Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3312. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_final_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------- endo IRD final B3LYP -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60031 -0.67068 1.46971 C 0.60031 0.67069 1.4697 C 0.72392 1.30238 0.09896 C 2.04028 0.77326 -0.53635 C 2.04028 -0.77327 -0.53634 C 0.72391 -1.30238 0.09897 H 0.52215 -1.30958 2.33468 H 0.52215 1.30959 2.33468 H 0.70693 2.40844 0.14462 H 2.15659 1.16539 -1.56043 H 2.15659 -1.1654 -1.56042 H 0.70693 -2.40844 0.14463 H 2.90163 1.15586 0.03941 H 2.90163 -1.15586 0.03942 C -0.42769 0.77934 -0.80262 C -0.42769 -0.77934 -0.80262 C -2.32541 0. 0.33504 H -3.38831 0. 0.05853 H -2.10701 0. 1.41225 O -1.72244 1.15208 -0.28328 O -1.72245 -1.15208 -0.28328 H -0.4048 1.23376 -1.81082 H -0.4048 -1.23376 -1.81082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,6) 1.5143 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5143 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5545 estimate D2E/DX2 ! ! R7 R(3,9) 1.1071 estimate D2E/DX2 ! ! R8 R(3,15) 1.5533 estimate D2E/DX2 ! ! R9 R(4,5) 1.5465 estimate D2E/DX2 ! ! R10 R(4,10) 1.1027 estimate D2E/DX2 ! ! R11 R(4,13) 1.1044 estimate D2E/DX2 ! ! R12 R(5,6) 1.5545 estimate D2E/DX2 ! ! R13 R(5,11) 1.1027 estimate D2E/DX2 ! ! R14 R(5,14) 1.1044 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,16) 1.5533 estimate D2E/DX2 ! ! R17 R(15,16) 1.5587 estimate D2E/DX2 ! ! R18 R(15,20) 1.444 estimate D2E/DX2 ! ! R19 R(15,22) 1.1061 estimate D2E/DX2 ! ! R20 R(16,21) 1.444 estimate D2E/DX2 ! ! R21 R(16,23) 1.1061 estimate D2E/DX2 ! ! R22 R(17,18) 1.0983 estimate D2E/DX2 ! ! R23 R(17,19) 1.0991 estimate D2E/DX2 ! ! R24 R(17,20) 1.4398 estimate D2E/DX2 ! ! R25 R(17,21) 1.4398 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.6539 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.3394 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.0067 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6539 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.3393 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.0068 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.2819 estimate D2E/DX2 ! ! A8 A(2,3,9) 112.2189 estimate D2E/DX2 ! ! A9 A(2,3,15) 108.9306 estimate D2E/DX2 ! ! A10 A(4,3,9) 111.7092 estimate D2E/DX2 ! ! A11 A(4,3,15) 106.0217 estimate D2E/DX2 ! ! A12 A(9,3,15) 110.4249 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.9 estimate D2E/DX2 ! ! A14 A(3,4,10) 110.354 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.2361 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.8302 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.2681 estimate D2E/DX2 ! ! A18 A(10,4,13) 106.1817 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.8302 estimate D2E/DX2 ! ! A21 A(4,5,14) 110.268 estimate D2E/DX2 ! ! A22 A(6,5,11) 110.3541 estimate D2E/DX2 ! ! A23 A(6,5,14) 109.2361 estimate D2E/DX2 ! ! A24 A(11,5,14) 106.1817 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.2818 estimate D2E/DX2 ! ! A26 A(1,6,12) 112.2189 estimate D2E/DX2 ! ! A27 A(1,6,16) 108.9306 estimate D2E/DX2 ! ! A28 A(5,6,12) 111.7093 estimate D2E/DX2 ! ! A29 A(5,6,16) 106.0217 estimate D2E/DX2 ! ! A30 A(12,6,16) 110.4248 estimate D2E/DX2 ! ! A31 A(3,15,16) 109.6782 estimate D2E/DX2 ! ! A32 A(3,15,20) 111.6608 estimate D2E/DX2 ! ! A33 A(3,15,22) 112.048 estimate D2E/DX2 ! ! A34 A(16,15,20) 104.9595 estimate D2E/DX2 ! ! A35 A(16,15,22) 114.2568 estimate D2E/DX2 ! ! A36 A(20,15,22) 103.9059 estimate D2E/DX2 ! ! A37 A(6,16,15) 109.6782 estimate D2E/DX2 ! ! A38 A(6,16,21) 111.6608 estimate D2E/DX2 ! ! A39 A(6,16,23) 112.0479 estimate D2E/DX2 ! ! A40 A(15,16,21) 104.9594 estimate D2E/DX2 ! ! A41 A(15,16,23) 114.2569 estimate D2E/DX2 ! ! A42 A(21,16,23) 103.9059 estimate D2E/DX2 ! ! A43 A(18,17,19) 116.0434 estimate D2E/DX2 ! ! A44 A(18,17,20) 107.2873 estimate D2E/DX2 ! ! A45 A(18,17,21) 107.2872 estimate D2E/DX2 ! ! A46 A(19,17,20) 109.7343 estimate D2E/DX2 ! ! A47 A(19,17,21) 109.7343 estimate D2E/DX2 ! ! A48 A(20,17,21) 106.2862 estimate D2E/DX2 ! ! A49 A(15,20,17) 108.8689 estimate D2E/DX2 ! ! A50 A(16,21,17) 108.869 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9891 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9891 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 57.6546 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.2837 estimate D2E/DX2 ! ! D7 D(2,1,6,16) -56.6938 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -122.3554 estimate D2E/DX2 ! ! D9 D(7,1,6,12) 0.7063 estimate D2E/DX2 ! ! D10 D(7,1,6,16) 123.2962 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -57.6546 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.2838 estimate D2E/DX2 ! ! D13 D(1,2,3,15) 56.6938 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 122.3555 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.7062 estimate D2E/DX2 ! ! D16 D(8,2,3,15) -123.2961 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 54.7444 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 177.269 estimate D2E/DX2 ! ! D19 D(2,3,4,13) -66.3542 estimate D2E/DX2 ! ! D20 D(9,3,4,5) 178.12 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -59.3555 estimate D2E/DX2 ! ! D22 D(9,3,4,13) 57.0213 estimate D2E/DX2 ! ! D23 D(15,3,4,5) -61.5402 estimate D2E/DX2 ! ! D24 D(15,3,4,10) 60.9843 estimate D2E/DX2 ! ! D25 D(15,3,4,13) 177.3611 estimate D2E/DX2 ! ! D26 D(2,3,15,16) -53.7725 estimate D2E/DX2 ! ! D27 D(2,3,15,20) 62.1406 estimate D2E/DX2 ! ! D28 D(2,3,15,22) 178.2342 estimate D2E/DX2 ! ! D29 D(4,3,15,16) 61.3933 estimate D2E/DX2 ! ! D30 D(4,3,15,20) 177.3064 estimate D2E/DX2 ! ! D31 D(4,3,15,22) -66.6 estimate D2E/DX2 ! ! D32 D(9,3,15,16) -177.4355 estimate D2E/DX2 ! ! D33 D(9,3,15,20) -61.5224 estimate D2E/DX2 ! ! D34 D(9,3,15,22) 54.5712 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0001 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 122.2427 estimate D2E/DX2 ! ! D37 D(3,4,5,14) -120.4765 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -122.2423 estimate D2E/DX2 ! ! D39 D(10,4,5,11) 0.0002 estimate D2E/DX2 ! ! D40 D(10,4,5,14) 117.2811 estimate D2E/DX2 ! ! D41 D(13,4,5,6) 120.4768 estimate D2E/DX2 ! ! D42 D(13,4,5,11) -117.2806 estimate D2E/DX2 ! ! D43 D(13,4,5,14) 0.0002 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -54.7446 estimate D2E/DX2 ! ! D45 D(4,5,6,12) -178.1201 estimate D2E/DX2 ! ! D46 D(4,5,6,16) 61.5401 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -177.2692 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 59.3553 estimate D2E/DX2 ! ! D49 D(11,5,6,16) -60.9845 estimate D2E/DX2 ! ! D50 D(14,5,6,1) 66.354 estimate D2E/DX2 ! ! D51 D(14,5,6,12) -57.0216 estimate D2E/DX2 ! ! D52 D(14,5,6,16) -177.3614 estimate D2E/DX2 ! ! D53 D(1,6,16,15) 53.7722 estimate D2E/DX2 ! ! D54 D(1,6,16,21) -62.1408 estimate D2E/DX2 ! ! D55 D(1,6,16,23) -178.2344 estimate D2E/DX2 ! ! D56 D(5,6,16,15) -61.3935 estimate D2E/DX2 ! ! D57 D(5,6,16,21) -177.3065 estimate D2E/DX2 ! ! D58 D(5,6,16,23) 66.5999 estimate D2E/DX2 ! ! D59 D(12,6,16,15) 177.4353 estimate D2E/DX2 ! ! D60 D(12,6,16,21) 61.5223 estimate D2E/DX2 ! ! D61 D(12,6,16,23) -54.5713 estimate D2E/DX2 ! ! D62 D(3,15,16,6) 0.0002 estimate D2E/DX2 ! ! D63 D(3,15,16,21) 120.0869 estimate D2E/DX2 ! ! D64 D(3,15,16,23) -126.7565 estimate D2E/DX2 ! ! D65 D(20,15,16,6) -120.0865 estimate D2E/DX2 ! ! D66 D(20,15,16,21) 0.0002 estimate D2E/DX2 ! ! D67 D(20,15,16,23) 113.1568 estimate D2E/DX2 ! ! D68 D(22,15,16,6) 126.7569 estimate D2E/DX2 ! ! D69 D(22,15,16,21) -113.1564 estimate D2E/DX2 ! ! D70 D(22,15,16,23) 0.0002 estimate D2E/DX2 ! ! D71 D(3,15,20,17) -103.9012 estimate D2E/DX2 ! ! D72 D(16,15,20,17) 14.8593 estimate D2E/DX2 ! ! D73 D(22,15,20,17) 135.1396 estimate D2E/DX2 ! ! D74 D(6,16,21,17) 103.9008 estimate D2E/DX2 ! ! D75 D(15,16,21,17) -14.8597 estimate D2E/DX2 ! ! D76 D(23,16,21,17) -135.14 estimate D2E/DX2 ! ! D77 D(18,17,20,15) -138.9261 estimate D2E/DX2 ! ! D78 D(19,17,20,15) 94.1926 estimate D2E/DX2 ! ! D79 D(21,17,20,15) -24.3969 estimate D2E/DX2 ! ! D80 D(18,17,21,16) 138.9263 estimate D2E/DX2 ! ! D81 D(19,17,21,16) -94.1924 estimate D2E/DX2 ! ! D82 D(20,17,21,16) 24.397 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600311 -0.670683 1.469706 2 6 0 0.600312 0.670690 1.469703 3 6 0 0.723915 1.302375 0.098959 4 6 0 2.040282 0.773260 -0.536347 5 6 0 2.040282 -0.773265 -0.536342 6 6 0 0.723913 -1.302375 0.098965 7 1 0 0.522148 -1.309577 2.334683 8 1 0 0.522150 1.309587 2.334678 9 1 0 0.706934 2.408438 0.144621 10 1 0 2.156590 1.165392 -1.560431 11 1 0 2.156594 -1.165403 -1.560423 12 1 0 0.706929 -2.408438 0.144632 13 1 0 2.901634 1.155857 0.039413 14 1 0 2.901632 -1.155858 0.039424 15 6 0 -0.427687 0.779336 -0.802618 16 6 0 -0.427687 -0.779338 -0.802617 17 6 0 -2.325409 0.000000 0.335043 18 1 0 -3.388314 0.000001 0.058531 19 1 0 -2.107007 -0.000001 1.412247 20 8 0 -1.722442 1.152076 -0.283277 21 8 0 -1.722445 -1.152075 -0.283279 22 1 0 -0.404802 1.233759 -1.810824 23 1 0 -0.404799 -1.233764 -1.810820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341373 0.000000 3 C 2.405656 1.514346 0.000000 4 C 2.860548 2.471492 1.554477 0.000000 5 C 2.471491 2.860548 2.538644 1.546525 0.000000 6 C 1.514346 2.405657 2.604750 2.538643 1.554477 7 H 1.078184 2.162350 3.444048 3.858206 3.291678 8 H 2.162349 1.078184 2.244816 3.291680 3.858206 9 H 3.353834 2.187917 1.107135 2.217057 3.516356 10 H 3.869742 3.442157 2.196565 1.102743 2.195604 11 H 3.442157 3.869743 3.300916 2.195603 1.102743 12 H 2.187917 3.353835 3.711133 3.516357 2.217058 13 H 3.267732 2.752671 2.183454 1.104449 2.189733 14 H 2.752668 3.267728 3.284647 2.189733 1.104449 15 C 2.884925 2.496403 1.553254 2.482299 2.927857 16 C 2.496405 2.884927 2.544122 2.927854 2.482299 17 C 3.208912 3.208913 3.324198 4.518463 4.518463 18 H 4.283732 4.283733 4.313727 5.515566 5.515566 19 H 2.789747 2.789750 3.381572 4.647037 4.647036 20 O 3.433742 2.949552 2.480596 3.790203 4.234273 21 O 2.949558 3.433747 3.486418 4.234274 3.790205 22 H 3.924160 3.476947 2.219455 2.795494 3.410408 23 H 3.476947 3.924159 3.369459 3.410403 2.795492 6 7 8 9 10 6 C 0.000000 7 H 2.244815 0.000000 8 H 3.444048 2.619164 0.000000 9 H 3.711133 4.319045 2.457228 0.000000 10 H 3.300914 4.895793 4.226590 2.560052 0.000000 11 H 2.196567 4.226589 4.895794 4.216756 2.330795 12 H 1.107136 2.457227 4.319046 4.816876 4.216754 13 H 3.284649 4.124146 3.309655 2.529177 1.764846 14 H 2.183454 3.309651 4.124142 4.187120 2.915960 15 C 2.544122 3.886953 3.320540 2.199682 2.720626 16 C 1.553255 3.320541 3.886955 3.513764 3.321859 17 C 3.324196 3.717813 3.717815 3.877104 5.003926 18 H 4.313726 4.710369 4.710370 4.751740 5.892804 19 H 3.381567 3.078690 3.078696 3.914808 5.326651 20 O 3.486415 4.236937 3.452056 2.768286 4.083894 21 O 2.480598 3.452062 4.236943 4.331539 4.695603 22 H 3.369461 4.951063 4.248550 2.537635 2.574510 23 H 2.219454 4.248550 4.951063 4.280810 3.518431 11 12 13 14 15 11 H 0.000000 12 H 2.560054 0.000000 13 H 2.915957 4.187123 0.000000 14 H 1.764846 2.529179 2.311715 0.000000 15 C 3.321865 3.513764 3.454730 3.941875 0.000000 16 C 2.720629 2.199682 3.941874 3.454731 1.558674 17 C 5.003929 3.877100 5.361472 5.361470 2.345844 18 H 5.892808 4.751737 6.395296 6.395295 3.180291 19 H 5.326652 3.914799 5.320448 5.320443 2.886712 20 O 4.695608 4.331537 4.635323 5.178103 1.443967 21 O 4.083897 2.768287 5.178106 4.635325 2.382532 22 H 3.518441 4.280812 3.789718 4.479530 1.106121 23 H 2.574511 2.537635 4.479526 3.789717 2.251570 16 17 18 19 20 16 C 0.000000 17 C 2.345845 0.000000 18 H 3.180292 1.098283 0.000000 19 H 2.886712 1.099121 1.863946 0.000000 20 O 2.382533 1.439850 2.054079 2.085659 0.000000 21 O 1.443968 1.439849 2.054077 2.085658 2.304151 22 H 2.251569 3.132992 3.730682 3.848097 2.018972 23 H 1.106119 3.132993 3.730685 3.848096 3.124388 21 22 23 21 O 0.000000 22 H 3.124385 0.000000 23 H 2.018971 2.467523 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600311 0.670683 1.469706 2 6 0 -0.600312 -0.670690 1.469703 3 6 0 -0.723915 -1.302375 0.098959 4 6 0 -2.040282 -0.773260 -0.536347 5 6 0 -2.040282 0.773265 -0.536342 6 6 0 -0.723913 1.302375 0.098965 7 1 0 -0.522148 1.309577 2.334683 8 1 0 -0.522150 -1.309587 2.334678 9 1 0 -0.706934 -2.408438 0.144621 10 1 0 -2.156590 -1.165392 -1.560431 11 1 0 -2.156594 1.165403 -1.560423 12 1 0 -0.706929 2.408438 0.144632 13 1 0 -2.901634 -1.155857 0.039413 14 1 0 -2.901632 1.155858 0.039424 15 6 0 0.427687 -0.779336 -0.802618 16 6 0 0.427687 0.779338 -0.802617 17 6 0 2.325409 0.000000 0.335043 18 1 0 3.388314 -0.000001 0.058531 19 1 0 2.107007 0.000001 1.412247 20 8 0 1.722442 -1.152076 -0.283277 21 8 0 1.722445 1.152075 -0.283279 22 1 0 0.404802 -1.233759 -1.810824 23 1 0 0.404799 1.233764 -1.810820 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270265 1.1691506 1.0616817 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134423847269 1.267407110278 2.777341951086 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.134423847269 1.267407110278 2.777341951086 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.134423847269 1.267407110278 2.777341951086 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134423847269 1.267407110278 2.777341951086 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.134425502937 -1.267420501769 2.777336281908 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.134425502937 -1.267420501769 2.777336281908 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.134425502937 -1.267420501769 2.777336281908 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.134425502937 -1.267420501769 2.777336281908 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.368001211916 -2.461132175589 0.187005523611 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.368001211916 -2.461132175589 0.187005523611 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.368001211916 -2.461132175589 0.187005523611 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.368001211916 -2.461132175589 0.187005523611 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.855574424610 -1.461249962482 -1.013548826968 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.855574424610 -1.461249962482 -1.013548826968 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.855574424610 -1.461249962482 -1.013548826968 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.855574424610 -1.461249962482 -1.013548826968 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.855574694466 1.461258745179 -1.013539378337 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.855574694466 1.461258745179 -1.013539378337 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.855574694466 1.461258745179 -1.013539378337 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.855574694466 1.461258745179 -1.013539378337 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.367997886971 2.461131969045 0.187016861968 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.367997886971 2.461131969045 0.187016861968 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.367997886971 2.461131969045 0.187016861968 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.367997886971 2.461131969045 0.187016861968 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.986717295026 2.474741811861 4.411911592331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.986717295026 2.474741811861 4.411911592331 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.986720617456 -2.474760845253 4.411902143700 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.986720617456 -2.474760845253 4.411902143700 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.335911579454 -4.551288328344 0.273294198291 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.335911579454 -4.551288328344 0.273294198291 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.075364623250 -2.202272070718 -2.948787124038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.075364623250 -2.202272070718 -2.948787124038 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.075372588859 2.202292151181 -2.948772006229 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.075372588859 2.202292151181 -2.948772006229 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.335902971329 4.551288127727 0.273314985279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.335902971329 4.551288127727 0.273314985279 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.483293741863 -2.184253662045 0.074479891303 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.483293741863 -2.184253662045 0.074479891303 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.483290365787 2.184254585239 0.074500678290 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.483290365787 2.184254585239 0.074500678290 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.808211090902 -1.472731507825 -1.516728094097 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 0.808211090902 -1.472731507825 -1.516728094097 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 0.808211090902 -1.472731507825 -1.516728094097 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.808211090902 -1.472731507825 -1.516728094097 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.808210818926 1.472735482624 -1.516726204371 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 0.808210818926 1.472735482624 -1.516726204371 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 0.808210818926 1.472735482624 -1.516726204371 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.808210818926 1.472735482624 -1.516726204371 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.394385811266 0.000000428810 0.633139627968 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.394385811266 0.000000428810 0.633139627968 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.394385811266 0.000000428810 0.633139627968 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.394385811266 0.000000428810 0.633139627968 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.402985166541 -0.000001275448 0.110607675511 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.402985166541 -0.000001275448 0.110607675511 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 3.981665844391 0.000002280427 2.668760177217 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 3.981665844391 0.000002280427 2.668760177217 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.254943515126 -2.177107800673 -0.535315834518 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.254943515126 -2.177107800673 -0.535315834518 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.254943515126 -2.177107800673 -0.535315834518 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.254943515126 -2.177107800673 -0.535315834518 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.254948782249 2.177106558142 -0.535319613971 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 3.254948782249 2.177106558142 -0.535319613971 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 3.254948782249 2.177106558142 -0.535319613971 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.254948782249 2.177106558142 -0.535319613971 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.764964787644 -2.331466530303 -3.421961319629 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.764964787644 -2.331466530303 -3.421961319629 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.764958687903 2.331476166293 -3.421953760725 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.764958687903 2.331476166293 -3.421953760725 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4235287479 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580889084 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49655 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12094 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14090 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23267 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28710 0.30584 0.34320 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53520 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74871 Alpha virt. eigenvalues -- 0.79251 0.80422 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97226 0.98341 1.01667 Alpha virt. eigenvalues -- 1.06258 1.10895 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39413 1.39424 1.47814 1.48991 1.50926 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68479 1.70443 Alpha virt. eigenvalues -- 1.70814 1.71075 1.74901 1.75289 1.76033 Alpha virt. eigenvalues -- 1.80425 1.82723 1.83031 1.86330 1.86758 Alpha virt. eigenvalues -- 1.92185 1.95441 1.96255 1.96589 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03322 2.05964 2.06126 2.10109 Alpha virt. eigenvalues -- 2.10352 2.13538 2.20953 2.22000 2.22768 Alpha virt. eigenvalues -- 2.24046 2.27075 2.29014 2.30067 2.36065 Alpha virt. eigenvalues -- 2.39367 2.40478 2.43591 2.43875 2.46804 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61451 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69378 2.69575 2.70090 2.74811 Alpha virt. eigenvalues -- 2.77601 2.84217 2.86887 2.89217 2.92712 Alpha virt. eigenvalues -- 2.97418 3.13482 4.00084 4.17351 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42967 4.43200 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 1 1 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 2 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00058 3 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00004 4 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 6 3S -0.00017 0.00024 0.00100 -0.00004 -0.00293 7 3PX -0.00003 0.00003 0.00004 -0.00002 -0.00005 8 3PY 0.00007 -0.00007 0.00010 -0.00043 0.00226 9 3PZ 0.00004 -0.00019 -0.00053 -0.00039 0.00102 10 4XX 0.00004 -0.00001 -0.00011 -0.00009 0.00016 11 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 12 4ZZ 0.00003 0.00000 -0.00002 -0.00008 0.00015 13 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 14 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 15 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 16 2 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 17 2S -0.00001 -0.00006 -0.00013 -0.00027 -0.00058 18 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00004 19 2PY 0.00001 -0.00004 -0.00004 -0.00007 0.00006 20 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 21 3S 0.00017 0.00024 0.00100 -0.00004 0.00293 22 3PX 0.00003 0.00003 0.00004 -0.00002 0.00005 23 3PY 0.00007 0.00007 -0.00010 0.00043 0.00226 24 3PZ -0.00004 -0.00019 -0.00053 -0.00039 -0.00102 25 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 26 4YY -0.00004 0.00000 -0.00005 -0.00009 -0.00020 27 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 28 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 29 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 30 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 31 3 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 32 2S -0.00006 0.00007 0.00020 -0.00024 -0.00047 33 2PX -0.00005 0.00005 -0.00003 -0.00007 0.00021 34 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 35 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 36 3S -0.00014 -0.00003 -0.00135 0.00343 0.00608 37 3PX 0.00022 -0.00033 -0.00021 0.00181 0.00276 38 3PY 0.00002 -0.00016 -0.00075 0.00049 0.00163 39 3PZ 0.00008 -0.00025 -0.00046 -0.00055 -0.00020 40 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 41 4YY -0.00003 0.00001 0.00002 -0.00012 -0.00021 42 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 43 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00008 44 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 46 4 C 1S -0.00002 0.00002 -0.00001 -0.00007 -0.00007 47 2S -0.00011 0.00010 -0.00005 -0.00016 -0.00019 48 2PX -0.00003 0.00003 0.00001 -0.00010 -0.00014 49 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 50 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 51 3S 0.00065 -0.00049 0.00020 0.00045 0.00042 52 3PX 0.00043 -0.00026 0.00024 0.00040 0.00083 53 3PY 0.00008 0.00007 0.00011 -0.00009 -0.00040 54 3PZ -0.00012 0.00002 -0.00002 -0.00040 -0.00080 55 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 56 4YY -0.00003 0.00004 -0.00002 -0.00005 -0.00008 57 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 58 4XY 0.00000 0.00002 0.00001 -0.00002 0.00003 59 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00005 60 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 61 5 C 1S 0.00002 0.00002 -0.00001 -0.00007 0.00007 62 2S 0.00011 0.00009 -0.00005 -0.00016 0.00019 63 2PX 0.00003 0.00003 0.00001 -0.00010 0.00014 64 2PY 0.00001 -0.00002 0.00002 0.00002 0.00004 65 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 66 3S -0.00067 -0.00047 0.00020 0.00045 -0.00042 67 3PX -0.00044 -0.00025 0.00024 0.00040 -0.00083 68 3PY 0.00008 -0.00007 -0.00011 0.00009 -0.00040 69 3PZ 0.00012 0.00001 -0.00002 -0.00040 0.00080 70 4XX 0.00001 0.00002 0.00003 0.00001 0.00000 71 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 72 4ZZ 0.00003 0.00005 -0.00001 -0.00005 0.00008 73 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 74 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 75 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 76 6 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 77 2S 0.00006 0.00007 0.00020 -0.00024 0.00047 78 2PX 0.00005 0.00005 -0.00003 -0.00007 -0.00021 79 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 80 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 81 3S 0.00014 -0.00004 -0.00135 0.00343 -0.00608 82 3PX -0.00023 -0.00033 -0.00021 0.00181 -0.00276 83 3PY 0.00003 0.00016 0.00075 -0.00049 0.00163 84 3PZ -0.00008 -0.00025 -0.00046 -0.00055 0.00020 85 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 86 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 87 4ZZ 0.00001 0.00002 0.00004 -0.00025 0.00026 88 4XY 0.00002 0.00003 0.00003 -0.00002 0.00008 89 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 90 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 91 7 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 92 2S 0.00001 0.00009 0.00000 0.00027 -0.00062 93 8 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 94 2S -0.00001 0.00009 0.00000 0.00027 0.00062 95 9 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 96 2S 0.00003 -0.00006 -0.00021 0.00005 0.00002 97 10 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00010 98 2S -0.00004 0.00004 0.00000 -0.00036 -0.00049 99 11 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00010 100 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 101 12 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 102 2S -0.00003 -0.00006 -0.00021 0.00005 -0.00002 103 13 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 104 2S 0.00013 -0.00006 0.00009 0.00041 0.00059 105 14 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 106 2S -0.00013 -0.00006 0.00009 0.00041 -0.00059 107 15 C 1S -0.00001 0.00000 -0.00021 0.70217 0.70265 108 2S -0.00009 0.00014 -0.00042 0.03506 0.03644 109 2PX -0.00024 0.00020 -0.00001 0.00037 0.00025 110 2PY 0.00009 -0.00009 -0.00015 0.00010 -0.00003 111 2PZ -0.00010 0.00006 -0.00003 0.00039 0.00046 112 3S 0.00153 -0.00114 0.00127 -0.01064 -0.02558 113 3PX 0.00131 -0.00073 0.00063 0.00022 -0.00001 114 3PY -0.00027 0.00038 0.00049 0.00072 -0.00485 115 3PZ 0.00039 -0.00006 0.00088 -0.00159 -0.00470 116 4XX -0.00019 0.00014 0.00008 -0.00613 -0.00585 117 4YY -0.00010 0.00001 -0.00008 -0.00639 -0.00577 118 4ZZ -0.00005 0.00003 -0.00008 -0.00607 -0.00569 119 4XY 0.00006 -0.00008 0.00004 -0.00005 0.00001 120 4XZ -0.00006 0.00005 0.00013 0.00006 0.00004 121 4YZ 0.00003 -0.00004 0.00001 0.00012 -0.00001 122 16 C 1S 0.00001 0.00000 -0.00021 0.70230 -0.70253 123 2S 0.00009 0.00014 -0.00042 0.03507 -0.03644 124 2PX 0.00024 0.00019 -0.00001 0.00037 -0.00025 125 2PY 0.00009 0.00009 0.00015 -0.00010 -0.00003 126 2PZ 0.00010 0.00006 -0.00003 0.00039 -0.00046 127 3S -0.00156 -0.00110 0.00127 -0.01064 0.02558 128 3PX -0.00133 -0.00070 0.00063 0.00022 0.00001 129 3PY -0.00028 -0.00038 -0.00049 -0.00072 -0.00485 130 3PZ -0.00039 -0.00005 0.00088 -0.00159 0.00470 131 4XX 0.00020 0.00013 0.00008 -0.00613 0.00585 132 4YY 0.00010 0.00001 -0.00008 -0.00639 0.00577 133 4ZZ 0.00005 0.00003 -0.00008 -0.00607 0.00569 134 4XY 0.00006 0.00007 -0.00004 0.00005 0.00001 135 4XZ 0.00006 0.00005 0.00013 0.00006 -0.00004 136 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 137 17 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 138 2S 0.00000 0.00033 0.04861 -0.00070 0.00000 139 2PX 0.00000 -0.00017 -0.00070 0.00006 0.00000 140 2PY 0.00041 -0.00001 0.00000 0.00000 0.00018 141 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 142 3S -0.00004 -0.00294 -0.01442 0.00287 0.00000 143 3PX 0.00001 0.00057 0.00115 -0.00176 0.00000 144 3PY -0.00111 0.00001 0.00000 0.00000 0.00002 145 3PZ 0.00001 0.00079 0.00023 -0.00023 0.00000 146 4XX 0.00000 0.00012 -0.00870 0.00004 0.00000 147 4YY 0.00001 0.00041 -0.00876 -0.00007 0.00000 148 4ZZ 0.00000 0.00013 -0.00873 -0.00012 0.00000 149 4XY -0.00014 0.00000 0.00000 0.00000 -0.00001 150 4XZ 0.00000 0.00009 -0.00003 0.00019 0.00000 151 4YZ -0.00018 0.00000 0.00000 0.00000 0.00002 152 18 H 1S 0.00000 0.00018 -0.00020 0.00000 0.00000 153 2S 0.00000 0.00011 0.00232 0.00038 0.00000 154 19 H 1S 0.00000 0.00015 -0.00003 -0.00020 0.00000 155 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 156 20 O 1S -0.69277 0.71102 -0.00010 -0.00007 -0.00018 157 2S -0.01791 0.01844 -0.00015 -0.00012 -0.00066 158 2PX 0.00024 -0.00024 -0.00009 0.00008 0.00006 159 2PY -0.00056 0.00055 -0.00002 0.00000 -0.00002 160 2PZ -0.00007 0.00009 -0.00005 0.00006 -0.00001 161 3S -0.00918 0.00939 0.00201 0.00122 0.00548 162 3PX 0.00036 -0.00019 0.00064 -0.00060 -0.00151 163 3PY -0.00021 0.00040 0.00003 -0.00034 0.00063 164 3PZ 0.00008 -0.00006 0.00033 -0.00035 -0.00001 165 4XX 0.00575 -0.00588 -0.00025 -0.00036 -0.00055 166 4YY 0.00573 -0.00596 -0.00052 -0.00004 -0.00048 167 4ZZ 0.00573 -0.00587 -0.00010 -0.00017 -0.00041 168 4XY 0.00001 0.00001 -0.00015 0.00008 0.00009 169 4XZ 0.00000 -0.00004 -0.00016 -0.00020 -0.00026 170 4YZ 0.00003 -0.00002 -0.00023 0.00000 0.00009 171 21 O 1S 0.71102 0.69277 -0.00010 -0.00007 0.00018 172 2S 0.01838 0.01797 -0.00015 -0.00012 0.00066 173 2PX -0.00025 -0.00024 -0.00009 0.00008 -0.00006 174 2PY -0.00058 -0.00053 0.00002 0.00000 -0.00002 175 2PZ 0.00007 0.00009 -0.00005 0.00006 0.00001 176 3S 0.00942 0.00915 0.00201 0.00122 -0.00548 177 3PX -0.00036 -0.00018 0.00064 -0.00060 0.00151 178 3PY -0.00022 -0.00040 -0.00003 0.00034 0.00063 179 3PZ -0.00008 -0.00006 0.00033 -0.00035 0.00001 180 4XX -0.00590 -0.00573 -0.00025 -0.00036 0.00055 181 4YY -0.00589 -0.00581 -0.00052 -0.00004 0.00048 182 4ZZ -0.00588 -0.00572 -0.00010 -0.00017 