.01205 0.00000 0.00000 0.00000 4.18813 R15 2.03375 -0.00069 -0.00026 0.00072 0.00046 2.03421 R16 5.30802 0.00246 -0.00279 -0.00267 -0.00547 5.30256 R17 2.83869 -0.00026 -0.00043 0.00028 -0.00016 2.83853 R18 2.81504 0.00004 -0.00005 -0.00007 -0.00013 2.81491 R19 2.29224 0.00007 0.00013 -0.00013 0.00000 2.29224 R20 2.51985 -0.00027 0.00002 -0.00046 -0.00044 2.51940 R21 2.06508 -0.00001 0.00011 -0.00023 -0.00012 2.06496 R22 2.83722 -0.00025 -0.00017 0.00059 0.00044 2.83766 R23 2.06654 -0.00022 -0.00030 -0.00029 -0.00059 2.06595 R24 2.81753 0.00000 0.00023 -0.00027 -0.00003 2.81750 R25 2.29162 0.00039 0.00018 0.00014 0.00032 2.29194 R26 2.59470 0.00084 0.00018 0.00254 0.00272 2.59742 R27 2.06776 -0.00011 0.00082 -0.00333 -0.00251 2.06525 R28 2.06833 -0.00034 0.00039 -0.00321 -0.00282 2.06551 A1 1.82988 0.00147 0.00204 0.00038 0.00241 1.83229 A2 2.03207 -0.00046 -0.00134 -0.00056 -0.00191 2.03016 A3 2.03010 -0.00082 -0.00023 -0.00012 -0.00032 2.02978 A4 1.91390 -0.00063 -0.00001 -0.00028 -0.00029 1.91361 A5 1.91513 -0.00043 -0.00034 0.00007 -0.00028 1.91485 A6 1.74201 0.00071 -0.00026 0.00049 0.00023 1.74224 A7 2.30228 0.00054 0.00185 0.00045 0.00233 2.30461 A8 2.13469 0.00023 -0.00032 0.00152 0.00120 2.13590 A9 1.88343 0.00007 -0.00010 0.00025 0.00014 1.88357 A10 2.22282 0.00013 0.00018 -0.00258 -0.00240 2.22042 A11 2.21553 -0.00082 -0.00037 -0.00199 -0.00234 2.21318 A12 1.89656 0.00009 -0.00003 0.00020 0.00017 1.89674 A13 2.16781 0.00069 0.00021 0.00137 0.00158 2.16939 A14 1.12056 0.00244 0.00100 0.00502 0.00601 1.12657 A15 2.13607 0.00025 -0.00002 0.00078 0.00075 2.13682 A16 1.88499 0.00001 0.00002 -0.00027 -0.00025 1.88474 A17 2.22373 0.00013 0.00005 -0.00196 -0.00191 2.22181 A18 1.89690 0.00004 -0.00015 0.00027 0.00011 1.89702 A19 2.16798 0.00062 0.00026 0.00159 0.00184 2.16982 A20 2.21481 -0.00070 -0.00015 -0.00243 -0.00259 2.21222 A21 1.12330 0.00261 0.00037 0.00447 0.00484 1.12814 A22 2.03250 0.00037 0.00037 0.00116 0.00155 2.03405 A23 2.10857 -0.00026 0.00005 -0.00136 -0.00134 2.10724 A24 2.14176 -0.00009 -0.00047 0.00055 0.00006 2.14182 A25 2.12859 -0.00005 0.00011 -0.00017 -0.00001 2.12857 A26 2.00483 -0.00011 -0.00011 -0.00097 -0.00112 2.00372 A27 2.14974 0.00017 0.00001 0.00118 0.00116 2.15089 A28 1.32408 0.00085 0.00065 -0.00107 -0.00041 1.32367 A29 1.32462 0.00080 0.00048 -0.00546 -0.00497 1.31966 A30 2.09573 -0.00109 -0.00270 0.00917 0.00645 2.10218 A31 2.13287 0.00003 -0.00057 -0.00028 -0.00080 2.13207 A32 2.14775 0.00004 0.00042 0.00101 0.00140 2.14915 A33 2.00256 -0.00007 0.00014 -0.00073 -0.00060 2.00196 A34 2.03223 0.00027 0.00068 0.00053 0.00119 2.03342 A35 2.10934 -0.00021 0.00013 -0.00167 -0.00166 2.10768 A36 2.14159 -0.00005 -0.00088 0.00097 -0.00002 2.14156 A37 2.11790 -0.00023 -0.00058 -0.00008 -0.00059 2.11731 A38 2.00195 0.00043 -0.00094 0.00213 0.00116 2.00311 A39 2.11563 0.00020 0.00058 0.00000 0.00058 2.11620 A40 2.12194 -0.00038 -0.00013 -0.00137 -0.00147 2.12047 A41 2.00401 0.00027 -0.00020 -0.00118 -0.00140 2.00260 A42 2.11431 0.00044 0.00021 0.00134 0.00153 2.11585 A43 1.88066 -0.00027 0.00023 -0.00032 -0.00006 1.88060 A44 1.89291 -0.00048 0.00131 -0.00217 -0.00084 1.89207 D1 -2.79207 -0.00030 -0.00193 0.00345 0.00153 -2.79054 D2 -0.67398 -0.00029 -0.00127 0.00303 0.00178 -0.67220 D3 1.37266 -0.00034 -0.00289 0.00315 0.00029 1.37295 D4 -0.79481 -0.00090 -0.00108 -0.00505 -0.00612 -0.80093 D5 2.63435 -0.00234 -0.00033 -0.00190 -0.00220 2.63215 D6 1.27819 0.00023 0.00066 -0.00515 -0.00449 1.27370 D7 -1.57583 -0.00121 0.00141 -0.00199 -0.00056 -1.57640 D8 -2.99463 -0.00014 0.00016 -0.00494 -0.00479 -2.99942 D9 0.43453 -0.00158 0.00091 -0.00178 -0.00087 0.43366 D10 0.78266 0.00075 0.00092 0.00729 0.00822 0.79088 D11 -2.63331 0.00210 0.00108 0.00190 0.00297 -2.63034 D12 -1.28994 -0.00029 -0.00134 0.00683 0.00550 -1.28444 D13 1.57727 0.00106 -0.00118 0.00143 0.00024 1.57752 D14 2.98382 0.00023 -0.00108 0.00688 0.00581 2.98963 D15 -0.43216 0.00158 -0.00092 0.00149 0.00056 -0.43160 D16 -1.79962 0.00036 0.00207 -0.00324 -0.00119 -1.80081 D17 0.45267 -0.00048 0.00083 -0.00011 0.00074 0.45341 D18 2.38434 -0.00008 0.00137 -0.00427 -0.00291 2.38143 D19 2.93344 0.00161 0.00126 0.00684 0.00809 2.94154 D20 -0.29279 0.00114 -0.00063 0.00159 0.00095 -0.29185 D21 0.09819 0.00005 0.00217 0.00929 0.01146 0.10965 D22 -3.12804 -0.00042 0.00028 0.00404 0.00431 -3.12373 D23 1.16657 0.00109 -0.00160 -0.00306 -0.00467 1.16190 D24 -1.87802 0.00167 0.00060 0.00305 0.00364 -1.87438 D25 0.00435 -0.00002 0.00003 -0.00067 -0.00064 0.00371 D26 -3.05278 0.00050 0.00045 0.00639 0.00685 -3.04593 D27 3.06415 -0.00056 -0.00186 -0.00594 -0.00780 3.05635 D28 0.00702 -0.00004 -0.00144 0.00112 -0.00031 0.00671 D29 -0.08665 0.00054 0.00143 -0.00157 -0.00015 -0.08680 D30 0.28621 -0.00114 0.00062 -0.00065 -0.00002 0.28618 D31 -2.94273 -0.00159 0.00022 -0.00769 -0.00746 -2.95020 D32 3.13561 0.00033 0.00077 -0.00581 -0.00504 3.13057 D33 -0.09333 -0.00012 0.00037 -0.01286 -0.01248 -0.10581 D34 1.86015 -0.00163 -0.00001 -0.00343 -0.00344 1.85671 D35 -1.18134 -0.00107 0.00047 0.00476 0.00522 -1.17612 D36 0.09814 -0.00021 0.00043 -0.00242 -0.00199 0.09615 D37 0.02760 -0.00013 -0.00491 0.00364 -0.00127 0.02633 D38 -3.12214 0.00023 -0.00456 0.00947 0.00490 -3.11724 D39 3.14152 0.00063 -0.00387 0.01740 0.01352 -3.12814 D40 -0.00822 0.00100 -0.00352 0.02323 0.01970 0.01148 D41 -0.02234 0.00042 0.00403 -0.00162 0.00241 -0.01993 D42 2.81181 0.00169 0.00368 -0.00559 -0.00191 2.80991 D43 -3.13568 -0.00036 0.00296 -0.01563 -0.01268 3.13482 D44 -0.30153 0.00091 0.00261 -0.01960 -0.01700 -0.31853 D45 1.08495 0.00150 0.00217 -0.00296 -0.00079 1.08416 D46 -0.01278 -0.00026 0.00066 0.00502 0.00567 -0.00711 D47 3.12555 0.00071 -0.00065 0.00738 0.00674 3.13228 D48 -2.04781 0.00110 0.00179 -0.00927 -0.00748 -2.05530 D49 3.13764 -0.00066 0.00028 -0.00129 -0.00102 3.13662 D50 -0.00722 0.00031 -0.00103 0.00107 0.00004 -0.00717 D51 -1.10519 -0.00140 0.00283 -0.00910 -0.00628 -1.11148 D52 2.04469 -0.00129 0.00501 0.01404 0.01904 2.06373 D53 -0.00773 0.00039 0.00442 -0.01492 -0.01051 -0.01824 D54 -3.14103 0.00049 0.00661 0.00821 0.01481 -3.12622 D55 3.13687 -0.00051 0.00563 -0.01711 -0.01149 3.12538 D56 0.00358 -0.00040 0.00781 0.00603 0.01383 0.01740 D57 0.01279 -0.00010 -0.00524 0.01677 0.01154 0.02433 D58 -2.80551 -0.00149 -0.00246 0.01003 0.00762 -2.79788 D59 -3.13726 -0.00021 -0.00745 -0.00685 -0.01433 3.13159 D60 0.32762 -0.00160 -0.00467 -0.01358 -0.01824 0.30938 D61 0.00275 -0.00030 0.00101 -0.00890 -0.00788 -0.00513 D62 -2.81215 -0.00160 0.00146 -0.00421 -0.00272 -2.81487 D63 2.80011 0.00121 -0.00228 -0.00134 -0.00362 2.79648 D64 -0.01480 -0.00009 -0.00183 0.00335 0.00153 -0.01326 D65 -2.06247 0.00146 -0.00358 0.00709 0.00350 -2.05897 D66 1.40195 0.00016 -0.00054 0.00038 -0.00017 1.40178 D67 2.04364 -0.00107 0.00149 0.00336 0.00485 2.04849 D68 -1.40392 0.00003 0.00107 -0.00110 -0.00003 -1.40395 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.020784 0.001800 NO RMS Displacement 0.003906 0.001200 NO Predicted change in Energy=-4.333827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094312 0.045687 -0.382758 2 1 0 0.125032 0.056965 0.692886 3 1 0 0.901866 0.040036 -0.879566 4 6 0 -0.924057 -1.122164 -0.888867 5 1 0 -0.722511 -2.141264 -0.600786 6 6 0 -1.641186 -0.688835 -1.994618 7 1 0 -2.189182 -1.302481 -2.688890 8 6 0 -0.924351 1.202045 -0.912373 9 1 0 -0.729682 2.226206 -0.638825 10 6 0 -1.643682 0.746769 -2.007174 11 1 0 -2.198283 1.346640 -2.708126 12 6 0 -1.932347 1.521111 1.639551 13 6 0 -1.335831 0.742688 2.777306 14 6 0 -1.316788 -0.590352 2.786931 15 6 0 -1.897086 -1.406092 1.667689 16 6 0 -2.522401 -0.647857 0.546521 17 6 0 -2.535454 0.726515 0.533323 18 1 0 -0.922994 1.353418 3.583926 19 1 0 -0.880365 -1.175947 3.600454 20 1 0 -3.216778 -1.227345 -0.067017 21 1 0 -3.232560 1.280548 -0.100542 22 8 0 -1.880213 -2.618077 1.710022 23 8 0 -1.925353 2.734067 1.647300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097838 0.000000 3 H 1.113202 1.753956 0.000000 4 C 1.519375 2.234474 2.164438 0.000000 5 H 2.285810 2.687774 2.733933 1.078044 0.000000 6 C 2.351688 3.301276 2.870838 1.387347 2.212755 7 H 3.394743 4.317416 3.824994 2.207518 2.686049 8 C 1.518757 2.233667 2.164812 2.324327 3.363858 9 H 2.285591 2.685069 2.738474 3.363314 4.367642 10 C 2.351764 3.300682 2.872418 2.293769 3.341739 11 H 3.395071 4.316009 3.829069 3.320895 4.334081 12 C 3.105637 2.696796 4.070908 3.794265 4.460471 13 C 3.466004 2.636123 4.344389 4.133770 4.483843 14 C 3.456287 2.623526 4.331629 3.734776 3.772946 15 C 3.092247 2.679503 4.051410 2.750160 2.658210 16 C 2.690758 2.743555 3.772602 2.200002 2.605030 17 C 2.694792 2.748080 3.779242 2.834932 3.577307 18 H 4.258105 3.337254 4.997784 5.112180 5.455714 19 H 4.239841 3.314340 4.972478 4.489856 4.313604 20 H 3.386754 3.659863 4.385170 2.437842 2.709525 21 H 3.384247 3.660615 4.386254 3.423983 4.273100 22 O 3.829466 3.494484 4.638048 3.147414 2.628204 23 O 3.834219 3.504549 4.651453 4.722844 5.501779 6 7 8 9 10 6 C 0.000000 7 H 1.076510 0.000000 8 C 2.293585 3.320912 0.000000 9 H 3.341628 4.334113 1.077789 0.000000 10 C 1.435661 2.227494 1.386832 2.212806 0.000000 11 H 2.227691 2.649206 2.206476 2.685597 1.076457 12 C 4.263311 5.174363 2.762277 2.671059 3.739189 13 C 4.991369 5.898324 3.740863 3.773353 4.794376 14 C 4.793552 5.590421 4.129352 4.473644 4.987804 15 C 3.740647 4.367589 3.795433 4.458298 4.266573 16 C 2.689909 3.317748 2.846801 3.588749 3.039488 17 C 3.032065 3.823531 2.216262 2.623702 2.692544 18 H 5.983875 6.928582 4.498847 4.316336 5.669905 19 H 5.667536 6.425330 5.101215 5.437723 5.977038 20 H 2.547181 2.817059 3.445546 4.294138 3.183703 21 H 3.162035 3.802659 2.448073 2.729178 2.538641 22 O 4.183715 4.601813 4.731169 5.505259 5.019530 23 O 5.006054 5.930082 3.146589 2.629433 4.169397 11 12 13 14 15 11 H 0.000000 12 C 4.359295 0.000000 13 C 5.585566 1.502086 0.000000 14 C 5.892760 2.480660 1.333211 0.000000 15 C 5.178417 2.927551 2.482642 1.501625 0.000000 16 C 3.830900 2.499460 2.884088 2.544846 1.490958 17 C 3.317413 1.489584 2.544566 2.880630 2.498462 18 H 6.419994 2.197160 1.092731 2.137410 3.497959 19 H 6.920877 3.496560 2.136863 1.093255 2.195966 20 H 3.825988 3.480826 3.938168 3.487225 2.186949 21 H 2.805991 2.185486 3.488393 3.938013 3.482552 22 O 5.944760 4.140116 3.567939 2.364074 1.212842 23 O 4.579211 1.213001 2.364327 3.566634 4.140306 16 17 18 19 20 16 C 0.000000 17 C 1.374497 0.000000 18 H 3.973542 3.507023 0.000000 19 H 3.507373 3.970639 2.529779 0.000000 20 H 1.092884 2.154572 5.025054 4.348771 0.000000 21 H 2.154475 1.093021 4.349105 5.026387 2.508166 22 O 2.376532 3.605587 4.494503 2.579374 2.622672 23 O 3.606326 2.375591 2.580976 4.493887 4.505491 21 22 23 21 H 0.000000 22 O 4.506247 0.000000 23 O 2.622300 5.352702 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.039011 0.011223 1.392255 2 1 0 0.015287 0.008452 1.698354 3 1 0 -1.615179 0.022609 2.344683 4 6 0 -1.482264 1.168606 0.513341 5 1 0 -1.217004 2.191184 0.728165 6 6 0 -2.523712 0.722229 -0.287200 7 1 0 -3.174427 1.326771 -0.895454 8 6 0 -1.493172 -1.155615 0.532692 9 1 0 -1.230852 -2.176331 0.758429 10 6 0 -2.528305 -0.713391 -0.277395 11 1 0 -3.178616 -1.322395 -0.881522 12 6 0 1.133927 -1.467941 -0.261650 13 6 0 2.215222 -0.677355 0.418082 14 6 0 2.216100 0.655835 0.425481 15 6 0 1.143367 1.459577 -0.251366 16 6 0 0.080836 0.689026 -0.958640 17 6 0 0.076133 -0.685463 -0.959976 18 1 0 2.988884 -1.279485 0.900730 19 1 0 2.988293 1.250212 0.921104 20 1 0 -0.477330 1.258616 -1.705910 21 1 0 -0.495977 -1.249477 -1.701106 22 8 0 1.177671 2.671899 -0.242350 23 8 0 1.147603 -2.680718 -0.242802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1307067 0.9427700 0.6141708 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5041130347 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000582 -0.000027 0.002505 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.461835088430E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0011 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 0.000251629 0.000044484 -0.000224558 2 1 -0.000340431 0.000061923 -0.000354290 3 1 0.000046376 0.000029634 -0.000199368 4 6 0.011831531 -0.003645225 -0.010596421 5 1 -0.000003325 0.000060772 -0.000121391 6 6 0.000127844 0.000129518 -0.000236790 7 1 0.000028487 -0.000014268 0.000489949 8 6 0.011343016 0.003250831 -0.010275116 9 1 -0.000090329 -0.000077292 -0.000010068 10 6 0.000157935 -0.000028000 -0.000088567 11 1 0.000153650 0.000001468 0.000278539 12 6 0.000472361 -0.000338705 -0.000121131 13 6 -0.000147464 0.000052356 -0.000104077 14 6 0.000976815 -0.000336651 0.000232946 15 6 -0.001707303 0.000546542 0.000935871 16 6 -0.011002054 0.003600922 0.010183868 17 6 -0.011704020 -0.003295999 0.010314899 18 1 -0.000106725 0.000058189 0.000067003 19 1 -0.000405567 0.000007072 0.000109978 20 1 -0.000152774 -0.000225477 -0.000069770 21 1 -0.000228848 0.000110485 0.000110975 22 8 0.000596165 -0.000230366 -0.000386185 23 8 -0.000096971 0.000237788 0.000063704 ------------------------------------------------------------------- Cartesian Forces: Max 0.011831531 RMS 0.003825571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011892678 RMS 0.001655183 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= -2.98D-05 DEPred=-4.33D-05 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 2.0292D+00 1.9811D-01 Trust test= 6.89D-01 RLast= 6.60D-02 DXMaxT set to 1.21D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00436 0.00628 0.00797 0.01121 0.01435 Eigenvalues --- 0.01484 0.01782 0.02029 0.02091 0.02456 Eigenvalues --- 0.02676 0.02874 0.03030 0.03260 0.03522 Eigenvalues --- 0.03819 0.04657 0.04824 0.05450 0.06036 Eigenvalues --- 0.07278 0.08174 0.09527 0.10032 0.11782 Eigenvalues --- 0.12938 0.14396 0.14742 0.15037 0.15766 Eigenvalues --- 0.16040 0.19280 0.20058 0.20186 0.21844 Eigenvalues --- 0.22388 0.24795 0.25009 0.28246 0.29163 Eigenvalues --- 0.29516 0.30714 0.31731 0.32132 0.32239 Eigenvalues --- 0.32417 0.33687 0.34235 0.34376 0.34603 Eigenvalues --- 0.35606 0.35820 0.36723 0.36975 0.37009 Eigenvalues --- 0.47679 0.50984 0.54312 0.65545 1.00401 Eigenvalues --- 1.009741000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.05675474D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79430 0.41634 -0.08917 -0.17079 0.04932 Iteration 1 RMS(Cart)= 0.00374702 RMS(Int)= 0.00002647 Iteration 2 RMS(Cart)= 0.00001755 RMS(Int)= 0.00001892 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001892 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07461 0.00137 -0.00053 0.00007 -0.00047 2.07414 R2 2.10365 0.00013 -0.00032 0.00100 0.00069 2.10433 R3 2.87120 -0.00049 -0.00028 -0.00037 -0.00065 2.87055 R4 2.87003 -0.00048 -0.00029 -0.00023 -0.00052 2.86951 R5 4.95775 0.00360 -0.00082 0.00788 0.00704 4.96479 R6 2.03721 -0.00009 -0.00007 -0.00044 -0.00051 2.03670 R7 2.62171 -0.00057 0.00014 0.00080 0.00094 2.62265 R8 4.15740 0.01189 0.00000 0.00000 0.00000 4.15740 R9 2.03431 -0.00089 0.00017 -0.00029 -0.00011 2.03420 R10 2.71301 0.00021 -0.00096 -0.00056 -0.00152 2.71148 R11 5.32347 0.00221 -0.00049 -0.00078 -0.00128 5.32218 R12 2.03673 -0.00009 0.00001 -0.00054 -0.00053 2.03620 R13 2.62073 -0.00060 0.00033 0.00063 0.00096 2.62169 R14 4.18813 0.01166 0.00000 0.00000 0.00000 4.18813 R15 2.03421 -0.00079 0.00024 -0.00030 -0.00006 2.03415 R16 5.30256 0.00236 -0.00094 0.00354 0.00260 5.30516 R17 2.83853 -0.00025 0.00053 -0.00053 0.00000 2.83853 R18 2.81491 0.00005 0.00025 -0.00017 0.00007 2.81498 R19 2.29224 0.00024 0.00000 0.00009 0.00009 2.29233 R20 2.51940 -0.00009 0.00011 -0.00025 -0.00013 2.51927 R21 2.06496 0.00004 0.00003 -0.00007 -0.00004 2.06492 R22 2.83766 -0.00038 0.00042 -0.00017 0.00025 2.83791 R23 2.06595 -0.00008 0.00016 -0.00050 -0.00034 2.06561 R24 2.81750 -0.00010 0.00015 -0.00021 -0.00007 2.81744 R25 2.29194 0.00023 -0.00006 0.00028 0.00022 2.29216 R26 2.59742 -0.00017 -0.00046 0.00172 0.00127 2.59869 R27 2.06525 0.00045 -0.00082 -0.00055 -0.00138 2.06388 R28 2.06551 0.00030 -0.00059 -0.00088 -0.00147 2.06404 A1 1.83229 0.00129 -0.00087 0.00269 0.00181 1.83410 A2 2.03016 -0.00036 0.00067 -0.00169 -0.00103 2.02913 A3 2.02978 -0.00077 0.00072 -0.00196 -0.00123 2.02855 A4 1.91361 -0.00054 -0.00065 0.00091 0.00027 1.91388 A5 1.91485 -0.00036 -0.00063 0.00075 0.00012 1.91497 A6 1.74224 0.00060 0.00069 -0.00065 0.00003 1.74227 A7 2.30461 0.00060 0.00034 0.00072 0.00107 2.30568 A8 2.13590 0.00015 0.00022 0.00097 0.00119 2.13709 A9 1.88357 0.00002 0.00007 -0.00053 -0.00047 1.88310 A10 2.22042 0.00026 -0.00003 -0.00141 -0.00144 2.21898 A11 2.21318 -0.00076 0.00012 -0.00191 -0.00178 2.21140 A12 1.89674 0.00013 0.00028 -0.00015 0.00014 1.89687 A13 2.16939 0.00059 -0.00042 0.00193 0.00153 2.17092 A14 1.12657 0.00220 0.00005 0.00256 0.00259 1.12916 A15 2.13682 0.00013 0.00009 0.00058 0.00066 2.13748 A16 1.88474 0.00005 0.00002 -0.00078 -0.00077 1.88396 A17 2.22181 0.00021 0.00001 -0.00102 -0.00100 2.22081 A18 1.89702 0.00008 0.00038 -0.00048 -0.00011 1.89691 A19 2.16982 0.00038 -0.00025 0.00164 0.00139 2.17120 A20 2.21222 -0.00050 -0.00008 -0.00162 -0.00169 2.21053 A21 1.12814 0.00247 -0.00047 0.00266 0.00218 1.13032 A22 2.03405 0.00011 0.00012 0.00075 0.00087 2.03493 A23 2.10724 -0.00006 -0.00002 -0.00082 -0.00092 2.10631 A24 2.14182 -0.00005 0.00003 0.00004 -0.00002 2.14180 A25 2.12857 -0.00011 -0.00022 0.00027 0.00011 2.12868 A26 2.00372 0.00001 0.00014 -0.00087 -0.00076 2.00295 A27 2.15089 0.00010 0.00008 0.00061 0.00066 2.15155 A28 1.32367 0.00091 -0.00038 -0.00003 -0.00042 1.32325 A29 1.31966 0.00077 0.00131 -0.00295 -0.00163 1.31803 A30 2.10218 -0.00108 0.00009 0.00667 0.00676 2.10893 A31 2.13207 0.00006 -0.00021 -0.00085 -0.00101 2.13106 A32 2.14915 -0.00007 0.00007 0.00114 0.00118 2.15033 A33 2.00196 0.00001 0.00015 -0.00029 -0.00017 2.00178 A34 2.03342 0.00009 0.00014 0.00108 0.00126 2.03468 A35 2.10768 0.00007 -0.00001 -0.00080 -0.00086 2.10682 A36 2.14156 -0.00015 0.00016 -0.00014 -0.00004 2.14153 A37 2.11731 -0.00003 0.00002 -0.00061 -0.00054 2.11678 A38 2.00311 0.00019 -0.00017 -0.00013 -0.00031 2.00281 A39 2.11620 0.00019 -0.00018 0.00043 0.00026 2.11646 A40 2.12047 -0.00011 -0.00007 -0.00085 -0.00088 2.11959 A41 2.00260 0.00029 -0.00018 -0.00008 -0.00028 2.00232 A42 2.11585 0.00020 -0.00028 0.00176 0.00146 2.11731 A43 1.88060 -0.00017 0.00023 -0.00134 -0.00109 1.87952 A44 1.89207 -0.00049 0.00013 -0.00265 -0.00250 1.88956 D1 -2.79054 -0.00035 0.00113 -0.00285 -0.00171 -2.79225 D2 -0.67220 -0.00030 0.00007 -0.00073 -0.00065 -0.67286 D3 1.37295 -0.00038 0.00213 -0.00459 -0.00244 1.37051 D4 -0.80093 -0.00082 0.00030 -0.00371 -0.00341 -0.80434 D5 2.63215 -0.00224 -0.00054 -0.00023 -0.00076 2.63140 D6 1.27370 0.00022 -0.00088 -0.00066 -0.00154 1.27217 D7 -1.57640 -0.00120 -0.00172 0.00282 0.00111 -1.57529 D8 -2.99942 -0.00009 -0.00149 0.00020 -0.00130 -3.00072 D9 0.43366 -0.00151 -0.00233 0.00368 0.00135 0.43502 D10 0.79088 0.00057 0.00049 0.00261 0.00310 0.79398 D11 -2.63034 0.00195 0.00089 -0.00176 -0.00088 -2.63122 D12 -1.28444 -0.00032 0.00162 -0.00014 0.00149 -1.28295 D13 1.57752 0.00106 0.00202 -0.00451 -0.00249 1.57502 D14 2.98963 0.00013 0.00225 -0.00112 0.00113 2.99076 D15 -0.43160 0.00150 0.00265 -0.00549 -0.00285 -0.43445 D16 -1.80081 0.00026 -0.00069 0.00271 0.00201 -1.79880 D17 0.45341 -0.00057 -0.00141 0.00332 0.00193 0.45534 D18 2.38143 -0.00009 -0.00056 0.00105 0.00049 2.38192 D19 2.94154 0.00144 0.00127 0.00064 0.00191 2.94344 D20 -0.29185 0.00107 0.00132 -0.00072 0.00059 -0.29126 D21 0.10965 -0.00005 0.00032 0.00382 0.00414 0.11379 D22 -3.12373 -0.00042 0.00038 0.00245 0.00283 -3.12090 D23 1.16190 0.00124 -0.00001 -0.00293 -0.00294 1.15896 D24 -1.87438 0.00170 -0.00011 -0.00121 -0.00133 -1.87571 D25 0.00371 0.00000 0.00046 -0.00293 -0.00247 0.00124 D26 -3.04593 0.00040 -0.00007 0.00221 0.00214 -3.04379 D27 3.05635 -0.00045 0.00054 -0.00450 -0.00396 3.05239 D28 0.00671 -0.00005 0.00000 0.00064 0.00066 0.00736 D29 -0.08680 0.00059 -0.00002 0.00087 0.00086 -0.08595 D30 0.28618 -0.00106 -0.00206 0.00535 0.00329 0.28948 D31 -2.95020 -0.00141 -0.00152 0.00027 -0.00124 -2.95144 D32 3.13057 0.00038 -0.00162 0.00103 -0.00059 3.12998 D33 -0.10581 0.00003 -0.00108 -0.00405 -0.00513 -0.11094 D34 1.85671 -0.00158 -0.00027 -0.00323 -0.00349 1.85321 D35 -1.17612 -0.00115 -0.00092 0.00275 0.00183 -1.17428 D36 0.09615 -0.00015 -0.00022 0.00163 0.00142 0.09757 D37 0.02633 0.00008 0.00065 0.00585 0.00650 0.03283 D38 -3.11724 0.00026 -0.00050 0.00952 0.00902 -3.10822 D39 -3.12814 0.00036 -0.00229 0.00366 0.00136 -3.12679 D40 0.01148 0.00054 -0.00344 0.00732 0.00387 0.01535 D41 -0.01993 0.00016 0.00048 -0.00844 -0.00796 -0.02789 D42 2.80991 0.00152 -0.00137 -0.00528 -0.00665 2.80325 D43 3.13482 -0.00013 0.00350 -0.00619 -0.00269 3.13213 D44 -0.31853 0.00123 0.00165 -0.00303 -0.00139 -0.31992 D45 1.08416 0.00119 -0.00136 -0.00241 -0.00376 1.08039 D46 -0.00711 -0.00056 -0.00288 0.00102 -0.00186 -0.00897 D47 3.13228 0.00045 -0.00148 0.00560 0.00413 3.13641 D48 -2.05530 0.00100 -0.00011 -0.00639 -0.00649 -2.06179 D49 3.13662 -0.00075 -0.00163 -0.00295 -0.00459 3.13203 D50 -0.00717 0.00026 -0.00024 0.00163 0.00140 -0.00577 D51 -1.11148 -0.00105 0.00318 -0.00348 -0.00031 -1.11179 D52 2.06373 -0.00169 -0.00758 -0.00801 -0.01558 2.04816 D53 -0.01824 0.00077 0.00387 -0.00549 -0.00162 -0.01986 D54 -3.12622 0.00013 -0.00690 -0.01001 -0.01689 3.14008 D55 3.12538 -0.00016 0.00258 -0.00971 -0.00714 3.11824 D56 0.01740 -0.00080 -0.00819 -0.01424 -0.02240 -0.00500 D57 0.02433 -0.00052 -0.00270 0.00281 0.00011 0.02444 D58 -2.79788 -0.00173 -0.00179 0.00373 0.00197 -2.79591 D59 3.13159 0.00013 0.00825 0.00742 0.01569 -3.13591 D60 0.30938 -0.00108 0.00917 0.00834 0.01755 0.32693 D61 -0.00513 0.00009 0.00065 0.00416 0.00482 -0.00030 D62 -2.81487 -0.00137 0.00261 0.00115 0.00377 -2.81110 D63 2.79648 0.00137 -0.00035 0.00306 0.00272 2.79920 D64 -0.01326 -0.00009 0.00161 0.00005 0.00167 -0.01160 D65 -2.05897 0.00141 -0.00217 -0.00120 -0.00337 -2.06233 D66 1.40178 0.00025 -0.00127 -0.00007 -0.00134 1.40044 D67 2.04849 -0.00128 0.00054 -0.00446 -0.00393 2.04457 D68 -1.40395 0.00001 -0.00127 -0.00182 -0.00308 -1.40703 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.026607 0.001800 NO RMS Displacement 0.003749 0.001200 NO Predicted change in Energy=-2.233558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093773 0.044859 -0.384106 2 1 0 0.125178 0.055424 0.691369 3 1 0 0.901988 0.039161 -0.882561 4 6 0 -0.924821 -1.121982 -0.889376 5 1 0 -0.723551 -2.141635 -0.604072 6 6 0 -1.642406 -0.687305 -1.994928 7 1 0 -2.192410 -1.301465 -2.687062 8 6 0 -0.924040 1.201792 -0.911309 9 1 0 -0.728309 2.225706 -0.638693 10 6 0 -1.642598 0.747494 -2.007663 11 1 0 -2.197766 1.349397 -2.706369 12 6 0 -1.928780 1.520341 1.636738 13 6 0 -1.336826 0.743167 2.777724 14 6 0 -1.318546 -0.589799 2.789418 15 6 0 -1.897795 -1.405728 1.669592 16 6 0 -2.522697 -0.649253 0.547052 17 6 0 -2.536349 0.725774 0.532881 18 1 0 -0.928976 1.355449 3.585675 19 1 0 -0.889103 -1.175428 3.606384 20 1 0 -3.217039 -1.229327 -0.064673 21 1 0 -3.234447 1.280046 -0.098342 22 8 0 -1.866133 -2.617741 1.705541 23 8 0 -1.919319 2.733334 1.643148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097587 0.000000 3 H 1.113566 1.755264 0.000000 4 C 1.519032 2.233280 2.164609 0.000000 5 H 2.285992 2.688043 2.734191 1.077775 0.000000 6 C 2.351399 3.300332 2.870376 1.387847 2.212205 7 H 3.394181 4.315803 3.824762 2.206959 2.683706 8 C 1.518480 2.232397 2.164929 2.323878 3.363494 9 H 2.285507 2.684702 2.738306 3.362808 4.367480 10 C 2.351274 3.299813 2.870977 2.293624 3.340924 11 H 3.394335 4.314517 3.827725 3.321079 4.333620 12 C 3.102920 2.694151 4.068662 3.790918 4.459134 13 C 3.468427 2.638811 4.348056 4.134750 4.487174 14 C 3.460364 2.627254 4.337026 3.737883 3.778623 15 C 3.094572 2.680356 4.054623 2.752364 2.662697 16 C 2.692308 2.743837 3.774411 2.200002 2.605612 17 C 2.696422 2.749221 3.781148 2.834439 3.577839 18 H 4.263141 3.343399 5.005015 5.115053 5.461298 19 H 4.248019 3.322812 4.983358 4.496220 4.323067 20 H 3.388271 3.659590 4.386842 2.438426 2.709380 21 H 3.386914 3.662025 4.389179 3.424887 4.274139 22 O 3.820645 3.484204 4.628163 3.139580 2.620398 23 O 3.830180 3.501007 4.647316 4.718704 5.499561 6 7 8 9 10 6 C 0.000000 7 H 1.076450 0.000000 8 C 2.293244 3.320897 0.000000 9 H 3.340745 4.333629 1.077510 0.000000 10 C 1.434855 2.227579 1.387337 2.212491 0.000000 11 H 2.227718 2.650937 2.205994 2.683749 1.076424 12 C 4.259661 5.169848 2.757448 2.667631 3.736422 13 C 4.991777 5.897154 3.740280 3.773607 4.795148 14 C 4.796287 5.591238 4.130474 4.475197 4.990526 15 C 3.743002 4.367848 3.795842 4.459057 4.268922 16 C 2.690358 3.315714 2.847612 3.590433 3.041718 17 C 3.030799 3.820474 2.216263 2.625146 2.693256 18 H 5.985395 6.928396 4.499611 4.317742 5.671357 19 H 5.672780 6.428215 5.105090 5.441897 5.981881 20 H 2.549341 2.816379 3.447460 4.296571 3.187773 21 H 3.162610 3.801514 2.450515 2.732577 2.542263 22 O 4.179727 4.597173 4.724858 5.499914 5.016240 23 O 5.001305 5.924938 3.140295 2.623545 4.165160 11 12 13 14 15 11 H 0.000000 12 C 4.354785 0.000000 13 C 5.584264 1.502085 0.000000 14 C 5.893826 2.480675 1.333143 0.000000 15 C 5.179742 2.926418 2.482014 1.501760 0.000000 16 C 3.832092 2.499458 2.884618 2.545923 1.490923 17 C 3.316064 1.489623 2.545286 2.881968 2.498633 18 H 6.418698 2.196623 1.092710 2.137704 3.497725 19 H 6.923741 3.496799 2.137321 1.093076 2.195828 20 H 3.829789 3.480673 3.937659 3.486992 2.186138 21 H 2.807369 2.184722 3.487257 3.937786 3.482185 22 O 5.942484 4.139128 3.567274 2.363724 1.212959 23 O 4.572868 1.213046 2.363752 3.566240 4.139202 16 17 18 19 20 16 C 0.000000 17 C 1.375168 0.000000 18 H 3.973916 3.507092 0.000000 19 H 3.507849 3.971701 2.531276 0.000000 20 H 1.092156 2.154722 5.024076 4.347281 0.000000 21 H 2.155300 1.092246 4.346592 5.025434 2.509659 22 O 2.376577 3.606025 4.494375 2.578383 2.624176 23 O 3.606576 2.375651 2.579293 4.493780 4.505931 21 22 23 21 H 0.000000 22 O 4.507663 0.000000 23 O 2.621907 5.351703 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.038670 0.013914 1.391980 2 1 0 0.015700 0.011147 1.696932 3 1 0 -1.615768 0.026526 2.344255 4 6 0 -1.480578 1.170035 0.511322 5 1 0 -1.217020 2.193068 0.724718 6 6 0 -2.522736 0.722642 -0.288593 7 1 0 -3.171056 1.327821 -0.898662 8 6 0 -1.492030 -1.153709 0.533551 9 1 0 -1.231461 -2.174239 0.760822 10 6 0 -2.528948 -0.712140 -0.275475 11 1 0 -3.177922 -1.323035 -0.879071 12 6 0 1.130108 -1.468383 -0.259477 13 6 0 2.216165 -0.679532 0.414655 14 6 0 2.220342 0.653591 0.420498 15 6 0 1.147171 1.457982 -0.255181 16 6 0 0.082062 0.689611 -0.960872 17 6 0 0.075234 -0.685540 -0.961883 18 1 0 2.991373 -1.283583 0.892347 19 1 0 2.997395 1.247634 0.908471 20 1 0 -0.474327 1.259746 -1.707987 21 1 0 -0.495174 -1.249821 -1.702978 22 8 0 1.174990 2.670417 -0.232838 23 8 0 1.141202 -2.681178 -0.237411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1314141 0.9432855 0.6143763 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5414551559 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 -0.000131 0.000441 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.461612281873E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0011 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 0.000302757 0.000036798 -0.000024026 2 1 -0.000149661 0.000029276 -0.000205197 3 1 -0.000102180 0.000027746 -0.000050786 4 6 0.011526848 -0.003577607 -0.010868942 5 1 0.000006949 -0.000055830 0.000089572 6 6 0.000192721 -0.000284096 -0.000128780 7 1 0.000039737 0.000047475 0.000347324 8 6 0.011255945 0.003156638 -0.010699425 9 1 -0.000087662 0.000055732 0.000104799 10 6 -0.000220806 0.000351623 0.000356313 11 1 0.000194217 -0.000054460 0.000125795 12 6 -0.000083496 -0.000254936 0.000231718 13 6 -0.000077656 0.000070513 -0.000131232 14 6 -0.000023057 -0.000303555 0.000422742 15 6 0.000056881 0.000312665 0.000065326 16 6 -0.011094145 0.004244913 0.010497594 17 6 -0.010926974 -0.003799802 0.010422829 18 1 0.000064649 0.000020252 0.000035087 19 1 -0.000190991 0.000025563 0.000075861 20 1 -0.000354316 -0.000349793 -0.000301395 21 1 -0.000358471 0.000170409 -0.000200352 22 8 -0.000007757 -0.000154524 -0.000106861 23 8 0.000036468 0.000285000 -0.000057963 ------------------------------------------------------------------- Cartesian Forces: Max 0.011526848 RMS 0.003827378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011614782 RMS 0.001622098 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= -2.23D-05 DEPred=-2.23D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 2.0292D+00 1.4832D-01 Trust test= 9.98D-01 RLast= 4.94D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00351 0.00650 0.00876 0.01139 0.01439 Eigenvalues --- 0.01493 0.01818 0.02027 0.02111 0.02549 Eigenvalues --- 0.02649 0.02753 0.03056 0.03331 0.03594 Eigenvalues --- 0.03807 0.04670 0.04840 0.05156 0.06031 Eigenvalues --- 0.07301 0.08098 0.09453 0.10019 0.11909 Eigenvalues --- 0.12835 0.14700 0.14728 0.15008 0.16002 Eigenvalues --- 0.16118 0.19150 0.19883 0.20094 0.21862 Eigenvalues --- 0.22502 0.24929 0.25010 0.28295 0.29140 Eigenvalues --- 0.29535 0.30749 0.31780 0.32181 0.32254 Eigenvalues --- 0.33307 0.33775 0.34325 0.34381 0.34852 Eigenvalues --- 0.35641 0.35963 0.36833 0.36992 0.39410 Eigenvalues --- 0.47940 0.53994 0.54393 0.65514 1.00460 Eigenvalues --- 1.008971000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.57893478D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07816 -0.02201 -0.03991 0.00686 -0.02310 Iteration 1 RMS(Cart)= 0.00409318 RMS(Int)= 0.00000826 Iteration 2 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07414 0.00152 -0.00012 0.00023 0.00011 2.07425 R2 2.10433 -0.00007 0.00008 0.00001 0.00009 2.10443 R3 2.87055 -0.00025 -0.00017 -0.00008 -0.00025 2.87031 R4 2.86951 -0.00024 -0.00012 0.00000 -0.00012 2.86939 R5 4.96479 0.00350 0.00054 0.01032 0.01086 4.97565 R6 2.03670 0.00008 -0.00006 -0.00001 -0.00008 2.03662 R7 2.62265 -0.00058 0.00023 0.00017 0.00040 2.62305 R8 4.15740 0.01161 0.00000 0.00000 0.00000 4.15740 R9 2.03420 -0.00088 0.00006 -0.00049 -0.00043 2.03377 R10 2.71148 0.00047 -0.00039 -0.00049 -0.00088 2.71060 R11 5.32218 0.00217 -0.00033 0.00256 0.00223 5.32441 R12 2.03620 0.00006 -0.00007 -0.00002 -0.00009 2.03610 R13 2.62169 -0.00073 0.00025 -0.00002 0.00023 2.62192 R14 4.18813 0.01147 0.00000 0.00000 0.00000 4.18813 R15 2.03415 -0.00077 0.00007 -0.00054 -0.00047 2.03368 R16 5.30516 0.00232 0.00052 0.00614 0.00666 5.31182 R17 2.83853 -0.00026 0.00009 -0.00002 0.00007 2.83860 R18 2.81498 0.00006 0.00003 0.00009 0.00012 2.81510 R19 2.29233 0.00028 -0.00001 0.00029 0.00028 2.29261 R20 2.51927 -0.00006 -0.00003 0.00010 0.00007 2.51934 R21 2.06492 0.00006 -0.00003 0.00018 0.00016 2.06508 R22 2.83791 -0.00045 0.00009 -0.00004 0.00005 2.83797 R23 2.06561 -0.00003 0.00000 -0.00016 -0.00016 2.06545 R24 2.81744 -0.00014 -0.00003 -0.00021 -0.00024 2.81720 R25 2.29216 0.00015 0.00000 0.00025 0.00026 2.29242 R26 2.59869 -0.00059 0.00018 0.00002 0.00020 2.59889 R27 2.06388 0.00082 -0.00042 0.00069 0.00027 2.06415 R28 2.06404 0.00063 -0.00037 0.00037 0.00000 2.06404 A1 1.83410 0.00119 -0.00008 0.00118 0.00111 1.83521 A2 2.02913 -0.00027 0.00006 -0.00053 -0.00048 2.02866 A3 2.02855 -0.00067 -0.00008 0.00006 -0.00002 2.02853 A4 1.91388 -0.00054 -0.00001 -0.00030 -0.00031 1.91357 A5 1.91497 -0.00035 0.00003 -0.00067 -0.00064 1.91433 A6 1.74227 0.00052 0.00009 0.00011 0.00020 1.74247 A7 2.30568 0.00053 -0.00011 0.00094 0.00082 2.30650 A8 2.13709 0.00003 0.00023 0.00024 0.00047 2.13756 A9 1.88310 0.00005 -0.00005 0.00007 0.00002 1.88313 A10 2.21898 0.00036 -0.00027 -0.00003 -0.00030 2.21868 A11 2.21140 -0.00064 -0.00021 -0.00098 -0.00119 2.21021 A12 1.89687 0.00013 0.00004 0.00001 0.00004 1.89692 A13 2.17092 0.00047 0.00015 0.00081 0.00097 2.17189 A14 1.12916 0.00201 0.00028 0.00015 0.00042 1.12959 A15 2.13748 0.00006 0.00011 0.00041 0.00052 2.13800 A16 1.88396 0.00015 -0.00009 0.00034 0.00025 1.88422 A17 2.22081 0.00021 -0.00019 -0.00010 -0.00029 2.22051 A18 1.89691 0.00009 0.00003 0.00023 0.00026 1.89717 A19 2.17120 0.00029 0.00016 0.00082 0.00098 2.17218 A20 2.21053 -0.00040 -0.00025 -0.00087 -0.00113 2.20940 A21 1.13032 0.00233 0.00038 -0.00012 0.00026 1.13058 A22 2.03493 -0.00004 0.00011 0.00023 0.00034 2.03526 A23 2.10631 0.00007 -0.00016 -0.00015 -0.00031 2.10601 A24 2.14180 -0.00003 0.00008 -0.00011 -0.00003 2.14177 A25 2.12868 -0.00013 -0.00001 -0.00005 -0.00007 2.12861 A26 2.00295 0.00008 -0.00010 -0.00011 -0.00021 2.00274 A27 2.15155 0.00005 0.00012 0.00016 0.00028 2.15183 A28 1.32325 0.00097 -0.00013 -0.00110 -0.00123 1.32202 A29 1.31803 0.00060 -0.00044 -0.00409 -0.00452 1.31350 A30 2.10893 -0.00109 0.00132 0.00559 0.00691 2.11584 A31 2.13106 0.00015 -0.00007 -0.00042 -0.00050 2.13056 A32 2.15033 -0.00016 0.00012 0.00038 0.00049 2.15082 A33 2.00178 0.00001 -0.00005 0.00004 0.00000 2.00179 A34 2.03468 -0.00006 0.00008 0.00046 0.00053 2.03521 A35 2.10682 0.00017 -0.00019 -0.00003 -0.00021 2.10661 A36 2.14153 -0.00010 0.00014 -0.00044 -0.00030 2.14123 A37 2.11678 0.00007 0.00002 -0.00017 -0.00016 2.11662 A38 2.00281 0.00014 0.00012 -0.00069 -0.00056 2.00224 A39 2.11646 0.00015 -0.00004 0.00015 0.00012 2.11658 A40 2.11959 0.00002 -0.00015 -0.00027 -0.00042 2.11917 A41 2.00232 0.00031 -0.00007 -0.00020 -0.00026 2.00206 A42 2.11731 0.00003 0.00015 -0.00016 -0.00001 2.11730 A43 1.87952 -0.00001 -0.00009 -0.00099 -0.00109 1.87843 A44 1.88956 -0.00033 -0.00048 -0.00178 -0.00226 1.88731 D1 -2.79225 -0.00033 0.00033 0.00191 0.00223 -2.79002 D2 -0.67286 -0.00030 0.00029 0.00208 0.00236 -0.67049 D3 1.37051 -0.00035 0.00039 0.00185 0.00224 1.37274 D4 -0.80434 -0.00070 -0.00042 0.00002 -0.00040 -0.80474 D5 2.63140 -0.00219 -0.00008 -0.00088 -0.00096 2.63044 D6 1.27217 0.00025 -0.00049 0.00098 0.00048 1.27265 D7 -1.57529 -0.00123 -0.00015 0.00008 -0.00007 -1.57536 D8 -3.00072 -0.00009 -0.00042 0.00017 -0.00025 -3.00097 D9 0.43502 -0.00158 -0.00008 -0.00073 -0.00081 0.43421 D10 0.79398 0.00048 0.00053 0.00036 0.00090 0.79488 D11 -2.63122 0.00194 -0.00009 0.00252 0.00243 -2.62879 D12 -1.28295 -0.00034 0.00066 -0.00071 -0.00005 -1.28300 D13 1.57502 0.00112 0.00005 0.00144 0.00149 1.57651 D14 2.99076 0.00014 0.00062 -0.00018 0.00043 2.99119 D15 -0.43445 0.00160 0.00000 0.00197 0.00197 -0.43248 D16 -1.79880 0.00019 -0.00039 -0.00408 -0.00447 -1.80327 D17 0.45534 -0.00048 -0.00017 -0.00178 -0.00194 0.45340 D18 2.38192 -0.00008 -0.00053 -0.00425 -0.00479 2.37713 D19 2.94344 0.00143 0.00036 0.00099 0.00135 2.94479 D20 -0.29126 0.00104 0.00014 -0.00076 -0.00062 -0.29188 D21 0.11379 -0.00007 0.00062 -0.00003 0.00059 0.11438 D22 -3.12090 -0.00046 0.00039 -0.00177 -0.00138 -3.12229 D23 1.15896 0.00127 -0.00011 0.00061 0.00049 1.15945 D24 -1.87571 0.00175 0.00015 0.00268 0.00283 -1.87288 D25 0.00124 0.00008 -0.00013 0.00207 0.00194 0.00317 D26 -3.04379 0.00037 0.00047 0.00027 0.00074 -3.04305 D27 3.05239 -0.00036 -0.00037 0.00025 -0.00012 3.05227 D28 0.00736 -0.00008 0.00023 -0.00155 -0.00132 0.00605 D29 -0.08595 0.00063 -0.00025 -0.00325 -0.00350 -0.08944 D30 0.28948 -0.00117 0.00006 -0.00251 -0.00245 0.28703 D31 -2.95144 -0.00141 -0.00053 -0.00054 -0.00107 -2.95251 D32 3.12998 0.00035 -0.00053 -0.00011 -0.00064 3.12934 D33 -0.11094 0.00010 -0.00112 0.00186 0.00074 -0.11020 D34 1.85321 -0.00150 -0.00026 0.00358 0.00333 1.85654 D35 -1.17428 -0.00119 0.00044 0.00137 0.00180 -1.17248 D36 0.09757 -0.00008 -0.00013 -0.00095 -0.00108 0.09649 D37 0.03283 -0.00001 0.00077 0.00401 0.00478 0.03761 D38 -3.10822 0.00014 0.00143 0.00353 0.00496 -3.10326 D39 -3.12679 0.00043 0.00221 0.00278 0.00499 -3.12180 D40 0.01535 0.00057 0.00287 0.00230 0.00516 0.02051 D41 -0.02789 0.00024 -0.00071 -0.00466 -0.00537 -0.03325 D42 2.80325 0.00151 -0.00094 -0.00680 -0.00774 2.79551 D43 3.13213 -0.00020 -0.00217 -0.00340 -0.00557 3.12656 D44 -0.31992 0.00106 -0.00240 -0.00554 -0.00795 -0.32786 D45 1.08039 0.00115 -0.00048 -0.00504 -0.00552 1.07488 D46 -0.00897 -0.00038 0.00018 0.00106 0.00124 -0.00773 D47 3.13641 0.00042 0.00103 0.00100 0.00203 3.13845 D48 -2.06179 0.00099 -0.00119 -0.00451 -0.00571 -2.06750 D49 3.13203 -0.00053 -0.00054 0.00159 0.00105 3.13308 D50 -0.00577 0.00026 0.00031 0.00153 0.00184 -0.00393 D51 -1.11179 -0.00120 -0.00065 -0.00081 -0.00145 -1.11324 D52 2.04816 -0.00139 -0.00152 -0.00082 -0.00233 2.04583 D53 -0.01986 0.00051 -0.00115 -0.00545 -0.00660 -0.02646 D54 3.14008 0.00031 -0.00202 -0.00546 -0.00747 3.13261 D55 3.11824 -0.00022 -0.00194 -0.00539 -0.00733 3.11091 D56 -0.00500 -0.00042 -0.00280 -0.00540 -0.00821 -0.01321 D57 0.02444 -0.00027 0.00119 0.00473 0.00593 0.03037 D58 -2.79591 -0.00153 0.00087 0.00703 0.00789 -2.78802 D59 -3.13591 -0.00006 0.00207 0.00475 0.00682 -3.12908 D60 0.32693 -0.00132 0.00174 0.00704 0.00879 0.33572 D61 -0.00030 -0.00010 -0.00028 0.00026 -0.00002 -0.00032 D62 -2.81110 -0.00149 0.00001 0.00256 0.00257 -2.80853 D63 2.79920 0.00124 0.00010 -0.00234 -0.00224 2.79697 D64 -0.01160 -0.00015 0.00039 -0.00004 0.00035 -0.01125 D65 -2.06233 0.00154 0.00056 0.00157 0.00213 -2.06021 D66 1.40044 0.00030 0.00022 0.00393 0.00415 1.40459 D67 2.04457 -0.00116 0.00012 0.00402 0.00414 2.04870 D68 -1.40703 0.00010 -0.00017 0.00185 0.00168 -1.40535 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.019203 0.001800 NO RMS Displacement 0.004095 0.001200 NO Predicted change in Energy=-7.345042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094446 0.046364 -0.385952 2 1 0 0.123383 0.058264 0.689796 3 1 0 0.901332 0.041064 -0.884484 4 6 0 -0.923984 -1.121856 -0.890120 5 1 0 -0.722208 -2.141062 -0.603738 6 6 0 -1.642147 -0.689059 -1.996297 7 1 0 -2.191860 -1.305361 -2.686400 8 6 0 -0.925207 1.201933 -0.915184 9 1 0 -0.730637 2.226499 -0.644389 10 6 0 -1.644829 0.745263 -2.010007 11 1 0 -2.200881 1.346465 -2.708235 12 6 0 -1.924618 1.520373 1.638384 13 6 0 -1.338797 0.741924 2.781712 14 6 0 -1.321976 -0.591104 2.792641 15 6 0 -1.895633 -1.405084 1.668487 16 6 0 -2.520799 -0.647559 0.546969 17 6 0 -2.533589 0.727592 0.533929 18 1 0 -0.934299 1.353560 3.591945 19 1 0 -0.898801 -1.178127 3.611760 20 1 0 -3.217321 -1.226873 -0.063252 21 1 0 -3.233356 1.282815 -0.094604 22 8 0 -1.858688 -2.617208 1.699926 23 8 0 -1.909157 2.733458 1.643476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097645 0.000000 3 H 1.113614 1.756092 0.000000 4 C 1.518900 2.232890 2.164300 0.000000 5 H 2.286121 2.687989 2.734296 1.077733 0.000000 6 C 2.351476 3.300104 2.870278 1.388056 2.212198 7 H 3.393873 4.314919 3.824605 2.206311 2.682491 8 C 1.518417 2.232371 2.164441 2.323925 3.363603 9 H 2.285720 2.685264 2.738083 3.362922 4.367758 10 C 2.351532 3.299618 2.871522 2.293447 3.340613 11 H 3.394161 4.313731 3.828037 3.320936 4.333385 12 C 3.101640 2.689217 4.066843 3.791566 4.458587 13 C 3.473660 2.642248 4.353203 4.138611 4.489216 14 C 3.466504 2.633001 4.343269 3.742035 3.781201 15 C 3.093816 2.678740 4.053643 2.751507 2.661127 16 C 2.690551 2.740490 3.772830 2.200001 2.605688 17 C 2.694379 2.744411 3.779141 2.835349 3.578346 18 H 4.270571 3.349470 5.013044 5.120225 5.464533 19 H 4.257707 3.333376 4.994309 4.502303 4.327684 20 H 3.387863 3.657726 4.386957 2.440109 2.711726 21 H 3.386215 3.658210 4.388793 3.427607 4.276449 22 O 3.815502 3.479528 4.622044 3.133382 2.612502 23 O 3.825209 3.492475 4.640950 4.717321 5.497250 6 7 8 9 10 6 C 0.000000 7 H 1.076223 0.000000 8 C 2.293177 3.320865 0.000000 9 H 3.340506 4.333476 1.077460 0.000000 10 C 1.434390 2.227512 1.387459 2.212401 0.000000 11 H 2.227644 2.651931 2.205281 2.682449 1.076178 12 C 4.262896 5.173002 2.760604 2.671190 3.740299 13 C 4.996909 5.900792 3.748294 3.783119 4.801483 14 C 4.800628 5.593457 4.137677 4.483497 4.995552 15 C 3.742672 4.366090 3.796528 4.460382 4.268280 16 C 2.691088 3.315959 2.846828 3.589460 3.040626 17 C 3.033746 3.823637 2.216264 2.624079 2.694777 18 H 5.991810 6.933177 4.509688 4.330130 5.679502 19 H 5.678209 6.430787 5.114549 5.452941 5.988343 20 H 2.550898 2.817559 3.446545 4.295007 3.186206 21 H 3.168070 3.807989 2.451009 2.730641 2.545810 22 O 4.174531 4.590403 4.721867 5.498163 5.011541 23 O 5.003285 5.927884 3.140137 2.623021 4.167820 11 12 13 14 15 11 H 0.000000 12 C 4.358860 0.000000 13 C 5.590007 1.502121 0.000000 14 C 5.897990 2.480690 1.333179 0.000000 15 C 5.178793 2.925755 2.481729 1.501788 0.000000 16 C 3.830774 2.499309 2.884765 2.546254 1.490798 17 C 3.317428 1.489687 2.545636 2.882489 2.498502 18 H 6.426239 2.196579 1.092792 2.137966 3.497709 19 H 6.929020 3.496916 2.137562 1.092991 2.195790 20 H 3.827682 3.480518 3.936855 3.486067 2.185758 21 H 2.810894 2.184599 3.486418 3.937147 3.481780 22 O 5.937986 4.138564 3.567116 2.363722 1.213094 23 O 4.576706 1.213194 2.363705 3.566241 4.138640 16 17 18 19 20 16 C 0.000000 17 C 1.375272 0.000000 18 H 3.974083 3.507282 0.000000 19 H 3.507895 3.972070 2.532014 0.000000 20 H 1.092299 2.155005 5.023075 4.345529 0.000000 21 H 2.155388 1.092245 4.345263 5.024293 2.509935 22 O 2.376387 3.605929 4.494578 2.578264 2.624445 23 O 3.606620 2.375817 2.578953 4.493936 4.506488 21 22 23 21 H 0.000000 22 O 4.507796 0.000000 23 O 2.622744 5.351202 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.038827 0.009235 1.390527 2 1 0 0.016147 0.007619 1.693598 3 1 0 -1.615312 0.019617 2.343256 4 6 0 -1.483304 1.166022 0.512267 5 1 0 -1.221091 2.189185 0.726489 6 6 0 -2.525541 0.718244 -0.287694 7 1 0 -3.173838 1.324225 -0.896589 8 6 0 -1.491924 -1.157809 0.531283 9 1 0 -1.230367 -2.178459 0.756632 10 6 0 -2.528953 -0.716107 -0.277737 11 1 0 -3.176320 -1.327664 -0.881949 12 6 0 1.135465 -1.465433 -0.258102 13 6 0 2.222883 -0.672928 0.409601 14 6 0 2.223103 0.660242 0.414486 15 6 0 1.142680 1.460311 -0.254801 16 6 0 0.079998 0.688545 -0.960182 17 6 0 0.077647 -0.686725 -0.960813 18 1 0 3.002487 -1.274617 0.883291 19 1 0 3.001683 1.257364 0.896032 20 1 0 -0.476691 1.256840 -1.708683 21 1 0 -0.489095 -1.253058 -1.703154 22 8 0 1.162583 2.672925 -0.227064 23 8 0 1.147796 -2.678255 -0.230677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1324894 0.9427389 0.6139188 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5263768224 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000067 -0.000115 -0.001346 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.461508384258E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0011 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 0.000493153 0.000059521 -0.000146200 2 1 -0.000063054 0.000049823 -0.000252610 3 1 -0.000067411 0.000012061 0.000022145 4 6 0.011350545 -0.003486967 -0.010890666 5 1 0.000047411 -0.000082362 0.000094189 6 6 0.000083982 -0.000533406 0.000227202 7 1 -0.000008277 0.000031210 0.000186755 8 6 0.010963514 0.003099200 -0.010501499 9 1 -0.000048604 0.000068937 0.000137070 10 6 0.000017105 0.000624554 0.000376201 11 1 0.000096939 -0.000040377 -0.000003434 12 6 0.000054421 0.000002850 0.000112781 13 6 -0.000089376 0.000036748 -0.000134156 14 6 -0.000165522 -0.000200189 0.000353317 15 6 0.000199902 0.000029866 0.000082380 16 6 -0.011245803 0.004244512 0.010549540 17 6 -0.011010684 -0.003844445 0.010452222 18 1 0.000049733 -0.000022341 0.000012397 19 1 -0.000107588 0.000031444 0.000066266 20 1 -0.000236292 -0.000287304 -0.000364180 21 1 -0.000264407 0.000173928 -0.000278837 22 8 -0.000050258 -0.000025277 -0.000044040 23 8 0.000000573 0.000058016 -0.000056841 ------------------------------------------------------------------- Cartesian Forces: Max 0.011350545 RMS 0.003812260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011564539 RMS 0.001611450 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 9 10 11 12 13 14 15 DE= -1.04D-05 DEPred=-7.35D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 2.0292D+00 1.0585D-01 Trust test= 1.41D+00 RLast= 3.53D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00253 0.00718 0.00837 0.01149 0.01428 Eigenvalues --- 0.01512 0.01845 0.01958 0.02087 0.02160 Eigenvalues --- 0.02624 0.02791 0.03054 0.03379 0.03610 Eigenvalues --- 0.03861 0.04677 0.04826 0.05121 0.06028 Eigenvalues --- 0.07338 0.08048 0.09978 0.10091 0.11881 Eigenvalues --- 0.12877 0.14728 0.14932 0.15223 0.15797 Eigenvalues --- 0.16087 0.18998 0.19788 0.20086 0.21858 Eigenvalues --- 0.22734 0.24793 0.25056 0.28291 0.29286 Eigenvalues --- 0.29562 0.30861 0.31800 0.32180 0.32311 Eigenvalues --- 0.32504 0.33469 0.34332 0.34364 0.34676 Eigenvalues --- 0.35645 0.36047 0.36765 0.36990 0.39487 Eigenvalues --- 0.47675 0.52882 0.54398 0.65570 1.00461 Eigenvalues --- 1.010501000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.50367169D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.82413 -0.69282 -0.11110 -0.03914 0.01892 Iteration 1 RMS(Cart)= 0.00595287 RMS(Int)= 0.00002135 Iteration 2 RMS(Cart)= 0.00002749 RMS(Int)= 0.00000871 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000871 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07425 0.00144 0.00001 0.00006 0.00006 2.07431 R2 2.10443 -0.00007 0.00019 -0.00027 -0.00008 2.10435 R3 2.87031 -0.00019 -0.00031 0.00055 0.00024 2.87055 R4 2.86939 -0.00019 -0.00019 0.00025 0.00006 2.86946 R5 4.97565 0.00350 0.00994 0.01093 0.02086 4.99651 R6 2.03662 0.00011 -0.00012 0.00027 0.00015 2.03677 R7 2.62305 -0.00065 0.00044 -0.00012 0.00032 2.62337 R8 4.15740 0.01156 0.00000 0.00000 0.00000 4.15740 R9 2.03377 -0.00073 -0.00037 -0.00019 -0.00056 2.03321 R10 2.71060 0.00067 -0.00091 0.00089 -0.00002 2.71058 R11 5.32441 0.00214 0.00185 -0.00145 0.00040 5.32481 R12 2.03610 0.00009 -0.00014 0.00022 0.00008 2.03618 R13 2.62192 -0.00067 0.00029 -0.00020 0.00008 2.62200 R14 4.18813 0.01139 0.00000 0.00000 0.00000 4.18813 R15 2.03368 -0.00062 -0.00039 -0.00009 -0.00049 2.03320 R16 5.31182 0.00225 0.00621 0.00165 0.00785 5.31967 R17 2.83860 -0.00027 0.00006 -0.00006 0.00000 2.83860 R18 2.81510 0.00002 0.00011 -0.00013 -0.00002 2.81508 R19 2.29261 0.00006 0.00024 0.00007 0.00031 2.29291 R20 2.51934 -0.00012 0.00003 0.00001 0.00004 2.51939 R21 2.06508 0.00002 0.00012 0.00005 0.00017 2.06525 R22 2.83797 -0.00047 0.00006 -0.00013 -0.00006 2.83791 R23 2.06545 -0.00001 -0.00017 -0.00006 -0.00023 2.06522 R24 2.81720 -0.00005 -0.00021 0.00024 0.00003 2.81723 R25 2.29242 0.00002 0.00023 0.00009 0.00033 2.29274 R26 2.59889 -0.00058 0.00033 -0.00054 -0.00022 2.59867 R27 2.06415 0.00074 0.00004 0.00106 0.00110 2.06525 R28 2.06404 0.00061 -0.00019 0.00085 0.00066 2.06471 A1 1.83521 0.00115 0.00112 0.00114 0.00226 1.83747 A2 2.02866 -0.00026 -0.00050 -0.00077 -0.00128 2.02738 A3 2.02853 -0.00073 -0.00024 -0.00130 -0.00154 2.02699 A4 1.91357 -0.00049 -0.00018 0.00062 0.00044 1.91401 A5 1.91433 -0.00029 -0.00045 0.00040 -0.00005 1.91428 A6 1.74247 0.00051 0.00015 -0.00003 0.00011 1.74258 A7 2.30650 0.00046 0.00068 0.00110 0.00177 2.30826 A8 2.13756 -0.00002 0.00056 -0.00015 0.00040 2.13796 A9 1.88313 0.00008 -0.00008 0.00002 -0.00006 1.88307 A10 2.21868 0.00036 -0.00044 0.00030 -0.00014 2.21854 A11 2.21021 -0.00055 -0.00121 -0.00039 -0.00160 2.20861 A12 1.89692 0.00011 0.00004 0.00008 0.00012 1.89703 A13 2.17189 0.00041 0.00101 0.00040 0.00141 2.17330 A14 1.12959 0.00199 0.00055 0.00041 0.00095 1.13054 A15 2.13800 0.00001 0.00052 -0.00019 0.00033 2.13833 A16 1.88422 0.00012 0.00009 -0.00002 0.00007 1.88429 A17 2.22051 0.00026 -0.00038 0.00028 -0.00009 2.22042 A18 1.89717 0.00005 0.00019 -0.00017 0.00002 1.89719 A19 2.17218 0.00023 0.00100 0.00021 0.00121 2.17339 A20 2.20940 -0.00031 -0.00114 -0.00001 -0.00115 2.20825 A21 1.13058 0.00226 0.00053 -0.00038 0.00015 1.13073 A22 2.03526 -0.00006 0.00038 -0.00016 0.00020 2.03546 A23 2.10601 0.00010 -0.00038 0.00023 -0.00013 2.10588 A24 2.14177 -0.00004 0.00000 -0.00008 -0.00007 2.14170 A25 2.12861 -0.00012 -0.00003 0.00019 0.00014 2.12875 A26 2.00274 0.00010 -0.00028 0.00008 -0.00019 2.00255 A27 2.15183 0.00002 0.00031 -0.00026 0.00005 2.15188 A28 1.32202 0.00091 -0.00104 -0.00033 -0.00136 1.32066 A29 1.31350 0.00071 -0.00405 -0.00407 -0.00810 1.30540 A30 2.11584 -0.00114 0.00670 0.00460 0.01128 2.12712 A31 2.13056 0.00020 -0.00054 -0.00033 -0.00089 2.12967 A32 2.15082 -0.00017 0.00055 0.00007 0.00061 2.15144 A33 2.00179 -0.00003 -0.00002 0.00025 0.00028 2.00206 A34 2.03521 -0.00014 0.00057 0.00003 0.00059 2.03580 A35 2.10661 0.00016 -0.00030 0.00010 -0.00020 2.10641 A36 2.14123 -0.00002 -0.00023 -0.00016 -0.00039 2.14084 A37 2.11662 0.00008 -0.00017 -0.00002 -0.00021 2.11641 A38 2.00224 0.00021 -0.00052 -0.00058 -0.00109 2.00116 A39 2.11658 0.00011 0.00013 -0.00013 -0.00001 2.11657 A40 2.11917 0.00004 -0.00047 0.00003 -0.00046 2.11871 A41 2.00206 0.00026 -0.00023 0.00009 -0.00013 2.00193 A42 2.11730 0.00009 0.00018 0.00014 0.00033 2.11762 A43 1.87843 -0.00003 -0.00104 -0.00038 -0.00141 1.87702 A44 1.88731 -0.00030 -0.00228 -0.00105 -0.00332 1.88398 D1 -2.79002 -0.00032 0.00166 -0.00264 -0.00099 -2.79101 D2 -0.67049 -0.00026 0.00195 -0.00149 0.00046 -0.67004 D3 1.37274 -0.00036 0.00155 -0.00320 -0.00165 1.37109 D4 -0.80474 -0.00073 -0.00076 -0.00181 -0.00257 -0.80731 D5 2.63044 -0.00220 -0.00078 -0.00241 -0.00319 2.62725 D6 1.27265 0.00022 0.00022 -0.00038 -0.00015 1.27249 D7 -1.57536 -0.00125 0.00020 -0.00098 -0.00077 -1.57613 D8 -3.00097 -0.00004 -0.00028 0.00028 0.00000 -3.00097 D9 0.43421 -0.00151 -0.00030 -0.00032 -0.00062 0.43359 D10 0.79488 0.00049 0.00104 0.00063 0.00168 0.79655 D11 -2.62879 0.00188 0.00175 0.00095 0.00270 -2.62609 D12 -1.28300 -0.00030 0.00009 -0.00028 -0.00019 -1.28319 D13 1.57651 0.00110 0.00080 0.00004 0.00084 1.57735 D14 2.99119 0.00011 0.00038 -0.00110 -0.00071 2.99048 D15 -0.43248 0.00151 0.00109 -0.00078 0.00031 -0.43217 D16 -1.80327 0.00022 -0.00360 0.00194 -0.00167 -1.80494 D17 0.45340 -0.00043 -0.00148 0.00394 0.00249 0.45589 D18 2.37713 -0.00001 -0.00407 0.00175 -0.00237 2.37477 D19 2.94479 0.00137 0.00116 0.00025 0.00140 2.94619 D20 -0.29188 0.00104 -0.00059 0.00126 0.00067 -0.29121 D21 0.11438 -0.00010 0.00091 -0.00028 0.00063 0.11501 D22 -3.12229 -0.00043 -0.00083 0.00072 -0.00011 -3.12239 D23 1.15945 0.00131 0.00021 -0.00025 -0.00005 1.15941 D24 -1.87288 0.00172 0.00229 -0.00138 0.00090 -1.87198 D25 0.00317 0.00002 0.00133 -0.00175 -0.00043 0.00275 D26 -3.04305 0.00033 0.00087 -0.00202 -0.00115 -3.04419 D27 3.05227 -0.00037 -0.00052 -0.00082 -0.00134 3.05093 D28 0.00605 -0.00006 -0.00097 -0.00109 -0.00206 0.00398 D29 -0.08944 0.00065 -0.00291 0.00133 -0.00157 -0.09102 D30 0.28703 -0.00106 -0.00151 0.00155 0.00004 0.28707 D31 -2.95251 -0.00134 -0.00090 0.00184 0.00094 -2.95156 D32 3.12934 0.00037 -0.00057 0.00179 0.00122 3.13056 D33 -0.11020 0.00009 0.00005 0.00208 0.00212 -0.10808 D34 1.85654 -0.00159 0.00251 -0.00132 0.00119 1.85773 D35 -1.17248 -0.00125 0.00187 -0.00163 0.00024 -1.17224 D36 0.09649 -0.00019 -0.00076 0.00222 0.00145 0.09795 D37 0.03761 0.00003 0.00450 0.00374 0.00824 0.04586 D38 -3.10326 0.00017 0.00525 0.00427 0.00952 -3.09374 D39 -3.12180 0.00043 0.00540 0.00295 0.00834 -3.11346 D40 0.02051 0.00057 0.00614 0.00348 0.00962 0.03013 D41 -0.03325 0.00021 -0.00527 -0.00670 -0.01197 -0.04523 D42 2.79551 0.00153 -0.00702 -0.00579 -0.01281 2.78270 D43 3.12656 -0.00020 -0.00618 -0.00590 -0.01207 3.11448 D44 -0.32786 0.00112 -0.00793 -0.00498 -0.01291 -0.34077 D45 1.07488 0.00121 -0.00480 -0.00307 -0.00786 1.06702 D46 -0.00773 -0.00039 0.00113 0.00243 0.00355 -0.00418 D47 3.13845 0.00038 0.00261 0.00225 0.00486 -3.13988 D48 -2.06750 0.00105 -0.00561 -0.00364 -0.00925 -2.07675 D49 3.13308 -0.00054 0.00032 0.00185 0.00216 3.13524 D50 -0.00393 0.00023 0.00181 0.00167 0.00347 -0.00046 D51 -1.11324 -0.00120 -0.00148 -0.00207 -0.00354 -1.11678 D52 2.04583 -0.00137 -0.00401 0.00009 -0.00391 2.04192 D53 -0.02646 0.00049 -0.00595 -0.00574 -0.01169 -0.03815 D54 3.13261 0.00033 -0.00848 -0.00358 -0.01206 3.12055 D55 3.11091 -0.00022 -0.00731 -0.00558 -0.01289 3.09801 D56 -0.01321 -0.00038 -0.00985 -0.00341 -0.01326 -0.02647 D57 0.03037 -0.00025 0.00510 0.00271 0.00782 0.03818 D58 -2.78802 -0.00154 0.00694 0.00514 0.01208 -2.77594 D59 -3.12908 -0.00007 0.00768 0.00051 0.00820 -3.12088 D60 0.33572 -0.00137 0.00952 0.00293 0.01246 0.34818 D61 -0.00032 -0.00009 0.00045 0.00344 0.00389 0.00357 D62 -2.80853 -0.00153 0.00240 0.00248 0.00488 -2.80365 D63 2.79697 0.00131 -0.00163 0.00078 -0.00085 2.79612 D64 -0.01125 -0.00013 0.00032 -0.00018 0.00014 -0.01111 D65 -2.06021 0.00154 0.00173 -0.00307 -0.00136 -2.06156 D66 1.40459 0.00025 0.00363 -0.00068 0.00294 1.40753 D67 2.04870 -0.00129 0.00317 -0.00280 0.00038 2.04908 D68 -1.40535 0.00002 0.00130 -0.00191 -0.00061 -1.40596 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.032014 0.001800 NO RMS Displacement 0.005955 0.001200 NO Predicted change in Energy=-8.797792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093884 0.046991 -0.390066 2 1 0 0.122547 0.059198 0.685993 3 1 0 0.901379 0.042851 -0.889543 4 6 0 -0.923170 -1.122031 -0.893177 5 1 0 -0.720458 -2.141276 -0.607295 6 6 0 -1.643851 -0.689483 -1.998027 7 1 0 -2.194552 -1.307199 -2.685611 8 6 0 -0.926243 1.201994 -0.918118 9 1 0 -0.732752 2.226773 -0.647199 10 6 0 -1.647356 0.744825 -2.011805 11 1 0 -2.203758 1.346612 -2.708853 12 6 0 -1.918671 1.519969 1.638310 13 6 0 -1.342372 0.741438 2.786413 14 6 0 -1.327898 -0.591629 2.798715 15 6 0 -1.891214 -1.404532 1.668612 16 6 0 -2.516796 -0.647100 0.547238 17 6 0 -2.530944 0.727931 0.535164 18 1 0 -0.943726 1.353251 3.599528 19 1 0 -0.915742 -1.179112 3.622942 20 1 0 -3.215801 -1.226977 -0.060646 21 1 0 -3.234151 1.283387 -0.089924 22 8 0 -1.845816 -2.616661 1.695031 23 8 0 -1.893290 2.733061 1.638684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097677 0.000000 3 H 1.113572 1.757601 0.000000 4 C 1.519029 2.232175 2.164703 0.000000 5 H 2.286547 2.687999 2.735037 1.077813 0.000000 6 C 2.351665 3.299189 2.871105 1.388226 2.212349 7 H 3.393548 4.313201 3.825348 2.205339 2.681051 8 C 1.518450 2.231393 2.164401 2.324161 3.363988 9 H 2.285983 2.684645 2.738363 3.363221 4.368249 10 C 2.351656 3.298600 2.871984 2.293671 3.340863 11 H 3.393723 4.312089 3.827736 3.321262 4.333831 12 C 3.100616 2.684647 4.065046 3.792046 4.459055 13 C 3.482959 2.650133 4.362923 4.145797 4.496007 14 C 3.478354 2.644042 4.356086 3.751693 3.790949 15 C 3.094426 2.676430 4.054337 2.753122 2.663309 16 C 2.689016 2.735734 3.771510 2.200000 2.606211 17 C 2.694252 2.740615 3.778885 2.836805 3.579864 18 H 4.283154 3.361577 5.027258 5.129508 5.473476 19 H 4.275864 3.352182 5.015739 4.516486 4.342672 20 H 3.387902 3.654625 4.387563 2.441369 2.713209 21 H 3.388220 3.656242 4.391005 3.431018 4.279561 22 O 3.809455 3.471719 4.615204 3.127942 2.606363 23 O 3.816891 3.481488 4.630263 4.713087 5.493552 6 7 8 9 10 6 C 0.000000 7 H 1.075927 0.000000 8 C 2.293218 3.320948 0.000000 9 H 3.340567 4.333699 1.077501 0.000000 10 C 1.434379 2.228058 1.387502 2.212424 0.000000 11 H 2.228106 2.653930 2.204471 2.681223 1.075921 12 C 4.263818 5.173517 2.760678 2.670118 3.741363 13 C 5.002928 5.904759 3.756171 3.790455 4.807902 14 C 4.808131 5.598300 4.146475 4.491315 5.002925 15 C 3.743891 4.365861 3.796882 4.459977 4.269036 16 C 2.691134 3.315251 2.845395 3.587289 3.040080 17 C 3.035302 3.824698 2.216265 2.622596 2.695935 18 H 5.999630 6.938699 4.520211 4.340765 5.687912 19 H 5.689039 6.438137 5.127475 5.465130 5.998931 20 H 2.552130 2.817770 3.446336 4.293946 3.186698 21 H 3.172086 3.811758 2.453358 2.730848 2.549822 22 O 4.170549 4.585449 4.717657 5.493980 5.007955 23 O 5.000169 5.925706 3.133142 2.613128 4.164089 11 12 13 14 15 11 H 0.000000 12 C 4.359948 0.000000 13 C 5.595191 1.502122 0.000000 14 C 5.903999 2.480806 1.333203 0.000000 15 C 5.179640 2.924787 2.481108 1.501755 0.000000 16 C 3.830798 2.498875 2.884651 2.546704 1.490816 17 C 3.318654 1.489675 2.545782 2.883092 2.498271 18 H 6.432993 2.196518 1.092882 2.138095 3.497362 19 H 6.937571 3.497094 2.137828 1.092868 2.195852 20 H 3.828915 3.480619 3.935752 3.484794 2.185495 21 H 2.815048 2.184776 3.485090 3.936206 3.481499 22 O 5.935474 4.137660 3.566708 2.363707 1.213267 23 O 4.573806 1.213358 2.363758 3.566356 4.137702 16 17 18 19 20 16 C 0.000000 17 C 1.375157 0.000000 18 H 3.973969 3.507223 0.000000 19 H 3.508043 3.972413 2.532626 0.000000 20 H 1.092881 2.155385 5.021631 4.342970 0.000000 21 H 2.155773 1.092596 4.343154 5.022380 2.510602 22 O 2.376303 3.605689 4.494561 2.578454 2.624974 23 O 3.606314 2.375900 2.578848 4.494216 4.507622 21 22 23 21 H 0.000000 22 O 4.508206 0.000000 23 O 2.624414 5.350229 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.040505 0.008133 1.389556 2 1 0 0.015210 0.005821 1.690147 3 1 0 -1.616877 0.017023 2.342320 4 6 0 -1.484621 1.166246 0.512638 5 1 0 -1.222524 2.189292 0.727959 6 6 0 -2.526281 0.719318 -0.288841 7 1 0 -3.172505 1.327156 -0.897566 8 6 0 -1.493473 -1.157842 0.528734 9 1 0 -1.231698 -2.178879 0.752262 10 6 0 -2.530008 -0.715031 -0.280385 11 1 0 -3.176942 -1.326738 -0.884453 12 6 0 1.135311 -1.465136 -0.256385 13 6 0 2.229120 -0.673155 0.401428 14 6 0 2.231198 0.660042 0.404709 15 6 0 1.143512 1.459637 -0.253209 16 6 0 0.080089 0.688532 -0.958237 17 6 0 0.078497 -0.686622 -0.960794 18 1 0 3.012424 -1.275448 0.868407 19 1 0 3.016377 1.257166 0.875130 20 1 0 -0.474740 1.257865 -1.708179 21 1 0 -0.485448 -1.252713 -1.705960 22 8 0 1.158047 2.672273 -0.216890 23 8 0 1.141914 -2.677931 -0.220029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1339921 0.9421858 0.6133943 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5088708844 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000105 0.000113 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.461401334447E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0011 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 0.000372168 0.000036938 -0.000089330 2 1 0.000128256 0.000020740 -0.000260856 3 1 -0.000080732 -0.000010694 0.000110735 4 6 0.011201529 -0.003262108 -0.010898053 5 1 0.000044799 -0.000027635 0.000119036 6 6 0.000197704 -0.000520930 0.000486627 7 1 -0.000094571 0.000057541 -0.000005174 8 6 0.010825467 0.003064935 -0.010509763 9 1 0.000006953 0.000070919 0.000116246 10 6 0.000101270 0.000554370 0.000479668 11 1 -0.000034479 -0.000065295 -0.000116322 12 6 0.000174135 0.000300244 0.000024679 13 6 -0.000127200 0.000039344 -0.000050758 14 6 -0.000346430 -0.000059130 0.000230823 15 6 0.000354189 -0.000354147 -0.000032518 16 6 -0.011670048 0.003898464 0.010642819 17 6 -0.011016039 -0.003687901 0.010349110 18 1 0.000040607 -0.000050097 -0.000014437 19 1 0.000044400 0.000026302 0.000026619 20 1 0.000024950 -0.000127619 -0.000330396 21 1 -0.000014943 0.000078046 -0.000289838 22 8 -0.000090538 0.000174077 0.000006973 23 8 -0.000041446 -0.000156366 0.000004108 ------------------------------------------------------------------- Cartesian Forces: Max 0.011670048 RMS 0.003808668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011431557 RMS 0.001597583 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 9 10 11 12 13 14 15 16 DE= -1.07D-05 DEPred=-8.80D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 2.0292D+00 1.6642D-01 Trust test= 1.22D+00 RLast= 5.55D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00220 