Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9760. 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 01-Mar-2018 ****************************************** %chk=H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo Product\EndoProd_ aps315.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.57092 0.6177 1.31292 C -0.86039 1.27827 0.13316 C -0.80933 -1.42348 0.10146 C -0.57039 -0.79374 1.31297 H -0.12792 1.15753 2.14604 H -0.12683 -1.33316 2.14604 C 0.51288 0.77992 -0.7362 H 0.20747 1.43452 -1.54097 C 0.46274 -0.63449 -0.70436 H 0.1577 -1.28896 -1.50939 H -0.67013 -2.50238 0.0529 H -0.72188 2.35726 0.08454 O 1.55433 1.23226 0.07055 O 1.55408 -1.05583 0.07084 C 2.34451 0.08827 0.36135 H 2.6127 0.08829 1.42152 H 3.25172 0.08816 -0.2687 C -1.83977 -0.86732 -0.86089 H -1.64039 -1.26059 -1.86682 H -2.84465 -1.2283 -0.60187 C -1.83981 0.69034 -0.86142 H -2.845 1.05145 -0.60378 H -1.63938 1.08295 -1.8674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 estimate D2E/DX2 ! ! R2 R(1,4) 1.4114 estimate D2E/DX2 ! ! R3 R(1,5) 1.0871 estimate D2E/DX2 ! ! R4 R(2,7) 1.7 estimate D2E/DX2 ! ! R5 R(2,12) 1.0889 estimate D2E/DX2 ! ! R6 R(2,21) 1.5146 estimate D2E/DX2 ! ! R7 R(3,4) 1.3862 estimate D2E/DX2 ! ! R8 R(3,9) 1.7 estimate D2E/DX2 ! ! R9 R(3,11) 1.0889 estimate D2E/DX2 ! ! R10 R(3,18) 1.5157 estimate D2E/DX2 ! ! R11 R(4,6) 1.0871 estimate D2E/DX2 ! ! R12 R(7,8) 1.0814 estimate D2E/DX2 ! ! R13 R(7,9) 1.4157 estimate D2E/DX2 ! ! R14 R(7,13) 1.3929 estimate D2E/DX2 ! ! R15 R(9,10) 1.0814 estimate D2E/DX2 ! ! R16 R(9,14) 1.4034 estimate D2E/DX2 ! ! R17 R(13,15) 1.4204 estimate D2E/DX2 ! ! R18 R(14,15) 1.4206 estimate D2E/DX2 ! ! R19 R(15,16) 1.0936 estimate D2E/DX2 ! ! R20 R(15,17) 1.1045 estimate D2E/DX2 ! ! R21 R(18,19) 1.0983 estimate D2E/DX2 ! ! R22 R(18,20) 1.0987 estimate D2E/DX2 ! ! R23 R(18,21) 1.5577 estimate D2E/DX2 ! ! R24 R(21,22) 1.0987 estimate D2E/DX2 ! ! R25 R(21,23) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,4) 118.5441 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.1292 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.7626 estimate D2E/DX2 ! ! A4 A(1,2,7) 97.3059 estimate D2E/DX2 ! ! A5 A(1,2,12) 119.0013 estimate D2E/DX2 ! ! A6 A(1,2,21) 120.676 estimate D2E/DX2 ! ! A7 A(7,2,12) 99.4905 estimate D2E/DX2 ! ! A8 A(7,2,21) 94.1728 estimate D2E/DX2 ! ! A9 A(12,2,21) 115.9483 estimate D2E/DX2 ! ! A10 A(4,3,9) 94.27 estimate D2E/DX2 ! ! A11 A(4,3,11) 117.8446 estimate D2E/DX2 ! ! A12 A(4,3,18) 120.3594 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.0626 estimate D2E/DX2 ! ! A14 A(9,3,18) 92.1463 estimate D2E/DX2 ! ! A15 A(11,3,18) 114.9705 estimate D2E/DX2 ! ! A16 A(1,4,3) 117.0145 estimate D2E/DX2 ! ! A17 A(1,4,6) 119.7617 estimate D2E/DX2 ! ! A18 A(3,4,6) 120.9765 estimate D2E/DX2 ! ! A19 A(2,7,8) 88.5666 estimate D2E/DX2 ! ! A20 A(2,7,9) 104.6418 estimate D2E/DX2 ! ! A21 A(2,7,13) 102.2749 estimate D2E/DX2 ! ! A22 A(8,7,9) 127.7003 estimate D2E/DX2 ! ! A23 A(8,7,13) 116.463 estimate D2E/DX2 ! ! A24 A(9,7,13) 109.7502 estimate D2E/DX2 ! ! A25 A(3,9,7) 120.0574 estimate D2E/DX2 ! ! A26 A(3,9,10) 82.0053 estimate D2E/DX2 ! ! A27 A(3,9,14) 100.4118 estimate D2E/DX2 ! ! A28 A(7,9,10) 126.7202 estimate D2E/DX2 ! ! A29 A(7,9,14) 106.5498 estimate D2E/DX2 ! ! A30 A(10,9,14) 116.6708 estimate D2E/DX2 ! ! A31 A(7,13,15) 105.8414 estimate D2E/DX2 ! ! A32 A(9,14,15) 107.6887 estimate D2E/DX2 ! ! A33 A(13,15,14) 107.2914 estimate D2E/DX2 ! ! A34 A(13,15,16) 109.5661 estimate D2E/DX2 ! ! A35 A(13,15,17) 109.89 estimate D2E/DX2 ! ! A36 A(14,15,16) 109.555 estimate D2E/DX2 ! ! A37 A(14,15,17) 109.8934 estimate D2E/DX2 ! ! A38 A(16,15,17) 110.5829 estimate D2E/DX2 ! ! A39 A(3,18,19) 109.07 estimate D2E/DX2 ! ! A40 A(3,18,20) 110.5824 estimate D2E/DX2 ! ! A41 A(3,18,21) 111.5417 estimate D2E/DX2 ! ! A42 A(19,18,20) 105.3253 estimate D2E/DX2 ! ! A43 A(19,18,21) 110.9625 estimate D2E/DX2 ! ! A44 A(20,18,21) 109.1838 estimate D2E/DX2 ! ! A45 A(2,21,18) 112.8255 estimate D2E/DX2 ! ! A46 A(2,21,22) 108.0616 estimate D2E/DX2 ! ! A47 A(2,21,23) 110.1622 estimate D2E/DX2 ! ! A48 A(18,21,22) 109.1845 estimate D2E/DX2 ! ! A49 A(18,21,23) 110.9635 estimate D2E/DX2 ! ! A50 A(22,21,23) 105.3218 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -66.0144 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -171.1519 estimate D2E/DX2 ! ! D3 D(4,1,2,21) 33.2708 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 99.6948 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -5.4427 estimate D2E/DX2 ! ! D6 D(5,1,2,21) -161.02 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 2.6073 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 165.7521 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -163.1555 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0108 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -174.1622 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 57.1029 estimate D2E/DX2 ! ! D13 D(1,2,7,13) -57.3708 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -53.0301 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.2351 estimate D2E/DX2 ! ! D16 D(12,2,7,13) 63.7613 estimate D2E/DX2 ! ! D17 D(21,2,7,8) 64.1641 estimate D2E/DX2 ! ! D18 D(21,2,7,9) -64.5707 estimate D2E/DX2 ! ! D19 D(21,2,7,13) -179.0445 estimate D2E/DX2 ! ! D20 D(1,2,21,18) -31.4951 estimate D2E/DX2 ! ! D21 D(1,2,21,22) 89.3197 estimate D2E/DX2 ! ! D22 D(1,2,21,23) -156.1094 estimate D2E/DX2 ! ! D23 D(7,2,21,18) 69.5469 estimate D2E/DX2 ! ! D24 D(7,2,21,22) -169.6384 estimate D2E/DX2 ! ! D25 D(7,2,21,23) -55.0675 estimate D2E/DX2 ! ! D26 D(12,2,21,18) 172.2184 estimate D2E/DX2 ! ! D27 D(12,2,21,22) -66.9669 estimate D2E/DX2 ! ! D28 D(12,2,21,23) 47.604 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 55.9323 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -106.9953 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 171.3039 estimate D2E/DX2 ! ! D32 D(11,3,4,6) 8.3763 estimate D2E/DX2 ! ! D33 D(18,3,4,1) -39.0735 estimate D2E/DX2 ! ! D34 D(18,3,4,6) 157.9989 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -56.3996 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 175.5532 estimate D2E/DX2 ! ! D37 D(4,3,9,14) 59.7648 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.1285 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 53.8243 estimate D2E/DX2 ! ! D40 D(11,3,9,14) -61.9641 estimate D2E/DX2 ! ! D41 D(18,3,9,7) 64.2631 estimate D2E/DX2 ! ! D42 D(18,3,9,10) -63.7841 estimate D2E/DX2 ! ! D43 D(18,3,9,14) -179.5725 estimate D2E/DX2 ! ! D44 D(4,3,18,19) 160.0823 estimate D2E/DX2 ! ! D45 D(4,3,18,20) -84.5434 estimate D2E/DX2 ! ! D46 D(4,3,18,21) 37.1655 estimate D2E/DX2 ! ! D47 D(9,3,18,19) 63.8648 estimate D2E/DX2 ! ! D48 D(9,3,18,20) 179.2392 estimate D2E/DX2 ! ! D49 D(9,3,18,21) -59.0519 estimate D2E/DX2 ! ! D50 D(11,3,18,19) -49.4721 estimate D2E/DX2 ! ! D51 D(11,3,18,20) 65.9022 estimate D2E/DX2 ! ! D52 D(11,3,18,21) -172.3889 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.0144 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 103.3526 estimate D2E/DX2 ! ! D55 D(2,7,9,14) -112.9556 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -99.7586 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 3.6084 estimate D2E/DX2 ! ! D58 D(8,7,9,14) 147.3002 estimate D2E/DX2 ! ! D59 D(13,7,9,3) 109.089 estimate D2E/DX2 ! ! D60 D(13,7,9,10) -147.544 estimate D2E/DX2 ! ! D61 D(13,7,9,14) -3.8522 estimate D2E/DX2 ! ! D62 D(2,7,13,15) 123.7858 estimate D2E/DX2 ! ! D63 D(8,7,13,15) -141.6425 estimate D2E/DX2 ! ! D64 D(9,7,13,15) 13.1163 estimate D2E/DX2 ! ! D65 D(3,9,14,15) -132.9344 estimate D2E/DX2 ! ! D66 D(7,9,14,15) -7.0704 estimate D2E/DX2 ! ! D67 D(10,9,14,15) 140.8469 estimate D2E/DX2 ! ! D68 D(7,13,15,14) -17.2681 estimate D2E/DX2 ! ! D69 D(7,13,15,16) -136.1287 estimate D2E/DX2 ! ! D70 D(7,13,15,17) 102.1785 estimate D2E/DX2 ! ! D71 D(9,14,15,13) 15.2103 estimate D2E/DX2 ! ! D72 D(9,14,15,16) 134.0781 estimate D2E/DX2 ! ! D73 D(9,14,15,17) -104.2341 estimate D2E/DX2 ! ! D74 D(3,18,21,2) -2.4074 estimate D2E/DX2 ! ! D75 D(3,18,21,22) -122.5796 estimate D2E/DX2 ! ! D76 D(3,18,21,23) 121.7679 estimate D2E/DX2 ! ! D77 D(19,18,21,2) -124.2366 estimate D2E/DX2 ! ! D78 D(19,18,21,22) 115.5912 estimate D2E/DX2 ! ! D79 D(19,18,21,23) -0.0613 estimate D2E/DX2 ! ! D80 D(20,18,21,2) 120.1075 estimate D2E/DX2 ! ! D81 D(20,18,21,22) -0.0647 estimate D2E/DX2 ! ! D82 D(20,18,21,23) -115.7173 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 -0.570924 0.617696 1.312923 2 6 0 -0.860391 1.278271 0.133157 3 6 0 -0.809327 -1.423483 0.101462 4 6 0 -0.570393 -0.793736 1.312973 5 1 0 -0.127924 1.157527 2.146036 6 1 0 -0.126829 -1.333157 2.146043 7 6 0 0.512876 0.779921 -0.736202 8 1 0 0.207474 1.434517 -1.540967 9 6 0 0.462737 -0.634491 -0.704358 10 1 0 0.157698 -1.288956 -1.509389 11 1 0 -0.670130 -2.502384 0.052896 12 1 0 -0.721877 2.357257 0.084539 13 8 0 1.554325 1.232256 0.070546 14 8 0 1.554084 -1.055831 0.070843 15 6 0 2.344506 0.088275 0.361347 16 1 0 2.612703 0.088288 1.421520 17 1 0 3.251717 0.088164 -0.268698 18 6 0 -1.839765 -0.867322 -0.860889 19 1 0 -1.640389 -1.260591 -1.866816 20 1 0 -2.844650 -1.228302 -0.601870 21 6 0 -1.839808 0.690340 -0.861421 22 1 0 -2.845003 1.051453 -0.603784 23 1 0 -1.639377 1.082953 -1.867404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382750 0.000000 3 C 2.385557 2.702422 0.000000 4 C 1.411432 2.401932 1.386156 0.000000 5 H 1.087080 2.145406 3.362470 2.167302 0.000000 6 H 2.167288 3.377777 2.157377 1.087074 2.490684 7 C 2.323758 1.700000 2.702756 2.801604 2.976660 8 H 3.068841 1.991843 3.449582 3.703398 3.712573 9 C 2.589565 2.471995 1.700000 2.272078 3.418326 10 H 3.483053 3.213272 1.883633 2.956532 4.407833 11 H 3.366364 3.786290 1.088927 2.125375 4.250902 12 H 2.134897 1.088926 3.781789 3.385374 2.458028 13 O 2.537295 2.415966 3.555384 3.187898 2.672677 14 O 2.976427 3.358810 2.392032 2.474870 3.469082 15 C 3.112156 3.426300 3.507081 3.190638 3.231304 16 H 3.229172 3.890800 3.967152 3.304822 3.029725 17 H 4.170673 4.299683 4.349043 4.229416 4.289108 18 C 2.922447 2.559467 1.515664 2.518411 4.008991 19 H 3.844796 3.324772 2.142736 3.387315 4.923193 20 H 3.499139 3.280314 2.162247 3.004616 4.541340 21 C 2.518554 1.514631 2.541118 2.922650 3.491935 22 H 3.005553 2.129134 3.281258 3.500361 3.867206 23 H 3.387113 2.155739 3.293575 3.844410 4.289260 6 7 8 9 10 6 H 0.000000 7 C 3.630654 0.000000 8 H 4.622317 1.081394 0.000000 9 C 2.993410 1.415659 2.246301 0.000000 10 H 3.666754 2.237012 2.724111 1.081410 0.000000 11 H 2.458360 3.577108 4.337023 2.312108 2.144397 12 H 4.268845 2.164768 2.087441 3.313039 4.075430 13 O 3.703418 1.392862 2.109951 2.297126 3.286833 14 O 2.684927 2.259518 3.257779 1.403389 2.121644 15 C 3.363496 2.244517 3.161973 2.280169 3.190384 16 H 3.170248 3.089238 4.046454 3.108717 4.063752 17 H 4.389271 2.863274 3.563531 2.913836 3.606761 18 C 3.491818 2.874696 3.154704 2.319532 2.142005 19 H 4.289425 3.174670 3.283958 2.483234 1.833488 20 H 3.866338 3.914586 4.157880 3.361834 3.137095 21 C 4.009199 2.357717 2.281873 2.661121 2.885742 22 H 4.542729 3.371442 3.216002 3.713983 3.913292 23 H 4.922717 2.450233 1.908145 2.953164 2.997267 11 12 13 14 15 11 H 0.000000 12 H 4.860019 0.000000 13 O 4.346958 2.539079 0.000000 14 O 2.653294 4.102360 2.288087 0.000000 15 C 3.986814 3.824606 1.420438 1.420612 0.000000 16 H 4.400194 4.249137 2.062512 2.062525 1.093570 17 H 4.711183 4.589446 2.074891 2.075083 1.104531 18 C 2.208274 3.541386 4.098250 3.524468 4.462640 19 H 2.483696 4.211921 4.491532 3.741806 4.760624 20 H 2.603947 4.222980 5.085024 4.453218 5.439532 21 C 3.521023 2.218834 3.561233 3.928961 4.400697 22 H 4.217945 2.585842 4.454380 4.924199 5.365650 23 H 4.181104 2.505142 3.738674 4.304579 4.672050 16 17 18 19 20 16 H 0.000000 17 H 1.806980 0.000000 18 C 5.093826 5.214100 0.000000 19 H 5.542691 5.320322 1.098317 0.000000 20 H 5.967430 6.245781 1.098723 1.746819 0.000000 21 C 5.039757 5.161160 1.557662 2.203796 2.181344 22 H 5.900517 6.181441 2.181354 2.896876 2.279756 23 H 5.466861 5.241018 2.203815 2.343544 2.897613 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098326 1.746786 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 -0.256611 0.532690 1.462862 2 6 0 -0.709624 1.326059 0.424910 3 6 0 -0.916688 -1.355674 0.163145 4 6 0 -0.387042 -0.867972 1.347650 5 1 0 0.389553 0.953264 2.229240 6 1 0 0.159524 -1.518419 2.025820 7 6 0 0.413830 0.814927 -0.744105 8 1 0 0.018372 1.566584 -1.413460 9 6 0 0.239908 -0.588052 -0.818202 10 1 0 -0.276709 -1.135427 -1.594692 11 1 0 -0.890462 -2.431890 -0.000663 12 1 0 -0.483854 2.391252 0.437243 13 8 0 1.630852 1.106696 -0.132717 14 8 0 1.418374 -1.163871 -0.319052 15 6 0 2.353140 -0.116046 -0.103618 16 1 0 2.823191 -0.240515 0.875900 17 1 0 3.114908 -0.121629 -0.903410 18 6 0 -2.059954 -0.632156 -0.520009 19 1 0 -2.099432 -0.938106 -1.574114 20 1 0 -3.023451 -0.941048 -0.091698 21 6 0 -1.915573 0.913627 -0.393437 22 1 0 -2.812644 1.321454 0.092501 23 1 0 -1.881114 1.387464 -1.383695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1082012 1.2845159 1.1225763 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.484923711175 1.006638728743 2.764408686018 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 -0.484923711175 1.006638728743 2.764408686018 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 -0.484923711175 1.006638728743 2.764408686018 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.484923711175 1.006638728743 2.764408686018 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.340994448795 2.505887788272 0.802964052984 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 -1.340994448795 2.505887788272 0.802964052984 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 -1.340994448795 2.505887788272 0.802964052984 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.340994448795 2.505887788272 0.802964052984 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.732289664621 -2.561851947484 0.308300165137 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 -1.732289664621 -2.561851947484 0.308300165137 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 -1.732289664621 -2.561851947484 0.308300165137 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.732289664621 -2.561851947484 0.308300165137 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.731404132089 -1.640229057122 2.546689773736 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 -0.731404132089 -1.640229057122 2.546689773736 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 -0.731404132089 -1.640229057122 2.546689773736 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.731404132089 -1.640229057122 2.546689773736 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.736147624487 1.801408070707 4.212652507689 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.736147624487 1.801408070707 4.212652507689 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.301457095465 -2.869395250291 3.828244072953 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.301457095465 -2.869395250291 3.828244072953 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.782025651619 1.539988674492 -1.406153851863 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 C7 Shell 22 SP 3 bf 66 - 69 0.782025651619 1.539988674492 -1.406153851863 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 C7 Shell 23 SP 1 bf 70 - 73 0.782025651619 1.539988674492 -1.406153851863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.782025651619 1.539988674492 -1.406153851863 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.034718841771 2.960415480439 -2.671053027591 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.034718841771 2.960415480439 -2.671053027591 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.453359790371 -1.111257793003 -1.546178337130 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 C9 Shell 28 SP 3 bf 83 - 86 0.453359790371 -1.111257793003 -1.546178337130 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 C9 Shell 29 SP 1 bf 87 - 90 0.453359790371 -1.111257793003 -1.546178337130 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.453359790371 -1.111257793003 -1.546178337130 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.522905051584 -2.145645343421 -3.013531227367 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 -0.522905051584 -2.145645343421 -3.013531227367 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.682729304639 -4.595605416815 -0.001252727374 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.682729304639 -4.595605416815 -0.001252727374 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.914352440511 4.518811426993 0.826269058173 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 -0.914352440511 4.518811426993 0.826269058173 0.1612777588D+00 0.1000000000D+01 Atom O13 Shell 37 S 6 bf 103 - 103 3.081862939307 2.091351491101 -0.250798263955 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 O13 Shell 38 SP 3 bf 104 - 107 3.081862939307 2.091351491101 -0.250798263955 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 O13 Shell 39 SP 1 bf 108 - 111 3.081862939307 2.091351491101 -0.250798263955 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 40 D 1 bf 112 - 117 3.081862939307 2.091351491101 -0.250798263955 0.8000000000D+00 0.1000000000D+01 Atom O14 Shell 41 S 6 bf 118 - 118 2.680338754212 -2.199398355653 -0.602921627234 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 O14 Shell 42 SP 3 bf 119 - 122 2.680338754212 -2.199398355653 -0.602921627234 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 O14 Shell 43 SP 1 bf 123 - 126 2.680338754212 -2.199398355653 -0.602921627234 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 44 D 1 bf 127 - 132 2.680338754212 -2.199398355653 -0.602921627234 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 4.446790367605 -0.219294756962 -0.195809470308 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 46 SP 3 bf 134 - 137 4.446790367605 -0.219294756962 -0.195809470308 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 47 SP 1 bf 138 - 141 4.446790367605 -0.219294756962 -0.195809470308 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 4.446790367605 -0.219294756962 -0.195809470308 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 5.335058506427 -0.454506851863 1.655211508949 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 5.335058506427 -0.454506851863 1.655211508949 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 5.886323458171 -0.229845495127 -1.707196670106 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 5.886323458171 -0.229845495127 -1.707196670106 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.892749849688 -1.194601255977 -0.982675209699 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.892749849688 -1.194601255977 -0.982675209699 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.892749849688 -1.194601255977 -0.982675209699 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.892749849688 -1.194601255977 -0.982675209699 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -3.967352442280 -1.772764191286 -2.974643866261 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -3.967352442280 -1.772764191286 -2.974643866261 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.713495109160 -1.778323408341 -0.173284417210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -5.713495109160 -1.778323408341 -0.173284417210 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.619908434930 1.726505000104 -0.743488189618 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -3.619908434930 1.726505000104 -0.743488189618 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -3.619908434930 1.726505000104 -0.743488189618 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.619908434930 1.726505000104 -0.743488189618 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.315127786889 2.497186701002 0.174802473668 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 -5.315127786889 2.497186701002 0.174802473668 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.554790349188 2.621926908036 -2.614804271560 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 -3.554790349188 2.621926908036 -2.614804271560 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 692.2597353055 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= 7.47D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.455886938 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0076 ********************************************************************** 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 -- -19.16005 -19.15461 -10.28085 -10.23909 -10.23680 Alpha occ. eigenvalues -- -10.18904 -10.18780 -10.18669 -10.18316 -10.16588 Alpha occ. eigenvalues -- -10.16026 -1.10044 -1.00474 -0.87467 -0.76894 Alpha occ. eigenvalues -- -0.75125 -0.74614 -0.64459 -0.61880 -0.61113 Alpha occ. eigenvalues -- -0.60240 -0.53831 -0.50575 -0.49503 -0.48653 Alpha occ. eigenvalues -- -0.46220 -0.45055 -0.43729 -0.41263 -0.40341 Alpha occ. eigenvalues -- -0.39671 -0.37971 -0.37126 -0.36249 -0.34307 Alpha occ. eigenvalues -- -0.32876 -0.32394 -0.31949 -0.24548 -0.22494 Alpha occ. eigenvalues -- -0.19813 Alpha virt. eigenvalues -- 0.02938 0.05568 0.08515 0.10321 0.12185 Alpha virt. eigenvalues -- 0.12347 0.13528 0.13774 0.15777 0.16018 Alpha virt. eigenvalues -- 0.17207 0.18133 0.18689 0.20190 0.20279 Alpha virt. eigenvalues -- 0.22355 0.23252 0.23733 0.24325 0.25678 Alpha virt. eigenvalues -- 0.30618 0.31352 0.33386 0.36084 0.43152 Alpha virt. eigenvalues -- 0.46330 0.48042 0.50201 0.52017 0.53581 Alpha virt. eigenvalues -- 0.54149 0.54839 0.56524 0.57782 0.60214 Alpha virt. eigenvalues -- 0.60884 0.62617 0.64513 0.66887 0.68544 Alpha virt. eigenvalues -- 0.70533 0.71175 0.71873 0.74959 0.75887 Alpha virt. eigenvalues -- 0.79217 0.81418 0.82181 0.82958 0.84151 Alpha virt. eigenvalues -- 0.85488 0.85976 0.86554 0.88273 0.89078 Alpha virt. eigenvalues -- 0.89865 0.90749 0.91608 0.92954 0.93970 Alpha virt. eigenvalues -- 0.95160 0.95702 0.98576 0.99371 1.05002 Alpha virt. eigenvalues -- 1.06998 1.09312 1.11410 1.16329 1.16697 Alpha virt. eigenvalues -- 1.20082 1.26058 1.28919 1.32741 1.35182 Alpha virt. eigenvalues -- 1.40839 1.43125 1.44236 1.47477 1.51479 Alpha virt. eigenvalues -- 1.54575 1.58549 1.61366 1.63670 1.67034 Alpha virt. eigenvalues -- 1.70689 1.73644 1.75452 1.78278 1.80455 Alpha virt. eigenvalues -- 1.82754 1.84522 1.89155 1.90084 1.92688 Alpha virt. eigenvalues -- 1.93545 1.96517 1.97833 1.99253 2.00860 Alpha virt. eigenvalues -- 2.04743 2.06718 2.08126 2.09200 2.13115 Alpha virt. eigenvalues -- 2.17188 2.18873 2.22615 2.23335 2.26782 Alpha virt. eigenvalues -- 2.29898 2.33364 2.34427 2.36558 2.38551 Alpha virt. eigenvalues -- 2.40861 2.42692 2.45884 2.48115 2.51115 Alpha virt. eigenvalues -- 2.52748 2.54346 2.61826 2.64682 2.67384 Alpha virt. eigenvalues -- 2.69858 2.70206 2.70804 2.74172 2.78333 Alpha virt. eigenvalues -- 2.80705 2.88235 2.91004 2.92947 2.96333 Alpha virt. eigenvalues -- 3.11372 3.18636 4.10523 4.21431 4.25459 Alpha virt. eigenvalues -- 4.28249 4.33190 4.37935 4.52904 4.57409 Alpha virt. eigenvalues -- 4.61536 4.72066 4.93179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16005 -19.15461 -10.28085 -10.23909 -10.23680 1 1 C 1S 0.00004 -0.00001 -0.00009 -0.00023 -0.00004 2 2S 0.00023 -0.00009 -0.00019 -0.00090 -0.00003 3 2PX 0.00007 0.00000 -0.00015 0.00016 -0.00007 4 2PY 0.00001 -0.00002 0.00006 -0.00001 0.00007 5 2PZ -0.00004 -0.00002 0.00002 0.00003 0.00008 6 3S -0.00106 0.00083 0.00194 0.00280 -0.00088 7 3PX -0.00015 0.00011 0.00017 0.00020 0.00000 8 3PY 0.00010 -0.00036 0.00014 -0.00172 0.00098 9 3PZ 0.00045 -0.00016 -0.00051 -0.00096 -0.00026 10 4XX 0.00003 -0.00001 -0.00013 -0.00023 -0.00013 11 4YY 0.00009 -0.00001 -0.00009 -0.00023 0.00004 12 4ZZ 0.00003 0.00001 -0.00012 0.00010 0.00000 13 4XY -0.00001 -0.00003 0.00003 -0.00006 -0.00004 14 4XZ 0.00001 -0.00001 0.00004 -0.00024 -0.00001 15 4YZ 0.00001 0.00003 0.00000 0.00002 0.00004 16 2 C 1S -0.00001 -0.00001 0.00007 0.00058 -0.00007 17 2S -0.00001 -0.00006 0.00025 -0.00059 0.00013 18 2PX 0.00006 0.00002 0.00002 0.00027 -0.00019 19 2PY -0.00001 0.00000 -0.00003 -0.00006 0.00011 20 2PZ 0.00002 -0.00001 0.00001 -0.00034 0.00017 21 3S 0.00131 0.00023 -0.00180 0.00621 -0.00272 22 3PX -0.00028 0.00000 -0.00054 0.00276 -0.00116 23 3PY -0.00035 0.00005 0.00096 -0.00093 -0.00002 24 3PZ -0.00031 -0.00010 -0.00032 -0.00086 0.00010 25 4XX -0.00007 -0.00002 0.00002 -0.00007 -0.00011 26 4YY -0.00002 -0.00002 0.00003 -0.00020 0.00009 27 4ZZ 0.00000 0.00000 0.00009 -0.00024 0.00001 28 4XY 0.00002 -0.00001 0.00006 -0.00013 0.00002 29 4XZ 0.00004 -0.00001 -0.00002 -0.00008 0.00006 30 4YZ 0.00002 0.00001 -0.00001 0.00001 0.00003 31 3 C 1S 0.00000 -0.00001 0.00003 0.00014 0.00072 32 2S -0.00001 -0.00001 0.00007 0.00035 -0.00040 33 2PX 0.00002 0.00006 0.00006 -0.00018 0.00026 34 2PY -0.00002 -0.00001 0.00002 0.00000 0.00008 35 2PZ -0.00001 0.00002 0.00000 0.00015 -0.00029 36 3S -0.00011 0.00143 -0.00038 -0.00172 0.00509 37 3PX -0.00010 -0.00024 -0.00037 -0.00043 0.00205 38 3PY 0.00001 0.00057 -0.00012 -0.00115 0.00148 39 3PZ -0.00001 -0.00024 -0.00038 -0.00049 0.00008 40 4XX -0.00003 -0.00008 0.00002 -0.00007 -0.00007 41 4YY -0.00001 -0.00001 0.00002 0.00000 -0.00011 42 4ZZ 0.00001 -0.00001 0.00006 0.00003 -0.00022 43 4XY 0.00000 -0.00002 -0.00002 -0.00012 0.00012 44 4XZ -0.00001 0.00003 -0.00003 0.00002 0.00001 45 4YZ -0.00001 -0.00002 -0.00001 0.00006 0.00001 46 4 C 1S -0.00001 0.00006 -0.00006 0.00002 -0.00017 47 2S -0.00006 0.00031 -0.00010 0.00023 -0.00079 48 2PX -0.00002 0.00007 -0.00010 -0.00009 0.00016 49 2PY 0.00001 -0.00001 -0.00005 -0.00011 0.00000 50 2PZ 0.00000 -0.00004 0.00001 0.00003 -0.00003 51 3S 0.00056 -0.00152 0.00064 -0.00180 0.00196 52 3PX 0.00017 -0.00025 0.00014 -0.00046 0.00073 53 3PY 0.00018 -0.00035 -0.00027 -0.00120 0.00148 54 3PZ -0.00010 0.00049 -0.00015 -0.00002 -0.00041 55 4XX -0.00002 0.00004 -0.00010 0.00002 -0.00020 56 4YY -0.00002 0.00009 -0.00006 0.00002 -0.00018 57 4ZZ -0.00001 0.00003 -0.00008 -0.00003 0.00015 58 4XY 0.00002 0.00001 -0.00003 -0.00001 0.00012 59 4XZ 0.00000 0.00003 0.00001 0.00004 -0.00027 60 4YZ -0.00002 0.00001 0.00001 0.00006 -0.00011 61 5 H 1S 0.00011 -0.00004 -0.00010 0.00003 0.00005 62 2S -0.00008 0.00001 -0.00017 -0.00003 -0.00004 63 6 H 1S -0.00003 0.00011 -0.00005 0.00008 0.00001 64 2S -0.00002 -0.00006 -0.00017 -0.00006 -0.00009 65 7 C 1S -0.00002 0.00002 -0.00013 0.98810 -0.10198 66 2S 0.00018 0.00020 -0.00044 0.05126 -0.00624 67 2PX 0.00031 -0.00005 0.00005 0.00048 0.00002 68 2PY 0.00012 0.00003 0.00013 -0.00027 0.00019 69 2PZ 0.00013 0.00001 0.00006 0.00092 -0.00019 70 3S -0.00173 -0.00076 0.00205 -0.02764 0.01406 71 3PX -0.00138 0.00050 0.00123 0.00039 -0.00005 72 3PY -0.00086 0.00024 -0.00081 0.00495 -0.00505 73 3PZ -0.00067 -0.00007 0.00087 -0.00600 0.00319 74 4XX 0.00009 -0.00003 0.00020 -0.00849 0.00070 75 4YY 0.00003 -0.00009 -0.00003 -0.00846 0.00036 76 4ZZ -0.00002 0.00000 -0.00009 -0.00854 0.00064 77 4XY 0.00009 0.00002 -0.00006 -0.00002 0.00006 78 4XZ 0.00006 -0.00002 0.00012 0.00023 0.00000 79 4YZ 0.00004 0.00003 0.00002 -0.00010 -0.00011 80 8 H 1S 0.00008 0.00007 0.00008 -0.00012 -0.00015 81 2S 0.00015 -0.00004 0.00030 0.00086 0.00086 82 9 C 1S 0.00000 -0.00002 -0.00008 0.10140 0.98805 83 2S 0.00011 0.00014 -0.00026 0.00409 0.05089 84 2PX -0.00006 0.00029 -0.00001 0.00006 0.00043 85 2PY -0.00003 -0.00017 -0.00014 -0.00001 -0.00001 86 2PZ -0.00002 0.00008 0.00003 -0.00002 0.00088 87 3S -0.00024 -0.00155 0.00034 0.01124 -0.02626 88 3PX 0.00062 -0.00103 0.00104 0.00128 -0.00050 89 3PY -0.00026 0.00128 0.00014 0.00485 -0.00330 90 3PZ 0.00024 -0.00028 0.00027 0.00310 -0.00531 91 4XX -0.00004 0.00010 0.00020 -0.00104 -0.00855 92 4YY -0.00009 0.00007 0.00000 -0.00132 -0.00846 93 4ZZ -0.00003 -0.00002 -0.00008 -0.00112 -0.00857 94 4XY -0.00003 -0.00011 -0.00001 -0.00011 -0.00002 95 4XZ -0.00002 0.00005 0.00011 0.00006 0.00021 96 4YZ -0.00003 -0.00004 -0.00003 0.00011 0.00009 97 10 H 1S 0.00008 0.00010 0.00010 -0.00018 -0.00010 98 2S 0.00004 0.00027 0.00015 0.00133 0.00140 99 11 H 1S 0.00001 0.00004 0.00003 -0.00003 -0.00015 100 2S 0.00002 0.00003 -0.00008 -0.00028 0.00008 101 12 H 1S 0.00005 -0.00002 0.00004 -0.00025 0.00014 102 2S -0.00001 -0.00004 -0.00022 -0.00038 0.00052 103 13 O 1S 0.99267 0.00046 -0.00004 -0.00016 0.00008 104 2S 0.02570 0.00007 0.00016 -0.00049 0.00034 105 2PX -0.00020 0.00001 -0.00012 0.00011 0.00000 106 2PY -0.00080 0.00001 0.00000 0.00000 -0.00003 107 2PZ -0.00042 0.00000 -0.00003 0.00004 0.00001 108 3S 0.01349 -0.00002 0.00038 0.00499 -0.00322 109 3PX -0.00053 -0.00004 0.00092 -0.00163 0.00079 110 3PY -0.00031 -0.00011 0.00043 -0.00025 0.00057 111 3PZ -0.00012 0.00004 0.00037 0.00002 0.00011 112 4XX -0.00830 0.00001 -0.00011 -0.00054 0.00014 113 4YY -0.00840 -0.00005 -0.00044 -0.00026 0.00030 114 4ZZ -0.00828 0.00004 0.00017 -0.00037 0.00018 115 4XY 0.00003 -0.00001 0.00021 -0.00003 0.00006 116 4XZ -0.00002 0.00000 -0.00010 -0.00041 0.00011 117 4YZ -0.00003 -0.00001 -0.00005 -0.00013 -0.00001 118 14 O 1S -0.00044 0.99266 -0.00007 0.00003 -0.00014 119 2S 0.00010 0.02567 0.00003 0.00017 -0.00036 120 2PX 0.00001 -0.00003 -0.00010 0.00006 0.00007 121 2PY -0.00002 0.00086 0.00002 0.00001 -0.00002 122 2PZ 0.00000 -0.00027 -0.00003 -0.00001 0.00006 123 3S -0.00041 0.01355 0.00116 -0.00217 0.00431 124 3PX 0.00007 -0.00047 0.00058 0.00035 -0.00119 125 3PY 0.00004 0.00040 -0.00047 -0.00057 0.00028 126 3PZ 0.00005 0.00003 0.00023 0.00016 -0.00006 127 4XX 0.00003 -0.00835 -0.00024 -0.00007 -0.00048 128 4YY -0.00002 -0.00842 -0.00043 0.00021 -0.00033 129 4ZZ 0.00008 -0.00830 0.00009 0.00004 -0.00018 130 4XY 0.00000 -0.00004 -0.00027 -0.00002 0.00020 131 4XZ 0.00000 -0.00003 -0.00013 0.00003 -0.00034 132 4YZ -0.00001 0.00001 -0.00004 0.00005 0.00019 133 15 C 1S 0.00001 0.00001 0.99305 0.00001 0.00002 134 2S 0.00023 0.00025 0.04869 -0.00044 -0.00026 135 2PX -0.00016 -0.00022 -0.00105 -0.00008 -0.00005 136 2PY 0.00032 -0.00029 0.00014 -0.00007 0.00008 137 2PZ 0.00000 -0.00004 -0.00015 0.00003 0.00002 138 3S -0.00184 -0.00196 -0.01374 0.00172 0.00106 139 3PX 0.00043 0.00067 0.00054 -0.00085 -0.00056 140 3PY -0.00086 0.00078 -0.00009 0.00027 -0.00001 141 3PZ -0.00009 0.00002 0.00016 -0.00072 -0.00025 142 4XX 0.00008 0.00013 -0.00868 0.00016 0.00013 143 4YY 0.00030 0.00026 -0.00872 -0.00002 -0.00001 144 4ZZ 0.00000 0.00001 -0.00876 -0.00010 -0.00006 145 4XY -0.00012 0.00016 -0.00001 -0.00004 0.00000 146 4XZ 0.00001 0.00004 0.00003 0.00008 0.00003 147 4YZ 0.00000 0.00005 0.00000 -0.00002 0.00003 148 16 H 1S 0.00011 0.00012 -0.00014 0.00002 0.00001 149 2S 0.00009 0.00010 0.00255 0.00019 -0.00001 150 17 H 1S 0.00009 0.00009 -0.00011 -0.00014 -0.00007 151 2S 0.00001 -0.00001 0.00262 -0.00022 -0.00005 152 18 C 1S -0.00001 0.00003 -0.00002 0.00000 -0.00008 153 2S -0.00007 0.00016 -0.00005 0.00005 -0.00035 154 2PX -0.00002 0.00000 -0.00004 0.00004 -0.00006 155 2PY 0.00002 0.00003 -0.00005 -0.00007 0.00002 156 2PZ 0.00001 -0.00003 0.00000 0.00003 0.00007 157 3S 0.00045 -0.00119 -0.00024 -0.00008 0.00078 158 3PX 0.00034 -0.00068 0.00023 -0.00045 0.00098 159 3PY 0.00020 -0.00004 0.00009 -0.00002 -0.00005 160 3PZ -0.00008 -0.00009 -0.00006 0.00039 -0.00105 161 4XX -0.00001 -0.00001 0.00002 -0.00001 0.00017 162 4YY 0.00000 0.00003 -0.00004 0.00000 -0.00007 163 4ZZ -0.00002 0.00004 -0.00002 0.00003 -0.00009 164 4XY 0.00001 0.00001 0.00000 -0.00003 0.00005 165 4XZ 0.00000 -0.00002 0.00000 0.00001 -0.00009 166 4YZ 0.00000 0.00000 0.00001 0.00002 -0.00001 167 19 H 1S -0.00004 0.00007 -0.00001 0.00008 -0.00011 168 2S -0.00002 -0.00004 0.00003 -0.00007 -0.00089 169 20 H 1S 0.00001 0.00001 0.00003 -0.00004 0.00000 170 2S 0.00012 -0.00016 0.00015 -0.00024 0.00080 171 21 C 1S 0.00003 0.00000 -0.00003 -0.00010 -0.00002 172 2S 0.00017 -0.00002 -0.00012 -0.00039 -0.00004 173 2PX 0.00000 -0.00002 -0.00002 -0.00011 -0.00002 174 2PY -0.00001 -0.00002 0.00005 0.00002 0.00003 175 2PZ -0.00002 -0.00001 0.00003 0.00004 0.00008 176 3S -0.00121 0.00020 0.00047 0.00092 -0.00005 177 3PX -0.00066 0.00011 0.00046 0.00124 -0.00013 178 3PY 0.00017 -0.00017 -0.00040 -0.00018 -0.00002 179 3PZ -0.00005 -0.00002 -0.00003 -0.00084 -0.00018 180 4XX -0.00001 0.00000 0.00001 0.00012 -0.00001 181 4YY 0.00003 0.00001 -0.00004 -0.00010 0.00003 182 4ZZ 0.00004 0.00000 -0.00004 -0.00006 -0.00004 183 4XY 0.00000 0.00000 -0.00001 -0.00005 -0.00001 184 4XZ -0.00002 0.00000 0.00001 -0.00008 0.00000 185 4YZ 0.00000 0.00000 -0.00003 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-0.00005 0.00004 0.00019 0.00008 16 2 C 1S 0.00119 0.02558 -0.00332 0.99291 -0.00072 17 2S 0.00002 0.00110 -0.00154 0.05223 -0.00015 18 2PX 0.00013 0.00002 0.00010 0.00009 -0.00004 19 2PY 0.00003 0.00005 0.00027 -0.00062 0.00003 20 2PZ 0.00009 0.00002 0.00010 -0.00030 -0.00013 21 3S -0.00042 0.00413 0.01033 -0.03199 -0.00112 22 3PX -0.00025 -0.00223 -0.00011 -0.00098 0.00046 23 3PY 0.00054 -0.00106 -0.00509 0.00759 0.00063 24 3PZ -0.00029 -0.00152 -0.00038 0.00166 0.00030 25 4XX -0.00009 -0.00050 -0.00023 -0.00879 -0.00001 26 4YY 0.00000 -0.00033 -0.00026 -0.00843 0.00009 27 4ZZ -0.00005 -0.00048 -0.00027 -0.00862 0.00002 28 4XY 0.00001 -0.00003 -0.00003 0.00011 -0.00002 29 4XZ -0.00001 -0.00009 0.00006 0.00019 0.00003 30 4YZ 0.00000 -0.00006 -0.00003 -0.00012 -0.00001 31 3 C 1S 0.05050 -0.00823 0.99190 0.00291 -0.01417 32 2S 0.00244 -0.00035 0.05216 -0.00118 -0.00078 33 2PX 0.00001 0.00011 0.00014 0.00003 0.00004 34 2PY -0.00001 -0.00005 0.00066 -0.00034 -0.00008 35 2PZ 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YZ -0.00013 0.00007 0.00032 0.00001 0.00005 186 22 H 1S 0.00002 0.00000 0.00039 -0.00005 -0.00173 187 2S 0.00009 0.00032 0.00336 -0.00171 -0.00591 188 23 H 1S 0.00005 -0.00003 -0.00151 0.00000 0.00036 189 2S 0.00026 -0.00144 -0.00673 0.00040 0.00359 171 172 173 174 175 171 21 C 1S 2.05190 172 2S -0.01167 0.30552 173 2PX 0.00000 0.00000 0.40521 174 2PY 0.00000 0.00000 0.00000 0.38058 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.39903 176 3S -0.03586 0.23550 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.11497 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.10065 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10090 180 4XX -0.00130 -0.00220 0.00000 0.00000 0.00000 181 4YY -0.00125 -0.00321 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00075 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00161 0.02725 0.06655 0.01218 0.01949 187 2S -0.00063 0.01079 0.04347 0.00696 0.01199 188 23 H 1S -0.00168 0.02714 0.00022 0.01736 0.07944 189 2S -0.00041 0.00814 0.00016 0.01099 0.05226 176 177 178 179 180 176 3S 0.33083 177 3PX 0.00000 0.10818 178 3PY 0.00000 0.00000 0.08933 179 3PZ 0.00000 0.00000 0.00000 0.08567 180 4XX -0.00215 0.00000 0.00000 0.00000 0.00148 181 4YY -0.00237 0.00000 0.00000 0.00000 -0.00013 182 4ZZ 0.00046 0.00000 0.00000 0.00000 -0.00016 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.02479 0.04858 0.00945 0.01112 0.00302 187 2S -0.00911 0.05064 0.00802 0.01004 0.00382 188 23 H 1S 0.03605 0.00028 0.01099 0.04931 -0.00100 189 2S 0.01082 0.00033 0.01042 0.04700 -0.00303 181 182 183 184 185 181 4YY 