0.00041 183 4XY 0.00001 -0.00001 0.00015 -0.00008 0.00009 184 4XZ 0.00000 -0.00004 -0.00016 -0.00020 0.00026 185 4YZ 0.00003 0.00002 0.00023 0.00000 0.00009 186 22 H 1S 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-0.00003 0.00014 16 2 C 1S -0.00784 0.00825 -0.00114 -0.00093 0.70189 17 2S -0.00022 0.00019 -0.00037 -0.00049 0.03498 18 2PX 0.00004 -0.00003 0.00005 0.00000 0.00008 19 2PY -0.00007 0.00000 -0.00009 0.00004 -0.00011 20 2PZ 0.00024 0.00001 0.00011 0.00014 -0.00031 21 3S -0.01080 0.00324 0.00053 0.00294 -0.00753 22 3PX 0.00054 -0.00005 -0.00013 -0.00025 -0.00015 23 3PY -0.00116 -0.00056 0.00034 0.00151 0.00036 24 3PZ 0.00627 -0.00147 -0.00060 -0.00138 0.00132 25 4XX 0.00012 -0.00022 -0.00009 -0.00009 -0.00664 26 4YY 0.00011 -0.00011 -0.00008 -0.00013 -0.00652 27 4ZZ 0.00008 -0.00021 -0.00007 -0.00007 -0.00655 28 4XY 0.00002 -0.00003 -0.00004 -0.00005 -0.00001 29 4XZ -0.00002 0.00000 0.00008 0.00008 0.00004 30 4YZ 0.00011 -0.00017 0.00004 -0.00003 -0.00014 31 3 C 1S -0.70118 0.70348 -0.01226 -0.01206 -0.00836 32 2S -0.03787 0.03557 -0.00074 -0.00073 -0.00038 33 2PX 0.00011 -0.00001 0.00008 -0.00011 -0.00003 34 2PY -0.00083 0.00023 -0.00002 0.00002 0.00002 35 2PZ 0.00004 0.00002 0.00001 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0.000595 -0.002447 -0.037342 0.004491 -0.000131 14 H 0.000595 -0.000019 -0.000131 0.004491 -0.037342 -0.002447 15 C 0.000100 0.002318 -0.035642 -0.004650 0.001407 0.005011 16 C 0.002318 0.000100 0.005011 0.001407 -0.004650 -0.035642 17 C -0.000157 -0.000157 -0.000358 -0.000004 -0.000004 -0.000358 18 H -0.000003 -0.000003 -0.000002 0.000000 0.000000 -0.000002 19 H 0.000419 0.000419 0.000106 -0.000003 -0.000003 0.000106 20 O -0.000030 0.000197 0.000563 0.000057 0.000001 -0.000059 21 O 0.000197 -0.000030 -0.000059 0.000001 0.000057 0.000563 22 H 0.000017 -0.000168 -0.003873 0.005100 -0.000351 -0.000145 23 H -0.000168 0.000017 -0.000145 -0.000351 0.005100 -0.003873 13 14 15 16 17 18 1 C 0.002185 -0.004830 -0.027357 -0.026568 -0.000448 0.000436 2 C -0.004830 0.002185 -0.026568 -0.027357 -0.000448 0.000436 3 C -0.025617 0.001584 0.340650 -0.047075 -0.000433 -0.000393 4 C 0.365772 -0.031501 -0.036239 -0.015262 -0.000067 0.000013 5 C -0.031501 0.365772 -0.015262 -0.036239 -0.000067 0.000013 6 C 0.001584 -0.025617 -0.047075 0.340650 -0.000433 -0.000393 7 H -0.000019 0.000595 0.000100 0.002318 -0.000157 -0.000003 8 H 0.000595 -0.000019 0.002318 0.000100 -0.000157 -0.000003 9 H -0.002447 -0.000131 -0.035642 0.005011 -0.000358 -0.000002 10 H -0.037342 0.004491 -0.004650 0.001407 -0.000004 0.000000 11 H 0.004491 -0.037342 0.001407 -0.004650 -0.000004 0.000000 12 H -0.000131 -0.002447 0.005011 -0.035642 -0.000358 -0.000002 13 H 0.590344 -0.010915 0.003857 0.000212 0.000002 0.000000 14 H -0.010915 0.590344 0.000212 0.003857 0.000002 0.000000 15 C 0.003857 0.000212 4.900737 0.324465 -0.054768 0.003501 16 C 0.000212 0.003857 0.324465 4.900737 -0.054768 0.003501 17 C 0.000002 0.000002 -0.054768 -0.054768 4.664984 0.363674 18 H 0.000000 0.000000 0.003501 0.003501 0.363674 0.608291 19 H 0.000002 0.000002 0.000781 0.000781 0.353341 -0.058011 20 O -0.000063 0.000001 0.239124 -0.036113 0.254597 -0.033406 21 O 0.000001 -0.000063 -0.036113 0.239124 0.254598 -0.033406 22 H -0.000217 0.000020 0.365941 -0.032268 0.006335 0.000139 23 H 0.000020 -0.000217 -0.032268 0.365941 0.006335 0.000139 19 20 21 22 23 1 C 0.001987 -0.001084 0.005853 0.000678 0.005473 2 C 0.001987 0.005853 -0.001084 0.005473 0.000678 3 C 0.002878 -0.050861 0.000026 -0.057028 0.002811 4 C -0.000109 0.002987 0.000216 0.000328 0.000281 5 C -0.000109 0.000216 0.002987 0.000281 0.000328 6 C 0.002878 0.000026 -0.050860 0.002811 -0.057028 7 H 0.000419 -0.000030 0.000197 0.000017 -0.000168 8 H 0.000419 0.000197 -0.000030 -0.000168 0.000017 9 H 0.000106 0.000563 -0.000059 -0.003873 -0.000145 10 H -0.000003 0.000057 0.000001 0.005100 -0.000351 11 H -0.000003 0.000001 0.000057 -0.000351 0.005100 12 H 0.000106 -0.000059 0.000563 -0.000145 -0.003873 13 H 0.000002 -0.000063 0.000001 -0.000217 0.000020 14 H 0.000002 0.000001 -0.000063 0.000020 -0.000217 15 C 0.000781 0.239124 -0.036113 0.365941 -0.032268 16 C 0.000781 -0.036113 0.239124 -0.032268 0.365941 17 C 0.353341 0.254597 0.254598 0.006335 0.006335 18 H -0.058011 -0.033406 -0.033406 0.000139 0.000139 19 H 0.656814 -0.049126 -0.049126 -0.000474 -0.000474 20 O -0.049126 8.276394 -0.048524 -0.042977 0.002221 21 O -0.049126 -0.048524 8.276393 0.002221 -0.042977 22 H -0.000474 -0.042977 0.002221 0.615803 -0.004907 23 H -0.000474 0.002221 -0.042977 -0.004907 0.615802 Mulliken charges: 1 1 C -0.115231 2 C -0.115231 3 C -0.143834 4 C -0.274510 5 C -0.274509 6 C -0.143834 7 H 0.133436 8 H 0.133436 9 H 0.131513 10 H 0.134998 11 H 0.134998 12 H 0.131513 13 H 0.144016 14 H 0.144016 15 C 0.127840 16 C 0.127841 17 C 0.208599 18 H 0.145475 19 H 0.134937 20 O -0.519994 21 O -0.519994 22 H 0.137262 23 H 0.137262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018204 2 C 0.018205 3 C -0.012321 4 C 0.004504 5 C 0.004504 6 C -0.012322 15 C 0.265102 16 C 0.265103 17 C 0.489011 20 O -0.519994 21 O -0.519994 Electronic spatial extent (au): = 1341.4493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7064 Y= 0.0000 Z= 0.1966 Tot= 1.7177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1539 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= 2.0698 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1992 YY= -1.7586 ZZ= 2.9578 XY= 0.0000 XZ= 2.0698 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7801 YYY= 0.0000 ZZZ= -1.9852 XYY= -6.9838 XXY= 0.0000 XXZ= 3.5927 XZZ= 5.4078 YZZ= 0.0000 YYZ= 1.8680 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7438 YYYY= -449.8659 ZZZZ= -349.8596 XXXY= 0.0000 XXXZ= 5.3196 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.1397 ZZZY= 0.0000 XXYY= -251.3967 XXZZ= -221.3077 YYZZ= -127.8327 XXYZ= 0.0000 YYXZ= -1.2543 ZZXY= 0.0000 N-N= 6.734235287479D+02 E-N=-2.512065903478D+03 KE= 4.958027373598D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143382 29.026989 2 O -19.143378 29.026826 3 O -10.270607 15.889598 4 O -10.239831 15.887615 5 O -10.239652 15.895894 6 O -10.194622 15.894946 7 O -10.194595 15.886115 8 O -10.189193 15.882903 9 O -10.189002 15.889559 10 O -10.184175 15.875338 11 O -10.183340 15.888554 12 O -1.062299 2.255738 13 O -0.975051 2.721611 14 O -0.862055 1.367308 15 O -0.749316 1.503030 16 O -0.749016 1.588144 17 O -0.740854 1.500469 18 O -0.635642 1.702973 19 O -0.608709 1.633415 20 O -0.593041 1.371600 21 O -0.591996 1.505015 22 O -0.525716 0.966614 23 O -0.496554 1.162351 24 O -0.496076 1.535608 25 O -0.476914 1.404615 26 O -0.461077 1.153628 27 O -0.430349 1.516089 28 O -0.424519 1.176422 29 O -0.412460 1.269265 30 O -0.399823 1.305350 31 O -0.388166 1.491406 32 O -0.380016 1.268793 33 O -0.375241 1.496504 34 O -0.349135 1.575600 35 O -0.341693 1.546150 36 O -0.317051 2.237321 37 O -0.306494 1.454046 38 O -0.304426 1.567170 39 O -0.263317 1.625498 40 O -0.254037 2.189480 41 O -0.232297 1.765815 42 V 0.014652 1.386308 43 V 0.076409 0.914686 44 V 0.090377 1.350032 45 V 0.118449 0.915371 46 V 0.120944 1.817260 47 V 0.138024 1.108718 48 V 0.138627 1.076036 49 V 0.140896 1.175050 50 V 0.159235 1.440243 51 V 0.160339 1.268310 52 V 0.164349 1.640220 53 V 0.181108 1.309794 54 V 0.183457 1.195487 55 V 0.193299 1.293621 56 V 0.203018 1.864229 57 V 0.209771 1.606418 58 V 0.220322 1.616144 59 V 0.225136 1.274986 60 V 0.232672 2.130763 61 V 0.239157 1.404540 62 V 0.253657 1.723528 63 V 0.287098 2.017740 64 V 0.305838 2.090862 65 V 0.343196 1.933144 66 V 0.408034 2.410653 67 V 0.412390 1.918252 68 V 0.482746 1.607612 69 V 0.506958 2.122413 70 V 0.526590 1.946953 71 V 0.533429 1.863201 72 V 0.535196 2.535951 73 V 0.560567 2.158492 74 V 0.565131 2.150266 75 V 0.580684 1.931199 76 V 0.598616 2.466567 77 V 0.604583 2.211989 78 V 0.615489 2.524668 79 V 0.636346 2.137660 80 V 0.642308 2.751912 81 V 0.655597 2.567423 82 V 0.685630 2.595808 83 V 0.686646 2.198767 84 V 0.706731 2.309866 85 V 0.730991 2.093318 86 V 0.748715 2.239171 87 V 0.792505 2.422603 88 V 0.804224 2.459429 89 V 0.819108 2.390639 90 V 0.821388 2.792954 91 V 0.840747 2.596881 92 V 0.842288 2.616837 93 V 0.850296 2.702203 94 V 0.852733 2.619102 95 V 0.859691 2.396016 96 V 0.867689 2.727237 97 V 0.885343 2.435806 98 V 0.891054 2.855564 99 V 0.900763 2.620501 100 V 0.915171 2.574329 101 V 0.933402 2.636533 102 V 0.947346 2.710850 103 V 0.952838 2.742673 104 V 0.972258 2.646011 105 V 0.983412 2.472664 106 V 1.016671 2.588840 107 V 1.062582 2.431447 108 V 1.108949 2.953693 109 V 1.115769 2.582021 110 V 1.144390 2.617841 111 V 1.173011 2.460251 112 V 1.190631 2.700104 113 V 1.213619 2.298728 114 V 1.262721 2.376107 115 V 1.282977 2.652581 116 V 1.303548 2.449389 117 V 1.394127 2.986300 118 V 1.394242 2.855530 119 V 1.478137 2.625459 120 V 1.489911 2.640378 121 V 1.509256 2.693662 122 V 1.585383 2.838677 123 V 1.621981 2.816920 124 V 1.643413 2.805940 125 V 1.684788 2.915512 126 V 1.704426 2.920820 127 V 1.708143 3.022670 128 V 1.710746 3.001730 129 V 1.749013 3.081675 130 V 1.752894 3.012477 131 V 1.760334 3.012264 132 V 1.804252 3.119749 133 V 1.827234 3.129021 134 V 1.830311 3.007387 135 V 1.863303 3.133843 136 V 1.867578 3.529047 137 V 1.921851 3.403065 138 V 1.954414 3.383501 139 V 1.962554 3.270993 140 V 1.965895 3.687101 141 V 1.984667 3.646796 142 V 2.026460 3.626876 143 V 2.033225 3.577946 144 V 2.059641 3.697554 145 V 2.061256 3.435433 146 V 2.101088 3.471446 147 V 2.103516 3.448339 148 V 2.135383 3.676611 149 V 2.209532 3.849318 150 V 2.219999 3.608395 151 V 2.227676 3.693752 152 V 2.240456 3.931203 153 V 2.270751 3.666343 154 V 2.290143 3.603358 155 V 2.300673 3.686037 156 V 2.360653 3.795560 157 V 2.393667 3.832387 158 V 2.404776 3.767031 159 V 2.435907 3.868940 160 V 2.438750 3.878753 161 V 2.468038 3.905485 162 V 2.477892 3.933409 163 V 2.542281 4.019854 164 V 2.594182 4.087608 165 V 2.614510 4.250334 166 V 2.657463 4.208840 167 V 2.663083 4.129378 168 V 2.693782 4.168845 169 V 2.695749 4.199908 170 V 2.700901 4.188357 171 V 2.748109 4.372074 172 V 2.776008 4.305873 173 V 2.842174 4.448656 174 V 2.868866 4.656321 175 V 2.892166 4.605708 176 V 2.927125 4.640468 177 V 2.974184 4.520308 178 V 3.134824 5.056649 179 V 4.000836 10.711697 180 V 4.173511 10.585714 181 V 4.180509 10.210350 182 V 4.268644 10.215490 183 V 4.300147 10.339912 184 V 4.429671 10.541555 185 V 4.432000 10.746356 186 V 4.564374 10.571723 187 V 4.566314 10.657344 188 V 4.719087 11.136519 189 V 4.982371 11.915073 Total kinetic energy from orbitals= 4.958027373598D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443477 0.003019566 -0.006774426 2 6 -0.000443344 -0.003019799 -0.006774195 3 6 0.001140277 0.001542861 -0.004366670 4 6 0.008725201 0.008365243 -0.000683531 5 6 0.008725172 -0.008365167 -0.000683166 6 6 0.001140129 -0.001542865 -0.004366968 7 1 -0.000525133 0.000149661 0.007337657 8 1 -0.000525123 -0.000149564 0.007337507 9 1 -0.000212728 -0.008753010 -0.001314026 10 1 -0.001663778 -0.000834615 0.002905987 11 1 -0.001663867 0.000834487 0.002905903 12 1 -0.000212607 0.008753159 -0.001314042 13 1 -0.005076373 -0.001275061 -0.003089784 14 1 -0.005076424 0.001275063 -0.003089915 15 6 -0.013406344 0.006355286 0.003680991 16 6 -0.013406585 -0.006354869 0.003682477 17 6 0.020027683 0.000000207 -0.023115882 18 1 0.001550431 0.000000056 0.008277865 19 1 -0.007759043 0.000000045 -0.001546849 20 8 -0.002095284 -0.012019998 0.005371198 21 8 -0.002094697 0.012019515 0.005370899 22 1 0.006648009 -0.005531297 0.005124854 23 1 0.006647906 0.005531096 0.005124115 ------------------------------------------------------------------- Cartesian Forces: Max 0.023115882 RMS 0.006489303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013944880 RMS 0.002958278 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00622 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06870 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12317 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20528 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33779 Eigenvalues --- 0.33873 0.35849 0.36050 0.36215 0.36215 Eigenvalues --- 0.39017 0.39106 0.50956 RFO step: Lambda=-7.61200002D-03 EMin= 3.63940778D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204626 RMS(Int)= 0.00079934 Iteration 2 RMS(Cart)= 0.00077162 RMS(Int)= 0.00031596 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 -0.00474 0.00000 -0.01005 -0.01038 2.52445 R2 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R3 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R4 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R5 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R6 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R7 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R8 2.93522 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R9 2.92251 0.00292 0.00000 0.01427 0.01425 2.93675 R10 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R11 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R12 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R13 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R14 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R15 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R16 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R17 2.94547 -0.00408 0.00000 -0.01631 -0.01613 2.92933 R18 2.72870 -0.00600 0.00000 -0.01528 -0.01533 2.71337 R19 2.09027 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R20 2.72870 -0.00600 0.00000 -0.01528 -0.01533 2.71338 R21 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R22 2.07545 -0.00358 0.00000 -0.01035 -0.01035 2.06510 R23 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R24 2.72092 -0.01394 0.00000 -0.03393 -0.03379 2.68713 R25 2.72092 -0.01394 0.00000 -0.03393 -0.03379 2.68713 A1 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A2 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A3 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A4 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A5 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A6 2.07706 0.00461 0.00000 0.03019 0.03018 2.10724 A7 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A8 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A9 1.90120 -0.00118 0.00000 0.00102 0.00109 1.90228 A10 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A11 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A12 1.92728 -0.00052 0.00000 -0.01256 -0.01264 1.91464 A13 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A14 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A15 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A16 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A17 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A18 1.85322 -0.00006 0.00000 0.00517 0.00512 1.85834 A19 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A20 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A21 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A22 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A23 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A24 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A25 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A26 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A27 1.90120 -0.00118 0.00000 0.00102 0.00109 1.90228 A28 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A29 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A30 1.92728 -0.00052 0.00000 -0.01256 -0.01264 1.91464 A31 1.91425 0.00012 0.00000 -0.00346 -0.00358 1.91067 A32 1.94885 0.00294 0.00000 0.03686 0.03676 1.98561 A33 1.95561 -0.00292 0.00000 -0.03974 -0.04119 1.91442 A34 1.83189 -0.00147 0.00000 0.00239 0.00215 1.83404 A35 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96311 A36 1.81350 0.00193 0.00000 0.04131 0.04210 1.85560 A37 1.91425 0.00012 0.00000 -0.00346 -0.00357 1.91067 A38 1.94885 0.00294 0.00000 0.03686 0.03676 1.98561 A39 1.95561 -0.00292 0.00000 -0.03974 -0.04118 1.91442 A40 1.83189 -0.00147 0.00000 0.00240 0.00215 1.83404 A41 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96312 A42 1.81350 0.00193 0.00000 0.04131 0.04210 1.85560 A43 2.02534 -0.00739 0.00000 -0.07087 -0.07085 1.95449 A44 1.87252 0.00105 0.00000 0.01729 0.01662 1.88913 A45 1.87252 0.00105 0.00000 0.01729 0.01662 1.88913 A46 1.91522 0.00088 0.00000 0.00913 0.00886 1.92408 A47 1.91523 0.00088 0.00000 0.00913 0.00886 1.92408 A48 1.85504 0.00453 0.00000 0.02618 0.02585 1.88090 A49 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88984 A50 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88984 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14140 -0.00007 0.00000 0.00233 0.00225 -3.13953 D3 -3.14140 0.00007 0.00000 -0.00233 -0.00225 3.13953 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00626 0.00105 0.00000 0.00764 0.00769 1.01395 D6 -3.12909 0.00028 0.00000 0.00531 0.00538 -3.12371 D7 -0.98949 -0.00082 0.00000 -0.00798 -0.00801 -0.99751 D8 -2.13550 0.00098 0.00000 0.00978 0.00983 -2.12567 D9 0.01233 0.00022 0.00000 0.00745 0.00753 0.01985 D10 2.15192 -0.00089 0.00000 -0.00584 -0.00587 2.14606 D11 -1.00626 -0.00105 0.00000 -0.00764 -0.00769 -1.01395 D12 3.12909 -0.00028 0.00000 -0.00531 -0.00538 3.12371 D13 0.98949 0.00082 0.00000 0.00798 0.00801 0.99751 D14 2.13551 -0.00098 0.00000 -0.00978 -0.00983 2.12567 D15 -0.01233 -0.00022 0.00000 -0.00745 -0.00753 -0.01985 D16 -2.15192 0.00089 0.00000 0.00584 0.00587 -2.14605 D17 0.95547 0.00018 0.00000 0.00517 0.00522 0.96069 D18 3.09393 -0.00029 0.00000 -0.00642 -0.00624 3.08769 D19 -1.15810 -0.00044 0.00000 -0.00524 -0.00512 -1.16322 D20 3.10878 0.00081 0.00000 0.01124 0.01112 3.11990 D21 -1.03595 0.00034 0.00000 -0.00034 -0.00034 -1.03629 D22 0.99521 0.00019 0.00000 0.00083 0.00078 0.99599 D23 -1.07408 0.00014 0.00000 -0.00585 -0.00608 -1.08016 D24 1.06438 -0.00033 0.00000 -0.01744 -0.01754 1.04684 D25 3.09554 -0.00048 0.00000 -0.01627 -0.01641 3.07912 D26 -0.93851 -0.00086 0.00000 -0.00919 -0.00915 -0.94765 D27 1.08456 -0.00085 0.00000 0.01339 0.01353 1.09808 D28 3.11077 0.00161 0.00000 0.06357 0.06291 -3.10950 D29 1.07151 0.00100 0.00000 0.01072 0.01087 1.08238 D30 3.09458 0.00101 0.00000 0.03330 0.03354 3.12812 D31 -1.16239 0.00346 0.00000 0.08347 0.08293 -1.07946 D32 -3.09683 -0.00044 0.00000 -0.00524 -0.00513 -3.10196 D33 -1.07377 -0.00043 0.00000 0.01733 0.01754 -1.05622 D34 0.95245 0.00202 0.00000 0.06751 0.06693 1.01938 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.13354 -0.00110 0.00000 -0.01923 -0.01922 2.11431 D37 -2.10271 -0.00001 0.00000 -0.00347 -0.00341 -2.10612 D38 -2.13353 0.00110 0.00000 0.01923 0.01922 -2.11431 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.04694 0.00109 0.00000 0.01576 0.01581 2.06275 D41 2.10272 0.00001 0.00000 0.00347 0.00341 2.10613 D42 -2.04693 -0.00109 0.00000 -0.01576 -0.01581 -2.06274 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95547 -0.00018 0.00000 -0.00517 -0.00522 -0.96069 D45 -3.10878 -0.00081 0.00000 -0.01124 -0.01112 -3.11990 D46 1.07408 -0.00014 0.00000 0.00585 0.00608 1.08016 D47 -3.09393 0.00029 0.00000 0.00642 0.00624 -3.08769 D48 1.03594 -0.00034 0.00000 0.00034 0.00034 1.03629 D49 -1.06438 0.00033 0.00000 0.01744 0.01754 -1.04684 D50 1.15810 0.00044 0.00000 0.00525 0.00512 1.16321 D51 -0.99521 -0.00019 0.00000 -0.00083 -0.00078 -0.99600 D52 -3.09554 0.00048 0.00000 0.01627 0.01641 -3.07913 D53 0.93850 0.00086 0.00000 0.00919 0.00915 0.94765 D54 -1.08456 0.00085 0.00000 -0.01339 -0.01353 -1.09809 D55 -3.11078 -0.00161 0.00000 -0.06357 -0.06291 3.10950 D56 -1.07152 -0.00100 0.00000 -0.01072 -0.01087 -1.08239 D57 -3.09458 -0.00101 0.00000 -0.03330 -0.03354 -3.12812 D58 1.16239 -0.00346 0.00000 -0.08347 -0.08293 1.07946 D59 3.09683 0.00044 0.00000 0.00524 0.00513 3.10196 D60 1.07377 0.00043 0.00000 -0.01733 -0.01755 1.05622 D61 -0.95245 -0.00202 0.00000 -0.06751 -0.06693 -1.01938 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.09591 0.00271 0.00000 0.04310 0.04297 2.13888 D64 -2.21232 0.00402 0.00000 0.07969 0.07935 -2.13297 D65 -2.09590 -0.00271 0.00000 -0.04310 -0.04297 -2.13887 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 1.97496 0.00132 0.00000 0.03660 0.03638 2.01134 D68 2.21233 -0.00402 0.00000 -0.07970 -0.07935 2.13298 D69 -1.97495 -0.00132 0.00000 -0.03660 -0.03638 -2.01133 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.81342 -0.00154 0.00000 -0.03115 -0.03126 -1.84468 D72 0.25934 -0.00073 0.00000 -0.01459 -0.01432 0.24503 D73 2.35863 -0.00077 0.00000 -0.02824 -0.02900 2.32963 D74 1.81341 0.00154 0.00000 0.03115 0.03126 1.84467 D75 -0.25935 0.00073 0.00000 0.01459 0.01432 -0.24503 D76 -2.35864 0.00077 0.00000 0.02824 0.02901 -2.32963 D77 -2.42472 -0.00415 0.00000 -0.02295 -0.02335 -2.44807 D78 1.64397 0.00379 0.00000 0.04783 0.04799 1.69196 D79 -0.42581 -0.00030 0.00000 0.01730 0.01714 -0.40867 D80 2.42472 0.00415 0.00000 0.02295 0.02335 2.44807 D81 -1.64397 -0.00379 0.00000 -0.04783 -0.04799 -1.69196 D82 0.42581 0.00030 0.00000 -0.01730 -0.01714 0.40867 Item Value Threshold Converged? Maximum Force 0.013945 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178884 0.001800 NO RMS Displacement 0.032083 0.001200 NO Predicted change in Energy=-4.146876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621948 -0.667937 1.485444 2 6 0 0.621950 0.667944 1.485441 3 6 0 0.729511 1.291108 0.110463 4 6 0 2.041672 0.777029 -0.551337 5 6 0 2.041672 -0.777034 -0.551332 6 6 0 0.729509 -1.291108 0.110469 7 1 0 0.554323 -1.290352 2.373468 8 1 0 0.554326 1.290362 2.373463 9 1 0 0.708614 2.383648 0.145785 10 1 0 2.119912 1.169502 -1.573625 11 1 0 2.119915 -1.169514 -1.573617 12 1 0 0.708610 -2.383648 0.145796 13 1 0 2.903228 1.169705 -0.001129 14 1 0 2.903226 -1.169706 -0.001118 15 6 0 -0.435117 0.775067 -0.769032 16 6 0 -0.435117 -0.775069 -0.769030 17 6 0 -2.343634 0.000000 0.289893 18 1 0 -3.401486 0.000001 0.015712 19 1 0 -2.201669 -0.000001 1.375084 20 8 0 -1.734621 1.148697 -0.285946 21 8 0 -1.734623 -1.148697 -0.285948 22 1 0 -0.349559 1.193894 -1.777640 23 1 0 -0.349556 -1.193898 -1.777637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335881 0.000000 3 C 2.395830 1.513429 0.000000 4 C 2.872633 2.485151 1.556928 0.000000 5 C 2.485151 2.872633 2.537115 1.554064 0.000000 6 C 1.513429 2.395830 2.582216 2.537115 1.556928 7 H 1.086536 2.151299 3.437414 3.878242 3.321168 8 H 2.151299 1.086536 2.269770 3.321169 3.878241 9 H 3.333822 2.178493 1.093310 2.200965 3.500418 10 H 3.870140 3.442868 2.187272 1.097829 2.200047 11 H 3.442868 3.870140 3.289986 2.200047 1.097829 12 H 2.178493 3.333822 3.674985 3.500418 2.200965 13 H 3.284975 2.768733 2.179963 1.095080 2.198817 14 H 2.768730 3.284971 3.285284 2.198817 1.095080 15 C 2.877900 2.492291 1.547956 2.486339 2.931023 16 C 2.492292 2.877901 2.529615 2.931021 2.486339 17 C 3.266521 3.266523 3.338170 4.532368 4.532367 18 H 4.335237 4.335238 4.329096 5.527503 5.527503 19 H 2.903641 2.903644 3.443550 4.724491 4.724489 20 O 3.462860 2.987033 2.499874 3.803809 4.247265 21 O 2.987037 3.462865 3.490236 4.247265 3.803810 22 H 3.880458 3.445018 2.176873 2.719482 3.332623 23 H 3.445019 3.880458 3.302206 3.332618 2.719480 6 7 8 9 10 6 C 0.000000 7 H 2.269770 0.000000 8 H 3.437414 2.580714 0.000000 9 H 3.674985 4.299378 2.486288 0.000000 10 H 3.289984 4.907290 4.247961 2.534223 0.000000 11 H 2.187273 4.247960 4.907290 4.192025 2.339016 12 H 1.093310 2.486287 4.299378 4.767296 4.192023 13 H 3.285286 4.148246 3.342243 2.512284 1.756794 14 H 2.179962 3.342239 4.148241 4.179022 2.925449 15 C 2.529616 3.888477 3.334636 2.175441 2.707605 16 C 1.547956 3.334637 3.888478 3.481738 3.310121 17 C 3.338167 3.795319 3.795322 3.875406 4.976312 18 H 4.329094 4.782515 4.782517 4.753064 5.863409 19 H 3.443546 3.202697 3.202702 3.957613 5.360847 20 O 3.490233 4.273255 3.511667 2.771443 4.063986 21 O 2.499875 3.511671 4.273261 4.316626 4.678632 22 H 3.302208 4.921400 4.249467 2.496960 2.478004 23 H 2.176873 4.249467 4.921400 4.197394 3.424260 11 12 13 14 15 11 H 0.000000 12 H 2.534223 0.000000 13 H 2.925447 4.179025 0.000000 14 H 1.756795 2.512285 2.339411 0.000000 15 C 3.310127 3.481738 3.448182 3.939082 0.000000 16 C 2.707607 2.175441 3.939081 3.448182 1.550136 17 C 4.976314 3.875401 5.383537 5.383534 2.316137 18 H 5.863412 4.753061 6.412324 6.412323 3.164790 19 H 5.360847 3.957606 5.414992 5.414987 2.884210 20 O 4.678637 4.316623 4.646634 5.192855 1.435856 21 O 4.063987 2.771443 5.192857 4.646634 2.371277 22 H 3.424270 4.197396 3.706372 4.395821 1.095457 23 H 2.478005 2.496960 4.395817 3.706372 2.213917 16 17 18 19 20 16 C 0.000000 17 C 2.316137 0.000000 18 H 3.164790 1.092806 0.000000 19 H 2.884209 1.094437 1.813134 0.000000 20 O 2.371277 1.421968 2.046689 2.072838 0.000000 21 O 1.435856 1.421967 2.046689 2.072839 2.297393 22 H 2.213917 3.110694 3.735740 3.846474 2.036073 23 H 1.095457 3.110694 3.735742 3.846473 3.103433 21 22 23 21 O 0.000000 22 H 3.103430 0.000000 23 H 2.036072 2.387792 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631359 0.667937 1.479336 2 6 0 -0.631361 -0.667944 1.479333 3 6 0 -0.730747 -1.291108 0.103740 4 6 0 -2.038951 -0.777029 -0.565849 5 6 0 -2.038951 0.777034 -0.565843 6 6 0 -0.730745 1.291108 0.103746 7 1 0 -0.569014 1.290351 2.367747 8 1 0 -0.569016 -1.290362 2.367741 9 1 0 -0.710060 -2.383648 0.139185 10 1 0 -2.111113 -1.169502 -1.588583 11 1 0 -2.111116 1.169514 -1.588575 12 1 0 -0.710056 2.383648 0.139196 13 1 0 -2.903762 -1.169705 -0.020771 14 1 0 -2.903760 1.169706 -0.020760 15 6 0 0.439088 -0.775067 -0.768817 16 6 0 0.439088 0.775069 -0.768815 17 6 0 2.341278 0.000000 0.301434 18 1 0 3.400740 -0.000001 0.033546 19 1 0 2.192864 0.000000 1.385762 20 8 0 1.735698 -1.148697 -0.278015 21 8 0 1.735700 1.148697 -0.278017 22 1 0 0.359527 -1.193894 -1.777916 23 1 0 0.359525 1.193898 -1.777912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391938 1.1590118 1.0566816 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1478856105 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_final_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.003124 0.000000 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585294552 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052323 -0.003884627 -0.001276079 2 6 -0.000052302 0.003884567 -0.001276050 3 6 0.000114157 0.000417223 0.000885969 4 6 0.000730599 0.001048786 -0.000625490 5 6 0.000730599 -0.001048774 -0.000625391 6 6 0.000114119 -0.000417185 0.000885829 7 1 -0.000087068 0.001079446 0.000857553 8 1 -0.000087068 -0.001079395 0.000857526 9 1 0.000084512 0.000380040 -0.000025496 10 1 -0.000553697 -0.000229074 0.000030892 11 1 -0.000553731 0.000229051 0.000030875 12 1 0.000084538 -0.000380041 -0.000025495 13 1 -0.000693121 -0.000213407 0.000187309 14 1 -0.000693103 0.000213405 0.000187274 15 6 -0.005339905 0.002322772 0.001614968 16 6 -0.005340040 -0.002322843 0.001615217 17 6 0.007298350 0.000000221 -0.008429677 18 1 -0.002176804 -0.000000017 0.002023217 19 1 -0.002039640 -0.000000040 0.002533104 20 8 0.003075239 -0.005433539 0.001061815 21 8 0.003075431 0.005433401 0.001061802 22 1 0.001180616 -0.000408977 -0.000774787 23 1 0.001180644 0.000409005 -0.000774886 ------------------------------------------------------------------- Cartesian Forces: Max 0.008429677 RMS 0.002241602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005066878 RMS 0.000916467 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3729D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08345 Eigenvalues --- 0.08369 0.08823 0.09278 0.09752 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20625 0.23439 0.24219 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28052 Eigenvalues --- 0.30104 0.32000 0.32905 0.32975 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35909 0.36215 0.36248 Eigenvalues --- 0.38991 0.39050 0.51772 RFO step: Lambda=-5.08815877D-04 EMin= 3.65913400D-03 Quartic linear search produced a step of 0.16915. Iteration 1 RMS(Cart)= 0.00719027 RMS(Int)= 0.00008111 Iteration 2 RMS(Cart)= 0.00004977 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52445 0.00257 -0.00176 0.00619 0.00438 2.52883 R2 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R3 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R4 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R5 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R6 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R7 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R8 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R9 2.93675 0.00115 0.00241 0.00265 0.00506 2.94182 R10 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R11 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R12 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R13 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R14 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R15 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R16 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R17 2.92933 0.00012 -0.00273 0.00526 0.00253 2.93186 R18 2.71337 -0.00507 -0.00259 -0.01318 -0.01578 2.69759 R19 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R20 2.71338 -0.00507 -0.00259 -0.01318 -0.01578 2.69759 R21 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R22 2.06510 0.00160 -0.00175 0.00659 0.00484 2.06994 R23 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R24 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R25 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 A1 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A2 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A3 2.10723 0.00143 0.00510 0.00592 0.01102 2.11826 A4 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A5 2.18077 -0.00140 -0.00410 -0.00871 -0.01282 2.16795 A6 2.10724 0.00143 0.00510 0.00592 0.01102 2.11826 A7 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A8 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A9 1.90228 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A10 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A11 1.85720 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A12 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A13 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A14 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A15 1.90826 -0.00025 0.00029 -0.00370 -0.00339 1.90487 A16 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A17 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A18 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A19 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A20 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A21 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A22 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A23 