0.00701 0.00834 0.01147 0.01440 Eigenvalues --- 0.01513 0.01827 0.01879 0.02064 0.02133 Eigenvalues --- 0.02633 0.02762 0.03049 0.03359 0.03629 Eigenvalues --- 0.03867 0.04704 0.04801 0.04837 0.06041 Eigenvalues --- 0.07345 0.08033 0.09951 0.10045 0.11901 Eigenvalues --- 0.13154 0.14731 0.14856 0.15574 0.15821 Eigenvalues --- 0.16297 0.19226 0.20067 0.20166 0.21845 Eigenvalues --- 0.23165 0.24595 0.25040 0.28299 0.29014 Eigenvalues --- 0.29548 0.30607 0.31319 0.31854 0.32207 Eigenvalues --- 0.32348 0.33732 0.34294 0.34404 0.34623 Eigenvalues --- 0.35645 0.36001 0.36442 0.36984 0.37416 Eigenvalues --- 0.47669 0.51921 0.54645 0.65807 1.00465 Eigenvalues --- 1.021211000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.35303835D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49430 -0.53582 -0.14147 0.10951 0.07347 Iteration 1 RMS(Cart)= 0.00372913 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07431 0.00139 0.00011 -0.00002 0.00008 2.07439 R2 2.10435 -0.00012 -0.00021 -0.00028 -0.00050 2.10385 R3 2.87055 -0.00029 0.00027 -0.00004 0.00023 2.87078 R4 2.86946 -0.00017 0.00012 0.00032 0.00043 2.86989 R5 4.99651 0.00346 0.00845 0.00667 0.01512 5.01163 R6 2.03677 0.00007 0.00023 -0.00001 0.00022 2.03699 R7 2.62337 -0.00074 -0.00022 -0.00047 -0.00069 2.62268 R8 4.15740 0.01143 0.00000 0.00000 0.00000 4.15740 R9 2.03321 -0.00058 -0.00025 0.00003 -0.00023 2.03298 R10 2.71058 0.00052 0.00046 0.00027 0.00073 2.71132 R11 5.32481 0.00214 0.00111 -0.00461 -0.00350 5.32132 R12 2.03618 0.00010 0.00020 0.00011 0.00031 2.03649 R13 2.62200 -0.00066 -0.00036 -0.00033 -0.00069 2.62130 R14 4.18813 0.01134 0.00000 0.00000 0.00000 4.18813 R15 2.03320 -0.00051 -0.00024 0.00000 -0.00024 2.03295 R16 5.31967 0.00222 0.00353 -0.00189 0.00163 5.32130 R17 2.83860 -0.00029 0.00001 -0.00028 -0.00026 2.83834 R18 2.81508 0.00006 -0.00002 0.00015 0.00013 2.81521 R19 2.29291 -0.00016 0.00012 -0.00014 -0.00001 2.29290 R20 2.51939 -0.00015 0.00008 -0.00004 0.00004 2.51942 R21 2.06525 -0.00002 0.00009 -0.00009 0.00001 2.06526 R22 2.83791 -0.00042 -0.00011 0.00007 -0.00004 2.83787 R23 2.06522 0.00002 0.00000 -0.00006 -0.00006 2.06516 R24 2.81723 -0.00006 0.00004 0.00015 0.00019 2.81743 R25 2.29274 -0.00018 0.00009 -0.00011 -0.00003 2.29272 R26 2.59867 -0.00041 -0.00055 0.00027 -0.00028 2.59839 R27 2.06525 0.00046 0.00097 0.00032 0.00129 2.06654 R28 2.06471 0.00042 0.00080 0.00029 0.00109 2.06580 A1 1.83747 0.00107 0.00056 0.00073 0.00129 1.83876 A2 2.02738 -0.00025 -0.00028 -0.00153 -0.00181 2.02557 A3 2.02699 -0.00064 -0.00051 -0.00022 -0.00074 2.02625 A4 1.91401 -0.00047 0.00020 0.00069 0.00089 1.91489 A5 1.91428 -0.00026 0.00000 0.00084 0.00084 1.91512 A6 1.74258 0.00043 0.00003 -0.00039 -0.00037 1.74222 A7 2.30826 0.00035 0.00047 0.00048 0.00094 2.30921 A8 2.13796 -0.00009 -0.00013 -0.00048 -0.00061 2.13735 A9 1.88307 0.00016 0.00004 0.00013 0.00018 1.88325 A10 2.21854 0.00035 0.00038 0.00026 0.00065 2.21919 A11 2.20861 -0.00041 -0.00025 0.00027 0.00003 2.20864 A12 1.89703 0.00010 0.00002 -0.00010 -0.00008 1.89696 A13 2.17330 0.00028 0.00026 -0.00030 -0.00003 2.17327 A14 1.13054 0.00198 -0.00046 0.00093 0.00046 1.13100 A15 2.13833 -0.00001 -0.00003 -0.00019 -0.00022 2.13811 A16 1.88429 0.00013 0.00019 0.00007 0.00025 1.88454 A17 2.22042 0.00028 0.00029 0.00016 0.00045 2.22087 A18 1.89719 0.00005 0.00001 -0.00012 -0.00011 1.89708 A19 2.17339 0.00017 0.00017 -0.00027 -0.00011 2.17329 A20 2.20825 -0.00025 -0.00002 0.00037 0.00035 2.20860 A21 1.13073 0.00215 -0.00069 0.00001 -0.00068 1.13005 A22 2.03546 -0.00011 -0.00019 -0.00026 -0.00045 2.03501 A23 2.10588 0.00008 0.00022 -0.00001 0.00021 2.10609 A24 2.14170 0.00003 -0.00003 0.00024 0.00021 2.14192 A25 2.12875 -0.00013 0.00005 0.00023 0.00028 2.12903 A26 2.00255 0.00011 0.00013 -0.00004 0.00010 2.00264 A27 2.15188 0.00002 -0.00019 -0.00019 -0.00037 2.15151 A28 1.32066 0.00086 -0.00052 -0.00031 -0.00083 1.31983 A29 1.30540 0.00086 -0.00315 -0.00180 -0.00495 1.30046 A30 2.12712 -0.00121 0.00358 0.00233 0.00591 2.13303 A31 2.12967 0.00033 -0.00018 0.00003 -0.00016 2.12950 A32 2.15144 -0.00022 -0.00004 -0.00010 -0.00013 2.15130 A33 2.00206 -0.00012 0.00021 0.00008 0.00030 2.00237 A34 2.03580 -0.00023 -0.00005 -0.00025 -0.00030 2.03549 A35 2.10641 0.00017 0.00019 0.00014 0.00034 2.10676 A36 2.14084 0.00007 -0.00017 0.00010 -0.00006 2.14078 A37 2.11641 0.00007 0.00004 -0.00002 0.00001 2.11642 A38 2.00116 0.00029 -0.00054 0.00009 -0.00045 2.00070 A39 2.11657 0.00007 -0.00010 0.00062 0.00053 2.11710 A40 2.11871 0.00009 0.00006 0.00004 0.00009 2.11880 A41 2.00193 0.00026 0.00010 -0.00018 -0.00007 2.00186 A42 2.11762 0.00004 -0.00022 0.00021 0.00000 2.11762 A43 1.87702 -0.00002 -0.00045 0.00121 0.00076 1.87777 A44 1.88398 -0.00019 -0.00103 0.00097 -0.00006 1.88392 D1 -2.79101 -0.00027 -0.00038 0.00070 0.00031 -2.79070 D2 -0.67004 -0.00022 0.00012 0.00117 0.00128 -0.66876 D3 1.37109 -0.00034 -0.00048 -0.00077 -0.00126 1.36983 D4 -0.80731 -0.00067 -0.00018 -0.00081 -0.00099 -0.80829 D5 2.62725 -0.00212 -0.00124 -0.00059 -0.00182 2.62543 D6 1.27249 0.00020 0.00052 -0.00037 0.00014 1.27263 D7 -1.57613 -0.00125 -0.00054 -0.00015 -0.00070 -1.57683 D8 -3.00097 -0.00005 0.00060 0.00062 0.00122 -2.99974 D9 0.43359 -0.00150 -0.00046 0.00084 0.00039 0.43398 D10 0.79655 0.00049 -0.00038 0.00159 0.00121 0.79776 D11 -2.62609 0.00187 0.00118 0.00178 0.00295 -2.62314 D12 -1.28319 -0.00028 -0.00077 0.00016 -0.00061 -1.28380 D13 1.57735 0.00111 0.00079 0.00034 0.00113 1.57848 D14 2.99048 0.00013 -0.00101 -0.00073 -0.00173 2.98875 D15 -0.43217 0.00152 0.00055 -0.00054 0.00001 -0.43216 D16 -1.80494 0.00020 -0.00092 -0.00076 -0.00168 -1.80662 D17 0.45589 -0.00037 0.00090 0.00045 0.00136 0.45725 D18 2.37477 0.00005 -0.00085 -0.00062 -0.00147 2.37329 D19 2.94619 0.00134 -0.00031 0.00048 0.00017 2.94636 D20 -0.29121 0.00102 0.00018 -0.00089 -0.00072 -0.29193 D21 0.11501 -0.00010 -0.00131 0.00087 -0.00044 0.11457 D22 -3.12239 -0.00042 -0.00083 -0.00050 -0.00133 -3.12372 D23 1.15941 0.00130 0.00084 -0.00051 0.00033 1.15973 D24 -1.87198 0.00169 0.00031 0.00105 0.00135 -1.87063 D25 0.00275 0.00001 0.00021 0.00046 0.00067 0.00342 D26 -3.04419 0.00032 -0.00149 0.00068 -0.00082 -3.04502 D27 3.05093 -0.00035 0.00064 -0.00084 -0.00019 3.05073 D28 0.00398 -0.00004 -0.00106 -0.00062 -0.00168 0.00230 D29 -0.09102 0.00064 -0.00078 0.00008 -0.00070 -0.09172 D30 0.28707 -0.00106 -0.00048 0.00012 -0.00036 0.28671 D31 -2.95156 -0.00134 0.00129 -0.00015 0.00114 -2.95043 D32 3.13056 0.00035 0.00111 0.00024 0.00135 3.13191 D33 -0.10808 0.00006 0.00287 -0.00003 0.00284 -0.10523 D34 1.85773 -0.00162 0.00134 0.00052 0.00187 1.85960 D35 -1.17224 -0.00129 -0.00067 0.00081 0.00014 -1.17210 D36 0.09795 -0.00032 0.00065 -0.00206 -0.00141 0.09654 D37 0.04586 0.00008 0.00278 0.00277 0.00555 0.05140 D38 -3.09374 0.00018 0.00249 0.00248 0.00497 -3.08877 D39 -3.11346 0.00044 0.00267 0.00136 0.00403 -3.10943 D40 0.03013 0.00055 0.00238 0.00107 0.00345 0.03358 D41 -0.04523 0.00024 -0.00442 -0.00219 -0.00660 -0.05183 D42 2.78270 0.00155 -0.00465 -0.00188 -0.00654 2.77616 D43 3.11448 -0.00014 -0.00431 -0.00074 -0.00505 3.10943 D44 -0.34077 0.00118 -0.00455 -0.00043 -0.00499 -0.34576 D45 1.06702 0.00124 -0.00291 -0.00258 -0.00550 1.06152 D46 -0.00418 -0.00044 0.00163 0.00011 0.00174 -0.00244 D47 -3.13988 0.00030 0.00107 0.00001 0.00107 -3.13880 D48 -2.07675 0.00112 -0.00260 -0.00227 -0.00486 -2.08161 D49 3.13524 -0.00055 0.00194 0.00043 0.00237 3.13761 D50 -0.00046 0.00018 0.00138 0.00033 0.00171 0.00125 D51 -1.11678 -0.00120 -0.00117 -0.00149 -0.00265 -1.11944 D52 2.04192 -0.00133 -0.00038 -0.00104 -0.00141 2.04051 D53 -0.03815 0.00048 -0.00444 -0.00347 -0.00791 -0.04606 D54 3.12055 0.00034 -0.00365 -0.00301 -0.00666 3.11388 D55 3.09801 -0.00020 -0.00392 -0.00338 -0.00730 3.09071 D56 -0.02647 -0.00033 -0.00313 -0.00292 -0.00606 -0.03253 D57 0.03818 -0.00016 0.00275 0.00400 0.00676 0.04494 D58 -2.77594 -0.00157 0.00472 0.00166 0.00638 -2.76956 D59 -3.12088 -0.00002 0.00195 0.00353 0.00549 -3.11540 D60 0.34818 -0.00143 0.00392 0.00119 0.00512 0.35330 D61 0.00357 -0.00018 0.00162 -0.00121 0.00042 0.00399 D62 -2.80365 -0.00162 0.00182 -0.00146 0.00035 -2.80330 D63 2.79612 0.00136 -0.00056 0.00118 0.00062 2.79674 D64 -0.01111 -0.00009 -0.00036 0.00092 0.00056 -0.01055 D65 -2.06156 0.00157 -0.00040 0.00132 0.00091 -2.06065 D66 1.40753 0.00016 0.00154 -0.00089 0.00065 1.40818 D67 2.04908 -0.00132 0.00038 0.00124 0.00162 2.05070 D68 -1.40596 0.00000 0.00019 0.00151 0.00171 -1.40426 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.019093 0.001800 NO RMS Displacement 0.003730 0.001200 NO Predicted change in Energy=-3.732844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092935 0.048115 -0.393278 2 1 0 0.122425 0.060522 0.683039 3 1 0 0.901949 0.044205 -0.892927 4 6 0 -0.922661 -1.121630 -0.894343 5 1 0 -0.719246 -2.140415 -0.606889 6 6 0 -1.644843 -0.690525 -1.998317 7 1 0 -2.196343 -1.308995 -2.684394 8 6 0 -0.927090 1.202283 -0.920981 9 1 0 -0.734632 2.227361 -0.649808 10 6 0 -1.649642 0.744160 -2.012854 11 1 0 -2.206797 1.344914 -2.709993 12 6 0 -1.914468 1.520013 1.638915 13 6 0 -1.345150 0.740664 2.789760 14 6 0 -1.332204 -0.592437 2.802242 15 6 0 -1.888599 -1.404587 1.668204 16 6 0 -2.514793 -0.646323 0.547600 17 6 0 -2.528388 0.728569 0.536162 18 1 0 -0.949444 1.351775 3.604843 19 1 0 -0.925846 -1.180167 3.629125 20 1 0 -3.214595 -1.226489 -0.060322 21 1 0 -3.232451 1.284888 -0.088201 22 8 0 -1.838786 -2.616597 1.691299 23 8 0 -1.883979 2.732980 1.637484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097721 0.000000 3 H 1.113310 1.758292 0.000000 4 C 1.519149 2.231103 2.165266 0.000000 5 H 2.286385 2.686344 2.735444 1.077929 0.000000 6 C 2.351629 3.298026 2.871910 1.387860 2.212461 7 H 3.393418 4.311829 3.826215 2.204916 2.681250 8 C 1.518680 2.231139 2.165021 2.324069 3.363849 9 H 2.286197 2.684441 2.739284 3.363167 4.368014 10 C 2.351774 3.297790 2.873115 2.293630 3.341129 11 H 3.393710 4.311334 3.828561 3.321058 4.333979 12 C 3.100689 2.681929 4.064534 3.792011 4.457681 13 C 3.489899 2.656058 4.369976 4.149608 4.497732 14 C 3.486753 2.652041 4.364748 3.756663 3.793959 15 C 3.095878 2.676062 4.055311 2.753134 2.661743 16 C 2.689404 2.733659 3.771747 2.200000 2.605598 17 C 2.694124 2.737639 3.778606 2.836889 3.579194 18 H 4.291632 3.369447 5.036599 5.134308 5.476044 19 H 4.287440 3.364164 5.028804 4.523848 4.348399 20 H 3.388250 3.653038 4.387919 2.441218 2.713072 21 H 3.388102 3.653638 4.390916 3.431664 4.279945 22 O 3.807118 3.468415 4.611910 3.124061 2.600343 23 O 3.813178 3.475436 4.625352 4.710870 5.490336 6 7 8 9 10 6 C 0.000000 7 H 1.075806 0.000000 8 C 2.293151 3.320714 0.000000 9 H 3.340811 4.333815 1.077664 0.000000 10 C 1.434766 2.228294 1.387135 2.212470 0.000000 11 H 2.228293 2.654054 2.204213 2.681481 1.075793 12 C 4.264813 5.174335 2.762052 2.670319 3.742659 13 C 5.006376 5.906944 3.762641 3.796528 4.812258 14 C 4.811729 5.600301 4.153014 4.497222 5.007236 15 C 3.743352 4.364511 3.797914 4.460478 4.269005 16 C 2.690811 3.314564 2.845149 3.586198 3.039384 17 C 3.036127 3.825429 2.216264 2.621156 2.696279 18 H 6.004163 6.941826 4.528348 4.349121 5.693680 19 H 5.694279 6.441373 5.136101 5.473306 6.004902 20 H 2.550923 2.815919 3.445627 4.292644 3.185109 21 H 3.173531 3.813393 2.452556 2.728141 2.549894 22 O 4.166610 4.580869 4.715829 5.492164 5.005118 23 O 4.999662 5.925687 3.131200 2.609282 4.163567 11 12 13 14 15 11 H 0.000000 12 C 4.362237 0.000000 13 C 5.599538 1.501983 0.000000 14 C 5.907874 2.480888 1.333222 0.000000 15 C 5.179731 2.924861 2.480993 1.501734 0.000000 16 C 3.830379 2.498874 2.884281 2.546533 1.490918 17 C 3.319763 1.489746 2.545368 2.882886 2.498241 18 H 6.438799 2.196463 1.092886 2.137903 3.497158 19 H 6.942715 3.497039 2.137742 1.092835 2.196012 20 H 3.827339 3.481524 3.935414 3.484206 2.185815 21 H 2.815911 2.185244 3.484357 3.935727 3.481979 22 O 5.932990 4.137634 3.566721 2.363905 1.213253 23 O 4.575094 1.213351 2.363768 3.566443 4.137684 16 17 18 19 20 16 C 0.000000 17 C 1.375008 0.000000 18 H 3.973593 3.506886 0.000000 19 H 3.507925 3.972132 2.532168 0.000000 20 H 1.093566 2.156138 5.021134 4.341951 0.000000 21 H 2.156120 1.093172 4.342254 5.021498 2.511596 22 O 2.376344 3.605556 4.494503 2.579140 2.625534 23 O 3.606309 2.376096 2.579067 4.494149 4.508934 21 22 23 21 H 0.000000 22 O 4.508937 0.000000 23 O 2.625516 5.350039 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.042550 0.005904 1.389519 2 1 0 0.013668 0.003712 1.688502 3 1 0 -1.618558 0.013883 2.342205 4 6 0 -1.485568 1.164950 0.513071 5 1 0 -1.222287 2.187573 0.729538 6 6 0 -2.526481 0.719363 -0.289493 7 1 0 -3.171733 1.327951 -0.898287 8 6 0 -1.494986 -1.159060 0.526647 9 1 0 -1.232310 -2.180388 0.748573 10 6 0 -2.530231 -0.715383 -0.283021 11 1 0 -3.177258 -1.326076 -0.887786 12 6 0 1.136573 -1.464545 -0.254704 13 6 0 2.233661 -0.671597 0.396129 14 6 0 2.235460 0.661622 0.398495 15 6 0 1.142616 1.460308 -0.251888 16 6 0 0.079975 0.688224 -0.957237 17 6 0 0.079571 -0.686781 -0.959808 18 1 0 3.019663 -1.273062 0.859638 19 1 0 3.023728 1.259100 0.863190 20 1 0 -0.475479 1.257933 -1.707430 21 1 0 -0.483729 -1.253649 -1.705716 22 8 0 1.152982 2.672824 -0.210893 23 8 0 1.141525 -2.677201 -0.213943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1347756 0.9417651 0.6130027 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4917296535 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000121 -0.000014 -0.000273 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.461337979352E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0011 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 0.000053040 0.000048427 0.000081486 2 1 0.000253817 0.000075133 -0.000257614 3 1 -0.000069353 -0.000004541 0.000093561 4 6 0.011451439 -0.003395877 -0.010834491 5 1 0.000039443 -0.000013012 0.000051083 6 6 0.000050638 -0.000300253 0.000398962 7 1 -0.000124251 0.000042130 -0.000066095 8 6 0.011012426 0.003196188 -0.010326649 9 1 0.000037346 0.000014857 0.000053698 10 6 0.000168245 0.000314404 0.000261721 11 1 -0.000109092 -0.000042421 -0.000120969 12 6 0.000021179 0.000287252 -0.000025548 13 6 0.000011315 -0.000005164 -0.000006543 14 6 -0.000289744 -0.000031132 0.000154612 15 6 0.000176590 -0.000332492 -0.000009314 16 6 -0.011846606 0.003692061 0.010582134 17 6 -0.011251862 -0.003550803 0.010204128 18 1 0.000000475 -0.000028118 0.000007712 19 1 0.000069461 0.000003447 0.000012812 20 1 0.000223341 0.000089769 -0.000143179 21 1 0.000172338 -0.000058516 -0.000124490 22 8 -0.000043295 0.000173327 0.000028832 23 8 -0.000006890 -0.000174665 -0.000015848 ------------------------------------------------------------------- Cartesian Forces: Max 0.011846606 RMS 0.003823409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011484676 RMS 0.001603755 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 9 10 11 12 13 14 15 16 17 DE= -6.34D-06 DEPred=-3.73D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 2.0292D+00 9.5868D-02 Trust test= 1.70D+00 RLast= 3.20D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00194 0.00725 0.00800 0.01154 0.01439 Eigenvalues --- 0.01508 0.01630 0.01904 0.02071 0.02135 Eigenvalues --- 0.02630 0.02819 0.03044 0.03266 0.03603 Eigenvalues --- 0.03749 0.03955 0.04805 0.04929 0.06040 Eigenvalues --- 0.07396 0.08222 0.09796 0.09964 0.11870 Eigenvalues --- 0.13101 0.14357 0.14740 0.15291 0.15956 Eigenvalues --- 0.16241 0.19265 0.20060 0.20294 0.21849 Eigenvalues --- 0.22288 0.24793 0.25054 0.28380 0.28991 Eigenvalues --- 0.29549 0.30674 0.31763 0.32201 0.32251 Eigenvalues --- 0.32743 0.34219 0.34353 0.34508 0.35588 Eigenvalues --- 0.35679 0.36081 0.36911 0.36987 0.37539 Eigenvalues --- 0.47921 0.50105 0.54642 0.65847 1.00456 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.27665384D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64332 -0.40584 -0.60044 0.31647 0.04649 Iteration 1 RMS(Cart)= 0.00353035 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000916 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07439 0.00136 0.00005 -0.00025 -0.00020 2.07419 R2 2.10385 -0.00010 -0.00040 -0.00030 -0.00070 2.10315 R3 2.87078 -0.00027 0.00032 0.00016 0.00048 2.87126 R4 2.86989 -0.00024 0.00036 -0.00022 0.00014 2.87003 R5 5.01163 0.00342 0.01041 0.00543 0.01583 5.02746 R6 2.03699 0.00003 0.00023 0.00001 0.00024 2.03723 R7 2.62268 -0.00056 -0.00056 -0.00022 -0.00077 2.62190 R8 4.15740 0.01148 0.00000 0.00000 0.00000 4.15740 R9 2.03298 -0.00055 -0.00012 0.00011 -0.00001 2.03297 R10 2.71132 0.00036 0.00086 -0.00008 0.00077 2.71209 R11 5.32132 0.00219 -0.00291 -0.00335 -0.00626 5.31506 R12 2.03649 0.00003 0.00028 -0.00001 0.00027 2.03676 R13 2.62130 -0.00044 -0.00055 -0.00023 -0.00079 2.62052 R14 4.18813 0.01139 0.00000 0.00000 0.00000 4.18813 R15 2.03295 -0.00047 -0.00010 0.00011 0.00001 2.03296 R16 5.32130 0.00222 0.00038 -0.00134 -0.00097 5.32033 R17 2.83834 -0.00021 -0.00019 0.00019 0.00000 2.83833 R18 2.81521 0.00002 0.00003 0.00004 0.00007 2.81528 R19 2.29290 -0.00017 -0.00004 -0.00010 -0.00014 2.29276 R20 2.51942 -0.00016 0.00002 0.00004 0.00005 2.51948 R21 2.06526 -0.00001 -0.00001 0.00003 0.00002 2.06527 R22 2.83787 -0.00041 -0.00007 0.00002 -0.00005 2.83782 R23 2.06516 0.00003 -0.00002 0.00005 0.00003 2.06519 R24 2.81743 -0.00005 0.00022 0.00009 0.00031 2.81773 R25 2.29272 -0.00017 -0.00004 -0.00014 -0.00018 2.29253 R26 2.59839 -0.00041 -0.00036 -0.00032 -0.00068 2.59771 R27 2.06654 0.00015 0.00106 -0.00053 0.00053 2.06707 R28 2.06580 0.00015 0.00093 -0.00037 0.00056 2.06635 A1 1.83876 0.00106 0.00088 -0.00032 0.00056 1.83932 A2 2.02557 -0.00020 -0.00125 0.00035 -0.00090 2.02467 A3 2.02625 -0.00064 -0.00078 0.00012 -0.00065 2.02560 A4 1.91489 -0.00051 0.00078 -0.00010 0.00068 1.91558 A5 1.91512 -0.00030 0.00075 -0.00019 0.00056 1.91568 A6 1.74222 0.00046 -0.00028 0.00012 -0.00016 1.74205 A7 2.30921 0.00027 0.00068 -0.00033 0.00034 2.30955 A8 2.13735 -0.00003 -0.00052 -0.00015 -0.00067 2.13668 A9 1.88325 0.00016 0.00011 0.00016 0.00028 1.88352 A10 2.21919 0.00031 0.00056 0.00027 0.00083 2.22001 A11 2.20864 -0.00040 0.00015 0.00051 0.00066 2.20930 A12 1.89696 0.00010 -0.00004 0.00008 0.00003 1.89699 A13 2.17327 0.00027 -0.00011 -0.00056 -0.00066 2.17260 A14 1.13100 0.00196 0.00025 -0.00006 0.00018 1.13118 A15 2.13811 0.00000 -0.00028 -0.00027 -0.00055 2.13756 A16 1.88454 0.00011 0.00013 0.00013 0.00026 1.88480 A17 2.22087 0.00027 0.00042 0.00022 0.00063 2.22150 A18 1.89708 0.00007 -0.00016 0.00009 -0.00007 1.89701 A19 2.17329 0.00016 -0.00020 -0.00061 -0.00081 2.17248 A20 2.20860 -0.00026 0.00044 0.00048 0.00092 2.20951 A21 1.13005 0.00214 -0.00060 -0.00037 -0.00097 1.12908 A22 2.03501 -0.00006 -0.00041 -0.00019 -0.00060 2.03441 A23 2.10609 0.00006 0.00026 0.00009 0.00035 2.10644 A24 2.14192 0.00000 0.00013 0.00010 0.00024 2.14215 A25 2.12903 -0.00018 0.00023 0.00006 0.00029 2.12931 A26 2.00264 0.00012 0.00013 0.00003 0.00016 2.00281 A27 2.15151 0.00006 -0.00036 -0.00009 -0.00045 2.15106 A28 1.31983 0.00085 -0.00039 -0.00014 -0.00053 1.31930 A29 1.30046 0.00092 -0.00339 -0.00151 -0.00489 1.29556 A30 2.13303 -0.00125 0.00366 0.00142 0.00508 2.13811 A31 2.12950 0.00033 -0.00009 -0.00002 -0.00012 2.12939 A32 2.15130 -0.00020 -0.00017 -0.00003 -0.00020 2.15111 A33 2.00237 -0.00014 0.00027 0.00005 0.00032 2.00269 A34 2.03549 -0.00021 -0.00031 -0.00019 -0.00050 2.03500 A35 2.10676 0.00011 0.00029 0.00004 0.00033 2.10709 A36 2.14078 0.00010 -0.00002 0.00016 0.00014 2.14092 A37 2.11642 0.00007 0.00004 0.00017 0.00020 2.11662 A38 2.00070 0.00035 -0.00033 -0.00007 -0.00039 2.00031 A39 2.11710 0.00001 0.00028 -0.00002 0.00027 2.11737 A40 2.11880 0.00006 0.00014 0.00003 0.00017 2.11897 A41 2.00186 0.00024 0.00003 -0.00001 0.00003 2.00188 A42 2.11762 0.00009 0.00001 0.00010 0.00011 2.11773 A43 1.87777 0.00002 0.00059 0.00141 0.00200 1.87978 A44 1.88392 -0.00017 0.00011 0.00110 0.00120 1.88513 D1 -2.79070 -0.00027 -0.00077 -0.00026 -0.00103 -2.79173 D2 -0.66876 -0.00025 0.00010 -0.00041 -0.00030 -0.66906 D3 1.36983 -0.00028 -0.00190 0.00014 -0.00176 1.36808 D4 -0.80829 -0.00066 -0.00094 0.00016 -0.00077 -0.80907 D5 2.62543 -0.00213 -0.00155 -0.00083 -0.00237 2.62306 D6 1.27263 0.00021 -0.00005 -0.00009 -0.00014 1.27250 D7 -1.57683 -0.00126 -0.00066 -0.00108 -0.00174 -1.57857 D8 -2.99974 -0.00009 0.00094 -0.00028 0.00066 -2.99908 D9 0.43398 -0.00156 0.00033 -0.00128 -0.00094 0.43304 D10 0.79776 0.00046 0.00071 -0.00013 0.00058 0.79834 D11 -2.62314 0.00183 0.00170 0.00018 0.00187 -2.62127 D12 -1.28380 -0.00026 -0.00049 0.00035 -0.00013 -1.28394 D13 1.57848 0.00111 0.00050 0.00065 0.00115 1.57963 D14 2.98875 0.00019 -0.00150 0.00047 -0.00102 2.98772 D15 -0.43216 0.00156 -0.00050 0.00077 0.00026 -0.43189 D16 -1.80662 0.00022 0.00005 -0.00006 -0.00001 -1.80663 D17 0.45725 -0.00039 0.00208 0.00084 0.00293 0.46018 D18 2.37329 0.00005 0.00020 -0.00005 0.00015 2.37344 D19 2.94636 0.00139 -0.00013 0.00110 0.00097 2.94733 D20 -0.29193 0.00109 -0.00011 0.00135 0.00124 -0.29069 D21 0.11457 -0.00009 -0.00054 0.00014 -0.00040 0.11417 D22 -3.12372 -0.00039 -0.00051 0.00038 -0.00013 -3.12385 D23 1.15973 0.00131 0.00016 -0.00003 0.00013 1.15986 D24 -1.87063 0.00168 0.00012 -0.00035 -0.00024 -1.87087 D25 0.00342 -0.00002 -0.00026 -0.00083 -0.00109 0.00233 D26 -3.04502 0.00031 -0.00117 -0.00041 -0.00157 -3.04659 D27 3.05073 -0.00036 -0.00022 -0.00052 -0.00073 3.05000 D28 0.00230 -0.00003 -0.00113 -0.00010 -0.00122 0.00108 D29 -0.09172 0.00063 0.00041 0.00096 0.00137 -0.09035 D30 0.28671 -0.00107 0.00051 0.00000 0.00052 0.28723 D31 -2.95043 -0.00138 0.00140 -0.00050 0.00090 -2.94953 D32 3.13191 0.00033 0.00142 0.00022 0.00164 3.13354 D33 -0.10523 0.00002 0.00230 -0.00028 0.00202 -0.10321 D34 1.85960 -0.00168 0.00044 -0.00049 -0.00005 1.85955 D35 -1.17210 -0.00131 -0.00059 0.00005 -0.00055 -1.17264 D36 0.09654 -0.00033 -0.00024 -0.00072 -0.00096 0.09557 D37 0.05140 0.00006 0.00349 0.00129 0.00478 0.05618 D38 -3.08877 0.00020 0.00324 0.00154 0.00478 -3.08399 D39 -3.10943 0.00046 0.00270 0.00119 0.00389 -3.10554 D40 0.03358 0.00060 0.00245 0.00144 0.00389 0.03747 D41 -0.05183 0.00026 -0.00477 -0.00163 -0.00640 -0.05824 D42 2.77616 0.00158 -0.00413 -0.00121 -0.00534 2.77082 D43 3.10943 -0.00015 -0.00397 -0.00153 -0.00550 3.10393 D44 -0.34576 0.00117 -0.00333 -0.00111 -0.00444 -0.35020 D45 1.06152 0.00130 -0.00323 -0.00163 -0.00486 1.05666 D46 -0.00244 -0.00045 0.00160 0.00049 0.00209 -0.00035 D47 -3.13880 0.00031 0.00091 -0.00002 0.00089 -3.13791 D48 -2.08161 0.00116 -0.00295 -0.00191 -0.00486 -2.08647 D49 3.13761 -0.00059 0.00187 0.00022 0.00209 3.13970 D50 0.00125 0.00016 0.00119 -0.00030 0.00089 0.00214 D51 -1.11944 -0.00121 -0.00201 -0.00046 -0.00245 -1.12189 D52 2.04051 -0.00137 -0.00027 -0.00078 -0.00104 2.03947 D53 -0.04606 0.00051 -0.00539 -0.00192 -0.00732 -0.05338 D54 3.11388 0.00035 -0.00365 -0.00225 -0.00590 3.10798 D55 3.09071 -0.00018 -0.00477 -0.00145 -0.00622 3.08450 D56 -0.03253 -0.00035 -0.00302 -0.00178 -0.00480 -0.03733 D57 0.04494 -0.00019 0.00405 0.00157 0.00561 0.05055 D58 -2.76956 -0.00158 0.00402 0.00128 0.00530 -2.76425 D59 -3.11540 -0.00002 0.00227 0.00190 0.00417 -3.11123 D60 0.35330 -0.00141 0.00224 0.00161 0.00386 0.35716 D61 0.00399 -0.00018 0.00097 0.00019 0.00117 0.00516 D62 -2.80330 -0.00162 0.00028 -0.00023 0.00005 -2.80325 D63 2.79674 0.00136 0.00088 0.00049 0.00137 2.79811 D64 -0.01055 -0.00008 0.00019 0.00007 0.00026 -0.01029 D65 -2.06065 0.00155 -0.00035 -0.00080 -0.00116 -2.06181 D66 1.40818 0.00014 -0.00033 -0.00112 -0.00145 1.40673 D67 2.05070 -0.00135 -0.00019 0.00046 0.00028 2.05098 D68 -1.40426 -0.00003 0.00048 0.00086 0.00135 -1.40290 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.017886 0.001800 NO RMS Displacement 0.003531 0.001200 NO Predicted change in Energy=-3.139577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092066 0.048611 -0.396330 2 1 0 0.123011 0.060943 0.679934 3 1 0 0.902328 0.045098 -0.896135 4 6 0 -0.922311 -1.121521 -0.896404 5 1 0 -0.718056 -2.140099 -0.608333 6 6 0 -1.646938 -0.690702 -1.998372 7 1 0 -2.200322 -1.308688 -2.683360 8 6 0 -0.927402 1.202484 -0.923018 9 1 0 -0.735068 2.227525 -0.651060 10 6 0 -1.651420 0.744388 -2.013400 11 1 0 -2.209401 1.344314 -2.710600 12 6 0 -1.911147 1.519972 1.638961 13 6 0 -1.348156 0.740395 2.792758 14 6 0 -1.336486 -0.592738 2.806055 15 6 0 -1.885817 -1.404853 1.668588 16 6 0 -2.512135 -0.646220 0.548088 17 6 0 -2.526062 0.728311 0.536869 18 1 0 -0.955681 1.351210 3.609637 19 1 0 -0.935311 -1.180196 3.635677 20 1 0 -3.211701 -1.226860 -0.060160 21 1 0 -3.230404 1.284809 -0.087533 22 8 0 -1.832002 -2.616636 1.689413 23 8 0 -1.875972 2.732733 1.635090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097613 0.000000 3 H 1.112940 1.758288 0.000000 4 C 1.519404 2.230641 2.165712 0.000000 5 H 2.286320 2.685444 2.735609 1.078057 0.000000 6 C 2.351754 3.297121 2.873166 1.387451 2.212641 7 H 3.393745 4.311091 3.827969 2.204894 2.682181 8 C 1.518753 2.230681 2.165220 2.324163 3.363884 9 H 2.286046 2.683640 2.739365 3.363237 4.367867 10 C 2.351724 3.296929 2.873833 2.293664 3.341504 11 H 3.393788 4.310789 3.829244 3.320881 4.334140 12 C 3.101027 2.680727 4.064186 3.792540 4.457569 13 C 3.496658 2.662708 4.376762 4.154274 4.501300 14 C 3.495022 2.660417 4.373251 3.762891 3.799319 15 C 3.097416 2.676076 4.056342 2.754597 2.662447 16 C 2.689135 2.731566 3.771241 2.200001 2.605322 17 C 2.693917 2.735586 3.778113 2.836929 3.578848 18 H 4.300043 3.378095 5.045801 5.140031 5.480600 19 H 4.298617 3.375928 5.041386 4.532479 4.356631 20 H 3.387028 3.650545 4.386567 2.439612 2.711599 21 H 3.387139 3.651335 4.389784 3.431033 4.279384 22 O 3.805422 3.465624 4.609386 3.122395 2.597614 23 O 3.809659 3.470838 4.620545 4.708843 5.488006 6 7 8 9 10 6 C 0.000000 7 H 1.075802 0.000000 8 C 2.293092 3.320409 0.000000 9 H 3.341078 4.333822 1.077805 0.000000 10 C 1.435175 2.228286 1.386718 2.212548 0.000000 11 H 2.228211 2.653157 2.204333 2.682429 1.075799 12 C 4.264631 5.173722 2.762660 2.669829 3.742824 13 C 5.009215 5.908705 3.767964 3.800963 4.815718 14 C 4.815443 5.602898 4.158865 4.501914 5.011410 15 C 3.743483 4.364357 3.799104 4.460848 4.269802 16 C 2.689796 3.313359 2.844862 3.585294 3.039053 17 C 3.035441 3.824310 2.216264 2.620397 2.696132 18 H 6.008078 6.944494 4.535183 4.355472 5.698318 19 H 5.699870 6.445695 5.143824 5.479852 6.010732 20 H 2.548061 2.812607 3.444454 4.291346 3.183621 21 H 3.171958 3.811248 2.451251 2.726349 2.548374 22 O 4.164519 4.579031 4.714740 5.490626 5.003989 23 O 4.997440 5.923453 3.128157 2.604492 4.161180 11 12 13 14 15 11 H 0.000000 12 C 4.363312 0.000000 13 C 5.602982 1.501981 0.000000 14 C 5.911652 2.481106 1.333251 0.000000 15 C 5.180725 2.925085 2.480912 1.501708 0.000000 16 C 3.830525 2.498716 2.883763 2.546257 1.491079 17 C 3.320510 1.489783 2.544924 2.882614 2.498217 18 H 6.443388 2.196579 1.092896 2.137683 3.496956 19 H 6.947783 3.497147 2.137668 1.092850 2.196218 20 H 3.826274 3.481888 3.934722 3.483351 2.185914 21 H 2.815398 2.185526 3.483579 3.935094 3.482264 22 O 5.932256 4.137673 3.566670 2.364019 1.213156 23 O 4.574265 1.213277 2.363936 3.566646 4.137733 16 17 18 19 20 16 C 0.000000 17 C 1.374647 0.000000 18 H 3.973079 3.506565 0.000000 19 H 3.507807 3.971838 2.531622 0.000000 20 H 1.093847 2.156209 5.020307 4.340892 0.000000 21 H 2.156108 1.093466 4.341410 5.020558 2.511888 22 O 2.376497 3.605377 4.494329 2.579798 2.626033 23 O 3.606051 2.376219 2.579608 4.494242 4.509592 21 22 23 21 H 0.000000 22 O 4.509361 0.000000 23 O 2.626481 5.349826 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.044626 0.005808 1.389496 2 1 0 0.011698 0.002745 1.687698 3 1 0 -1.620297 0.013582 2.341955 4 6 0 -1.486084 1.165852 0.513139 5 1 0 -1.221322 2.188003 0.730660 6 6 0 -2.525544 0.721619 -0.291350 7 1 0 -3.169351 1.330411 -0.901460 8 6 0 -1.497307 -1.158252 0.525404 9 1 0 -1.234566 -2.179814 0.746855 10 6 0 -2.530968 -0.713533 -0.285001 11 1 0 -3.178775 -1.322707 -0.890472 12 6 0 1.135431 -1.465367 -0.253479 13 6 0 2.236900 -0.673295 0.390986 14 6 0 2.240693 0.659950 0.392521 15 6 0 1.144227 1.459703 -0.250351 16 6 0 0.080747 0.688314 -0.955535 17 6 0 0.079467 -0.686329 -0.958812 18 1 0 3.024668 -1.275246 0.850874 19 1 0 3.032799 1.256362 0.852065 20 1 0 -0.474941 1.259158 -1.705101 21 1 0 -0.484657 -1.252711 -1.704898 22 8 0 1.153024 2.671987 -0.205202 23 8 0 1.136618 -2.677812 -0.208584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1355275 0.9413482 0.6126223 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4775058104 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 -0.000002 0.000406 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.461294805341E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0011 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 -0.000208566 -0.000035558 0.000138646 2 1 0.000318744 0.000075690 -0.000171321 3 1 0.000018979 -0.000010678 0.000022555 4 6 0.011668417 -0.003453095 -0.010680724 5 1 0.000013037 0.000026690 -0.000004171 6 6 0.000069516 -0.000126764 0.000149497 7 1 -0.000107808 0.000013914 -0.000054352 8 6 0.011238134 0.003372710 -0.010254194 9 1 0.000039422 -0.000013932 -0.000013444 10 6 0.000058158 0.000100724 0.000056027 11 1 -0.000119131 -0.000005290 -0.000066448 12 6 -0.000042427 0.000157392 -0.000003954 13 6 0.000063461 -0.000018442 0.000030404 14 6 -0.000172294 0.000017318 0.000079383 15 6 0.000011650 -0.000180404 0.000007214 16 6 -0.012006453 0.003357804 0.010641110 17 6 -0.011400278 -0.003281392 0.010164841 18 1 -0.000028235 -0.000002851 0.000007698 19 1 0.000069650 -0.000008529 -0.000012251 20 1 0.000255761 0.000163053 -0.000035610 21 1 0.000236231 -0.000117066 -0.000017110 22 8 0.000006738 0.000078036 0.000018470 23 8 0.000017292 -0.000109330 -0.000002266 ------------------------------------------------------------------- Cartesian Forces: Max 0.012006453 RMS 0.003841573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011584341 RMS 0.001619524 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 9 10 11 12 13 14 15 16 17 18 DE= -4.32D-06 DEPred=-3.14D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 2.0292D+00 9.0968D-02 Trust test= 1.38D+00 RLast= 3.03D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00183 0.00722 0.00769 0.01156 0.01441 Eigenvalues --- 0.01519 0.01577 0.01933 0.02103 0.02155 Eigenvalues --- 0.02628 0.02787 0.02993 0.03064 0.03433 Eigenvalues --- 0.03623 0.03920 0.04800 0.04933 0.06040 Eigenvalues --- 0.07402 0.08061 0.09317 0.09947 0.11919 Eigenvalues --- 0.12836 0.13962 0.14749 0.15178 0.16008 Eigenvalues --- 0.16111 0.19248 0.19839 0.20086 0.21815 Eigenvalues --- 0.22250 0.24851 0.25054 0.28443 0.29100 Eigenvalues --- 0.29576 0.30819 0.31821 0.32196 0.32364 Eigenvalues --- 0.33189 0.34163 0.34368 0.34499 0.35203 Eigenvalues --- 0.35652 0.36125 0.36883 0.37008 0.39796 Eigenvalues --- 0.48160 0.51369 0.54687 0.65877 1.00444 Eigenvalues --- 1.011341000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.23865369D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70310 -0.75810 -0.23642 0.37172 -0.08030 Iteration 1 RMS(Cart)= 0.00172687 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07419 0.00140 -0.00016 -0.00009 -0.00024 2.07395 R2 2.10315 0.00001 -0.00043 0.00018 -0.00025 2.10290 R3 2.87126 -0.00035 0.00024 -0.00004 0.00019 2.87145 R4 2.87003 -0.00023 0.00005 0.00015 0.00020 2.87023 R5 5.02746 0.00339 0.00509 0.00416 0.00924 5.03670 R6 2.03723 -0.00002 0.00011 -0.00005 0.00005 2.03729 R7 2.62190 -0.00039 -0.00057 0.00003 -0.00054 2.62137 R8 4.15740 0.01158 0.00000 0.00000 0.00000 4.15740 R9 2.03297 -0.00055 0.00014 0.00005 0.00019 2.03316 R10 2.71209 0.00027 0.00044 0.00034 0.00078 2.71287 R11 5.31506 0.00226 -0.00414 -0.00200 -0.00614 5.30891 R12 2.03676 -0.00001 0.00014 -0.00003 0.00011 2.03687 R13 2.62052 -0.00026 -0.00052 0.00015 -0.00037 2.62015 R14 4.18813 0.01152 0.00000 0.00000 0.00000 4.18813 R15 2.03296 -0.00048 0.00012 0.00013 0.00026 2.03322 R16 5.32033 0.00226 -0.00252 -0.00148 -0.00401 5.31632 R17 2.83833 -0.00021 0.00002 0.00008 0.00010 2.83843 R18 2.81528 0.00004 0.00006 0.00011 0.00017 2.81545 R19 2.29276 -0.00011 -0.00016 -0.00001 -0.00017 2.29259 R20 2.51948 -0.00019 0.00003 -0.00002 0.00001 2.51949 R21 2.06527 -0.00001 -0.00002 0.00001 -0.00001 2.06527 R22 2.83782 -0.00038 -0.00001 0.00015 0.00014 2.83795 R23 2.06519 0.00002 0.00008 -0.00001 0.00007 2.06525 R24 2.81773 -0.00009 0.00017 0.00015 0.00032 2.81806 R25 2.29253 -0.00008 -0.00020 0.00003 -0.00018 2.29236 R26 2.59771 -0.00021 -0.00038 0.00008 -0.00030 2.59740 R27 2.06707 0.00003 0.00000 -0.00027 -0.00027 2.06680 R28 2.06635 0.00002 0.00014 -0.00032 -0.00018 2.06617 A1 1.83932 0.00107 -0.00025 -0.00004 -0.00029 1.83903 A2 2.02467 -0.00020 -0.00020 0.00000 -0.00019 2.02447 A3 2.02560 -0.00063 0.00003 0.00008 0.00012 2.02571 A4 1.91558 -0.00054 0.00028 -0.00012 0.00016 1.91574 A5 1.91568 -0.00032 0.00031 -0.00001 0.00031 1.91599 A6 1.74205 0.00049 -0.00011 0.00007 -0.00004 1.74201 A7 2.30955 0.00022 -0.00026 -0.00084 -0.00110 2.30845 A8 2.13668 0.00001 -0.00052 -0.00004 -0.00055 2.13612 A9 1.88352 0.00016 0.00020 -0.00009 0.00011 1.88364 A10 2.22001 0.00026 0.00056 -0.00007 0.00049 2.22050 A11 2.20930 -0.00043 0.00083 0.00004 0.00087 2.21017 A12 1.89699 0.00010 0.00000 -0.00001 -0.00002 1.89697 A13 2.17260 0.00030 -0.00080 -0.00012 -0.00092 2.17169 A14 1.13118 0.00203 -0.00014 0.00033 0.00018 1.13137 A15 2.13756 0.00005 -0.00043 -0.00002 -0.00045 2.13711 A16 1.88480 0.00010 0.00016 -0.00005 0.00011 1.88491 A17 2.22150 0.00024 0.00043 -0.00002 0.00041 2.22191 A18 1.89701 0.00006 -0.00003 -0.00006 -0.00009 1.89692 A19 2.17248 0.00022 -0.00084 -0.00008 -0.00092 2.17156 A20 2.20951 -0.00031 0.00087 0.00018 0.00106 2.21057 A21 1.12908 0.00218 -0.00067 -0.00009 -0.00076 1.12831 A22 2.03441 0.00000 -0.00043 0.00009 -0.00033 2.03408 A23 2.10644 0.00001 0.00025 -0.00008 0.00016 2.10660 A24 2.14215 0.00000 0.00017 0.00000 0.00017 2.14232 A25 2.12931 -0.00021 0.00014 -0.00001 0.00014 2.12945 A26 2.00281 0.00010 0.00015 -0.00007 0.00007 2.00288 A27 2.15106 0.00010 -0.00029 0.00008 -0.00021 2.15086 A28 1.31930 0.00085 -0.00003 -0.00003 -0.00005 1.31925 A29 1.29556 0.00099 -0.00117 -0.00054 -0.00171 1.29385 A30 2.13811 -0.00130 0.00051 0.00082 0.00134 2.13945 A31 2.12939 0.00035 0.00015 -0.00010 0.00006 2.12945 A32 2.15111 -0.00019 -0.00027 0.00010 -0.00017 2.15094 A33 2.00269 -0.00016 0.00013 0.00000 0.00011 2.00280 A34 2.03500 -0.00016 -0.00046 0.00008 -0.00038 2.03462 A35 2.10709 0.00008 0.00025 -0.00007 0.00018 2.10727 A36 2.14092 0.00009 0.00019 0.00001 0.00019 2.14112 A37 2.11662 0.00002 0.00019 -0.00006 0.00014 2.11677 A38 2.00031 0.00039 0.00002 0.00031 0.00033 2.00064 A39 2.11737 0.00002 0.00017 0.00000 0.00017 2.11754 A40 2.11897 0.00001 0.00022 -0.00010 0.00013 2.11910 A41 2.00188 0.00026 0.00004 0.00006 0.00009 2.00197 A42 2.11773 0.00011 -0.00002 0.00010 0.00008 2.11781 A43 1.87978 -0.00003 0.00169 0.00085 0.00254 1.88232 A44 1.88513 -0.00019 0.00164 0.00058 0.00221 1.88734 D1 -2.79173 -0.00026 -0.00027 -0.00028 -0.00055 -2.79227 D2 -0.66906 -0.00028 -0.00023 -0.00045 -0.00067 -0.66974 D3 1.36808 -0.00026 -0.00050 -0.00029 -0.00079 1.36729 D4 -0.80907 -0.00065 0.00023 -0.00002 0.00021 -0.80886 D5 2.62306 -0.00211 -0.00072 0.00065 -0.00006 2.62299 D6 1.27250 0.00020 -0.00002 -0.00016 -0.00018 1.27232 D7 -1.57857 -0.00125 -0.00096 0.00051 -0.00045 -1.57902 D8 -2.99908 -0.00012 0.00038 -0.00018 0.00020 -2.99888 D9 0.43304 -0.00157 -0.00057 0.00049 -0.00007 0.43297 D10 0.79834 0.00047 -0.00007 0.00012 0.00005 0.79839 D11 -2.62127 0.00184 0.00056 -0.00017 0.00039 -2.62088 D12 -1.28394 -0.00026 -0.00001 0.00012 0.00011 -1.28383 D13 1.57963 0.00111 0.00062 -0.00017 0.00046 1.58009 D14 2.98772 0.00022 -0.00038 0.00022 -0.00016 2.98756 D15 -0.43189 0.00159 0.00025 -0.00007 0.00018 -0.43171 D16 -1.80663 0.00022 0.00021 0.00043 0.00064 -1.80599 D17 0.46018 -0.00042 0.00110 0.00064 0.00173 0.46191 D18 2.37344 0.00005 0.00049 0.00027 0.00078 2.37422 D19 2.94733 0.00141 0.00037 0.00034 0.00071 2.94804 D20 -0.29069 0.00108 0.00067 -0.00073 -0.00006 -0.29074 D21 0.11417 -0.00007 -0.00039 0.00104 0.00065 0.11482 D22 -3.12385 -0.00041 -0.00010 -0.00002 -0.00012 -3.12396 D23 1.15986 0.00129 0.00012 -0.00045 -0.00033 1.15953 D24 -1.87087 0.00170 -0.00028 0.00076 0.00048 -1.87039 D25 0.00233 0.00001 -0.00052 0.00070 0.00017 0.00251 D26 -3.04659 0.00034 -0.00067 0.00029 -0.00037 -3.04696 D27 3.05000 -0.00037 -0.00012 -0.00033 -0.00045 3.04955 D28 0.00108 -0.00003 -0.00027 -0.00073 -0.00100 0.00008 D29 -0.09035 0.00059 0.00118 0.00016 0.00134 -0.08900 D30 0.28723 -0.00111 0.00018 -0.00040 -0.00022 0.28701 D31 -2.94953 -0.00142 0.00021 0.00000 0.00021 -2.94932 D32 3.13354 0.00030 0.00067 -0.00070 -0.00003 3.13351 D33 -0.10321 0.00000 0.00070 -0.00031 0.00040 -0.10282 D34 1.85955 -0.00167 -0.00022 0.00035 0.00014 1.85968 D35 -1.17264 -0.00130 -0.00032 -0.00011 -0.00042 -1.17307 D36 0.09557 -0.00033 -0.00111 -0.00052 -0.00162 0.09395 D37 0.05618 0.00006 0.00104 0.00096 0.00200 0.05818 D38 -3.08399 0.00021 0.00071 0.00138 0.00209 -3.08190 D39 -3.10554 0.00047 0.00048 0.00155 0.00203 -3.10351 D40 0.03747 0.00062 0.00016 0.00197 0.00213 0.03960 D41 -0.05824 0.00028 -0.00108 -0.00090 -0.00198 -0.06022 D42 2.77082 0.00160 -0.00029 -0.00070 -0.00098 2.76984 D43 3.10393 -0.00014 -0.00052 -0.00150 -0.00202 3.10191 D44 -0.35020 0.00118 0.00028 -0.00130 -0.00102 -0.35122 D45 1.05666 0.00136 -0.00127 -0.00068 -0.00195 1.05471 D46 -0.00035 -0.00047 0.00044 0.00000 0.00044 0.00009 D47 -3.13791 0.00031 -0.00068 0.00029 -0.00040 -3.13831 D48 -2.08647 0.00120 -0.00091 -0.00114 -0.00205 -2.08853 D49 3.13970 -0.00064 0.00079 -0.00045 0.00034 3.14004 D50 0.00214 0.00015 -0.00033 -0.00017 -0.00050 0.00164 D51 -1.12189 -0.00123 -0.00066 -0.00057 -0.00123 -1.12312 D52 2.03947 -0.00143 0.00030 -0.00136 -0.00106 2.03841 D53 -0.05338 0.00055 -0.00183 -0.00101 -0.00284 -0.05622 D54 3.10798 0.00035 -0.00087 -0.00180 -0.00267 3.10531 D55 3.08450 -0.00018 -0.00080 -0.00127 -0.00207 3.08243 D56 -0.03733 -0.00037 0.00016 -0.00206 -0.00190 -0.03922 D57 0.05055 -0.00021 0.00177 0.00105 0.00282 0.05337 D58 -2.76425 -0.00161 0.00049 0.00020 0.00069 -2.76356 D59 -3.11123 -0.00001 0.00079 0.00186 0.00264 -3.10858 D60 0.35716 -0.00141 -0.00049 0.00101 0.00052 0.35767 D61 0.00516 -0.00020 -0.00034 -0.00010 -0.00044 0.00472 D62 -2.80325 -0.00163 -0.00120 -0.00031 -0.00151 -2.80476 D63 2.79811 0.00137 0.00100 0.00086 0.00186 2.79997 D64 -0.01029 -0.00006 0.00014 0.00065 0.00079 -0.00950 D65 -2.06181 0.00155 -0.00030 0.00019 -0.00010 -2.06191 D66 1.40673 0.00014 -0.00158 -0.00065 -0.00223 1.40450 D67 2.05098 -0.00135 0.00033 0.00013 0.00046 2.05144 D68 -1.40290 -0.00005 0.00117 0.00029 0.00147 -1.40144 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007106 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-1.305761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091479 0.048979 -0.397786 2 1 0 0.124496 0.061305 0.678167 3 1 0 0.902512 0.045288 -0.898095 4 6 0 -0.922272 -1.121305 -0.896901 5 1 0 -0.717402 -2.139660 -0.608369 6 6 0 -1.647930 -0.690867 -1.997980 7 1 0 -2.202780 -1.308281 -2.682457 8 6 0 -0.927403 1.202812 -0.923934 9 1 0 -0.734544 2.227810 -0.651952 10 6 0 -1.652595 0.744633 -2.013252 11 1 0 -2.211520 1.343629 -2.710707 12 6 0 -1.909973 1.519936 1.639120 13 6 0 -1.349860 0.740179 2.794261 14 6 0 -1.338571 -0.592959 2.807779 15 6 0 -1.885007 -1.405210 1.668921 16 6 0 -2.511399 -0.646269 0.548444 17 6 0 -2.524910 0.728105 0.537041 18 1 0 -0.959125 1.350817 3.612099 19 1 0 -0.939071 -1.180261 3.638366 20 1 0 -3.209722 -1.226863 -0.061022 21 1 0 -3.228212 1.284754 -0.088230 22 8 0 -1.829154 -2.616825 1.688680 23 8 0 -1.872597 2.732537 1.634171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097484 0.000000 3 H 1.112808 1.757887 0.000000 4 C 1.519505 2.230499 2.165820 0.000000 5 H 2.286102 2.684812 2.735335 1.078086 0.000000 6 C 2.351709 3.296820 2.873400 1.387167 2.212669 7 H 3.394033 4.311122 3.828698 2.205192 2.683166 8 C 1.518859 2.230753 2.165438 2.324280 3.363897 9 H 2.285922 2.683451 2.739332 3.363303 4.367721 10 C 2.351754 3.296775 2.874236 2.293760 3.341770 11 H 3.394156 4.311125 3.829941 3.320836 4.334226 12 C 3.101551 2.681436 4.064741 3.792507 4.457137 13 C 3.500063 2.666918 4.380587 4.156035 4.502373 14 C 3.498995 2.665309 4.377592 3.765250 3.801079 15 C 3.098819 2.677753 4.057558 2.755159 2.662473 16 C 2.689746 2.732295 3.771673 2.200001 2.605160 17 C 2.693826 2.735670 3.777972 2.836363 3.578145 18 H 4.304274 3.383051 5.050936 5.142356 5.482172 19 H 4.303483 3.381633 5.047066 4.535681 4.359397 20 H 3.385944 3.650039 4.385148 2.437676 2.710063 21 H 3.385566 3.650321 4.388057 3.429348 4.278004 22 O 3.805176 3.465583 4.608714 3.121577 2.596172 23 O 3.808243 3.469554 4.618972 4.707604 5.486507 6 7 8 9 10 6 C 0.000000 7 H 1.075902 0.000000 8 C 2.293198 3.320328 0.000000 9 H 3.341368 4.333890 1.077863 0.000000 10 C 1.435589 2.228226 1.386523 2.212639 0.000000 11 H 2.228181 2.652074 2.204846 2.683600 1.075936 12 C 4.264366 5.173062 2.763197 2.670530 3.742614 13 C 5.010222 5.909154 3.770607 3.803688 4.817038 14 C 4.816702 5.603680 4.161675 4.504589 5.012994 15 C 3.743348 4.364042 3.800221 4.461933 4.270157 16 C 2.689209 3.312434 2.845354 3.585874 3.038822 17 C 3.034618 3.823061 2.216263 2.620730 2.695404 18 H 6.009653 6.945424 4.538558 4.359092 5.700258 19 H 5.701788 6.447182 5.147209 5.483029 6.012913 20 H 2.545249 2.809356 3.443387 4.290742 3.181610 21 H 3.169782 3.808589 2.449252 2.724980 2.545587 22 O 4.163366 4.578069 4.714715 5.490648 5.003486 23 O 4.996268 5.922035 3.126875 2.603128 4.159791 11 12 13 14 15 11 H 0.000000 12 C 4.363830 0.000000 13 C 5.604578 1.502032 0.000000 14 C 5.913215 2.481247 1.333254 0.000000 15 C 5.181107 2.925404 2.481021 1.501780 0.000000 16 C 3.830364 2.498746 2.883593 2.546167 1.491251 17 C 3.320384 1.489873 2.544786 2.882510 2.498332 18 H 6.445652 2.196670 1.092891 2.137563 3.496982 19 H 6.949812 3.497242 2.137604 1.092886 2.196386 20 H 3.824221 3.482059 3.934588 3.483254 2.186179 21 H 2.813275 2.185590 3.483321 3.934898 3.482483 22 O 5.931779 4.137847 3.566723 2.364125 1.213063 23 O 4.574047 1.213187 2.364012 3.566715 4.137911 16 17 18 19 20 16 C 0.000000 17 C 1.374487 0.000000 18 H 3.972895 3.506485 0.000000 19 H 3.507847 3.971771 2.531294 0.000000 20 H 1.093706 2.156049 5.020104 4.340910 0.000000 21 H 2.155927 1.093369 4.341147 5.020357 2.511832 22 O 2.376697 3.605399 4.494294 2.580163 2.626675 23 O 3.605995 2.376332 2.579879 4.494247 4.509815 21 22 23 21 H 0.000000 22 O 4.509666 0.000000 23 O 2.626868 5.349816 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.045843 0.005850 1.389748 2 1 0 0.010147 0.002052 1.688652 3 1 0 -1.621829 0.014013 2.341858 4 6 0 -1.485680 1.166486 0.513185 5 1 0 -1.219797 2.188210 0.731487 6 6 0 -2.524597 0.723452 -0.292176 7 1 0 -3.167473 1.332191 -0.903496 8 6 0 -1.498844 -1.157727 0.524986 9 1 0 -1.236757 -2.179451 0.746748 10 6 0 -2.531190 -0.712109 -0.286267 11 1 0 -3.179682 -1.319834 -0.892705 12 6 0 1.134546 -1.466061 -0.253117 13 6 0 2.238201 -0.674657 0.388541 14 6 0 2.243121 0.658587 0.389937 15 6 0 1.145466 1.459321 -0.249847 16 6 0 0.081396 0.688441 -0.955062 17 6 0 0.078995 -0.686040 -0.958172 18 1 0 3.026737 -1.277036 0.846539 19 1 0 3.036785 1.254238 0.847862 20 1 0 -0.475345 1.259735 -1.703297 21 1 0 -0.486566 -1.252072 -1.703293 22 8 0 1.153849 2.671432 -0.202544 23 8 0 1.133696 -2.678345 -0.206318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1357650 0.9411805 0.6124627 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4679837712 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000009 0.000320 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.461269617423E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0011 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 -0.000332555 -0.000049271 0.000132603 2 1 0.000288370 0.000091594 -0.000084239 3 1 0.000047108 -0.000002049 -0.000027210 4 6 0.011875652 -0.003518409 -0.010677843 5 1 -0.000009037 0.000018398 -0.000027960 6 6 -0.000044870 0.000096878 -0.000007403 7 1 -0.000040805 -0.000003099 -0.000001979 8 6 0.011376292 0.003391797 -0.010288190 9 1 0.000008818 -0.000029899 -0.000028544 10 6 0.000071549 -0.000102962 -0.000093103 11 1 -0.000065729 0.000006139 0.000035454 12 6 -0.000042251 -0.000025402 0.000000055 13 6 0.000046299 -0.000015609 0.000022092 14 6 -0.000116171 -0.000002343 0.000022236 15 6 -0.000056665 0.000029868 0.000003028 16 6 -0.011893029 0.003306032 0.010714241 17 6 -0.011445124 -0.003207370 0.010285775 18 1 -0.000024945 0.000011196 0.000000495 19 1 0.000043301 -0.000010515 -0.000028005 20 1 0.000141212 0.000118173 0.000020060 21 1 0.000143864 -0.000084711 0.000014515 22 8 0.000013154 -0.000006507 0.000013188 23 8 0.000015562 -0.000011930 0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.011893029 RMS 0.003861385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011693984 RMS 0.001633479 Search for a local minimum. Step number 19 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 15 16 17 18 19 DE= -2.52D-06 DEPred=-1.31D-06 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 2.0292D+00 4.9216D-02 Trust test= 1.93D+00 RLast= 1.64D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00181 0.00689 0.00732 0.01159 0.01377 Eigenvalues --- 0.01499 0.01527 0.01950 0.02074 0.02161 Eigenvalues --- 0.02517 0.02708 0.02857 0.03054 0.03398 Eigenvalues --- 0.03650 0.03928 0.04784 0.04865 0.06029 Eigenvalues --- 0.06724 0.07429 0.09285 0.09934 0.11944 Eigenvalues --- 0.12945 0.14438 0.14753 0.15167 0.15876 Eigenvalues --- 0.16114 0.19004 0.19627 0.20084 0.21835 Eigenvalues --- 0.22624 0.24775 0.25060 0.28501 0.29411 Eigenvalues --- 0.29556 0.31365 0.31817 0.32184 0.32394 Eigenvalues --- 0.32985 0.33927 0.34321 0.34398 0.34891 Eigenvalues --- 0.35680 0.36022 0.36553 0.37017 0.38074 Eigenvalues --- 0.47850 0.52483 0.54694 0.65907 1.00505 Eigenvalues --- 1.011971000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.22532893D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67676 -0.52908 -0.51276 0.38788 -0.02280 Iteration 1 RMS(Cart)= 0.00109438 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07395 0.00144 -0.00022 -0.00001 -0.00023 2.07372 R2 2.10290 0.00005 -0.00009 0.00019 0.00009 2.10300 R3 2.87145 -0.00039 0.00012 -0.00016 -0.00004 2.87141 R4 2.87023 -0.00030 0.00000 -0.00011 -0.00011 2.87012 R5 5.03670 0.00335 0.00355 0.00320 0.00675 5.04345 R6 2.03729 -0.00003 0.00000 -0.00005 -0.00005 2.03724 R7 2.62137 -0.00030 -0.00022 0.00004 -0.00017 2.62119 R8 4.15740 0.01169 0.00000 0.00000 0.00000 4.15740 R9 2.03316 -0.00061 0.00020 -0.00003 0.00017 2.03333 R10 2.71287 0.00013 0.00038 -0.00030 0.00008 2.71295 R11 5.30891 0.00231 -0.00380 -0.00115 -0.00494 5.30397 R12 2.03687 -0.00003 0.00000 -0.00005 -0.00005 2.03682 R13 2.62015 -0.00024 -0.00011 -0.00005 -0.00016 2.61999 R14 4.18813 0.01162 0.00000 0.00000 0.00000 4.18813 R15 2.03322 -0.00056 0.00025 -0.00009 0.00016 2.03338 R16 5.31632 0.00230 -0.00327 -0.00035 -0.00363 5.31269 R17 2.83843 -0.00026 0.00016 -0.00015 0.00001 2.83844 R18 2.81545 0.00000 0.00008 -0.00002 0.00006 2.81551 R19 2.29259 -0.00001 -0.00012 0.00003 -0.00010 2.29249 R20 2.51949 -0.00020 0.00000 -0.00006 -0.00006 2.51943 R21 2.06527 0.00000 0.00000 -0.00002 -0.00002 2.06524 R22 2.83795 -0.00044 0.00010 -0.00009 0.00000 2.83796 R23 2.06525 0.00000 0.00007 -0.00005 0.00002 2.06527 R24 2.81806 -0.00017 0.00019 -0.00017 0.00002 2.81808 R25 2.29236 0.00001 -0.00013 0.00004 -0.00009 2.29226 R26 2.59740 -0.00016 -0.00021 0.00016 -0.00005 2.59736 R27 2.06680 0.00010 -0.00055 -0.00007 -0.00062 2.06618 R28 2.06617 0.00006 -0.00042 -0.00008 -0.00051 2.06566 A1 1.83903 0.00110 -0.00053 -0.00009 -0.00062 1.83841 A2 2.02447 -0.00020 0.00037 0.00029 0.00066 2.02513 A3 2.02571 -0.00063 0.00022 0.00024 0.00047 2.02618 A4 1.91574 -0.00055 -0.00010 -0.00022 -0.00032 1.91541 A5 1.91599 -0.00034 -0.00002 -0.00022 -0.00024 1.91575 A6 1.74201 0.00050 0.00008 -0.00005 0.00004 1.74205 A7 2.30845 0.00022 -0.00100 -0.00094 -0.00193 2.30652 A8 2.13612 0.00005 -0.00024 0.00009 -0.00015 2.13597 A9 1.88364 0.00014 0.00005 0.00004 0.00009 1.88372 A10 2.22050 0.00024 0.00022 -0.00007 0.00014 2.22065 A11 2.21017 -0.00049 0.00064 -0.00004 0.00060 2.21076 A12 1.89697 0.00010 0.00003 0.00001 0.00003 1.89700 A13 2.17169 0.00036 -0.00068 0.00005 -0.00062 2.17106 A14 1.13137 0.00208 0.00000 0.00012 0.00012 1.13149 A15 2.13711 0.00007 -0.00030 0.00009 -0.00021 2.13690 A16 1.88491 0.00010 0.00002 0.00000 0.00003 1.88494 A17 2.22191 0.00021 0.00020 -0.00007 0.00014 2.22205 A18 1.89692 0.00008 -0.00003 0.00000 -0.00004 1.89688 A19 2.17156 0.00027 -0.00068 0.00008 -0.00060 2.17096 A20 2.21057 -0.00038 0.00070 -0.00015 0.00055 2.21112 A21 1.12831 0.00227 -0.00041 0.00025 -0.00016 1.12815 A22 2.03408 0.00003 -0.00014 0.00008 -0.00005 2.03402 A23 2.10660 -0.00001 0.00008 -0.00009 -0.00002 2.10658 A24 2.14232 -0.00002 0.00007 0.00001 0.00008 2.14240 A25 2.12945 -0.00022 0.00004 -0.00004 0.00000 2.12945 A26 2.00288 0.00009 0.00003 -0.00008 -0.00005 2.00283 A27 2.15086 0.00012 -0.00007 0.00012 0.00005 2.15091 A28 1.31925 0.00088 0.00016 -0.00009 0.00006 1.31931 A29 1.29385 0.00098 -0.00026 -0.00030 -0.00057 1.29328 A30 2.13945 -0.00131 -0.00025 0.00031 0.00007 2.13952 A31 2.12945 0.00034 0.00006 -0.00003 0.00004 2.12949 A32 2.15094 -0.00019 -0.00008 0.00008 0.00000 2.15093 A33 2.00280 -0.00016 0.00002 -0.00005 -0.00004 2.00276 A34 2.03462 -0.00013 -0.00020 0.00009 -0.00011 2.03451 A35 2.10727 0.00006 0.00004 -0.00004 -0.00001 2.10726 A36 2.14112 0.00007 0.00017 -0.00005 0.00012 2.14123 A37 2.11677 0.00001 0.00012 -0.00006 0.00006 2.11683 A38 2.00064 0.00037 0.00031 0.00009 0.00039 2.00103 A39 2.11754 0.00003 -0.00004 0.00000 -0.00004 2.11750 A40 2.11910 -0.00002 0.00007 -0.00011 -0.00003 2.11906 A41 2.00197 0.00027 0.00009 0.00012 0.00020 2.00217 A42 2.11781 0.00013 0.00008 0.00001 0.00009 2.11790 A43 1.88232 -0.00008 0.00171 0.00031 0.00202 1.88433 A44 1.88734 -0.00026 0.00162 0.00039 0.00201 1.88935 D1 -2.79227 -0.00028 -0.00066 0.00021 -0.00045 -2.79272 D2 -0.66974 -0.00029 -0.00096 0.00004 -0.00091 -0.67065 D3 1.36729 -0.00026 -0.00037 0.00040 0.00003 1.36732 D4 -0.80886 -0.00067 0.00033 0.00049 0.00081 -0.80805 D5 2.62299 -0.00213 0.00020 0.00032 0.00052 2.62351 D6 1.27232 0.00021 -0.00020 0.00040 0.00021 1.27252 D7 -1.57902 -0.00125 -0.00033 0.00024 -0.00009 -1.57911 D8 -2.99888 -0.00013 -0.00021 0.00005 -0.00016 -2.99904 D9 0.43297 -0.00159 -0.00034 -0.00012 -0.00046 0.43251 D10 0.79839 0.00046 -0.00029 -0.00065 -0.00094 0.79746 D11 -2.62088 0.00184 -0.00048 -0.00059 -0.00107 -2.62194 D12 -1.28383 -0.00027 0.00027 -0.00053 -0.00026 -1.28409 D13 1.58009 0.00110 0.00008 -0.00047 -0.00039 1.57970 D14 2.98756 0.00023 0.00036 -0.00018 0.00017 2.98773 D15 -0.43171 0.00160 0.00017 -0.00012 0.00004 -0.43167 D16 -1.80599 0.00022 0.00101 -0.00043 0.00058 -1.80541 D17 0.46191 -0.00045 0.00116 -0.00024 0.00092 0.46282 D18 2.37422 0.00003 0.00103 -0.00050 0.00054 2.37475 D19 2.94804 0.00143 0.00059 0.00014 0.00073 2.94877 D20 -0.29074 0.00110 0.00042 0.00029 0.00071 -0.29003 D21 0.11482 -0.00008 0.00055 -0.00007 0.00048 0.11530 D22 -3.12396 -0.00041 0.00038 0.00008 0.00046 -3.12350 D23 1.15953 0.00128 -0.00033 0.00020 -0.00013 1.15940 D24 -1.87039 0.00169 -0.00018 0.00003 -0.00016 -1.87055 D25 0.00251 0.00000 -0.00030 -0.00039 -0.00069 0.00182 D26 -3.04696 0.00036 -0.00021 0.00043 0.00022 -3.04675 D27 3.04955 -0.00038 -0.00037 -0.00025 -0.00062 3.04893 D28 0.00008 -0.00002 -0.00029 0.00057 0.00028 0.00036 D29 -0.08900 0.00058 0.00133 -0.00046 0.00087 -0.08813 D30 0.28701 -0.00111 0.00006 0.00032 0.00038 0.28739 D31 -2.94932 -0.00144 -0.00012 -0.00051 -0.00063 -2.94994 D32 3.13351 0.00032 -0.00024 0.00041 0.00017 3.13368 D33 -0.10282 -0.00001 -0.00042 -0.00042 -0.00084 -0.10366 D34 1.85968 -0.00166 -0.00057 -0.00014 -0.00071 1.85898 D35 -1.17307 -0.00127 -0.00041 0.00082 0.00040 -1.17266 D36 0.09395 -0.00027 -0.00069 -0.00056 -0.00126 0.09269 D37 0.05818 0.00006 0.00022 0.00070 0.00092 0.05910 D38 -3.08190 0.00021 0.00052 0.00059 0.00112 -3.08079 D39 -3.10351 0.00046 0.00067 0.00060 0.00127 -3.10224 D40 0.03960 0.00062 0.00097 0.00049 0.00146 0.04106 D41 -0.06022 0.00027 -0.00015 -0.00053 -0.00068 -0.06090 D42 2.76984 0.00160 0.00064 -0.00044 0.00020 2.77004 D43 3.10191 -0.00014 -0.00061 -0.00042 -0.00103 3.10088 D44 -0.35122 0.00118 0.00018 -0.00033 -0.00015 -0.35137 D45 1.05471 0.00138 -0.00021 -0.00061 -0.00083 1.05388 D46 0.00009 -0.00047 0.00006 -0.00014 -0.00009 0.00000 D47 -3.13831 0.00033 -0.00042 -0.00029 -0.00070 -3.13901 D48 -2.08853 0.00121 -0.00054 -0.00049 -0.00104 -2.08956 D49 3.14004 -0.00064 -0.00028 -0.00002 -0.00030 3.13974 D50 0.00164 0.00016 -0.00075 -0.00016 -0.00091 0.00073 D51 -1.12312 -0.00125 -0.00031 -0.00021 -0.00052 -1.12365 D52 2.03841 -0.00145 -0.00045 -0.00013 -0.00058 2.03783 D53 -0.05622 0.00056 -0.00038 -0.00058 -0.00096 -0.05718 D54 3.10531 0.00036 -0.00052 -0.00050 -0.00101 3.10430 D55 3.08243 -0.00018 0.00005 -0.00045 -0.00039 3.08204 D56 -0.03922 -0.00038 -0.00008 -0.00037 -0.00045 -0.03967 D57 0.05337 -0.00023 0.00045 0.00074 0.00119 0.05456 D58 -2.76356 -0.00160 -0.00080 0.00065 -0.00015 -2.76371 D59 -3.10858 -0.00003 0.00059 0.00066 0.00124 -3.10734 D60 0.35767 -0.00140 -0.00066 0.00057 -0.00010 0.35757 D61 0.00472 -0.00018 -0.00019 -0.00019 -0.00037 0.00434 D62 -2.80476 -0.00161 -0.00103 -0.00030 -0.00133 -2.80609 D63 2.79997 0.00135 0.00121 -0.00008 0.00114 2.80111 D64 -0.00950 -0.00008 0.00037 -0.00019 0.00018 -0.00932 D65 -2.06191 0.00154 -0.00061 0.00035 -0.00025 -2.06217 D66 1.40450 0.00017 -0.00189 0.00027 -0.00162 1.40288 D67 2.05144 -0.00133 -0.00023 0.00073 0.00049 2.05193 D68 -1.40144 -0.00003 0.00055 0.00080 0.00135 -1.40009 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004546 0.001800 NO RMS Displacement 0.001094 0.001200 YES Predicted change in Energy=-8.935874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091225 0.049242 -0.398515 2 1 0 0.126318 0.061865 0.676994 3 1 0 0.902381 0.045440 -0.899700 4 6 0 -0.922147 -1.121145 -0.897105 5 1 0 -0.716910 -2.139382 -0.608516 6 6 0 -1.648708 -0.690896 -1.997547 7 1 0 -2.204661 -1.307903 -2.681632 8 6 0 -0.927336 1.202944 -0.924486 9 1 0 -0.734118 2.227906 -0.652728 10 6 0 -1.652957 0.744640 -2.013360 11 1 0 -2.212810 1.343056 -2.710701 12 6 0 -1.909606 1.519801 1.639430 13 6 0 -1.351020 0.739992 2.795282 14 6 0 -1.339782 -0.593115 2.808771 15 6 0 -1.884834 -1.405373 1.669250 16 6 0 -2.510962 -0.646354 0.548662 17 6 0 -2.524206 0.727995 0.537105 18 1 0 -0.961531 1.350632 3.613697 19 1 0 -0.940799 -1.180455 3.639593 20 1 0 -3.208220 -1.226669 -0.061698 21 1 0 -3.226308 1.284654 -0.089035 22 8 0 -1.828069 -2.616902 1.688615 23 8 0 -1.871006 2.732310 1.633990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097363 0.000000 3 H 1.112858 1.757416 0.000000 4 C 1.519484 2.230825 2.165601 0.000000 5 H 2.285970 2.684969 2.735020 1.078059 0.000000 6 C 2.351693 3.297050 2.873241 1.387075 2.212637 7 H 3.394272 4.311624 3.828907 2.205506 2.683760 8 C 1.518800 2.230916 2.165247 2.324256 3.363815 9 H 2.285719 2.683328 2.739030 3.363215 4.367545 10 C 2.351661 3.296970 2.873825 2.293744 3.341759 11 H 3.394301 4.311548 3.829875 3.320726 4.334082 12 C 3.101979 2.682694 4.065488 3.792582 4.457062 13 C 3.502080 2.670117 4.383277 4.157101 4.503191 14 C 3.501171 2.668880 4.380389 3.766530 3.802204 15 C 3.099773 2.679942 4.058686 2.755673 2.662900 16 C 2.690006 2.733732 3.771902 2.200001 2.605152 17 C 2.693602 2.736526 3.777802 2.835996 3.577795 18 H 4.306843 3.386526 5.054548 5.143790 5.483349 19 H 4.305839 3.385127 5.050279 4.537125 4.360745 20 H 3.384828 3.650361 4.383783 2.436221 2.709000 21 H 3.383898 3.649947 4.386217 3.427828 4.276793 22 O 3.805399 3.466814 4.608991 3.121527 2.596057 23 O 3.807566 3.469355 4.618500 4.707005 5.485814 6 7 8 9 10 6 C 0.000000 7 H 1.075990 0.000000 8 C 2.293135 3.320162 0.000000 9 H 3.341319 4.333693 1.077837 0.000000 10 C 1.435630 2.227981 1.386440 2.212614 0.000000 11 H 2.227949 2.651131 2.205139 2.684164 1.076020 12 C 4.264135 5.172480 2.763859 2.671549 3.742943 13 C 5.010716 5.909245 3.772335 3.805684 4.818115 14 C 4.817228 5.603879 4.163310 4.506325 5.014042 15 C 3.743212 4.363711 3.800998 4.462784 4.270591 16 C 2.688614 3.311536 2.845689 3.586347 3.038914 17 C 3.033844 3.821945 2.216263 2.621040 2.695223 18 H 6.010500 6.945816 4.540714 4.361618 5.701673 19 H 5.702469 6.447595 5.148941 5.484858 6.014071 20 H 2.542959 2.806739 3.442362 4.290057 3.180235 21 H 3.167655 3.806137 2.447433 2.723689 2.543635 22 O 4.162866 4.577593 4.714959 5.490973 5.003524 23 O 4.995580 5.921085 3.126544 2.603079 4.159513 11 12 13 14 15 11 H 0.000000 12 C 4.364264 0.000000 13 C 5.605552 1.502038 0.000000 14 C 5.914009 2.481225 1.333223 0.000000 15 C 5.181254 2.925431 2.481027 1.501782 0.000000 16 C 3.830156 2.498726 2.883526 2.546092 1.491262 17 C 3.320167 1.489902 2.544774 2.882474 2.498361 18 H 6.446996 2.196633 1.092879 2.137554 3.496988 19 H 6.950708 3.497231 2.137582 1.092896 2.196370 20 H 3.822505 3.481858 3.934373 3.483108 2.186200 21 H 2.811356 2.185540 3.483195 3.934752 3.482436 22 O 5.931549 4.137799 3.566655 2.364083 1.213013 23 O 4.574188 1.213136 2.363963 3.566618 4.137857 16 17 18 19 20 16 C 0.000000 17 C 1.374462 0.000000 18 H 3.972799 3.506429 0.000000 19 H 3.507781 3.971749 2.531305 0.000000 20 H 1.093378 2.155726 5.019823 4.340840 0.000000 21 H 2.155730 1.093100 4.340943 5.020257 2.511537 22 O 2.376740 3.605401 4.494236 2.580106 2.627006 23 O 3.605947 2.376364 2.579810 4.494159 4.509659 21 22 23 21 H 0.000000 22 O 4.509684 0.000000 23 O 2.627045 5.349664 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.046641 0.005813 1.389823 2 1 0 0.008787 0.001215 1.690249 3 1 0 -1.623461 0.014202 2.341486 4 6 0 -1.485436 1.166875 0.513338 5 1 0 -1.219066 2.188334 0.732153 6 6 0 -2.523851 0.724604 -0.292929 7 1 0 -3.165983 1.333304 -0.905224 8 6 0 -1.499978 -1.157307 0.524727 9 1 0 -1.238597 -2.179143 0.746681 10 6 0 -2.531657 -0.710992 -0.286850 11 1 0 -3.180241 -1.317766 -0.894290 12 6 0 1.134102 -1.466433 -0.253079 13 6 0 2.238942 -0.675567 0.387215 14 6 0 2.244432 0.657644 0.388746 15 6 0 1.146362 1.458970 -0.249587 16 6 0 0.081812 0.688589 -0.954647 17 6 0 0.078623 -0.685866 -0.957697 18 1 0 3.027885 -1.278370 0.843924 19 1 0 3.038641 1.252911 0.846252 20 1 0 -0.475654 1.259960 -1.701802 21 1 0 -0.488156 -1.251546 -1.701764 22 8 0 1.154822 2.670990 -0.201233 23 8 0 1.132127 -2.678625 -0.205269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359557 0.9410014 0.6123572 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4625436674 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 0.000024 0.000219 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.461255708976E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0011 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 -0.000251313 -0.000070170 0.000052933 2 1 0.000207362 0.000077789 -0.000013328 