0.00116 182 4ZZ -0.00007 0.00129 183 4XY 0.00000 0.00000 0.00087 184 4XZ 0.00000 0.00000 0.00000 0.00093 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 186 22 H 1S -0.00074 -0.00061 0.00171 0.00218 0.00043 187 2S -0.00128 -0.00147 0.00037 0.00047 0.00010 188 23 H 1S -0.00070 0.00478 0.00000 0.00002 0.00275 189 2S -0.00087 0.00510 0.00000 0.00000 0.00060 186 187 188 189 186 22 H 1S 0.21494 187 2S 0.11168 0.15440 188 23 H 1S -0.00051 -0.00739 0.21698 189 2S -0.00814 -0.02338 0.11509 0.16550 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.70029 3 2PX 0.64274 4 2PY 0.74664 5 2PZ 0.70133 6 3S 0.50820 7 3PX 0.37305 8 3PY 0.19448 9 3PZ 0.24943 10 4XX -0.01410 11 4YY -0.00034 12 4ZZ -0.00119 13 4XY 0.00768 14 4XZ 0.00661 15 4YZ 0.01062 16 2 C 1S 1.99288 17 2S 0.68967 18 2PX 0.68087 19 2PY 0.73207 20 2PZ 0.69554 21 3S 0.56667 22 3PX 0.23678 23 3PY 0.29359 24 3PZ 0.25486 25 4XX -0.00895 26 4YY 0.01197 27 4ZZ -0.00616 28 4XY 0.00696 29 4XZ 0.01200 30 4YZ 0.00770 31 3 C 1S 1.99284 32 2S 0.68860 33 2PX 0.67986 34 2PY 0.71597 35 2PZ 0.71342 36 3S 0.57248 37 3PX 0.24187 38 3PY 0.27363 39 3PZ 0.25817 40 4XX -0.00965 41 4YY 0.01264 42 4ZZ -0.00457 43 4XY 0.00662 44 4XZ 0.01139 45 4YZ 0.00792 46 4 C 1S 1.99221 47 2S 0.70561 48 2PX 0.63558 49 2PY 0.74769 50 2PZ 0.69521 51 3S 0.50113 52 3PX 0.36409 53 3PY 0.20997 54 3PZ 0.22481 55 4XX -0.01592 56 4YY 0.00266 57 4ZZ -0.00111 58 4XY 0.00779 59 4XZ 0.00615 60 4YZ 0.01081 61 5 H 1S 0.53199 62 2S 0.34447 63 6 H 1S 0.53242 64 2S 0.34224 65 7 C 1S 1.99282 66 2S 0.69606 67 2PX 0.60982 68 2PY 0.75888 69 2PZ 0.68955 70 3S 0.46406 71 3PX 0.15175 72 3PY 0.19823 73 3PZ 0.27160 74 4XX 0.00511 75 4YY 0.00856 76 4ZZ -0.00754 77 4XY 0.01315 78 4XZ 0.01823 79 4YZ 0.01122 80 8 H 1S 0.53329 81 2S 0.31078 82 9 C 1S 1.99261 83 2S 0.69510 84 2PX 0.61277 85 2PY 0.72615 86 2PZ 0.71344 87 3S 0.48565 88 3PX 0.15059 89 3PY 0.16751 90 3PZ 0.30567 91 4XX 0.00524 92 4YY 0.00485 93 4ZZ -0.00635 94 4XY 0.01610 95 4XZ 0.01781 96 4YZ 0.01089 97 10 H 1S 0.53588 98 2S 0.31773 99 11 H 1S 0.53383 100 2S 0.32225 101 12 H 1S 0.53431 102 2S 0.32470 103 13 O 1S 1.99232 104 2S 0.89351 105 2PX 0.88004 106 2PY 0.95087 107 2PZ 1.09119 108 3S 1.03069 109 3PX 0.44894 110 3PY 0.54678 111 3PZ 0.64827 112 4XX 0.00564 113 4YY -0.00107 114 4ZZ -0.01361 115 4XY 0.00812 116 4XZ 0.00609 117 4YZ 0.00452 118 14 O 1S 1.99230 119 2S 0.89304 120 2PX 0.85127 121 2PY 0.96869 122 2PZ 1.10078 123 3S 1.02866 124 3PX 0.42194 125 3PY 0.57322 126 3PZ 0.65944 127 4XX 0.00738 128 4YY -0.00417 129 4ZZ -0.01404 130 4XY 0.01068 131 4XZ 0.00492 132 4YZ 0.00459 133 15 C 1S 1.99197 134 2S 0.70916 135 2PX 0.66546 136 2PY 0.53984 137 2PZ 0.77972 138 3S 0.44853 139 3PX 0.18260 140 3PY 0.11027 141 3PZ 0.29511 142 4XX 0.00455 143 4YY 0.00383 144 4ZZ 0.00745 145 4XY 0.02590 146 4XZ 0.02219 147 4YZ 0.01242 148 16 H 1S 0.54096 149 2S 0.31363 150 17 H 1S 0.54084 151 2S 0.33113 152 18 C 1S 1.99234 153 2S 0.68109 154 2PX 0.71487 155 2PY 0.67968 156 2PZ 0.70969 157 3S 0.59111 158 3PX 0.31201 159 3PY 0.26241 160 3PZ 0.31727 161 4XX 0.00506 162 4YY -0.00296 163 4ZZ 0.00601 164 4XY 0.00749 165 4XZ 0.00594 166 4YZ 0.00610 167 19 H 1S 0.53351 168 2S 0.32669 169 20 H 1S 0.53044 170 2S 0.32535 171 21 C 1S 1.99230 172 2S 0.68029 173 2PX 0.71450 174 2PY 0.68384 175 2PZ 0.70918 176 3S 0.58956 177 3PX 0.30435 178 3PY 0.27572 179 3PZ 0.30841 180 4XX 0.00219 181 4YY -0.00172 182 4ZZ 0.00386 183 4XY 0.00711 184 4XZ 0.00740 185 4YZ 0.00822 186 22 H 1S 0.53002 187 2S 0.32329 188 23 H 1S 0.53385 189 2S 0.33166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941302 0.438861 -0.043135 0.650950 0.372015 -0.042668 2 C 0.438861 5.135076 -0.013850 -0.039794 -0.051027 0.005920 3 C -0.043135 -0.013850 5.151465 0.414385 0.006103 -0.051971 4 C 0.650950 -0.039794 0.414385 4.917202 -0.043535 0.370157 5 H 0.372015 -0.051027 0.006103 -0.043535 0.600142 -0.007054 6 H -0.042668 0.005920 -0.051971 0.370157 -0.007054 0.600431 7 C -0.081673 0.267542 -0.031212 -0.054993 0.000918 0.000979 8 H 0.008836 -0.087043 0.004333 0.001720 -0.000407 0.000027 9 C -0.070798 -0.024583 0.307174 -0.071663 0.000524 0.001747 10 H 0.005262 0.005700 -0.119003 0.011913 0.000006 -0.000684 11 H 0.005932 0.000146 0.374931 -0.034990 -0.000163 -0.007055 12 H -0.032949 0.369786 0.000322 0.006486 -0.007752 -0.000133 13 O -0.003002 -0.079725 0.001658 -0.001321 0.001832 -0.000103 14 O -0.002407 -0.001121 -0.081536 -0.009661 -0.000132 0.000619 15 C 0.006622 0.003018 0.003704 0.003823 -0.000147 -0.000183 16 H 0.001188 0.000968 0.000621 0.001040 0.000595 0.000497 17 H 0.000785 -0.000708 -0.000601 0.000652 -0.000009 -0.000014 18 C -0.022902 -0.037078 0.344282 -0.015124 -0.000105 0.004402 19 H 0.000549 0.001507 -0.044951 0.004821 0.000014 -0.000186 20 H 0.002111 0.001008 -0.027323 -0.004208 0.000009 0.000034 21 C -0.018276 0.346107 -0.036922 -0.023835 0.004821 -0.000122 22 H -0.003946 -0.028155 0.001011 0.002159 -0.000014 0.000008 23 H 0.004927 -0.046118 0.001721 0.000491 -0.000175 0.000014 7 8 9 10 11 12 1 C -0.081673 0.008836 -0.070798 0.005262 0.005932 -0.032949 2 C 0.267542 -0.087043 -0.024583 0.005700 0.000146 0.369786 3 C -0.031212 0.004333 0.307174 -0.119003 0.374931 0.000322 4 C -0.054993 0.001720 -0.071663 0.011913 -0.034990 0.006486 5 H 0.000918 -0.000407 0.000524 0.000006 -0.000163 -0.007752 6 H 0.000979 0.000027 0.001747 -0.000684 -0.007055 -0.000133 7 C 5.044835 0.373909 0.390947 -0.039949 0.003181 -0.036785 8 H 0.373909 0.610845 -0.041526 -0.003907 -0.000078 -0.006940 9 C 0.390947 -0.041526 5.076295 0.351917 -0.024064 0.005925 10 H -0.039949 -0.003907 0.351917 0.656823 -0.005850 -0.000267 11 H 0.003181 -0.000078 -0.024064 -0.005850 0.587103 0.000014 12 H -0.036785 -0.006940 0.005925 -0.000267 0.000014 0.600270 13 O 0.220326 -0.031201 -0.036931 0.001195 -0.000050 0.001936 14 O -0.034526 0.001491 0.199750 -0.025179 0.000279 -0.000138 15 C -0.055626 0.004491 -0.054432 0.004163 -0.000131 -0.000380 16 H 0.005397 -0.000299 0.006286 -0.000289 0.000015 0.000031 17 H -0.000431 0.000839 -0.000942 0.000927 -0.000006 -0.000005 18 C -0.022701 -0.000262 -0.072914 -0.005855 -0.044126 0.004734 19 H 0.001104 -0.000711 -0.016673 0.019857 -0.002515 -0.000173 20 H 0.000802 -0.000005 0.007404 -0.000710 -0.001279 -0.000111 21 C -0.065524 -0.005711 -0.036233 -0.001300 0.005075 -0.041500 22 H 0.006597 -0.000606 0.001420 -0.000033 -0.000125 -0.002329 23 H -0.011628 0.016277 -0.000609 -0.001119 -0.000155 -0.001027 13 14 15 16 17 18 1 C -0.003002 -0.002407 0.006622 0.001188 0.000785 -0.022902 2 C -0.079725 -0.001121 0.003018 0.000968 -0.000708 -0.037078 3 C 0.001658 -0.081536 0.003704 0.000621 -0.000601 0.344282 4 C -0.001321 -0.009661 0.003823 0.001040 0.000652 -0.015124 5 H 0.001832 -0.000132 -0.000147 0.000595 -0.000009 -0.000105 6 H -0.000103 0.000619 -0.000183 0.000497 -0.000014 0.004402 7 C 0.220326 -0.034526 -0.055626 0.005397 -0.000431 -0.022701 8 H -0.031201 0.001491 0.004491 -0.000299 0.000839 -0.000262 9 C -0.036931 0.199750 -0.054432 0.006286 -0.000942 -0.072914 10 H 0.001195 -0.025179 0.004163 -0.000289 0.000927 -0.005855 11 H -0.000050 0.000279 -0.000131 0.000015 -0.000006 -0.044126 12 H 0.001936 -0.000138 -0.000380 0.000031 -0.000005 0.004734 13 O 8.289005 -0.049071 0.253380 -0.036288 -0.043980 0.000497 14 O -0.049071 8.318325 0.259655 -0.037639 -0.044924 0.003773 15 C 0.253380 0.259655 4.645985 0.366368 0.358794 -0.000066 16 H -0.036288 -0.037639 0.366368 0.612938 -0.066825 -0.000007 17 H -0.043980 -0.044924 0.358794 -0.066825 0.668360 0.000028 18 C 0.000497 0.003773 -0.000066 -0.000007 0.000028 5.134987 19 H -0.000016 0.000505 -0.000045 -0.000001 0.000002 0.366933 20 H 0.000003 -0.000125 0.000003 0.000000 0.000000 0.359637 21 C 0.003737 0.000788 0.000034 -0.000004 0.000029 0.350410 22 H -0.000132 -0.000002 -0.000001 0.000000 0.000000 -0.028478 23 H 0.000534 -0.000017 -0.000041 -0.000002 0.000004 -0.031941 19 20 21 22 23 1 C 0.000549 0.002111 -0.018276 -0.003946 0.004927 2 C 0.001507 0.001008 0.346107 -0.028155 -0.046118 3 C -0.044951 -0.027323 -0.036922 0.001011 0.001721 4 C 0.004821 -0.004208 -0.023835 0.002159 0.000491 5 H 0.000014 0.000009 0.004821 -0.000014 -0.000175 6 H -0.000186 0.000034 -0.000122 0.000008 0.000014 7 C 0.001104 0.000802 -0.065524 0.006597 -0.011628 8 H -0.000711 -0.000005 -0.005711 -0.000606 0.016277 9 C -0.016673 0.007404 -0.036233 0.001420 -0.000609 10 H 0.019857 -0.000710 -0.001300 -0.000033 -0.001119 11 H -0.002515 -0.001279 0.005075 -0.000125 -0.000155 12 H -0.000173 -0.000111 -0.041500 -0.002329 -0.001027 13 O -0.000016 0.000003 0.003737 -0.000132 0.000534 14 O 0.000505 -0.000125 0.000788 -0.000002 -0.000017 15 C -0.000045 0.000003 0.000034 -0.000001 -0.000041 16 H -0.000001 0.000000 -0.000004 0.000000 -0.000002 17 H 0.000002 0.000000 0.000029 0.000000 0.000004 18 C 0.366933 0.359637 0.350410 -0.028478 -0.031941 19 H 0.607960 -0.039146 -0.032992 0.004069 -0.009719 20 H -0.039146 0.593564 -0.030830 -0.009402 0.004348 21 C -0.032992 -0.030830 5.143003 0.357984 0.366486 22 H 0.004069 -0.009402 0.357984 0.592695 -0.039410 23 H -0.009719 0.004348 0.366486 -0.039410 0.612668 Mulliken charges: 1 1 C -0.117582 2 C -0.166435 3 C -0.161205 4 C -0.086674 5 H 0.123540 6 H 0.125340 7 C 0.118510 8 H 0.155929 9 C 0.101978 10 H 0.146385 11 H 0.143914 12 H 0.140983 13 O -0.492284 14 O -0.498706 15 C 0.201010 16 H 0.145411 17 H 0.128024 18 C -0.288121 19 H 0.139808 20 H 0.144215 21 C -0.285224 22 H 0.146690 23 H 0.134493 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005958 2 C -0.025451 3 C -0.017290 4 C 0.038666 7 C 0.274438 9 C 0.248363 13 O -0.492284 14 O -0.498706 15 C 0.474446 18 C -0.004099 21 C -0.004040 Electronic spatial extent (au): = 1267.8211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4941 Y= 0.0510 Z= -1.0246 Tot= 1.1387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6093 YY= -65.3571 ZZ= -65.5732 XY= -0.2152 XZ= 3.2165 YZ= -0.7488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2372 YY= -0.5106 ZZ= -0.7266 XY= -0.2152 XZ= 3.2165 YZ= -0.7488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.8902 YYY= -0.0428 ZZZ= -4.4529 XYY= -4.8467 XXY= -2.7714 XXZ= -0.1603 XZZ= 9.1205 YZZ= 0.0667 YYZ= -0.4795 XYZ= -1.2551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -828.2300 YYYY= -446.2251 ZZZZ= -343.6765 XXXY= -6.0792 XXXZ= 0.0163 YYYX= 3.7019 YYYZ= -2.4542 ZZZX= 13.5644 ZZZY= -0.3242 XXYY= -236.7721 XXZZ= -202.1927 YYZZ= -128.8146 XXYZ= 0.1813 YYXZ= 4.7949 ZZXY= 0.3756 N-N= 6.922597353055D+02 E-N=-2.549934509375D+03 KE= 4.967018249627D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.160051 29.024971 2 O -19.154614 29.024697 3 O -10.280852 15.888764 4 O -10.239094 15.887390 5 O -10.236800 15.888364 6 O -10.189040 15.885058 7 O -10.187803 15.885845 8 O -10.186692 15.886667 9 O -10.183160 15.886527 10 O -10.165878 15.881704 11 O -10.160264 15.881964 12 O -1.100441 2.246521 13 O -1.004736 2.733012 14 O -0.874669 1.392070 15 O -0.768935 1.526989 16 O -0.751252 1.686460 17 O -0.746141 1.453271 18 O -0.644585 1.801237 19 O -0.618799 1.404302 20 O -0.611126 1.704610 21 O -0.602404 1.398914 22 O -0.538310 1.151025 23 O -0.505746 1.244214 24 O -0.495031 1.258221 25 O -0.486529 1.552085 26 O -0.462197 1.405575 27 O -0.450549 1.394811 28 O -0.437288 1.129846 29 O -0.412630 1.255637 30 O -0.403413 1.563571 31 O -0.396706 1.270468 32 O -0.379705 1.645119 33 O -0.371261 1.436087 34 O -0.362486 1.657594 35 O -0.343070 2.260751 36 O -0.328765 1.435624 37 O -0.323941 1.686212 38 O -0.319490 1.404540 39 O -0.245483 2.062283 40 O -0.224942 1.824889 41 O -0.198131 1.343024 42 V 0.029381 1.484043 43 V 0.055681 1.258170 44 V 0.085154 1.266065 45 V 0.103208 1.097959 46 V 0.121846 1.162849 47 V 0.123470 1.160332 48 V 0.135280 1.686027 49 V 0.137735 1.209027 50 V 0.157767 1.183689 51 V 0.160178 1.295167 52 V 0.172068 1.325737 53 V 0.181334 1.377482 54 V 0.186890 1.370245 55 V 0.201904 1.262615 56 V 0.202794 2.312940 57 V 0.223548 1.561788 58 V 0.232520 1.486204 59 V 0.237330 1.591214 60 V 0.243250 1.685238 61 V 0.256780 1.659524 62 V 0.306185 1.608824 63 V 0.313524 1.519131 64 V 0.333855 1.735230 65 V 0.360839 2.496052 66 V 0.431520 1.976390 67 V 0.463304 1.700009 68 V 0.480420 2.013062 69 V 0.502014 2.009223 70 V 0.520170 2.013081 71 V 0.535815 1.860499 72 V 0.541488 2.299398 73 V 0.548388 2.002438 74 V 0.565240 2.520862 75 V 0.577820 2.392423 76 V 0.602144 2.310586 77 V 0.608840 2.340392 78 V 0.626171 2.067193 79 V 0.645134 2.649323 80 V 0.668875 2.381800 81 V 0.685436 2.260555 82 V 0.705328 2.490307 83 V 0.711750 2.147824 84 V 0.718729 2.381031 85 V 0.749588 2.723181 86 V 0.758873 2.230873 87 V 0.792174 2.601769 88 V 0.814179 2.656549 89 V 0.821807 2.585805 90 V 0.829582 2.364287 91 V 0.841514 2.617306 92 V 0.854877 2.668132 93 V 0.859759 2.660034 94 V 0.865539 2.774438 95 V 0.882728 2.644193 96 V 0.890777 2.631975 97 V 0.898649 2.609841 98 V 0.907487 2.856836 99 V 0.916081 2.602066 100 V 0.929537 2.697832 101 V 0.939703 2.848475 102 V 0.951599 2.604774 103 V 0.957019 2.720605 104 V 0.985756 2.489149 105 V 0.993707 2.791662 106 V 1.050024 2.638434 107 V 1.069982 2.452711 108 V 1.093116 2.538777 109 V 1.114104 2.516625 110 V 1.163288 2.665787 111 V 1.166969 2.431381 112 V 1.200816 2.457141 113 V 1.260581 2.545411 114 V 1.289190 2.503103 115 V 1.327411 2.597614 116 V 1.351822 2.871083 117 V 1.408390 2.875591 118 V 1.431253 2.579718 119 V 1.442357 2.827924 120 V 1.474775 2.733878 121 V 1.514795 2.685845 122 V 1.545752 2.762652 123 V 1.585486 2.901873 124 V 1.613663 3.022840 125 V 1.636705 2.892227 126 V 1.670343 2.890725 127 V 1.706888 2.926636 128 V 1.736442 3.026723 129 V 1.754516 3.110462 130 V 1.782783 3.173577 131 V 1.804551 3.194565 132 V 1.827545 3.093654 133 V 1.845220 3.198221 134 V 1.891552 3.253233 135 V 1.900836 3.237886 136 V 1.926878 3.351348 137 V 1.935453 3.467421 138 V 1.965168 3.410681 139 V 1.978333 3.462383 140 V 1.992526 3.561665 141 V 2.008605 3.702685 142 V 2.047432 3.585782 143 V 2.067180 3.732021 144 V 2.081259 3.523526 145 V 2.091997 3.704929 146 V 2.131153 3.514001 147 V 2.171882 3.597862 148 V 2.188731 3.758032 149 V 2.226145 3.618122 150 V 2.233347 3.701820 151 V 2.267816 3.721079 152 V 2.298981 3.603167 153 V 2.333644 3.698810 154 V 2.344268 3.802054 155 V 2.365583 3.734727 156 V 2.385508 3.719065 157 V 2.408611 3.887257 158 V 2.426916 3.873522 159 V 2.458839 3.873039 160 V 2.481153 3.924137 161 V 2.511152 4.146368 162 V 2.527476 3.922384 163 V 2.543464 4.093611 164 V 2.618263 4.144168 165 V 2.646818 4.353537 166 V 2.673837 4.306286 167 V 2.698576 4.399871 168 V 2.702055 4.345718 169 V 2.708043 4.259649 170 V 2.741722 4.378596 171 V 2.783329 4.297883 172 V 2.807052 4.331786 173 V 2.882353 4.624422 174 V 2.910044 4.543246 175 V 2.929468 4.692586 176 V 2.963332 4.758497 177 V 3.113717 4.837688 178 V 3.186360 5.040968 179 V 4.105228 10.959047 180 V 4.214314 10.335960 181 V 4.254587 10.703235 182 V 4.282490 10.405352 183 V 4.331904 10.467530 184 V 4.379353 10.378951 185 V 4.529042 10.908755 186 V 4.574087 10.707897 187 V 4.615359 10.969677 188 V 4.720662 11.083138 189 V 4.931790 11.768619 Total kinetic energy from orbitals= 4.967018249627D+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 -0.016135244 -0.064384269 0.075368710 2 6 0.022382480 0.002007290 -0.059062209 3 6 0.003144616 0.026257937 -0.044336075 4 6 -0.014143462 0.069877516 0.068621084 5 1 -0.005007423 -0.001378156 0.001617361 6 1 -0.003700316 0.001016447 0.000945552 7 6 -0.040871499 0.060308260 0.022333162 8 1 0.028714006 -0.008913251 -0.022964439 9 6 0.008051926 -0.094248172 -0.007122222 10 1 0.040255386 0.011055944 -0.032547704 11 1 0.002914423 -0.000036096 -0.002739216 12 1 -0.011209030 0.002831606 0.006525704 13 8 0.030406760 -0.008654428 -0.008446551 14 8 0.033534187 0.006362258 -0.006441595 15 6 0.004371124 -0.002762149 -0.008861902 16 1 -0.000543062 0.000077035 0.000839712 17 1 -0.000273504 0.000162119 0.001724973 18 6 -0.038342276 -0.001613275 0.008563042 19 1 -0.001181562 0.000484405 0.000274535 20 1 -0.000450709 0.001286914 -0.000731131 21 6 -0.039459897 0.003489497 0.008128885 22 1 -0.001918071 -0.003110869 -0.002781452 23 1 -0.000538853 -0.000116562 0.001091774 ------------------------------------------------------------------- Cartesian Forces: Max 0.094248172 RMS 0.027295088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067362878 RMS 0.014865012 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 --- 0.00537 0.01185 0.01578 0.01983 0.02162 Eigenvalues --- 0.02302 0.02561 0.03261 0.03564 0.03621 Eigenvalues --- 0.03671 0.04026 0.04039 0.04431 0.04963 Eigenvalues --- 0.05154 0.05531 0.06347 0.06746 0.07426 Eigenvalues --- 0.07513 0.08033 0.08227 0.08465 0.08844 Eigenvalues --- 0.10048 0.10518 0.10854 0.11397 0.11737 Eigenvalues --- 0.12046 0.12261 0.12680 0.14543 0.15528 Eigenvalues --- 0.15816 0.17422 0.17686 0.19978 0.21416 Eigenvalues --- 0.24553 0.28351 0.30248 0.33010 0.33186 Eigenvalues --- 0.33824 0.33824 0.33868 0.33869 0.34403 Eigenvalues --- 0.34937 0.34937 0.35152 0.35153 0.35824 Eigenvalues --- 0.35826 0.37323 0.39893 0.41829 0.42373 Eigenvalues --- 0.43566 0.45905 0.47385 RFO step: Lambda=-1.16324254D-01 EMin= 5.37465266D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.06682987 RMS(Int)= 0.00170323 Iteration 2 RMS(Cart)= 0.00172156 RMS(Int)= 0.00101860 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00101860 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 0.06235 0.00000 0.06618 0.06575 2.67877 R2 2.66722 -0.05705 0.00000 -0.06552 -0.06572 2.60150 R3 2.05428 -0.00149 0.00000 -0.00205 -0.00205 2.05224 R4 3.21253 0.04809 0.00000 0.11016 0.11008 3.32261 R5 2.05777 0.00109 0.00000 