1.90826 -0.00025 0.00029 -0.00370 -0.00339 1.90487 A24 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A25 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A26 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A27 1.90228 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A28 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A29 1.85720 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A30 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A31 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A32 1.98561 0.00004 0.00622 -0.00611 0.00010 1.98571 A33 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90745 A34 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A35 1.96311 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A36 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.98561 0.00004 0.00622 -0.00611 0.00010 1.98571 A39 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90744 A40 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A41 1.96312 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A42 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A43 1.95449 -0.00240 -0.01198 -0.01947 -0.03143 1.92305 A44 1.88913 0.00061 0.00281 0.00615 0.00877 1.89791 A45 1.88913 0.00061 0.00281 0.00615 0.00877 1.89791 A46 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A47 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A48 1.88090 0.00036 0.00437 -0.00001 0.00428 1.88518 A49 1.88984 0.00050 -0.00174 0.00340 0.00171 1.89155 A50 1.88984 0.00050 -0.00174 0.00340 0.00171 1.89155 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13953 -0.00002 0.00038 -0.00107 -0.00070 -3.14023 D3 3.13953 0.00002 -0.00038 0.00107 0.00070 3.14023 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.01395 -0.00042 0.00130 -0.00602 -0.00472 1.00924 D6 -3.12371 0.00002 0.00091 -0.00188 -0.00095 -3.12466 D7 -0.99751 0.00044 -0.00136 0.00401 0.00266 -0.99485 D8 -2.12567 -0.00044 0.00166 -0.00703 -0.00536 -2.13104 D9 0.01985 0.00001 0.00127 -0.00289 -0.00160 0.01825 D10 2.14606 0.00042 -0.00099 0.00301 0.00201 2.14806 D11 -1.01395 0.00042 -0.00130 0.00602 0.00472 -1.00923 D12 3.12371 -0.00002 -0.00091 0.00188 0.00095 3.12466 D13 0.99751 -0.00044 0.00136 -0.00401 -0.00266 0.99485 D14 2.12567 0.00044 -0.00166 0.00703 0.00536 2.13104 D15 -0.01985 -0.00001 -0.00127 0.00289 0.00160 -0.01825 D16 -2.14605 -0.00042 0.00099 -0.00301 -0.00201 -2.14806 D17 0.96069 -0.00027 0.00088 -0.00560 -0.00471 0.95598 D18 3.08769 -0.00032 -0.00106 -0.00673 -0.00776 3.07993 D19 -1.16322 -0.00021 -0.00087 -0.00399 -0.00483 -1.16805 D20 3.11990 0.00004 0.00188 -0.00092 0.00094 3.12083 D21 -1.03629 -0.00001 -0.00006 -0.00205 -0.00211 -1.03840 D22 0.99599 0.00011 0.00013 0.00069 0.00081 0.99680 D23 -1.08016 0.00006 -0.00103 0.00017 -0.00090 -1.08106 D24 1.04684 0.00000 -0.00297 -0.00096 -0.00395 1.04289 D25 3.07912 0.00012 -0.00278 0.00178 -0.00102 3.07810 D26 -0.94765 0.00020 -0.00155 0.00414 0.00260 -0.94505 D27 1.09808 -0.00033 0.00229 -0.00127 0.00104 1.09912 D28 -3.10950 0.00043 0.01064 0.00462 0.01514 -3.09436 D29 1.08238 0.00008 0.00184 -0.00058 0.00129 1.08367 D30 3.12812 -0.00045 0.00567 -0.00599 -0.00028 3.12784 D31 -1.07946 0.00031 0.01403 -0.00010 0.01383 -1.06564 D32 -3.10196 0.00000 -0.00087 -0.00088 -0.00173 -3.10369 D33 -1.05622 -0.00053 0.00297 -0.00629 -0.00329 -1.05952 D34 1.01938 0.00024 0.01132 -0.00040 0.01081 1.03019 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.11431 -0.00015 -0.00325 -0.00143 -0.00468 2.10963 D37 -2.10612 0.00021 -0.00058 0.00320 0.00263 -2.10349 D38 -2.11431 0.00015 0.00325 0.00143 0.00468 -2.10963 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06275 0.00036 0.00267 0.00463 0.00731 2.07006 D41 2.10613 -0.00021 0.00058 -0.00320 -0.00264 2.10349 D42 -2.06274 -0.00036 -0.00267 -0.00463 -0.00732 -2.07006 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.96069 0.00027 -0.00088 0.00560 0.00471 -0.95598 D45 -3.11990 -0.00004 -0.00188 0.00092 -0.00094 -3.12083 D46 1.08016 -0.00006 0.00103 -0.00017 0.00090 1.08106 D47 -3.08769 0.00032 0.00106 0.00673 0.00776 -3.07993 D48 1.03629 0.00001 0.00006 0.00205 0.00211 1.03840 D49 -1.04684 0.00000 0.00297 0.00097 0.00395 -1.04290 D50 1.16321 0.00021 0.00087 0.00399 0.00484 1.16805 D51 -0.99600 -0.00011 -0.00013 -0.00069 -0.00081 -0.99681 D52 -3.07913 -0.00012 0.00278 -0.00177 0.00102 -3.07810 D53 0.94765 -0.00020 0.00155 -0.00414 -0.00260 0.94505 D54 -1.09809 0.00033 -0.00229 0.00127 -0.00104 -1.09912 D55 3.10950 -0.00043 -0.01064 -0.00462 -0.01514 3.09436 D56 -1.08239 -0.00008 -0.00184 0.00058 -0.00129 -1.08367 D57 -3.12812 0.00045 -0.00567 0.00599 0.00028 -3.12785 D58 1.07946 -0.00031 -0.01403 0.00010 -0.01383 1.06563 D59 3.10196 0.00000 0.00087 0.00089 0.00173 3.10369 D60 1.05622 0.00053 -0.00297 0.00629 0.00329 1.05951 D61 -1.01938 -0.00024 -0.01132 0.00040 -0.01081 -1.03019 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13888 -0.00013 0.00727 -0.00747 -0.00022 2.13865 D64 -2.13297 0.00033 0.01342 -0.00085 0.01250 -2.12047 D65 -2.13887 0.00013 -0.00727 0.00747 0.00022 -2.13865 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.01134 0.00046 0.00615 0.00662 0.01272 2.02406 D68 2.13298 -0.00033 -0.01342 0.00085 -0.01250 2.12048 D69 -2.01133 -0.00046 -0.00615 -0.00662 -0.01272 -2.02406 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.84468 -0.00018 -0.00529 0.00020 -0.00510 -1.84977 D72 0.24503 -0.00013 -0.00242 -0.00191 -0.00428 0.24075 D73 2.32963 -0.00029 -0.00491 -0.00168 -0.00673 2.32289 D74 1.84467 0.00018 0.00529 -0.00020 0.00510 1.84977 D75 -0.24503 0.00013 0.00242 0.00191 0.00428 -0.24075 D76 -2.32963 0.00029 0.00491 0.00168 0.00674 -2.32290 D77 -2.44807 -0.00119 -0.00395 -0.00746 -0.01152 -2.45959 D78 1.69196 0.00109 0.00812 0.01015 0.01833 1.71029 D79 -0.40867 0.00004 0.00290 0.00301 0.00589 -0.40278 D80 2.44807 0.00119 0.00395 0.00746 0.01152 2.45960 D81 -1.69196 -0.00109 -0.00812 -0.01015 -0.01833 -1.71029 D82 0.40867 -0.00004 -0.00290 -0.00301 -0.00589 0.40278 Item Value Threshold Converged? Maximum Force 0.005067 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029419 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.565459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621723 -0.669096 1.486686 2 6 0 0.621724 0.669102 1.486683 3 6 0 0.729148 1.294302 0.113782 4 6 0 2.036992 0.778369 -0.554756 5 6 0 2.036992 -0.778374 -0.554751 6 6 0 0.729147 -1.294301 0.113788 7 1 0 0.552810 -1.280435 2.383113 8 1 0 0.552812 1.280446 2.383107 9 1 0 0.709356 2.386723 0.147675 10 1 0 2.104897 1.169436 -1.577684 11 1 0 2.104898 -1.169447 -1.577677 12 1 0 0.709353 -2.386723 0.147685 13 1 0 2.898435 1.171669 -0.007990 14 1 0 2.898434 -1.171671 -0.007981 15 6 0 -0.433465 0.775737 -0.765950 16 6 0 -0.433466 -0.775739 -0.765947 17 6 0 -2.334362 0.000000 0.280346 18 1 0 -3.397825 0.000001 0.017900 19 1 0 -2.213466 0.000001 1.371919 20 8 0 -1.726561 1.144033 -0.286335 21 8 0 -1.726562 -1.144033 -0.286334 22 1 0 -0.333991 1.187328 -1.776828 23 1 0 -0.333989 -1.187334 -1.776824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338198 0.000000 3 C 2.398194 1.512373 0.000000 4 C 2.875001 2.486443 1.556787 0.000000 5 C 2.486442 2.875000 2.540349 1.556743 0.000000 6 C 1.512373 2.398194 2.588603 2.540349 1.556787 7 H 1.087228 2.146866 3.436601 3.882338 3.329551 8 H 2.146866 1.087228 2.276208 3.329551 3.882337 9 H 3.337463 2.179643 1.093126 2.200643 3.503406 10 H 3.869156 3.441000 2.183881 1.097236 2.201128 11 H 3.441000 3.869157 3.289951 2.201128 1.097236 12 H 2.179643 3.337463 3.681233 3.503406 2.200643 13 H 3.287232 2.769483 2.176160 1.093491 2.200841 14 H 2.769481 3.287229 3.286586 2.200841 1.093491 15 C 2.876688 2.489809 1.547420 2.479470 2.926264 16 C 2.489810 2.876688 2.531929 2.926263 2.479470 17 C 3.262114 3.262115 3.329873 4.517964 4.517963 18 H 4.331487 4.331488 4.326236 5.520057 5.520057 19 H 2.915331 2.915333 3.452115 4.731208 4.731207 20 O 3.456222 2.980535 2.492625 3.790790 4.234622 21 O 2.980538 3.456226 3.483688 4.234622 3.790791 22 H 3.874303 3.439833 2.171661 2.698568 3.313459 23 H 3.439833 3.874303 3.295932 3.313456 2.698566 6 7 8 9 10 6 C 0.000000 7 H 2.276208 0.000000 8 H 3.436601 2.560881 0.000000 9 H 3.681233 4.297644 2.499103 0.000000 10 H 3.289950 4.909048 4.255486 2.531044 0.000000 11 H 2.183881 4.255485 4.909049 4.191744 2.338883 12 H 1.093126 2.499103 4.297644 4.773445 4.191743 13 H 3.286587 4.151162 3.351287 2.508517 1.758877 14 H 2.176160 3.351285 4.151159 4.180724 2.928216 15 C 2.531929 3.888082 3.338268 2.176241 2.693918 16 C 1.547420 3.338269 3.888082 3.484525 3.299380 17 C 3.329872 3.794326 3.794328 3.870177 4.952462 18 H 4.326234 4.779253 4.779254 4.752075 5.847514 19 H 3.452112 3.211590 3.211594 3.967128 5.358731 20 O 3.483686 4.266090 3.512843 2.768814 4.043303 21 O 2.492626 3.512846 4.266094 4.311415 4.658305 22 H 3.295933 4.917456 4.254427 2.496163 2.447070 23 H 2.171661 4.254428 4.917456 4.191198 3.397379 11 12 13 14 15 11 H 0.000000 12 H 2.531044 0.000000 13 H 2.928215 4.180726 0.000000 14 H 1.758877 2.508517 2.343340 0.000000 15 C 3.299384 3.484525 3.439888 3.932997 0.000000 16 C 2.693920 2.176241 3.932997 3.439888 1.551476 17 C 4.952463 3.870174 5.370114 5.370112 2.304325 18 H 5.847516 4.752073 6.404402 6.404401 3.162849 19 H 5.358731 3.967123 5.422959 5.422956 2.888019 20 O 4.658308 4.311413 4.633447 5.179820 1.427504 21 O 4.043303 2.768814 5.179822 4.633447 2.363820 22 H 3.397386 4.191200 3.684781 4.375187 1.095982 23 H 2.447070 2.496163 4.375184 3.684780 2.210296 16 17 18 19 20 16 C 0.000000 17 C 2.304324 0.000000 18 H 3.162849 1.095367 0.000000 19 H 2.888018 1.098248 1.798909 0.000000 20 O 2.363821 1.413988 2.048046 2.072605 0.000000 21 O 1.427504 1.413987 2.048046 2.072605 2.288066 22 H 2.210296 3.105350 3.744045 3.854449 2.040268 23 H 1.095982 3.105351 3.744047 3.854449 3.097755 21 22 23 21 O 0.000000 22 H 3.097753 0.000000 23 H 2.040268 2.374662 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629702 0.669097 1.480695 2 6 0 -0.629703 -0.669102 1.480693 3 6 0 -0.728908 -1.294302 0.107174 4 6 0 -2.032728 -0.778370 -0.569180 5 6 0 -2.032727 0.778373 -0.569176 6 6 0 -0.728907 1.294301 0.107178 7 1 0 -0.566156 1.280437 2.377518 8 1 0 -0.566158 -1.280444 2.377514 9 1 0 -0.709319 -2.386723 0.141185 10 1 0 -2.094509 -1.169437 -1.592496 11 1 0 -2.094510 1.169446 -1.592490 12 1 0 -0.709316 2.386722 0.141193 13 1 0 -2.897428 -1.171669 -0.027579 14 1 0 -2.897426 1.171671 -0.027572 15 6 0 0.438950 -0.775737 -0.765584 16 6 0 0.438950 0.775739 -0.765582 17 6 0 2.333551 0.000000 0.292070 18 1 0 3.398565 -0.000001 0.035994 19 1 0 2.206123 0.000000 1.382900 20 8 0 1.729151 -1.144033 -0.278238 21 8 0 1.729153 1.144033 -0.278239 22 1 0 0.345527 -1.187329 -1.777039 23 1 0 0.345525 1.187333 -1.777037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387989 1.1642240 1.0614587 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1337208360 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_final_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670337 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161060 -0.001030189 -0.000226007 2 6 0.000161087 0.001030176 -0.000226022 3 6 0.000287289 -0.000624191 0.000754582 4 6 -0.000020301 -0.000312624 -0.000024897 5 6 -0.000020300 0.000312621 -0.000024883 6 6 0.000287311 0.000624207 0.000754577 7 1 -0.000027286 0.000409685 -0.000182561 8 1 -0.000027282 -0.000409678 -0.000182559 9 1 -0.000008607 0.000486031 0.000036141 10 1 0.000016205 -0.000056620 -0.000164601 11 1 0.000016196 0.000056624 -0.000164603 12 1 -0.000008602 -0.000486043 0.000036150 13 1 0.000461770 -0.000083694 0.000175183 14 1 0.000461781 0.000083689 0.000175171 15 6 -0.001284759 0.001192590 0.000418399 16 6 -0.001284823 -0.001192618 0.000418334 17 6 -0.000270822 0.000000105 -0.000764474 18 1 -0.000711209 -0.000000003 -0.000119108 19 1 -0.000104192 -0.000000015 0.000759176 20 8 0.001058601 -0.001004394 -0.000148292 21 8 0.001058701 0.001004316 -0.000148285 22 1 -0.000100908 0.000153558 -0.000575725 23 1 -0.000100910 -0.000153532 -0.000575697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284823 RMS 0.000528789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845719 RMS 0.000256561 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5715D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08821 0.09070 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14940 0.16000 Eigenvalues --- 0.16846 0.18518 0.20518 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27657 0.28067 Eigenvalues --- 0.30092 0.32586 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33835 Eigenvalues --- 0.34083 0.35495 0.35902 0.36215 0.36487 Eigenvalues --- 0.37868 0.39061 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24335559D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07023 -0.07023 Iteration 1 RMS(Cart)= 0.00577141 RMS(Int)= 0.00002396 Iteration 2 RMS(Cart)= 0.00002846 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R2 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R3 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R4 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R5 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R6 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94354 R7 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R8 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R9 2.94182 -0.00027 0.00036 -0.00129 -0.00093 2.94089 R10 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R11 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R12 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94354 R13 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R14 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R15 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R16 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R17 2.93186 0.00063 0.00018 0.00268 0.00285 2.93472 R18 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R19 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R20 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R21 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R22 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R23 2.07539 0.00074 0.00051 0.00221 0.00272 2.07810 R24 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R25 2.67205 -0.00006 -0.00106 -0.00050 -0.00155 2.67049 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A3 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A4 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A5 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A6 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A7 1.88862 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A8 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A9 1.90095 0.00010 -0.00009 0.00045 0.00036 1.90130 A10 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A11 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A12 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A13 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A14 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A15 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A16 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A17 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A18 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A19 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A20 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A21 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A22 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A23 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A24 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A25 1.88862 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A26 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A27 1.90095 0.00010 -0.00009 0.00045 0.00036 1.90130 A28 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A29 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A30 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A31 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A32 1.98571 0.00045 0.00001 0.00327 0.00328 1.98899 A33 1.90745 0.00001 -0.00049 0.00027 -0.00023 1.90722 A34 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A35 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A36 1.87048 -0.00010 0.00105 -0.00090 0.00014 1.87062 A37 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A38 1.98571 0.00045 0.00001 0.00327 0.00328 1.98899 A39 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A40 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A41 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A42 1.87048 -0.00010 0.00105 -0.00090 0.00014 1.87062 A43 1.92305 -0.00013 -0.00221 -0.00172 -0.00393 1.91913 A44 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A45 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A46 1.92945 0.00011 0.00038 0.00007 0.00045 1.92990 A47 1.92945 0.00011 0.00038 0.00007 0.00045 1.92990 A48 1.88518 -0.00064 0.00030 -0.00122 -0.00095 1.88423 A49 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A50 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14150 D3 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14150 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00924 0.00001 -0.00033 0.00042 0.00009 1.00933 D6 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D7 -0.99485 -0.00008 0.00019 -0.00083 -0.00064 -0.99549 D8 -2.13104 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D9 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D10 2.14806 -0.00007 0.00014 -0.00219 -0.00205 2.14601 D11 -1.00923 -0.00001 0.00033 -0.00042 -0.00009 -1.00933 D12 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D13 0.99485 0.00008 -0.00019 0.00082 0.00064 0.99549 D14 2.13104 -0.00002 0.00038 0.00094 0.00132 2.13236 D15 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D16 -2.14806 0.00007 -0.00014 0.00219 0.00205 -2.14601 D17 0.95598 -0.00001 -0.00033 0.00030 -0.00003 0.95594 D18 3.07993 -0.00001 -0.00054 -0.00063 -0.00117 3.07876 D19 -1.16805 0.00013 -0.00034 0.00142 0.00108 -1.16697 D20 3.12083 -0.00008 0.00007 -0.00069 -0.00063 3.12020 D21 -1.03840 -0.00008 -0.00015 -0.00162 -0.00177 -1.04017 D22 0.99680 0.00006 0.00006 0.00043 0.00049 0.99729 D23 -1.08106 -0.00010 -0.00006 -0.00051 -0.00057 -1.08163 D24 1.04289 -0.00010 -0.00028 -0.00143 -0.00171 1.04118 D25 3.07810 0.00004 -0.00007 0.00062 0.00054 3.07864 D26 -0.94505 0.00005 0.00018 -0.00021 -0.00002 -0.94508 D27 1.09912 -0.00010 0.00007 0.00014 0.00021 1.09933 D28 -3.09436 0.00007 0.00106 0.00132 0.00239 -3.09197 D29 1.08367 -0.00004 0.00009 -0.00011 -0.00001 1.08366 D30 3.12784 -0.00020 -0.00002 0.00025 0.00022 3.12807 D31 -1.06564 -0.00003 0.00097 0.00143 0.00240 -1.06324 D32 -3.10369 0.00004 -0.00012 0.00015 0.00003 -3.10366 D33 -1.05952 -0.00012 -0.00023 0.00050 0.00026 -1.05925 D34 1.03019 0.00005 0.00076 0.00168 0.00244 1.03263 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10963 0.00002 -0.00033 -0.00010 -0.00043 2.10920 D37 -2.10349 -0.00009 0.00018 -0.00133 -0.00114 -2.10463 D38 -2.10963 -0.00002 0.00033 0.00010 0.00043 -2.10920 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07006 -0.00011 0.00051 -0.00123 -0.00072 2.06935 D41 2.10349 0.00009 -0.00019 0.00133 0.00114 2.10464 D42 -2.07006 0.00011 -0.00051 0.00123 0.00071 -2.06935 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95598 0.00001 0.00033 -0.00030 0.00004 -0.95594 D45 -3.12083 0.00008 -0.00007 0.00069 0.00063 -3.12020 D46 1.08106 0.00010 0.00006 0.00051 0.00057 1.08163 D47 -3.07993 0.00001 0.00054 0.00063 0.00117 -3.07876 D48 1.03840 0.00008 0.00015 0.00162 0.00177 1.04017 D49 -1.04290 0.00010 0.00028 0.00143 0.00171 -1.04119 D50 1.16805 -0.00013 0.00034 -0.00142 -0.00108 1.16697 D51 -0.99681 -0.00006 -0.00006 -0.00043 -0.00049 -0.99729 D52 -3.07810 -0.00004 0.00007 -0.00062 -0.00054 -3.07865 D53 0.94505 -0.00005 -0.00018 0.00021 0.00002 0.94507 D54 -1.09912 0.00010 -0.00007 -0.00014 -0.00021 -1.09933 D55 3.09436 -0.00007 -0.00106 -0.00132 -0.00238 3.09197 D56 -1.08367 0.00004 -0.00009 0.00011 0.00001 -1.08366 D57 -3.12785 0.00020 0.00002 -0.00025 -0.00022 -3.12807 D58 1.06563 0.00003 -0.00097 -0.00143 -0.00239 1.06324 D59 3.10369 -0.00004 0.00012 -0.00015 -0.00003 3.10366 D60 1.05951 0.00012 0.00023 -0.00050 -0.00026 1.05925 D61 -1.03019 -0.00005 -0.00076 -0.00168 -0.00244 -1.03263 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13865 0.00029 -0.00002 0.00289 0.00287 2.14153 D64 -2.12047 0.00005 0.00088 0.00090 0.00178 -2.11870 D65 -2.13865 -0.00029 0.00002 -0.00289 -0.00287 -2.14152 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02406 -0.00024 0.00089 -0.00199 -0.00110 2.02296 D68 2.12048 -0.00005 -0.00088 -0.00090 -0.00178 2.11870 D69 -2.02406 0.00024 -0.00089 0.00199 0.00110 -2.02296 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.84977 0.00005 -0.00036 -0.00747 -0.00784 -1.85761 D72 0.24075 -0.00007 -0.00030 -0.00736 -0.00767 0.23308 D73 2.32289 -0.00017 -0.00047 -0.00922 -0.00971 2.31319 D74 1.84977 -0.00005 0.00036 0.00747 0.00784 1.85761 D75 -0.24075 0.00007 0.00030 0.00736 0.00767 -0.23308 D76 -2.32290 0.00017 0.00047 0.00922 0.00971 -2.31319 D77 -2.45959 0.00016 -0.00081 0.01123 0.01042 -2.44918 D78 1.71029 0.00008 0.00129 0.01239 0.01367 1.72396 D79 -0.40278 0.00028 0.00041 0.01303 0.01344 -0.38933 D80 2.45960 -0.00016 0.00081 -0.01123 -0.01042 2.44918 D81 -1.71029 -0.00008 -0.00129 -0.01239 -0.01367 -1.72396 D82 0.40278 -0.00028 -0.00041 -0.01303 -0.01344 0.38933 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045435 0.001800 NO RMS Displacement 0.005771 0.001200 NO Predicted change in Energy=-3.114142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627991 -0.669314 1.488060 2 6 0 0.627992 0.669320 1.488057 3 6 0 0.731610 1.294431 0.115897 4 6 0 2.038581 0.778123 -0.556077 5 6 0 2.038580 -0.778127 -0.556073 6 6 0 0.731609 -1.294431 0.115903 7 1 0 0.560100 -1.277845 2.385937 8 1 0 0.560102 1.277855 2.385932 9 1 0 0.712428 2.387505 0.150302 10 1 0 2.103674 1.168181 -1.579713 11 1 0 2.103675 -1.168191 -1.579707 12 1 0 0.712426 -2.387504 0.150313 13 1 0 2.902943 1.169684 -0.011688 14 1 0 2.902942 -1.169686 -0.011681 15 6 0 -0.435008 0.776492 -0.761895 16 6 0 -0.435008 -0.776494 -0.761893 17 6 0 -2.342748 0.000001 0.275209 18 1 0 -3.404642 0.000001 0.001252 19 1 0 -2.237509 0.000002 1.369847 20 8 0 -1.727006 1.142973 -0.282921 21 8 0 -1.727007 -1.142974 -0.282919 22 1 0 -0.336346 1.187004 -1.774260 23 1 0 -0.336345 -1.187011 -1.774256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338634 0.000000 3 C 2.397887 1.511398 0.000000 4 C 2.874602 2.485978 1.557657 0.000000 5 C 2.485977 2.874601 2.540711 1.556251 0.000000 6 C 1.511398 2.397887 2.588863 2.540711 1.557657 7 H 1.086785 2.145285 3.434982 3.881798 3.330322 8 H 2.145285 1.086785 2.276565 3.330322 3.881798 9 H 3.337794 2.179192 1.093783 2.201763 3.504122 10 H 3.868496 3.440598 2.184855 1.097366 2.200044 11 H 3.440598 3.868496 3.289702 2.200044 1.097366 12 H 2.179192 3.337794 3.682147 3.504122 2.201763 13 H 3.287334 2.770380 2.178652 1.093984 2.199420 14 H 2.770378 3.287332 3.286766 2.199420 1.093984 15 C 2.877954 2.490731 1.549122 2.482137 2.928795 16 C 2.490731 2.877955 2.533821 2.928794 2.482137 17 C 3.277847 3.277848 3.339553 4.526870 4.526870 18 H 4.349794 4.349795 4.335583 5.526732 5.526732 19 H 2.945004 2.945005 3.473271 4.753904 4.753903 20 O 3.459302 2.984414 2.495354 3.793069 4.236140 21 O 2.984416 3.459304 3.484939 4.236140 3.793069 22 H 3.875384 3.441026 2.173653 2.700265 3.314513 23 H 3.441026 3.875383 3.297084 3.314511 2.700264 6 7 8 9 10 6 C 0.000000 7 H 2.276565 0.000000 8 H 3.434982 2.555700 0.000000 9 H 3.682147 4.296051 2.500513 0.000000 10 H 3.289702 4.908365 4.256874 2.532837 0.000000 11 H 2.184855 4.256874 4.908365 4.191834 2.336373 12 H 1.093783 2.500513 4.296051 4.775009 4.191833 13 H 3.286766 4.150652 3.353980 2.511510 1.759981 14 H 2.178652 3.353979 4.150651 4.180693 2.926290 15 C 2.533821 3.888366 3.339225 2.178090 2.695766 16 C 1.549122 3.339225 3.888366 3.487062 3.300833 17 C 3.339552 3.809802 3.809803 3.879418 4.957424 18 H 4.335582 4.799874 4.799875 4.761582 5.848560 19 H 3.473269 3.239128 3.239130 3.986175 5.376841 20 O 3.484937 4.267788 3.517361 2.772613 4.044306 21 O 2.495354 3.517363 4.267791 4.313097 4.658029 22 H 3.297085 4.917961 4.256650 2.499014 2.447836 23 H 2.173652 4.256650 4.917961 4.192971 3.396832 11 12 13 14 15 11 H 0.000000 12 H 2.532837 0.000000 13 H 2.926290 4.180693 0.000000 14 H 1.759981 2.511510 2.339370 0.000000 15 C 3.300835 3.487062 3.443737 3.936030 0.000000 16 C 2.695766 2.178090 3.936030 3.443737 1.552986 17 C 4.957425 3.879416 5.382169 5.382168 2.306079 18 H 5.848560 4.761581 6.415135 6.415134 3.162920 19 H 5.376841 3.986172 5.449866 5.449864 2.897632 20 O 4.658030 4.313095 4.637964 5.182507 1.425828 21 O 4.044307 2.772613 5.182508 4.637964 2.362843 22 H 3.396836 4.192972 3.687811 4.376489 1.096876 23 H 2.447836 2.499014 4.376487 3.687811 2.211323 16 17 18 19 20 16 C 0.000000 17 C 2.306078 0.000000 18 H 3.162920 1.096664 0.000000 19 H 2.897632 1.099685 1.798680 0.000000 20 O 2.362843 1.413165 2.049782 2.073316 0.000000 21 O 1.425828 1.413165 2.049781 2.073316 2.285947 22 H 2.211323 3.104022 3.738431 3.861192 2.039600 23 H 1.096876 3.104023 3.738432 3.861192 3.096263 21 22 23 21 O 0.000000 22 H 3.096261 0.000000 23 H 2.039599 2.374015 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636757 0.669315 1.480461 2 6 0 -0.636758 -0.669318 1.480460 3 6 0 -0.730986 -1.294431 0.107623 4 6 0 -2.033329 -0.778124 -0.573277 5 6 0 -2.033329 0.778126 -0.573275 6 6 0 -0.730985 1.294431 0.107626 7 1 0 -0.575011 1.277847 2.378781 8 1 0 -0.575012 -1.277853 2.378778 9 1 0 -0.712040 -2.387505 0.142160 10 1 0 -2.091418 -1.168184 -1.597334 11 1 0 -2.091418 1.168189 -1.597330 12 1 0 -0.712038 2.387504 0.142165 13 1 0 -2.901395 -1.169684 -0.034814 14 1 0 -2.901394 1.169685 -0.034810 15 6 0 0.441610 -0.776493 -0.762168 16 6 0 0.441610 0.776493 -0.762167 17 6 0 2.342210 0.000000 0.287963 18 1 0 3.405954 0.000000 0.021278 19 1 0 2.229485 0.000000 1.381855 20 8 0 1.730301 -1.142973 -0.274365 21 8 0 1.730302 1.142973 -0.274366 22 1 0 0.349876 -1.187006 -1.775184 23 1 0 0.349875 1.187008 -1.775182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401220 1.1612030 1.0588839 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8119298043 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_final_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000691 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701010 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130912 -0.000139900 -0.000073809 2 6 -0.000130907 0.000139898 -0.000073814 3 6 0.000091128 0.000002539 0.000342788 4 6 -0.000250185 -0.000136891 -0.000058971 5 6 -0.000250187 0.000136886 -0.000058961 6 6 0.000091148 -0.000002541 0.000342799 7 1 0.000003268 0.000024568 -0.000076573 8 1 0.000003269 -0.000024569 -0.000076569 9 1 0.000005218 0.000089855 -0.000029075 10 1 0.000038984 0.000046461 -0.000024526 11 1 0.000038978 -0.000046462 -0.000024526 12 1 0.000005220 -0.000089856 -0.000029073 13 1 0.000019188 0.000070074 0.000044316 14 1 0.000019194 -0.000070073 0.000044308 15 6 -0.000250596 0.000267954 -0.000239286 16 6 -0.000250626 -0.000267946 -0.000239329 17 6 -0.000235884 0.000000044 0.000267566 18 1 0.000063283 0.000000002 -0.000272902 19 1 0.000110104 -0.000000009 0.000057592 20 8 0.000520918 0.000199993 0.000155574 21 8 0.000520953 -0.000200036 0.000155600 22 1 -0.000015776 0.000036098 -0.000066566 23 1 -0.000015779 -0.000036087 -0.000066564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520953 RMS 0.000163632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389313 RMS 0.000088603 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-05 DEPred=-3.11D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2473D-01 Trust test= 9.85D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01054 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07810 0.08234 Eigenvalues --- 0.08376 0.08836 0.09662 0.10132 0.10201 Eigenvalues --- 0.11745 0.12148 0.12403 0.15059 0.16000 Eigenvalues --- 0.16866 0.18519 0.21744 0.23610 0.24235 Eigenvalues --- 0.25347 0.25538 0.27290 0.28069 0.28748 Eigenvalues --- 0.29837 0.32515 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33759 Eigenvalues --- 0.33924 0.34910 0.35921 0.36215 0.36249 Eigenvalues --- 0.37305 0.39088 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00264564D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98050 0.03852 -0.01902 Iteration 1 RMS(Cart)= 0.00124794 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R2 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R5 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R6 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R7 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R8 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R9 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R10 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R11 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R12 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R13 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R14 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R15 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R16 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R17 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93649 R18 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R19 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R20 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R21 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R22 2.07239 0.00001 0.00004 0.00025 0.00029 2.07269 R23 2.07810 0.00007 0.00008 0.00042 0.00050 2.07861 R24 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R25 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A2 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A3 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A4 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A5 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A6 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A7 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A8 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A9 1.90130 -0.00006 -0.00003 -0.00081 -0.00085 1.90046 A10 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A11 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A12 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A13 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A14 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A15 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A16 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A17 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A18 