3 1 0.000059969 0.000000974 -0.000039470 4 6 0.011906887 -0.003560930 -0.010656511 5 1 -0.000016660 -0.000001393 -0.000023411 6 6 -0.000031769 0.000090281 -0.000137518 7 1 0.000011163 -0.000023704 0.000043131 8 6 0.011448735 0.003434819 -0.010316302 9 1 -0.000007312 -0.000008356 -0.000019446 10 6 -0.000039573 -0.000100093 -0.000119998 11 1 -0.000006258 0.000025888 0.000069809 12 6 -0.000016084 -0.000105682 -0.000015925 13 6 0.000012417 0.000011273 0.000022963 14 6 -0.000064149 -0.000035781 0.000004776 15 6 -0.000060560 0.000111925 0.000008681 16 6 -0.011779417 0.003411166 0.010763599 17 6 -0.011397127 -0.003250610 0.010397382 18 1 -0.000005681 0.000011593 -0.000000312 19 1 0.000021591 -0.000008325 -0.000019772 20 1 -0.000011390 0.000014691 -0.000000426 21 1 0.000005739 -0.000014067 -0.000003409 22 8 0.000010007 -0.000071711 0.000004436 23 8 0.000003423 0.000060421 -0.000001881 ------------------------------------------------------------------- Cartesian Forces: Max 0.011906887 RMS 0.003868039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011755366 RMS 0.001641128 Search for a local minimum. Step number 20 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 15 16 17 18 19 20 DE= -1.39D-06 DEPred=-8.94D-07 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 2.0292D+00 3.5039D-02 Trust test= 1.56D+00 RLast= 1.17D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00175 0.00658 0.00733 0.01158 0.01262 Eigenvalues --- 0.01490 0.01523 0.01917 0.02083 0.02149 Eigenvalues --- 0.02368 0.02706 0.02901 0.03062 0.03376 Eigenvalues --- 0.03692 0.03907 0.04818 0.04850 0.05480 Eigenvalues --- 0.06067 0.07431 0.09257 0.09920 0.11915 Eigenvalues --- 0.13059 0.14749 0.14809 0.15524 0.15924 Eigenvalues --- 0.16361 0.18767 0.19571 0.20086 0.21835 Eigenvalues --- 0.22618 0.24642 0.25065 0.28492 0.28895 Eigenvalues --- 0.29550 0.30711 0.31586 0.32131 0.32227 Eigenvalues --- 0.32452 0.34252 0.34344 0.34623 0.35443 Eigenvalues --- 0.35795 0.35942 0.36309 0.37007 0.37327 Eigenvalues --- 0.47816 0.52388 0.54825 0.65978 1.00481 Eigenvalues --- 1.026421000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.21273847D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50112 -0.45286 -0.25428 0.25751 -0.05149 Iteration 1 RMS(Cart)= 0.00049489 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07372 0.00147 -0.00008 0.00000 -0.00008 2.07363 R2 2.10300 0.00007 0.00015 0.00013 0.00029 2.10328 R3 2.87141 -0.00038 -0.00010 0.00001 -0.00009 2.87132 R4 2.87012 -0.00028 -0.00005 -0.00001 -0.00006 2.87005 R5 5.04345 0.00332 0.00134 0.00247 0.00381 5.04726 R6 2.03724 -0.00001 -0.00006 0.00002 -0.00004 2.03720 R7 2.62119 -0.00025 0.00001 0.00010 0.00011 2.62131 R8 4.15740 0.01176 0.00000 0.00000 0.00000 4.15740 R9 2.03333 -0.00065 0.00008 -0.00003 0.00005 2.03338 R10 2.71295 0.00019 -0.00005 0.00007 0.00002 2.71297 R11 5.30397 0.00234 -0.00167 -0.00031 -0.00198 5.30199 R12 2.03682 -0.00001 -0.00006 0.00001 -0.00005 2.03677 R13 2.61999 -0.00021 0.00003 0.00012 0.00015 2.62014 R14 4.18813 0.01167 0.00000 0.00000 0.00000 4.18813 R15 2.03338 -0.00059 0.00008 0.00000 0.00008 2.03346 R16 5.31269 0.00232 -0.00173 -0.00046 -0.00219 5.31050 R17 2.83844 -0.00025 0.00000 0.00007 0.00007 2.83851 R18 2.81551 -0.00002 0.00003 -0.00008 -0.00005 2.81546 R19 2.29249 0.00006 -0.00003 0.00005 0.00002 2.29251 R20 2.51943 -0.00017 -0.00004 0.00005 0.00001 2.51944 R21 2.06524 0.00000 -0.00002 0.00002 0.00000 2.06525 R22 2.83796 -0.00044 0.00002 -0.00001 0.00000 2.83796 R23 2.06527 0.00000 0.00000 0.00001 0.00001 2.06529 R24 2.81808 -0.00017 -0.00003 -0.00001 -0.00004 2.81804 R25 2.29226 0.00007 -0.00002 0.00005 0.00004 2.29230 R26 2.59736 -0.00014 0.00009 0.00000 0.00009 2.59745 R27 2.06618 0.00026 -0.00037 0.00008 -0.00029 2.06590 R28 2.06566 0.00019 -0.00032 0.00002 -0.00030 2.06536 A1 1.83841 0.00112 -0.00037 -0.00016 -0.00053 1.83788 A2 2.02513 -0.00022 0.00041 0.00037 0.00078 2.02591 A3 2.02618 -0.00066 0.00034 0.00000 0.00034 2.02651 A4 1.91541 -0.00055 -0.00025 -0.00013 -0.00038 1.91504 A5 1.91575 -0.00034 -0.00018 -0.00016 -0.00034 1.91541 A6 1.74205 0.00052 0.00003 0.00006 0.00009 1.74214 A7 2.30652 0.00025 -0.00104 -0.00091 -0.00195 2.30457 A8 2.13597 0.00006 0.00000 0.00012 0.00012 2.13609 A9 1.88372 0.00012 0.00000 -0.00007 -0.00007 1.88365 A10 2.22065 0.00024 -0.00004 -0.00008 -0.00012 2.22053 A11 2.21076 -0.00054 0.00021 -0.00020 0.00001 2.21078 A12 1.89700 0.00010 0.00000 -0.00001 -0.00001 1.89700 A13 2.17106 0.00041 -0.00022 0.00019 -0.00004 2.17103 A14 1.13149 0.00212 0.00006 0.00012 0.00017 1.13166 A15 2.13690 0.00009 -0.00002 0.00005 0.00003 2.13693 A16 1.88494 0.00009 -0.00002 -0.00004 -0.00006 1.88488 A17 2.22205 0.00021 -0.00002 -0.00001 -0.00003 2.22202 A18 1.89688 0.00008 -0.00001 0.00000 -0.00002 1.89687 A19 2.17096 0.00030 -0.00018 0.00016 -0.00003 2.17094 A20 2.21112 -0.00041 0.00015 -0.00013 0.00002 2.21114 A21 1.12815 0.00232 0.00005 0.00013 0.00017 1.12833 A22 2.03402 0.00003 0.00006 0.00004 0.00010 2.03412 A23 2.10658 0.00000 -0.00006 0.00002 -0.00005 2.10654 A24 2.14240 -0.00003 0.00001 -0.00006 -0.00005 2.14235 A25 2.12945 -0.00021 -0.00004 -0.00003 -0.00007 2.12938 A26 2.00283 0.00009 -0.00005 0.00000 -0.00005 2.00278 A27 2.15091 0.00012 0.00009 0.00003 0.00012 2.15102 A28 1.31931 0.00089 0.00010 -0.00006 0.00004 1.31935 A29 1.29328 0.00096 0.00039 -0.00011 0.00028 1.29356 A30 2.13952 -0.00131 -0.00064 0.00012 -0.00052 2.13900 A31 2.12949 0.00033 0.00004 -0.00006 -0.00001 2.12948 A32 2.15093 -0.00019 0.00002 0.00005 0.00008 2.15101 A33 2.00276 -0.00015 -0.00006 0.00000 -0.00006 2.00270 A34 2.03451 -0.00012 0.00001 0.00004 0.00006 2.03457 A35 2.10726 0.00007 -0.00004 -0.00003 -0.00008 2.10718 A36 2.14123 0.00005 0.00004 -0.00001 0.00002 2.14126 A37 2.11683 0.00001 -0.00001 0.00001 0.00000 2.11683 A38 2.00103 0.00034 0.00027 0.00002 0.00029 2.00132 A39 2.11750 0.00007 -0.00004 -0.00012 -0.00016 2.11734 A40 2.11906 -0.00002 -0.00004 -0.00004 -0.00008 2.11898 A41 2.00217 0.00026 0.00010 0.00008 0.00018 2.00235 A42 2.11790 0.00014 0.00002 -0.00003 0.00000 2.11789 A43 1.88433 -0.00013 0.00076 0.00000 0.00076 1.88509 A44 1.88935 -0.00032 0.00086 -0.00011 0.00075 1.89009 D1 -2.79272 -0.00029 -0.00002 -0.00038 -0.00040 -2.79312 D2 -0.67065 -0.00029 -0.00036 -0.00043 -0.00079 -0.67144 D3 1.36732 -0.00027 0.00027 -0.00006 0.00022 1.36754 D4 -0.80805 -0.00068 0.00053 0.00031 0.00083 -0.80721 D5 2.62351 -0.00214 0.00065 0.00045 0.00110 2.62461 D6 1.27252 0.00021 0.00013 0.00025 0.00038 1.27291 D7 -1.57911 -0.00125 0.00026 0.00039 0.00065 -1.57846 D8 -2.99904 -0.00012 -0.00014 0.00006 -0.00009 -2.99913 D9 0.43251 -0.00158 -0.00002 0.00020 0.00018 0.43269 D10 0.79746 0.00047 -0.00052 -0.00055 -0.00108 0.79638 D11 -2.62194 0.00186 -0.00075 -0.00056 -0.00131 -2.62325 D12 -1.28409 -0.00028 -0.00013 -0.00023 -0.00036 -1.28444 D13 1.57970 0.00111 -0.00035 -0.00023 -0.00058 1.57911 D14 2.98773 0.00021 0.00020 -0.00005 0.00015 2.98788 D15 -0.43167 0.00159 -0.00002 -0.00006 -0.00008 -0.43175 D16 -1.80541 0.00022 0.00023 0.00029 0.00053 -1.80489 D17 0.46282 -0.00046 0.00001 0.00032 0.00033 0.46315 D18 2.37475 0.00002 0.00020 0.00025 0.00045 2.37521 D19 2.94877 0.00142 0.00021 -0.00003 0.00017 2.94895 D20 -0.29003 0.00108 0.00006 -0.00026 -0.00020 -0.29023 D21 0.11530 -0.00008 0.00033 0.00007 0.00041 0.11571 D22 -3.12350 -0.00043 0.00018 -0.00015 0.00004 -3.12347 D23 1.15940 0.00128 -0.00009 -0.00001 -0.00010 1.15930 D24 -1.87055 0.00171 0.00006 0.00026 0.00032 -1.87023 D25 0.00182 0.00002 -0.00008 0.00024 0.00016 0.00198 D26 -3.04675 0.00037 0.00037 0.00002 0.00039 -3.04635 D27 3.04893 -0.00038 -0.00019 0.00000 -0.00020 3.04873 D28 0.00036 -0.00003 0.00026 -0.00022 0.00004 0.00040 D29 -0.08813 0.00057 0.00018 -0.00016 0.00002 -0.08812 D30 0.28739 -0.00113 0.00005 -0.00011 -0.00006 0.28733 D31 -2.94994 -0.00144 -0.00043 0.00013 -0.00030 -2.95025 D32 3.13368 0.00032 -0.00019 -0.00010 -0.00029 3.13339 D33 -0.10366 0.00001 -0.00067 0.00014 -0.00053 -0.10419 D34 1.85898 -0.00164 -0.00024 0.00007 -0.00018 1.85880 D35 -1.17266 -0.00127 0.00030 -0.00020 0.00010 -1.17256 D36 0.09269 -0.00024 -0.00058 0.00029 -0.00029 0.09240 D37 0.05910 0.00006 -0.00014 0.00044 0.00030 0.05939 D38 -3.08079 0.00022 -0.00007 0.00047 0.00040 -3.08039 D39 -3.10224 0.00045 0.00014 0.00041 0.00055 -3.10169 D40 0.04106 0.00061 0.00021 0.00045 0.00066 0.04172 D41 -0.06090 0.00026 0.00054 -0.00072 -0.00017 -0.06107 D42 2.77004 0.00158 0.00082 -0.00066 0.00016 2.77020 D43 3.10088 -0.00015 0.00026 -0.00070 -0.00044 3.10044 D44 -0.35137 0.00118 0.00053 -0.00064 -0.00010 -0.35147 D45 1.05388 0.00138 0.00021 -0.00009 0.00012 1.05401 D46 0.00000 -0.00047 -0.00036 0.00007 -0.00029 -0.00029 D47 -3.13901 0.00034 -0.00050 0.00003 -0.00047 -3.13948 D48 -2.08956 0.00122 0.00013 -0.00012 0.00001 -2.08956 D49 3.13974 -0.00064 -0.00044 0.00003 -0.00041 3.13933 D50 0.00073 0.00017 -0.00058 -0.00001 -0.00059 0.00014 D51 -1.12365 -0.00127 0.00005 -0.00019 -0.00014 -1.12379 D52 2.03783 -0.00146 -0.00020 -0.00007 -0.00027 2.03756 D53 -0.05718 0.00055 0.00048 -0.00032 0.00016 -0.05702 D54 3.10430 0.00036 0.00024 -0.00020 0.00003 3.10433 D55 3.08204 -0.00019 0.00061 -0.00028 0.00033 3.08236 D56 -0.03967 -0.00038 0.00036 -0.00016 0.00020 -0.03947 D57 0.05456 -0.00024 -0.00008 0.00003 -0.00004 0.05452 D58 -2.76371 -0.00160 -0.00081 0.00037 -0.00043 -2.76415 D59 -3.10734 -0.00004 0.00017 -0.00008 0.00009 -3.10725 D60 0.35757 -0.00140 -0.00056 0.00025 -0.00030 0.35727 D61 0.00434 -0.00016 -0.00043 0.00049 0.00006 0.00440 D62 -2.80609 -0.00159 -0.00073 0.00041 -0.00033 -2.80642 D63 2.80111 0.00134 0.00041 0.00015 0.00056 2.80167 D64 -0.00932 -0.00009 0.00010 0.00007 0.00018 -0.00915 D65 -2.06217 0.00155 0.00015 -0.00017 -0.00002 -2.06218 D66 1.40288 0.00020 -0.00059 0.00014 -0.00044 1.40244 D67 2.05193 -0.00133 0.00030 -0.00025 0.00004 2.05197 D68 -1.40009 -0.00004 0.00056 -0.00020 0.00036 -1.39973 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003361 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-3.982997D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091001 0.049331 -0.398742 2 1 0 0.128097 0.062284 0.676405 3 1 0 0.902278 0.045475 -0.900911 4 6 0 -0.922018 -1.121087 -0.896957 5 1 0 -0.716694 -2.139325 -0.608512 6 6 0 -1.648787 -0.690894 -1.997360 7 1 0 -2.205042 -1.307933 -2.681214 8 6 0 -0.927234 1.203026 -0.924435 9 1 0 -0.733837 2.227984 -0.652889 10 6 0 -1.653167 0.744655 -2.013171 11 1 0 -2.213462 1.343022 -2.710261 12 6 0 -1.909656 1.519677 1.639469 13 6 0 -1.351460 0.739918 2.795591 14 6 0 -1.340194 -0.593195 2.809045 15 6 0 -1.885126 -1.405419 1.669442 16 6 0 -2.510978 -0.646442 0.548699 17 6 0 -2.524155 0.727955 0.537063 18 1 0 -0.962430 1.350653 3.614155 19 1 0 -0.941143 -1.180621 3.639783 20 1 0 -3.207802 -1.226529 -0.062103 21 1 0 -3.225798 1.284531 -0.089390 22 8 0 -1.828327 -2.616965 1.688867 23 8 0 -1.870581 2.732180 1.633793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097320 0.000000 3 H 1.113010 1.757146 0.000000 4 C 1.519435 2.231271 2.165395 0.000000 5 H 2.285981 2.685472 2.734943 1.078039 0.000000 6 C 2.351639 3.297515 2.872694 1.387135 2.212611 7 H 3.394262 4.312150 3.828398 2.205592 2.683745 8 C 1.518766 2.231077 2.165084 2.324281 3.363843 9 H 2.285685 2.683320 2.738928 3.363220 4.367567 10 C 2.351642 3.297325 2.873373 2.293797 3.341764 11 H 3.394348 4.311925 3.829519 3.320803 4.334098 12 C 3.102213 2.684013 4.066174 3.792429 4.457003 13 C 3.502774 2.671933 4.384713 4.157243 4.503430 14 C 3.501888 2.670896 4.381821 3.766695 3.802495 15 C 3.100414 2.682040 4.059733 2.755871 2.663255 16 C 2.690359 2.735565 3.772325 2.200001 2.605243 17 C 2.693788 2.738060 3.778093 2.835879 3.577785 18 H 4.307687 3.388144 5.056327 5.144051 5.483726 19 H 4.306414 3.386694 5.051674 4.537171 4.360906 20 H 3.384611 3.651664 4.383418 2.435756 2.708760 21 H 3.383544 3.650882 4.385753 3.427326 4.276433 22 O 3.805989 3.468580 4.609961 3.121784 2.596502 23 O 3.807333 3.469820 4.618642 4.706605 5.485522 6 7 8 9 10 6 C 0.000000 7 H 1.076018 0.000000 8 C 2.293194 3.320238 0.000000 9 H 3.341344 4.333735 1.077811 0.000000 10 C 1.435643 2.227996 1.386517 2.212646 0.000000 11 H 2.227982 2.651128 2.205257 2.684255 1.076062 12 C 4.263942 5.172131 2.763878 2.671920 3.742757 13 C 5.010788 5.909120 3.772668 3.806286 4.818220 14 C 4.817292 5.603728 4.163631 4.506851 5.014137 15 C 3.743239 4.363492 3.801282 4.463217 4.270628 16 C 2.688450 3.311119 2.845857 3.586693 3.038777 17 C 3.033595 3.821516 2.216263 2.621318 2.694920 18 H 6.010665 6.945779 4.541127 4.362297 5.701855 19 H 5.702453 6.447376 5.149180 5.485307 6.014113 20 H 2.542174 2.805690 3.441997 4.289894 3.179484 21 H 3.166957 3.805308 2.446904 2.723510 2.542748 22 O 4.162962 4.577455 4.715257 5.491381 5.003625 23 O 4.995188 5.920614 3.126139 2.602944 4.159072 11 12 13 14 15 11 H 0.000000 12 C 4.363904 0.000000 13 C 5.605461 1.502074 0.000000 14 C 5.913906 2.481214 1.333229 0.000000 15 C 5.181075 2.925353 2.481025 1.501784 0.000000 16 C 3.829792 2.498687 2.883574 2.546122 1.491242 17 C 3.319631 1.489876 2.544858 2.882552 2.498385 18 H 6.446967 2.196632 1.092881 2.137628 3.497029 19 H 6.950585 3.497268 2.137637 1.092902 2.196333 20 H 3.821524 3.481692 3.934379 3.483184 2.186258 21 H 2.810197 2.185515 3.483226 3.934754 3.482345 22 O 5.931455 4.137737 3.566638 2.364047 1.213032 23 O 4.573635 1.213146 2.363973 3.566602 4.137779 16 17 18 19 20 16 C 0.000000 17 C 1.374509 0.000000 18 H 3.972834 3.506456 0.000000 19 H 3.507781 3.971833 2.531493 0.000000 20 H 1.093226 2.155547 5.019805 4.340946 0.000000 21 H 2.155639 1.092943 4.340905 5.020294 2.511273 22 O 2.376754 3.605457 4.494275 2.579971 2.627197 23 O 3.605916 2.376320 2.579765 4.494203 4.509502 21 22 23 21 H 0.000000 22 O 4.509634 0.000000 23 O 2.627102 5.349596 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.047064 0.005897 1.389981 2 1 0 0.007856 0.000576 1.692017 3 1 0 -1.624914 0.014419 2.341196 4 6 0 -1.485003 1.167248 0.513534 5 1 0 -1.218446 2.188590 0.732569 6 6 0 -2.523452 0.725489 -0.293074 7 1 0 -3.165070 1.334516 -0.905632 8 6 0 -1.500449 -1.156955 0.524611 9 1 0 -1.239666 -2.178904 0.746627 10 6 0 -2.531746 -0.710118 -0.287297 11 1 0 -3.180208 -1.316549 -0.895283 12 6 0 1.133584 -1.466699 -0.253174 13 6 0 2.238947 -0.676345 0.386935 14 6 0 2.244865 0.656869 0.388651 15 6 0 1.147033 1.458620 -0.249561 16 6 0 0.082096 0.688736 -0.954536 17 6 0 0.078345 -0.685765 -0.957689 18 1 0 3.027829 -1.279574 0.843191 19 1 0 3.039153 1.251892 0.846352 20 1 0 -0.475584 1.260163 -1.701268 21 1 0 -0.488919 -1.251075 -1.701436 22 8 0 1.155968 2.670648 -0.201025 23 8 0 1.130911 -2.678888 -0.205053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359600 0.9409514 0.6123455 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4574673472 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000026 0.000180 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.461249219161E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0011 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 -0.000151646 -0.000051353 0.000002115 2 1 0.000125019 0.000054209 0.000011702 3 1 0.000032563 0.000000669 -0.000022335 4 6 0.011881406 -0.003541779 -0.010687753 5 1 -0.000014325 -0.000006415 -0.000009119 6 6 -0.000039695 0.000108048 -0.000107342 7 1 0.000031246 -0.000017481 0.000048568 8 6 0.011405660 0.003391735 -0.010377043 9 1 -0.000015874 0.000000780 -0.000006096 10 6 -0.000016901 -0.000103654 -0.000090917 11 1 0.000018613 0.000015676 0.000080509 12 6 0.000009183 -0.000090218 -0.000001347 13 6 -0.000015574 0.000007336 0.000002636 14 6 -0.000051266 -0.000020845 -0.000007335 15 6 -0.000036662 0.000090004 0.000000167 16 6 -0.011711214 0.003495351 0.010769978 17 6 -0.011333743 -0.003328660 0.010442753 18 1 0.000005848 0.000002478 -0.000007071 19 1 0.000009765 0.000000083 -0.000014514 20 1 -0.000072514 -0.000040812 -0.000009118 21 1 -0.000059088 0.000028897 -0.000022806 22 8 0.000001327 -0.000049392 -0.000001740 23 8 -0.000002127 0.000055344 0.000006108 ------------------------------------------------------------------- Cartesian Forces: Max 0.011881406 RMS 0.003866061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011752641 RMS 0.001640566 Search for a local minimum. Step number 21 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 15 16 17 18 19 20 21 DE= -6.49D-07 DEPred=-3.98D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 6.51D-03 DXMaxT set to 1.21D+00 ITU= 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00178 0.00668 0.00740 0.01031 0.01174 Eigenvalues --- 0.01483 0.01521 0.01870 0.02111 0.02164 Eigenvalues --- 0.02350 0.02694 0.02941 0.03058 0.03243 Eigenvalues --- 0.03664 0.03861 0.04240 0.04821 0.04996 Eigenvalues --- 0.06050 0.07439 0.09204 0.09900 0.11898 Eigenvalues --- 0.13076 0.13903 0.14750 0.15341 0.16053 Eigenvalues --- 0.16254 0.18742 0.19567 0.20086 0.21829 Eigenvalues --- 0.22175 0.24684 0.25073 0.28196 0.28645 Eigenvalues --- 0.29560 0.30599 0.31810 0.32188 0.32326 Eigenvalues --- 0.32731 0.34265 0.34381 0.34648 0.35610 Eigenvalues --- 0.35727 0.36272 0.36988 0.37028 0.39754 Eigenvalues --- 0.48653 0.49882 0.54965 0.66058 1.00459 Eigenvalues --- 1.017871000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.20530788D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.22710 -1.29033 -0.34025 0.54838 -0.14490 Iteration 1 RMS(Cart)= 0.00063883 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07363 0.00147 -0.00002 0.00003 0.00001 2.07364 R2 2.10328 0.00004 0.00035 0.00001 0.00036 2.10364 R3 2.87132 -0.00039 -0.00012 -0.00009 -0.00021 2.87111 R4 2.87005 -0.00028 -0.00013 0.00004 -0.00009 2.86996 R5 5.04726 0.00329 0.00281 0.00137 0.00418 5.05145 R6 2.03720 0.00000 -0.00003 0.00000 -0.00003 2.03717 R7 2.62131 -0.00029 0.00026 -0.00001 0.00025 2.62155 R8 4.15740 0.01175 0.00000 0.00000 0.00000 4.15740 R9 2.03338 -0.00067 -0.00002 -0.00002 -0.00005 2.03333 R10 2.71297 0.00016 -0.00018 -0.00008 -0.00026 2.71271 R11 5.30199 0.00234 -0.00055 -0.00039 -0.00094 5.30104 R12 2.03677 0.00000 -0.00006 0.00002 -0.00004 2.03673 R13 2.62014 -0.00028 0.00022 -0.00005 0.00017 2.62031 R14 4.18813 0.01166 0.00000 0.00000 0.00000 4.18813 R15 2.03346 -0.00062 -0.00002 -0.00006 -0.00008 2.03338 R16 5.31050 0.00233 -0.00098 -0.00014 -0.00112 5.30939 R17 2.83851 -0.00028 0.00004 -0.00010 -0.00005 2.83845 R18 2.81546 -0.00001 -0.00012 0.00006 -0.00007 2.81539 R19 2.29251 0.00006 0.00008 0.00000 0.00008 2.29259 R20 2.51944 -0.00019 0.00002 -0.00005 -0.00002 2.51941 R21 2.06525 0.00000 0.00001 -0.00003 -0.00002 2.06523 R22 2.83796 -0.00045 -0.00006 -0.00002 -0.00007 2.83789 R23 2.06529 -0.00001 -0.00001 -0.00001 -0.00002 2.06526 R24 2.81804 -0.00018 -0.00013 -0.00005 -0.00019 2.81785 R25 2.29230 0.00005 0.00009 -0.00001 0.00009 2.29239 R26 2.59745 -0.00017 0.00014 0.00005 0.00018 2.59763 R27 2.06590 0.00033 -0.00013 0.00015 0.00002 2.06592 R28 2.06536 0.00027 -0.00018 0.00016 -0.00002 2.06534 A1 1.83788 0.00112 -0.00042 -0.00011 -0.00053 1.83735 A2 2.02591 -0.00024 0.00086 0.00001 0.00087 2.02678 A3 2.02651 -0.00065 0.00024 0.00014 0.00038 2.02689 A4 1.91504 -0.00054 -0.00041 -0.00002 -0.00043 1.91460 A5 1.91541 -0.00033 -0.00044 0.00005 -0.00039 1.91502 A6 1.74214 0.00051 0.00010 -0.00005 0.00005 1.74219 A7 2.30457 0.00029 -0.00178 -0.00058 -0.00235 2.30222 A8 2.13609 0.00006 0.00028 -0.00002 0.00026 2.13636 A9 1.88365 0.00012 -0.00010 0.00000 -0.00010 1.88355 A10 2.22053 0.00026 -0.00023 0.00002 -0.00022 2.22031 A11 2.21078 -0.00054 -0.00028 -0.00006 -0.00033 2.21044 A12 1.89700 0.00010 0.00000 0.00000 0.00000 1.89699 A13 2.17103 0.00041 0.00027 0.00006 0.00033 2.17136 A14 1.13166 0.00213 0.00016 0.00008 0.00023 1.13189 A15 2.13693 0.00009 0.00015 0.00005 0.00020 2.13713 A16 1.88488 0.00010 -0.00009 0.00000 -0.00008 1.88480 A17 2.22202 0.00021 -0.00012 0.00000 -0.00012 2.22189 A18 1.89687 0.00008 0.00001 -0.00001 0.00000 1.89687 A19 2.17094 0.00030 0.00026 0.00011 0.00037 2.17130 A20 2.21114 -0.00041 -0.00030 -0.00011 -0.00042 2.21072 A21 1.12833 0.00234 0.00039 0.00019 0.00058 1.12891 A22 2.03412 0.00002 0.00017 -0.00005 0.00012 2.03424 A23 2.10654 0.00000 -0.00007 -0.00003 -0.00010 2.10644 A24 2.14235 -0.00001 -0.00010 0.00008 -0.00002 2.14234 A25 2.12938 -0.00020 -0.00010 0.00001 -0.00008 2.12930 A26 2.00278 0.00009 -0.00006 0.00002 -0.00004 2.00274 A27 2.15102 0.00010 0.00016 -0.00004 0.00012 2.15115 A28 1.31935 0.00089 -0.00001 -0.00021 -0.00022 1.31913 A29 1.29356 0.00095 0.00036 0.00015 0.00050 1.29406 A30 2.13900 -0.00129 -0.00045 -0.00005 -0.00050 2.13850 A31 2.12948 0.00033 -0.00006 0.00006 0.00000 2.12948 A32 2.15101 -0.00019 0.00014 -0.00007 0.00006 2.15107 A33 2.00270 -0.00014 -0.00007 0.00001 -0.00006 2.00264 A34 2.03457 -0.00012 0.00016 -0.00006 0.00010 2.03466 A35 2.10718 0.00008 -0.00012 0.00005 -0.00007 2.10711 A36 2.14126 0.00004 -0.00004 0.00001 -0.00002 2.14123 A37 2.11683 0.00002 -0.00003 0.00000 -0.00003 2.11680 A38 2.00132 0.00031 0.00014 -0.00006 0.00008 2.00140 A39 2.11734 0.00008 -0.00022 0.00008 -0.00014 2.11720 A40 2.11898 -0.00001 -0.00012 0.00001 -0.00012 2.11887 A41 2.00235 0.00026 0.00018 0.00000 0.00017 2.00252 A42 2.11789 0.00013 -0.00002 -0.00004 -0.00007 2.11783 A43 1.88509 -0.00015 0.00007 -0.00007 -0.00001 1.88509 A44 1.89009 -0.00035 0.00007 0.00001 0.00008 1.89018 D1 -2.79312 -0.00029 -0.00039 0.00044 0.00005 -2.79306 D2 -0.67144 -0.00028 -0.00069 0.00033 -0.00035 -0.67179 D3 1.36754 -0.00029 0.00033 0.00038 0.00071 1.36824 D4 -0.80721 -0.00069 0.00078 0.00027 0.00105 -0.80616 D5 2.62461 -0.00215 0.00100 0.00028 0.00129 2.62589 D6 1.27291 0.00021 0.00051 0.00011 0.00062 1.27353 D7 -1.57846 -0.00125 0.00073 0.00012 0.00086 -1.57760 D8 -2.99913 -0.00011 -0.00008 0.00013 0.00005 -2.99908 D9 0.43269 -0.00157 0.00014 0.00014 0.00029 0.43298 D10 0.79638 0.00049 -0.00120 -0.00030 -0.00150 0.79487 D11 -2.62325 0.00188 -0.00142 -0.00012 -0.00155 -2.62480 D12 -1.28444 -0.00028 -0.00049 -0.00029 -0.00077 -1.28522 D13 1.57911 0.00111 -0.00071 -0.00011 -0.00082 1.57829 D14 2.98788 0.00020 0.00008 -0.00025 -0.00017 2.98771 D15 -0.43175 0.00159 -0.00014 -0.00008 -0.00022 -0.43197 D16 -1.80489 0.00021 0.00035 -0.00062 -0.00027 -1.80516 D17 0.46315 -0.00046 0.00007 -0.00051 -0.00043 0.46272 D18 2.37521 0.00002 0.00023 -0.00040 -0.00018 2.37503 D19 2.94895 0.00142 0.00002 -0.00022 -0.00019 2.94875 D20 -0.29023 0.00108 -0.00008 -0.00018 -0.00026 -0.29049 D21 0.11571 -0.00009 0.00015 -0.00019 -0.00005 0.11566 D22 -3.12347 -0.00043 0.00004 -0.00016 -0.00011 -3.12358 D23 1.15930 0.00128 0.00004 0.00034 0.00038 1.15967 D24 -1.87023 0.00170 0.00018 0.00030 0.00048 -1.86975 D25 0.00198 0.00002 0.00001 0.00012 0.00013 0.00211 D26 -3.04635 0.00037 0.00039 0.00033 0.00072 -3.04564 D27 3.04873 -0.00038 -0.00013 0.00014 0.00002 3.04875 D28 0.00040 -0.00003 0.00025 0.00035 0.00061 0.00101 D29 -0.08812 0.00057 -0.00038 -0.00060 -0.00098 -0.08910 D30 0.28733 -0.00112 0.00007 -0.00002 0.00005 0.28737 D31 -2.95025 -0.00143 -0.00029 -0.00022 -0.00051 -2.95075 D32 3.13339 0.00033 -0.00012 0.00018 0.00006 3.13345 D33 -0.10419 0.00002 -0.00047 -0.00002 -0.00049 -0.10468 D34 1.85880 -0.00163 -0.00023 0.00022 -0.00001 1.85879 D35 -1.17256 -0.00126 0.00019 0.00046 0.00065 -1.17191 D36 0.09240 -0.00023 0.00024 -0.00052 -0.00028 0.09213 D37 0.05939 0.00006 0.00019 0.00017 0.00036 0.05975 D38 -3.08039 0.00021 0.00027 -0.00007 0.00020 -3.08018 D39 -3.10169 0.00045 0.00034 0.00005 0.00039 -3.10130 D40 0.04172 0.00060 0.00042 -0.00019 0.00023 0.04195 D41 -0.06107 0.00025 -0.00030 -0.00001 -0.00031 -0.06138 D42 2.77020 0.00157 -0.00019 -0.00015 -0.00035 2.76985 D43 3.10044 -0.00014 -0.00045 0.00012 -0.00034 3.10011 D44 -0.35147 0.00118 -0.00035 -0.00003 -0.00038 -0.35185 D45 1.05401 0.00137 0.00029 -0.00009 0.00019 1.05420 D46 -0.00029 -0.00046 -0.00023 -0.00007 -0.00030 -0.00059 D47 -3.13948 0.00034 -0.00025 -0.00029 -0.00054 -3.14002 D48 -2.08956 0.00120 0.00020 0.00016 0.00036 -2.08920 D49 3.13933 -0.00062 -0.00032 0.00019 -0.00013 3.13920 D50 0.00014 0.00018 -0.00034 -0.00004 -0.00037 -0.00023 D51 -1.12379 -0.00126 0.00000 0.00003 0.00003 -1.12375 D52 2.03756 -0.00145 -0.00002 -0.00004 -0.00006 2.03751 D53 -0.05702 0.00055 0.00035 -0.00017 0.00017 -0.05685 D54 3.10433 0.00036 0.00032 -0.00024 0.00008 3.10441 D55 3.08236 -0.00019 0.00036 0.00003 0.00040 3.08276 D56 -0.03947 -0.00038 0.00034 -0.00004 0.00030 -0.03917 D57 0.05452 -0.00024 -0.00045 0.00033 -0.00012 0.05439 D58 -2.76415 -0.00159 -0.00003 0.00024 0.00021 -2.76394 D59 -3.10725 -0.00004 -0.00043 0.00040 -0.00003 -3.10728 D60 0.35727 -0.00140 -0.00001 0.00031 0.00030 0.35757 D61 0.00440 -0.00015 0.00044 -0.00024 0.00020 0.00461 D62 -2.80642 -0.00158 0.00030 -0.00009 0.00021 -2.80621 D63 2.80167 0.00134 0.00007 -0.00017 -0.00011 2.80157 D64 -0.00915 -0.00009 -0.00008 -0.00003 -0.00010 -0.00925 D65 -2.06218 0.00155 -0.00013 0.00059 0.00046 -2.06172 D66 1.40244 0.00021 0.00025 0.00052 0.00077 1.40321 D67 2.05197 -0.00133 -0.00012 0.00065 0.00053 2.05250 D68 -1.39973 -0.00003 -0.00004 0.00052 0.00048 -1.39925 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003655 0.001800 NO RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-2.657689D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090744 0.049707 -0.398975 2 1 0 0.130031 0.063330 0.675824 3 1 0 0.902184 0.045853 -0.902253 4 6 0 -0.921625 -1.120951 -0.896511 5 1 0 -0.716236 -2.139125 -0.607952 6 6 0 -1.648592 -0.691182 -1.997114 7 1 0 -2.204632 -1.308811 -2.680573 8 6 0 -0.927325 1.203077 -0.924684 9 1 0 -0.734272 2.228172 -0.653499 10 6 0 -1.653344 0.744223 -2.013277 11 1 0 -2.214139 1.342582 -2.709908 12 6 0 -1.909435 1.519570 1.639718 13 6 0 -1.351790 0.739616 2.795938 14 6 0 -1.340725 -0.593488 2.809127 15 6 0 -1.885658 -1.405380 1.669339 16 6 0 -2.511074 -0.646247 0.548588 17 6 0 -2.524033 0.728250 0.537126 18 1 0 -0.962890 1.350237 3.614637 19 1 0 -0.941661 -1.181190 3.639648 20 1 0 -3.208094 -1.226023 -0.062308 21 1 0 -3.225580 1.284950 -0.089307 22 8 0 -1.829079 -2.616985 1.688644 23 8 0 -1.869805 2.732097 1.634139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097324 0.000000 3 H 1.113199 1.756945 0.000000 4 C 1.519324 2.231757 2.165120 0.000000 5 H 2.286023 2.686087 2.734964 1.078021 0.000000 6 C 2.351564 3.298089 2.872003 1.387267 2.212600 7 H 3.394081 4.312635 3.827511 2.205510 2.683375 8 C 1.518716 2.231289 2.164896 2.324205 3.363806 9 H 2.285742 2.683405 2.739048 3.363150 4.367572 10 C 2.351604 3.297773 2.872772 2.293785 3.341677 11 H 3.394221 4.312168 3.828915 3.320842 4.334076 12 C 3.102322 2.684986 4.066776 3.792173 4.456658 13 C 3.503381 2.673582 4.386152 4.157034 4.503060 14 C 3.502581 2.673110 4.383349 3.766379 3.802028 15 C 3.101116 2.684620 4.060939 2.755693 2.663079 16 C 2.690767 2.737723 3.772834 2.200001 2.605325 17 C 2.693993 2.739601 3.778418 2.835942 3.577873 18 H 4.308259 3.389281 5.057886 5.143824 5.483315 19 H 4.306930 3.388452 5.053144 4.536603 4.360111 20 H 3.385071 3.653813 4.383784 2.436160 2.709399 21 H 3.383624 3.652109 4.385736 3.427556 4.276692 22 O 3.806732 3.471023 4.611209 3.121637 2.596368 23 O 3.807075 3.469874 4.618779 4.706294 5.485116 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 C 2.293153 3.320277 0.000000 9 H 3.341244 4.333732 1.077790 0.000000 10 C 1.435504 2.228037 1.386609 2.212644 0.000000 11 H 2.228029 2.651572 2.205079 2.683858 1.076020 12 C 4.264037 5.172214 2.764212 2.672447 3.743143 13 C 5.010851 5.908940 3.773327 3.807328 4.818662 14 C 4.817083 5.603109 4.164120 4.507697 5.014258 15 C 3.742881 4.362661 3.801501 4.463628 4.270412 16 C 2.688215 3.310647 2.845838 3.586688 3.038464 17 C 3.033737 3.821678 2.216264 2.621183 2.694978 18 H 6.010768 6.945655 4.541845 4.363488 5.702402 19 H 5.702013 6.446439 5.149569 5.486153 6.014089 20 H 2.541963 2.805192 3.441820 4.289611 3.178898 21 H 3.167289 3.805863 2.446740 2.722976 2.542828 22 O 4.162464 4.576289 4.715455 5.491792 5.003281 23 O 4.995375 5.920962 3.126299 2.603203 4.159584 11 12 13 14 15 11 H 0.000000 12 C 4.363876 0.000000 13 C 5.605493 1.502045 0.000000 14 C 5.913625 2.481122 1.333216 0.000000 15 C 5.180444 2.925196 2.480977 1.501745 0.000000 16 C 3.829022 2.498659 2.883598 2.546083 1.491144 17 C 3.319136 1.489842 2.544900 2.882568 2.498361 18 H 6.447134 2.196571 1.092871 2.137679 3.497014 19 H 6.950214 3.497200 2.137650 1.092891 2.196249 20 H 3.820400 3.481621 3.934358 3.483147 2.186232 21 H 2.809606 2.185591 3.483262 3.934733 3.482255 22 O 5.930742 4.137624 3.566605 2.364003 1.213079 23 O 4.573845 1.213187 2.363915 3.566516 4.137657 16 17 18 19 20 16 C 0.000000 17 C 1.374606 0.000000 18 H 3.972842 3.506438 0.000000 19 H 3.507687 3.971839 2.531639 0.000000 20 H 1.093239 2.155561 5.019759 4.340877 0.000000 21 H 2.155679 1.092932 4.340878 5.020282 2.511179 22 O 2.376689 3.605489 4.494282 2.579812 2.627222 23 O 3.605947 2.376311 2.579613 4.494144 4.509508 21 22 23 21 H 0.000000 22 O 4.509592 0.000000 23 O 2.627285 5.349514 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.047534 0.005076 1.390119 2 1 0 0.006876 -0.000913 1.693935 3 1 0 -1.626580 0.013309 2.340829 4 6 0 -1.484773 1.166865 0.514098 5 1 0 -1.218202 2.188106 0.733498 6 6 0 -2.523281 0.725665 -0.292967 7 1 0 -3.164487 1.335398 -0.905210 8 6 0 -1.500727 -1.157264 0.524047 9 1 0 -1.240237 -2.179394 0.745468 10 6 0 -2.531803 -0.709805 -0.287954 11 1 0 -3.179654 -1.316117 -0.896636 12 6 0 1.133896 -1.466477 -0.253139 13 6 0 2.239268 -0.676022 0.386764 14 6 0 2.244849 0.657180 0.388597 15 6 0 1.146863 1.458688 -0.249562 16 6 0 0.082022 0.688761 -0.954429 17 6 0 0.078517 -0.685837 -0.957698 18 1 0 3.028275 -1.279201 0.842845 19 1 0 3.038824 1.252413 0.846541 20 1 0 -0.475679 1.260027 -1.701286 21 1 0 -0.488603 -1.251118 -1.701561 22 8 0 1.155610 2.670761 -0.200946 23 8 0 1.131349 -2.678697 -0.204765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359760 0.9408871 0.6123345 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4521446312 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000062 0.000039 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.461243937656E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0011 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 -0.000016387 -0.000014000 -0.000026369 2 1 0.000034796 0.000027966 0.000012824 3 1 -0.000001975 0.000001205 0.000005656 4 6 0.011794120 -0.003532770 -0.010705435 5 1 -0.000003137 -0.000008660 0.000002072 6 6 -0.000011615 0.000036183 -0.000046963 7 1 0.000018392 -0.000007485 0.000027826 8 6 0.011345858 0.003371287 -0.010371356 9 1 -0.000004796 0.000005797 0.000004525 10 6 -0.000015067 -0.000034927 -0.000029418 11 1 0.000016192 0.000005445 0.000035114 12 6 0.000001659 -0.000013007 -0.000013386 13 6 -0.000008562 0.000008347 -0.000009305 14 6 -0.000026745 -0.000023918 -0.000001953 15 6 -0.000004688 0.000002873 0.000003813 16 6 -0.011708138 0.003582375 0.010725000 17 6 -0.011295189 -0.003405901 0.010412819 18 1 0.000010739 -0.000002371 -0.000001352 19 1 0.000001131 0.000001008 0.000001120 20 1 -0.000059433 -0.000042584 -0.000010372 21 1 -0.000058199 0.000035439 -0.000013723 22 8 -0.000004327 -0.000005355 -0.000000262 23 8 -0.000004629 0.000013052 -0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.011794120 RMS 0.003856896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011713494 RMS 0.001634817 Search for a local minimum. Step number 22 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 15 16 17 18 19 20 21 22 DE= -5.28D-07 DEPred=-2.66D-07 R= 1.99D+00 Trust test= 1.99D+00 RLast= 6.83D-03 DXMaxT set to 1.21D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00176 0.00677 0.00746 0.00903 0.01183 Eigenvalues --- 0.01477 0.01521 0.01913 0.02123 0.02179 Eigenvalues --- 0.02410 0.02661 0.02843 0.02953 0.03189 Eigenvalues --- 0.03599 0.03698 0.03938 0.04818 0.05013 Eigenvalues --- 0.06043 0.07448 0.09249 0.09887 0.11830 Eigenvalues --- 0.12223 0.13188 0.14750 0.15179 0.15949 Eigenvalues --- 0.16155 0.18737 0.19566 0.20090 0.21847 Eigenvalues --- 0.22409 0.24758 0.25081 0.28300 0.28688 Eigenvalues --- 0.29587 0.30833 0.31825 0.32190 0.32546 Eigenvalues --- 0.32921 0.34244 0.34384 0.34725 0.34883 Eigenvalues --- 0.35659 0.36241 0.36776 0.37029 0.37959 Eigenvalues --- 0.47903 0.50607 0.55107 0.66122 1.00487 Eigenvalues --- 1.007701000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.18701540D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59199 -0.71971 -0.09918 0.30476 -0.07786 Iteration 1 RMS(Cart)= 0.00031692 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07364 0.00144 0.00005 0.00000 0.00004 2.07369 R2 2.10364 0.00000 0.00013 -0.00006 0.00008 2.10372 R3 2.87111 -0.00036 -0.00009 0.00005 -0.00004 2.87107 R4 2.86996 -0.00028 -0.00001 -0.00004 -0.00005 2.86991 R5 5.05145 0.00326 0.00118 0.00066 0.00184 5.05328 R6 2.03717 0.00001 0.00000 0.00001 0.00001 2.03718 R7 2.62155 -0.00033 0.00013 -0.00001 0.00012 2.62168 R8 4.15740 0.01171 0.00000 0.00000 0.00000 4.15740 R9 2.03333 -0.00066 -0.00006 -0.00001 -0.00007 2.03327 R10 2.71271 0.00021 -0.00012 -0.00002 -0.00014 2.71257 R11 5.30104 0.00234 0.00034 -0.00017 0.00017 5.30121 R12 2.03673 0.00001 0.00000 0.00001 0.00001 2.03674 R13 2.62031 -0.00030 0.00009 0.00000 0.00009 2.62040 R14 4.18813 0.01162 0.00000 0.00000 0.00000 4.18813 R15 2.03338 -0.00060 -0.00007 0.00000 -0.00008 2.03331 R16 5.30939 0.00234 0.00013 -0.00006 0.00007 5.30945 R17 2.83845 -0.00026 -0.00004 0.00004 0.00000 2.83846 R18 2.81539 -0.00001 -0.00003 -0.00005 -0.00008 2.81531 R19 2.29259 0.00001 0.00005 -0.00002 0.00003 2.29263 R20 2.51941 -0.00017 0.00000 0.00003 0.00003 2.51944 R21 2.06523 0.00000 -0.00001 0.00001 0.00000 2.06523 R22 2.83789 -0.00044 -0.00003 -0.00002 -0.00006 2.83783 R23 2.06526 0.00000 -0.00001 0.00001 0.00000 2.06526 R24 2.81785 -0.00014 -0.00008 0.00002 -0.00006 2.81779 R25 2.29239 0.00001 0.00006 -0.00002 0.00003 2.29242 R26 2.59763 -0.00023 0.00008 -0.00007 0.00001 2.59764 R27 2.06592 0.00033 0.00017 0.00003 0.00020 2.06612 R28 2.06534 0.00027 0.00013 0.00003 0.00016 2.06550 A1 1.83735 0.00113 -0.00013 -0.00007 -0.00020 1.83715 A2 2.02678 -0.00025 0.00025 0.00011 0.00036 2.02714 A3 2.02689 -0.00066 0.00009 -0.00007 0.00002 2.02691 A4 1.91460 -0.00053 -0.00012 0.00002 -0.00010 1.91450 A5 1.91502 -0.00033 -0.00011 0.00000 -0.00011 1.91491 A6 1.74219 0.00051 0.00001 0.00001 0.00002 1.74220 A7 2.30222 0.00033 -0.00079 -0.00015 -0.00094 2.30128 A8 2.13636 0.00004 0.00013 0.00000 0.00013 2.13649 A9 1.88355 0.00012 -0.00006 0.00000 -0.00006 1.88349 A10 2.22031 0.00027 -0.00011 0.00003 -0.00008 2.22023 A11 2.21044 -0.00053 -0.00027 -0.00002 -0.00029 2.21016 A12 1.89699 0.00010 -0.00001 0.00001 0.00000 1.89699 A13 2.17136 0.00039 0.00027 0.00002 0.00029 2.17164 A14 1.13189 0.00211 0.00010 0.00006 0.00016 1.13205 A15 2.13713 0.00007 0.00013 -0.00003 0.00009 2.13722 A16 1.88480 0.00009 -0.00004 0.00000 -0.00003 1.88476 A17 2.22189 0.00023 -0.00007 0.00004 -0.00003 2.22186 A18 1.89687 0.00008 0.00000 0.00001 0.00002 1.89688 A19 2.17130 0.00028 0.00028 -0.00001 0.00028 2.17158 A20 2.21072 -0.00039 -0.00029 -0.00001 -0.00030 2.21042 A21 1.12891 0.00231 0.00030 0.00006 0.00036 1.12926 A22 2.03424 0.00000 0.00005 -0.00005 0.00000 2.03424 A23 2.10644 0.00002 -0.00004 0.00004 0.00001 2.10644 A24 2.14234 -0.00001 -0.00001 0.00001 0.00000 2.14233 A25 2.12930 -0.00019 -0.00003 0.00003 0.00000 2.12929 A26 2.00274 0.00010 0.00000 0.00002 0.00001 2.00275 A27 2.15115 0.00009 0.00003 -0.00004 -0.00001 2.15114 A28 1.31913 0.00088 -0.00016 -0.00017 -0.00032 1.31880 A29 1.29406 0.00093 0.00026 -0.00004 0.00022 1.29428 A30 2.13850 -0.00127 -0.00014 0.00013 -0.00001 2.13849 A31 2.12948 0.00032 0.00000 -0.00001 -0.00001 2.12947 A32 2.15107 -0.00019 0.00001 -0.00001 0.00000 2.15107 A33 2.00264 -0.00013 -0.00001 0.00002 0.00001 2.00264 A34 2.03466 -0.00014 0.00005 -0.00005 -0.00001 2.03466 A35 2.10711 0.00009 -0.00002 0.00002 0.00000 2.10711 A36 2.14123 0.00005 -0.00003 0.00003 0.00000 2.14123 A37 2.11680 0.00003 -0.00002 0.00005 0.00003 2.11683 A38 2.00140 0.00030 -0.00006 -0.00011 -0.00016 2.00124 A39 2.11720 0.00008 -0.00004 -0.00002 -0.00006 2.11713 A40 2.11887 0.00000 -0.00004 0.00002 -0.00002 2.11884 A41 2.00252 0.00024 0.00004 -0.00005 -0.00001 2.00251 A42 2.11783 0.00013 -0.00005 0.00004 -0.00002 2.11781 A43 1.88509 -0.00014 -0.00036 -0.00005 -0.00041 1.88467 A44 1.89018 -0.00034 -0.00033 -0.00011 -0.00044 1.88974 D1 -2.79306 -0.00028 0.00014 -0.00007 0.00007 -2.79299 D2 -0.67179 -0.00027 0.00005 -0.00003 0.00002 -0.67178 D3 1.36824 -0.00030 0.00032 0.00002 0.00034 1.36859 D4 -0.80616 -0.00069 0.00035 0.00001 0.00035 -0.80581 D5 2.62589 -0.00216 0.00050 -0.00010 0.00040 2.62629 D6 1.27353 0.00021 0.00026 0.00001 0.00026 1.27379 D7 -1.57760 -0.00126 0.00041 -0.00010 0.00031 -1.57729 D8 -2.99908 -0.00010 0.00009 0.00002 0.00011 -2.99897 D9 0.43298 -0.00157 0.00025 -0.00009 0.00016 0.43314 D10 0.79487 0.00050 -0.00054 -0.00010 -0.00064 0.79424 D11 -2.62480 0.00190 -0.00048 -0.00008 -0.00056 -2.62536 D12 -1.28522 -0.00028 -0.00034 0.00003 -0.00031 -1.28553 D13 1.57829 0.00112 -0.00029 0.00006 -0.00023 1.57806 D14 2.98771 0.00019 -0.00017 0.00001 -0.00016 2.98755 D15 -0.43197 0.00158 -0.00011 0.00003 -0.00008 -0.43205 D16 -1.80516 0.00021 -0.00031 -0.00004 -0.00035 -1.80551 D17 0.46272 -0.00045 -0.00037 0.00007 -0.00030 0.46242 D18 2.37503 0.00002 -0.00022 0.00006 -0.00016 2.37486 D19 2.94875 0.00142 -0.00025 0.00009 -0.00016 2.94859 D20 -0.29049 0.00108 -0.00030 0.00012 -0.00018 -0.29067 D21 0.11566 -0.00009 -0.00014 -0.00002 -0.00016 0.11550 D22 -3.12358 -0.00043 -0.00019 0.00001 -0.00018 -3.12376 D23 1.15967 0.00128 0.00024 0.00000 0.00024 1.15991 D24 -1.86975 0.00170 0.00031 -0.00003 0.00029 -1.86946 D25 0.00211 0.00002 0.00023 -0.00009 0.00013 0.00224 D26 -3.04564 0.00036 0.00030 -0.00004 0.00026 -3.04538 D27 3.04875 -0.00038 0.00014 -0.00007 0.00007 3.04883 D28 0.00101 -0.00003 0.00021 -0.00001 0.00020 0.00121 D29 -0.08910 0.00059 -0.00067 0.00008 -0.00059 -0.08969 D30 0.28737 -0.00112 -0.00007 0.00004 -0.00003 0.28735 D31 -2.95075 -0.00142 -0.00010 -0.00002 -0.00012 -2.95087 D32 3.13345 0.00033 0.00003 0.00005 0.00008 3.13353 D33 -0.10468 0.00003 0.00000 -0.00001 -0.00001 -0.10468 D34 1.85879 -0.00164 0.00019 -0.00013 0.00006 1.85885 D35 -1.17191 -0.00127 0.00025 -0.00006 0.00019 -1.17172 D36 0.09213 -0.00025 0.00003 0.00006 0.00010 0.09222 D37 0.05975 0.00006 0.00012 0.00000 0.00012 0.05987 D38 -3.08018 0.00021 -0.00002 0.00007 0.00005 -3.08014 D39 -3.10130 0.00045 0.00003 0.00003 0.00006 -3.10124 D40 0.04195 0.00060 -0.00011 0.00010 -0.00002 0.04194 D41 -0.06138 0.00025 -0.00016 -0.00028 -0.00044 -0.06182 D42 2.76985 0.00157 -0.00035 -0.00025 -0.00060 2.76925 D43 3.10011 -0.00015 -0.00007 -0.00031 -0.00037 3.09973 D44 -0.35185 0.00118 -0.00026 -0.00028 -0.00053 -0.35238 D45 1.05420 0.00135 0.00013 0.00005 0.00018 1.05438 D46 -0.00059 -0.00045 -0.00009 0.00024 0.00016 -0.00043 D47 -3.14002 0.00035 -0.00013 0.00010 -0.00003 -3.14005 D48 -2.08920 0.00119 0.00029 -0.00002 0.00026 -2.08894 D49 3.13920 -0.00062 0.00007 0.00017 0.00024 3.13944 D50 -0.00023 0.00018 0.00002 0.00003 0.00005 -0.00018 D51 -1.12375 -0.00125 0.00006 0.00004 0.00010 -1.12365 D52 2.03751 -0.00144 0.00005 0.00013 0.00018 2.03769 D53 -0.05685 0.00054 0.00008 -0.00022 -0.00014 -0.05698 D54 3.10441 0.00035 0.00007 -0.00012 -0.00006 3.10436 D55 3.08276 -0.00020 0.00012 -0.00009 0.00003 3.08279 D56 -0.03917 -0.00038 0.00011 0.00001 0.00011 -0.03905 D57 0.05439 -0.00023 -0.00012 -0.00006 -0.00018 0.05421 D58 -2.76394 -0.00159 0.00027 0.00019 0.00046 -2.76348 D59 -3.10728 -0.00004 -0.00011 -0.00016 -0.00027 -3.10755 D60 0.35757 -0.00140 0.00028 0.00010 0.00037 0.35794 D61 0.00461 -0.00015 0.00016 0.00031 0.00047 0.00508 D62 -2.80621 -0.00158 0.00035 0.00029 0.00064 -2.80557 D63 2.80157 0.00134 -0.00025 0.00002 -0.00023 2.80134 D64 -0.00925 -0.00009 -0.00006 0.00000 -0.00006 -0.00931 D65 -2.06172 0.00156 0.00032 -0.00024 0.00008 -2.06164 D66 1.40321 0.00020 0.00071 0.00000 0.00070 1.40391 D67 2.05250 -0.00134 0.00023 -0.00014 0.00010 2.05260 D68 -1.39925 -0.00004 0.00004 -0.00011 -0.00007 -1.39932 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001438 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-7.757355D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0973 -DE/DX = 0.0014 ! ! R2 R(1,3) 1.1132 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5193 -DE/DX = -0.0004 ! ! R4 R(1,8) 1.5187 -DE/DX = -0.0003 ! ! R5 R(2,14) 2.6731 -DE/DX = 0.0033 ! ! R6 R(4,5) 1.078 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3873 -DE/DX = -0.0003 ! ! R8 R(4,16) 2.2 -DE/DX = 0.0117 ! ! R9 R(6,7) 1.076 -DE/DX = -0.0007 ! ! R10 R(6,10) 1.4355 -DE/DX = 0.0002 ! ! R11 R(7,20) 2.8052 -DE/DX = 0.0023 ! ! R12 R(8,9) 1.0778 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3866 -DE/DX = -0.0003 ! ! R14 R(8,17) 2.2163 -DE/DX = 0.0116 ! ! R15 R(10,11) 1.076 -DE/DX = -0.0006 ! ! R16 R(11,21) 2.8096 -DE/DX = 0.0023 ! ! R17 R(12,13) 1.502 -DE/DX = -0.0003 ! ! R18 R(12,17) 1.4898 -DE/DX = 0.0 ! ! R19 R(12,23) 1.2132 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3332 -DE/DX = -0.0002 ! ! R21 R(13,18) 1.0929 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5017 -DE/DX = -0.0004 ! ! R23 R(14,19) 1.0929 -DE/DX = 0.0 ! ! R24 R(15,16) 1.4911 -DE/DX = -0.0001 ! ! R25 R(15,22) 1.2131 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3746 -DE/DX = -0.0002 ! ! R27 R(16,20) 1.0932 -DE/DX = 0.0003 ! ! R28 R(17,21) 1.0929 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 105.2723 -DE/DX = 0.0011 ! ! A2 A(2,1,4) 116.1258 -DE/DX = -0.0003 ! ! A3 A(2,1,8) 116.1324 -DE/DX = -0.0007 ! ! A4 A(3,1,4) 109.6986 -DE/DX = -0.0005 ! ! A5 A(3,1,8) 109.7226 -DE/DX = -0.0003 ! ! A6 A(4,1,8) 99.8201 -DE/DX = 0.0005 ! ! A7 A(1,2,14) 131.9075 -DE/DX = 0.0003 ! ! A8 A(1,4,5) 122.4042 -DE/DX = 0.0 ! ! A9 A(1,4,6) 107.9195 -DE/DX = 0.0001 ! ! A10 A(5,4,6) 127.2144 -DE/DX = 0.0003 ! ! A11 A(4,6,7) 126.649 -DE/DX = -0.0005 ! ! A12 A(4,6,10) 108.6896 -DE/DX = 0.0001 ! ! A13 A(7,6,10) 124.4096 -DE/DX = 0.0004 ! ! A14 A(6,7,20) 64.8528 -DE/DX = 0.0021 ! ! A15 A(1,8,9) 122.4486 -DE/DX = 0.0001 ! ! A16 A(1,8,10) 107.9908 -DE/DX = 0.0001 ! ! A17 A(9,8,10) 127.3051 -DE/DX = 0.0002 ! ! A18 A(6,10,8) 108.6824 -DE/DX = 0.0001 ! ! A19 A(6,10,11) 124.4066 -DE/DX = 0.0003 ! ! A20 A(8,10,11) 126.6649 -DE/DX = -0.0004 ! ! A21 A(10,11,21) 64.6815 -DE/DX = 0.0023 ! ! A22 A(13,12,17) 116.5535 -DE/DX = 0.0 ! ! A23 A(13,12,23) 120.6899 -DE/DX = 0.0 ! ! A24 A(17,12,23) 122.7468 -DE/DX = 0.0 ! ! A25 A(12,13,14) 121.9997 -DE/DX = -0.0002 ! ! A26 A(12,13,18) 114.7485 -DE/DX = 0.0001 ! ! A27 A(14,13,18) 123.2518 -DE/DX = 0.0001 ! ! A28 A(2,14,13) 75.5804 -DE/DX = 0.0009 ! ! A29 A(2,14,15) 74.1442 -DE/DX = 0.0009 ! ! A30 A(2,14,19) 122.5271 -DE/DX = -0.0013 ! ! A31 A(13,14,15) 122.01 -DE/DX = 0.0003 ! ! A32 A(13,14,19) 123.2473 -DE/DX = -0.0002 ! ! A33 A(15,14,19) 114.7426 -DE/DX = -0.0001 ! ! A34 A(14,15,16) 116.5777 -DE/DX = -0.0001 ! ! A35 A(14,15,22) 120.7286 -DE/DX = 0.0001 ! ! A36 A(16,15,22) 122.6836 -DE/DX = 0.0001 ! ! A37 A(15,16,17) 121.2837 -DE/DX = 0.0 ! ! A38 A(15,16,20) 114.6717 -DE/DX = 0.0003 ! ! A39 A(17,16,20) 121.3065 -DE/DX = 0.0001 ! ! A40 A(12,17,16) 121.4021 -DE/DX = 0.0 ! ! A41 A(12,17,21) 114.736 -DE/DX = 0.0002 ! ! A42 A(16,17,21) 121.3426 -DE/DX = 0.0001 ! ! A43 A(7,20,16) 108.0074 -DE/DX = -0.0001 ! ! A44 A(11,21,17) 108.2992 -DE/DX = -0.0003 ! ! D1 D(3,1,2,14) -160.0307 -DE/DX = -0.0003 ! ! D2 D(4,1,2,14) -38.4908 -DE/DX = -0.0003 ! ! D3 D(8,1,2,14) 78.3946 -DE/DX = -0.0003 ! ! D4 D(2,1,4,5) -46.1898 -DE/DX = -0.0007 ! ! D5 D(2,1,4,6) 150.4527 -DE/DX = -0.0022 ! ! D6 D(3,1,4,5) 72.9677 -DE/DX = 0.0002 ! ! D7 D(3,1,4,6) -90.3898 -DE/DX = -0.0013 ! ! D8 D(8,1,4,5) -171.8344 -DE/DX = -0.0001 ! ! D9 D(8,1,4,6) 24.808 -DE/DX = -0.0016 ! ! D10 D(2,1,8,9) 45.5429 -DE/DX = 0.0005 ! ! D11 D(2,1,8,10) -150.39 -DE/DX = 0.0019 ! ! D12 D(3,1,8,9) -73.6374 -DE/DX = -0.0003 ! ! D13 D(3,1,8,10) 90.4296 -DE/DX = 0.0011 ! ! D14 D(4,1,8,9) 171.1831 -DE/DX = 0.0002 ! ! D15 D(4,1,8,10) -24.7499 -DE/DX = 0.0016 ! ! D16 D(1,2,14,13) -103.4281 -DE/DX = 0.0002 ! ! D17 D(1,2,14,15) 26.5119 -DE/DX = -0.0005 ! ! D18 D(1,2,14,19) 136.0792 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 168.951 -DE/DX = 0.0014 ! ! D20 D(1,4,6,10) -16.6437 -DE/DX = 0.0011 ! ! D21 D(5,4,6,7) 6.6267 -DE/DX = -0.0001 ! ! D22 D(5,4,6,10) -178.968 -DE/DX = -0.0004 ! ! D23 D(4,6,7,20) 66.4443 -DE/DX = 0.0013 ! ! D24 D(10,6,7,20) -107.1287 -DE/DX = 0.0017 ! ! D25 D(4,6,10,8) 0.1209 -DE/DX = 0.0 ! ! D26 D(4,6,10,11) -174.5021 -DE/DX = 0.0004 ! ! D27 D(7,6,10,8) 174.6807 -DE/DX = -0.0004 ! ! D28 D(7,6,10,11) 0.0577 -DE/DX = 0.0 ! ! D29 D(6,7,20,16) -5.1048 -DE/DX = 0.0006 ! ! D30 D(1,8,10,6) 16.4653 -DE/DX = -0.0011 ! ! D31 D(1,8,10,11) -169.0657 -DE/DX = -0.0014 ! ! D32 D(9,8,10,6) 179.5334 -DE/DX = 0.0003 ! ! D33 D(9,8,10,11) -5.9976 -DE/DX = 0.0 ! ! D34 D(6,10,11,21) 106.5008 -DE/DX = -0.0016 ! ! D35 D(8,10,11,21) -67.1455 -DE/DX = -0.0013 ! ! D36 D(10,11,21,17) 5.2785 -DE/DX = -0.0003 ! ! D37 D(17,12,13,14) 3.4234 -DE/DX = 0.0001 ! ! D38 D(17,12,13,18) -176.4815 -DE/DX = 0.0002 ! ! D39 D(23,12,13,14) -177.6914 -DE/DX = 0.0004 ! ! D40 D(23,12,13,18) 2.4038 -DE/DX = 0.0006 ! ! D41 D(13,12,17,16) -3.5167 -DE/DX = 0.0003 ! ! D42 D(13,12,17,21) 158.7007 -DE/DX = 0.0016 ! ! D43 D(23,12,17,16) 177.6231 -DE/DX = -0.0001 ! ! D44 D(23,12,17,21) -20.1595 -DE/DX = 0.0012 ! ! D45 D(12,13,14,2) 60.401 -DE/DX = 0.0014 ! ! D46 D(12,13,14,15) -0.0336 -DE/DX = -0.0005 ! ! D47 D(12,13,14,19) -179.9099 -DE/DX = 0.0003 ! ! D48 D(18,13,14,2) -119.7023 -DE/DX = 0.0012 ! ! D49 D(18,13,14,15) 179.8631 -DE/DX = -0.0006 ! ! D50 D(18,13,14,19) -0.0132 -DE/DX = 0.0002 ! ! D51 D(2,14,15,16) -64.3863 -DE/DX = -0.0012 ! ! D52 D(2,14,15,22) 116.7405 -DE/DX = -0.0014 ! ! D53 D(13,14,15,16) -3.257 -DE/DX = 0.0005 ! ! D54 D(13,14,15,22) 177.8697 -DE/DX = 0.0004 ! ! D55 D(19,14,15,16) 176.6291 -DE/DX = -0.0002 ! ! D56 D(19,14,15,22) -2.2441 -DE/DX = -0.0004 ! ! D57 D(14,15,16,17) 3.1165 -DE/DX = -0.0002 ! ! D58 D(14,15,16,20) -158.3621 -DE/DX = -0.0016 ! ! D59 D(22,15,16,17) -178.0342 -DE/DX = 0.0 ! ! D60 D(22,15,16,20) 20.4871 -DE/DX = -0.0014 ! ! D61 D(15,16,17,12) 0.264 -DE/DX = -0.0002 ! ! D62 D(15,16,17,21) -160.7839 -DE/DX = -0.0016 ! ! D63 D(20,16,17,12) 160.5179 -DE/DX = 0.0013 ! ! D64 D(20,16,17,21) -0.53 -DE/DX = -0.0001 ! ! D65 D(15,16,20,7) -118.128 -DE/DX = 0.0016 ! ! D66 D(17,16,20,7) 80.3981 -DE/DX = 0.0002 ! ! D67 D(12,17,21,11) 117.5999 -DE/DX = -0.0013 ! ! D68 D(16,17,21,11) -80.1711 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090744 0.049707 -0.398975 2 1 0 0.130031 0.063330 0.675824 3 1 0 0.902184 0.045853 -0.902253 4 6 0 -0.921625 -1.120951 -0.896511 5 1 0 -0.716236 -2.139125 -0.607952 6 6 0 -1.648592 -0.691182 -1.997114 7 1 0 -2.204632 -1.308811 -2.680573 8 6 0 -0.927325 1.203077 -0.924684 9 1 0 -0.734272 2.228172 -0.653499 10 6 0 -1.653344 0.744223 -2.013277 11 1 0 -2.214139 1.342582 -2.709908 12 6 0 -1.909435 1.519570 1.639718 13 6 0 -1.351790 0.739616 2.795938 14 6 0 -1.340725 -0.593488 2.809127 15 6 0 -1.885658 -1.405380 1.669339 16 6 0 -2.511074 -0.646247 0.548588 17 6 0 -2.524033 0.728250 0.537126 18 1 0 -0.962890 1.350237 3.614637 19 1 0 -0.941661 -1.181190 3.639648 20 1 0 -3.208094 -1.226023 -0.062308 21 1 0 -3.225580 1.284950 -0.089307 22 8 0 -1.829079 -2.616985 1.688644 23 8 0 -1.869805 2.732097 1.634139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097324 0.000000 3 H 1.113199 1.756945 0.000000 4 C 1.519324 2.231757 2.165120 0.000000 5 H 2.286023 2.686087 2.734964 1.078021 0.000000 6 C 2.351564 3.298089 2.872003 1.387267 2.212600 7 H 3.394081 4.312635 3.827511 2.205510 2.683375 8 C 1.518716 2.231289 2.164896 2.324205 3.363806 9 H 2.285742 2.683405 2.739048 3.363150 4.367572 10 C 2.351604 3.297773 2.872772 2.293785 3.341677 11 H 3.394221 4.312168 3.828915 3.320842 4.334076 12 C 3.102322 2.684986 4.066776 3.792173 4.456658 13 C 3.503381 2.673582 4.386152 4.157034 4.503060 14 C 3.502581 2.673110 4.383349 3.766379 3.802028 15 C 3.101116 2.684620 4.060939 2.755693 2.663079 16 C 2.690767 2.737723 3.772834 2.200001 2.605325 17 C 2.693993 2.739601 3.778418 2.835942 3.577873 18 H 4.308259 3.389281 5.057886 5.143824 5.483315 19 H 4.306930 3.388452 5.053144 4.536603 4.360111 20 H 3.385071 3.653813 4.383784 2.436160 2.709399 21 H 3.383624 3.652109 4.385736 3.427556 4.276692 22 O 3.806732 3.471023 4.611209 3.121637 2.596368 23 O 3.807075 3.469874 4.618779 4.706294 5.485116 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 C 2.293153 3.320277 0.000000 9 H 3.341244 4.333732 1.077790 0.000000 10 C 1.435504 2.228037 1.386609 2.212644 0.000000 11 H 2.228029 2.651572 2.205079 2.683858 1.076020 12 C 4.264037 5.172214 2.764212 2.672447 3.743143 13 C 5.010851 5.908940 3.773327 3.807328 4.818662 14 C 4.817083 5.603109 4.164120 4.507697 5.014258 15 C 3.742881 4.362661 3.801501 4.463628 4.270412 16 C 2.688215 3.310647 2.845838 3.586688 3.038464 17 C 3.033737 3.821678 2.216264 2.621183 2.694978 18 H 6.010768 6.945655 4.541845 4.363488 5.702402 19 H 5.702013 6.446439 5.149569 5.486153 6.014089 20 H 2.541963 2.805192 3.441820 4.289611 3.178898 21 H 3.167289 3.805863 2.446740 2.722976 2.542828 22 O 4.162464 4.576289 4.715455 5.491792 5.003281 23 O 4.995375 5.920962 3.126299 2.603203 4.159584 11 12 13 14 15 11 H 0.000000 12 C 4.363876 0.000000 13 C 5.605493 1.502045 0.000000 14 C 5.913625 2.481122 1.333216 0.000000 15 C 5.180444 2.925196 2.480977 1.501745 0.000000 16 C 3.829022 2.498659 2.883598 2.546083 1.491144 17 C 3.319136 1.489842 2.544900 2.882568 2.498361 18 H 6.447134 2.196571 1.092871 2.137679 3.497014 19 H 6.950214 3.497200 2.137650 1.092891 2.196249 20 H 3.820400 3.481621 3.934358 3.483147 2.186232 21 H 2.809606 2.185591 3.483262 3.934733 3.482255 22 O 5.930742 4.137624 3.566605 2.364003 1.213079 23 O 4.573845 1.213187 2.363915 3.566516 4.137657 16 17 18 19 20 16 C 0.000000 17 C 1.374606 0.000000 18 H 3.972842 3.506438 0.000000 19 H 3.507687 3.971839 2.531639 0.000000 20 H 1.093239 2.155561 5.019759 4.340877 0.000000 21 H 2.155679 1.092932 4.340878 5.020282 2.511179 22 O 2.376689 3.605489 4.494282 2.579812 2.627222 23 O 3.605947 2.376311 2.579613 4.494144 4.509508 21 22 23 21 H 0.000000 22 O 4.509592 0.000000 23 O 2.627285 5.349514 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.047534 0.005076 1.390119 2 1 0 0.006876 -0.000913 1.693935 3 1 0 -1.626580 0.013309 2.340829 4 6 0 -1.484773 1.166865 0.514098 5 1 0 -1.218202 2.188106 0.733498 6 6 0 -2.523281 0.725665 -0.292967 7 1 0 -3.164487 1.335398 -0.905210 8 6 0 -1.500727 -1.157264 0.524047 9 1 0 -1.240237 -2.179394 0.745468 10 6 0 -2.531803 -0.709805 -0.287954 11 1 0 -3.179654 -1.316117 -0.896636 12 6 0 1.133896 -1.466477 -0.253139 13 6 0 2.239268 -0.676022 0.386764 14 6 0 2.244849 0.657180 0.388597 15 6 0 1.146863 1.458688 -0.249562 16 6 0 0.082022 0.688761 -0.954429 17 6 0 0.078517 -0.685837 -0.957698 18 1 0 3.028275 -1.279201 0.842845 19 1 0 3.038824 1.252413 0.846541 20 1 0 -0.475679 1.260027 -1.701286 21 1 0 -0.488603 -1.251118 -1.701561 22 8 0 1.155610 2.670761 -0.200946 23 8 0 1.131349 -2.678697 -0.204765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359760 0.9408871 0.6123345 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18270 -1.18122 -1.14553 -1.08015 -0.98254 Alpha occ. eigenvalues -- -0.92840 -0.92256 -0.89178 -0.80822 -0.78572 Alpha occ. eigenvalues -- -0.73348 -0.69893 -0.65784 -0.63468 -0.62706 Alpha occ. eigenvalues -- -0.62016 -0.60275 -0.56339 -0.54967 -0.54376 Alpha occ. eigenvalues -- -0.53007 -0.51169 -0.51022 -0.50258 -0.50061 Alpha occ. eigenvalues -- -0.48552 -0.47743 -0.44017 -0.42220 -0.39782 Alpha occ. eigenvalues -- -0.37873 -0.36736 -0.34855 Alpha virt. eigenvalues -- -0.06385 -0.00755 -0.00410 0.02058 0.04811 Alpha virt. eigenvalues -- 0.06826 0.08726 0.10471 0.11489 0.11739 Alpha virt. eigenvalues -- 0.13283 0.13484 0.13943 0.15382 0.15784 Alpha virt. eigenvalues -- 0.17067 0.17547 0.18596 0.18915 0.19039 Alpha virt. eigenvalues -- 0.19163 0.19766 0.20364 0.20408 0.20618 Alpha virt. eigenvalues -- 0.20730 0.21418 0.21643 0.21718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.311591 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.839758 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.822687 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.084634 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.842866 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169179 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844284 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.081837 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842972 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.171565 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843993 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.479872 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.239831 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.241040 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.480670 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.251806 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.258876 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816389 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.816280 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.817871 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.817296 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.461968 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.462735 Mulliken charges: 1 1 C -0.311591 2 H 0.160242 3 H 0.177313 4 C -0.084634 5 H 0.157134 6 C -0.169179 7 H 0.155716 8 C -0.081837 9 H 0.157028 10 C -0.171565 11 H 0.156007 12 C 0.520128 13 C -0.239831 14 C -0.241040 15 C 0.519330 16 C -0.251806 17 C -0.258876 18 H 0.183611 19 H 0.183720 20 H 0.182129 21 H 0.182704 22 O -0.461968 23 O -0.462735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025965 4 C 0.072500 6 C -0.013463 8 C 0.075191 10 C -0.015558 12 C 0.520128 13 C -0.056220 14 C -0.057321 15 C 0.519330 16 C -0.069677 17 C -0.076172 22 O -0.461968 23 O -0.462735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2761 Y= 0.0231 Z= 0.8331 Tot= 1.5241 N-N= 4.344521446312D+02 E-N=-7.833669244056D+02 KE=-4.141816427545D+01 B after Tr= -0.017824 0.044066 -0.050549 Rot= 0.999863 -0.002248 0.015709 -0.004624 Ang= -1.89 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 C,1,B7,4,A6,6,D5,0 H,8,B8,1,A7,4,D6,0 C,8,B9,1,A8,4,D7,0 H,10,B10,8,A9,1,D8,0 C,1,B11,8,A10,10,D9,0 C,12,B12,1,A11,8,D10,0 C,13,B13,12,A12,1,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 H,13,B17,12,A16,1,D15,0 H,14,B18,13,A17,12,D16,0 H,16,B19,15,A18,14,D17,0 H,17,B20,16,A19,15,D18,0 O,15,B21,14,A20,13,D19,0 O,12,B22,1,A21,8,D20,0 Variables: B1=1.09732426 B2=1.11319859 B3=1.51932418 B4=1.07802147 B5=1.38726682 B6=1.07599333 B7=1.51871621 B8=1.07778981 B9=1.38660925 B10=1.07601978 B11=3.10232204 B12=1.50204546 B13=1.33321555 B14=1.50174464 B15=1.491144 B16=1.37460588 B17=1.0928715 B18=1.09289053 B19=1.09323897 B20=1.09293201 B21=1.21307878 B22=1.21318701 A1=105.27228162 A2=109.69863285 A3=122.40417059 A4=107.91948866 A5=126.64895672 A6=99.8201048 A7=122.4486264 A8=107.99084558 A9=126.66489311 A10=62.91781758 A11=92.41766095 A12=121.99965722 A13=122.00999638 A14=116.57768164 A15=121.28366446 A16=114.74847947 A17=123.24726326 A18=114.67165014 A19=121.3426278 A20=120.72862831 A21=116.83125434 D1=-125.63327863 D2=72.96773552 D3=-90.38980687 D4=168.95100491 D5=24.80801084 D6=171.18306974 D7=-24.74990593 D8=-169.06572441 D9=-126.7241134 D10=-173.89300939 D11=-54.29662918 D12=-0.03358805 D13=-3.256993 D14=3.11649522 D15=125.79851113 D16=-179.90992292 D17=-158.36212449 D18=-160.78391981 D19=177.86973142 D20=-47.46338772 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C11H10O2|ESC14|14-Nov-201 6|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-0.1072329056,0.0329130417, -0.4480110236|H,0.1135422532,0.0465359342,0.6267881525|H,0.8856957971, 0.0290583067,-0.9512891073|C,-0.9381141425,-1.1377451313,-0.9455467387 |H,-0.732724687,-2.1559197558,-0.6569884155|C,-1.6650802896,-0.7079766 453,-2.0461504409|H,-2.2211202736,-1.3256051835,-2.7296094088|C,-0.943 8137191,1.1862825594,-0.9737202941|H,-0.750760352,2.2113777096,-0.7025 354678|C,-1.669832979,0.7274281788,-2.0623129138|H,-2.2306275347,1.325 7873948,-2.7589435844|C,-1.9259239349,1.5027754891,1.5906820337|C,-1.3 682787342,0.7228217241,2.7469019583|C,-1.3572137293,-0.6102826617,2.76 00912488|C,-1.9021467344,-1.4221743622,1.6203031759|C,-2.5275629496,-0 .6630415733,0.4995523638|C,-2.5405218307,0.7114554256,0.488089652|H,-0 .9793788808,1.3334421681,3.5656007353|H,-0.9581497204,-1.197984252,3.5 906118555|H,-3.2245830371,-1.2428169606,-0.1113444735|H,-3.2420685331, 1.2681557404,-0.1383425954|O,-1.8455672755,-2.6337791737,1.6396082004| O,-1.8862936229,2.7153022066,1.5851031888||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0461244|RMSD=5.864e-009|RMSF=3.857e-003|Dipole=0.3658921, -0.0091068,-0.4749646|PG=C01 [X(C11H10O2)]||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 16:02:43 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0907442235,0.0497074397,-0.3989750394 H,0,0.1300309353,0.0633303323,0.6758241367 H,0,0.9021844792,0.0458527048,-0.9022531231 C,0,-0.9216254604,-1.1209507333,-0.8965107545 H,0,-0.7162360049,-2.1391253578,-0.6079524313 C,0,-1.6485916075,-0.6911822472,-1.9971144568 H,0,-2.2046315915,-1.3088107855,-2.6805734246 C,0,-0.9273250369,1.2030769574,-0.92468431 H,0,-0.7342716698,2.2281721076,-0.6534994837 C,0,-1.6533442969,0.7442225769,-2.0132769297 H,0,-2.2141388526,1.3425817928,-2.7099076003 C,0,-1.9094352527,1.5195698871,1.6397180178 C,0,-1.3517900521,0.7396161222,2.7959379424 C,0,-1.3407250472,-0.5934882636,2.8091272329 C,0,-1.8856580522,-1.4053799642,1.6693391601 C,0,-2.5110742674,-0.6462471752,0.5485883479 C,0,-2.5240331486,0.7282498236,0.5371256361 H,0,-0.9628901987,1.3502365661,3.6146367194 H,0,-0.9416610382,-1.181189854,3.6396478396 H,0,-3.2080943549,-1.2260225625,-0.0623084893 H,0,-3.225579851,1.2849501384,-0.0893066113 O,0,-1.8290785934,-2.6169847756,1.6886441845 O,0,-1.8698049408,2.7320966047,1.6341391729 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0973 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1132 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5193 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5187 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.6731 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.078 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3873 calculate D2E/DX2 analytically ! ! R8 R(4,16) 2.2 frozen, calculate D2E/DX2 analyt! ! R9 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.4355 calculate D2E/DX2 analytically ! ! R11 R(7,20) 2.8052 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0778 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3866 calculate D2E/DX2 analytically ! ! R14 R(8,17) 2.2163 frozen, calculate D2E/DX2 analyt! ! R15 R(10,11) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,21) 2.8096 