0.00151 0.00151 2.05928 R6 2.86224 0.01955 0.00000 0.02778 0.02711 2.88935 R7 2.61946 0.06736 0.00000 0.07412 0.07436 2.69382 R8 3.21253 0.04825 0.00000 0.10210 0.10278 3.31531 R9 2.05777 0.00053 0.00000 0.00073 0.00073 2.05851 R10 2.86419 0.01960 0.00000 0.02906 0.02923 2.89342 R11 2.05427 -0.00129 0.00000 -0.00178 -0.00178 2.05249 R12 2.04354 0.00359 0.00000 0.00487 0.00487 2.04841 R13 2.67521 0.04336 0.00000 0.05730 0.05842 2.73363 R14 2.63213 0.01544 0.00000 0.01894 0.01933 2.65146 R15 2.04357 0.00618 0.00000 0.00840 0.00840 2.05197 R16 2.65202 0.01830 0.00000 0.02178 0.02151 2.67353 R17 2.68424 0.00418 0.00000 0.00105 0.00111 2.68535 R18 2.68457 -0.00126 0.00000 -0.00532 -0.00575 2.67882 R19 2.06655 0.00068 0.00000 0.00095 0.00095 2.06750 R20 2.08726 -0.00121 0.00000 -0.00174 -0.00174 2.08552 R21 2.07552 -0.00064 0.00000 -0.00091 -0.00091 2.07461 R22 2.07628 -0.00018 0.00000 -0.00026 -0.00026 2.07603 R23 2.94355 -0.00782 0.00000 -0.01666 -0.01734 2.92622 R24 2.07629 0.00008 0.00000 0.00011 0.00011 2.07640 R25 2.07553 -0.00114 0.00000 -0.00162 -0.00162 2.07392 A1 2.06898 -0.00507 0.00000 -0.01987 -0.02058 2.04840 A2 2.09665 0.00484 0.00000 0.01423 0.01464 2.11129 A3 2.09025 -0.00007 0.00000 0.00319 0.00341 2.09366 A4 1.69831 0.01291 0.00000 0.04228 0.04226 1.74057 A5 2.07696 -0.00284 0.00000 -0.01041 -0.01136 2.06560 A6 2.10619 -0.00391 0.00000 -0.01271 -0.01510 2.09109 A7 1.73644 -0.00324 0.00000 0.00225 0.00297 1.73940 A8 1.64363 0.01132 0.00000 0.04019 0.04049 1.68411 A9 2.02368 -0.00204 0.00000 -0.01217 -0.01322 2.01046 A10 1.64532 0.01982 0.00000 0.06339 0.06428 1.70961 A11 2.05678 0.00054 0.00000 -0.00343 -0.00374 2.05303 A12 2.10067 -0.01051 0.00000 -0.02819 -0.03131 2.06936 A13 1.92096 -0.02118 0.00000 -0.05144 -0.05122 1.86973 A14 1.60826 0.02041 0.00000 0.06239 0.06339 1.67165 A15 2.00661 -0.00059 0.00000 -0.00838 -0.00877 1.99785 A16 2.04229 0.00157 0.00000 -0.00380 -0.00387 2.03841 A17 2.09024 -0.00183 0.00000 -0.00184 -0.00178 2.08845 A18 2.11144 0.00043 0.00000 0.00532 0.00525 2.11669 A19 1.54578 0.00651 0.00000 0.03642 0.03692 1.58270 A20 1.82634 0.00552 0.00000 0.01652 0.01694 1.84328 A21 1.78503 0.01935 0.00000 0.05280 0.05304 1.83808 A22 2.22879 -0.00446 0.00000 -0.02227 -0.02387 2.20492 A23 2.03266 0.00192 0.00000 -0.00662 -0.00982 2.02284 A24 1.91550 -0.01175 0.00000 -0.02128 -0.02283 1.89267 A25 2.09540 -0.03517 0.00000 -0.08423 -0.08322 2.01218 A26 1.43126 0.03244 0.00000 0.10198 0.10136 1.53263 A27 1.75252 0.02922 0.00000 0.06992 0.06970 1.82222 A28 2.21169 -0.00881 0.00000 -0.03144 -0.03014 2.18154 A29 1.85964 -0.00420 0.00000 -0.00347 -0.00245 1.85719 A30 2.03629 -0.00158 0.00000 -0.01797 -0.02406 2.01222 A31 1.84728 0.00733 0.00000 0.01689 0.01778 1.86506 A32 1.87952 0.00279 0.00000 0.00527 0.00481 1.88433 A33 1.87259 0.00693 0.00000 0.00623 0.00609 1.87868 A34 1.91229 -0.00232 0.00000 -0.00241 -0.00239 1.90990 A35 1.91794 -0.00118 0.00000 -0.00056 -0.00052 1.91743 A36 1.91210 -0.00126 0.00000 -0.00009 -0.00014 1.91195 A37 1.91800 -0.00183 0.00000 -0.00175 -0.00163 1.91638 A38 1.93004 -0.00016 0.00000 -0.00122 -0.00123 1.92881 A39 1.90363 -0.00107 0.00000 0.00000 -0.00028 1.90336 A40 1.93003 0.00355 0.00000 0.01026 0.01050 1.94053 A41 1.94677 -0.00160 0.00000 -0.00953 -0.00953 1.93724 A42 1.83827 -0.00048 0.00000 -0.00145 -0.00145 1.83682 A43 1.93666 0.00082 0.00000 -0.00241 -0.00254 1.93412 A44 1.90562 -0.00109 0.00000 0.00376 0.00388 1.90949 A45 1.96918 -0.00281 0.00000 -0.01310 -0.01394 1.95523 A46 1.88603 0.00222 0.00000 0.01242 0.01244 1.89847 A47 1.92269 0.00232 0.00000 0.00422 0.00463 1.92732 A48 1.90563 0.00096 0.00000 0.00549 0.00610 1.91173 A49 1.93668 -0.00160 0.00000 -0.00540 -0.00547 1.93121 A50 1.83821 -0.00085 0.00000 -0.00228 -0.00244 1.83577 D1 -1.15217 -0.00064 0.00000 0.01152 0.01214 -1.14003 D2 -2.98716 -0.00389 0.00000 -0.01394 -0.01366 -3.00083 D3 0.58068 0.01991 0.00000 0.08255 0.08261 0.66329 D4 1.74000 -0.00203 0.00000 0.00094 0.00144 1.74144 D5 -0.09499 -0.00527 0.00000 -0.02451 -0.02436 -0.11935 D6 -2.81033 0.01852 0.00000 0.07197 0.07191 -2.73842 D7 0.04551 0.00033 0.00000 -0.00340 -0.00290 0.04261 D8 2.89292 0.00108 0.00000 -0.00365 -0.00347 2.88945 D9 -2.84760 0.00098 0.00000 0.00550 0.00599 -2.84161 D10 -0.00019 0.00173 0.00000 0.00525 0.00542 0.00523 D11 -3.03970 -0.00121 0.00000 -0.00561 -0.00559 -3.04530 D12 0.99663 0.00044 0.00000 0.00335 0.00358 1.00021 D13 -1.00131 0.00385 0.00000 0.00032 0.00050 -1.00081 D14 -0.92555 -0.00147 0.00000 -0.00439 -0.00456 -0.93011 D15 3.11079 0.00018 0.00000 0.00457 0.00461 3.11540 D16 1.11284 0.00359 0.00000 0.00155 0.00154 1.11438 D17 1.11988 -0.00156 0.00000 -0.00746 -0.00803 1.11185 D18 -1.12697 0.00009 0.00000 0.00150 0.00114 -1.12583 D19 -3.12492 0.00350 0.00000 -0.00152 -0.00193 -3.12685 D20 -0.54969 -0.01854 0.00000 -0.07592 -0.07595 -0.62564 D21 1.55892 -0.01758 0.00000 -0.06879 -0.06869 1.49023 D22 -2.72462 -0.01614 0.00000 -0.06241 -0.06214 -2.78676 D23 1.21382 0.00292 0.00000 -0.00366 -0.00442 1.20940 D24 -2.96075 0.00388 0.00000 0.00347 0.00284 -2.95791 D25 -0.96111 0.00532 0.00000 0.00985 0.00939 -0.95172 D26 3.00578 0.00473 0.00000 0.01734 0.01697 3.02274 D27 -1.16879 0.00569 0.00000 0.02447 0.02423 -1.14457 D28 0.83085 0.00713 0.00000 0.03085 0.03077 0.86162 D29 0.97620 0.01467 0.00000 0.03246 0.03159 1.00779 D30 -1.86742 0.01431 0.00000 0.03402 0.03346 -1.83396 D31 2.98982 0.00217 0.00000 0.00997 0.00987 2.99969 D32 0.14619 0.00181 0.00000 0.01153 0.01175 0.15794 D33 -0.68196 -0.01959 0.00000 -0.07440 -0.07405 -0.75601 D34 2.75760 -0.01995 0.00000 -0.07284 -0.07217 2.68543 D35 -0.98436 0.00336 0.00000 0.00966 0.00787 -0.97649 D36 3.06398 0.00321 0.00000 0.00639 0.00739 3.07138 D37 1.04309 0.00237 0.00000 0.01551 0.01121 1.05430 D38 -3.10893 -0.00002 0.00000 -0.00055 -0.00056 -3.10949 D39 0.93941 -0.00017 0.00000 -0.00381 -0.00103 0.93838 D40 -1.08148 -0.00101 0.00000 0.00530 0.00278 -1.07870 D41 1.12160 -0.00325 0.00000 -0.00635 -0.00438 1.11723 D42 -1.11324 -0.00340 0.00000 -0.00961 -0.00485 -1.11809 D43 -3.13413 -0.00424 0.00000 -0.00050 -0.00104 -3.13517 D44 2.79396 0.01745 0.00000 0.06312 0.06241 2.85637 D45 -1.47556 0.01824 0.00000 0.06713 0.06642 -1.40914 D46 0.64866 0.01823 0.00000 0.07253 0.07209 0.72075 D47 1.11465 -0.01666 0.00000 -0.04477 -0.04417 1.07048 D48 3.12831 -0.01586 0.00000 -0.04077 -0.04016 3.08816 D49 -1.03065 -0.01588 0.00000 -0.03536 -0.03449 -1.06514 D50 -0.86345 -0.00328 0.00000 -0.01731 -0.01723 -0.88068 D51 1.15021 -0.00248 0.00000 -0.01330 -0.01322 1.13700 D52 -3.00875 -0.00250 0.00000 -0.00790 -0.00755 -3.01631 D53 -0.00025 0.00073 0.00000 -0.00145 -0.00144 -0.00169 D54 1.80384 0.00971 0.00000 0.04773 0.04825 1.85209 D55 -1.97145 -0.01375 0.00000 -0.04102 -0.04108 -2.01253 D56 -1.74112 -0.01070 0.00000 -0.05453 -0.05406 -1.79518 D57 0.06298 -0.00172 0.00000 -0.00535 -0.00437 0.05860 D58 2.57087 -0.02518 0.00000 -0.09411 -0.09370 2.47717 D59 1.90396 0.02059 0.00000 0.05775 0.05738 1.96134 D60 -2.57513 0.02957 0.00000 0.10693 0.10707 -2.46806 D61 -0.06723 0.00611 0.00000 0.01818 0.01774 -0.04950 D62 2.16047 0.00427 0.00000 0.01619 0.01623 2.17670 D63 -2.47213 0.02223 0.00000 0.08352 0.08365 -2.38848 D64 0.22892 -0.00662 0.00000 -0.01915 -0.01872 0.21020 D65 -2.32014 0.02439 0.00000 0.05340 0.05239 -2.26775 D66 -0.12340 -0.00271 0.00000 -0.00862 -0.00854 -0.13194 D67 2.45824 -0.02635 0.00000 -0.09339 -0.09148 2.36677 D68 -0.30139 0.00180 0.00000 0.00931 0.00911 -0.29228 D69 -2.37589 0.00058 0.00000 0.00715 0.00708 -2.36881 D70 1.78335 0.00303 0.00000 0.01058 0.01047 1.79382 D71 0.26547 0.00026 0.00000 -0.00158 -0.00156 0.26391 D72 2.34010 0.00079 0.00000 -0.00092 -0.00097 2.33913 D73 -1.81923 -0.00139 0.00000 -0.00361 -0.00363 -1.82286 D74 -0.04202 -0.00257 0.00000 -0.00462 -0.00512 -0.04714 D75 -2.13942 -0.00422 0.00000 -0.01561 -0.01593 -2.15535 D76 2.12525 -0.00285 0.00000 -0.01302 -0.01344 2.11181 D77 -2.16834 -0.00066 0.00000 0.00370 0.00354 -2.16480 D78 2.01745 -0.00232 0.00000 -0.00729 -0.00727 2.01017 D79 -0.00107 -0.00095 0.00000 -0.00469 -0.00478 -0.00585 D80 2.09627 0.00010 0.00000 0.00461 0.00446 2.10073 D81 -0.00113 -0.00156 0.00000 -0.00638 -0.00635 -0.00748 D82 -2.01965 -0.00019 0.00000 -0.00379 -0.00386 -2.02351 Item Value Threshold Converged? Maximum Force 0.067363 0.000450 NO RMS Force 0.014865 0.000300 NO Maximum Displacement 0.286423 0.001800 NO RMS Displacement 0.067263 0.001200 NO Predicted change in Energy=-6.236640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661173 0.612919 1.372360 2 6 0 -0.889170 1.270230 0.137292 3 6 0 -0.821089 -1.400020 0.099991 4 6 0 -0.652439 -0.763684 1.364391 5 1 0 -0.267136 1.152792 2.228317 6 1 0 -0.254792 -1.303596 2.218825 7 6 0 0.557512 0.778315 -0.732523 8 1 0 0.289934 1.418221 -1.565539 9 6 0 0.543903 -0.668173 -0.724068 10 1 0 0.309267 -1.293720 -1.580058 11 1 0 -0.681766 -2.479457 0.055105 12 1 0 -0.767733 2.352412 0.096894 13 8 0 1.631518 1.216714 0.056768 14 8 0 1.669567 -1.074047 0.030731 15 6 0 2.442108 0.079219 0.318240 16 1 0 2.730666 0.072777 1.373557 17 1 0 3.337017 0.100179 -0.327250 18 6 0 -1.887089 -0.857872 -0.856090 19 1 0 -1.696238 -1.248304 -1.864250 20 1 0 -2.886153 -1.227530 -0.587551 21 6 0 -1.894782 0.690596 -0.857966 22 1 0 -2.898855 1.053322 -0.597971 23 1 0 -1.701745 1.077371 -1.866720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417545 0.000000 3 C 2.386718 2.671378 0.000000 4 C 1.376654 2.387178 1.425508 0.000000 5 H 1.085997 2.184743 3.369493 2.137219 0.000000 6 H 2.134169 3.370429 2.195324 1.086133 2.456437 7 C 2.437844 1.758251 2.709015 2.870329 3.096264 8 H 3.191295 2.076492 3.457000 3.772700 3.843712 9 C 2.736497 2.559891 1.754388 2.408738 3.562341 10 H 3.646066 3.310495 2.027700 3.142546 4.563045 11 H 3.361306 3.756317 1.089316 2.158464 4.252999 12 H 2.159630 1.089724 3.752813 3.365991 2.496527 13 O 2.711417 2.522541 3.586704 3.293677 2.885237 14 O 3.174614 3.471905 2.512852 2.695679 3.679540 15 C 3.320597 3.542409 3.589462 3.373595 3.484387 16 H 3.434578 4.008173 4.050440 3.484989 3.299070 17 H 4.374597 4.409701 4.441056 4.418559 4.541897 18 C 2.938041 2.551757 1.531134 2.542394 4.022509 19 H 3.874423 3.316706 2.155724 3.427608 4.955471 20 H 3.489848 3.279046 2.183336 3.002451 4.522642 21 C 2.549937 1.528977 2.537947 2.932101 3.519659 22 H 3.013864 2.150928 3.289855 3.492672 3.863125 23 H 3.433677 2.171067 3.283439 3.864014 4.339713 6 7 8 9 10 6 H 0.000000 7 C 3.701979 0.000000 8 H 4.693232 1.083971 0.000000 9 C 3.114852 1.446576 2.263982 0.000000 10 H 3.840544 2.252392 2.712050 1.085856 0.000000 11 H 2.499329 3.573407 4.331579 2.321664 2.249861 12 H 4.258180 2.218556 2.180609 3.393862 4.155283 13 O 3.818981 1.403091 2.114789 2.312014 3.275642 14 O 2.922945 2.291390 3.265405 1.414771 2.119744 15 C 3.577384 2.268159 3.158070 2.290892 3.168203 16 H 3.394384 3.107403 4.050392 3.119450 4.056394 17 H 4.621058 2.889595 3.543347 2.923921 3.560864 18 C 3.509724 2.944222 3.228520 2.441953 2.353310 19 H 4.330396 3.235332 3.338332 2.579689 2.026049 20 H 3.847804 3.987888 4.247821 3.478045 3.346663 21 C 4.016592 2.457067 2.408959 2.794882 3.052337 22 H 4.525535 3.469899 3.352270 3.851236 4.094526 23 H 4.945134 2.545599 2.042957 3.065209 3.122245 11 12 13 14 15 11 H 0.000000 12 H 4.832814 0.000000 13 O 4.360385 2.654773 0.000000 14 O 2.739441 4.205405 2.291225 0.000000 15 C 4.046560 3.939477 1.421028 1.417570 0.000000 16 H 4.460595 4.366394 2.061710 2.060174 1.094075 17 H 4.790754 4.701215 2.074331 2.070591 1.103611 18 C 2.216442 3.530872 4.185428 3.671918 4.582481 19 H 2.495759 4.203970 4.565148 3.866518 4.863279 20 H 2.615272 4.215703 5.176758 4.600045 5.560433 21 C 3.514874 2.223428 3.680806 4.075333 4.534960 22 H 4.221672 2.590782 4.580355 5.078527 5.505834 23 H 4.169507 2.520692 3.850956 4.426586 4.789768 16 17 18 19 20 16 H 0.000000 17 H 1.805867 0.000000 18 C 5.211630 5.337491 0.000000 19 H 5.641465 5.432718 1.097838 0.000000 20 H 6.089778 6.368548 1.098585 1.745362 0.000000 21 C 5.172636 5.291689 1.548488 2.193481 2.176039 22 H 6.044823 6.314100 2.177833 2.889157 2.280911 23 H 5.581654 5.358543 2.191093 2.325683 2.889924 21 22 23 21 C 0.000000 22 H 1.098785 0.000000 23 H 1.097471 1.744527 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 -0.430356 0.581144 1.502060 2 6 0 -0.796005 1.321053 0.349555 3 6 0 -0.915731 -1.341884 0.174356 4 6 0 -0.516392 -0.790761 1.426901 5 1 0 0.123432 1.046213 2.312257 6 1 0 -0.032576 -1.401871 2.183308 7 6 0 0.466950 0.794478 -0.754577 8 1 0 0.121430 1.496222 -1.505020 9 6 0 0.356598 -0.646681 -0.813445 10 1 0 -0.045788 -1.206661 -1.652248 11 1 0 -0.858329 -2.423332 0.056951 12 1 0 -0.608824 2.394560 0.342890 13 8 0 1.674521 1.121598 -0.119416 14 8 0 1.552627 -1.162016 -0.260706 15 6 0 2.436062 -0.075528 -0.040272 16 1 0 2.878649 -0.160074 0.956708 17 1 0 3.223274 -0.070937 -0.813728 18 6 0 -2.073873 -0.682706 -0.579674 19 1 0 -2.063466 -1.025056 -1.622716 20 1 0 -3.044072 -1.006818 -0.178982 21 6 0 -1.976621 0.860975 -0.506157 22 1 0 -2.903323 1.267507 -0.078040 23 1 0 -1.911384 1.293049 -1.512884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0614844 1.1907276 1.0682887 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 678.7135484326 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= 8.63D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo Product\EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999505 0.018949 0.023021 -0.010039 Ang= 3.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.510976121 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0087 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 -0.010981092 -0.032644506 0.037011200 2 6 0.035600104 -0.004830119 -0.046306267 3 6 0.021698653 0.028781395 -0.033727867 4 6 -0.007383223 0.032076252 0.033454915 5 1 -0.004784864 0.001485637 0.001073990 6 1 -0.003600043 -0.001858376 0.000605892 7 6 -0.043460314 0.041271521 0.030010569 8 1 0.022548726 -0.008009251 -0.017781254 9 6 -0.013221098 -0.065995018 0.010637431 10 1 0.026542853 0.010236897 -0.020435596 11 1 0.000588102 -0.000368593 0.000026254 12 1 -0.009133970 0.001912346 0.005497667 13 8 0.013469469 -0.006940253 -0.007393186 14 8 0.010743419 0.005054312 -0.005946958 15 6 0.000329861 -0.000853657 -0.007240331 16 1 -0.000299792 0.000175690 0.000488420 17 1 0.000075510 0.000294487 0.001162540 18 6 -0.018318546 -0.005165630 0.007693928 19 1 0.000376699 -0.000143065 0.000060675 20 1 0.001304332 -0.000137317 0.001148047 21 6 -0.023238813 0.006031728 0.009998609 22 1 -0.000354766 -0.001754439 -0.001035032 23 1 0.001498793 0.001379960 0.000996355 ------------------------------------------------------------------- Cartesian Forces: Max 0.065995018 RMS 0.018521102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031654503 RMS 0.007362130 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.51D-02 DEPred=-6.24D-02 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 5.0454D-01 1.3482D+00 Trust test= 8.83D-01 RLast= 4.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.01166 0.01574 0.02033 0.02166 Eigenvalues --- 0.02304 0.02598 0.03336 0.03681 0.03744 Eigenvalues --- 0.03919 0.03979 0.04322 0.04802 0.04979 Eigenvalues --- 0.05228 0.06219 0.06369 0.06642 0.07267 Eigenvalues --- 0.07424 0.07965 0.08147 0.08326 0.08445 Eigenvalues --- 0.10025 0.10112 0.10748 0.11290 0.11779 Eigenvalues --- 0.11823 0.12101 0.12557 0.14526 0.15497 Eigenvalues --- 0.15978 0.17630 0.19889 0.21251 0.24534 Eigenvalues --- 0.25331 0.28281 0.30850 0.32674 0.33186 Eigenvalues --- 0.33824 0.33837 0.33868 0.33881 0.34403 Eigenvalues --- 0.34936 0.34937 0.35153 0.35168 0.35781 Eigenvalues --- 0.35829 0.37483 0.39926 0.41678 0.42172 Eigenvalues --- 0.43572 0.44279 0.46913 RFO step: Lambda=-4.34991579D-02 EMin= 5.45283939D-03 Quartic linear search produced a step of 1.32215. Iteration 1 RMS(Cart)= 0.09466136 RMS(Int)= 0.01462785 Iteration 2 RMS(Cart)= 0.01492236 RMS(Int)= 0.00634302 Iteration 3 RMS(Cart)= 0.00032964 RMS(Int)= 0.00633539 Iteration 4 RMS(Cart)= 0.00000337 RMS(Int)= 0.00633539 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00633539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67877 0.03165 0.08693 0.00421 0.09137 2.77014 R2 2.60150 -0.02694 -0.08689 0.01433 -0.06930 2.53220 R3 2.05224 -0.00015 -0.00271 0.00324 0.00054 2.05277 R4 3.32261 0.00662 0.14554 -0.15702 -0.01523 3.30739 R5 2.05928 0.00068 0.00199 0.00075 0.00274 2.06202 R6 2.88935 0.00427 0.03584 -0.02878 0.00457 2.89392 R7 2.69382 0.03146 0.09832 -0.01031 0.09062 2.78444 R8 3.31531 0.00456 0.13589 -0.19532 -0.05861 3.25671 R9 2.05851 0.00044 0.00097 0.00097 0.00194 2.06045 R10 2.89342 0.00440 0.03865 -0.03184 0.01016 2.90358 R11 2.05249 0.00008 -0.00235 0.00399 0.00164 2.05414 R12 2.04841 0.00337 0.00644 0.00858 0.01502 2.06343 R13 2.73363 0.02597 0.07725 0.01157 0.08750 2.82113 R14 2.65146 0.00288 0.02556 -0.01968 0.00815 2.65960 R15 2.05197 0.00448 0.01111 0.00756 0.01866 2.07063 R16 2.67353 0.00163 0.02844 -0.03234 -0.00436 2.66917 R17 2.68535 0.00082 0.00147 -0.00967 -0.00973 2.67562 R18 2.67882 -0.00085 -0.00760 -0.00468 -0.01594 2.66287 R19 2.06750 0.00039 0.00126 0.00030 0.00156 2.06906 R20 2.08552 -0.00061 -0.00230 -0.00008 -0.00238 2.08314 R21 2.07461 0.00006 -0.00120 0.00216 0.00096 2.07557 R22 2.07603 -0.00086 -0.00034 -0.00439 -0.00473 2.07130 R23 2.92622 -0.00200 -0.02292 0.02092 -0.00070 2.92552 R24 2.07640 -0.00050 0.00015 -0.00308 -0.00293 2.07348 R25 2.07392 -0.00017 -0.00214 0.00228 0.00014 2.07406 A1 2.04840 -0.00259 -0.02721 -0.00461 -0.03619 2.01222 A2 2.11129 0.00088 0.01936 -0.01467 0.00730 2.11859 A3 2.09366 0.00152 0.00451 0.02016 0.02660 