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A19 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A20 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A21 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A22 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A23 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A24 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A25 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A26 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A27 1.90130 -0.00006 -0.00003 -0.00081 -0.00085 1.90046 A28 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A29 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A30 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A31 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A32 1.98899 -0.00024 -0.00006 -0.00200 -0.00207 1.98693 A33 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A34 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A35 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A36 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A37 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A38 1.98899 -0.00024 -0.00006 -0.00200 -0.00207 1.98693 A39 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A40 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A41 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A42 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A43 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92003 A44 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A45 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A46 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A47 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A48 1.88423 0.00010 0.00010 0.00053 0.00063 1.88486 A49 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 A50 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14150 0.00004 0.00002 0.00002 0.00004 3.14153 D3 -3.14150 -0.00004 -0.00002 -0.00002 -0.00004 -3.14153 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D6 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D7 -0.99549 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D8 -2.13236 -0.00006 -0.00008 -0.00090 -0.00097 -2.13333 D9 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D10 2.14601 0.00000 0.00008 -0.00077 -0.00069 2.14532 D11 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D12 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D13 0.99549 0.00003 -0.00006 0.00079 0.00073 0.99622 D14 2.13236 0.00006 0.00008 0.00090 0.00097 2.13333 D15 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D16 -2.14601 0.00000 -0.00008 0.00077 0.00069 -2.14532 D17 0.95594 -0.00009 -0.00009 -0.00084 -0.00093 0.95502 D18 3.07876 -0.00003 -0.00012 -0.00030 -0.00042 3.07833 D19 -1.16697 -0.00008 -0.00011 -0.00064 -0.00075 -1.16772 D20 3.12020 -0.00002 0.00003 -0.00004 -0.00001 3.12020 D21 -1.04017 0.00004 -0.00001 0.00050 0.00050 -1.03967 D22 0.99729 0.00000 0.00001 0.00016 0.00017 0.99746 D23 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D24 1.04118 0.00004 -0.00004 0.00034 0.00030 1.04148 D25 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D26 -0.94508 -0.00001 0.00005 -0.00047 -0.00042 -0.94550 D27 1.09933 -0.00005 0.00002 -0.00182 -0.00180 1.09753 D28 -3.09197 -0.00004 0.00024 -0.00169 -0.00145 -3.09342 D29 1.08366 -0.00001 0.00002 -0.00010 -0.00007 1.08359 D30 3.12807 -0.00005 -0.00001 -0.00144 -0.00145 3.12662 D31 -1.06324 -0.00004 0.00022 -0.00131 -0.00109 -1.06433 D32 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D33 -1.05925 -0.00004 -0.00007 -0.00155 -0.00161 -1.06087 D34 1.03263 -0.00003 0.00016 -0.00142 -0.00126 1.03136 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10920 0.00004 -0.00008 0.00057 0.00049 2.10969 D37 -2.10463 0.00005 0.00007 0.00030 0.00037 -2.10426 D38 -2.10920 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06935 0.00001 0.00015 -0.00027 -0.00012 2.06923 D41 2.10464 -0.00005 -0.00007 -0.00030 -0.00037 2.10427 D42 -2.06935 -0.00001 -0.00015 0.00027 0.00012 -2.06923 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95594 0.00009 0.00009 0.00084 0.00093 -0.95502 D45 -3.12020 0.00002 -0.00003 0.00004 0.00001 -3.12020 D46 1.08163 0.00002 0.00001 0.00020 0.00021 1.08184 D47 -3.07876 0.00003 0.00012 0.00030 0.00042 -3.07833 D48 1.04017 -0.00004 0.00001 -0.00050 -0.00050 1.03967 D49 -1.04119 -0.00004 0.00004 -0.00034 -0.00030 -1.04148 D50 1.16697 0.00008 0.00011 0.00064 0.00075 1.16772 D51 -0.99729 0.00000 -0.00001 -0.00016 -0.00016 -0.99746 D52 -3.07865 0.00000 0.00003 0.00000 0.00003 -3.07861 D53 0.94507 0.00001 -0.00005 0.00048 0.00043 0.94550 D54 -1.09933 0.00005 -0.00002 0.00182 0.00180 -1.09753 D55 3.09197 0.00004 -0.00024 0.00169 0.00145 3.09342 D56 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D57 -3.12807 0.00005 0.00001 0.00144 0.00145 -3.12662 D58 1.06324 0.00004 -0.00022 0.00131 0.00109 1.06433 D59 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D60 1.05925 0.00004 0.00007 0.00155 0.00161 1.06087 D61 -1.03263 0.00003 -0.00016 0.00142 0.00126 -1.03137 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.14153 -0.00023 -0.00006 -0.00248 -0.00254 2.13898 D64 -2.11870 -0.00011 0.00020 -0.00141 -0.00121 -2.11990 D65 -2.14152 0.00023 0.00006 0.00248 0.00254 -2.13898 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02296 0.00013 0.00026 0.00107 0.00134 2.02430 D68 2.11870 0.00011 -0.00020 0.00141 0.00121 2.11990 D69 -2.02296 -0.00013 -0.00026 -0.00108 -0.00134 -2.02430 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85761 0.00004 0.00006 -0.00189 -0.00184 -1.85945 D72 0.23308 -0.00004 0.00007 -0.00327 -0.00320 0.22988 D73 2.31319 0.00002 0.00006 -0.00223 -0.00217 2.31102 D74 1.85761 -0.00004 -0.00006 0.00189 0.00184 1.85945 D75 -0.23308 0.00004 -0.00007 0.00327 0.00320 -0.22989 D76 -2.31319 -0.00002 -0.00006 0.00223 0.00217 -2.31102 D77 -2.44918 0.00016 -0.00042 0.00673 0.00631 -2.44287 D78 1.72396 0.00001 0.00008 0.00562 0.00570 1.72967 D79 -0.38933 0.00005 -0.00015 0.00550 0.00535 -0.38398 D80 2.44918 -0.00016 0.00042 -0.00673 -0.00631 2.44287 D81 -1.72396 -0.00001 -0.00008 -0.00562 -0.00570 -1.72966 D82 0.38933 -0.00005 0.00015 -0.00550 -0.00535 0.38398 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005750 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-4.990925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627064 -0.669381 1.487394 2 6 0 0.627065 0.669387 1.487391 3 6 0 0.732038 1.294665 0.115784 4 6 0 2.038582 0.778062 -0.556449 5 6 0 2.038581 -0.778066 -0.556446 6 6 0 0.732036 -1.294665 0.115790 7 1 0 0.558288 -1.277458 2.385345 8 1 0 0.558289 1.277467 2.385340 9 1 0 0.713110 2.387916 0.150081 10 1 0 2.103877 1.168351 -1.580053 11 1 0 2.103877 -1.168360 -1.580048 12 1 0 0.713108 -2.387916 0.150092 13 1 0 2.903022 1.169606 -0.011914 14 1 0 2.903021 -1.169608 -0.011907 15 6 0 -0.434802 0.776962 -0.762030 16 6 0 -0.434802 -0.776964 -0.762027 17 6 0 -2.341902 0.000001 0.276331 18 1 0 -3.402873 0.000001 -0.001790 19 1 0 -2.239909 0.000002 1.371543 20 8 0 -1.724875 1.143304 -0.279916 21 8 0 -1.724876 -1.143304 -0.279913 22 1 0 -0.337444 1.188059 -1.774488 23 1 0 -0.337444 -1.188066 -1.774483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338768 0.000000 3 C 2.397876 1.511058 0.000000 4 C 2.874851 2.486257 1.557509 0.000000 5 C 2.486257 2.874851 2.540701 1.556127 0.000000 6 C 1.511058 2.397876 2.589329 2.540701 1.557509 7 H 1.086648 2.145054 3.434663 3.882085 3.330885 8 H 2.145054 1.086648 2.276262 3.330885 3.882085 9 H 3.338094 2.179253 1.093953 2.201747 3.504211 10 H 3.868782 3.440808 2.184895 1.097431 2.200131 11 H 3.440808 3.868782 3.290028 2.200131 1.097431 12 H 2.179253 3.338094 3.682789 3.504211 2.201747 13 H 3.287824 2.770942 2.178330 1.094113 2.199364 14 H 2.770941 3.287823 3.286657 2.199364 1.094113 15 C 2.877390 2.489785 1.549222 2.481913 2.928822 16 C 2.489785 2.877390 2.534505 2.928822 2.481913 17 C 3.275592 3.275593 3.339317 4.526316 4.526316 18 H 4.348118 4.348119 4.334451 5.524713 5.524713 19 H 2.946359 2.946359 3.476427 4.756891 4.756890 20 O 3.455550 2.979864 2.493172 3.791237 4.234587 21 O 2.979866 3.455552 3.483775 4.234587 3.791237 22 H 3.875594 3.440807 2.174461 2.701335 3.315836 23 H 3.440807 3.875594 3.298613 3.315835 2.701335 6 7 8 9 10 6 C 0.000000 7 H 2.276262 0.000000 8 H 3.434663 2.554925 0.000000 9 H 3.682789 4.295967 2.500689 0.000000 10 H 3.290027 4.908688 4.257357 2.532773 0.000000 11 H 2.184895 4.257357 4.908688 4.192216 2.336711 12 H 1.093953 2.500689 4.295967 4.775831 4.192216 13 H 3.286658 4.151235 3.355031 2.511222 1.760027 14 H 2.178330 3.355030 4.151234 4.180661 2.926392 15 C 2.534505 3.887523 3.338064 2.178261 2.695782 16 C 1.549222 3.338064 3.887523 3.487995 3.301259 17 C 3.339316 3.806697 3.806698 3.879584 4.957435 18 H 4.334450 4.798032 4.798032 4.760937 5.846388 19 H 3.476426 3.238766 3.238767 3.989288 5.380096 20 O 3.483775 4.263395 3.512040 2.770871 4.043554 21 O 2.493172 3.512041 4.263397 4.312561 4.657624 22 H 3.298614 4.917857 4.256113 2.499457 2.449131 23 H 2.174461 4.256113 4.917857 4.194670 3.398610 11 12 13 14 15 11 H 0.000000 12 H 2.532773 0.000000 13 H 2.926391 4.180662 0.000000 14 H 1.760028 2.511222 2.339215 0.000000 15 C 3.301261 3.487995 3.443532 3.936100 0.000000 16 C 2.695782 2.178261 3.936100 3.443532 1.553926 17 C 4.957435 3.879583 5.381477 5.381476 2.306272 18 H 5.846389 4.760936 6.413454 6.413454 3.160867 19 H 5.380096 3.989286 5.452675 5.452674 2.900725 20 O 4.657625 4.312560 4.635725 5.180619 1.425106 21 O 4.043554 2.770871 5.180620 4.635725 2.363080 22 H 3.398613 4.194670 3.688852 4.377888 1.097065 23 H 2.449131 2.499457 4.377886 3.688852 2.212662 16 17 18 19 20 16 C 0.000000 17 C 2.306272 0.000000 18 H 3.160867 1.096818 0.000000 19 H 2.900725 1.099951 1.799591 0.000000 20 O 2.363080 1.413250 2.049433 2.073576 0.000000 21 O 1.425106 1.413250 2.049432 2.073576 2.286608 22 H 2.212662 3.104060 3.735076 3.863723 2.039782 23 H 1.097065 3.104061 3.735076 3.863723 3.097415 21 22 23 21 O 0.000000 22 H 3.097414 0.000000 23 H 2.039782 2.376125 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633727 0.669383 1.480115 2 6 0 -0.633728 -0.669385 1.480114 3 6 0 -0.730905 -1.294665 0.107933 4 6 0 -2.033609 -0.778063 -0.571714 5 6 0 -2.033609 0.778064 -0.571712 6 6 0 -0.730905 1.294665 0.107935 7 1 0 -0.570055 1.277461 2.378441 8 1 0 -0.570055 -1.277464 2.378439 9 1 0 -0.712173 -2.387916 0.142339 10 1 0 -2.093087 -1.168354 -1.595672 11 1 0 -2.093088 1.168357 -1.595670 12 1 0 -0.712172 2.387916 0.142343 13 1 0 -2.901130 -1.169607 -0.032098 14 1 0 -2.901129 1.169608 -0.032095 15 6 0 0.440903 -0.776963 -0.763237 16 6 0 0.440903 0.776963 -0.763236 17 6 0 2.342072 0.000000 0.285942 18 1 0 3.404606 0.000000 0.013854 19 1 0 2.233858 0.000000 1.380557 20 8 0 1.728216 -1.143304 -0.273801 21 8 0 1.728216 1.143304 -0.273801 22 1 0 0.349300 -1.188062 -1.776231 23 1 0 0.349299 1.188063 -1.776230 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400983 1.1621973 1.0594349 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9015213840 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_final_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000430 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707274 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024658 0.000092853 0.000003055 2 6 -0.000024651 -0.000092853 0.000003059 3 6 0.000076741 0.000025830 0.000002122 4 6 -0.000059477 -0.000033990 0.000038918 5 6 -0.000059480 0.000033987 0.000038926 6 6 0.000076753 -0.000025837 0.000002130 7 1 -0.000011779 -0.000043523 -0.000011511 8 1 -0.000011779 0.000043523 -0.000011508 9 1 -0.000004339 -0.000021997 -0.000017269 10 1 0.000009993 0.000025422 0.000013933 11 1 0.000009989 -0.000025423 0.000013933 12 1 -0.000004339 0.000021999 -0.000017269 13 1 -0.000006985 0.000023177 -0.000015977 14 1 -0.000006982 -0.000023176 -0.000015981 15 6 0.000019437 -0.000047509 -0.000166987 16 6 0.000019428 0.000047519 -0.000167007 17 6 -0.000412472 0.000000018 0.000181956 18 1 0.000080920 0.000000003 -0.000077717 19 1 0.000072928 -0.000000006 -0.000132987 20 8 0.000131471 0.000128233 0.000146521 21 8 0.000131486 -0.000128254 0.000146545 22 1 -0.000001102 -0.000042387 0.000021562 23 1 -0.000001103 0.000042391 0.000021556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412472 RMS 0.000082385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132046 RMS 0.000032181 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.26D-06 DEPred=-4.99D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4014D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00730 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05466 0.06536 0.06683 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10339 Eigenvalues --- 0.11747 0.12151 0.12550 0.15287 0.16000 Eigenvalues --- 0.16853 0.18523 0.21836 0.23934 0.24233 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28820 Eigenvalues --- 0.29993 0.32706 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33198 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35550 0.35933 0.36215 0.37136 Eigenvalues --- 0.39099 0.39454 0.52140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.32473790D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39852 -0.35929 -0.06179 0.02255 Iteration 1 RMS(Cart)= 0.00120077 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R2 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R5 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R6 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R7 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R8 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R9 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R10 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R11 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R12 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R13 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R14 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R15 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R16 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R17 2.93649 -0.00006 0.00076 -0.00055 0.00022 2.93671 R18 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R19 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R20 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R21 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R22 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R23 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R24 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R25 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 A1 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A2 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A3 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A4 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A5 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A6 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A7 1.88894 0.00001 0.00022 0.00016 0.00038 1.88932 A8 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A9 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A10 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A11 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A12 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A13 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A14 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A15 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A16 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A17 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A18 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A19 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A20 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A21 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A22 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A23 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A24 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A25 1.88894 0.00001 0.00022 0.00016 0.00038 1.88932 A26 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A27 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A28 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A29 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A30 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A31 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A32 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A33 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A34 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A35 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A36 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A39 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A40 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A41 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A42 1.87153 0.00003 0.00003 0.00060 0.00063 1.87215 A43 1.92003 0.00009 0.00091 0.00018 0.00109 1.92112 A44 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A45 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A46 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A47 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A48 1.88486 -0.00005 0.00012 0.00010 0.00020 1.88506 A49 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A50 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D3 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D6 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D7 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D8 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D9 0.01604 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D10 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D11 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D12 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D13 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D14 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D15 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D16 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D17 0.95502 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D18 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D19 -1.16772 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D20 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D21 -1.03967 0.00002 0.00018 0.00028 0.00045 -1.03922 D22 0.99746 -0.00001 0.00007 -0.00006 0.00001 0.99747 D23 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D24 1.04148 0.00002 0.00014 0.00021 0.00035 1.04184 D25 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D26 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D27 1.09753 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D28 -3.09342 -0.00001 -0.00082 0.00018 -0.00065 -3.09407 D29 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D30 3.12662 -0.00001 -0.00056 -0.00018 -0.00074 3.12588 D31 -1.06433 0.00000 -0.00065 0.00029 -0.00036 -1.06470 D32 -3.10390 -0.00001 -0.00005 -0.00012 -0.00018 -3.10408 D33 -1.06087 0.00000 -0.00056 -0.00017 -0.00073 -1.06160 D34 1.03136 0.00000 -0.00065 0.00029 -0.00036 1.03100 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10969 0.00000 0.00028 -0.00021 0.00007 2.10976 D37 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D38 -2.10969 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06913 D41 2.10427 0.00000 -0.00004 0.00007 0.00003 2.10429 D42 -2.06923 0.00000 0.00024 -0.00014 0.00010 -2.06913 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95502 0.00001 0.00026 0.00004 0.00030 -0.95472 D45 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D46 1.08184 -0.00001 0.00008 -0.00017 -0.00009 1.08175 D47 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D48 1.03967 -0.00002 -0.00018 -0.00028 -0.00045 1.03922 D49 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D50 1.16772 0.00002 0.00015 0.00032 0.00047 1.16820 D51 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D52 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D53 0.94550 0.00002 0.00023 0.00023 0.00046 0.94596 D54 -1.09753 0.00002 0.00073 0.00029 0.00102 -1.09651 D55 3.09342 0.00001 0.00082 -0.00018 0.00065 3.09407 D56 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D57 -3.12662 0.00001 0.00056 0.00018 0.00074 -3.12588 D58 1.06433 0.00000 0.00065 -0.00029 0.00036 1.06470 D59 3.10390 0.00001 0.00006 0.00012 0.00018 3.10408 D60 1.06087 0.00000 0.00056 0.00018 0.00073 1.06160 D61 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03100 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13898 -0.00006 -0.00090 -0.00044 -0.00134 2.13764 D64 -2.11990 -0.00002 -0.00069 0.00017 -0.00053 -2.12043 D65 -2.13898 0.00006 0.00090 0.00044 0.00134 -2.13764 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02430 0.00004 0.00020 0.00061 0.00081 2.02511 D68 2.11990 0.00002 0.00069 -0.00017 0.00053 2.12043 D69 -2.02430 -0.00004 -0.00020 -0.00061 -0.00081 -2.02511 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85945 -0.00002 -0.00092 -0.00202 -0.00295 -1.86239 D72 0.22988 -0.00003 -0.00148 -0.00210 -0.00358 0.22631 D73 2.31102 -0.00003 -0.00109 -0.00217 -0.00327 2.30775 D74 1.85945 0.00002 0.00092 0.00202 0.00295 1.86239 D75 -0.22989 0.00003 0.00148 0.00210 0.00358 -0.22631 D76 -2.31102 0.00003 0.00109 0.00217 0.00327 -2.30775 D77 -2.44287 0.00007 0.00318 0.00271 0.00590 -2.43697 D78 1.72967 -0.00003 0.00240 0.00256 0.00495 1.73462 D79 -0.38398 0.00007 0.00253 0.00361 0.00614 -0.37784 D80 2.44287 -0.00007 -0.00318 -0.00271 -0.00590 2.43697 D81 -1.72966 0.00003 -0.00240 -0.00256 -0.00495 -1.73462 D82 0.38398 -0.00007 -0.00253 -0.00361 -0.00614 0.37784 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008148 0.001800 NO RMS Displacement 0.001200 0.001200 NO Predicted change in Energy=-1.503415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627387 -0.669395 1.487185 2 6 0 0.627387 0.669401 1.487182 3 6 0 0.732755 1.294642 0.115707 4 6 0 2.038944 0.778011 -0.556760 5 6 0 2.038944 -0.778015 -0.556756 6 6 0 0.732754 -1.294643 0.115712 7 1 0 0.557821 -1.277601 2.384958 8 1 0 0.557821 1.277610 2.384953 9 1 0 0.713848 2.387933 0.149794 10 1 0 2.104049 1.168548 -1.580299 11 1 0 2.104048 -1.168556 -1.580294 12 1 0 0.713846 -2.387933 0.149804 13 1 0 2.903517 1.169728 -0.012475 14 1 0 2.903516 -1.169731 -0.012470 15 6 0 -0.434684 0.777019 -0.761535 16 6 0 -0.434685 -0.777022 -0.761532 17 6 0 -2.343024 0.000001 0.276600 18 1 0 -3.402861 0.000001 -0.005751 19 1 0 -2.244221 0.000003 1.371978 20 8 0 -1.723642 1.143572 -0.277050 21 8 0 -1.723643 -1.143572 -0.277046 22 1 0 -0.338421 1.188052 -1.774142 23 1 0 -0.338422 -1.188059 -1.774137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338796 0.000000 3 C 2.397812 1.510952 0.000000 4 C 2.874924 2.486360 1.557321 0.000000 5 C 2.486360 2.874924 2.540520 1.556025 0.000000 6 C 1.510952 2.397812 2.589285 2.540520 1.557321 7 H 1.086623 2.145147 3.434609 3.882392 3.331215 8 H 2.145147 1.086623 2.276042 3.331215 3.882392 9 H 3.338165 2.179320 1.093985 2.201579 3.504043 10 H 3.868853 3.440802 2.184670 1.097448 2.200224 11 H 3.440802 3.868853 3.290017 2.200224 1.097448 12 H 2.179320 3.338165 3.682782 3.504043 2.201579 13 H 3.288180 2.771294 2.178129 1.094155 2.199416 14 H 2.771293 3.288180 3.286604 2.199416 1.094155 15 C 2.876952 2.489239 1.549323 2.482090 2.928976 16 C 2.489239 2.876952 2.534612 2.928976 2.482090 17 C 3.276728 3.276729 3.341018 4.527851 4.527851 18 H 4.349695 4.349695 4.335224 5.524686 5.524686 19 H 2.950847 2.950847 3.480904 4.761389 4.761389 20 O 3.453507 2.977363 2.492181 3.790637 4.234121 21 O 2.977364 3.453508 3.483251 4.234121 3.790637 22 H 3.875455 3.440642 2.174927 2.702225 3.316521 23 H 3.440642 3.875455 3.298899 3.316520 2.702225 6 7 8 9 10 6 C 0.000000 7 H 2.276042 0.000000 8 H 3.434609 2.555211 0.000000 9 H 3.682782 4.296096 2.500619 0.000000 10 H 3.290017 4.908944 4.257457 2.532347 0.000000 11 H 2.184670 4.257457 4.908944 4.192192 2.337104 12 H 1.093985 2.500619 4.296096 4.775866 4.192192 13 H 3.286605 4.152035 3.355829 2.510977 1.759893 14 H 2.178128 3.355829 4.152035 4.180664 2.926565 15 C 2.534612 3.886766 3.337071 2.178231 2.696078 16 C 1.549323 3.337072 3.886766 3.488063 3.301634 17 C 3.341017 3.806881 3.806881 3.881078 4.958834 18 H 4.335224 4.799454 4.799454 4.761692 5.845577 19 H 3.480904 3.241887 3.241888 3.993258 5.384133 20 O 3.483250 4.260685 3.508461 2.769835 4.043550 21 O 2.492181 3.508462 4.260685 4.312201 4.657853 22 H 3.298899 4.917398 4.255507 2.499703 2.450228 23 H 2.174927 4.255507 4.917398 4.194818 3.399534 11 12 13 14 15 11 H 0.000000 12 H 2.532347 0.000000 13 H 2.926565 4.180664 0.000000 14 H 1.759893 2.510977 2.339459 0.000000 15 C 3.301635 3.488063 3.443676 3.936308 0.000000 16 C 2.696078 2.178231 3.936308 3.443676 1.554041 17 C 4.958834 3.881077 5.383124 5.383124 2.307215 18 H 5.845577 4.761691 6.413947 6.413947 3.159912 19 H 5.384133 3.993258 5.457488 5.457488 2.903456 20 O 4.657853 4.312201 4.634791 5.179958 1.424956 21 O 4.043550 2.769835 5.179958 4.634791 2.363221 22 H 3.399535 4.194819 3.689712 4.378674 1.097081 23 H 2.450228 2.499703 4.378674 3.689711 2.212727 16 17 18 19 20 16 C 0.000000 17 C 2.307215 0.000000 18 H 3.159912 1.096803 0.000000 19 H 2.903456 1.099825 1.800163 0.000000 20 O 2.363221 1.413477 2.049667 2.073173 0.000000 21 O 1.424956 1.413477 2.049667 2.073173 2.287144 22 H 2.212727 3.104100 3.732220 3.865437 2.040122 23 H 1.097081 3.104100 3.732220 3.865437 3.097839 21 22 23 21 O 0.000000 22 H 3.097839 0.000000 23 H 2.040122 2.376111 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632555 0.669398 1.479910 2 6 0 -0.632555 -0.669399 1.479910 3 6 0 -0.731207 -1.294642 0.107936 4 6 0 -2.034089 -0.778012 -0.570917 5 6 0 -2.034089 0.778013 -0.570917 6 6 0 -0.731207 1.294642 0.107937 7 1 0 -0.567384 1.277605 2.378012 8 1 0 -0.567385 -1.277606 2.378011 9 1 0 -0.712467 -2.387933 0.142118 10 1 0 -2.094182 -1.168551 -1.594763 11 1 0 -2.094182 1.168553 -1.594762 12 1 0 -0.712466 2.387933 0.142119 13 1 0 -2.901316 -1.169729 -0.030871 14 1 0 -2.901316 1.169730 -0.030870 15 6 0 0.440512 -0.777021 -0.763581 16 6 0 0.440512 0.777021 -0.763581 17 6 0 2.343747 0.000000 0.283882 18 1 0 3.404954 0.000000 0.006723 19 1 0 2.239583 0.000000 1.378764 20 8 0 1.727083 -1.143572 -0.272791 21 8 0 1.727083 1.143572 -0.272792 22 1 0 0.349208 -1.188055 -1.776646 23 1 0 0.349207 1.188056 -1.776646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404757 1.1623323 1.0593507 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9093498215 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_final_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709201 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013792 0.000120041 0.000036098 2 6 -0.000013789 -0.000120038 0.000036101 3 6 0.000011654 0.000040270 -0.000100413 4 6 0.000019796 0.000026129 0.000028260 5 6 0.000019794 -0.000026130 0.000028263 6 6 0.000011657 -0.000040274 -0.000100414 7 1 -0.000004281 -0.000033196 0.000014015 8 1 -0.000004281 0.000033195 0.000014014 9 1 -0.000003064 -0.000042698 0.000003871 10 1 0.000002779 -0.000002507 0.000007377 11 1 0.000002778 0.000002506 0.000007376 12 1 -0.000003064 0.000042699 0.000003871 13 1 -0.000014620 -0.000007305 -0.000019026 14 1 -0.000014619 0.000007305 -0.000019027 15 6 0.000043535 -0.000164718 -0.000032606 16 6 0.000043540 0.000164724 -0.000032610 17 6 0.000024438 0.000000000 -0.000003680 18 1 0.000043878 0.000000003 -0.000007411 19 1 -0.000027563 -0.000000001 -0.000056140 20 8 -0.000064058 0.000090798 0.000070486 21 8 -0.000064053 -0.000090803 0.000070498 22 1 0.000001668 -0.000025187 0.000025552 23 1 0.000001666 0.000025188 0.000025547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164724 RMS 0.000049761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110102 RMS 0.000021011 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.93D-06 DEPred=-1.50D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1057D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06889 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09269 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12700 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21798 0.24126 0.24231 Eigenvalues --- 0.25538 0.25943 0.27386 0.28070 0.28666 Eigenvalues --- 0.30317 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34232 0.35729 0.35946 0.36215 0.37020 Eigenvalues --- 0.39111 0.39616 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53334703D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34798 -0.40177 0.04208 0.01160 0.00011 Iteration 1 RMS(Cart)= 0.00072553 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R2 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R10 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R11 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R12 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R13 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R14 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R15 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R16 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R17 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R18 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R19 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R20 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R21 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R22 2.07266 -0.00004 -0.00005 -0.00003 -0.00009 2.07257 R23 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R24 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R25 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A3 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A4 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A5 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A6 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A7 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A8 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A9 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A12 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A13 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A14 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A15 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A16 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A17 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A18 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A21 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A22 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A23 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A24 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A25 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A26 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A27 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A28 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A29 