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.502 calculate D2E/DX2 analytically ! ! R18 R(12,17) 1.4898 calculate D2E/DX2 analytically ! ! R19 R(12,23) 1.2132 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.3332 calculate D2E/DX2 analytically ! ! R21 R(13,18) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5017 calculate D2E/DX2 analytically ! ! R23 R(14,19) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.4911 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.2131 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.3746 calculate D2E/DX2 analytically ! ! R27 R(16,20) 1.0932 calculate D2E/DX2 analytically ! ! R28 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.2723 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 116.1258 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 116.1324 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.6986 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 109.7226 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.8201 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 131.9075 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 122.4042 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 107.9195 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 127.2144 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 126.649 calculate D2E/DX2 analytically ! ! A12 A(4,6,10) 108.6896 calculate D2E/DX2 analytically ! ! A13 A(7,6,10) 124.4096 calculate D2E/DX2 analytically ! ! A14 A(6,7,20) 64.8528 calculate D2E/DX2 analytically ! ! A15 A(1,8,9) 122.4486 calculate D2E/DX2 analytically ! ! A16 A(1,8,10) 107.9908 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 127.3051 calculate D2E/DX2 analytically ! ! A18 A(6,10,8) 108.6824 calculate D2E/DX2 analytically ! ! A19 A(6,10,11) 124.4066 calculate D2E/DX2 analytically ! ! A20 A(8,10,11) 126.6649 calculate D2E/DX2 analytically ! ! A21 A(10,11,21) 64.6815 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 116.5535 calculate D2E/DX2 analytically ! ! A23 A(13,12,23) 120.6899 calculate D2E/DX2 analytically ! ! A24 A(17,12,23) 122.7468 calculate D2E/DX2 analytically ! ! A25 A(12,13,14) 121.9997 calculate D2E/DX2 analytically ! ! A26 A(12,13,18) 114.7485 calculate D2E/DX2 analytically ! ! A27 A(14,13,18) 123.2518 calculate D2E/DX2 analytically ! ! A28 A(2,14,13) 75.5804 calculate D2E/DX2 analytically ! ! A29 A(2,14,15) 74.1442 calculate D2E/DX2 analytically ! ! A30 A(2,14,19) 122.5271 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 122.01 calculate D2E/DX2 analytically ! ! A32 A(13,14,19) 123.2473 calculate D2E/DX2 analytically ! ! A33 A(15,14,19) 114.7426 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 116.5777 calculate D2E/DX2 analytically ! ! A35 A(14,15,22) 120.7286 calculate D2E/DX2 analytically ! ! A36 A(16,15,22) 122.6836 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 121.2837 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 114.6717 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 121.3065 calculate D2E/DX2 analytically ! ! A40 A(12,17,16) 121.4021 calculate D2E/DX2 analytically ! ! A41 A(12,17,21) 114.736 calculate D2E/DX2 analytically ! ! A42 A(16,17,21) 121.3426 calculate D2E/DX2 analytically ! ! A43 A(7,20,16) 108.0074 calculate D2E/DX2 analytically ! ! A44 A(11,21,17) 108.2992 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,14) -160.0307 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -38.4908 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,14) 78.3946 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -46.1898 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 150.4527 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 72.9677 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -90.3898 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,5) -171.8344 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,6) 24.808 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 45.5429 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -150.39 calculate D2E/DX2 analytically ! ! D12 D(3,1,8,9) -73.6374 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,10) 90.4296 calculate D2E/DX2 analytically ! ! D14 D(4,1,8,9) 171.1831 calculate D2E/DX2 analytically ! ! D15 D(4,1,8,10) -24.7499 calculate D2E/DX2 analytically ! ! D16 D(1,2,14,13) -103.4281 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,15) 26.5119 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,19) 136.0792 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 168.951 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -16.6437 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) 6.6267 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -178.968 calculate D2E/DX2 analytically ! ! D23 D(4,6,7,20) 66.4443 calculate D2E/DX2 analytically ! ! D24 D(10,6,7,20) -107.1287 calculate D2E/DX2 analytically ! ! D25 D(4,6,10,8) 0.1209 calculate D2E/DX2 analytically ! ! D26 D(4,6,10,11) -174.5021 calculate D2E/DX2 analytically ! ! D27 D(7,6,10,8) 174.6807 calculate D2E/DX2 analytically ! ! D28 D(7,6,10,11) 0.0577 calculate D2E/DX2 analytically ! ! D29 D(6,7,20,16) -5.1048 calculate D2E/DX2 analytically ! ! D30 D(1,8,10,6) 16.4653 calculate D2E/DX2 analytically ! ! D31 D(1,8,10,11) -169.0657 calculate D2E/DX2 analytically ! ! D32 D(9,8,10,6) 179.5334 calculate D2E/DX2 analytically ! ! D33 D(9,8,10,11) -5.9976 calculate D2E/DX2 analytically ! ! D34 D(6,10,11,21) 106.5008 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,21) -67.1455 calculate D2E/DX2 analytically ! ! D36 D(10,11,21,17) 5.2785 calculate D2E/DX2 analytically ! ! D37 D(17,12,13,14) 3.4234 calculate D2E/DX2 analytically ! ! D38 D(17,12,13,18) -176.4815 calculate D2E/DX2 analytically ! ! D39 D(23,12,13,14) -177.6914 calculate D2E/DX2 analytically ! ! D40 D(23,12,13,18) 2.4038 calculate D2E/DX2 analytically ! ! D41 D(13,12,17,16) -3.5167 calculate D2E/DX2 analytically ! ! D42 D(13,12,17,21) 158.7007 calculate D2E/DX2 analytically ! ! D43 D(23,12,17,16) 177.6231 calculate D2E/DX2 analytically ! ! D44 D(23,12,17,21) -20.1595 calculate D2E/DX2 analytically ! ! D45 D(12,13,14,2) 60.401 calculate D2E/DX2 analytically ! ! D46 D(12,13,14,15) -0.0336 calculate D2E/DX2 analytically ! ! D47 D(12,13,14,19) -179.9099 calculate D2E/DX2 analytically ! ! D48 D(18,13,14,2) -119.7023 calculate D2E/DX2 analytically ! ! D49 D(18,13,14,15) 179.8631 calculate D2E/DX2 analytically ! ! D50 D(18,13,14,19) -0.0132 calculate D2E/DX2 analytically ! ! D51 D(2,14,15,16) -64.3863 calculate D2E/DX2 analytically ! ! D52 D(2,14,15,22) 116.7405 calculate D2E/DX2 analytically ! ! D53 D(13,14,15,16) -3.257 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,22) 177.8697 calculate D2E/DX2 analytically ! ! D55 D(19,14,15,16) 176.6291 calculate D2E/DX2 analytically ! ! D56 D(19,14,15,22) -2.2441 calculate D2E/DX2 analytically ! ! D57 D(14,15,16,17) 3.1165 calculate D2E/DX2 analytically ! ! D58 D(14,15,16,20) -158.3621 calculate D2E/DX2 analytically ! ! D59 D(22,15,16,17) -178.0342 calculate D2E/DX2 analytically ! ! D60 D(22,15,16,20) 20.4871 calculate D2E/DX2 analytically ! ! D61 D(15,16,17,12) 0.264 calculate D2E/DX2 analytically ! ! D62 D(15,16,17,21) -160.7839 calculate D2E/DX2 analytically ! ! D63 D(20,16,17,12) 160.5179 calculate D2E/DX2 analytically ! ! D64 D(20,16,17,21) -0.53 calculate D2E/DX2 analytically ! ! D65 D(15,16,20,7) -118.128 calculate D2E/DX2 analytically ! ! D66 D(17,16,20,7) 80.3981 calculate D2E/DX2 analytically ! ! D67 D(12,17,21,11) 117.5999 calculate D2E/DX2 analytically ! ! D68 D(16,17,21,11) -80.1711 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090744 0.049707 -0.398975 2 1 0 0.130031 0.063330 0.675824 3 1 0 0.902184 0.045853 -0.902253 4 6 0 -0.921625 -1.120951 -0.896511 5 1 0 -0.716236 -2.139125 -0.607952 6 6 0 -1.648592 -0.691182 -1.997114 7 1 0 -2.204632 -1.308811 -2.680573 8 6 0 -0.927325 1.203077 -0.924684 9 1 0 -0.734272 2.228172 -0.653499 10 6 0 -1.653344 0.744223 -2.013277 11 1 0 -2.214139 1.342582 -2.709908 12 6 0 -1.909435 1.519570 1.639718 13 6 0 -1.351790 0.739616 2.795938 14 6 0 -1.340725 -0.593488 2.809127 15 6 0 -1.885658 -1.405380 1.669339 16 6 0 -2.511074 -0.646247 0.548588 17 6 0 -2.524033 0.728250 0.537126 18 1 0 -0.962890 1.350237 3.614637 19 1 0 -0.941661 -1.181190 3.639648 20 1 0 -3.208094 -1.226023 -0.062308 21 1 0 -3.225580 1.284950 -0.089307 22 8 0 -1.829079 -2.616985 1.688644 23 8 0 -1.869805 2.732097 1.634139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097324 0.000000 3 H 1.113199 1.756945 0.000000 4 C 1.519324 2.231757 2.165120 0.000000 5 H 2.286023 2.686087 2.734964 1.078021 0.000000 6 C 2.351564 3.298089 2.872003 1.387267 2.212600 7 H 3.394081 4.312635 3.827511 2.205510 2.683375 8 C 1.518716 2.231289 2.164896 2.324205 3.363806 9 H 2.285742 2.683405 2.739048 3.363150 4.367572 10 C 2.351604 3.297773 2.872772 2.293785 3.341677 11 H 3.394221 4.312168 3.828915 3.320842 4.334076 12 C 3.102322 2.684986 4.066776 3.792173 4.456658 13 C 3.503381 2.673582 4.386152 4.157034 4.503060 14 C 3.502581 2.673110 4.383349 3.766379 3.802028 15 C 3.101116 2.684620 4.060939 2.755693 2.663079 16 C 2.690767 2.737723 3.772834 2.200001 2.605325 17 C 2.693993 2.739601 3.778418 2.835942 3.577873 18 H 4.308259 3.389281 5.057886 5.143824 5.483315 19 H 4.306930 3.388452 5.053144 4.536603 4.360111 20 H 3.385071 3.653813 4.383784 2.436160 2.709399 21 H 3.383624 3.652109 4.385736 3.427556 4.276692 22 O 3.806732 3.471023 4.611209 3.121637 2.596368 23 O 3.807075 3.469874 4.618779 4.706294 5.485116 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 C 2.293153 3.320277 0.000000 9 H 3.341244 4.333732 1.077790 0.000000 10 C 1.435504 2.228037 1.386609 2.212644 0.000000 11 H 2.228029 2.651572 2.205079 2.683858 1.076020 12 C 4.264037 5.172214 2.764212 2.672447 3.743143 13 C 5.010851 5.908940 3.773327 3.807328 4.818662 14 C 4.817083 5.603109 4.164120 4.507697 5.014258 15 C 3.742881 4.362661 3.801501 4.463628 4.270412 16 C 2.688215 3.310647 2.845838 3.586688 3.038464 17 C 3.033737 3.821678 2.216264 2.621183 2.694978 18 H 6.010768 6.945655 4.541845 4.363488 5.702402 19 H 5.702013 6.446439 5.149569 5.486153 6.014089 20 H 2.541963 2.805192 3.441820 4.289611 3.178898 21 H 3.167289 3.805863 2.446740 2.722976 2.542828 22 O 4.162464 4.576289 4.715455 5.491792 5.003281 23 O 4.995375 5.920962 3.126299 2.603203 4.159584 11 12 13 14 15 11 H 0.000000 12 C 4.363876 0.000000 13 C 5.605493 1.502045 0.000000 14 C 5.913625 2.481122 1.333216 0.000000 15 C 5.180444 2.925196 2.480977 1.501745 0.000000 16 C 3.829022 2.498659 2.883598 2.546083 1.491144 17 C 3.319136 1.489842 2.544900 2.882568 2.498361 18 H 6.447134 2.196571 1.092871 2.137679 3.497014 19 H 6.950214 3.497200 2.137650 1.092891 2.196249 20 H 3.820400 3.481621 3.934358 3.483147 2.186232 21 H 2.809606 2.185591 3.483262 3.934733 3.482255 22 O 5.930742 4.137624 3.566605 2.364003 1.213079 23 O 4.573845 1.213187 2.363915 3.566516 4.137657 16 17 18 19 20 16 C 0.000000 17 C 1.374606 0.000000 18 H 3.972842 3.506438 0.000000 19 H 3.507687 3.971839 2.531639 0.000000 20 H 1.093239 2.155561 5.019759 4.340877 0.000000 21 H 2.155679 1.092932 4.340878 5.020282 2.511179 22 O 2.376689 3.605489 4.494282 2.579812 2.627222 23 O 3.605947 2.376311 2.579613 4.494144 4.509508 21 22 23 21 H 0.000000 22 O 4.509592 0.000000 23 O 2.627285 5.349514 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.047534 0.005076 1.390119 2 1 0 0.006876 -0.000913 1.693935 3 1 0 -1.626580 0.013309 2.340829 4 6 0 -1.484773 1.166865 0.514098 5 1 0 -1.218202 2.188106 0.733498 6 6 0 -2.523281 0.725665 -0.292967 7 1 0 -3.164487 1.335398 -0.905210 8 6 0 -1.500727 -1.157264 0.524047 9 1 0 -1.240237 -2.179394 0.745468 10 6 0 -2.531803 -0.709805 -0.287954 11 1 0 -3.179654 -1.316117 -0.896636 12 6 0 1.133896 -1.466477 -0.253139 13 6 0 2.239268 -0.676022 0.386764 14 6 0 2.244849 0.657180 0.388597 15 6 0 1.146863 1.458688 -0.249562 16 6 0 0.082022 0.688761 -0.954429 17 6 0 0.078517 -0.685837 -0.957698 18 1 0 3.028275 -1.279201 0.842845 19 1 0 3.038824 1.252413 0.846541 20 1 0 -0.475679 1.260027 -1.701286 21 1 0 -0.488603 -1.251118 -1.701561 22 8 0 1.155610 2.670761 -0.200946 23 8 0 1.131349 -2.678697 -0.204765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359760 0.9408871 0.6123345 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4521446312 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_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=915788. 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) = 0.461243937633E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.83D-01 Max=4.24D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.95D-02 Max=5.37D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.15D-02 Max=1.43D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.58D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=5.37D-04 Max=5.74D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=9.05D-05 Max=9.73D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.80D-05 Max=1.80D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 70 RMS=2.16D-06 Max=3.08D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 35 RMS=3.06D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=6.89D-08 Max=8.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.81D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 103.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18270 -1.18122 -1.14553 -1.08015 -0.98254 Alpha occ. eigenvalues -- -0.92840 -0.92256 -0.89178 -0.80822 -0.78572 Alpha occ. eigenvalues -- -0.73348 -0.69893 -0.65784 -0.63468 -0.62706 Alpha occ. eigenvalues -- -0.62016 -0.60275 -0.56339 -0.54967 -0.54376 Alpha occ. eigenvalues -- -0.53007 -0.51169 -0.51022 -0.50258 -0.50061 Alpha occ. eigenvalues -- -0.48552 -0.47743 -0.44017 -0.42220 -0.39782 Alpha occ. eigenvalues -- -0.37873 -0.36736 -0.34855 Alpha virt. eigenvalues -- -0.06385 -0.00755 -0.00410 0.02058 0.04811 Alpha virt. eigenvalues -- 0.06826 0.08726 0.10471 0.11489 0.11739 Alpha virt. eigenvalues -- 0.13283 0.13484 0.13943 0.15382 0.15784 Alpha virt. eigenvalues -- 0.17067 0.17547 0.18596 0.18915 0.19039 Alpha virt. eigenvalues -- 0.19163 0.19766 0.20364 0.20408 0.20618 Alpha virt. eigenvalues -- 0.20730 0.21418 0.21643 0.21718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.311591 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.839758 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.822687 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.084634 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.842866 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169179 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844284 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.081837 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842972 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.171565 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843993 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.479872 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.239831 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.241040 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.480670 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.251806 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.258876 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816389 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.816280 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.817871 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.817296 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.461968 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.462735 Mulliken charges: 1 1 C -0.311591 2 H 0.160242 3 H 0.177313 4 C -0.084634 5 H 0.157134 6 C -0.169179 7 H 0.155716 8 C -0.081837 9 H 0.157028 10 C -0.171565 11 H 0.156007 12 C 0.520128 13 C -0.239831 14 C -0.241040 15 C 0.519330 16 C -0.251806 17 C -0.258876 18 H 0.183611 19 H 0.183720 20 H 0.182129 21 H 0.182704 22 O -0.461968 23 O -0.462735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025965 4 C 0.072500 6 C -0.013463 8 C 0.075192 10 C -0.015558 12 C 0.520128 13 C -0.056220 14 C -0.057321 15 C 0.519330 16 C -0.069677 17 C -0.076172 22 O -0.461968 23 O -0.462735 APT charges: 1 1 C -0.374255 2 H 0.153260 3 H 0.194183 4 C -0.224717 5 H 0.161093 6 C -0.191436 7 H 0.199250 8 C -0.209274 9 H 0.158857 10 C -0.196705 11 H 0.199068 12 C 1.233638 13 C -0.427267 14 C -0.429999 15 C 1.224580 16 C -0.307338 17 C -0.336979 18 H 0.207098 19 H 0.207388 20 H 0.142104 21 H 0.143996 22 O -0.762224 23 O -0.764345 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026812 4 C -0.063623 6 C 0.007814 8 C -0.050417 10 C 0.002363 12 C 1.233638 13 C -0.220169 14 C -0.222611 15 C 1.224580 16 C -0.165234 17 C -0.192982 22 O -0.762224 23 O -0.764345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2761 Y= 0.0231 Z= 0.8331 Tot= 1.5241 N-N= 4.344521446312D+02 E-N=-7.833669244086D+02 KE=-4.141816427620D+01 Exact polarizability: 108.703 -0.117 146.130 11.635 0.020 56.697 Approx polarizability: 77.325 0.025 131.043 13.536 -0.061 42.533 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 --- -521.2473 -45.6056 -44.8584 -10.3426 -0.0307 0.0243 Low frequencies --- 0.0893 57.8457 64.0207 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 54.8373830 18.6698019 89.7308117 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 -- -521.2473 57.5143 63.0326 Red. masses -- 9.4687 6.4724 3.9757 Frc consts -- 1.5157 0.0126 0.0093 IR Inten -- 103.8516 12.6321 0.2594 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.02 -0.01 0.04 0.00 0.23 0.00 2 1 -0.01 0.00 0.22 0.02 -0.01 0.04 0.00 0.35 0.00 3 1 -0.16 0.01 -0.14 0.02 -0.01 0.04 0.00 0.33 0.00 4 6 0.34 -0.06 -0.25 0.02 0.00 0.05 -0.09 0.08 -0.16 5 1 0.08 -0.01 -0.12 0.02 0.00 0.05 -0.16 0.13 -0.30 6 6 -0.03 -0.10 -0.05 0.01 0.00 0.06 -0.05 -0.11 -0.10 7 1 -0.07 0.03 0.11 0.00 0.01 0.07 -0.10 -0.25 -0.19 8 6 0.33 0.05 -0.24 0.01 0.00 0.04 0.09 0.08 0.17 9 1 0.09 0.01 -0.12 0.01 0.00 0.04 0.17 0.13 0.31 10 6 -0.03 0.10 -0.05 0.00 0.00 0.06 0.05 -0.11 0.10 11 1 -0.07 -0.02 0.11 -0.01 0.01 0.06 0.10 -0.25 0.19 12 6 -0.05 0.00 0.02 0.00 0.00 -0.04 -0.01 -0.02 -0.05 13 6 -0.02 0.00 -0.02 -0.17 0.00 0.25 -0.01 -0.06 -0.01 14 6 -0.02 0.00 -0.02 -0.17 0.00 0.25 0.01 -0.06 0.02 15 6 -0.05 0.00 0.02 0.00 0.00 -0.04 0.01 -0.02 0.05 16 6 -0.29 0.10 0.31 -0.02 0.00 0.00 0.02 0.02 0.00 17 6 -0.29 -0.09 0.31 -0.02 0.00 0.00 -0.02 0.02 0.00 18 1 -0.01 0.00 -0.05 -0.28 0.00 0.45 -0.02 -0.08 -0.03 19 1 -0.01 0.00 -0.05 -0.28 0.00 0.45 0.01 -0.08 0.04 20 1 0.12 -0.05 -0.11 -0.04 0.00 0.01 0.06 0.03 -0.02 21 1 0.12 0.05 -0.11 -0.04 0.00 0.01 -0.06 0.04 0.02 22 8 0.02 0.01 -0.01 0.14 0.01 -0.30 0.00 -0.03 0.15 23 8 0.02 -0.01 -0.01 0.14 -0.01 -0.29 0.00 -0.03 -0.15 4 5 6 A A A Frequencies -- 113.9174 144.9885 199.4518 Red. masses -- 7.7923 6.4866 4.6493 Frc consts -- 0.0596 0.0803 0.1090 IR Inten -- 0.1142 0.5560 6.7325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 0.24 0.00 -0.03 0.00 -0.09 0.00 2 1 0.00 0.01 0.00 0.24 0.00 -0.05 0.00 -0.29 0.00 3 1 0.00 0.12 0.00 0.28 0.00 -0.01 0.01 0.21 0.00 4 6 0.08 0.13 0.01 0.20 0.00 0.00 0.26 -0.11 -0.18 5 1 0.18 0.11 0.00 0.19 0.01 -0.01 0.29 -0.11 -0.19 6 6 0.05 0.22 0.00 0.16 0.00 0.04 0.15 -0.03 -0.11 7 1 0.11 0.27 0.00 0.13 0.01 0.07 0.28 0.01 -0.20 8 6 -0.09 0.13 -0.01 0.20 0.00 -0.01 -0.26 -0.10 0.19 9 1 -0.19 0.11 0.00 0.19 0.00 -0.01 -0.30 -0.10 0.19 10 6 -0.06 0.22 0.00 0.16 0.00 0.04 -0.15 -0.03 0.11 11 1 -0.11 0.28 -0.01 0.14 0.00 0.07 -0.28 0.01 0.20 12 6 0.11 -0.10 0.02 -0.10 -0.01 -0.03 -0.02 0.05 -0.03 13 6 0.04 0.00 0.03 -0.17 0.00 0.09 -0.02 0.04 0.00 14 6 -0.03 0.00 -0.03 -0.17 0.00 0.08 0.01 0.04 0.00 15 6 -0.11 -0.09 -0.02 -0.10 0.00 -0.03 0.02 0.05 0.02 16 6 0.00 -0.19 -0.07 0.02 0.00 -0.20 -0.02 0.04 0.02 17 6 0.00 -0.19 0.07 0.02 0.00 -0.20 0.02 0.04 -0.03 18 1 0.07 0.07 0.06 -0.23 0.00 0.19 -0.03 0.03 0.00 19 1 -0.06 0.07 -0.06 -0.23 0.00 0.19 0.02 0.03 0.00 20 1 -0.01 -0.26 -0.11 0.04 0.00 -0.21 0.10 0.03 -0.08 21 1 0.00 -0.26 0.12 0.05 -0.01 -0.21 -0.09 0.03 0.07 22 8 -0.31 -0.10 0.12 -0.20 0.00 0.09 -0.01 0.04 0.04 23 8 0.32 -0.10 -0.12 -0.19 0.00 0.09 0.01 0.04 -0.04 7 8 9 A A A Frequencies -- 238.1858 251.4447 395.9011 Red. masses -- 3.6645 3.6732 10.7957 Frc consts -- 0.1225 0.1368 0.9970 IR Inten -- 1.2482 0.0054 42.4417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.19 0.00 -0.03 0.00 0.04 0.00 -0.05 2 1 -0.15 0.00 0.29 0.00 -0.01 0.00 0.04 0.00 -0.05 3 1 -0.25 0.00 0.11 0.00 -0.06 0.00 0.05 0.00 -0.04 4 6 0.01 0.00 0.12 -0.02 -0.03 0.02 0.01 0.00 -0.04 5 1 -0.03 0.00 0.19 0.00 -0.03 0.02 0.03 0.00 -0.07 6 6 0.21 0.00 -0.13 -0.01 -0.02 0.01 -0.03 0.00 0.01 7 1 0.38 0.00 -0.31 -0.02 -0.02 0.02 -0.06 0.00 0.05 8 6 0.00 0.00 0.12 0.02 -0.03 -0.02 0.01 0.00 -0.04 9 1 -0.04 0.00 0.19 0.00 -0.03 -0.02 0.03 0.00 -0.07 10 6 0.21 0.00 -0.13 0.01 -0.02 -0.01 -0.03 0.00 0.01 11 1 0.38 0.00 -0.31 0.01 -0.02 -0.02 -0.06 0.00 0.05 12 6 -0.04 -0.01 0.00 -0.08 0.02 0.12 0.12 0.01 0.13 13 6 -0.02 0.00 -0.06 -0.15 0.01 0.24 0.21 -0.02 0.10 14 6 -0.02 0.00 -0.06 0.15 0.01 -0.24 0.21 0.02 0.10 15 6 -0.04 0.01 0.00 0.08 0.02 -0.12 0.12 -0.01 0.13 16 6 -0.05 0.00 0.05 0.03 0.02 -0.04 0.16 -0.03 0.16 17 6 -0.05 0.00 0.05 -0.03 0.02 0.05 0.16 0.03 0.16 18 1 0.01 0.01 -0.11 -0.31 0.01 0.53 0.25 0.00 0.03 19 1 0.02 -0.01 -0.11 0.32 0.01 -0.53 0.25 0.00 0.03 20 1 -0.04 -0.01 0.03 0.01 0.00 -0.04 0.17 0.00 0.16 21 1 -0.04 0.01 0.03 -0.01 0.00 0.04 0.17 0.00 0.16 22 8 -0.04 0.02 -0.06 -0.01 0.01 0.09 -0.40 0.01 -0.26 23 8 -0.04 -0.01 -0.06 0.01 0.01 -0.09 -0.40 -0.01 -0.26 10 11 12 A A A Frequencies -- 419.7567 445.2554 449.5856 Red. masses -- 6.9445 2.4418 4.2683 Frc consts -- 0.7209 0.2852 0.5083 IR Inten -- 0.5828 1.3530 4.2756 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.10 0.19 0.00 -0.11 0.02 0.05 -0.01 2 1 0.22 0.00 -0.36 0.30 0.00 -0.47 0.02 -0.02 -0.04 3 1 0.43 -0.01 0.07 0.61 -0.01 0.14 0.05 0.16 0.01 4 6 -0.05 0.01 0.01 -0.07 0.01 0.04 0.04 0.03 -0.06 5 1 -0.12 0.02 0.06 -0.17 0.02 0.12 -0.03 0.04 -0.02 6 6 0.00 0.00 -0.04 0.04 0.00 -0.08 -0.06 0.02 0.05 7 1 0.00 0.00 -0.04 0.09 0.00 -0.14 -0.19 0.02 0.19 8 6 -0.05 -0.01 0.01 -0.07 -0.01 0.04 -0.06 0.03 0.07 9 1 -0.12 -0.02 0.06 -0.17 -0.02 0.12 0.00 0.04 0.05 10 6 0.00 0.00 -0.03 0.03 0.00 -0.07 0.06 0.02 -0.07 11 1 0.00 0.00 -0.03 0.08 0.00 -0.12 0.20 0.02 -0.21 12 6 -0.04 -0.28 0.07 -0.04 0.07 0.05 -0.01 -0.03 -0.12 13 6 -0.13 -0.01 -0.09 0.03 0.01 0.02 -0.09 -0.04 0.07 14 6 -0.14 0.01 -0.08 0.02 0.00 0.02 0.09 -0.04 -0.07 15 6 -0.04 0.28 0.06 -0.04 -0.07 0.04 0.00 -0.03 0.13 16 6 0.11 0.01 0.12 -0.08 0.00 0.04 -0.15 0.02 0.25 17 6 0.10 -0.01 0.13 -0.10 0.00 0.06 0.14 0.02 -0.24 18 1 0.02 0.13 -0.14 0.05 -0.03 -0.07 -0.21 -0.10 0.21 19 1 0.01 -0.13 -0.13 0.03 0.04 -0.05 0.22 -0.10 -0.22 20 1 0.07 -0.13 0.03 -0.06 0.03 0.05 -0.15 0.15 0.33 21 1 0.06 0.12 0.04 -0.08 -0.04 0.08 0.16 0.15 -0.33 22 8 0.02 0.29 -0.01 0.02 -0.07 -0.01 -0.08 -0.03 -0.09 23 8 0.02 -0.29 -0.01 0.01 0.07 -0.02 0.08 -0.02 0.08 13 14 15 A A A Frequencies -- 467.0337 500.3020 561.5414 Red. masses -- 4.9399 2.3344 2.6871 Frc consts -- 0.6348 0.3443 0.4992 IR Inten -- 2.3064 0.3420 0.7062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 2 1 0.00 0.05 0.01 0.00 -0.10 0.00 -0.06 0.00 0.12 3 1 -0.01 -0.13 0.00 0.00 0.21 0.00 -0.15 0.00 -0.08 4 6 -0.05 0.00 0.05 0.08 -0.02 -0.08 0.03 0.01 -0.02 5 1 -0.02 -0.01 0.03 0.13 -0.02 -0.15 0.06 0.01 -0.05 6 6 0.05 -0.01 -0.06 -0.11 -0.01 0.14 0.01 0.01 0.03 7 1 0.15 -0.03 -0.18 -0.37 0.02 0.45 -0.03 -0.01 0.06 8 6 0.06 -0.01 -0.05 -0.08 -0.02 0.08 0.02 -0.02 -0.02 9 1 0.03 -0.01 -0.04 -0.13 -0.02 0.15 0.06 -0.01 -0.05 10 6 -0.05 -0.01 0.06 0.11 -0.01 -0.14 0.01 -0.01 0.03 11 1 -0.15 -0.02 0.19 0.37 0.01 -0.44 -0.03 0.01 0.05 12 6 -0.20 0.01 -0.08 -0.05 0.01 0.03 -0.14 0.03 0.20 13 6 -0.15 0.00 -0.10 -0.01 0.02 -0.05 -0.02 0.00 0.00 14 6 0.15 0.00 0.10 0.01 0.02 0.05 -0.01 0.00 0.00 15 6 0.20 0.01 0.08 0.05 0.01 -0.03 -0.14 -0.02 0.20 16 6 0.21 0.00 0.02 0.07 -0.01 -0.06 0.03 -0.01 -0.07 17 6 -0.22 0.01 -0.02 -0.07 -0.01 0.06 0.03 0.01 -0.07 18 1 -0.24 -0.20 -0.19 0.01 -0.02 -0.12 0.27 -0.01 -0.51 19 1 0.23 -0.20 0.19 -0.01 -0.02 0.12 0.27 0.01 -0.51 20 1 0.30 0.18 0.08 0.11 -0.02 -0.10 0.18 0.01 -0.16 21 1 -0.30 0.18 -0.07 -0.11 -0.02 0.10 0.18 -0.01 -0.17 22 8 -0.15 0.02 -0.09 -0.01 0.01 0.01 0.05 -0.02 -0.06 23 8 0.15 0.02 0.09 0.01 0.01 -0.01 0.05 0.02 -0.06 16 17 18 A A A Frequencies -- 590.3555 717.3151 730.8228 Red. masses -- 7.0873 4.3804 4.4436 Frc consts -- 1.4553 1.3280 1.3983 IR Inten -- 0.1289 1.2938 0.0429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.09 0.00 0.29 0.00 0.00 -0.01 2 1 0.00 0.04 0.00 0.17 0.00 0.06 0.00 0.05 0.00 3 1 0.00 -0.01 0.00 0.37 0.00 0.43 -0.01 -0.02 -0.01 4 6 -0.02 0.01 0.01 -0.01 -0.27 0.00 0.00 0.01 0.00 5 1 0.01 0.01 -0.03 -0.04 -0.24 -0.11 -0.01 0.01 0.04 6 6 -0.01 0.01 -0.01 -0.12 -0.05 -0.08 0.00 0.00 -0.01 7 1 0.00 0.00 -0.02 0.06 0.16 -0.07 0.03 -0.01 -0.06 8 6 0.02 0.01 -0.01 -0.01 0.28 -0.01 0.00 -0.01 0.00 9 1 -0.01 0.01 0.03 -0.02 0.24 -0.12 0.01 -0.01 -0.03 10 6 0.00 0.01 0.00 -0.13 0.04 -0.09 0.00 0.00 0.02 11 1 0.00 0.00 0.01 0.06 -0.16 -0.07 -0.03 0.00 0.06 12 6 0.02 -0.01 -0.08 0.00 -0.01 0.02 -0.16 -0.08 0.23 13 6 -0.13 0.30 -0.04 0.01 0.00 0.01 -0.05 0.12 -0.10 14 6 0.13 0.30 0.04 0.01 0.00 0.02 0.05 0.11 0.10 15 6 -0.02 -0.01 0.08 0.01 0.00 0.00 0.16 -0.08 -0.23 16 6 0.07 -0.31 0.14 0.03 0.01 -0.06 -0.13 0.08 0.06 17 6 -0.08 -0.30 -0.14 0.03 -0.01 -0.06 0.13 0.08 -0.06 18 1 -0.15 0.31 0.04 0.06 0.00 -0.08 0.15 0.12 -0.42 19 1 0.15 0.31 -0.03 0.05 0.00 -0.05 -0.15 0.12 0.43 20 1 0.05 -0.29 0.16 0.16 -0.01 -0.17 -0.27 0.11 0.19 21 1 -0.05 -0.29 -0.15 0.18 0.01 -0.18 0.28 0.11 -0.20 22 8 0.16 -0.01 0.07 0.00 0.01 0.00 -0.03 -0.11 0.05 23 8 -0.16 -0.01 -0.07 0.00 -0.01 -0.01 0.03 -0.11 -0.05 19 20 21 A A A Frequencies -- 748.6789 763.9073 829.7075 Red. masses -- 6.2159 5.3835 1.1450 Frc consts -- 2.0528 1.8510 0.4644 IR Inten -- 0.2368 3.4702 137.2011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.00 -0.03 0.00 0.05 0.00 -0.02 2 1 0.00 -0.11 0.00 0.00 -0.05 0.00 -0.04 0.01 0.24 3 1 0.00 0.15 0.00 0.00 0.02 0.00 -0.21 -0.01 -0.14 4 6 0.13 0.16 0.14 -0.01 -0.02 -0.02 0.00 -0.02 0.02 5 1 -0.17 0.26 0.02 -0.02 -0.03 0.04 -0.31 0.00 0.30 6 6 0.22 -0.26 0.20 -0.02 0.02 -0.01 0.02 -0.02 -0.05 7 1 0.26 -0.14 0.24 -0.05 0.02 0.02 -0.29 0.06 0.36 8 6 -0.13 0.16 -0.14 0.01 -0.01 0.02 0.00 0.02 0.02 9 1 0.18 0.26 -0.02 0.02 -0.02 -0.04 -0.34 0.00 0.33 10 6 -0.22 -0.26 -0.19 0.02 0.02 0.01 0.02 0.01 -0.06 11 1 -0.26 -0.14 -0.24 0.05 0.01 -0.02 -0.30 -0.06 0.36 12 6 0.00 -0.02 -0.02 0.10 -0.15 -0.16 0.00 0.00 0.00 13 6 -0.02 0.02 -0.01 -0.10 0.16 -0.02 0.01 0.00 0.00 14 6 0.02 0.02 0.01 0.10 0.16 0.02 0.01 0.00 0.00 15 6 -0.01 -0.02 0.02 -0.10 -0.15 0.16 0.00 0.00 0.00 16 6 -0.01 0.01 -0.02 -0.02 0.19 -0.16 0.01 0.01 -0.01 17 6 0.01 0.01 0.02 0.02 0.19 0.16 0.01 -0.01 -0.01 18 1 -0.02 0.03 0.01 -0.17 0.24 0.23 0.00 0.00 0.01 19 1 0.02 0.03 -0.01 0.18 0.24 -0.24 0.00 0.01 0.01 20 1 -0.01 0.01 -0.01 0.18 0.26 -0.24 0.02 0.01 -0.02 21 1 0.01 0.01 0.02 -0.19 0.25 0.25 0.03 0.00 -0.03 22 8 0.00 -0.02 0.00 0.02 -0.17 -0.04 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.02 -0.17 0.04 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 859.9996 874.0893 886.1042 Red. masses -- 1.3002 3.7812 1.1274 Frc consts -- 0.5666 1.7021 0.5216 IR Inten -- 25.3712 7.6619 22.8840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.09 0.00 0.01 0.00 0.02 0.00 2 1 0.01 0.00 -0.11 0.01 0.00 -0.28 0.00 0.18 0.01 3 1 0.10 0.00 0.07 0.18 -0.01 0.15 -0.02 -0.27 -0.01 4 6 -0.01 0.02 0.01 0.01 0.05 0.01 -0.02 -0.01 0.03 5 1 -0.05 0.03 0.04 -0.17 0.06 0.20 0.44 -0.03 -0.45 6 6 0.00 0.00 0.01 0.00 -0.02 0.03 -0.02 -0.01 0.04 7 1 0.00 -0.02 0.00 0.06 -0.05 -0.07 0.14 0.00 -0.12 8 6 -0.01 -0.02 0.01 0.01 -0.05 0.01 0.02 -0.01 -0.03 9 1 -0.06 -0.03 0.04 -0.18 -0.05 0.20 -0.44 -0.02 0.45 10 6 0.00 0.00 0.01 0.00 0.02 0.03 0.01 -0.01 -0.03 11 1 0.00 0.02 0.00 0.05 0.05 -0.07 -0.09 0.01 0.06 12 6 -0.03 0.01 0.05 0.01 -0.08 -0.03 0.01 -0.01 0.00 13 6 0.03 0.00 -0.08 0.17 -0.02 0.13 0.02 0.01 0.01 14 6 0.03 0.00 -0.08 0.17 0.02 0.13 -0.02 0.01 -0.01 15 6 -0.04 -0.01 0.05 0.01 0.08 -0.02 -0.01 -0.01 0.01 16 6 0.02 0.00 0.01 -0.17 0.05 -0.13 0.02 0.02 0.01 17 6 0.01 0.00 0.01 -0.17 -0.05 -0.12 -0.02 0.02 -0.01 18 1 -0.27 0.00 0.42 0.20 -0.11 -0.05 0.04 0.05 0.04 19 1 -0.26 0.00 0.42 0.21 0.10 -0.06 -0.04 0.05 -0.04 20 1 0.35 -0.07 -0.30 0.17 0.04 -0.38 -0.05 0.08 0.11 21 1 0.36 0.07 -0.31 0.17 -0.04 -0.37 0.04 0.08 -0.11 22 8 0.00 -0.02 -0.01 0.00 0.11 0.01 0.00 -0.01 0.00 23 8 0.00 0.02 -0.01 -0.01 -0.11 0.01 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 897.4194 917.7054 925.9762 Red. masses -- 1.4737 1.4785 2.2365 Frc consts -- 0.6993 0.7336 1.1298 IR Inten -- 11.2500 38.8539 19.4792 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.06 -0.01 0.00 0.03 0.00 -0.01 0.00 2 1 -0.05 -0.01 0.43 0.01 0.00 -0.03 0.00 -0.14 0.00 3 1 -0.39 0.02 -0.31 0.05 0.00 0.05 0.00 0.22 -0.01 4 6 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 5 1 -0.13 -0.02 0.10 0.29 -0.03 -0.26 -0.14 0.01 0.14 6 6 -0.04 0.00 0.03 0.04 0.02 -0.04 0.01 0.00 -0.02 7 1 0.27 0.00 -0.30 -0.20 0.04 0.24 -0.07 0.00 0.07 8 6 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 9 1 -0.08 0.02 0.04 0.27 0.03 -0.24 0.12 0.00 -0.13 10 6 -0.05 0.00 0.03 0.04 -0.02 -0.04 -0.02 0.00 0.02 11 1 0.29 -0.01 -0.32 -0.21 -0.04 0.25 0.08 0.00 -0.08 12 6 -0.02 -0.01 0.04 -0.04 -0.02 0.06 -0.01 -0.04 0.02 13 6 0.05 0.00 -0.02 0.07 -0.01 -0.02 0.13 0.03 0.08 14 6 0.05 0.00 -0.01 0.07 0.01 -0.02 -0.13 0.03 -0.08 15 6 -0.02 0.02 0.04 -0.04 0.02 0.06 0.01 -0.04 -0.02 16 6 -0.03 0.00 -0.03 -0.04 -0.01 -0.04 0.14 0.03 0.08 17 6 -0.02 0.00 -0.03 -0.04 0.01 -0.04 -0.14 0.03 -0.08 18 1 -0.09 -0.02 0.19 -0.10 -0.02 0.26 0.28 0.28 0.10 19 1 -0.08 0.01 0.20 -0.12 0.04 0.26 -0.27 0.29 -0.11 20 1 -0.11 0.06 0.08 -0.29 0.11 0.24 0.14 0.31 0.26 21 1 -0.12 -0.07 0.10 -0.29 -0.09 0.23 -0.13 0.32 -0.28 22 8 0.01 0.02 -0.01 0.01 0.03 -0.01 0.00 -0.05 0.00 23 8 0.01 -0.02 -0.01 0.01 -0.04 -0.01 0.00 -0.05 0.00 28 29 30 A A A Frequencies -- 960.3321 990.0453 1002.4132 Red. masses -- 1.4939 1.4222 1.4993 Frc consts -- 0.8117 0.8214 0.8876 IR Inten -- 0.8563 0.4922 34.1746 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 0.11 0.00 -0.01 2 1 0.00 -0.19 0.00 0.00 -0.09 0.01 -0.01 -0.05 0.30 3 1 0.00 0.30 0.00 -0.01 0.17 -0.01 -0.22 0.07 -0.18 4 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.08 0.02 0.06 5 1 -0.10 0.00 0.10 0.03 -0.01 -0.01 0.27 0.02 -0.38 6 6 -0.10 0.01 0.11 0.01 0.00 -0.01 0.02 0.01 -0.03 7 1 0.41 -0.04 -0.48 -0.03 0.00 0.02 -0.10 0.00 0.08 8 6 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.07 -0.02 0.05 9 1 0.10 0.00 -0.09 0.00 -0.01 -0.03 0.23 -0.03 -0.34 10 6 0.10 0.01 -0.11 -0.01 0.00 0.01 0.01 -0.01 -0.03 11 1 -0.41 -0.03 0.48 0.02 0.00 -0.02 -0.08 0.00 0.07 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.02 0.00 -0.05 13 6 0.00 0.00 0.00 0.06 0.00 -0.12 -0.01 0.00 0.04 14 6 0.00 0.00 0.00 -0.05 0.00 0.12 0.02 0.00 0.02 15 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 -0.04 16 6 0.01 0.00 0.00 0.01 0.00 -0.02 -0.03 0.00 0.02 17 6 -0.01 0.00 0.00 -0.02 0.00 0.02 -0.04 0.00 0.05 18 1 0.00 0.01 0.01 -0.32 -0.02 0.51 0.07 -0.05 -0.16 19 1 0.00 0.01 -0.01 0.32 -0.02 -0.51 0.02 0.03 -0.01 20 1 0.00 0.01 0.01 -0.23 0.02 0.18 0.15 -0.15 -0.23 21 1 0.00 0.01 -0.01 0.25 0.03 -0.20 0.30 0.16 -0.34 22 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1006.4894 1039.3691 1044.6646 Red. masses -- 1.2784 1.3263 1.4639 Frc consts -- 0.7630 0.8442 0.9413 IR Inten -- 1.0133 0.1511 15.7016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 0.07 -0.01 0.06 0.01 0.13 2 1 0.00 -0.37 -0.05 0.00 0.65 -0.02 0.05 0.05 0.13 3 1 0.04 0.46 0.03 0.00 -0.26 0.00 0.03 -0.02 0.09 4 6 -0.01 0.00 0.01 0.05 -0.07 -0.03 -0.01 0.07 -0.05 5 1 0.05 -0.02 -0.01 -0.16 -0.05 0.17 -0.43 0.24 -0.33 6 6 0.01 0.00 -0.02 0.00 0.01 0.02 0.02 -0.05 0.01 7 1 -0.04 -0.01 0.02 0.14 0.20 0.07 -0.12 -0.27 -0.09 8 6 0.04 0.00 -0.03 -0.04 -0.06 0.04 -0.01 -0.08 -0.04 9 1 -0.13 0.00 0.14 0.21 -0.02 -0.11 -0.40 -0.24 -0.35 10 6 -0.01 0.00 0.03 0.00 0.00 -0.02 0.01 0.05 0.01 11 1 0.07 -0.02 -0.04 -0.11 0.16 -0.06 -0.14 0.30 -0.10 12 6 0.04 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 13 6 -0.06 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.00 14 6 0.05 -0.01 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 15 6 -0.04 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.01 16 6 0.03 0.00 -0.06 0.03 -0.01 -0.04 0.01 0.00 -0.02 17 6 -0.02 0.00 0.05 -0.03 0.00 0.04 0.01 0.00 -0.01 18 1 0.05 -0.05 -0.21 0.02 -0.01 -0.06 0.00 0.01 0.00 19 1 -0.07 -0.07 0.24 -0.02 -0.02 0.06 0.00 -0.02 0.01 20 1 -0.41 0.07 0.34 -0.26 0.07 0.24 -0.08 0.05 0.09 21 1 0.33 0.01 -0.24 0.25 0.06 -0.23 -0.03 -0.04 0.05 22 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1063.1086 1092.3445 1120.9108 Red. masses -- 1.4825 1.5149 1.0213 Frc consts -- 0.9872 1.0650 0.7560 IR Inten -- 13.7368 129.7187 0.0765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 2 1 0.00 0.18 0.00 0.00 0.00 0.02 0.00 0.39 0.00 3 1 0.00 0.69 0.00 -0.03 0.00 -0.03 0.00 0.28 0.00 4 6 -0.05 -0.10 0.06 -0.01 0.00 0.02 0.00 0.01 0.01 5 1 -0.01 -0.07 -0.11 0.08 -0.01 -0.01 0.39 -0.17 0.38 6 6 0.02 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 7 1 0.16 0.32 0.16 -0.02 -0.01 0.01 -0.12 -0.23 -0.08 8 6 0.04 -0.11 -0.05 -0.01 0.00 0.02 0.00 0.01 -0.01 9 1 0.01 -0.07 0.11 0.07 0.01 -0.01 -0.38 -0.17 -0.37 10 6 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 11 1 -0.16 0.32 -0.17 -0.02 0.01 0.01 0.10 -0.21 0.08 12 6 -0.01 0.00 0.01 0.10 0.00 0.05 0.00 0.00 -0.01 13 6 0.01 0.00 0.00 -0.06 0.01 -0.03 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.06 -0.01 -0.03 0.00 0.00 0.00 15 6 0.01 0.00 -0.01 0.10 0.00 0.05 0.00 0.00 0.01 16 6 -0.02 0.01 0.03 -0.06 0.02 -0.03 0.00 0.00 0.00 17 6 0.02 0.01 -0.03 -0.06 -0.02 -0.03 0.01 0.00 0.00 18 1 -0.01 0.00 0.01 0.20 0.42 0.10 0.01 0.00 -0.01 19 1 0.00 0.01 -0.02 0.19 -0.42 0.10 -0.01 0.00 0.00 20 1 0.18 -0.04 -0.16 0.25 0.42 0.06 0.02 0.00 -0.02 21 1 -0.17 -0.03 0.15 0.24 -0.43 0.06 -0.02 0.00 0.01 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1123.4123 1177.3694 1198.3940 Red. masses -- 1.0250 1.0254 2.6504 Frc consts -- 0.7622 0.8375 2.2426 IR Inten -- 0.2063 2.5327 0.3879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 0.00 0.01 0.02 0.00 0.03 2 1 -0.01 0.01 -0.07 0.00 0.00 0.00 0.01 0.03 0.04 3 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.02 -0.01 0.02 4 6 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.03 -0.02 5 1 -0.23 0.13 -0.25 -0.01 0.00 0.03 0.04 0.00 0.07 6 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.28 0.48 0.20 0.00 0.00 -0.01 0.01 0.04 0.01 8 6 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.00 9 1 -0.25 -0.13 -0.27 -0.01 0.00 0.03 0.01 -0.01 0.02 10 6 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.01 11 1 0.28 -0.49 0.20 0.00 0.00 -0.01 0.01 -0.06 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.20 0.00 0.14 13 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.07 -0.01 -0.05 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 -0.01 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.20 0.01 -0.14 16 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.05 0.01 0.06 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.06 0.01 -0.06 18 1 0.01 0.02 0.01 0.24 0.42 0.15 -0.24 -0.34 -0.12 19 1 0.01 -0.02 0.01 0.23 -0.42 0.15 0.23 -0.34 0.12 20 1 0.00 0.01 0.00 -0.24 -0.41 -0.14 0.31 0.35 0.08 21 1 0.00 -0.01 0.00 -0.23 0.41 -0.14 -0.31 0.36 -0.08 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 40 41 42 A A A Frequencies -- 1198.6641 1238.5154 1247.6921 Red. masses -- 3.1090 2.5014 1.3503 Frc consts -- 2.6319 2.2607 1.2385 IR Inten -- 7.9968 13.3053 0.0146 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.19 0.00 0.31 0.00 0.00 0.02 0.00 2 1 0.05 0.00 0.30 0.00 -0.67 0.00 0.00 -0.30 0.00 3 1 0.13 0.01 0.14 0.00 -0.42 0.00 0.00 -0.21 0.00 4 6 -0.02 0.17 -0.10 0.04 -0.11 0.05 -0.05 0.05 -0.07 5 1 0.20 0.02 0.36 0.08 -0.13 0.19 0.26 -0.11 0.27 6 6 -0.07 0.15 -0.05 -0.03 0.03 -0.03 -0.02 -0.07 -0.02 7 1 0.08 0.39 0.02 -0.14 -0.17 -0.09 0.25 0.42 0.17 8 6 -0.02 -0.17 -0.10 -0.04 -0.11 -0.05 0.06 0.05 0.07 9 1 0.21 -0.01 0.37 -0.08 -0.13 -0.19 -0.26 -0.11 -0.27 10 6 -0.07 -0.15 -0.05 0.03 0.02 0.03 0.02 -0.07 0.02 11 1 0.07 -0.38 0.02 0.14 -0.17 0.09 -0.24 0.42 -0.18 12 6 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.06 0.10 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 -0.02 0.00 0.03 0.03 0.00 -0.01 0.00 0.01 21 1 0.06 -0.09 0.03 -0.03 0.03 0.00 0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1279.7907 1287.4638 1302.7533 Red. masses -- 1.1216 1.8436 1.5876 Frc consts -- 1.0823 1.8005 1.5875 IR Inten -- 58.3642 4.7787 51.1403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.09 0.00 -0.01 0.00 0.00 -0.01 0.00 2 1 -0.24 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.58 0.00 0.31 0.00 0.02 0.00 0.00 0.01 0.00 4 6 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.02 -0.02 -0.01 0.01 -0.02 0.00 0.00 -0.01 6 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 -0.03 0.01 0.01 0.02 0.00 0.00 0.01 10 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.06 0.00 -0.03 0.01 0.01 0.01 13 6 0.00 0.00 0.00 0.08 0.05 0.04 -0.09 -0.08 -0.05 14 6 0.00 0.00 0.00 -0.08 0.05 -0.04 0.09 -0.08 0.05 15 6 0.00 0.00 0.00 0.06 0.00 0.03 -0.01 0.01 -0.01 16 6 0.00 0.00 0.00 -0.09 -0.09 -0.08 -0.05 -0.05 -0.04 17 6 0.00 0.00 0.00 0.09 -0.09 0.08 0.05 -0.05 0.04 18 1 0.01 0.01 0.01 -0.16 -0.32 -0.09 0.25 0.49 0.15 19 1 0.01 -0.01 0.01 0.16 -0.32 0.09 -0.25 0.49 -0.15 20 1 0.00 0.01 0.01 0.22 0.50 0.17 0.16 0.33 0.11 21 1 0.00 -0.01 0.01 -0.22 0.50 -0.17 -0.16 0.33 -0.11 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 46 47 48 A A A Frequencies -- 1317.9735 1355.6365 1441.8726 Red. masses -- 2.4546 4.9007 5.3595 Frc consts -- 2.5122 5.3063 6.5650 IR Inten -- 191.6355 74.6914 81.1497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 -0.04 -0.02 0.00 -0.04 2 1 -0.02 0.00 0.03 -0.07 0.00 0.07 0.07 0.00 -0.19 3 1 0.02 0.00 0.01 0.09 0.00 0.04 -0.10 0.00 -0.04 4 6 0.00 0.01 0.01 0.00 -0.15 -0.05 0.22 0.07 0.24 5 1 0.02 0.00 0.02 -0.43 0.03 -0.21 -0.09 0.27 -0.22 6 6 0.00 -0.02 -0.01 0.09 0.35 0.07 -0.19 0.13 -0.16 7 1 0.01 0.00 0.01 -0.17 -0.16 -0.10 -0.27 -0.05 -0.24 8 6 0.00 -0.01 0.01 0.01 0.15 -0.05 0.21 -0.06 0.24 9 1 0.02 0.00 0.02 -0.42 -0.02 -0.22 -0.10 -0.27 -0.22 10 6 0.00 0.02 -0.01 0.09 -0.35 0.07 -0.19 -0.13 -0.15 11 1 0.01 0.00 0.01 -0.17 0.16 -0.10 -0.27 0.06 -0.25 12 6 0.19 0.01 0.13 0.04 -0.01 0.00 -0.02 0.01 0.00 13 6 -0.07 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.19 -0.01 0.13 0.04 0.01 0.00 -0.02 -0.01 0.00 16 6 -0.06 0.04 -0.05 -0.06 -0.07 0.02 0.04 0.09 -0.02 17 6 -0.06 -0.04 -0.05 -0.06 0.07 0.02 0.04 -0.09 -0.02 18 1 -0.26 -0.36 -0.14 -0.03 -0.06 -0.04 0.00 0.02 0.02 19 1 -0.26 0.36 -0.14 -0.03 0.06 -0.04 0.00 -0.02 0.02 20 1 -0.25 -0.36 -0.17 0.10 -0.02 -0.07 -0.07 0.01 0.02 21 1 -0.25 0.36 -0.17 0.10 0.02 -0.07 -0.07 -0.01 0.02 22 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1575.4874 1618.9106 1776.7856 Red. masses -- 7.1151 10.0800 12.5571 Frc consts -- 10.4055 15.5653 23.3566 IR Inten -- 10.3574 95.1243 801.4097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.30 0.00 -0.02 0.00 0.06 0.00 0.00 0.00 3 1 0.00 -0.15 0.00 -0.02 0.00 -0.02 0.00 0.01 0.00 4 6 -0.25 -0.09 -0.22 -0.12 -0.04 -0.05 -0.01 0.00 0.00 5 1 -0.02 -0.21 0.03 0.02 -0.06 -0.05 0.02 -0.02 -0.02 6 6 0.29 0.13 0.23 0.09 0.09 0.07 0.00 0.00 0.00 7 1 -0.02 -0.35 0.02 0.03 -0.01 0.03 0.00 0.01 0.00 8 6 0.25 -0.09 0.23 -0.11 0.04 -0.05 0.00 0.00 0.00 9 1 0.02 -0.21 -0.03 0.02 0.06 -0.04 -0.03 -0.02 0.02 10 6 -0.29 0.13 -0.23 0.08 -0.09 0.07 0.00 0.00 0.00 11 1 0.01 -0.35 -0.02 0.03 0.01 0.03 0.00 0.01 0.00 12 6 -0.01 0.00 0.00 -0.06 0.03 -0.02 0.00 0.58 -0.03 13 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.04 -0.01 14 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.03 0.01 15 6 0.01 0.00 0.00 -0.06 -0.03 -0.02 0.01 0.56 0.02 16 6 -0.01 0.00 0.01 0.10 0.60 0.03 -0.01 -0.04 -0.01 17 6 0.01 0.00 -0.01 0.10 -0.60 0.02 0.01 -0.04 0.02 18 1 0.00 0.00 0.00 0.02 0.06 0.02 0.08 0.08 0.05 19 1 0.00 0.00 0.00 0.02 -0.06 0.02 -0.08 0.08 -0.05 20 1 -0.02 -0.01 0.00 -0.25 0.06 -0.10 0.04 0.06 0.07 21 1 0.01 -0.01 0.00 -0.24 -0.06 -0.10 -0.04 0.07 -0.07 22 8 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 -0.37 -0.01 23 8 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 -0.39 0.02 52 53 54 A A A Frequencies -- 1788.4677 1798.9482 2664.7022 Red. masses -- 11.3076 10.8804 1.0813 Frc consts -- 21.3100 20.7460 4.5239 IR Inten -- 14.6326 27.8710 82.9509 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 0.07 0.00 -0.04 2 1 0.01 0.00 -0.03 0.01 0.00 -0.03 -0.51 0.00 -0.18 3 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.39 0.01 0.74 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 6 6 0.01 0.01 0.01 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 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 10 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.44 -0.01 -0.02 0.29 -0.03 0.00 0.00 0.00 13 6 -0.06 -0.40 -0.03 0.04 0.53 0.02 0.00 0.00 0.00 14 6 -0.05 0.40 -0.03 0.03 -0.53 0.02 0.00 0.00 0.00 15 6 0.01 -0.46 -0.01 -0.03 -0.30 -0.03 0.00 0.00 0.00 16 6 0.02 0.00 0.01 0.01 -0.03 0.01 0.00 0.00 0.00 17 6 0.02 0.00 0.01 0.02 0.03 0.01 0.00 0.00 0.00 18 1 0.19 -0.01 0.11 -0.18 0.16 -0.11 -0.01 0.00 0.00 19 1 0.20 0.01 0.11 -0.18 -0.16 -0.11 -0.01 0.00 0.00 20 1 -0.02 -0.08 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 21 1 -0.02 0.07 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 22 8 0.01 0.28 0.01 -0.01 0.24 0.00 0.00 0.00 0.00 23 8 0.01 -0.27 0.01 -0.01 -0.23 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2728.4277 2730.7524 2737.2455 Red. masses -- 1.0704 1.0701 1.0733 Frc consts -- 4.6950 4.7013 4.7378 IR Inten -- 60.6912 87.9201 163.9656 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.01 0.04 0.01 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 -0.02 0.02 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.03 0.01 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.01 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 -0.03 0.04 0.00 0.00 0.00 -0.03 0.03 -0.03 17 6 -0.02 -0.03 -0.03 0.00 0.00 0.00 -0.03 -0.03 -0.04 18 1 -0.01 0.01 -0.01 0.51 -0.39 0.29 0.09 -0.07 0.05 19 1 0.01 0.01 0.00 -0.51 -0.39 -0.29 0.09 0.07 0.05 20 1 -0.38 0.39 -0.50 -0.01 0.01 -0.01 0.33 -0.34 0.44 21 1 0.35 0.34 0.45 0.01 0.01 0.01 0.38 0.38 0.49 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2745.0740 2751.1740 2752.9625 Red. masses -- 1.0796 1.0766 1.0527 Frc consts -- 4.7930 4.8012 4.7008 IR Inten -- 170.7339 121.1011 60.5202 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 -0.04 0.00 -0.05 2 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.79 0.00 0.21 3 1 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.29 0.00 0.46 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.01 0.00 5 1 -0.01 -0.03 -0.01 0.18 0.69 0.15 -0.02 -0.08 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.01 0.06 -0.05 0.05 0.03 -0.03 0.03 8 6 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 -0.01 0.00 9 1 -0.01 0.03 -0.01 -0.16 0.63 -0.14 -0.03 0.12 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 0.01 -0.05 -0.04 -0.04 0.03 0.02 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.50 -0.38 0.29 -0.01 0.01 0.00 -0.01 0.01 -0.01 19 1 0.50 0.38 0.29 0.01 0.01 0.01 -0.01 -0.01 -0.01 20 1 -0.06 0.06 -0.08 -0.02 0.02 -0.03 0.00 0.00 0.00 21 1 -0.07 -0.07 -0.09 0.02 0.02 0.03 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2756.3879 2775.3222 2784.5802 Red. masses -- 1.0779 1.0761 1.0858 Frc consts -- 4.8253 4.8833 4.9603 IR Inten -- 62.6048 80.1637 142.6585 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 -0.12 0.00 -0.03 0.00 0.00 0.00 -0.08 0.00 -0.02 3 1 0.03 0.00 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 4 6 0.02 0.05 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 5 1 -0.16 -0.60 -0.13 0.02 0.08 0.02 -0.04 -0.16 -0.03 6 6 0.01 0.00 0.01 0.03 -0.03 0.03 -0.04 0.03 -0.03 7 1 -0.11 0.10 -0.10 -0.42 0.40 -0.40 0.40 -0.38 0.38 8 6 0.02 -0.05 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 9 1 -0.17 0.67 -0.15 -0.02 0.08 -0.02 -0.04 0.16 -0.04 10 6 0.01 0.00 0.01 -0.03 -0.03 -0.03 -0.04 -0.03 -0.03 11 1 -0.12 -0.11 -0.11 0.42 0.39 0.39 0.42 0.38 0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 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 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 19 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 1 0.02 -0.02 0.03 0.00 0.00 0.00 0.02 -0.02 0.03 21 1 0.03 0.03 0.03 0.00 0.00 0.00 0.02 0.02 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1588.714141918.127252947.31271 X 0.99984 -0.00087 0.01775 Y 0.00087 1.00000 -0.00018 Z -0.01775 0.00020 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05452 0.04516 0.02939 Rotational constants (GHZ): 1.13598 0.94089 0.61233 1 imaginary frequencies ignored. Zero-point vibrational energy 445755.1 (Joules/Mol) 106.53803 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.75 90.69 163.90 208.61 286.97 (Kelvin) 342.70 361.77 569.61 603.94 640.62 646.85 671.96 719.82 807.93 849.39 1032.06 1051.49 1077.18 1099.09 1193.76 1237.35 1257.62 1274.90 1291.18 1320.37 1332.27 1381.70 1424.45 1442.25 1448.11 1495.42 1503.04 1529.57 1571.64 1612.74 1616.34 1693.97 1724.22 1724.61 1781.95 1795.15 1841.33 1852.37 1874.37 1896.27 1950.46 2074.53 2266.77 2329.25 2556.39 2573.20 2588.28 3833.91 3925.59 3928.94 3938.28 3949.54 3958.32 3960.89 3965.82 3993.06 4006.38 Zero-point correction= 0.169779 (Hartree/Particle) Thermal correction to Energy= 0.180368 Thermal correction to Enthalpy= 0.181313 Thermal correction to Gibbs Free Energy= 0.133041 Sum of electronic and zero-point Energies= 0.215904 Sum of electronic and thermal Energies= 0.226493 Sum of electronic and thermal Enthalpies= 0.227437 Sum of electronic and thermal Free Energies= 0.179166 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.183 41.535 101.596 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.575 Vibrational 111.405 35.574 29.651 Vibration 1 0.596 1.974 4.541 Vibration 2 0.597 1.972 4.360 Vibration 3 0.607 1.938 3.201 Vibration 4 0.616 1.908 2.737 Vibration 5 0.638 1.841 2.138 Vibration 6 0.656 1.782 1.816 Vibration 7 0.663 1.760 1.720 Vibration 8 0.763 1.479 0.978 Vibration 9 0.782 1.427 0.893 Vibration 10 0.805 1.371 0.810 Vibration 11 0.808 1.362 0.797 Vibration 12 0.824 1.323 0.746 Vibration 13 0.856 1.249 0.657 Vibration 14 0.917 1.115 0.521 Vibration 15 0.948 1.052 0.467 Q Log10(Q) Ln(Q) Total Bot 0.638868D-61 -61.194589 -140.905748 Total V=0 0.791106D+17 16.898235 38.909624 Vib (Bot) 0.659715D-75 -75.180644 -173.109830 Vib (Bot) 1 0.359148D+01 0.555273 1.278564 Vib (Bot) 2 0.327494D+01 0.515204 1.186301 Vib (Bot) 3 0.179638D+01 0.254397 0.585771 Vib (Bot) 4 0.140051D+01 0.146286 0.336835 Vib (Bot) 5 0.999926D+00 -0.000032 -0.000074 Vib (Bot) 6 0.823905D+00 -0.084123 -0.193700 Vib (Bot) 7 0.775669D+00 -0.110324 -0.254029 Vib (Bot) 8 0.451551D+00 -0.345293 -0.795067 Vib (Bot) 9 0.418390D+00 -0.378419 -0.871341 Vib (Bot) 10 0.386623D+00 -0.412713 -0.950306 Vib (Bot) 11 0.381562D+00 -0.418434 -0.963481 Vib (Bot) 12 0.362062D+00 -0.441217 -1.015940 Vib (Bot) 13 0.328420D+00 -0.483571 -1.113463 Vib (Bot) 14 0.276363D+00 -0.558521 -1.286042 Vib (Bot) 15 0.255438D+00 -0.592715 -1.364777 Vib (V=0) 0.816920D+03 2.912180 6.705542 Vib (V=0) 1 0.412612D+01 0.615541 1.417337 Vib (V=0) 2 0.381289D+01 0.581255 1.338388 Vib (V=0) 3 0.236466D+01 0.373769 0.860635 Vib (V=0) 4 0.198709D+01 0.298217 0.686669 Vib (V=0) 5 0.161797D+01 0.208970 0.481171 Vib (V=0) 6 0.146375D+01 0.165468 0.381003 Vib (V=0) 7 0.142286D+01 0.153161 0.352666 Vib (V=0) 8 0.117372D+01 0.069564 0.160178 Vib (V=0) 9 0.115196D+01 0.061437 0.141464 Vib (V=0) 10 0.113204D+01 0.053863 0.124023 Vib (V=0) 11 0.112896D+01 0.052678 0.121296 Vib (V=0) 12 0.111732D+01 0.048179 0.110936 Vib (V=0) 13 0.109821D+01 0.040687 0.093685 Vib (V=0) 14 0.107129D+01 0.029908 0.068867 Vib (V=0) 15 0.106147D+01 0.025908 0.059655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.107281D+07 6.030521 13.885788 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016388 -0.000014001 -0.000026370 2 1 0.000034796 0.000027966 0.000012824 3 1 -0.000001975 0.000001204 0.000005656 4 6 0.011794121 -0.003532770 -0.010705435 5 1 -0.000003136 -0.000008659 0.000002072 6 6 -0.000011614 0.000036183 -0.000046962 7 1 0.000018392 -0.000007485 0.000027826 8 6 0.011345860 0.003371287 -0.010371359 9 1 -0.000004797 0.000005797 0.000004526 10 6 -0.000015068 -0.000034926 -0.000029418 11 1 0.000016191 0.000005445 0.000035115 12 6 0.000001658 -0.000013008 -0.000013388 13 6 -0.000008562 0.000008346 -0.000009305 14 6 -0.000026744 -0.000023918 -0.000001954 15 6 -0.000004686 0.000002872 0.000003815 16 6 -0.011708140 0.003582377 0.010724999 17 6 -0.011295189 -0.003405900 0.010412822 18 1 0.000010738 -0.000002371 -0.000001352 19 1 0.000001130 0.000001008 0.000001120 20 1 -0.000059433 -0.000042584 -0.000010373 21 1 -0.000058198 0.000035439 -0.000013723 22 8 -0.000004327 -0.000005355 -0.000000262 23 8 -0.000004629 0.000013052 -0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.011794121 RMS 0.003856897 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011713494 RMS 0.001634817 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 --- 0.00158 0.00362 0.00555 0.00604 0.00650 Eigenvalues --- 0.00821 0.01211 0.01515 0.01571 0.01685 Eigenvalues --- 0.01732 0.01848 0.02033 0.02273 0.02372 Eigenvalues --- 0.02862 0.02877 0.03256 0.03504 0.03843 Eigenvalues --- 0.04524 0.05138 0.06288 0.07200 0.07556 Eigenvalues --- 0.08008 0.08255 0.08822 0.08969 0.10206 Eigenvalues --- 0.10862 0.12698 0.14142 0.14787 0.15507 Eigenvalues --- 0.16573 0.17368 0.18387 0.22084 0.22867 Eigenvalues --- 0.24199 0.25432 0.25489 0.25698 0.26052 Eigenvalues --- 0.26477 0.27356 0.27539 0.29143 0.30742 Eigenvalues --- 0.31136 0.34609 0.35077 0.35860 0.38234 Eigenvalues --- 0.47392 0.53378 0.60022 0.72973 0.87419 Eigenvalues --- 0.878741000.000001000.000001000.000001000.00000 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 Angle between quadratic step and forces= 61.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059280 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07364 0.00144 0.00000 0.00006 0.00006 2.07371 R2 2.10364 0.00000 0.00000 0.00002 0.00002 2.10366 R3 2.87111 -0.00036 0.00000 -0.00003 -0.00003 2.87107 R4 2.86996 -0.00028 0.00000 -0.00003 -0.00003 2.86993 R5 5.05145 0.00326 0.00000 0.00188 0.00188 5.05333 R6 2.03717 0.00001 0.00000 0.00001 0.00001 2.03718 R7 2.62155 -0.00033 0.00000 0.00012 0.00012 2.62168 R8 4.15740 0.01171 0.00000 0.00000 0.00000 4.15740 R9 2.03333 -0.00066 0.00000 -0.00008 -0.00008 2.03326 R10 2.71271 0.00021 0.00000 -0.00013 -0.00013 2.71257 R11 5.30104 0.00234 0.00000 -0.00030 -0.00030 5.30075 R12 2.03673 0.00001 0.00000 0.00002 0.00002 2.03675 R13 2.62031 -0.00030 0.00000 0.00008 0.00008 2.62039 R14 4.18813 0.01162 0.00000 0.00000 0.00000 4.18813 R15 2.03338 -0.00060 0.00000 -0.00009 -0.00009 2.03329 R16 5.30939 0.00234 0.00000 0.00056 0.00056 5.30995 R17 2.83845 -0.00026 0.00000 0.00001 0.00001 2.83846 R18 2.81539 -0.00001 0.00000 -0.00006 -0.00006 2.81533 R19 2.29259 0.00001 0.00000 0.00002 0.00002 2.29261 R20 2.51941 -0.00017 0.00000 0.00002 0.00002 2.51944 R21 2.06523 0.00000 0.00000 0.00001 0.00001 2.06524 R22 2.83789 -0.00044 0.00000 -0.00006 -0.00006 2.83783 R23 2.06526 0.00000 0.00000 0.00000 0.00000 2.06527 R24 2.81785 -0.00014 0.00000 -0.00004 -0.00004 2.81781 R25 2.29239 0.00001 0.00000 0.00001 0.00001 2.29240 R26 2.59763 -0.00023 0.00000 -0.00001 -0.00001 2.59762 R27 2.06592 0.00033 0.00000 0.00027 0.00027 2.06620 R28 2.06534 0.00027 0.00000 0.00023 0.00023 2.06557 A1 1.83735 0.00113 0.00000 -0.00023 -0.00023 1.83712 A2 2.02678 -0.00025 0.00000 0.00036 0.00036 2.02714 A3 2.02689 -0.00066 0.00000 -0.00004 -0.00004 2.02685 A4 1.91460 -0.00053 0.00000 -0.00006 -0.00006 1.91454 A5 1.91502 -0.00033 0.00000 -0.00003 -0.00003 1.91499 A6 1.74219 0.00051 0.00000 0.00000 0.00000 1.74219 A7 2.30222 0.00033 0.00000 -0.00109 -0.00109 2.30113 A8 2.13636 0.00004 0.00000 0.00010 0.00010 2.13645 A9 1.88355 0.00012 0.00000 -0.00007 -0.00007 1.88348 A10 2.22031 0.00027 0.00000 -0.00005 -0.00005 2.22026 A11 2.21044 -0.00053 0.00000 -0.00031 -0.00031 2.21013 A12 1.89699 0.00010 0.00000 0.00000 0.00000 1.89699 A13 2.17136 0.00039 0.00000 0.00029 0.00029 2.17165 A14 1.13189 0.00211 0.00000 0.00029 0.00029 1.13218 A15 2.13713 0.00007 0.00000 0.00006 0.00006 2.13720 A16 1.88480 0.00009 0.00000 -0.00003 -0.00003 1.88476 A17 2.22189 0.00023 0.00000 -0.00001 -0.00001 2.22189 A18 1.89687 0.00008 0.00000 0.00001 0.00001 1.89688 A19 2.17130 0.00028 0.00000 0.00029 0.00029 2.17159 A20 2.21072 -0.00039 0.00000 -0.00031 -0.00031 2.21041 A21 1.12891 0.00231 0.00000 0.00041 0.00041 1.12932 A22 2.03424 0.00000 0.00000 -0.00004 -0.00004 2.03420 A23 2.10644 0.00002 0.00000 0.00002 0.00002 2.10645 A24 2.14234 -0.00001 0.00000 0.00002 0.00002 2.14235 A25 2.12930 -0.00019 0.00000 0.00005 0.00005 2.12935 A26 2.00274 0.00010 0.00000 0.00002 0.00002 2.00276 A27 2.15115 0.00009 0.00000 -0.00007 -0.00007 2.15108 A28 1.31913 0.00088 0.00000 -0.00086 -0.00086 1.31827 A29 1.29406 0.00093 0.00000 0.00062 0.00062 1.29468 A30 2.13850 -0.00127 0.00000 0.00013 0.00013 2.13863 A31 2.12948 0.00032 0.00000 -0.00001 -0.00001 2.12946 A32 2.15107 -0.00019 0.00000 -0.00003 -0.00003 2.15104 A33 2.00264 -0.00013 0.00000 0.00004 0.00004 2.00268 A34 2.03466 -0.00014 0.00000 -0.00005 -0.00005 2.03461 A35 2.10711 0.00009 0.00000 0.00005 0.00005 2.10716 A36 2.14123 0.00005 0.00000 0.00000 0.00000 2.14123 A37 2.11680 0.00003 0.00000 0.00010 0.00010 2.11690 A38 2.00140 0.00030 0.00000 -0.00028 -0.00028 2.00112 A39 2.11720 0.00008 0.00000 -0.00005 -0.00005 2.11715 A40 2.11887 0.00000 0.00000 -0.00003 -0.00003 2.11883 A41 2.00252 0.00024 0.00000 -0.00006 -0.00006 2.00246 A42 2.11783 0.00013 0.00000 0.00002 0.00002 2.11784 A43 1.88509 -0.00014 0.00000 -0.00046 -0.00046 1.88463 A44 1.89018 -0.00034 0.00000 -0.00070 -0.00070 1.88948 D1 -2.79306 -0.00028 0.00000 0.00059 0.00059 -2.79247 D2 -0.67179 -0.00027 0.00000 0.00057 0.00057 -0.67122 D3 1.36824 -0.00030 0.00000 0.00082 0.00082 1.36907 D4 -0.80616 -0.00069 0.00000 0.00025 0.00025 -0.80591 D5 2.62589 -0.00216 0.00000 0.00035 0.00035 2.62624 D6 1.27353 0.00021 0.00000 0.00015 0.00015 1.27368 D7 -1.57760 -0.00126 0.00000 0.00025 0.00025 -1.57735 D8 -2.99908 -0.00010 0.00000 0.00010 0.00010 -2.99897 D9 0.43298 -0.00157 0.00000 0.00020 0.00020 0.43318 D10 0.79487 0.00050 0.00000 -0.00062 -0.00062 0.79425 D11 -2.62480 0.00190 0.00000 -0.00054 -0.00054 -2.62534 D12 -1.28522 -0.00028 0.00000 -0.00027 -0.00027 -1.28549 D13 1.57829 0.00112 0.00000 -0.00019 -0.00019 1.57811 D14 2.98771 0.00019 0.00000 -0.00020 -0.00020 2.98751 D15 -0.43197 0.00158 0.00000 -0.00011 -0.00011 -0.43208 D16 -1.80516 0.00021 0.00000 -0.00118 -0.00118 -1.80634 D17 0.46272 -0.00045 0.00000 -0.00104 -0.00104 0.46168 D18 2.37503 0.00002 0.00000 -0.00065 -0.00065 2.37438 D19 2.94875 0.00142 0.00000 -0.00012 -0.00012 2.94863 D20 -0.29049 0.00108 0.00000 -0.00023 -0.00023 -0.29071 D21 0.11566 -0.00009 0.00000 -0.00005 -0.00005 0.11561 D22 -3.12358 -0.00043 0.00000 -0.00015 -0.00015 -3.12374 D23 1.15967 0.00128 0.00000 0.00040 0.00040 1.16007 D24 -1.86975 0.00170 0.00000 0.00054 0.00054 -1.86921 D25 0.00211 0.00002 0.00000 0.00016 0.00016 0.00227 D26 -3.04564 0.00036 0.00000 0.00033 0.00033 -3.04531 D27 3.04875 -0.00038 0.00000 0.00002 0.00002 3.04877 D28 0.00101 -0.00003 0.00000 0.00019 0.00019 0.00119 D29 -0.08910 0.00059 0.00000 -0.00090 -0.00090 -0.08999 D30 0.28737 -0.00112 0.00000 -0.00003 -0.00003 0.28735 D31 -2.95075 -0.00142 0.00000 -0.00016 -0.00016 -2.95091 D32 3.13345 0.00033 0.00000 0.00008 0.00008 3.13353 D33 -0.10468 0.00003 0.00000 -0.00005 -0.00005 -0.10473 D34 1.85879 -0.00164 0.00000 0.00020 0.00020 1.85899 D35 -1.17191 -0.00127 0.00000 0.00037 0.00037 -1.17154 D36 0.09213 -0.00025 0.00000 -0.00024 -0.00024 0.09189 D37 0.05975 0.00006 0.00000 -0.00038 -0.00038 0.05937 D38 -3.08018 0.00021 0.00000 -0.00037 -0.00037 -3.08056 D39 -3.10130 0.00045 0.00000 -0.00050 -0.00050 -3.10180 D40 0.04195 0.00060 0.00000 -0.00049 -0.00049 0.04146 D41 -0.06138 0.00025 0.00000 -0.00025 -0.00025 -0.06162 D42 2.76985 0.00157 0.00000 -0.00051 -0.00051 2.76934 D43 3.10011 -0.00015 0.00000 -0.00012 -0.00012 3.09998 D44 -0.35185 0.00118 0.00000 -0.00039 -0.00039 -0.35224 D45 1.05420 0.00135 0.00000 0.00062 0.00062 1.05482 D46 -0.00059 -0.00045 0.00000 0.00053 0.00053 -0.00006 D47 -3.14002 0.00035 0.00000 0.00025 0.00025 -3.13977 D48 -2.08920 0.00119 0.00000 0.00061 0.00061 -2.08859 D49 3.13920 -0.00062 0.00000 0.00052 0.00052 3.13972 D50 -0.00023 0.00018 0.00000 0.00024 0.00024 0.00001 D51 -1.12375 -0.00125 0.00000 0.00055 0.00055 -1.12320 D52 2.03751 -0.00144 0.00000 0.00064 0.00064 2.03814 D53 -0.05685 0.00054 0.00000 -0.00007 -0.00007 -0.05691 D54 3.10441 0.00035 0.00000 0.00002 0.00002 3.10443 D55 3.08276 -0.00020 0.00000 0.00019 0.00019 3.08295 D56 -0.03917 -0.00038 0.00000 0.00027 0.00027 -0.03890 D57 0.05439 -0.00023 0.00000 -0.00056 -0.00056 0.05383 D58 -2.76394 -0.00159 0.00000 0.00020 0.00020 -2.76374 D59 -3.10728 -0.00004 0.00000 -0.00064 -0.00064 -3.10793 D60 0.35757 -0.00140 0.00000 0.00012 0.00012 0.35769 D61 0.00461 -0.00015 0.00000 0.00071 0.00071 0.00531 D62 -2.80621 -0.00158 0.00000 0.00100 0.00100 -2.80521 D63 2.80157 0.00134 0.00000 -0.00014 -0.00014 2.80142 D64 -0.00925 -0.00009 0.00000 0.00015 0.00015 -0.00910 D65 -2.06172 0.00156 0.00000 0.00029 0.00029 -2.06144 D66 1.40321 0.00020 0.00000 0.00102 0.00102 1.40423 D67 2.05250 -0.00134 0.00000 0.00037 0.00037 2.05287 D68 -1.39925 -0.00004 0.00000 0.00009 0.00009 -1.39915 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002544 0.001800 NO RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-1.456179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C11H10O2|ESC14|14-Nov-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.0907442235,0.0497074397,-0.3989750394|H,0. 1300309353,0.0633303323,0.6758241367|H,0.9021844792,0.0458527048,-0.90 22531231|C,-0.9216254604,-1.1209507333,-0.8965107545|H,-0.7162360049,- 2.1391253578,-0.6079524313|C,-1.6485916075,-0.6911822472,-1.9971144568 |H,-2.2046315915,-1.3088107855,-2.6805734246|C,-0.9273250369,1.2030769 574,-0.92468431|H,-0.7342716698,2.2281721076,-0.6534994837|C,-1.653344 2969,0.7442225769,-2.0132769297|H,-2.2141388526,1.3425817928,-2.709907 6003|C,-1.9094352527,1.5195698871,1.6397180178|C,-1.3517900521,0.73961 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BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 16:02:51 2016.