2.12026 A4 1.74057 0.00575 0.05587 0.02557 0.08603 1.82659 A5 2.06560 -0.00144 -0.01502 -0.00812 -0.03476 2.03084 A6 2.09109 -0.00416 -0.01997 -0.04775 -0.08784 2.00325 A7 1.73940 0.00137 0.00392 0.06216 0.06691 1.80632 A8 1.68411 0.00684 0.05353 0.04293 0.10246 1.78657 A9 2.01046 -0.00147 -0.01747 -0.00973 -0.03856 1.97190 A10 1.70961 0.01101 0.08499 0.04210 0.13492 1.84452 A11 2.05303 -0.00040 -0.00495 -0.01335 -0.02223 2.03080 A12 2.06936 -0.00678 -0.04140 -0.03648 -0.09996 1.96940 A13 1.86973 -0.00980 -0.06773 0.00797 -0.06035 1.80938 A14 1.67165 0.01119 0.08381 0.04090 0.13143 1.80308 A15 1.99785 -0.00042 -0.01159 -0.00511 -0.02074 1.97711 A16 2.03841 -0.00029 -0.00512 -0.01632 -0.02352 2.01490 A17 2.08845 0.00130 -0.00236 0.02896 0.02845 2.11690 A18 2.11669 -0.00094 0.00694 -0.00763 -0.00043 2.11626 A19 1.58270 0.00778 0.04882 0.12132 0.18174 1.76444 A20 1.84328 0.00429 0.02239 0.02560 0.04442 1.88770 A21 1.83808 0.00868 0.07013 0.01023 0.08139 1.91946 A22 2.20492 -0.00568 -0.03156 -0.07168 -0.12200 2.08292 A23 2.02284 0.00046 -0.01299 -0.02162 -0.06781 1.95503 A24 1.89267 -0.00682 -0.03018 -0.00570 -0.04285 1.84982 A25 2.01218 -0.01585 -0.11002 -0.00239 -0.10983 1.90235 A26 1.53263 0.02043 0.13402 0.12301 0.25729 1.78991 A27 1.82222 0.01169 0.09215 -0.01167 0.07807 1.90029 A28 2.18154 -0.00748 -0.03986 -0.06562 -0.10390 2.07764 A29 1.85719 -0.00066 -0.00324 0.00788 0.00800 1.86519 A30 2.01222 -0.00282 -0.03182 -0.02548 -0.08944 1.92279 A31 1.86506 0.00306 0.02351 0.00122 0.02962 1.89468 A32 1.88433 0.00001 0.00636 -0.00565 0.00000 1.88433 A33 1.87868 0.00518 0.00805 0.00728 0.01216 1.89083 A34 1.90990 -0.00153 -0.00316 -0.00413 -0.00746 1.90245 A35 1.91743 -0.00132 -0.00068 -0.00208 -0.00109 1.91634 A36 1.91195 -0.00060 -0.00019 0.00102 0.00036 1.91231 A37 1.91638 -0.00140 -0.00215 0.00168 0.00156 1.91793 A38 1.92881 -0.00021 -0.00162 -0.00351 -0.00522 1.92359 A39 1.90336 -0.00124 -0.00036 -0.00800 -0.00926 1.89409 A40 1.94053 0.00029 0.01388 -0.02142 -0.00664 1.93389 A41 1.93724 -0.00005 -0.01260 -0.00171 -0.01446 1.92277 A42 1.83682 0.00035 -0.00192 0.01120 0.00918 1.84600 A43 1.93412 -0.00023 -0.00336 -0.00019 -0.00274 1.93138 A44 1.90949 0.00089 0.00512 0.02047 0.02459 1.93409 A45 1.95523 -0.00229 -0.01843 -0.01204 -0.03723 1.91801 A46 1.89847 0.00125 0.01644 0.01097 0.02912 1.92758 A47 1.92732 0.00001 0.00612 -0.02973 -0.02157 1.90575 A48 1.91173 0.00184 0.00806 0.01546 0.02497 1.93670 A49 1.93121 -0.00040 -0.00723 0.00798 0.00234 1.93355 A50 1.83577 -0.00021 -0.00323 0.00929 0.00513 1.84090 D1 -1.14003 0.00204 0.01605 0.05403 0.07061 -1.06942 D2 -3.00083 -0.00263 -0.01807 -0.03265 -0.04957 -3.05039 D3 0.66329 0.01252 0.10922 0.10649 0.21114 0.87443 D4 1.74144 0.00144 0.00191 0.06089 0.06488 1.80632 D5 -0.11935 -0.00322 -0.03221 -0.02579 -0.05530 -0.17465 D6 -2.73842 0.01192 0.09508 0.11336 0.20541 -2.53301 D7 0.04261 0.00007 -0.00383 -0.01638 -0.01773 0.02488 D8 2.88945 0.00015 -0.00459 0.00023 -0.00135 2.88810 D9 -2.84161 0.00075 0.00793 -0.01779 -0.00898 -2.85059 D10 0.00523 0.00084 0.00716 -0.00118 0.00741 0.01264 D11 -3.04530 -0.00250 -0.00740 -0.03897 -0.04593 -3.09123 D12 1.00021 -0.00029 0.00473 -0.01296 -0.00992 0.99030 D13 -1.00081 0.00176 0.00066 -0.02198 -0.02156 -1.02236 D14 -0.93011 -0.00187 -0.00603 -0.02096 -0.02616 -0.95627 D15 3.11540 0.00034 0.00610 0.00505 0.00986 3.12526 D16 1.11438 0.00239 0.00203 -0.00397 -0.00178 1.11260 D17 1.11185 -0.00140 -0.01062 -0.00702 -0.01521 1.09664 D18 -1.12583 0.00081 0.00151 0.01899 0.02081 -1.10502 D19 -3.12685 0.00286 -0.00256 0.00997 0.00917 -3.11768 D20 -0.62564 -0.01168 -0.10041 -0.10034 -0.19463 -0.82027 D21 1.49023 -0.00998 -0.09082 -0.08121 -0.16814 1.32209 D22 -2.78676 -0.00952 -0.08216 -0.08012 -0.15765 -2.94441 D23 1.20940 -0.00173 -0.00584 -0.05627 -0.06209 1.14731 D24 -2.95791 -0.00004 0.00376 -0.03715 -0.03560 -2.99351 D25 -0.95172 0.00043 0.01241 -0.03606 -0.02510 -0.97682 D26 3.02274 0.00297 0.02243 0.03368 0.05554 3.07829 D27 -1.14457 0.00467 0.03203 0.05281 0.08203 -1.06253 D28 0.86162 0.00513 0.04069 0.05390 0.09253 0.95415 D29 1.00779 0.00611 0.04176 -0.00935 0.03103 1.03882 D30 -1.83396 0.00562 0.04424 -0.03278 0.00944 -1.82451 D31 2.99969 0.00126 0.01305 0.02177 0.03573 3.03542 D32 0.15794 0.00077 0.01554 -0.00167 0.01414 0.17208 D33 -0.75601 -0.01165 -0.09791 -0.07244 -0.16326 -0.91927 D34 2.68543 -0.01214 -0.09542 -0.09588 -0.18485 2.50058 D35 -0.97649 0.00070 0.01041 0.01014 0.01299 -0.96349 D36 3.07138 0.00276 0.00978 0.01634 0.03074 3.10212 D37 1.05430 -0.00070 0.01482 0.01089 0.01088 1.06518 D38 -3.10949 -0.00032 -0.00074 0.00301 0.00137 -3.10812 D39 0.93838 0.00174 -0.00137 0.00921 0.01911 0.95749 D40 -1.07870 -0.00172 0.00368 0.00376 -0.00075 -1.07945 D41 1.11723 -0.00165 -0.00579 -0.01010 -0.00849 1.10873 D42 -1.11809 0.00041 -0.00642 -0.00390 0.00925 -1.10884 D43 -3.13517 -0.00305 -0.00137 -0.00935 -0.01061 3.13741 D44 2.85637 0.01006 0.08251 0.06397 0.14109 2.99747 D45 -1.40914 0.00991 0.08782 0.06063 0.14301 -1.26613 D46 0.72075 0.01121 0.09531 0.07071 0.15971 0.88046 D47 1.07048 -0.00769 -0.05840 -0.00045 -0.05645 1.01403 D48 3.08816 -0.00783 -0.05309 -0.00379 -0.05454 3.03362 D49 -1.06514 -0.00653 -0.04560 0.00629 -0.03783 -1.10298 D50 -0.88068 -0.00237 -0.02278 -0.02972 -0.05095 -0.93163 D51 1.13700 -0.00251 -0.01747 -0.03306 -0.04904 1.08796 D52 -3.01631 -0.00122 -0.00999 -0.02298 -0.03233 -3.04864 D53 -0.00169 -0.00013 -0.00191 -0.00728 -0.00916 -0.01086 D54 1.85209 0.00964 0.06379 0.11783 0.17919 2.03128 D55 -2.01253 -0.00544 -0.05431 0.00323 -0.04934 -2.06186 D56 -1.79518 -0.01134 -0.07148 -0.15604 -0.21628 -2.01146 D57 0.05860 -0.00157 -0.00578 -0.03094 -0.02792 0.03068 D58 2.47717 -0.01665 -0.12389 -0.14554 -0.25645 2.22072 D59 1.96134 0.00883 0.07586 0.01410 0.08559 2.04693 D60 -2.46806 0.01860 0.14156 0.13921 0.27395 -2.19411 D61 -0.04950 0.00352 0.02345 0.02461 0.04542 -0.00407 D62 2.17670 0.00170 0.02145 0.00419 0.02223 2.19892 D63 -2.38848 0.01553 0.11060 0.14344 0.25170 -2.13678 D64 0.21020 -0.00436 -0.02476 -0.02740 -0.04779 0.16241 D65 -2.26775 0.01140 0.06927 -0.00719 0.05938 -2.20837 D66 -0.13194 -0.00121 -0.01129 -0.01205 -0.02407 -0.15601 D67 2.36677 -0.01693 -0.12095 -0.13472 -0.24211 2.12466 D68 -0.29228 0.00178 0.01204 0.01802 0.02712 -0.26515 D69 -2.36881 0.00036 0.00936 0.01488 0.02386 -2.34495 D70 1.79382 0.00243 0.01384 0.02320 0.03569 1.82951 D71 0.26391 -0.00043 -0.00206 -0.00360 -0.00349 0.26042 D72 2.33913 0.00040 -0.00129 -0.00375 -0.00515 2.33398 D73 -1.82286 -0.00113 -0.00480 -0.00638 -0.01039 -1.83325 D74 -0.04714 -0.00084 -0.00677 0.01668 0.00828 -0.03886 D75 -2.15535 -0.00219 -0.02107 0.00016 -0.02049 -2.17584 D76 2.11181 -0.00279 -0.01777 -0.02475 -0.04321 2.06860 D77 -2.16480 0.00092 0.00468 0.02810 0.03133 -2.13347 D78 2.01017 -0.00042 -0.00962 0.01159 0.00256 2.01274 D79 -0.00585 -0.00102 -0.00632 -0.01332 -0.02016 -0.02602 D80 2.10073 0.00009 0.00590 0.00253 0.00688 2.10761 D81 -0.00748 -0.00125 -0.00840 -0.01398 -0.02188 -0.02936 D82 -2.02351 -0.00185 -0.00511 -0.03889 -0.04461 -2.06811 Item Value Threshold Converged? Maximum Force 0.031655 0.000450 NO RMS Force 0.007362 0.000300 NO Maximum Displacement 0.542945 0.001800 NO RMS Displacement 0.105593 0.001200 NO Predicted change in Energy=-3.538298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803536 0.616575 1.420303 2 6 0 -0.881232 1.259553 0.105241 3 6 0 -0.768156 -1.337163 0.062026 4 6 0 -0.762173 -0.722635 1.401211 5 1 0 -0.538405 1.179690 2.310590 6 1 0 -0.472531 -1.291110 2.281279 7 6 0 0.585395 0.769590 -0.714588 8 1 0 0.493783 1.317597 -1.654578 9 6 0 0.628534 -0.722466 -0.738862 10 1 0 0.596581 -1.239865 -1.704214 11 1 0 -0.631566 -2.418282 0.024921 12 1 0 -0.826850 2.349322 0.094816 13 8 0 1.709946 1.177883 0.026668 14 8 0 1.778040 -1.111065 -0.015892 15 6 0 2.530811 0.047932 0.259274 16 1 0 2.841240 0.042871 1.309232 17 1 0 3.414255 0.086368 -0.398927 18 6 0 -1.926834 -0.840945 -0.816665 19 1 0 -1.780840 -1.223980 -1.835652 20 1 0 -2.880915 -1.258756 -0.475253 21 6 0 -1.972294 0.706505 -0.816117 22 1 0 -2.959001 1.070158 -0.502918 23 1 0 -1.822919 1.100886 -1.829409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465895 0.000000 3 C 2.379760 2.599537 0.000000 4 C 1.339984 2.371241 1.473464 0.000000 5 H 1.086280 2.233266 3.382806 2.120350 0.000000 6 H 2.118987 3.377582 2.239330 1.087003 2.471852 7 C 2.551530 1.750194 2.621763 2.918781 3.253124 8 H 3.410185 2.234054 3.403964 3.883016 4.099633 9 C 2.916479 2.630647 1.723374 2.552250 3.778770 10 H 3.894778 3.421278 2.234184 3.428907 4.822975 11 H 3.344700 3.687174 1.090345 2.187796 4.263609 12 H 2.181714 1.091175 3.687099 3.338828 2.522082 13 O 2.928289 2.593655 3.530963 3.407742 3.204900 14 O 3.422269 3.564580 2.557402 2.934577 4.003248 15 C 3.576200 3.624057 3.583375 3.569529 3.861199 16 H 3.691323 4.097159 4.060513 3.684976 3.703657 17 H 4.623903 4.481267 4.442013 4.619257 4.915319 18 C 2.896582 2.520969 1.536511 2.507869 3.973717 19 H 3.865748 3.277849 2.153955 3.430205 4.951020 20 H 3.380162 3.267657 2.181413 2.880557 4.381129 21 C 2.525007 1.531398 2.529361 2.902306 3.472210 22 H 2.924132 2.173213 3.303658 3.415533 3.713100 23 H 3.440106 2.157503 3.261003 3.858409 4.335410 6 7 8 9 10 6 H 0.000000 7 C 3.786940 0.000000 8 H 4.819760 1.091918 0.000000 9 C 3.264499 1.492877 2.240212 0.000000 10 H 4.126715 2.239954 2.560008 1.095731 0.000000 11 H 2.527243 3.491475 4.247814 2.246555 2.426297 12 H 4.261327 2.268287 2.422582 3.499864 4.259686 13 O 3.992793 1.407401 2.079702 2.316639 3.175065 14 O 3.220944 2.333976 3.198907 1.412465 2.064671 15 C 3.860259 2.292126 3.069912 2.282202 3.042195 16 H 3.702089 3.116538 3.989944 3.110707 3.970487 17 H 4.918135 2.927265 3.409067 2.920617 3.376678 18 C 3.451797 2.985890 3.349745 2.559297 2.704534 19 H 4.320335 3.290923 3.415598 2.694355 2.381104 20 H 3.660577 4.023279 4.406471 3.559962 3.688316 21 C 3.979148 2.560481 2.675441 2.968541 3.343081 22 H 4.416998 3.563410 3.648187 4.017410 4.406981 23 H 4.943981 2.674427 2.333374 3.243999 3.368793 11 12 13 14 15 11 H 0.000000 12 H 4.772114 0.000000 13 O 4.291280 2.795040 0.000000 14 O 2.741657 4.332665 2.290356 0.000000 15 C 4.017183 4.073982 1.415879 1.409132 0.000000 16 H 4.446022 4.499935 2.052571 2.053757 1.094899 17 H 4.777194 4.832361 2.068141 2.063434 1.102352 18 C 2.207709 3.495507 4.244178 3.800039 4.671011 19 H 2.491771 4.171965 4.628474 3.998738 4.959517 20 H 2.579582 4.190750 5.221602 4.683875 5.615490 21 C 3.502741 2.200157 3.806754 4.243693 4.676338 22 H 4.226675 2.557268 4.700121 5.237794 5.635949 23 H 4.152398 2.500677 3.991502 4.598747 4.942294 16 17 18 19 20 16 H 0.000000 17 H 1.802234 0.000000 18 C 5.294819 5.437062 0.000000 19 H 5.732263 5.547089 1.098346 0.000000 20 H 6.133651 6.437728 1.096083 1.749874 0.000000 21 C 5.303549 5.438155 1.548118 2.191547 2.191810 22 H 6.162955 6.449577 2.194566 2.902983 2.330386 23 H 5.720564 5.522999 2.192523 2.325256 2.919076 21 22 23 21 C 0.000000 22 H 1.097237 0.000000 23 H 1.097547 1.746770 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 -0.702062 0.679425 1.487890 2 6 0 -0.874422 1.298560 0.170388 3 6 0 -0.828874 -1.300575 0.173821 4 6 0 -0.695192 -0.660526 1.494261 5 1 0 -0.349264 1.252593 2.340543 6 1 0 -0.346489 -1.219188 2.359062 7 6 0 0.505592 0.754574 -0.758491 8 1 0 0.348614 1.286435 -1.699112 9 6 0 0.510061 -0.738290 -0.754138 10 1 0 0.384343 -1.273323 -1.702063 11 1 0 -0.722351 -2.385413 0.148722 12 1 0 -0.794497 2.386126 0.131976 13 8 0 1.698177 1.147626 -0.122859 14 8 0 1.706493 -1.142714 -0.121643 15 6 0 2.507848 0.001319 0.064563 16 1 0 2.905324 0.008527 1.084742 17 1 0 3.333438 0.003844 -0.665899 18 6 0 -2.044919 -0.791372 -0.615364 19 1 0 -1.994605 -1.197809 -1.634502 20 1 0 -2.976805 -1.177374 -0.186427 21 6 0 -2.052343 0.756457 -0.644355 22 1 0 -3.000009 1.151808 -0.257631 23 1 0 -1.979184 1.127046 -1.674850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0520181 1.1144438 1.0192031 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 669.0665960028 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= 9.46D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo Product\EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998633 0.037083 0.031653 -0.018857 Ang= 5.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.559029527 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.003128387 0.001812629 0.008515494 2 6 0.039790316 -0.003093504 -0.029227416 3 6 0.030582294 0.011869487 -0.025502438 4 6 0.008136366 -0.004929809 0.008341133 5 1 -0.005975095 0.001954004 0.001051014 6 1 -0.004754256 -0.002077094 0.000381709 7 6 -0.038044395 0.025292452 0.021944886 8 1 0.007021522 -0.004893527 -0.006481216 9 6 -0.035507440 -0.034287360 0.016733766 10 1 0.003499968 0.006970757 -0.004369551 11 1 -0.004142549 -0.001793519 0.003615869 12 1 -0.003532397 0.000978435 0.003557544 13 8 0.002774629 0.000137258 0.000931826 14 8 0.000826214 0.002810837 0.000918704 15 6 0.002042874 0.002241487 -0.001633810 16 1 0.000704202 -0.000183216 0.000551128 17 1 0.000768380 0.000326892 0.000206184 18 6 -0.003269111 -0.005179638 -0.003376437 19 1 -0.000726096 0.000412255 -0.000337809 20 1 0.001086662 0.000044620 0.002031947 21 6 -0.005927500 0.002441485 0.000788500 22 1 0.000900415 -0.000962038 0.001577209 23 1 0.000616611 0.000107107 -0.000218238 ------------------------------------------------------------------- Cartesian Forces: Max 0.039790316 RMS 0.012134306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033020714 RMS 0.004364130 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.81D-02 DEPred=-3.54D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 8.4853D-01 3.0417D+00 Trust test= 1.36D+00 RLast= 1.01D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.01165 0.01561 0.02135 0.02164 Eigenvalues --- 0.02222 0.02676 0.03312 0.03446 0.03808 Eigenvalues --- 0.03978 0.04296 0.04911 0.04990 0.05022 Eigenvalues --- 0.05223 0.05880 0.05951 0.06616 0.06855 Eigenvalues --- 0.07312 0.07804 0.07989 0.08026 0.08157 Eigenvalues --- 0.09232 0.09705 0.10030 0.10591 0.10925 Eigenvalues --- 0.11869 0.12142 0.12213 0.14557 0.15511 Eigenvalues --- 0.16370 0.17755 0.19585 0.21290 0.24565 Eigenvalues --- 0.27898 0.28250 0.30481 0.33140 0.33266 Eigenvalues --- 0.33824 0.33844 0.33869 0.33911 0.34405 Eigenvalues --- 0.34936 0.34941 0.35153 0.35175 0.35774 Eigenvalues --- 0.35843 0.38453 0.40009 0.41237 0.41589 Eigenvalues --- 0.43617 0.45432 0.47034 RFO step: Lambda=-1.83240735D-02 EMin= 5.65624340D-03 Quartic linear search produced a step of 0.29180. Iteration 1 RMS(Cart)= 0.04294314 RMS(Int)= 0.00376415 Iteration 2 RMS(Cart)= 0.00269872 RMS(Int)= 0.00285609 Iteration 3 RMS(Cart)= 0.00001047 RMS(Int)= 0.00285608 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00285608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77014 0.00977 0.02666 0.02974 0.05686 2.82699 R2 2.53220 0.00647 -0.02022 0.01606 -0.00195 2.53025 R3 2.05277 0.00041 0.00016 0.00074 0.00089 2.05366 R4 3.30739 -0.03302 -0.00444 -0.16599 -0.17249 3.13490 R5 2.06202 0.00077 0.00080 0.00252 0.00332 2.06534 R6 2.89392 0.00328 0.00133 0.01837 0.01895 2.91288 R7 2.78444 0.00758 0.02644 0.02514 0.05294 2.83739 R8 3.25671 -0.03098 -0.01710 -0.14737 -0.16447 3.09224 R9 2.06045 0.00114 0.00057 0.00365 0.00421 2.06467 R10 2.90358 0.00159 0.00296 0.01203 0.01641 2.92000 R11 2.05414 0.00013 0.00048 -0.00029 0.00018 2.05432 R12 2.06343 0.00253 0.00438 0.00721 0.01159 2.07502 R13 2.82113 0.01396 0.02553 0.04066 0.06446 2.88558 R14 2.65960 0.00265 0.00238 0.01109 0.01420 2.67381 R15 2.07063 0.00046 0.00545 0.00093 0.00637 2.07700 R16 2.66917 0.00195 -0.00127 0.01311 0.01191 2.68108 R17 2.67562 0.00058 -0.00284 -0.00169 -0.00548 2.67014 R18 2.66287 0.00387 -0.00465 0.00730 0.00118 2.66406 R19 2.06906 0.00073 0.00045 0.00246 0.00292 2.07198 R20 2.08314 0.00050 -0.00069 0.00162 0.00093 2.08407 R21 2.07557 0.00008 0.00028 -0.00013 0.00015 2.07572 R22 2.07130 -0.00033 -0.00138 -0.00049 -0.00187 2.06943 R23 2.92552 0.00285 -0.00020 0.00547 0.00630 2.93182 R24 2.07348 -0.00068 -0.00085 -0.00184 -0.00269 2.07078 R25 2.07406 0.00033 0.00004 0.00065 0.00069 2.07476 A1 2.01222 -0.00152 -0.01056 -0.00832 -0.02064 1.99158 A2 2.11859 -0.00020 0.00213 0.00714 0.00974 2.12833 A3 2.12026 0.00210 0.00776 0.01377 0.02194 2.14220 A4 1.82659 0.00065 0.02510 0.01211 0.04008 1.86667 A5 2.03084 -0.00118 -0.01014 -0.01729 -0.03435 1.99649 A6 2.00325 -0.00168 -0.02563 -0.02255 -0.05708 1.94617 A7 1.80632 0.00291 0.01953 0.03544 0.05533 1.86165 A8 1.78657 0.00033 0.02990 0.01786 0.05091 1.83748 A9 1.97190 -0.00006 -0.01125 -0.00909 -0.02761 1.94428 A10 1.84452 -0.00058 0.03937 0.00104 0.04367 1.88819 A11 2.03080 -0.00233 -0.00649 -0.02291 -0.03256 1.99825 A12 1.96940 0.00111 -0.02917 -0.00518 -0.04337 1.92603 A13 1.80938 0.00378 -0.01761 0.03932 0.02173 1.83111 A14 1.80308 -0.00021 0.03835 0.01675 0.05776 1.86084 A15 1.97711 -0.00115 -0.00605 -0.01663 -0.02634 1.95077 A16 2.01490 -0.00172 -0.00686 -0.00967 -0.01784 1.99706 A17 2.11690 0.00195 0.00830 0.01617 0.02446 2.14136 A18 2.11626 0.00035 -0.00013 0.00978 0.00894 2.12520 A19 1.76444 0.00428 0.05303 0.04473 0.10381 1.86825 A20 1.88770 0.00093 0.01296 0.00838 0.01882 1.90652 A21 1.91946 -0.00002 0.02375 0.00863 0.03239 1.95185 A22 2.08292 -0.00453 -0.03560 -0.04888 -0.09197 1.99095 A23 1.95503 -0.00027 -0.01979 -0.01218 -0.04720 1.90782 A24 1.84982 0.00002 -0.01250 0.00480 -0.00958 1.84024 A25 1.90235 0.00299 -0.03205 0.00869 -0.02281 1.87954 A26 1.78991 0.00277 0.07508 0.03901 0.11438 1.90429 A27 1.90029 0.00118 0.02278 0.02422 0.04563 1.94591 A28 2.07764 -0.00458 -0.03032 -0.04924 -0.07998 1.99766 A29 1.86519 -0.00375 0.00233 -0.02354 -0.02045 1.84475 A30 1.92279 0.00218 -0.02610 0.00947 -0.03074 1.89204 A31 1.89468 0.00044 0.00864 0.00343 0.01362 1.90830 A32 1.88433 0.00232 0.00000 0.01857 0.01885 1.90318 A33 1.89083 0.00137 0.00355 -0.00312 -0.00126 1.88958 A34 1.90245 0.00039 -0.00218 0.00362 0.00123 1.90368 A35 1.91634 -0.00089 -0.00032 0.00031 0.00103 1.91737 A36 1.91231 0.00009 0.00011 0.00026 0.00003 1.91234 A37 1.91793 -0.00038 0.00045 0.00384 0.00546 1.92339 A38 1.92359 -0.00054 -0.00152 -0.00487 -0.00642 1.91717 A39 1.89409 0.00160 -0.00270 0.01877 0.01605 1.91014 A40 1.93389 -0.00145 -0.00194 -0.01180 -0.01348 1.92040 A41 1.92277 -0.00096 -0.00422 -0.01117 -0.01579 1.90698 A42 1.84600 0.00024 0.00268 0.00498 0.00761 1.85361 A43 1.93138 -0.00093 -0.00080 0.00045 0.00037 1.93174 A44 1.93409 0.00155 0.00718 -0.00013 0.00629 1.94038 A45 1.91801 0.00142 -0.01086 0.00319 -0.01052 1.90749 A46 1.92758 -0.00095 0.00850 -0.00882 0.00057 1.92815 A47 1.90575 -0.00050 -0.00629 0.00641 0.00086 1.90661 A48 1.93670 0.00015 0.00729 -0.00536 0.00209 1.93879 A49 1.93355 -0.00108 0.00068 -0.00314 -0.00127 1.93228 A50 1.84090 0.00089 0.00150 0.00790 0.00897 1.84987 D1 -1.06942 0.00172 0.02060 0.02034 0.04056 -1.02885 D2 -3.05039 -0.00167 -0.01446 -0.02227 -0.03559 -3.08599 D3 0.87443 0.00173 0.06161 0.03851 0.09682 0.97125 D4 1.80632 0.00355 0.01893 0.07332 0.09280 1.89912 D5 -0.17465 0.00015 -0.01613 0.03071 0.01664 -0.15801 D6 -2.53301 0.00356 0.05994 0.09149 0.14906 -2.38395 D7 0.02488 -0.00142 -0.00517 -0.01907 -0.02341 0.00147 D8 2.88810 0.00081 -0.00039 0.04526 0.04681 2.93491 D9 -2.85059 -0.00286 -0.00262 -0.07099 -0.07400 -2.92459 D10 0.01264 -0.00063 0.00216 -0.00667 -0.00379 0.00885 D11 -3.09123 -0.00199 -0.01340 -0.02898 -0.04281 -3.13404 D12 0.99030 0.00046 -0.00289 -0.00100 -0.00492 0.98538 D13 -1.02236 -0.00008 -0.00629 -0.01600 -0.02257 -1.04494 D14 -0.95627 -0.00168 -0.00763 -0.02667 -0.03430 -0.99057 D15 3.12526 0.00077 0.00288 0.00131 0.00360 3.12885 D16 1.11260 0.00023 -0.00052 -0.01369 -0.01406 1.09854 D17 1.09664 -0.00053 -0.00444 -0.01650 -0.01963 1.07701 D18 -1.10502 0.00192 0.00607 0.01147 0.01827 -1.08676 D19 -3.11768 0.00138 0.00267 -0.00353 0.00061 -3.11707 D20 -0.82027 -0.00253 -0.05679 -0.03315 -0.08608 -0.90635 D21 1.32209 -0.00202 -0.04906 -0.04366 -0.09013 1.23196 D22 -2.94441 -0.00178 -0.04600 -0.03538 -0.07846 -3.02287 D23 1.14731 -0.00229 -0.01812 -0.01797 -0.03556 1.11176 D24 -2.99351 -0.00178 -0.01039 -0.02848 -0.03962 -3.03312 D25 -0.97682 -0.00153 -0.00732 -0.02020 -0.02794 -1.00476 D26 3.07829 0.00123 0.01621 0.02897 0.04472 3.12301 D27 -1.06253 0.00174 0.02394 0.01846 0.04066 -1.02187 D28 0.95415 0.00198 0.02700 0.02673 0.05234 1.00649 D29 1.03882 -0.00132 0.00906 0.00058 0.01017 1.04900 D30 -1.82451 -0.00383 0.00276 -0.06484 -0.06207 -1.88659 D31 3.03542 0.00173 0.01043 0.03769 0.04817 3.08359 D32 0.17208 -0.00078 0.00413 -0.02772 -0.02408 0.14800 D33 -0.91927 -0.00127 -0.04764 -0.01740 -0.06141 -0.98067 D34 2.50058 -0.00378 -0.05394 -0.08281 -0.13365 2.36693 D35 -0.96349 -0.00120 0.00379 -0.00567 -0.00371 -0.96720 D36 3.10212 0.00097 0.00897 0.02470 0.03608 3.13820 D37 1.06518 -0.00338 0.00317 -0.01558 -0.01624 1.04894 D38 -3.10812 -0.00013 0.00040 0.00065 0.00080 -3.10732 D39 0.95749 0.00204 0.00558 0.03102 0.04060 0.99809 D40 -1.07945 -0.00230 -0.00022 -0.00926 -0.01172 -1.09117 D41 1.10873 -0.00030 -0.00248 -0.00351 -0.00438 1.10435 D42 -1.10884 0.00187 0.00270 0.02686 0.03541 -1.07343 D43 3.13741 -0.00247 -0.00310 -0.01342 -0.01691 3.12050 D44 2.99747 0.00138 0.04117 0.02956 0.06836 3.06583 D45 -1.26613 0.00180 0.04173 0.03996 0.07928 -1.18685 D46 0.88046 0.00210 0.04660 0.02399 0.06762 0.94808 D47 1.01403 0.00169 -0.01647 0.02120 0.00514 1.01917 D48 3.03362 0.00210 -0.01591 0.03160 0.01606 3.04968 D49 -1.10298 0.00241 -0.01104 0.01563 0.00440 -1.09857 D50 -0.93163 -0.00213 -0.01487 -0.02699 -0.04073 -0.97236 D51 1.08796 -0.00171 -0.01431 -0.01659 -0.02981 1.05815 D52 -3.04864 -0.00141 -0.00943 -0.03256 -0.04147 -3.09011 D53 -0.01086 -0.00004 -0.00267 0.00077 -0.00205 -0.01291 D54 2.03128 0.00294 0.05229 0.02646 0.07641 2.10769 D55 -2.06186 -0.00095 -0.01440 -0.01946 -0.03289 -2.09475 D56 -2.01146 -0.00353 -0.06311 -0.03373 -0.09110 -2.10255 D57 0.03068 -0.00055 -0.00815 -0.00805 -0.01263 0.01805 D58 2.22072 -0.00443 -0.07483 -0.05396 -0.12193 2.09879 D59 2.04693 0.00041 0.02498 0.01750 0.04033 2.08726 D60 -2.19411 0.00339 0.07994 0.04319 0.11879 -2.07532 D61 -0.00407 -0.00049 0.01325 -0.00273 0.00949 0.00542 D62 2.19892 0.00067 0.00649 0.01893 0.02372 2.22264 D63 -2.13678 0.00569 0.07344 0.07139 0.14193 -1.99485 D64 0.16241 -0.00043 -0.01394 0.00208 -0.00989 0.15252 D65 -2.20837 -0.00076 0.01733 -0.00787 0.00944 -2.19893 D66 -0.15601 0.00134 -0.00702 0.00217 -0.00550 -0.16151 D67 2.12466 -0.00578 -0.07065 -0.07178 -0.13689 1.98777 D68 -0.26515 0.00111 0.00791 0.00036 0.00653 -0.25863 D69 -2.34495 -0.00001 0.00696 -0.00021 0.00652 -2.33843 D70 1.82951 0.00096 0.01041 0.00332 0.01301 1.84252 D71 0.26042 -0.00105 -0.00102 0.00051 0.00096 0.26138 D72 2.33398 0.00028 -0.00150 0.00319 0.00173 2.33571 D73 -1.83325 -0.00058 -0.00303 -0.00024 -0.00276 -1.83600 D74 -0.03886 0.00090 0.00242 0.00534 0.00747 -0.03139 D75 -2.17584 0.00103 -0.00598 0.01792 0.01251 -2.16333 D76 2.06860 0.00051 -0.01261 0.01342 0.00089 2.06948 D77 -2.13347 0.00013 0.00914 -0.01112 -0.00252 -2.13599 D78 2.01274 0.00025 0.00075 0.00146 0.00253 2.01526 D79 -0.02602 -0.00026 -0.00588 -0.00304 -0.00909 -0.03511 D80 2.10761 -0.00054 0.00201 -0.01746 -0.01610 2.09151 D81 -0.02936 -0.00042 -0.00638 -0.00488 -0.01106 -0.04042 D82 -2.06811 -0.00093 -0.01302 -0.00938 -0.02268 -2.09080 Item Value Threshold Converged? Maximum Force 0.033021 0.000450 NO RMS Force 0.004364 0.000300 NO Maximum Displacement 0.252929 0.001800 NO RMS Displacement 0.043715 0.001200 NO Predicted change in Energy=-1.361386D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827920 0.618324 1.425760 2 6 0 -0.828606 1.252198 0.070709 3 6 0 -0.722203 -1.316065 0.026944 4 6 0 -0.773565 -0.719345 1.403800 5 1 0 -0.672249 1.198073 2.331679 6 1 0 -0.577983 -1.313703 2.292774 7 6 0 0.565526 0.771283 -0.688975 8 1 0 0.570338 1.242091 -1.680960 9 6 0 0.619125 -0.754374 -0.723360 10 1 0 0.673630 -1.185144 -1.733061 11 1 0 -0.620289 -2.403713 0.008199 12 1 0 -0.817544 2.344996 0.083631 13 8 0 1.719225 1.172695 0.025053 14 8 0 1.797387 -1.113014 -0.019106 15 6 0 2.550064 0.050333 0.240740 16 1 0 2.883104 0.046561 1.285374 17 1 0 3.423799 0.096500 -0.430615 18 6 0 -1.929732 -0.839068 -0.810900 19 1 0 -1.836676 -1.220789 -1.836653 20 1 0 -2.855920 -1.263780 -0.409624 21 6 0 -1.975862 0.711689 -0.805448 22 1 0 -2.942247 1.076039 -0.439182 23 1 0 -1.870071 1.106880 -1.824293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495981 0.000000 3 C 2.389502 2.570838 0.000000 4 C 1.338953 2.380576 1.501481 0.000000 5 H 1.086753 2.267016 3.411039 2.132537 0.000000 6 H 2.132349 3.403562 2.270417 1.087101 2.513845 7 C 2.537163 1.658916 2.554957 2.897386 3.292201 8 H 3.463513 2.241761 3.336428 3.894746 4.200861 9 C 2.932057 2.598615 1.636341 2.542759 3.848761 10 H 3.935136 3.383923 2.250135 3.485863 4.900329 11 H 3.344443 3.662375 1.092574 2.192782 4.286504 12 H 2.186965 1.092930 3.662740 3.336910 2.527897 13 O 2.959266 2.549480 3.486330 3.419760 3.322697 14 O 3.460839 3.535269 2.528178 2.964697 4.119031 15 C 3.624592 3.590098 3.552532 3.604389 4.009069 16 H 3.757435 4.087268 4.054458 3.737895 3.880885 17 H 4.668570 4.435077 4.403866 4.652800 5.061753 18 C 2.888014 2.522520 1.545197 2.501190 3.950570 19 H 3.878564 3.281752 2.173504 3.447055 4.958001 20 H 3.320200 3.266629 2.178548 2.814448 4.282975 21 C 2.510931 1.541427 2.525138 2.893813 3.431842 22 H 2.856202 2.181399 3.296670 3.364992 3.584055 23 H 3.447841 2.167210 3.258119 3.867558 4.326106 6 7 8 9 10 6 H 0.000000 7 C 3.813871 0.000000 8 H 4.862231 1.098051 0.000000 9 C 3.292869 1.526986 2.214780 0.000000 10 H 4.217868 2.220227 2.429990 1.099103 0.000000 11 H 2.531639 3.460175 4.190792 2.188982 2.488197 12 H 4.280629 2.233019 2.501279 3.510178 4.240973 13 O 4.074543 1.414917 2.057970 2.341781 3.121480 14 O 3.320761 2.348783 3.132718 1.418766 2.050774 15 C 3.981974 2.307061 3.005418 2.303382 2.990534 16 H 3.852829 3.129607 3.946811 3.130832 3.938250 17 H 5.041804 2.948187 3.319334 2.945486 3.301879 18 C 3.418377 2.972273 3.367279 2.551765 2.783459 19 H 4.317998 3.325069 3.447279 2.736406 2.512695 20 H 3.534748 3.990716 4.431132 3.526168 3.770331 21 C 3.956673 2.544753 2.744263 2.981616 3.387956 22 H 4.331766 3.529836 3.729322 4.014292 4.456640 23 H 4.947621 2.708081 2.448350 3.297334 3.425217 11 12 13 14 15 11 H 0.000000 12 H 4.753403 0.000000 13 O 4.273675 2.795160 0.000000 14 O 2.740767 4.336617 2.287471 0.000000 15 C 4.015913 4.078106 1.412979 1.409758 0.000000 16 H 4.461925 4.519047 2.052121 2.055495 1.096444 17 H 4.774754 4.827957 2.066737 2.068207 1.102842 18 C 2.198563 3.489327 4.249811 3.820130 4.686742 19 H 2.506469 4.176235 4.673237 4.064665 5.017449 20 H 2.544027 4.173912 5.201664 4.672098 5.601297 21 C 3.493613 2.190856 3.815223 4.264420 4.692111 22 H 4.207175 2.529416 4.685529 5.237609 5.628486 23 H 4.152619 2.506175 4.038249 4.651545 4.991818 16 17 18 19 20 16 H 0.000000 17 H 1.799851 0.000000 18 C 5.323728 5.447953 0.000000 19 H 5.799098 5.602213 1.098426 0.000000 20 H 6.125879 6.425393 1.095093 1.754172 0.000000 21 C 5.331367 5.447503 1.551452 2.194818 2.198558 22 H 6.161869 6.440971 2.197953 2.906997 2.341598 23 H 5.778146 5.566710 2.194820 2.327941 2.931419 21 22 23 21 C 0.000000 22 H 1.095811 0.000000 23 H 1.097913 1.751869 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 -0.749992 0.704398 1.477986 2 6 0 -0.837357 1.288223 0.103404 3 6 0 -0.786253 -1.281687 0.149878 4 6 0 -0.724374 -0.634074 1.503102 5 1 0 -0.516590 1.313123 2.347474 6 1 0 -0.476092 -1.199898 2.397522 7 6 0 0.487273 0.748108 -0.736615 8 1 0 0.428751 1.182148 -1.743541 9 6 0 0.507434 -0.778615 -0.716668 10 1 0 0.478985 -1.247098 -1.710520 11 1 0 -0.707938 -2.371342 0.165223 12 1 0 -0.803348 2.380224 0.073859 13 8 0 1.698128 1.148811 -0.124032 14 8 0 1.726740 -1.138175 -0.086662 15 6 0 2.519760 0.016351 0.073360 16 1 0 2.928434 0.043102 1.090444 17 1 0 3.342613 0.017965 -0.660923 18 6 0 -2.042160 -0.808087 -0.615651 19 1 0 -2.032360 -1.229036 -1.630168 20 1 0 -2.944770 -1.196554 -0.132312 21 6 0 -2.056492 0.742484 -0.665931 22 1 0 -2.985844 1.141988 -0.244619 23 1 0 -2.017824 1.097686 -1.704078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0625997 1.1112310 1.0164295 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 669.0896032178 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= 9.39D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo Product\EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.008565 0.005294 -0.002003 Ang= 1.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.576460107 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0095 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 0.006879634 0.000151964 -0.000056825 2 6 0.027552977 -0.000892766 -0.015409003 3 6 0.022370712 -0.001937845 -0.013803532 4 6 0.008892921 -0.001939595 -0.000371277 5 1 -0.005069079 0.001277605 -0.000128405 6 1 -0.004356783 -0.001569793 -0.000523138 7 6 -0.023313175 0.013742432 0.009144249 8 1 -0.000382540 -0.001715141 -0.001287000 9 6 -0.022837512 -0.008786920 0.012165701 10 1 -0.003366783 0.002279424 -0.000188663 11 1 -0.004313427 -0.001522325 0.003880454 12 1 -0.001050799 0.000358053 0.002204838 13 8 -0.000493213 0.002174279 0.004426314 14 8 -0.001440061 -0.001481811 0.004123114 15 6 -0.001328175 0.001762907 -0.002084100 16 1 0.000270292 -0.000472559 0.000091378 17 1 0.000280336 -0.000259077 -0.000293553 18 6 0.000774036 -0.001440221 -0.003353689 19 1 0.000054640 0.000160439 0.000279599 20 1 0.001028518 0.000102130 0.001457350 21 6 -0.001719569 0.000194117 -0.001891522 22 1 0.001201488 -0.000099424 0.001617811 23 1 0.000365566 -0.000085875 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.027552977 RMS 0.007204329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030477501 RMS 0.003589010 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.74D-02 DEPred=-1.36D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.07D-01 DXNew= 1.4270D+00 1.8214D+00 Trust test= 1.28D+00 RLast= 6.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00574 0.01196 0.01539 0.01948 0.02145 Eigenvalues --- 0.02199 0.02695 0.03089 0.03440 0.03708 Eigenvalues --- 0.04008 0.04633 0.04875 0.05085 0.05206 Eigenvalues --- 0.05369 0.05589 0.05738 0.06876 0.06925 Eigenvalues --- 0.07217 0.07790 0.07865 0.07896 0.08490 Eigenvalues --- 0.08933 0.09288 0.09992 0.10502 0.10515 Eigenvalues --- 0.11877 0.11995 0.12230 0.14973 0.15697 Eigenvalues --- 0.16502 0.17544 0.19408 0.20325 0.22658 Eigenvalues --- 0.24762 0.28117 0.30420 0.32273 0.33186 Eigenvalues --- 0.33823 0.33830 0.33868 0.33875 0.34404 Eigenvalues --- 0.34932 0.34938 0.35153 0.35166 0.35814 Eigenvalues --- 0.35825 0.38097 0.40011 0.41118 0.41401 Eigenvalues --- 0.43634 0.45210 0.46953 RFO step: Lambda=-8.90996182D-03 EMin= 5.74337246D-03 Quartic linear search produced a step of 0.61402. Iteration 1 RMS(Cart)= 0.03014621 RMS(Int)= 0.00310756 Iteration 2 RMS(Cart)= 0.00426451 RMS(Int)= 0.00124687 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00124687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82699 0.00170 0.03491 0.00682 0.04202 2.86901 R2 2.53025 0.00445 -0.00120 -0.00392 -0.00424 2.52602 R3 2.05366 -0.00015 0.00055 -0.00186 -0.00131 2.05235 R4 3.13490 -0.03048 -0.10591 -0.12848 -0.23504 2.89986 R5 2.06534 0.00037 0.00204 0.00089 0.00293 2.06827 R6 2.91288 0.00144 0.01164 0.01073 0.02208 2.93496 R7 2.83739 -0.00118 0.03251 0.00131 0.03425 2.87163 R8 3.09224 -0.02638 -0.10099 -0.08927 -0.19012 2.90212 R9 2.06467 0.00105 0.00259 0.00324 0.00582 2.07049 R10 2.92000 -0.00064 0.01008 0.00379 0.01409 2.93409 R11 2.05432 -0.00035 0.00011 -0.00242 -0.00231 2.05202 R12 2.07502 0.00042 0.00712 -0.00120 0.00592 2.08093 R13 2.88558 0.00705 0.03958 0.02162 0.06099 2.94658 R14 2.67381 0.00077 0.00872 0.00548 0.01433 2.68813 R15 2.07700 -0.00089 0.00391 -0.00362 0.00029 2.07729 R16 2.68108 0.00023 0.00731 0.00571 0.01320 2.69428 R17 2.67014 0.00019 -0.00336 0.00078 -0.00307 2.66708 R18 2.66406 0.00176 0.00073 0.00106 0.00132 2.66538 R19 2.07198 0.00017 0.00179 0.00000 0.00180 2.07378 R20 2.08407 0.00039 0.00057 0.00083 0.00140 2.08547 R21 2.07572 -0.00031 0.00009 -0.00188 -0.00179 2.07393 R22 2.06943 -0.00038 -0.00115 -0.00089 -0.00204 2.06738 R23 2.93182 0.00224 0.00387 0.00318 0.00696 2.93878 R24 2.07078 -0.00055 -0.00165 -0.00131 -0.00297 2.06782 R25 2.07476 0.00001 0.00042 -0.00091 -0.00048 2.07427 A1 1.99158 0.00042 -0.01267 0.00625 -0.00718 1.98439 A2 2.12833 -0.00122 0.00598 -0.00217 0.00236 2.13069 A3 2.14220 0.00121 0.01347 0.00574 0.01778 2.15998 A4 1.86667 -0.00091 0.02461 -0.00224 0.02367 1.89034 A5 1.99649 -0.00021 -0.02109 -0.00757 -0.03305 1.96344 A6 1.94617 -0.00020 -0.03505 0.00049 -0.03758 1.90859 A7 1.86165 0.00197 0.03398 0.01404 0.04882 1.91048 A8 1.83748 -0.00107 0.03126 -0.00603 0.02622 1.86370 A9 1.94428 0.00039 -0.01696 0.00192 -0.01997 1.92431 A10 1.88819 -0.00312 0.02681 -0.02117 0.00672 1.89491 A11 1.99825 -0.00153 -0.01999 -0.01339 -0.03615 1.96210 A12 1.92603 0.00252 -0.02663 0.00752 -0.02188 1.90415 A13 1.83111 0.00583 0.01334 0.05146 0.06546 1.89657 A14 1.86084 -0.00308 0.03547 -0.01897 0.01718 1.87802 A15 1.95077 -0.00079 -0.01617 -0.00499 -0.02480 1.92597 A16 1.99706 -0.00062 -0.01096 0.00253 -0.00948 1.98757 A17 2.14136 0.00154 0.01502 0.00831 0.02154 2.16290 A18 2.12520 -0.00047 0.00549 -0.00232 0.00113 2.12633 A19 1.86825 0.00098 0.06374 -0.01042 0.05550 1.92376 A20 1.90652 0.00006 0.01156 -0.00251 0.00831 1.91483 A21 1.95185 -0.00241 0.01989 -0.01627 0.00329 1.95514 A22 1.99095 -0.00103 -0.05647 0.01016 -0.04857 1.94237 A23 1.90782 0.00130 -0.02898 0.01775 -0.01645 1.89137 A24 1.84024 0.00095 -0.00588 0.00092 -0.00529 1.83496 A25 1.87954 0.00507 -0.01400 0.02631 0.01271 1.89225 A26 1.90429 -0.00169 0.07023 -0.02287 0.04756 1.95185 A27 1.94591 -0.00274 0.02802 -0.01593 0.01150 1.95741 A28 1.99766 -0.00221 -0.04911 -0.00541 -0.05520 1.94245 A29 1.84475 -0.00152 -0.01256 -0.00188 -0.01456 1.83019 A30 1.89204 0.00294 -0.01888 0.01959 -0.00553 1.88652 A31 1.90830 -0.00185 0.00837 -0.01011 -0.00142 1.90688 A32 1.90318 -0.00031 0.01157 -0.00775 0.00422 1.90740 A33 1.88958 0.00273 -0.00077 0.01318 0.01173 1.90131 A34 1.90368 -0.00021 0.00076 -0.00077 -0.00011 1.90357 A35 1.91737 -0.00048 0.00063 0.00326 0.00430 1.92167 A36 1.91234 -0.00114 0.00002 -0.01038 -0.01047 1.90187 A37 1.92339 -0.00084 0.00335 -0.00455 -0.00084 1.92255 A38 1.91717 -0.00003 -0.00394 -0.00057 -0.00456 1.91261 A39 1.91014 0.00099 0.00985 0.00115 0.01128 1.92142 A40 1.92040 -0.00158 -0.00828 -0.00819 -0.01642 1.90399 A41 1.90698 -0.00022 -0.00970 0.00175 -0.00854 1.89844 A42 1.85361 0.00038 0.00467 0.00435 0.00900 1.86261 A43 1.93174 -0.00027 0.00022 0.00266 0.00310 1.93484 A44 1.94038 0.00071 0.00386 -0.00175 0.00193 1.94230 A45 1.90749 0.00082 -0.00646 0.00347 -0.00407 1.90341 A46 1.92815 -0.00085 0.00035 -0.01165 -0.01092 1.91723 A47 1.90661 -0.00056 0.00053 0.00248 0.00327 1.90988 A48 1.93879 -0.00017 0.00128 -0.00052 0.00087 1.93965 A49 1.93228 0.00005 -0.00078 0.00081 0.00046 1.93274 A50 1.84987 0.00067 0.00551 0.00533 0.01068 1.86055 D1 -1.02885 0.00079 0.02491 -0.00337 0.02172 -1.00713 D2 -3.08599 -0.00093 -0.02186 -0.01490 -0.03516 -3.12114 