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A30 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A31 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A32 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A33 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A34 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A35 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A36 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A39 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A40 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A41 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.92112 0.00000 0.00038 -0.00026 0.00012 1.92123 A44 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A45 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A46 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A47 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A48 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A49 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 A50 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D3 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D6 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D7 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D8 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D9 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D10 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D11 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D12 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D13 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D14 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D15 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D16 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D17 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D18 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D19 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D20 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D21 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D22 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D23 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D24 1.04184 0.00001 0.00013 0.00001 0.00014 1.04197 D25 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D26 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D27 1.09651 0.00000 -0.00026 0.00006 -0.00021 1.09630 D28 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D29 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D30 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D31 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D32 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D33 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D34 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D37 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D38 -2.10976 0.00001 0.00000 0.00002 0.00001 -2.10975 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06913 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D41 2.10429 0.00001 0.00002 0.00009 0.00011 2.10440 D42 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D45 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D46 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D47 -3.07830 0.00000 -0.00003 0.00005 0.00003 -3.07828 D48 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D49 -1.04184 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D50 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D51 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D52 -3.07852 -0.00001 0.00003 -0.00011 -0.00007 -3.07860 D53 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D54 -1.09651 0.00000 0.00026 -0.00006 0.00021 -1.09630 D55 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D56 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D57 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D58 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D59 3.10408 0.00000 0.00005 -0.00006 -0.00002 3.10406 D60 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D61 -1.03100 -0.00001 0.00009 -0.00017 -0.00008 -1.03108 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13764 -0.00001 -0.00036 0.00003 -0.00034 2.13731 D64 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D65 -2.13764 0.00001 0.00036 -0.00003 0.00034 -2.13731 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D68 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D69 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86239 -0.00002 -0.00083 -0.00092 -0.00175 -1.86415 D72 0.22631 -0.00001 -0.00098 -0.00081 -0.00179 0.22452 D73 2.30775 -0.00001 -0.00091 -0.00082 -0.00173 2.30603 D74 1.86239 0.00002 0.00083 0.00092 0.00175 1.86415 D75 -0.22631 0.00001 0.00098 0.00081 0.00179 -0.22452 D76 -2.30775 0.00001 0.00091 0.00082 0.00173 -2.30603 D77 -2.43697 0.00001 0.00159 0.00148 0.00307 -2.43389 D78 1.73462 0.00003 0.00125 0.00187 0.00313 1.73774 D79 -0.37784 0.00001 0.00169 0.00129 0.00298 -0.37487 D80 2.43697 -0.00001 -0.00159 -0.00148 -0.00307 2.43389 D81 -1.73462 -0.00003 -0.00125 -0.00187 -0.00313 -1.73774 D82 0.37784 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.108048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627707 -0.669372 1.487232 2 6 0 0.627708 0.669377 1.487229 3 6 0 0.733113 1.294556 0.115651 4 6 0 2.039186 0.777988 -0.556970 5 6 0 2.039185 -0.777992 -0.556966 6 6 0 0.733112 -1.294556 0.115657 7 1 0 0.557931 -1.277759 2.384898 8 1 0 0.557932 1.277768 2.384893 9 1 0 0.714145 2.387804 0.149708 10 1 0 2.104146 1.168526 -1.580520 11 1 0 2.104145 -1.168534 -1.580515 12 1 0 0.714143 -2.387804 0.149718 13 1 0 2.903861 1.169736 -0.012905 14 1 0 2.903860 -1.169738 -0.012900 15 6 0 -0.434694 0.776902 -0.761075 16 6 0 -0.434694 -0.776905 -0.761072 17 6 0 -2.343570 0.000001 0.276536 18 1 0 -3.402706 0.000001 -0.008260 19 1 0 -2.247187 0.000003 1.372049 20 8 0 -1.723199 1.143824 -0.275628 21 8 0 -1.723200 -1.143825 -0.275623 22 1 0 -0.338946 1.187803 -1.773758 23 1 0 -0.338946 -1.187810 -1.773753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 2.875045 2.486527 1.557269 0.000000 5 C 2.486527 2.875045 2.540412 1.555979 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 1.086650 2.145231 3.434672 3.882627 3.331433 8 H 2.145231 1.086650 2.276055 3.331433 3.882627 9 H 3.338078 2.179317 1.093943 2.201508 3.503910 10 H 3.868958 3.440945 2.184630 1.097449 2.200184 11 H 3.440945 3.868958 3.289911 2.200184 1.097449 12 H 2.179317 3.338078 3.682566 3.503910 2.201508 13 H 3.288404 2.771576 2.178130 1.094137 2.199388 14 H 2.771576 3.288404 3.286550 2.199388 1.094137 15 C 2.876681 2.489002 1.549318 2.482285 2.929067 16 C 2.489002 2.876681 2.534436 2.929067 2.482285 17 C 3.277550 3.277550 3.341816 4.528636 4.528636 18 H 4.350722 4.350722 4.335461 5.524539 5.524539 19 H 2.954039 2.954040 3.483761 4.764385 4.764385 20 O 3.452842 2.976496 2.491844 3.790584 4.234155 21 O 2.976496 3.452842 3.483140 4.234155 3.790584 22 H 3.875251 3.440526 2.174988 2.702597 3.316691 23 H 3.440526 3.875251 3.298681 3.316691 2.702597 6 7 8 9 10 6 C 0.000000 7 H 2.276055 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682566 4.296141 2.500526 0.000000 10 H 3.289911 4.909137 4.257605 2.532278 0.000000 11 H 2.184630 4.257605 4.909137 4.192053 2.337060 12 H 1.093943 2.500526 4.296141 4.775608 4.192053 13 H 3.286550 4.152478 3.356260 2.510974 1.759819 14 H 2.178130 3.356260 4.152478 4.180598 2.926509 15 C 2.534436 3.886397 3.336658 2.178155 2.696398 16 C 1.549318 3.336658 3.886398 3.487798 3.301803 17 C 3.341815 3.807436 3.807436 3.881662 4.959463 18 H 4.335461 4.800679 4.800679 4.761829 5.844901 19 H 3.483761 3.244570 3.244570 3.995647 5.386762 20 O 3.483140 4.259814 3.507117 2.769303 4.043751 21 O 2.491844 3.507117 4.259815 4.312071 4.658143 22 H 3.298682 4.917093 4.255215 2.499745 2.450797 23 H 2.174988 4.255215 4.917093 4.194487 3.399758 11 12 13 14 15 11 H 0.000000 12 H 2.532278 0.000000 13 H 2.926509 4.180598 0.000000 14 H 1.759819 2.510974 2.339474 0.000000 15 C 3.301803 3.487798 3.443838 3.936384 0.000000 16 C 2.696398 2.178155 3.936384 3.443838 1.553808 17 C 4.959463 3.881662 5.384012 5.384012 2.307384 18 H 5.844901 4.761829 6.414131 6.414131 3.159019 19 H 5.386762 3.995647 5.460739 5.460739 2.904983 20 O 4.658143 4.312071 4.634585 5.179891 1.424969 21 O 4.043751 2.769303 5.179891 4.634585 2.363282 22 H 3.399759 4.194487 3.690085 4.378859 1.097056 23 H 2.450797 2.499745 4.378859 3.690085 2.212415 16 17 18 19 20 16 C 0.000000 17 C 2.307384 0.000000 18 H 3.159019 1.096758 0.000000 19 H 2.904982 1.099744 1.800132 0.000000 20 O 2.363282 1.413533 2.049527 2.073096 0.000000 21 O 1.424969 1.413533 2.049527 2.073096 2.287649 22 H 2.212415 3.103723 3.730212 3.866310 2.040217 23 H 1.097056 3.103723 3.730212 3.866310 3.097911 21 22 23 21 O 0.000000 22 H 3.097911 0.000000 23 H 2.040217 2.375613 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632222 0.669374 1.479901 2 6 0 -0.632222 -0.669375 1.479901 3 6 0 -0.731374 -1.294556 0.107858 4 6 0 -2.034367 -0.777990 -0.570710 5 6 0 -2.034367 0.777990 -0.570710 6 6 0 -0.731374 1.294556 0.107858 7 1 0 -0.566539 1.277763 2.377875 8 1 0 -0.566539 -1.277764 2.377874 9 1 0 -0.712561 -2.387804 0.142003 10 1 0 -2.094661 -1.168530 -1.594545 11 1 0 -2.094661 1.168530 -1.594545 12 1 0 -0.712561 2.387804 0.142004 13 1 0 -2.901513 -1.169737 -0.030592 14 1 0 -2.901513 1.169737 -0.030591 15 6 0 0.440417 -0.776904 -0.763537 16 6 0 0.440417 0.776904 -0.763537 17 6 0 2.344543 0.000000 0.282763 18 1 0 3.404966 0.000000 0.002797 19 1 0 2.243168 0.000000 1.377825 20 8 0 1.726696 -1.143825 -0.272221 21 8 0 1.726696 1.143825 -0.272221 22 1 0 0.349286 -1.187807 -1.776645 23 1 0 0.349286 1.187807 -1.776645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622976 1.0592411 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066124378 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_final_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001428 0.000043769 0.000021321 2 6 -0.000001427 -0.000043769 0.000021322 3 6 -0.000002102 0.000024191 -0.000058762 4 6 0.000011659 0.000031734 0.000011112 5 6 0.000011659 -0.000031734 0.000011114 6 6 -0.000002104 -0.000024193 -0.000058765 7 1 -0.000001154 -0.000010990 0.000005535 8 1 -0.000001154 0.000010991 0.000005535 9 1 -0.000002365 -0.000015239 0.000005303 10 1 -0.000003075 -0.000002706 0.000004399 11 1 -0.000003075 0.000002706 0.000004399 12 1 -0.000002365 0.000015239 0.000005303 13 1 -0.000009775 -0.000003290 -0.000003651 14 1 -0.000009775 0.000003290 -0.000003651 15 6 0.000055700 -0.000082386 -0.000014502 16 6 0.000055706 0.000082387 -0.000014502 17 6 0.000004457 -0.000000004 -0.000061579 18 1 -0.000015841 0.000000001 0.000024745 19 1 -0.000010307 0.000000000 -0.000002752 20 8 -0.000045099 -0.000011816 0.000043957 21 8 -0.000045101 0.000011818 0.000043963 22 1 0.000008485 -0.000007024 0.000005080 23 1 0.000008484 0.000007025 0.000005078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082387 RMS 0.000026921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067065 RMS 0.000011626 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.01D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07567 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10440 Eigenvalues --- 0.11750 0.12153 0.12471 0.14625 0.16000 Eigenvalues --- 0.16845 0.18528 0.20215 0.24231 0.24794 Eigenvalues --- 0.25538 0.25841 0.27423 0.28070 0.28583 Eigenvalues --- 0.30140 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34492 0.35086 0.35953 0.36215 0.36339 Eigenvalues --- 0.39117 0.39448 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19928079D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13253 -0.03256 -0.19074 0.08486 0.00591 Iteration 1 RMS(Cart)= 0.00014828 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R2 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R5 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R6 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R7 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R10 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R11 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R12 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R13 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R14 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R15 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R16 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R17 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R18 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R19 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R20 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R21 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R22 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R23 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R24 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R25 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A3 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A4 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A5 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A6 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A7 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A8 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A12 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A13 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A14 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A15 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A16 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A17 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A18 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A21 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A22 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A23 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A24 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A26 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A27 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A28 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A29 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A30 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A31 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A32 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A33 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A34 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A35 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A36 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A39 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A40 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A41 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A44 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A45 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A46 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A49 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D3 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D6 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D7 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D8 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D9 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D10 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D11 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D12 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D13 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D14 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D15 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D16 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D17 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D18 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D19 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D20 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D21 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D22 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D23 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D24 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D25 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D26 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D27 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D28 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D29 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D30 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D31 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D32 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D33 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D34 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D37 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D38 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D41 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D42 -2.06904 0.00000 0.00001 -0.00003 -0.00003 -2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D45 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D46 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D47 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D48 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D49 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D50 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D51 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D52 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D53 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D54 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D55 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D56 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D57 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D58 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06475 D59 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D60 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D61 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D64 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D65 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D68 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D69 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D72 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D73 2.30603 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 D74 1.86415 0.00001 0.00031 0.00014 0.00046 1.86461 D75 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D76 -2.30603 0.00001 0.00030 0.00010 0.00040 -2.30562 D77 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D78 1.73774 0.00000 0.00031 0.00028 0.00059 1.73834 D79 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D80 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D81 -1.73774 0.00000 -0.00031 -0.00028 -0.00059 -1.73834 D82 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001225 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.011885D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.556 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0941 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5573 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5538 -DE/DX = -0.0001 ! ! R18 R(15,20) 1.425 -DE/DX = 0.0001 ! ! R19 R(15,22) 1.0971 -DE/DX = 0.0 ! ! R20 R(16,21) 1.425 -DE/DX = 0.0001 ! ! R21 R(16,23) 1.0971 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0968 -DE/DX = 0.0 ! ! R23 R(17,19) 1.0997 -DE/DX = 0.0 ! ! R24 R(17,20) 1.4135 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4135 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0472 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2597 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5825 -DE/DX = 0.0 ! ! A9 A(2,3,15) 108.8346 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.069 -DE/DX = 0.0 ! ! A11 A(4,3,15) 106.0766 -DE/DX = 0.0 ! ! A12 A(9,3,15) 109.7826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3728 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5384 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.2239 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8463 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.98 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.8328 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.8463 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.98 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.5384 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.2239 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2596 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5825 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.8346 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.069 -DE/DX = 0.0 ! ! A29 A(5,6,16) 106.0766 -DE/DX = 0.0 ! ! A30 A(12,6,16) 109.7826 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.5188 -DE/DX = 0.0 ! ! A32 A(3,15,20) 113.7507 -DE/DX = 0.0 ! ! A33 A(3,15,22) 109.3555 -DE/DX = 0.0 ! ! A34 A(16,15,20) 104.9214 -DE/DX = 0.0 ! ! A35 A(16,15,22) 111.9965 -DE/DX = 0.0 ! ! A36 A(20,15,22) 107.2743 -DE/DX = 0.0 ! ! A37 A(6,16,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(6,16,21) 113.7507 -DE/DX = 0.0 ! ! A39 A(6,16,23) 109.3555 -DE/DX = 0.0 ! ! A40 A(15,16,21) 104.9214 -DE/DX = 0.0 ! ! A41 A(15,16,23) 111.9965 -DE/DX = 0.0 ! ! A42 A(21,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(18,17,19) 110.0784 -DE/DX = 0.0 ! ! A44 A(18,17,20) 108.8076 -DE/DX = 0.0 ! ! A45 A(18,17,21) 108.8075 -DE/DX = 0.0 ! ! A46 A(19,17,20) 110.5276 -DE/DX = 0.0 ! ! A47 A(19,17,21) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,17,21) 108.0348 -DE/DX = 0.0 ! ! A49 A(15,20,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(16,21,17) 108.7574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9498 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9498 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.749 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.0752 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -57.1264 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -122.2998 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.8761 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 122.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.749 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.0752 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 57.1264 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 122.2998 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.8761 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -122.8248 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 176.3723 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -66.9376 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.7878 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -59.5406 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 57.1495 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -61.971 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 59.7006 -DE/DX = 0.0 ! ! D25 D(15,3,4,13) 176.3907 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -54.2164 -DE/DX = 0.0 ! ! D27 D(2,3,15,20) 62.8136 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) -177.2902 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 62.068 -DE/DX = 0.0 ! ! D30 D(4,3,15,20) 179.098 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) -61.0058 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) -177.8495 -DE/DX = 0.0 ! ! D33 D(9,3,15,20) -60.8196 -DE/DX = 0.0 ! ! D34 D(9,3,15,22) 59.0767 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.8797 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -120.573 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.8797 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 118.5473 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 120.5731 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -118.5473 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7007 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -178.7878 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 61.971 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -176.3723 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.5406 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -59.7006 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 66.9376 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -57.1495 -DE/DX = 0.0 ! ! D52 D(14,5,6,16) -176.3907 -DE/DX = 0.0 ! ! D53 D(1,6,16,15) 54.2164 -DE/DX = 0.0 ! ! D54 D(1,6,16,21) -62.8136 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) 177.2902 -DE/DX = 0.0 ! ! D56 D(5,6,16,15) -62.068 -DE/DX = 0.0 ! ! D57 D(5,6,16,21) -179.098 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) 61.0057 -DE/DX = 0.0 ! ! D59 D(12,6,16,15) 177.8495 -DE/DX = 0.0 ! ! D60 D(12,6,16,21) 60.8196 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) -59.0767 -DE/DX = 0.0 ! ! D62 D(3,15,16,6) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,16,21) 122.4587 -DE/DX = 0.0 ! ! D64 D(3,15,16,23) -121.4961 -DE/DX = 0.0 ! ! D65 D(20,15,16,6) -122.4586 -DE/DX = 0.0 ! ! D66 D(20,15,16,21) 0.0 -DE/DX = 0.0 ! ! D67 D(20,15,16,23) 116.0453 -DE/DX = 0.0 ! ! D68 D(22,15,16,6) 121.4961 -DE/DX = 0.0 ! ! D69 D(22,15,16,21) -116.0452 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,20,17) -106.8077 -DE/DX = 0.0 ! ! D72 D(16,15,20,17) 12.8639 -DE/DX = 0.0 ! ! D73 D(22,15,20,17) 132.1255 -DE/DX = 0.0 ! ! D74 D(6,16,21,17) 106.8077 -DE/DX = 0.0 ! ! D75 D(15,16,21,17) -12.8639 -DE/DX = 0.0 ! ! D76 D(23,16,21,17) -132.1255 -DE/DX = 0.0 ! ! D77 D(18,17,20,15) -139.4517 -DE/DX = 0.0 ! ! D78 D(19,17,20,15) 99.5654 -DE/DX = 0.0 ! ! D79 D(21,17,20,15) -21.4784 -DE/DX = 0.0 ! ! D80 D(18,17,21,16) 139.4517 -DE/DX = 0.0 ! ! D81 D(19,17,21,16) -99.5654 -DE/DX = 0.0 ! ! D82 D(20,17,21,16) 21.4784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627707 -0.669372 1.487232 2 6 0 0.627708 0.669377 1.487229 3 6 0 0.733113 1.294556 0.115651 4 6 0 2.039186 0.777988 -0.556970 5 6 0 2.039185 -0.777992 -0.556966 6 6 0 0.733112 -1.294556 0.115657 7 1 0 0.557931 -1.277759 2.384898 8 1 0 0.557932 1.277768 2.384893 9 1 0 0.714145 2.387804 0.149708 10 1 0 2.104146 1.168526 -1.580520 11 1 0 2.104145 -1.168534 -1.580515 12 1 0 0.714143 -2.387804 0.149718 13 1 0 2.903861 1.169736 -0.012905 14 1 0 2.903860 -1.169738 -0.012900 15 6 0 -0.434694 0.776902 -0.761075 16 6 0 -0.434694 -0.776905 -0.761072 17 6 0 -2.343570 0.000001 0.276536 18 1 0 -3.402706 0.000001 -0.008260 19 1 0 -2.247187 0.000003 1.372049 20 8 0 -1.723199 1.143824 -0.275628 21 8 0 -1.723200 -1.143825 -0.275623 22 1 0 -0.338946 1.187803 -1.773758 23 1 0 -0.338946 -1.187810 -1.773753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 2.875045 2.486527 1.557269 0.000000 5 C 2.486527 2.875045 2.540412 1.555979 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 1.086650 2.145231 3.434672 3.882627 3.331433 8 H 2.145231 1.086650 2.276055 3.331433 3.882627 9 H 3.338078 2.179317 1.093943 2.201508 3.503910 10 H 3.868958 3.440945 2.184630 1.097449 2.200184 11 H 3.440945 3.868958 3.289911 2.200184 1.097449 12 H 2.179317 3.338078 3.682566 3.503910 2.201508 13 H 3.288404 2.771576 2.178130 1.094137 2.199388 14 H 2.771576 3.288404 3.286550 2.199388 1.094137 15 C 2.876681 2.489002 1.549318 2.482285 2.929067 16 C 2.489002 2.876681 2.534436 2.929067 2.482285 17 C 3.277550 3.277550 3.341816 4.528636 4.528636 18 H 4.350722 4.350722 4.335461 5.524539 5.524539 19 H 2.954039 2.954040 3.483761 4.764385 4.764385 20 O 3.452842 2.976496 2.491844 3.790584 4.234155 21 O 2.976496 3.452842 3.483140 4.234155 3.790584 22 H 3.875251 3.440526 2.174988 2.702597 3.316691 23 H 3.440526 3.875251 3.298681 3.316691 2.702597 6 7 8 9 10 6 C 0.000000 7 H 2.276055 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682566 4.296141 2.500526 0.000000 10 H 3.289911 4.909137 4.257605 2.532278 0.000000 11 H 2.184630 4.257605 4.909137 4.192053 2.337060 12 H 1.093943 2.500526 4.296141 4.775608 4.192053 13 H 3.286550 4.152478 3.356260 2.510974 1.759819 14 H 2.178130 3.356260 4.152478 4.180598 2.926509 15 C 2.534436 3.886397 3.336658 2.178155 2.696398 16 C 1.549318 3.336658 3.886398 3.487798 3.301803 17 C 3.341815 3.807436 3.807436 3.881662 4.959463 18 H 4.335461 4.800679 4.800679 4.761829 5.844901 19 H 3.483761 3.244570 3.244570 3.995647 5.386762 20 O 3.483140 4.259814 3.507117 2.769303 4.043751 21 O 2.491844 3.507117 4.259815 4.312071 4.658143 22 H 3.298682 4.917093 4.255215 2.499745 2.450797 23 H 2.174988 4.255215 4.917093 4.194487 3.399758 11 12 13 14 15 11 H 0.000000 12 H 2.532278 0.000000 13 H 2.926509 4.180598 0.000000 14 H 1.759819 2.510974 2.339474 0.000000 15 C 3.301803 3.487798 3.443838 3.936384 0.000000 16 C 2.696398 2.178155 3.936384 3.443838 1.553808 17 C 4.959463 3.881662 5.384012 5.384012 2.307384 18 H 5.844901 4.761829 6.414131 6.414131 3.159019 19 H 5.386762 3.995647 5.460739 5.460739 2.904983 20 O 4.658143 4.312071 4.634585 5.179891 1.424969 21 O 4.043751 2.769303 5.179891 4.634585 2.363282 22 H 3.399759 4.194487 3.690085 4.378859 1.097056 23 H 2.450797 2.499745 4.378859 3.690085 2.212415 16 17 18 19 20 16 C 0.000000 17 C 2.307384 0.000000 18 H 3.159019 1.096758 0.000000 19 H 2.904982 1.099744 1.800132 0.000000 20 O 2.363282 1.413533 2.049527 2.073096 0.000000 21 O 1.424969 1.413533 2.049527 2.073096 2.287649 22 H 2.212415 3.103723 3.730212 3.866310 2.040217 23 H 1.097056 3.103723 3.730212 3.866310 3.097911 21 22 23 21 O 0.000000 22 H 3.097911 0.000000 23 H 2.040217 2.375613 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632222 0.669374 1.479901 2 6 0 -0.632222 -0.669375 1.479901 3 6 0 -0.731374 -1.294556 0.107858 4 6 0 -2.034367 -0.777990 -0.570710 5 6 0 -2.034367 0.777990 -0.570710 6 6 0 -0.731374 1.294556 0.107858 7 1 0 -0.566539 1.277763 2.377875 8 1 0 -0.566539 -1.277764 2.377874 9 1 0 -0.712561 -2.387804 0.142003 10 1 0 -2.094661 -1.168530 -1.594545 11 1 0 -2.094661 1.168530 -1.594545 12 1 0 -0.712561 2.387804 0.142004 13 1 0 -2.901513 -1.169737 -0.030592 14 1 0 -2.901513 1.169737 -0.030591 15 6 0 0.440417 -0.776904 -0.763537 16 6 0 0.440417 0.776904 -0.763537 17 6 0 2.344543 0.000000 0.282763 18 1 0 3.404966 0.000000 0.002797 19 1 0 2.243168 0.000000 1.377825 20 8 0 1.726696 -1.143825 -0.272221 21 8 0 1.726696 1.143825 -0.272221 22 1 0 0.349286 -1.187807 -1.776645 23 1 0 0.349286 1.187807 -1.776645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622976 1.0592411 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 7 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 8 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 9 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 11 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 12 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 13 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 14 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 16 2 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 18 