D3 0.97125 -0.00111 0.05945 -0.01159 0.04642 1.01768 D4 1.89912 0.00295 0.05698 0.04652 0.10355 2.00267 D5 -0.15801 0.00123 0.01022 0.03499 0.04667 -0.11134 D6 -2.38395 0.00105 0.09152 0.03830 0.12824 -2.25571 D7 0.00147 -0.00110 -0.01437 0.00042 -0.01375 -0.01228 D8 2.93491 0.00114 0.02874 0.04479 0.07485 3.00977 D9 -2.92459 -0.00294 -0.04544 -0.04882 -0.09494 -3.01954 D10 0.00885 -0.00070 -0.00233 -0.00445 -0.00634 0.00251 D11 -3.13404 -0.00118 -0.02629 -0.00389 -0.03045 3.11869 D12 0.98538 -0.00058 -0.00302 -0.00822 -0.01150 0.97388 D13 -1.04494 -0.00037 -0.01386 0.00176 -0.01213 -1.05707 D14 -0.99057 -0.00084 -0.02106 -0.00628 -0.02748 -1.01804 D15 3.12885 -0.00024 0.00221 -0.01061 -0.00852 3.12033 D16 1.09854 -0.00003 -0.00863 -0.00063 -0.00916 1.08938 D17 1.07701 0.00002 -0.01205 -0.00038 -0.01207 1.06494 D18 -1.08676 0.00062 0.01122 -0.00471 0.00688 -1.07987 D19 -3.11707 0.00083 0.00038 0.00527 0.00625 -3.11082 D20 -0.90635 0.00085 -0.05285 0.00862 -0.04278 -0.94913 D21 1.23196 0.00063 -0.05534 0.00268 -0.05139 1.18057 D22 -3.02287 0.00062 -0.04817 0.00392 -0.04284 -3.06570 D23 1.11176 -0.00093 -0.02183 0.00278 -0.01918 1.09257 D24 -3.03312 -0.00115 -0.02432 -0.00316 -0.02779 -3.06091 D25 -1.00476 -0.00116 -0.01716 -0.00191 -0.01924 -1.02400 D26 3.12301 0.00098 0.02746 0.01689 0.04357 -3.11661 D27 -1.02187 0.00077 0.02497 0.01095 0.03496 -0.98692 D28 1.00649 0.00076 0.03214 0.01219 0.04351 1.05000 D29 1.04900 -0.00272 0.00625 -0.02242 -0.01593 1.03306 D30 -1.88659 -0.00521 -0.03811 -0.06773 -0.10520 -1.99179 D31 3.08359 0.00156 0.02958 0.01966 0.04830 3.13189 D32 0.14800 -0.00093 -0.01479 -0.02566 -0.04097 0.10704 D33 -0.98067 0.00138 -0.03770 0.00840 -0.02824 -1.00891 D34 2.36693 -0.00110 -0.08207 -0.03691 -0.11751 2.24942 D35 -0.96720 -0.00013 -0.00228 0.00288 0.00061 -0.96659 D36 3.13820 0.00039 0.02216 0.00700 0.03030 -3.11468 D37 1.04894 -0.00046 -0.00997 0.00748 -0.00306 1.04588 D38 -3.10732 0.00004 0.00049 0.00095 0.00167 -3.10565 D39 0.99809 0.00056 0.02493 0.00507 0.03136 1.02945 D40 -1.09117 -0.00029 -0.00720 0.00555 -0.00201 -1.09318 D41 1.10435 -0.00045 -0.00269 -0.00950 -0.01230 1.09205 D42 -1.07343 0.00007 0.02174 -0.00538 0.01740 -1.05603 D43 3.12050 -0.00078 -0.01038 -0.00490 -0.01597 3.10453 D44 3.06583 -0.00086 0.04197 -0.00722 0.03392 3.09975 D45 -1.18685 -0.00073 0.04868 -0.00599 0.04181 -1.14505 D46 0.94808 -0.00100 0.04152 -0.01230 0.02847 0.97655 D47 1.01917 0.00329 0.00316 0.02484 0.02791 1.04708 D48 3.04968 0.00341 0.00986 0.02606 0.03579 3.08548 D49 -1.09857 0.00314 0.00270 0.01975 0.02246 -1.07612 D50 -0.97236 -0.00150 -0.02501 -0.02303 -0.04721 -1.01957 D51 1.05815 -0.00137 -0.01830 -0.02180 -0.03932 1.01882 D52 -3.09011 -0.00164 -0.02546 -0.02811 -0.05266 3.14042 D53 -0.01291 0.00004 -0.00126 0.00639 0.00516 -0.00776 D54 2.10769 0.00014 0.04692 -0.00718 0.03830 2.14599 D55 -2.09475 0.00148 -0.02020 0.01272 -0.00686 -2.10162 D56 -2.10255 -0.00058 -0.05594 0.01482 -0.03897 -2.14152 D57 0.01805 -0.00048 -0.00776 0.00125 -0.00583 0.01223 D58 2.09879 0.00086 -0.07487 0.02115 -0.05099 2.04780 D59 2.08726 -0.00224 0.02476 -0.01362 0.01040 2.09766 D60 -2.07532 -0.00214 0.07294 -0.02720 0.04354 -2.03178 D61 0.00542 -0.00080 0.00583 -0.00730 -0.00162 0.00379 D62 2.22264 -0.00016 0.01457 0.00526 0.01923 2.24187 D63 -1.99485 0.00041 0.08715 -0.00622 0.07962 -1.91523 D64 0.15252 0.00047 -0.00607 0.01639 0.01070 0.16322 D65 -2.19893 -0.00289 0.00580 -0.02653 -0.02057 -2.21949 D66 -0.16151 0.00086 -0.00338 -0.00446 -0.00811 -0.16961 D67 1.98777 -0.00103 -0.08405 -0.00117 -0.08371 1.90406 D68 -0.25863 -0.00033 0.00401 -0.02233 -0.01895 -0.27757 D69 -2.33843 -0.00043 0.00400 -0.01705 -0.01309 -2.35152 D70 1.84252 0.00003 0.00799 -0.01787 -0.01006 1.83245 D71 0.26138 0.00008 0.00059 0.01765 0.01892 0.28030 D72 2.33571 0.00078 0.00106 0.01851 0.01960 2.35531 D73 -1.83600 -0.00052 -0.00169 0.00824 0.00682 -1.82918 D74 -0.03139 0.00112 0.00459 0.00562 0.01031 -0.02108 D75 -2.16333 0.00174 0.00768 0.01825 0.02615 -2.13718 D76 2.06948 0.00099 0.00055 0.01144 0.01202 2.08151 D77 -2.13599 0.00021 -0.00154 0.00140 -0.00010 -2.13608 D78 2.01526 0.00083 0.00155 0.01403 0.01575 2.03101 D79 -0.03511 0.00008 -0.00558 0.00722 0.00162 -0.03349 D80 2.09151 -0.00054 -0.00989 -0.00460 -0.01456 2.07695 D81 -0.04042 0.00008 -0.00679 0.00802 0.00128 -0.03914 D82 -2.09080 -0.00067 -0.01393 0.00122 -0.01285 -2.10364 Item Value Threshold Converged? Maximum Force 0.030478 0.000450 NO RMS Force 0.003589 0.000300 NO Maximum Displacement 0.132472 0.001800 NO RMS Displacement 0.031547 0.001200 NO Predicted change in Energy=-9.647000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797402 0.613050 1.416018 2 6 0 -0.758504 1.245398 0.036308 3 6 0 -0.674828 -1.315067 -0.000986 4 6 0 -0.744843 -0.722484 1.396561 5 1 0 -0.740898 1.206083 2.324115 6 1 0 -0.643199 -1.338004 2.285347 7 6 0 0.525293 0.786718 -0.668165 8 1 0 0.574128 1.209658 -1.683714 9 6 0 0.579531 -0.771263 -0.700520 10 1 0 0.668533 -1.146321 -1.729975 11 1 0 -0.622866 -2.409421 0.011270 12 1 0 -0.781915 2.338909 0.076003 13 8 0 1.693336 1.184397 0.039670 14 8 0 1.774755 -1.110179 -0.000996 15 6 0 2.525108 0.060826 0.233761 16 1 0 2.881817 0.053868 1.271540 17 1 0 3.387467 0.104019 -0.453528 18 6 0 -1.909060 -0.842214 -0.815733 19 1 0 -1.852927 -1.226523 -1.842191 20 1 0 -2.814808 -1.264544 -0.370624 21 6 0 -1.948207 0.712407 -0.807902 22 1 0 -2.891831 1.081222 -0.394487 23 1 0 -1.877348 1.108134 -1.829289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518215 0.000000 3 C 2.395946 2.562103 0.000000 4 C 1.336710 2.392287 1.519604 0.000000 5 H 1.086058 2.288213 3.430256 2.140033 0.000000 6 H 2.141524 3.427163 2.286667 1.085881 2.546257 7 C 2.474571 1.534537 2.510561 2.855527 3.276102 8 H 3.441710 2.176157 3.281113 3.867939 4.218056 9 C 2.879583 2.529857 1.535736 2.480745 3.847317 10 H 3.891223 3.297955 2.196018 3.457238 4.894481 11 H 3.337531 3.657421 1.095656 2.186245 4.293606 12 H 2.185056 1.094481 3.656355 3.334273 2.517734 13 O 2.902507 2.452601 3.443425 3.379655 3.338361 14 O 3.404914 3.459413 2.458137 2.907206 4.135181 15 C 3.569559 3.496328 3.491100 3.557845 4.043264 16 H 3.724273 4.024610 4.017839 3.710932 3.944563 17 H 4.611664 4.328021 4.326759 4.602383 5.096395 18 C 2.886917 2.531378 1.552653 2.502795 3.926674 19 H 3.887684 3.291947 2.187645 3.459974 4.950988 20 H 3.284414 3.270135 2.172257 2.775163 4.203180 21 C 2.506002 1.553113 2.526511 2.892518 3.392763 22 H 2.807801 2.182572 3.288183 3.327276 3.468847 23 H 3.455924 2.179703 3.265065 3.878124 4.307190 6 7 8 9 10 6 H 0.000000 7 C 3.821394 0.000000 8 H 4.870925 1.101182 0.000000 9 C 3.275923 1.559261 2.211504 0.000000 10 H 4.228498 2.210112 2.358324 1.099257 0.000000 11 H 2.513917 3.463410 4.171750 2.153129 2.508997 12 H 4.291868 2.161452 2.492120 3.482771 4.184756 13 O 4.106699 1.422499 2.055070 2.369188 3.100663 14 O 3.335532 2.367380 3.107200 1.425749 2.052901 15 C 4.025407 2.310768 2.966960 2.313121 2.959786 16 H 3.923118 3.138906 3.923622 3.141717 3.917674 17 H 5.082041 2.950286 3.263537 2.951547 3.253501 18 C 3.385987 2.932792 3.336134 2.492266 2.751782 19 H 4.302608 3.329776 3.442484 2.725349 2.525230 20 H 3.431540 3.930964 4.396676 3.445822 3.741052 21 C 3.933882 2.478558 2.715967 2.932962 3.339524 22 H 4.253294 3.440693 3.700199 3.946607 4.407002 23 H 4.943374 2.687788 2.457892 3.292796 3.402050 11 12 13 14 15 11 H 0.000000 12 H 4.751434 0.000000 13 O 4.275644 2.731499 0.000000 14 O 2.727044 4.294031 2.296380 0.000000 15 C 4.007663 4.018824 1.411357 1.410459 0.000000 16 H 4.465297 4.480363 2.051363 2.049375 1.097395 17 H 4.755648 4.760135 2.068947 2.068792 1.103583 18 C 2.189604 3.490729 4.220915 3.782340 4.645295 19 H 2.519447 4.187940 4.682939 4.069842 5.013386 20 H 2.502238 4.161370 5.146748 4.607010 5.535033 21 C 3.489038 2.187928 3.768552 4.222957 4.638983 22 H 4.182993 2.500976 4.606831 5.170503 5.547894 23 H 4.163481 2.518912 4.030957 4.647734 4.973395 16 17 18 19 20 16 H 0.000000 17 H 1.798348 0.000000 18 C 5.302092 5.392564 0.000000 19 H 5.809693 5.582156 1.097479 0.000000 20 H 6.073422 6.352012 1.094013 1.758456 0.000000 21 C 5.299706 5.381927 1.555134 2.199610 2.202395 22 H 6.096402 6.355155 2.200658 2.915623 2.347152 23 H 5.777221 5.533467 2.198217 2.334820 2.938729 21 22 23 21 C 0.000000 22 H 1.094241 0.000000 23 H 1.097658 1.757429 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 -0.703970 0.682408 1.483258 2 6 0 -0.762505 1.282823 0.090041 3 6 0 -0.753191 -1.279198 0.108397 4 6 0 -0.690233 -0.654202 1.492093 5 1 0 -0.555694 1.293338 2.368864 6 1 0 -0.532080 -1.252764 2.384196 7 6 0 0.445022 0.770920 -0.706602 8 1 0 0.420885 1.169786 -1.732724 9 6 0 0.453195 -0.788319 -0.705334 10 1 0 0.445805 -1.188404 -1.729172 11 1 0 -0.730728 -2.374077 0.142997 12 1 0 -0.752227 2.377156 0.104864 13 8 0 1.678478 1.149289 -0.107500 14 8 0 1.692630 -1.147031 -0.098798 15 6 0 2.492068 0.006107 0.044607 16 1 0 2.933560 0.011412 1.049261 17 1 0 3.295114 0.008600 -0.712365 18 6 0 -2.037359 -0.788019 -0.612979 19 1 0 -2.077499 -1.196308 -1.630892 20 1 0 -2.914282 -1.173432 -0.084465 21 6 0 -2.032634 0.766876 -0.639844 22 1 0 -2.928005 1.172494 -0.159066 23 1 0 -2.036072 1.137766 -1.672937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0714580 1.1433296 1.0382980 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 673.8236150375 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= 8.60D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo Product\EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006945 -0.004213 0.003379 Ang= -1.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584565090 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 0.004944335 0.000145571 -0.003861822 2 6 -0.005855367 0.006785103 0.005607823 3 6 -0.002711559 -0.012038677 0.004268717 4 6 0.004235679 -0.000481913 -0.004596440 5 1 -0.002912522 0.001053698 -0.000444095 6 1 -0.002847076 -0.001118312 -0.000290343 7 6 0.006926623 -0.003702441 -0.007262907 8 1 -0.001969155 -0.000471741 0.000340082 9 6 0.005728851 0.010012735 -0.002023258 10 1 -0.003829316 -0.000803009 0.000079385 11 1 -0.001213517 0.000142235 0.001617375 12 1 0.000067450 0.000173916 0.000930892 13 8 -0.000779525 -0.000446751 0.004015108 14 8 -0.002753444 -0.000553506 0.003365583 15 6 0.000851045 0.000338750 -0.001073771 16 1 0.000304406 0.000148289 -0.000339162 17 1 -0.000155191 0.000007033 -0.000598525 18 6 0.000901688 0.001712060 -0.000154515 19 1 0.000675125 -0.000167719 0.000223352 20 1 0.000099303 0.000285332 0.000304112 21 6 -0.000514037 -0.001234520 -0.000950682 22 1 0.000596915 0.000151309 0.000771977 23 1 0.000209291 0.000062557 0.000071113 ------------------------------------------------------------------- Cartesian Forces: Max 0.012038677 RMS 0.003192576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004965028 RMS 0.001110841 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.10D-03 DEPred=-9.65D-03 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 2.4000D+00 1.5303D+00 Trust test= 8.40D-01 RLast= 5.10D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.01242 0.01534 0.02041 0.02126 Eigenvalues --- 0.02232 0.02679 0.03032 0.03412 0.04001 Eigenvalues --- 0.04482 0.04746 0.04815 0.05167 0.05209 Eigenvalues --- 0.05250 0.05437 0.05937 0.07061 0.07098 Eigenvalues --- 0.07532 0.07760 0.07801 0.07910 0.08734 Eigenvalues --- 0.08822 0.09132 0.09951 0.10399 0.10482 Eigenvalues --- 0.11959 0.12075 0.12325 0.15494 0.15864 Eigenvalues --- 0.16448 0.17821 0.19320 0.19970 0.22063 Eigenvalues --- 0.24636 0.28092 0.30273 0.31790 0.33185 Eigenvalues --- 0.33823 0.33826 0.33868 0.33875 0.34404 Eigenvalues --- 0.34931 0.34939 0.35153 0.35165 0.35802 Eigenvalues --- 0.35829 0.37990 0.40025 0.40888 0.41413 Eigenvalues --- 0.43603 0.44622 0.46795 RFO step: Lambda=-2.15594560D-03 EMin= 5.76792605D-03 Quartic linear search produced a step of -0.06639. Iteration 1 RMS(Cart)= 0.01783372 RMS(Int)= 0.00036491 Iteration 2 RMS(Cart)= 0.00034785 RMS(Int)= 0.00015198 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86901 -0.00298 -0.00279 -0.00554 -0.00824 2.86077 R2 2.52602 0.00325 0.00028 0.00649 0.00700 2.53301 R3 2.05235 0.00005 0.00009 0.00003 0.00012 2.05247 R4 2.89986 0.00497 0.01560 0.01185 0.02735 2.92720 R5 2.06827 0.00021 -0.00019 0.00068 0.00048 2.06875 R6 2.93496 0.00011 -0.00147 0.00187 0.00037 2.93533 R7 2.87163 -0.00404 -0.00227 -0.00857 -0.01075 2.86089 R8 2.90212 0.00377 0.01262 0.01142 0.02398 2.92610 R9 2.07049 -0.00018 -0.00039 -0.00016 -0.00054 2.06995 R10 2.93409 -0.00030 -0.00094 0.00081 -0.00008 2.93400 R11 2.05202 0.00013 0.00015 0.00013 0.00028 2.05230 R12 2.08093 -0.00058 -0.00039 -0.00147 -0.00187 2.07907 R13 2.94658 -0.00128 -0.00405 0.00035 -0.00392 2.94265 R14 2.68813 0.00094 -0.00095 0.00298 0.00203 2.69017 R15 2.07729 -0.00011 -0.00002 -0.00073 -0.00075 2.07654 R16 2.69428 -0.00028 -0.00088 0.00040 -0.00047 2.69381 R17 2.66708 -0.00046 0.00020 -0.00038 -0.00018 2.66689 R18 2.66538 0.00040 -0.00009 0.00140 0.00129 2.66667 R19 2.07378 -0.00022 -0.00012 -0.00048 -0.00060 2.07317 R20 2.08547 0.00025 -0.00009 0.00084 0.00075 2.08622 R21 2.07393 -0.00011 0.00012 -0.00045 -0.00033 2.07360 R22 2.06738 -0.00007 0.00014 -0.00016 -0.00003 2.06736 R23 2.93878 0.00091 -0.00046 0.00388 0.00344 2.94222 R24 2.06782 -0.00017 0.00020 -0.00057 -0.00037 2.06744 R25 2.07427 -0.00003 0.00003 -0.00012 -0.00009 2.07419 A1 1.98439 0.00117 0.00048 0.01174 0.01218 1.99658 A2 2.13069 -0.00159 -0.00016 -0.00795 -0.00894 2.12175 A3 2.15998 0.00062 -0.00118 0.00466 0.00267 2.16265 A4 1.89034 -0.00058 -0.00157 -0.00576 -0.00736 1.88298 A5 1.96344 0.00051 0.00219 -0.00270 -0.00035 1.96309 A6 1.90859 -0.00061 0.00249 -0.00805 -0.00567 1.90293 A7 1.91048 0.00078 -0.00324 0.01736 0.01403 1.92451 A8 1.86370 -0.00086 -0.00174 -0.00815 -0.00993 1.85377 A9 1.92431 0.00067 0.00133 0.00681 0.00835 1.93267 A10 1.89491 -0.00099 -0.00045 -0.01313 -0.01368 1.88123 A11 1.96210 0.00011 0.00240 -0.00431 -0.00175 1.96035 A12 1.90415 -0.00024 0.00145 -0.00493 -0.00375 1.90040 A13 1.89657 0.00222 -0.00435 0.03360 0.02922 1.92579 A14 1.87802 -0.00179 -0.00114 -0.01646 -0.01770 1.86031 A15 1.92597 0.00058 0.00165 0.00443 0.00633 1.93230 A16 1.98757 0.00068 0.00063 0.00820 0.00893 1.99650 A17 2.16290 0.00062 -0.00143 0.00447 0.00236 2.16526 A18 2.12633 -0.00114 -0.00007 -0.00581 -0.00659 2.11974 A19 1.92376 -0.00036 -0.00368 -0.00411 -0.00777 1.91598 A20 1.91483 -0.00082 -0.00055 -0.00297 -0.00359 1.91123 A21 1.95514 -0.00073 -0.00022 -0.00676 -0.00692 1.94822 A22 1.94237 0.00059 0.00322 0.00006 0.00328 1.94565 A23 1.89137 0.00111 0.00109 0.01520 0.01635 1.90772 A24 1.83496 0.00027 0.00035 -0.00111 -0.00083 1.83412 A25 1.89225 0.00215 -0.00084 0.01940 0.01863 1.91088 A26 1.95185 -0.00221 -0.00316 -0.02478 -0.02796 1.92388 A27 1.95741 -0.00170 -0.00076 -0.00987 -0.01064 1.94677 A28 1.94245 0.00015 0.00366 -0.00222 0.00156 1.94401 A29 1.83019 -0.00005 0.00097 -0.00112 -0.00017 1.83002 A30 1.88652 0.00177 0.00037 0.01988 0.02021 1.90673 A31 1.90688 -0.00037 0.00009 -0.00401 -0.00420 1.90268 A32 1.90740 0.00017 -0.00028 -0.00318 -0.00375 1.90365 A33 1.90131 -0.00032 -0.00078 -0.00350 -0.00453 1.89678 A34 1.90357 -0.00021 0.00001 -0.00131 -0.00125 1.90232 A35 1.92167 0.00021 -0.00029 0.00221 0.00199 1.92366 A36 1.90187 0.00000 0.00070 -0.00059 0.00016 1.90203 A37 1.92255 0.00024 0.00006 0.00213 0.00226 1.92481 A38 1.91261 0.00007 0.00030 0.00098 0.00127 1.91388 A39 1.92142 -0.00050 -0.00075 -0.00398 -0.00480 1.91662 A40 1.90399 -0.00059 0.00109 -0.00591 -0.00481 1.89917 A41 1.89844 0.00114 0.00057 0.01056 0.01121 1.90965 A42 1.86261 0.00042 -0.00060 0.00289 0.00229 1.86490 A43 1.93484 0.00017 -0.00021 0.00265 0.00245 1.93729 A44 1.94230 -0.00069 -0.00013 -0.00669 -0.00684 1.93547 A45 1.90341 0.00046 0.00027 0.00695 0.00722 1.91063 A46 1.91723 -0.00042 0.00073 -0.01021 -0.00950 1.90773 A47 1.90988 -0.00045 -0.00022 -0.00077 -0.00101 1.90887 A48 1.93965 -0.00035 -0.00006 -0.00297 -0.00303 1.93662 A49 1.93274 0.00044 -0.00003 0.00267 0.00265 1.93539 A50 1.86055 0.00030 -0.00071 0.00405 0.00333 1.86388 D1 -1.00713 0.00037 -0.00144 0.00319 0.00170 -1.00544 D2 -3.12114 -0.00053 0.00233 -0.01295 -0.01065 -3.13180 D3 1.01768 -0.00130 -0.00308 -0.01403 -0.01703 1.00065 D4 2.00267 0.00203 -0.00687 0.07182 0.06481 2.06748 D5 -0.11134 0.00113 -0.00310 0.05568 0.05246 -0.05888 D6 -2.25571 0.00036 -0.00851 0.05460 0.04609 -2.20962 D7 -0.01228 0.00001 0.00091 0.00328 0.00427 -0.00801 D8 3.00977 0.00141 -0.00497 0.06675 0.06207 3.07184 D9 -3.01954 -0.00149 0.00630 -0.06560 -0.05955 -3.07909 D10 0.00251 -0.00009 0.00042 -0.00213 -0.00175 0.00076 D11 3.11869 -0.00121 0.00202 -0.01951 -0.01744 3.10125 D12 0.97388 -0.00116 0.00076 -0.01486 -0.01405 0.95983 D13 -1.05707 -0.00053 0.00081 -0.00756 -0.00669 -1.06376 D14 -1.01804 -0.00046 0.00182 -0.01566 -0.01384 -1.03189 D15 3.12033 -0.00041 0.00057 -0.01102 -0.01045 3.10988 D16 1.08938 0.00021 0.00061 -0.00372 -0.00309 1.08629 D17 1.06494 0.00026 0.00080 -0.00277 -0.00199 1.06295 D18 -1.07987 0.00031 -0.00046 0.00187 0.00140 -1.07847 D19 -3.11082 0.00093 -0.00041 0.00917 0.00877 -3.10205 D20 -0.94913 0.00139 0.00284 0.00918 0.01196 -0.93717 D21 1.18057 0.00099 0.00341 0.00349 0.00680 1.18737 D22 -3.06570 0.00085 0.00284 0.00205 0.00480 -3.06090 D23 1.09257 -0.00008 0.00127 -0.00625 -0.00486 1.08771 D24 -3.06091 -0.00048 0.00185 -0.01194 -0.01002 -3.07094 D25 -1.02400 -0.00062 0.00128 -0.01338 -0.01202 -1.03602 D26 -3.11661 0.00071 -0.00289 0.01350 0.01067 -3.10595 D27 -0.98692 0.00031 -0.00232 0.00781 0.00551 -0.98141 D28 1.05000 0.00017 -0.00289 