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 19 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 20 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 21 3S 0.00009 0.00025 0.00091 0.00003 0.00294 22 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 23 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 24 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 25 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 26 4YY -0.00003 0.00000 -0.00004 -0.00009 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-0.00008 47 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 48 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 49 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 50 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 51 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 52 3PX 0.00045 -0.00027 0.00025 0.00044 0.00097 53 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 54 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 55 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 56 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 57 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 58 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 59 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 60 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 61 5 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 62 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 63 2PX 0.00003 0.00003 -0.00001 -0.00010 0.00014 64 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 65 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 66 3S -0.00066 -0.00048 0.00016 0.00054 -0.00079 67 3PX 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1S 1.99291 77 2S 0.68139 78 2PX 0.68370 79 2PY 0.72317 80 2PZ 0.69257 81 3S 0.58887 82 3PX 0.23186 83 3PY 0.29443 84 3PZ 0.23490 85 4XX -0.00571 86 4YY 0.01097 87 4ZZ -0.00379 88 4XY 0.00546 89 4XZ 0.01077 90 4YZ 0.00647 91 7 H 1S 0.53063 92 2S 0.33829 93 8 H 1S 0.53063 94 2S 0.33829 95 9 H 1S 0.53453 96 2S 0.33361 97 10 H 1S 0.53121 98 2S 0.33292 99 11 H 1S 0.53121 100 2S 0.33292 101 12 H 1S 0.53453 102 2S 0.33361 103 13 H 1S 0.53091 104 2S 0.32221 105 14 H 1S 0.53091 106 2S 0.32221 107 15 C 1S 1.99261 108 2S 0.69756 109 2PX 0.60435 110 2PY 0.70764 111 2PZ 0.71347 112 3S 0.48199 113 3PX 0.13255 114 3PY 0.23491 115 3PZ 0.25930 116 4XX 0.00637 117 4YY -0.00086 118 4ZZ 0.00668 119 4XY 0.01078 120 4XZ 0.01509 121 4YZ 0.00783 122 16 C 1S 1.99261 123 2S 0.69756 124 2PX 0.60435 125 2PY 0.70764 126 2PZ 0.71347 127 3S 0.48199 128 3PX 0.13255 129 3PY 0.23491 130 3PZ 0.25930 131 4XX 0.00637 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01078 135 4XZ 0.01509 136 4YZ 0.00783 137 17 C 1S 1.99195 138 2S 0.70945 139 2PX 0.71840 140 2PY 0.53872 141 2PZ 0.73217 142 3S 0.44131 143 3PX 0.23053 144 3PY 0.10519 145 3PZ 0.24303 146 4XX 0.01302 147 4YY 0.00460 148 4ZZ 0.01385 149 4XY 0.01904 150 4XZ 0.00722 151 4YZ 0.02011 152 18 H 1S 0.54209 153 2S 0.31911 154 19 H 1S 0.54247 155 2S 0.33106 156 20 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87749 159 2PY 0.96183 160 2PZ 1.07858 161 3S 1.01987 162 3PX 0.47568 163 3PY 0.56538 164 3PZ 0.63507 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01086 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00529 171 21 O 1S 1.99232 172 2S 0.89334 173 2PX 0.87749 174 2PY 0.96183 175 2PZ 1.07858 176 3S 1.01987 177 3PX 0.47568 178 3PY 0.56538 179 3PZ 0.63507 180 4XX 0.00631 181 4YY -0.00268 182 4ZZ -0.01086 183 4XY 0.00775 184 4XZ 0.00335 185 4YZ 0.00529 186 22 H 1S 0.53916 187 2S 0.32744 188 23 H 1S 0.53916 189 2S 0.32744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.664726 -0.045469 -0.030771 -0.029883 0.360505 2 C 0.664726 4.941697 0.360505 -0.029883 -0.030771 -0.045469 3 C -0.045469 0.360505 5.082385 0.327552 -0.043913 0.008008 4 C -0.030771 -0.029883 0.327552 5.111681 0.351543 -0.043913 5 C -0.029883 -0.030771 -0.043913 0.351543 5.111681 0.327552 6 C 0.360505 -0.045469 0.008008 -0.043913 0.327552 5.082385 7 H 0.367828 -0.047095 0.005446 -0.000116 0.003026 -0.042708 8 H -0.047095 0.367828 -0.042708 0.003026 -0.000116 0.005446 9 H 0.006232 -0.036686 0.369219 -0.036562 0.005288 0.000148 10 H 0.000968 0.005205 -0.036319 0.360620 -0.032473 0.001133 11 H 0.005205 0.000968 0.001133 -0.032473 0.360620 -0.036319 12 H -0.036686 0.006232 0.000148 0.005288 -0.036562 0.369219 13 H 0.002201 -0.004543 -0.025572 0.367222 -0.030269 0.001518 14 H -0.004543 0.002201 0.001518 -0.030269 0.367222 -0.025572 15 C -0.028431 -0.026687 0.343218 -0.033795 -0.016249 -0.048107 16 C -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 0.343218 17 C 0.001171 0.001171 0.000408 -0.000047 -0.000047 0.000408 18 H 0.000368 0.000368 -0.000444 0.000014 0.000014 -0.000444 19 H 0.001422 0.001422 0.002649 -0.000086 -0.000086 0.002649 20 O -0.000935 0.005344 -0.049861 0.002811 0.000215 0.000024 21 O 0.005344 -0.000935 0.000024 0.000215 0.002811 -0.049861 22 H 0.000872 0.005960 -0.064674 0.000160 0.000491 0.002838 23 H 0.005960 0.000872 0.002838 0.000491 0.000160 -0.064674 7 8 9 10 11 12 1 C 0.367828 -0.047095 0.006232 0.000968 0.005205 -0.036686 2 C -0.047095 0.367828 -0.036686 0.005205 0.000968 0.006232 3 C 0.005446 -0.042708 0.369219 -0.036319 0.001133 0.000148 4 C -0.000116 0.003026 -0.036562 0.360620 -0.032473 0.005288 5 C 0.003026 -0.000116 0.005288 -0.032473 0.360620 -0.036562 6 C -0.042708 0.005446 0.000148 0.001133 -0.036319 0.369219 7 H 0.592201 -0.006758 -0.000137 0.000018 -0.000170 -0.005661 8 H -0.006758 0.592201 -0.005661 -0.000170 0.000018 -0.000137 9 H -0.000137 -0.005661 0.606830 -0.001858 -0.000157 0.000001 10 H 0.000018 -0.000170 -0.001858 0.605967 -0.008683 -0.000157 11 H -0.000170 0.000018 -0.000157 -0.008683 0.605967 -0.001858 12 H -0.005661 -0.000137 0.000001 -0.000157 -0.001858 0.606830 13 H -0.000009 0.000506 -0.002562 -0.036783 0.004279 -0.000133 14 H 0.000506 -0.000009 -0.000133 0.004279 -0.036783 -0.002562 15 C 0.000063 0.002309 -0.037270 -0.005205 0.001435 0.005480 16 C 0.002309 0.000063 0.005480 0.001435 -0.005205 -0.037270 17 C -0.000082 -0.000082 -0.000365 -0.000008 -0.000008 -0.000365 18 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 19 H 0.000313 0.000313 0.000090 -0.000003 -0.000003 0.000090 20 O -0.000027 0.000132 0.000432 0.000069 0.000001 -0.000065 21 O 0.000132 -0.000027 -0.000065 0.000001 0.000069 0.000432 22 H 0.000019 -0.000173 -0.003932 0.006535 -0.000441 -0.000193 23 H -0.000173 0.000019 -0.000193 -0.000441 0.006535 -0.003932 13 14 15 16 17 18 1 C 0.002201 -0.004543 -0.028431 -0.026687 0.001171 0.000368 2 C -0.004543 0.002201 -0.026687 -0.028431 0.001171 0.000368 3 C -0.025572 0.001518 0.343218 -0.048107 0.000408 -0.000444 4 C 0.367222 -0.030269 -0.033795 -0.016249 -0.000047 0.000014 5 C -0.030269 0.367222 -0.016249 -0.033795 -0.000047 0.000014 6 C 0.001518 -0.025572 -0.048107 0.343218 0.000408 -0.000444 7 H -0.000009 0.000506 0.000063 0.002309 -0.000082 -0.000003 8 H 0.000506 -0.000009 0.002309 0.000063 -0.000082 -0.000003 9 H -0.002562 -0.000133 -0.037270 0.005480 -0.000365 -0.000004 10 H -0.036783 0.004279 -0.005205 0.001435 -0.000008 0.000000 11 H 0.004279 -0.036783 0.001435 -0.005205 -0.000008 0.000000 12 H -0.000133 -0.002562 0.005480 -0.037270 -0.000365 -0.000004 13 H 0.583397 -0.009863 0.003783 0.000220 0.000002 0.000000 14 H -0.009863 0.583397 0.000220 0.003783 0.000002 0.000000 15 C 0.003783 0.000220 4.892630 0.331143 -0.059602 0.003252 16 C 0.000220 0.003783 0.331143 4.892630 -0.059602 0.003252 17 C 0.000002 0.000002 -0.059602 -0.059602 4.639607 0.364983 18 H 0.000000 0.000000 0.003252 0.003252 0.364983 0.627349 19 H 0.000001 0.000001 0.001235 0.001235 0.358832 -0.069857 20 O -0.000061 0.000001 0.246287 -0.036361 0.264797 -0.034084 21 O 0.000001 -0.000061 -0.036361 0.246287 0.264797 -0.034084 22 H -0.000230 0.000020 0.365726 -0.034798 0.006309 0.000260 23 H 0.000020 -0.000230 -0.034798 0.365726 0.006309 0.000260 19 20 21 22 23 1 C 0.001422 -0.000935 0.005344 0.000872 0.005960 2 C 0.001422 0.005344 -0.000935 0.005960 0.000872 3 C 0.002649 -0.049861 0.000024 -0.064674 0.002838 4 C -0.000086 0.002811 0.000215 0.000160 0.000491 5 C -0.000086 0.000215 0.002811 0.000491 0.000160 6 C 0.002649 0.000024 -0.049861 0.002838 -0.064674 7 H 0.000313 -0.000027 0.000132 0.000019 -0.000173 8 H 0.000313 0.000132 -0.000027 -0.000173 0.000019 9 H 0.000090 0.000432 -0.000065 -0.003932 -0.000193 10 H -0.000003 0.000069 0.000001 0.006535 -0.000441 11 H -0.000003 0.000001 0.000069 -0.000441 0.006535 12 H 0.000090 -0.000065 0.000432 -0.000193 -0.003932 13 H 0.000001 -0.000061 0.000001 -0.000230 0.000020 14 H 0.000001 0.000001 -0.000061 0.000020 -0.000230 15 C 0.001235 0.246287 -0.036361 0.365726 -0.034798 16 C 0.001235 -0.036361 0.246287 -0.034798 0.365726 17 C 0.358832 0.264797 0.264797 0.006309 0.006309 18 H -0.069857 -0.034084 -0.034084 0.000260 0.000260 19 H 0.673620 -0.049626 -0.049626 -0.000527 -0.000527 20 O -0.049626 8.247638 -0.048662 -0.041649 0.002296 21 O -0.049626 -0.048662 8.247638 0.002296 -0.041649 22 H -0.000527 -0.041649 0.002296 0.627299 -0.005568 23 H -0.000527 0.002296 -0.041649 -0.005568 0.627299 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147984 4 C -0.276459 5 C -0.276459 6 C -0.147984 7 H 0.131078 8 H 0.131078 9 H 0.131865 10 H 0.135870 11 H 0.135870 12 H 0.131865 13 H 0.146875 14 H 0.146875 15 C 0.129724 16 C 0.129724 17 C 0.211411 18 H 0.138807 19 H 0.126467 20 O -0.508716 21 O -0.508716 22 H 0.133402 23 H 0.133402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C 0.006286 5 C 0.006286 6 C -0.016118 15 C 0.263126 16 C 0.263126 17 C 0.476684 20 O -0.508716 21 O -0.508716 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7018 YYYY= -445.6100 ZZZZ= -349.6687 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066124378D+02 E-N=-2.515053754037D+03 KE= 4.960199763390D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149503 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410118 1.247953 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418583 34 O -0.348714 1.567187 35 O -0.344940 1.574101 36 O -0.325571 2.237077 37 O -0.309059 1.459703 38 O -0.302317 1.580024 39 O -0.261942 1.612209 40 O -0.257652 2.138172 41 O -0.232180 1.732964 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647516 47 V 0.139419 1.036994 48 V 0.145294 1.227538 49 V 0.145501 1.326065 50 V 0.161939 1.279273 51 V 0.163583 1.437119 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720957 57 V 0.211609 1.642389 58 V 0.224739 1.678882 59 V 0.228396 1.345012 60 V 0.238406 2.262718 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084214 67 V 0.414580 2.306761 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955131 71 V 0.535601 1.884556 72 V 0.540798 2.627000 73 V 0.559943 2.117024 74 V 0.564685 2.336915 75 V 0.581442 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488713 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258092 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570432 92 V 0.841881 2.706107 93 V 0.854250 2.520539 94 V 0.856024 2.398337 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818867 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697229 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655763 108 V 1.107316 2.604108 109 V 1.108403 2.749575 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421370 116 V 1.300878 2.671132 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447028 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704471 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817099 150 V 2.222344 3.630895 151 V 2.245368 3.718285 152 V 2.250939 3.954377 153 V 2.282066 3.635575 154 V 2.285167 3.656075 155 V 2.310645 3.676164 156 V 2.364172 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336327 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028665 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511250 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199763390D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d)|C9H12O2|LO915|20-M ar-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint||endo IRD final B3LYP||0,1|C,0.62770 72944,-0.6693715938,1.4872321834|C,0.6277077253,0.6693772127,1.4872293 382|C,0.7331130202,1.2945555557,0.1156509981|C,2.0391859512,0.77798777 08,-0.5569695204|C,2.0391854751,-0.7779917268,-0.5569661905|C,0.733112 2071,-1.2945558341,0.1156565047|H,0.5579314862,-1.277758728,2.38489805 02|H,0.5579323152,1.2777682078,2.3848926198|H,0.7141446562,2.387803745 7,0.1497081974|H,2.1041456766,1.1685257454,-1.5805195057|H,2.104144995 2,-1.1685341213,-1.5805145017|H,0.7141431605,-2.3878038683,0.149718346 |H,2.9038607591,1.1697359041,-0.0129046527|H,2.9038600246,-1.169738059 4,-0.0128996156|C,-0.4346936277,0.776902168,-0.7610754753|C,-0.4346940 824,-0.776905441,-0.7610722327|C,-2.3435695584,0.0000010656,0.27653602 08|H,-3.4027056946,0.0000008125,-0.0082600642|H,-2.2471873627,0.000003 2383,1.3720485435|O,-1.7231988648,1.1438244197,-0.2756278381|O,-1.7231 995941,-1.1438249064,-0.2756232525|H,-0.338945698,1.1878028542,-1.7737 579649|H,-0.3389462641,-1.1878104188,-1.7737529877||Version=EM64W-G09R evD.01|State=1-A|HF=-500.5857096|RMSD=4.115e-009|RMSF=2.692e-005|Dipol e=0.6590061,-0.0000001,0.0376864|Quadrupole=-0.6949415,-1.3340648,2.02 90063,-0.0000032,-1.4613262,0.0000071|PG=C01 [X(C9H12O2)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 25 minutes 58.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 10:07:59 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_final_B3LYP.chk" -------------------- endo IRD final B3LYP -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6277072944,-0.6693715938,1.4872321834 C,0,0.6277077253,0.6693772127,1.4872293382 C,0,0.7331130202,1.2945555557,0.1156509981 C,0,2.0391859512,0.7779877708,-0.5569695204 C,0,2.0391854751,-0.7779917268,-0.5569661905 C,0,0.7331122071,-1.2945558341,0.1156565047 H,0,0.5579314862,-1.277758728,2.3848980502 H,0,0.5579323152,1.2777682078,2.3848926198 H,0,0.7141446562,2.3878037457,0.1497081974 H,0,2.1041456766,1.1685257454,-1.5805195057 H,0,2.1041449952,-1.1685341213,-1.5805145017 H,0,0.7141431605,-2.3878038683,0.149718346 H,0,2.9038607591,1.1697359041,-0.0129046527 H,0,2.9038600246,-1.1697380594,-0.0128996156 C,0,-0.4346936277,0.776902168,-0.7610754753 C,0,-0.4346940824,-0.776905441,-0.7610722327 C,0,-2.3435695584,0.0000010656,0.2765360208 H,0,-3.4027056946,0.0000008125,-0.0082600642 H,0,-2.2471873627,0.0000032383,1.3720485435 O,0,-1.7231988648,1.1438244197,-0.2756278381 O,0,-1.7231995941,-1.1438249064,-0.2756232525 H,0,-0.338945698,1.1878028542,-1.7737579649 H,0,-0.3389462641,-1.1878104188,-1.7737529877 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.556 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0974 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5573 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.425 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.0971 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.425 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.0971 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0968 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.0997 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.4135 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.4135 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.0472 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5123 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4405 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.0472 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.5123 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.2597 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.5825 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 108.8346 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.069 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 106.0766 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 109.7826 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.3728 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.5384 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.2239 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.8463 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.98 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 106.8328 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3728 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.8463 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.98 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.5384 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 109.2239 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 106.8328 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.2596 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.5825 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 108.8346 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.069 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 106.0766 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 109.7826 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.5188 calculate D2E/DX2 analytically ! ! A32 A(3,15,20) 113.7507 calculate D2E/DX2 analytically ! ! A33 A(3,15,22) 109.3555 calculate D2E/DX2 analytically ! ! A34 A(16,15,20) 104.9214 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 111.9965 calculate D2E/DX2 analytically ! ! A36 A(20,15,22) 107.2743 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(6,16,21) 113.7507 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 109.3555 calculate D2E/DX2 analytically ! ! A40 A(15,16,21) 104.9214 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 111.9965 calculate D2E/DX2 analytically ! ! A42 A(21,16,23) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 110.0784 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 108.8076 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 108.8075 calculate D2E/DX2 analytically ! ! A46 A(19,17,20) 110.5276 calculate D2E/DX2 analytically ! ! A47 A(19,17,21) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(20,17,21) 108.0348 calculate D2E/DX2 analytically ! ! A49 A(15,20,17) 108.7574 calculate D2E/DX2 analytically ! ! A50 A(16,21,17) 108.7574 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9498 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9498 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.749 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.0752 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -57.1264 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -122.2998 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.8761 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 122.8248 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.749 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.0752 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 57.1264 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 122.2998 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.8761 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -122.8248 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 54.7007 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 176.3723 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -66.9376 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 178.7878 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -59.5406 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 57.1495 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -61.971 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 59.7006 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,13) 176.3907 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -54.2164 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,20) 62.8136 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,22) -177.2902 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 62.068 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,20) 179.098 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,22) -61.0058 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) -177.8495 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,20) -60.8196 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,22) 59.0767 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.8797 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -120.573 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.8797 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 118.5473 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 120.5731 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -118.5473 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.7007 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -178.7878 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 61.971 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -176.3723 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 59.5406 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -59.7006 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 66.9376 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -57.1495 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,16) -176.3907 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,15) 54.2164 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,21) -62.8136 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) 177.2902 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,15) -62.068 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,21) -179.098 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) 61.0057 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,15) 177.8495 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,21) 60.8196 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) -59.0767 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,6) 0.0 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,21) 122.4587 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,23) -121.4961 calculate D2E/DX2 analytically ! ! D65 D(20,15,16,6) -122.4586 calculate D2E/DX2 analytically ! ! D66 D(20,15,16,21) 0.0 calculate D2E/DX2 analytically ! ! D67 D(20,15,16,23) 116.0453 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,6) 121.4961 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,21) -116.0452 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.0 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,17) -106.8077 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,17) 12.8639 calculate D2E/DX2 analytically ! ! D73 D(22,15,20,17) 132.1255 calculate D2E/DX2 analytically ! ! D74 D(6,16,21,17) 106.8077 calculate D2E/DX2 analytically ! ! D75 D(15,16,21,17) -12.8639 calculate D2E/DX2 analytically ! ! D76 D(23,16,21,17) -132.1255 calculate D2E/DX2 analytically ! ! D77 D(18,17,20,15) -139.4517 calculate D2E/DX2 analytically ! ! D78 D(19,17,20,15) 99.5654 calculate D2E/DX2 analytically ! ! D79 D(21,17,20,15) -21.4784 calculate D2E/DX2 analytically ! ! D80 D(18,17,21,16) 139.4517 calculate D2E/DX2 analytically ! ! D81 D(19,17,21,16) -99.5654 calculate D2E/DX2 analytically ! ! D82 D(20,17,21,16) 21.4784 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 0.627707 -0.669372 1.487232 2 6 0 0.627708 0.669377 1.487229 3 6 0 0.733113 1.294556 0.115651 4 6 0 2.039186 0.777988 -0.556970 5 6 0 2.039185 -0.777992 -0.556966 6 6 0 0.733112 -1.294556 0.115657 7 1 0 0.557931 -1.277759 2.384898 8 1 0 0.557932 1.277768 2.384893 9 1 0 0.714145 2.387804 0.149708 10 1 0 2.104146 1.168526 -1.580520 11 1 0 2.104145 -1.168534 -1.580515 12 1 0 0.714143 -2.387804 0.149718 13 1 0 2.903861 1.169736 -0.012905 14 1 0 2.903860 -1.169738 -0.012900 15 6 0 -0.434694 0.776902 -0.761075 16 6 0 -0.434694 -0.776905 -0.761072 17 6 0 -2.343570 0.000001 0.276536 18 1 0 -3.402706 0.000001 -0.008260 19 1 0 -2.247187 0.000003 1.372049 20 8 0 -1.723199 1.143824 -0.275628 21 8 0 -1.723200 -1.143825 -0.275623 22 1 0 -0.338946 1.187803 -1.773758 23 1 0 -0.338946 -1.187810 -1.773753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 2.875045 2.486527 1.557269 0.000000 5 C 2.486527 2.875045 2.540412 1.555979 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 1.086650 2.145231 3.434672 3.882627 3.331433 8 H 2.145231 1.086650 2.276055 3.331433 3.882627 9 H 3.338078 2.179317 1.093943 2.201508 3.503910 10 H 3.868958 3.440945 2.184630 1.097449 2.200184 11 H 3.440945 3.868958 3.289911 2.200184 1.097449 12 H 2.179317 3.338078 3.682566 3.503910 2.201508 13 H 3.288404 2.771576 2.178130 1.094137 2.199388 14 H 2.771576 3.288404 3.286550 2.199388 1.094137 15 C 2.876681 2.489002 1.549318 2.482285 2.929067 16 C 2.489002 2.876681 2.534436 2.929067 2.482285 17 C 3.277550 3.277550 3.341816 4.528636 4.528636 18 H 4.350722 4.350722 4.335461 5.524539 5.524539 19 H 2.954039 2.954040 3.483761 4.764385 4.764385 20 O 3.452842 2.976496 2.491844 3.790584 4.234155 21 O 2.976496 3.452842 3.483140 4.234155 3.790584 22 H 3.875251 3.440526 2.174988 2.702597 3.316691 23 H 3.440526 3.875251 3.298681 3.316691 2.702597 6 7 8 9 10 6 C 0.000000 7 H 2.276055 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682566 4.296141 2.500526 0.000000 10 H 3.289911 4.909137 4.257605 2.532278 0.000000 11 H 2.184630 4.257605 4.909137 4.192053 2.337060 12 H 1.093943 2.500526 4.296141 4.775608 4.192053 13 H 3.286550 4.152478 3.356260 2.510974 1.759819 14 H 2.178130 3.356260 4.152478 4.180598 2.926509 15 C 2.534436 3.886397 3.336658 2.178155 2.696398 16 C 1.549318 3.336658 3.886398 3.487798 3.301803 17 C 3.341815 3.807436 3.807436 3.881662 4.959463 18 H 4.335461 4.800679 4.800679 4.761829 5.844901 19 H 3.483761 3.244570 3.244570 3.995647 5.386762 20 O 3.483140 4.259814 3.507117 2.769303 4.043751 21 O 2.491844 3.507117 4.259815 4.312071 4.658143 22 H 3.298682 4.917093 4.255215 2.499745 2.450797 23 H 2.174988 4.255215 4.917093 4.194487 3.399758 11 12 13 14 15 11 H 0.000000 12 H 2.532278 0.000000 13 H 2.926509 4.180598 0.000000 14 H 1.759819 2.510974 2.339474 0.000000 15 C 3.301803 3.487798 3.443838 3.936384 0.000000 16 C 2.696398 2.178155 3.936384 3.443838 1.553808 17 C 4.959463 3.881662 5.384012 5.384012 2.307384 18 H 5.844901 4.761829 6.414131 6.414131 3.159019 19 H 5.386762 3.995647 5.460739 5.460739 2.904983 20 O 4.658143 4.312071 4.634585 5.179891 1.424969 21 O 4.043751 2.769303 5.179891 4.634585 2.363282 22 H 3.399759 4.194487 3.690085 4.378859 1.097056 23 H 2.450797 2.499745 4.378859 3.690085 2.212415 16 17 18 19 20 16 C 0.000000 17 C 2.307384 0.000000 18 H 3.159019 1.096758 0.000000 19 H 2.904982 1.099744 1.800132 0.000000 20 O 2.363282 1.413533 2.049527 2.073096 0.000000 21 O 1.424969 1.413533 2.049527 2.073096 2.287649 22 H 2.212415 3.103723 3.730212 3.866310 2.040217 23 H 1.097056 3.103723 3.730212 3.866310 3.097911 21 22 23 21 O 0.000000 22 H 3.097911 0.000000 23 H 2.040217 2.375613 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632222 0.669374 1.479901 2 6 0 -0.632222 -0.669375 1.479901 3 6 0 -0.731374 -1.294556 0.107858 4 6 0 -2.034367 -0.777990 -0.570710 5 6 0 -2.034367 0.777990 -0.570710 6 6 0 -0.731374 1.294556 0.107858 7 1 0 -0.566539 1.277763 2.377875 8 1 0 -0.566539 -1.277764 2.377874 9 1 0 -0.712561 -2.387804 0.142003 10 1 0 -2.094661 -1.168530 -1.594545 11 1 0 -2.094661 1.168530 -1.594545 12 1 0 -0.712561 2.387804 0.142004 13 1 0 -2.901513 -1.169737 -0.030592 14 1 0 -2.901513 1.169737 -0.030591 15 6 0 0.440417 -0.776904 -0.763537 16 6 0 0.440417 0.776904 -0.763537 17 6 0 2.344543 0.000000 0.282763 18 1 0 3.404966 0.000000 0.002797 19 1 0 2.243168 0.000000 1.377825 20 8 0 1.726696 -1.143825 -0.272221 21 8 0 1.726696 1.143825 -0.272221 22 1 0 0.349286 -1.187807 -1.776645 23 1 0 0.349286 1.187807 -1.776645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622976 1.0592411 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.194726008830 1.264933988594 2.796608078936 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.194726008830 1.264933988594 2.796608078936 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.194726008830 1.264933988594 2.796608078936 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.194726008830 1.264933988594 2.796608078936 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.194726106308 -1.264934616312 2.796607795145 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.194726106308 -1.264934616312 2.796607795145 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.194726106308 -1.264934616312 2.796607795145 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.194726106308 -1.264934616312 2.796607795145 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.382096339918 -2.446355743170 0.203821728151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.382096339918 -2.446355743170 0.203821728151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.382096339918 -2.446355743170 0.203821728151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.382096339918 -2.446355743170 0.203821728151 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.844397290727 -1.470187357536 -1.078485867855 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.844397290727 -1.470187357536 -1.078485867855 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.844397290727 -1.470187357536 -1.078485867855 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.844397290727 -1.470187357536 -1.078485867855 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.844397224118 1.470187761287 -1.078485494461 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.844397224118 1.470187761287 -1.078485494461 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.844397224118 1.470187761287 -1.078485494461 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.844397224118 1.470187761287 -1.078485494461 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.382096189491 2.446355711053 0.203822284622 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.382096189491 2.446355711053 0.203822284622 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.382096189491 2.446355711053 0.203822284622 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.382096189491 2.446355711053 0.203822284622 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.070602847393 2.414622507540 4.493531822633 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.070602847393 2.414622507540 4.493531822633 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -1.070603045922 -2.414623526373 4.493531281990 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -1.070603045922 -2.414623526373 4.493531281990 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.346544496229 -4.512295277824 0.268347390669 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.346544496229 -4.512295277824 0.268347390669 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.958335239748 -2.208201102894 -3.013252992979 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.958335239748 -2.208201102894 -3.013252992979 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.958335203745 2.208202001444 -3.013252427759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.958335203745 2.208202001444 -3.013252427759 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.346544226349 4.512295230716 0.268348401536 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.346544226349 4.512295230716 0.268348401536 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.483065164787 -2.210482434713 -0.057809602985 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.483065164787 -2.210482434713 -0.057809602985 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.483065029639 2.210482651164 -0.057808983904 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.483065029639 2.210482651164 -0.057808983904 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.832267161346 -1.468135320028 -1.442876695189 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 0.832267161346 -1.468135320028 -1.442876695189 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 0.832267161346 -1.468135320028 -1.442876695189 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.832267161346 -1.468135320028 -1.442876695189 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.832267189217 1.468135524184 -1.442876478783 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 0.832267189217 1.468135524184 -1.442876478783 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 0.832267189217 1.468135524184 -1.442876478783 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.832267189217 1.468135524184 -1.442876478783 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.430544227771 -0.000000036517 0.534344230049 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.430544227771 -0.000000036517 0.534344230049 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.430544227771 -0.000000036517 0.534344230049 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.430544227771 -0.000000036517 0.534344230049 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.434453848881 -0.000000075753 0.005286413287 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.434453848881 -0.000000075753 0.005286413287 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 4.238973630272 -0.000000026137 2.603711148192 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 4.238973630272 -0.000000026137 2.603711148192 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.262982520674 -2.161515352433 -0.514422804145 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.262982520674 -2.161515352433 -0.514422804145 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.262982520674 -2.161515352433 -0.514422804145 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.262982520674 -2.161515352433 -0.514422804145 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.262982676564 2.161515362070 -0.514422841172 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 3.262982676564 2.161515362070 -0.514422841172 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 3.262982676564 2.161515362070 -0.514422841172 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.262982676564 2.161515362070 -0.514422841172 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.660054942206 -2.244628988569 -3.357372569362 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.660054942206 -2.244628988569 -3.357372569362 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.660054740895 2.244629494964 -3.357372202477 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.660054740895 2.244629494964 -3.357372202477 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066124378 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_final_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-13 7.72D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.59D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 7 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 8 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 9 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 11 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 12 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 13 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 14 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 16 2 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 18 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 19 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 20 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 21 3S 0.00009 0.00025 0.00091 0.00003 0.00294 22 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 23 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 24 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 25 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 26 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 27 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 28 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 29 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 30 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 31 3 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 32 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 33 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 34 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 35 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 36 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 37 3PX 0.00018 -0.00030 -0.00020 0.00182 0.00267 38 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 39 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 40 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 41 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 42 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 43 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 44 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 47 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 48 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 49 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 50 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 51 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 52 3PX 0.00045 -0.00027 0.00025 0.00044 0.00097 53 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 54 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 55 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 56 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 57 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 58 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 59 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 60 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 61 5 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 62 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 63 2PX 0.00003 0.00003 -0.00001 -0.00010 0.00014 64 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 65 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 66 3S -0.00066 -0.00048 0.00016 0.00054 -0.00079 67 3PX -0.00045 -0.00027 0.00025 0.00044 -0.00097 68 3PY 0.00012 -0.00007 -0.00014 0.00009 -0.00025 69 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 70 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 71 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 72 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 73 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 74 4XZ -0.00001 0.00000 0.00002 -0.00003 0.00005 75 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 76 6 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 77 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 78 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 79 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 80 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 81 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 82 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 83 3PY 0.00005 0.00017 0.00067 -0.00046 0.00144 84 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 85 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 86 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 87 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 88 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 89 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 90 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 91 7 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 92 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 93 8 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 94 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 95 9 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 96 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 97 10 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 98 2S -0.00004 0.00003 0.00001 -0.00041 -0.00053 99 11 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 100 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 101 12 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 102 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 103 13 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 104 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 105 14 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 106 2S -0.00014 -0.00006 0.00011 0.00041 -0.00062 107 15 C 1S -0.00001 -0.00001 -0.00018 0.70222 0.70256 108 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 109 2PX -0.00026 0.00020 0.00002 0.00041 0.00029 110 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 111 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 112 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02515 113 3PX 0.00142 -0.00074 0.00080 0.00035 0.00035 114 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 115 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 116 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 117 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 118 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 119 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 120 4XZ -0.00005 0.00004 0.00014 0.00009 0.00008 121 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 122 16 C 1S 0.00001 -0.00001 -0.00018 0.70222 -0.70256 123 2S 0.00011 0.00017 -0.00039 0.03513 -0.03645 124 2PX 0.00026 0.00020 0.00002 0.00041 -0.00029 125 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 126 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 127 3S -0.00157 -0.00120 0.00121 -0.01053 0.02515 128 3PX -0.00142 -0.00074 0.00080 0.00035 -0.00035 129 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 130 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 131 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 132 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 133 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 134 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 135 4XZ 0.00005 0.00004 0.00014 0.00009 -0.00008 136 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 137 17 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 138 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 139 2PX 0.00000 -0.00019 -0.00080 0.00002 0.00000 140 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 141 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 142 3S 0.00000 -0.00295 -0.01382 0.00293 0.00000 143 3PX 0.00000 0.00061 0.00078 -0.00182 0.00000 144 3PY -0.00122 0.00000 0.00000 0.00000 0.00006 145 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 146 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 147 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 148 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 149 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00007 0.00005 0.00020 0.00000 151 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 152 18 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 153 2S 0.00000 0.00010 0.00232 0.00039 0.00000 154 19 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 155 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 156 20 O 1S -0.70171 0.70217 -0.00008 -0.00006 -0.00017 157 2S -0.01813 0.01821 -0.00003 -0.00006 -0.00059 158 2PX 0.00024 -0.00023 -0.00010 0.00009 0.00006 159 2PY -0.00059 0.00056 -0.00002 0.00001 -0.00003 160 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 161 3S -0.00954 0.00942 0.00131 0.00086 0.00504 162 3PX 0.00036 -0.00022 0.00064 -0.00051 -0.00128 163 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 164 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 165 4XX 0.00585 -0.00583 -0.00019 -0.00036 -0.00057 166 4YY 0.00584 -0.00592 -0.00050 -0.00002 -0.00045 167 4ZZ 0.00583 -0.00582 0.00001 -0.00012 -0.00035 168 4XY 0.00001 0.00000 -0.00017 0.00009 0.00012 169 4XZ 0.00000 -0.00004 -0.00016 -0.00021 -0.00028 170 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 171 21 O 1S 0.70217 0.70171 -0.00008 -0.00006 0.00017 172 2S 0.01814 0.01820 -0.00003 -0.00006 0.00059 173 2PX -0.00024 -0.00023 -0.00010 0.00009 -0.00006 174 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 175 2PZ 0.00005 0.00008 -0.00005 0.00006 0.00001 176 3S 0.00955 0.00941 0.00131 0.00086 -0.00504 177 3PX -0.00036 -0.00022 0.00064 -0.00051 0.00128 178 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 179 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 180 4XX -0.00586 -0.00583 -0.00019 -0.00036 0.00057 181 4YY -0.00584 -0.00592 -0.00050 -0.00002 0.00045 182 4ZZ -0.00584 -0.00582 0.00001 -0.00012 0.00035 183 4XY 0.00001 0.00000 0.00017 -0.00009 0.00012 184 4XZ 0.00000 -0.00004 -0.00016 -0.00021 0.00028 185 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 186 22 H 1S -0.00005 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0.000014 5 C -0.030269 0.367222 -0.016249 -0.033795 -0.000047 0.000014 6 C 0.001518 -0.025572 -0.048107 0.343218 0.000408 -0.000444 7 H -0.000009 0.000506 0.000063 0.002309 -0.000082 -0.000003 8 H 0.000506 -0.000009 0.002309 0.000063 -0.000082 -0.000003 9 H -0.002562 -0.000133 -0.037270 0.005480 -0.000365 -0.000004 10 H -0.036783 0.004279 -0.005205 0.001435 -0.000008 0.000000 11 H 0.004279 -0.036783 0.001435 -0.005205 -0.000008 0.000000 12 H -0.000133 -0.002562 0.005480 -0.037270 -0.000365 -0.000004 13 H 0.583397 -0.009863 0.003783 0.000220 0.000002 0.000000 14 H -0.009863 0.583397 0.000220 0.003783 0.000002 0.000000 15 C 0.003783 0.000220 4.892630 0.331143 -0.059602 0.003252 16 C 0.000220 0.003783 0.331143 4.892630 -0.059602 0.003252 17 C 0.000002 0.000002 -0.059602 -0.059602 4.639606 0.364983 18 H 0.000000 0.000000 0.003252 0.003252 0.364983 0.627350 19 H 0.000001 0.000001 0.001235 0.001235 0.358832 -0.069857 20 O -0.000061 0.000001 0.246287 -0.036361 0.264797 -0.034084 21 O 0.000001 -0.000061 -0.036361 0.246287 0.264797 -0.034084 22 H -0.000230 0.000020 0.365726 -0.034798 0.006309 0.000260 23 H 0.000020 -0.000230 -0.034798 0.365726 0.006309 0.000260 19 20 21 22 23 1 C 0.001422 -0.000935 0.005344 0.000872 0.005960 2 C 0.001422 0.005344 -0.000935 0.005960 0.000872 3 C 0.002649 -0.049861 0.000024 -0.064674 0.002838 4 C -0.000086 0.002811 0.000215 0.000160 0.000491 5 C -0.000086 0.000215 0.002811 0.000491 0.000160 6 C 0.002649 0.000024 -0.049861 0.002838 -0.064674 7 H 0.000313 -0.000027 0.000132 0.000019 -0.000173 8 H 0.000313 0.000132 -0.000027 -0.000173 0.000019 9 H 0.000090 0.000432 -0.000065 -0.003932 -0.000193 10 H -0.000003 0.000069 0.000001 0.006535 -0.000441 11 H -0.000003 0.000001 0.000069 -0.000441 0.006535 12 H 0.000090 -0.000065 0.000432 -0.000193 -0.003932 13 H 0.000001 -0.000061 0.000001 -0.000230 0.000020 14 H 0.000001 0.000001 -0.000061 0.000020 -0.000230 15 C 0.001235 0.246287 -0.036361 0.365726 -0.034798 16 C 0.001235 -0.036361 0.246287 -0.034798 0.365726 17 C 0.358832 0.264797 0.264797 0.006309 0.006309 18 H -0.069857 -0.034084 -0.034084 0.000260 0.000260 19 H 0.673620 -0.049626 -0.049626 -0.000527 -0.000527 20 O -0.049626 8.247638 -0.048662 -0.041649 0.002296 21 O -0.049626 -0.048662 8.247638 0.002296 -0.041649 22 H -0.000527 -0.041649 0.002296 0.627299 -0.005568 23 H -0.000527 0.002296 -0.041649 -0.005568 0.627299 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147983 4 C -0.276459 5 C -0.276459 6 C -0.147983 7 H 0.131078 8 H 0.131078 9 H 0.131865 10 H 0.135870 11 H 0.135870 12 H 0.131865 13 H 0.146875 14 H 0.146875 15 C 0.129723 16 C 0.129723 17 C 0.211412 18 H 0.138806 19 H 0.126467 20 O -0.508716 21 O -0.508716 22 H 0.133402 23 H 0.133402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C 0.006286 5 C 0.006286 6 C -0.016118 15 C 0.263126 16 C 0.263126 17 C 0.476685 20 O -0.508716 21 O -0.508716 APT charges: 1 1 C -0.035101 2 C -0.035101 3 C 0.049084 4 C 0.091033 5 C 0.091033 6 C 0.049084 7 H 0.011831 8 H 0.011831 9 H -0.043183 10 H -0.042335 11 H -0.042335 12 H -0.043183 13 H -0.040329 14 H -0.040329 15 C 0.434933 16 C 0.434933 17 C 0.839480 18 H -0.079989 19 H -0.093061 20 O -0.688287 21 O -0.688287 22 H -0.070861 23 H -0.070861 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C -0.023271 3 C 0.005901 4 C 0.008369 5 C 0.008369 6 C 0.005901 15 C 0.364073 16 C 0.364073 17 C 0.666429 20 O -0.688287 21 O -0.688287 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066124378D+02 E-N=-2.515053751647D+03 KE= 4.960199754816D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149503 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410119 1.247953 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418583 34 O -0.348714 1.567187 35 O -0.344940 1.574100 36 O -0.325571 2.237078 37 O -0.309059 1.459703 38 O -0.302317 1.580025 39 O -0.261942 1.612207 40 O -0.257652 2.138172 41 O -0.232180 1.732966 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647514 47 V 0.139419 1.036993 48 V 0.145294 1.227537 49 V 0.145501 1.326066 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720955 57 V 0.211609 1.642390 58 V 0.224739 1.678881 59 V 0.228396 1.345012 60 V 0.238406 2.262719 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084208 67 V 0.414580 2.306767 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955130 71 V 0.535601 1.884556 72 V 0.540798 2.627000 73 V 0.559943 2.117025 74 V 0.564685 2.336914 75 V 0.581442 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488713 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258093 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570432 92 V 0.841881 2.706107 93 V 0.854250 2.520540 94 V 0.856024 2.398337 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818866 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697229 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655763 108 V 1.107316 2.604108 109 V 1.108403 2.749576 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421370 116 V 1.300878 2.671132 117 V 1.385276 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447028 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704471 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817098 150 V 2.222344 3.630895 151 V 2.245368 3.718285 152 V 2.250939 3.954377 153 V 2.282066 3.635575 154 V 2.285167 3.656075 155 V 2.310645 3.676163 156 V 2.364172 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336327 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184722 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511250 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199754816D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8774 0.0004 0.0006 0.0011 8.7541 9.6998 Low frequencies --- 82.0108 179.8823 221.6573 Diagonal vibrational polarizability: 11.8381959 3.6653977 7.4603887 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0106 179.8776 221.6569 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1511 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 -0.07 0.00 0.02 -0.03 -0.07 0.02 2 6 0.06 0.12 0.03 -0.07 0.00 0.02 0.03 -0.07 -0.02 3 6 0.06 0.03 0.07 -0.03 0.00 0.02 0.00 -0.01 -0.04 4 6 0.00 -0.07 0.11 0.01 0.00 -0.05 -0.08 0.00 0.13 5 6 0.00 -0.07 -0.11 0.01 0.00 -0.05 0.08 0.00 -0.13 6 6 -0.06 0.03 -0.07 -0.03 0.00 0.02 0.00 -0.01 0.04 7 1 -0.10 0.17 -0.07 -0.10 0.00 0.02 -0.04 -0.09 0.04 8 1 0.10 0.17 0.07 -0.10 0.00 0.02 0.04 -0.09 -0.04 9 1 0.12 0.04 0.13 -0.03 0.00 0.02 0.01 -0.01 -0.08 10 1 -0.10 -0.22 0.17 0.06 0.00 -0.05 -0.38 -0.17 0.22 11 1 0.10 -0.22 -0.17 0.06 0.00 -0.05 0.38 -0.17 -0.22 12 1 -0.12 0.04 -0.13 -0.03 0.00 0.02 -0.01 -0.01 0.08 13 1 0.05 0.00 0.25 -0.02 0.00 -0.09 0.01 0.19 0.42 14 1 -0.05 0.00 -0.25 -0.02 0.00 -0.09 -0.01 0.19 -0.42 15 6 -0.03 0.04 -0.05 0.00 0.00 0.05 -0.01 0.04 -0.02 16 6 0.03 0.04 0.05 0.00 0.00 0.05 0.01 0.04 0.02 17 6 0.00 -0.15 0.00 0.19 0.00 -0.21 0.00 0.03 0.00 18 1 0.00 -0.06 0.00 0.09 0.00 -0.62 0.00 -0.01 0.00 19 1 0.00 -0.40 0.00 0.64 0.00 -0.16 0.00 0.07 0.00 20 8 0.04 -0.03 -0.28 -0.02 -0.02 0.07 -0.03 0.02 0.05 21 8 -0.04 -0.03 0.28 -0.02 0.02 0.07 0.03 0.02 -0.05 22 1 -0.18 0.10 -0.05 0.00 0.02 0.04 0.03 0.06 -0.03 23 1 0.18 0.10 0.05 0.00 -0.02 0.04 -0.03 0.06 0.03 4 5 6 A A A Frequencies -- 223.0801 340.8105 349.4035 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9143 0.1466 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 2 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 3 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 4 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 5 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 6 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 7 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 8 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 9 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 10 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 11 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 12 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 13 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 14 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 15 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 16 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 17 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 18 1 -0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 -0.02 19 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 20 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 21 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 22 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 23 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 7 8 9 A A A Frequencies -- 408.3576 482.8104 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 2 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 3 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 4 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 5 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 6 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 7 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 8 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 9 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 10 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 11 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 12 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 13 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 14 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 15 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 16 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 17 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 20 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 22 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 23 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7859 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 2 6 0.04 0.01 0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 3 6 0.02 0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 4 6 -0.12 0.04 -0.07 0.17 0.08 0.08 0.07 0.01 0.03 5 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 6 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 7 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 8 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 9 1 0.06 0.30 -0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 10 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 11 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 12 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 -0.01 -0.03 -0.01 13 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 0.09 0.06 0.11 14 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 15 6 0.08 0.05 -0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 16 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 17 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 19 1 0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 20 8 -0.01 -0.01 0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 21 8 -0.01 0.01 0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 22 1 0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 23 1 0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 13 14 15 A A A Frequencies -- 744.3298 791.6755 812.5851 Red. masses -- 7.1263 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8496 4.4203 6.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 2 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 3 6 0.02 0.05 -0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 4 6 0.06 0.00 0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 5 6 0.06 0.00 0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 6 6 0.02 -0.05 -0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 7 1 0.36 0.03 -0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 8 1 0.36 -0.03 -0.06 0.02 0.07 0.05 0.18 0.04 0.13 9 1 0.13 0.05 -0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 10 1 0.01 -0.01 0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 11 1 0.01 0.01 0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 12 1 0.13 -0.05 -0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 13 1 0.08 0.02 0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 14 1 0.08 -0.02 0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 15 6 -0.08 0.14 -0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 16 6 -0.08 -0.14 -0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 17 6 0.15 0.00 0.13 0.04 0.00 0.03 0.00 -0.03 0.00 18 1 0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 19 1 0.40 0.00 0.18 0.09 0.00 0.04 0.00 0.03 0.00 20 8 -0.05 0.40 -0.03 0.02 0.03 0.02 0.18 -0.14 0.04 21 8 -0.05 -0.40 -0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 22 1 0.00 0.01 0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 23 1 0.00 -0.01 0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8209 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 2 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 3 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 4 6 0.02 0.09 0.11 0.03 -0.05 0.01 0.10 0.13 0.00 5 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 6 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 7 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 8 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 9 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 10 1 0.37 0.35 -0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 11 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 12 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 13 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 0.11 0.34 0.17 14 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 15 6 0.00 0.06 0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 16 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 17 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.02 18 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 19 1 -0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 0.02 20 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 0.02 0.02 0.00 21 8 0.00 0.03 -0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 22 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 23 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 19 20 21 A A A Frequencies -- 916.2200 959.8044 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2337 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 2 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 3 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 4 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 5 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 6 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 7 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 8 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 9 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 10 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 11 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 12 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 13 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 14 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 15 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 16 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 17 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 18 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 19 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 20 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 21 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 22 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 23 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 22 23 24 A A A Frequencies -- 997.5417 999.6207 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1212 9.9727 3.6445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 2 6 0.02 -0.02 0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 3 6 0.05 0.05 -0.02 0.07 0.01 0.02 0.09 -0.08 0.08 4 6 0.00 -0.01 -0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 5 6 0.00 -0.01 0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 6 6 -0.05 0.05 0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 7 1 0.08 0.05 -0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 8 1 -0.08 0.05 0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 9 1 0.17 0.05 -0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 10 1 -0.25 0.02 -0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 11 1 0.25 0.02 0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 12 1 -0.17 0.05 0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 13 1 0.14 -0.01 0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 14 1 -0.14 -0.01 -0.14 0.01 0.11 -0.01 0.22 0.14 0.17 15 6 -0.11 -0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 16 6 0.11 -0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 17 6 0.00 0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 18 1 0.00 0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 19 1 0.00 0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 20 8 -0.05 -0.11 -0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 21 8 0.05 -0.11 0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 22 1 -0.39 -0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 23 1 0.39 -0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6198 1055.8811 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1448 8.9833 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 2 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 3 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 4 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 5 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 6 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 7 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 8 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 9 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 10 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 11 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 12 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 13 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 14 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 15 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 16 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 17 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 18 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 19 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 20 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 22 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 23 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 28 29 30 A A A Frequencies -- 1108.6999 1114.8400 1140.4468 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0122 0.1833 165.7608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 2 6 0.03 0.00 -0.03 -0.01 0.03 0.01 -0.01 0.00 0.00 3 6 -0.06 -0.02 -0.01 0.03 -0.01 -0.11 0.03 0.00 0.00 4 6 -0.01 -0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 5 6 0.01 -0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 6 6 0.06 -0.02 0.01 -0.03 -0.01 0.11 0.03 0.00 0.00 7 1 0.02 0.07 -0.02 -0.01 0.18 -0.11 0.02 0.03 -0.02 8 1 -0.02 0.07 0.02 0.01 0.18 0.11 0.02 -0.03 -0.02 9 1 -0.25 -0.02 0.03 0.17 -0.02 -0.44 -0.23 0.00 0.19 10 1 0.00 -0.05 0.01 0.26 0.10 0.05 -0.03 0.02 -0.02 11 1 0.00 -0.05 -0.01 -0.26 0.10 -0.05 -0.03 -0.02 -0.02 12 1 0.25 -0.02 -0.03 -0.17 -0.02 0.44 -0.23 0.00 0.19 13 1 -0.04 0.04 -0.01 -0.17 -0.13 -0.18 0.07 -0.14 0.03 14 1 0.04 0.04 0.01 0.17 -0.13 0.18 0.07 0.14 0.03 15 6 0.37 0.03 0.19 -0.02 -0.03 0.05 0.10 -0.05 0.03 16 6 -0.37 0.03 -0.19 0.02 -0.03 -0.05 0.10 0.05 0.03 17 6 0.00 0.22 0.00 0.00 0.02 0.00 0.08 0.00 0.24 18 1 0.00 -0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 -0.34 19 1 0.00 -0.30 0.00 0.00 0.05 0.00 0.56 0.00 0.27 20 8 -0.18 -0.08 -0.11 0.00 0.00 -0.02 -0.11 -0.05 -0.11 21 8 0.18 -0.08 0.11 0.00 0.00 0.02 -0.11 0.05 -0.11 22 1 0.23 0.23 0.11 -0.01 -0.16 0.09 0.00 0.22 -0.08 23 1 -0.23 0.23 -0.11 0.01 -0.16 -0.09 0.00 -0.22 -0.08 31 32 33 A A A Frequencies -- 1152.8560 1175.9775 1195.8852 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4076 112.9448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 2 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 4 6 0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 5 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 6 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 7 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 8 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 9 1 0.07 -0.01 0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 10 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 11 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 12 1 0.07 0.01 0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 13 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 14 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 15 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 16 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 17 6 0.00 0.00 -0.02 0.12 0.00 -0.06 0.13 0.00 0.00 18 1 0.02 0.00 0.04 0.27 0.00 0.45 0.22 0.00 0.32 19 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 20 8 0.01 0.01 0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 21 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 22 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 23 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 34 35 36 A A A Frequencies -- 1212.2290 1223.0206 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 5 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 6 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 7 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 -0.03 0.01 8 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 9 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 10 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 11 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 12 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 13 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 14 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 15 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 16 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 17 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 18 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 19 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 20 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 21 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 22 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 23 1 0.02 0.02 0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 37 38 39 A A A Frequencies -- 1271.8312 1284.1743 1326.5208 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 3 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 5 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 6 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 7 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 8 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 9 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 10 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 11 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 12 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 13 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 14 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 15 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 16 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 17 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 19 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 22 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 23 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 40 41 42 A A A Frequencies -- 1344.2451 1357.9296 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 0.03 0.02 2 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.03 -0.02 3 6 -0.01 -0.01 -0.02 0.03 0.02 0.00 -0.04 -0.01 0.10 4 6 -0.06 0.07 -0.03 0.02 -0.07 0.01 -0.04 0.04 -0.02 5 6 0.06 0.07 0.03 0.02 0.07 0.01 0.04 0.04 0.02 6 6 0.01 -0.01 0.02 0.03 -0.02 0.00 0.04 -0.01 -0.10 7 1 -0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 -0.09 0.10 8 1 0.01 0.26 0.17 0.00 0.00 -0.01 0.00 -0.09 -0.10 9 1 0.09 0.00 0.26 -0.22 0.01 -0.13 0.19 -0.03 -0.42 10 1 0.20 -0.27 0.09 -0.15 0.16 -0.07 -0.01 0.00 0.00 11 1 -0.20 -0.27 -0.09 -0.15 -0.16 -0.07 0.01 0.00 0.00 12 1 -0.09 0.00 -0.26 -0.22 -0.01 -0.13 -0.19 -0.03 0.42 13 1 0.20 -0.31 0.11 -0.19 0.20 -0.12 0.20 -0.33 0.11 14 1 -0.20 -0.31 -0.11 -0.19 -0.20 -0.12 -0.20 -0.33 -0.11 15 6 -0.01 0.03 -0.01 0.04 -0.03 -0.01 0.05 -0.02 -0.03 16 6 0.01 0.03 0.01 0.04 0.03 -0.01 -0.05 -0.02 0.03 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.06 0.00 -0.02 0.00 -0.02 0.00 -0.16 0.00 19 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 20 8 -0.01 -0.01 -0.01 0.01 0.02 0.02 0.01 0.01 0.02 21 8 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.01 0.01 -0.02 22 1 0.10 -0.16 0.06 -0.52 0.11 -0.03 -0.24 0.09 -0.05 23 1 -0.10 -0.16 -0.06 -0.52 -0.11 -0.03 0.24 0.09 0.05 43 44 45 A A A Frequencies -- 1369.1239 1377.1693 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 2 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 3 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 4 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 5 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 6 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 7 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 8 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 9 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 10 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 11 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 12 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 13 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 14 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 15 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 16 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 19 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 20 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 21 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 22 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 23 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 46 47 48 A A A Frequencies -- 1429.9340 1457.1112 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.04 0.09 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 4 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 5 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 6 6 -0.01 0.04 -0.09 0.01 0.00 0.01 0.01 -0.01 0.01 7 1 -0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 8 1 0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 9 1 0.00 0.04 -0.23 0.04 0.00 -0.01 0.01 -0.01 0.01 10 1 -0.08 0.19 -0.07 -0.01 -0.02 0.01 0.42 0.24 -0.13 11 1 0.08 0.19 0.07 0.01 -0.02 -0.01 -0.42 0.24 0.13 12 1 0.00 0.04 0.23 -0.04 0.00 0.01 -0.01 -0.01 -0.01 13 1 -0.01 0.07 0.04 -0.02 0.00 -0.03 0.13 0.24 0.41 14 1 0.01 0.07 -0.04 0.02 0.00 0.03 -0.13 0.24 -0.41 15 6 -0.04 -0.04 0.01 0.05 -0.02 0.01 0.01 0.00 0.00 16 6 0.04 -0.04 -0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 18 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 19 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 20 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 21 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 22 1 0.35 0.18 -0.10 -0.21 0.08 -0.01 -0.04 -0.01 0.01 23 1 -0.35 0.18 0.10 0.21 0.08 0.01 0.04 -0.01 -0.01 49 50 51 A A A Frequencies -- 1536.8574 1580.6847 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5872 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 -0.05 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 9 1 -0.02 -0.01 0.01 0.00 0.00 0.01 0.02 0.07 0.28 10 1 0.42 0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 11 1 0.42 -0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 12 1 -0.02 0.01 0.01 0.00 0.00 0.01 0.02 -0.07 0.28 13 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 14 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 17 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.16 0.00 0.69 0.01 0.00 0.05 19 1 -0.01 0.00 0.00 0.70 0.00 0.05 0.04 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.05 0.02 -0.01 23 1 -0.03 0.01 0.00 -0.02 0.01 0.01 0.05 -0.02 -0.01 52 53 54 A A A Frequencies -- 3017.0876 3042.4302 3046.0034 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7825 1.1449 32.8099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 5 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 10 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 11 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 14 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 15 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 16 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 17 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 23 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 55 56 57 A A A Frequencies -- 3055.9054 3061.7886 3075.8386 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0196 102.5450 88.4811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 5 6 -0.02 0.02 -0.03 0.01 -0.02 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 10 1 0.02 0.18 0.49 -0.01 -0.12 -0.33 0.00 -0.01 -0.02 11 1 0.02 -0.18 0.49 -0.01 0.12 -0.33 0.00 0.01 -0.02 12 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 13 1 0.18 0.07 -0.12 -0.15 -0.06 0.10 -0.02 -0.01 0.01 14 1 0.18 -0.07 -0.12 -0.15 0.06 0.10 -0.02 0.01 0.01 15 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 0.01 16 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 0.01 17 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.08 0.00 0.05 18 1 -0.06 0.00 0.02 -0.16 0.00 0.04 0.89 0.00 -0.25 19 1 0.00 0.00 0.05 -0.01 0.00 0.10 0.02 0.00 -0.31 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 -0.16 -0.37 -0.04 -0.21 -0.50 -0.01 -0.05 -0.12 23 1 -0.03 0.16 -0.37 -0.04 0.21 -0.50 -0.01 0.05 -0.12 58 59 60 A A A Frequencies -- 3093.4875 3098.4027 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 5 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 7 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 8 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 9 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 10 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 11 1 0.02 -0.08 0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 12 1 0.00 -0.30 -0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 13 1 0.47 0.21 -0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 14 1 -0.47 0.21 0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 0.04 0.10 23 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 61 62 63 A A A Frequencies -- 3113.2457 3185.5564 3207.7025 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 8 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 9 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 10 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 -0.23 -0.32 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379681552.735961703.80589 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.12 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150358D-76 -76.822875 -176.891206 Total V=0 0.147900D+16 15.169968 34.930142 Vib (Bot) 0.372496D-90 -90.428879 -208.220188 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111664D+01 0.047915 0.110328 Vib (Bot) 3 0.891765D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885542D+00 -0.052791 -0.121555 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366407D+02 1.563964 3.601160 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172348D+01 0.236405 0.544343 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001426 0.000043689 0.000021309 2 6 -0.000001425 -0.000043688 0.000021309 3 6 -0.000002107 0.000024204 -0.000058789 4 6 0.000011641 0.000031762 0.000011118 5 6 0.000011641 -0.000031761 0.000011119 6 6 -0.000002109 -0.000024205 -0.000058793 7 1 -0.000001157 -0.000010985 0.000005543 8 1 -0.000001158 0.000010985 0.000005542 9 1 -0.000002363 -0.000015253 0.000005307 10 1 -0.000003071 -0.000002709 0.000004399 11 1 -0.000003071 0.000002708 0.000004399 12 1 -0.000002363 0.000015253 0.000005307 13 1 -0.000009763 -0.000003291 -0.000003647 14 1 -0.000009762 0.000003291 -0.000003647 15 6 0.000055703 -0.000082367 -0.000014476 16 6 0.000055708 0.000082368 -0.000014475 17 6 0.000004498 -0.000000004 -0.000061595 18 1 -0.000015843 0.000000001 0.000024744 19 1 -0.000010316 0.000000000 -0.000002763 20 8 -0.000045116 -0.000011849 0.000043974 21 8 -0.000045118 0.000011850 0.000043980 22 1 0.000008488 -0.000007024 0.000005069 23 1 0.000008487 0.000007024 0.000005067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082368 RMS 0.000026921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067052 RMS 0.000011626 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015472 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R8 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R10 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R11 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R12 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R13 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R14 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R15 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R16 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R17 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R18 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R19 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R20 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R21 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R22 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R23 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R24 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R25 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A3 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A4 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A5 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A6 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A7 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A8 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A9 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A10 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A11 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A12 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A13 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A14 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A15 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A16 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A17 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A18 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A21 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A22 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A23 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A24 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A25 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A26 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A27 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A28 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A29 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A30 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A31 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A32 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A33 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A34 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A35 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A36 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A39 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A40 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A41 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A44 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A45 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A46 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A49 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A50 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D3 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D6 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D7 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D8 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D9 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D10 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D11 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D12 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D13 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D14 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D15 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D16 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D17 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D18 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D19 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D20 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D21 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D22 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D23 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D24 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D25 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D26 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D27 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D28 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D29 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D30 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D31 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D32 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D33 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D34 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D37 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D38 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D41 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D42 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D45 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D46 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D47 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D48 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D49 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D50 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D51 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D52 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D53 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D54 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D55 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D56 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D57 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D58 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D59 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D60 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D61 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D64 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D65 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D68 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D69 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D72 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D73 2.30603 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D74 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D75 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D76 -2.30603 0.00001 0.00000 0.00040 0.00040 -2.30562 D77 -2.43389 -0.00001 0.00000 0.00039 0.00039 -2.43351 D78 1.73774 0.00000 0.00000 0.00064 0.00064 1.73839 D79 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D80 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 D81 -1.73774 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D82 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001316 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.164167D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.556 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0941 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5573 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5538 -DE/DX = -0.0001 ! ! R18 R(15,20) 1.425 -DE/DX = 0.0001 ! ! R19 R(15,22) 1.0971 -DE/DX = 0.0 ! ! R20 R(16,21) 1.425 -DE/DX = 0.0001 ! ! R21 R(16,23) 1.0971 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0968 -DE/DX = 0.0 ! ! R23 R(17,19) 1.0997 -DE/DX = 0.0 ! ! R24 R(17,20) 1.4135 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4135 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0472 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2597 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5825 -DE/DX = 0.0 ! ! A9 A(2,3,15) 108.8346 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.069 -DE/DX = 0.0 ! ! A11 A(4,3,15) 106.0766 -DE/DX = 0.0 ! ! A12 A(9,3,15) 109.7826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3728 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5384 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.2239 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8463 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.98 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.8328 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.8463 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.98 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.5384 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.2239 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2596 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5825 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.8346 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.069 -DE/DX = 0.0 ! ! A29 A(5,6,16) 106.0766 -DE/DX = 0.0 ! ! A30 A(12,6,16) 109.7826 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.5188 -DE/DX = 0.0 ! ! A32 A(3,15,20) 113.7507 -DE/DX = 0.0 ! ! A33 A(3,15,22) 109.3555 -DE/DX = 0.0 ! ! A34 A(16,15,20) 104.9214 -DE/DX = 0.0 ! ! A35 A(16,15,22) 111.9965 -DE/DX = 0.0 ! ! A36 A(20,15,22) 107.2743 -DE/DX = 0.0 ! ! A37 A(6,16,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(6,16,21) 113.7507 -DE/DX = 0.0 ! ! A39 A(6,16,23) 109.3555 -DE/DX = 0.0 ! ! A40 A(15,16,21) 104.9214 -DE/DX = 0.0 ! ! A41 A(15,16,23) 111.9965 -DE/DX = 0.0 ! ! A42 A(21,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(18,17,19) 110.0784 -DE/DX = 0.0 ! ! A44 A(18,17,20) 108.8076 -DE/DX = 0.0 ! ! A45 A(18,17,21) 108.8075 -DE/DX = 0.0 ! ! A46 A(19,17,20) 110.5276 -DE/DX = 0.0 ! ! A47 A(19,17,21) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,17,21) 108.0348 -DE/DX = 0.0 ! ! A49 A(15,20,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(16,21,17) 108.7574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9498 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9498 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.749 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.0752 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -57.1264 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -122.2998 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.8761 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 122.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.749 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.0752 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 57.1264 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 122.2998 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.8761 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -122.8248 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 176.3723 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -66.9376 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.7878 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -59.5406 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 57.1495 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -61.971 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 59.7006 -DE/DX = 0.0 ! ! D25 D(15,3,4,13) 176.3907 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -54.2164 -DE/DX = 0.0 ! ! D27 D(2,3,15,20) 62.8136 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) -177.2902 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 62.068 -DE/DX = 0.0 ! ! D30 D(4,3,15,20) 179.098 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) -61.0058 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) -177.8495 -DE/DX = 0.0 ! ! D33 D(9,3,15,20) -60.8196 -DE/DX = 0.0 ! ! D34 D(9,3,15,22) 59.0767 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.8797 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -120.573 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.8797 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 118.5473 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 120.5731 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -118.5473 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7007 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -178.7878 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 61.971 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -176.3723 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.5406 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -59.7006 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 66.9376 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -57.1495 -DE/DX = 0.0 ! ! D52 D(14,5,6,16) -176.3907 -DE/DX = 0.0 ! ! D53 D(1,6,16,15) 54.2164 -DE/DX = 0.0 ! ! D54 D(1,6,16,21) -62.8136 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) 177.2902 -DE/DX = 0.0 ! ! D56 D(5,6,16,15) -62.068 -DE/DX = 0.0 ! ! D57 D(5,6,16,21) -179.098 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) 61.0057 -DE/DX = 0.0 ! ! D59 D(12,6,16,15) 177.8495 -DE/DX = 0.0 ! ! D60 D(12,6,16,21) 60.8196 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) -59.0767 -DE/DX = 0.0 ! ! D62 D(3,15,16,6) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,16,21) 122.4587 -DE/DX = 0.0 ! ! D64 D(3,15,16,23) -121.4961 -DE/DX = 0.0 ! ! D65 D(20,15,16,6) -122.4586 -DE/DX = 0.0 ! ! D66 D(20,15,16,21) 0.0 -DE/DX = 0.0 ! ! D67 D(20,15,16,23) 116.0453 -DE/DX = 0.0 ! ! D68 D(22,15,16,6) 121.4961 -DE/DX = 0.0 ! ! D69 D(22,15,16,21) -116.0452 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,20,17) -106.8077 -DE/DX = 0.0 ! ! D72 D(16,15,20,17) 12.8639 -DE/DX = 0.0 ! ! D73 D(22,15,20,17) 132.1255 -DE/DX = 0.0 ! ! D74 D(6,16,21,17) 106.8077 -DE/DX = 0.0 ! ! D75 D(15,16,21,17) -12.8639 -DE/DX = 0.0 ! ! D76 D(23,16,21,17) -132.1255 -DE/DX = 0.0 ! ! D77 D(18,17,20,15) -139.4517 -DE/DX = 0.0 ! ! D78 D(19,17,20,15) 99.5654 -DE/DX = 0.0 ! ! D79 D(21,17,20,15) -21.4784 -DE/DX = 0.0 ! ! D80 D(18,17,21,16) 139.4517 -DE/DX = 0.0 ! ! D81 D(19,17,21,16) -99.5654 -DE/DX = 0.0 ! ! D82 D(20,17,21,16) 21.4784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RB3LYP|6-31G(d)|C9H12O2|LO915|20-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||endo IRD final B3LYP||0,1|C,0.6277072944,-0.6693715938,1.48 72321834|C,0.6277077253,0.6693772127,1.4872293382|C,0.7331130202,1.294 5555557,0.1156509981|C,2.0391859512,0.7779877708,-0.5569695204|C,2.039 1854751,-0.7779917268,-0.5569661905|C,0.7331122071,-1.2945558341,0.115 6565047|H,0.5579314862,-1.277758728,2.3848980502|H,0.5579323152,1.2777 682078,2.3848926198|H,0.7141446562,2.3878037457,0.1497081974|H,2.10414 56766,1.1685257454,-1.5805195057|H,2.1041449952,-1.1685341213,-1.58051 45017|H,0.7141431605,-2.3878038683,0.149718346|H,2.9038607591,1.169735 9041,-0.0129046527|H,2.9038600246,-1.1697380594,-0.0128996156|C,-0.434 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Hubert H. Humphrey Job cpu time: 0 days 0 hours 45 minutes 3.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 10:53:02 2018.