0.00637 0.00351 1.05351 D29 1.03306 -0.00143 0.00106 -0.01731 -0.01616 1.01690 D30 -1.99179 -0.00293 0.00698 -0.08005 -0.07295 -2.06473 D31 3.13189 0.00076 -0.00321 0.01319 0.01005 -3.14125 D32 0.10704 -0.00075 0.00272 -0.04955 -0.04674 0.06030 D33 -1.00891 0.00139 0.00187 0.01242 0.01427 -0.99465 D34 2.24942 -0.00011 0.00780 -0.05032 -0.04252 2.20690 D35 -0.96659 0.00098 -0.00004 0.00816 0.00800 -0.95859 D36 -3.11468 0.00074 -0.00201 0.01379 0.01178 -3.10290 D37 1.04588 0.00127 0.00020 0.01305 0.01303 1.05891 D38 -3.10565 0.00009 -0.00011 0.00086 0.00072 -3.10492 D39 1.02945 -0.00015 -0.00208 0.00648 0.00450 1.03395 D40 -1.09318 0.00039 0.00013 0.00575 0.00575 -1.08742 D41 1.09205 -0.00082 0.00082 -0.01376 -0.01281 1.07924 D42 -1.05603 -0.00105 -0.00115 -0.00814 -0.00904 -1.06507 D43 3.10453 -0.00052 0.00106 -0.00887 -0.00779 3.09674 D44 3.09975 -0.00078 -0.00225 -0.01099 -0.01317 3.08658 D45 -1.14505 -0.00090 -0.00278 -0.01323 -0.01592 -1.16097 D46 0.97655 -0.00140 -0.00189 -0.01854 -0.02037 0.95618 D47 1.04708 0.00152 -0.00185 0.01642 0.01447 1.06155 D48 3.08548 0.00140 -0.00238 0.01418 0.01171 3.09719 D49 -1.07612 0.00090 -0.00149 0.00888 0.00727 -1.06885 D50 -1.01957 -0.00042 0.00313 -0.01681 -0.01371 -1.03327 D51 1.01882 -0.00054 0.00261 -0.01905 -0.01646 1.00237 D52 3.14042 -0.00104 0.00350 -0.02435 -0.02091 3.11951 D53 -0.00776 -0.00002 -0.00034 0.00574 0.00542 -0.00234 D54 2.14599 -0.00122 -0.00254 -0.01357 -0.01602 2.12997 D55 -2.10162 0.00092 0.00046 0.00818 0.00860 -2.09302 D56 -2.14152 0.00061 0.00259 0.01293 0.01551 -2.12601 D57 0.01223 -0.00059 0.00039 -0.00637 -0.00593 0.00630 D58 2.04780 0.00155 0.00339 0.01537 0.01869 2.06649 D59 2.09766 -0.00116 -0.00069 -0.00448 -0.00512 2.09254 D60 -2.03178 -0.00236 -0.00289 -0.02378 -0.02656 -2.05834 D61 0.00379 -0.00022 0.00011 -0.00204 -0.00194 0.00186 D62 2.24187 -0.00043 -0.00128 0.01801 0.01671 2.25858 D63 -1.91523 -0.00060 -0.00529 0.01888 0.01359 -1.90164 D64 0.16322 0.00078 -0.00071 0.02588 0.02519 0.18841 D65 -2.21949 -0.00207 0.00137 -0.03993 -0.03860 -2.25810 D66 -0.16961 -0.00040 0.00054 -0.02247 -0.02194 -0.19155 D67 1.90406 0.00061 0.00556 -0.01602 -0.01027 1.89379 D68 -0.27757 -0.00095 0.00126 -0.04121 -0.03994 -0.31752 D69 -2.35152 -0.00064 0.00087 -0.03770 -0.03679 -2.38831 D70 1.83245 -0.00073 0.00067 -0.03943 -0.03880 1.79365 D71 0.28030 0.00091 -0.00126 0.03998 0.03872 0.31902 D72 2.35531 0.00047 -0.00130 0.03602 0.03468 2.39000 D73 -1.82918 0.00070 -0.00045 0.03815 0.03774 -1.79144 D74 -0.02108 0.00033 -0.00068 0.00799 0.00729 -0.01380 D75 -2.13718 0.00077 -0.00174 0.01804 0.01631 -2.12086 D76 2.08151 0.00034 -0.00080 0.01317 0.01239 2.09390 D77 -2.13608 0.00010 0.00001 0.00438 0.00434 -2.13175 D78 2.03101 0.00054 -0.00105 0.01443 0.01336 2.04437 D79 -0.03349 0.00011 -0.00011 0.00956 0.00944 -0.02405 D80 2.07695 -0.00009 0.00097 0.00336 0.00430 2.08125 D81 -0.03914 0.00035 -0.00009 0.01341 0.01333 -0.02581 D82 -2.10364 -0.00008 0.00085 0.00854 0.00940 -2.09424 Item Value Threshold Converged? Maximum Force 0.004965 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 0.104306 0.001800 NO RMS Displacement 0.017876 0.001200 NO Predicted change in Energy=-1.126041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793229 0.611842 1.411084 2 6 0 -0.757368 1.257380 0.042233 3 6 0 -0.674997 -1.331965 0.006692 4 6 0 -0.744911 -0.727578 1.392973 5 1 0 -0.789752 1.206073 2.320223 6 1 0 -0.698396 -1.346647 2.284069 7 6 0 0.536472 0.790585 -0.670163 8 1 0 0.573752 1.209861 -1.686650 9 6 0 0.584796 -0.765680 -0.693211 10 1 0 0.653413 -1.149225 -1.720671 11 1 0 -0.637244 -2.426402 0.031448 12 1 0 -0.788464 2.350448 0.094040 13 8 0 1.701556 1.186933 0.045416 14 8 0 1.774281 -1.104853 0.015406 15 6 0 2.538138 0.063875 0.220131 16 1 0 2.924166 0.062476 1.247046 17 1 0 3.380041 0.100642 -0.493045 18 6 0 -1.897062 -0.843157 -0.816846 19 1 0 -1.831982 -1.227275 -1.842659 20 1 0 -2.807962 -1.261634 -0.378701 21 6 0 -1.939716 0.713173 -0.805509 22 1 0 -2.882728 1.075793 -0.385786 23 1 0 -1.871473 1.113998 -1.825036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513856 0.000000 3 C 2.400975 2.590898 0.000000 4 C 1.340413 2.400981 1.513917 0.000000 5 H 1.086119 2.278797 3.436165 2.144949 0.000000 6 H 2.146339 3.436606 2.277544 1.086030 2.554610 7 C 2.476216 1.549009 2.535943 2.864139 3.297561 8 H 3.438346 2.182470 3.299646 3.869964 4.232516 9 C 2.867852 2.536740 1.548425 2.474214 3.854604 10 H 3.873244 3.299982 2.186744 3.439168 4.894791 11 H 3.340457 3.685756 1.095368 2.179759 4.296118 12 H 2.181142 1.094737 3.685196 3.341162 2.503094 13 O 2.901677 2.459935 3.463285 3.386216 3.373682 14 O 3.389257 3.462674 2.459800 2.895921 4.150521 15 C 3.580034 3.509482 3.509724 3.574964 4.097543 16 H 3.761347 4.053771 4.054247 3.756010 4.031465 17 H 4.615540 4.329286 4.329599 4.610666 5.150109 18 C 2.880823 2.539523 1.552608 2.494817 3.907260 19 H 3.879202 3.298655 2.183958 3.449744 4.933255 20 H 3.282132 3.275294 2.168644 2.771322 4.176953 21 C 2.497597 1.553311 2.538065 2.887325 3.366833 22 H 2.794638 2.175622 3.290199 3.314572 3.423448 23 H 3.447788 2.179101 3.281694 3.875064 4.285063 6 7 8 9 10 6 H 0.000000 7 C 3.849695 0.000000 8 H 4.890880 1.100194 0.000000 9 C 3.293676 1.557186 2.211290 0.000000 10 H 4.231348 2.209096 2.360676 1.098858 0.000000 11 H 2.498782 3.495551 4.200093 2.185523 2.523271 12 H 4.298005 2.184636 2.515439 3.495119 4.197607 13 O 4.146126 1.423574 2.067007 2.367576 3.110514 14 O 3.364435 2.365346 3.113866 1.425501 2.066948 15 C 4.089568 2.308116 2.967812 2.310390 2.964880 16 H 4.022934 3.147526 3.930333 3.150095 3.928344 17 H 5.142047 2.931429 3.245045 2.933254 3.240946 18 C 3.362436 2.934744 3.328118 2.486143 2.723143 19 H 4.281256 3.325069 3.428050 2.715716 2.489611 20 H 3.398211 3.934691 4.388053 3.443210 3.714114 21 C 3.915256 2.481093 2.709360 2.927930 3.321200 22 H 4.215168 3.442840 3.695603 3.938179 4.385992 23 H 4.931087 2.690079 2.451013 3.293550 3.392362 11 12 13 14 15 11 H 0.000000 12 H 4.779653 0.000000 13 O 4.304227 2.748878 0.000000 14 O 2.749945 4.302668 2.293136 0.000000 15 C 4.039819 4.038638 1.411260 1.411140 0.000000 16 H 4.511744 4.510860 2.050145 2.049837 1.097076 17 H 4.774895 4.773126 2.070575 2.071281 1.103980 18 C 2.193949 3.501116 4.220760 3.773578 4.644247 19 H 2.525387 4.199981 4.677512 4.058635 5.002012 20 H 2.497384 4.165212 5.148894 4.601831 5.540430 21 C 3.500552 2.194365 3.769268 4.215791 4.639473 22 H 4.181107 2.498183 4.605860 5.157897 5.547693 23 H 4.183813 2.526770 4.033663 4.647800 4.972940 16 17 18 19 20 16 H 0.000000 17 H 1.799221 0.000000 18 C 5.322036 5.370607 0.000000 19 H 5.816415 5.545269 1.097303 0.000000 20 H 6.103574 6.337212 1.093998 1.759799 0.000000 21 C 5.319186 5.364014 1.556956 2.202868 2.199063 22 H 6.116614 6.339140 2.199936 2.920731 2.338633 23 H 5.791506 5.511759 2.201717 2.341673 2.934710 21 22 23 21 C 0.000000 22 H 1.094044 0.000000 23 H 1.097612 1.759414 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 -0.707984 0.664635 1.482039 2 6 0 -0.760651 1.295635 0.106966 3 6 0 -0.762246 -1.295241 0.096175 4 6 0 -0.703100 -0.675757 1.476278 5 1 0 -0.613870 1.267074 2.380852 6 1 0 -0.605417 -1.287491 2.368299 7 6 0 0.457412 0.780818 -0.699703 8 1 0 0.427038 1.188990 -1.720928 9 6 0 0.455140 -0.776344 -0.707777 10 1 0 0.430053 -1.171655 -1.732760 11 1 0 -0.756839 -2.390041 0.131032 12 1 0 -0.753396 2.389581 0.147918 13 8 0 1.687379 1.146381 -0.083172 14 8 0 1.685902 -1.146740 -0.091268 15 6 0 2.499707 -0.001220 0.038433 16 1 0 2.965723 -0.005228 1.031604 17 1 0 3.283138 0.001733 -0.739383 18 6 0 -2.029912 -0.775343 -0.634116 19 1 0 -2.058410 -1.171097 -1.657171 20 1 0 -2.915817 -1.160197 -0.120413 21 6 0 -2.022917 0.781591 -0.638164 22 1 0 -2.917890 1.178252 -0.149681 23 1 0 -2.023258 1.170300 -1.664642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0668884 1.1434496 1.0353441 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 673.2509317067 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= 8.74D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo Product\EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005950 0.002306 0.001550 Ang= -0.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585900777 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.001771668 -0.002877629 -0.001276436 2 6 0.000313336 0.000147075 0.001996768 3 6 0.001229371 -0.001116721 0.002003479 4 6 0.000701175 0.003010422 -0.001559296 5 1 -0.001175624 0.000245704 -0.000075604 6 1 -0.001266297 -0.000149176 0.000069108 7 6 0.000313484 -0.000857612 -0.001246598 8 1 -0.000237420 -0.000258837 0.000084444 9 6 0.001693420 0.002113269 -0.000097085 10 1 -0.000623619 -0.000365565 -0.000460120 11 1 0.000843166 0.000798704 -0.000332422 12 1 0.000767493 -0.000397007 -0.000152858 13 8 -0.001406824 -0.000400634 0.002138651 14 8 -0.001826461 -0.000067766 0.001841609 15 6 0.000246493 -0.000023822 -0.001582006 16 1 0.000180127 0.000005616 -0.000479046 17 1 -0.000293687 -0.000055732 -0.000562104 18 6 -0.000657085 0.001102695 0.000377014 19 1 0.000245594 0.000147867 -0.000086424 20 1 -0.000274799 0.000091953 -0.000267453 21 6 -0.000435034 -0.000851536 -0.000358639 22 1 0.000016590 -0.000036529 0.000096028 23 1 -0.000125067 -0.000204739 -0.000071009 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010422 RMS 0.001018992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002523540 RMS 0.000445977 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 Update second derivatives using D2CorX and points 5 6 DE= -1.34D-03 DEPred=-1.13D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 2.5737D+00 6.8469D-01 Trust test= 1.19D+00 RLast= 2.28D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.01076 0.01244 0.01938 0.02115 Eigenvalues --- 0.02212 0.02655 0.03032 0.03416 0.03969 Eigenvalues --- 0.04428 0.04760 0.04822 0.05153 0.05196 Eigenvalues --- 0.05246 0.05397 0.06022 0.07047 0.07101 Eigenvalues --- 0.07677 0.07829 0.07866 0.08083 0.08655 Eigenvalues --- 0.08975 0.09888 0.10019 0.10116 0.10614 Eigenvalues --- 0.11926 0.12135 0.12295 0.15830 0.15943 Eigenvalues --- 0.16409 0.18015 0.19333 0.20285 0.22331 Eigenvalues --- 0.24842 0.28148 0.30197 0.31865 0.33183 Eigenvalues --- 0.33823 0.33830 0.33869 0.33875 0.34404 Eigenvalues --- 0.34936 0.34980 0.35153 0.35165 0.35814 Eigenvalues --- 0.35833 0.38720 0.39937 0.41042 0.42038 Eigenvalues --- 0.43545 0.44830 0.47044 RFO step: Lambda=-6.21660081D-04 EMin= 5.66316127D-03 Quartic linear search produced a step of 0.29193. Iteration 1 RMS(Cart)= 0.02553471 RMS(Int)= 0.00057765 Iteration 2 RMS(Cart)= 0.00065196 RMS(Int)= 0.00018586 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86077 -0.00125 -0.00241 -0.00224 -0.00455 2.85623 R2 2.53301 -0.00252 0.00204 -0.00901 -0.00680 2.52622 R3 2.05247 0.00007 0.00003 0.00023 0.00026 2.05273 R4 2.92720 -0.00061 0.00798 -0.00995 -0.00203 2.92518 R5 2.06875 -0.00043 0.00014 -0.00143 -0.00129 2.06746 R6 2.93533 0.00036 0.00011 0.00327 0.00337 2.93870 R7 2.86089 -0.00114 -0.00314 -0.00200 -0.00509 2.85580 R8 2.92610 -0.00079 0.00700 -0.01006 -0.00313 2.92297 R9 2.06995 -0.00078 -0.00016 -0.00268 -0.00284 2.06711 R10 2.93400 0.00058 -0.00002 0.00417 0.00417 2.93818 R11 2.05230 0.00009 0.00008 0.00027 0.00035 2.05265 R12 2.07907 -0.00019 -0.00055 -0.00039 -0.00094 2.07813 R13 2.94265 -0.00116 -0.00114 -0.00171 -0.00299 2.93967 R14 2.69017 -0.00065 0.00059 -0.00088 -0.00027 2.68990 R15 2.07654 0.00052 -0.00022 0.00195 0.00173 2.07828 R16 2.69381 -0.00114 -0.00014 -0.00292 -0.00305 2.69076 R17 2.66689 -0.00034 -0.00005 -0.00086 -0.00096 2.66593 R18 2.66667 -0.00052 0.00038 -0.00149 -0.00117 2.66550 R19 2.07317 -0.00038 -0.00018 -0.00134 -0.00151 2.07166 R20 2.08622 0.00013 0.00022 0.00057 0.00079 2.08701 R21 2.07360 0.00005 -0.00010 0.00013 0.00004 2.07364 R22 2.06736 0.00008 -0.00001 0.00027 0.00026 2.06762 R23 2.94222 -0.00148 0.00100 -0.00373 -0.00271 2.93950 R24 2.06744 0.00001 -0.00011 -0.00006 -0.00017 2.06727 R25 2.07419 -0.00001 -0.00003 -0.00006 -0.00009 2.07410 A1 1.99658 0.00029 0.00356 0.00086 0.00432 2.00089 A2 2.12175 -0.00036 -0.00261 -0.00150 -0.00494 2.11681 A3 2.16265 0.00009 0.00078 0.00272 0.00267 2.16533 A4 1.88298 0.00022 -0.00215 0.00594 0.00381 1.88679 A5 1.96309 0.00023 -0.00010 0.00020 0.00006 1.96314 A6 1.90293 -0.00024 -0.00165 -0.00494 -0.00660 1.89633 A7 1.92451 -0.00024 0.00410 -0.00231 0.00178 1.92629 A8 1.85377 -0.00003 -0.00290 -0.00118 -0.00413 1.84964 A9 1.93267 0.00005 0.00244 0.00226 0.00474 1.93741 A10 1.88123 0.00035 -0.00399 0.00793 0.00387 1.88510 A11 1.96035 0.00036 -0.00051 0.00336 0.00284 1.96319 A12 1.90040 -0.00050 -0.00109 -0.00582 -0.00700 1.89340 A13 1.92579 -0.00034 0.00853 -0.00389 0.00464 1.93042 A14 1.86031 -0.00002 -0.00517 -0.00395 -0.00918 1.85114 A15 1.93230 0.00013 0.00185 0.00210 0.00401 1.93631 A16 1.99650 0.00031 0.00261 0.00124 0.00387 2.00037 A17 2.16526 -0.00015 0.00069 0.00041 0.00046 2.16572 A18 2.11974 -0.00015 -0.00192 -0.00025 -0.00281 2.11693 A19 1.91598 -0.00006 -0.00227 0.00154 -0.00072 1.91527 A20 1.91123 0.00001 -0.00105 0.00064 -0.00043 1.91081 A21 1.94822 -0.00029 -0.00202 -0.00104 -0.00289 1.94533 A22 1.94565 0.00020 0.00096 -0.00105 -0.00009 1.94557 A23 1.90772 0.00017 0.00477 0.00298 0.00778 1.91550 A24 1.83412 -0.00003 -0.00024 -0.00330 -0.00378 1.83035 A25 1.91088 -0.00013 0.00544 0.00045 0.00593 1.91681 A26 1.92388 -0.00025 -0.00816 -0.00423 -0.01241 1.91147 A27 1.94677 -0.00051 -0.00311 -0.00189 -0.00485 1.94193 A28 1.94401 0.00035 0.00045 0.00117 0.00167 1.94568 A29 1.83002 0.00045 -0.00005 0.00139 0.00111 1.83113 A30 1.90673 0.00012 0.00590 0.00342 0.00928 1.91600 A31 1.90268 -0.00041 -0.00123 -0.00655 -0.00871 1.89397 A32 1.90365 -0.00048 -0.00109 -0.00872 -0.01072 1.89293 A33 1.89678 0.00011 -0.00132 -0.00369 -0.00581 1.89096 A34 1.90232 -0.00026 -0.00036 -0.00100 -0.00116 1.90116 A35 1.92366 0.00018 0.00058 0.00236 0.00313 1.92679 A36 1.90203 -0.00025 0.00005 -0.00131 -0.00109 1.90095 A37 1.92481 0.00007 0.00066 0.00140 0.00227 1.92708 A38 1.91388 0.00014 0.00037 0.00213 0.00249 1.91637 A39 1.91662 -0.00005 -0.00140 -0.00253 -0.00394 1.91268 A40 1.89917 0.00024 -0.00141 0.00527 0.00388 1.90305 A41 1.90965 -0.00003 0.00327 0.00007 0.00334 1.91299 A42 1.86490 0.00001 0.00067 0.00053 0.00120 1.86610 A43 1.93729 -0.00006 0.00072 -0.00325 -0.00252 1.93477 A44 1.93547 -0.00011 -0.00200 0.00004 -0.00197 1.93350 A45 1.91063 -0.00026 0.00211 -0.00151 0.00055 1.91119 A46 1.90773 0.00011 -0.00277 0.00010 -0.00267 1.90507 A47 1.90887 0.00018 -0.00029 0.00239 0.00210 1.91097 A48 1.93662 0.00003 -0.00088 0.00024 -0.00063 1.93600 A49 1.93539 -0.00003 0.00077 -0.00220 -0.00142 1.93397 A50 1.86388 -0.00001 0.00097 0.00112 0.00208 1.86596 D1 -1.00544 0.00025 0.00050 0.00147 0.00204 -1.00340 D2 -3.13180 0.00025 -0.00311 0.00016 -0.00287 -3.13467 D3 1.00065 0.00021 -0.00497 0.00069 -0.00422 0.99642 D4 2.06748 0.00065 0.01892 0.03388 0.05271 2.12020 D5 -0.05888 0.00065 0.01532 0.03256 0.04781 -0.01107 D6 -2.20962 0.00061 0.01345 0.03310 0.04646 -2.16317 D7 -0.00801 0.00020 0.00125 0.00736 0.00865 0.00065 D8 3.07184 0.00043 0.01812 0.03302 0.05130 3.12315 D9 -3.07909 -0.00019 -0.01739 -0.02572 -0.04329 -3.12238 D10 0.00076 0.00004 -0.00051 -0.00006 -0.00064 0.00012 D11 3.10125 -0.00029 -0.00509 -0.00648 -0.01156 3.08969 D12 0.95983 -0.00051 -0.00410 -0.00660 -0.01070 0.94912 D13 -1.06376 -0.00031 -0.00195 -0.00234 -0.00414 -1.06790 D14 -1.03189 -0.00002 -0.00404 -0.00380 -0.00786 -1.03975 D15 3.10988 -0.00024 -0.00305 -0.00392 -0.00701 3.10287 D16 1.08629 -0.00003 -0.00090 0.00033 -0.00044 1.08585 D17 1.06295 -0.00011 -0.00058 -0.00306 -0.00366 1.05929 D18 -1.07847 -0.00032 0.00041 -0.00318 -0.00280 -1.08127 D19 -3.10205 -0.00012 0.00256 0.00107 0.00376 -3.09829 D20 -0.93717 0.00003 0.00349 -0.00708 -0.00363 -0.94081 D21 1.18737 -0.00002 0.00199 -0.00768 -0.00574 1.18162 D22 -3.06090 0.00013 0.00140 -0.00492 -0.00356 -3.06446 D23 1.08771 0.00016 -0.00142 -0.00320 -0.00457 1.08314 D24 -3.07094 0.00011 -0.00293 -0.00379 -0.00668 -3.07762 D25 -1.03602 0.00025 -0.00351 -0.00104 -0.00450 -1.04052 D26 -3.10595 -0.00012 0.00311 -0.00544 -0.00231 -3.10826 D27 -0.98141 -0.00017 0.00161 -0.00603 -0.00442 -0.98583 D28 1.05351 -0.00002 0.00102 -0.00328 -0.00224 1.05126 D29 1.01690 -0.00041 -0.00472 -0.01150 -0.01625 1.00065 D30 -2.06473 -0.00064 -0.02130 -0.03644 -0.05770 -2.12244 D31 -3.14125 -0.00037 0.00293 -0.00884 -0.00594 3.13599 D32 0.06030 -0.00059 -0.01364 -0.03378 -0.04740 0.01290 D33 -0.99465 -0.00032 0.00416 -0.00804 -0.00391 -0.99856 D34 2.20690 -0.00054 -0.01241 -0.03298 -0.04537 2.16154 D35 -0.95859 0.00053 0.00234 0.00576 0.00812 -0.95047 D36 -3.10290 0.00034 0.00344 0.00678 0.01027 -3.09263 D37 1.05891 0.00070 0.00380 0.00663 0.01024 1.06914 D38 -3.10492 0.00006 0.00021 -0.00111 -0.00087 -3.10579 D39 1.03395 -0.00012 0.00131 -0.00010 0.00129 1.03524 D40 -1.08742 0.00024 0.00168 -0.00025 0.00125 -1.08617 D41 1.07924 0.00011 -0.00374 0.00092 -0.00275 1.07649 D42 -1.06507 -0.00007 -0.00264 0.00194 -0.00059 -1.06566 D43 3.09674 0.00029 -0.00227 0.00179 -0.00063 3.09611 D44 3.08658 -0.00013 -0.00384 -0.00690 -0.01069 3.07589 D45 -1.16097 0.00000 -0.00465 -0.00465 -0.00925 -1.17022 D46 0.95618 -0.00001 -0.00595 -0.00129 -0.00718 0.94899 D47 1.06155 -0.00028 0.00422 -0.01118 -0.00701 1.05454 D48 3.09719 -0.00015 0.00342 -0.00893 -0.00557 3.09162 D49 -1.06885 -0.00016 0.00212 -0.00557 -0.00350 -1.07235 D50 -1.03327 0.00007 -0.00400 -0.00525 -0.00926 -1.04254 D51 1.00237 0.00020 -0.00480 -0.00301 -0.00782 0.99454 D52 3.11951 0.00019 -0.00610 0.00036 -0.00575 3.11376 D53 -0.00234 0.00003 0.00158 0.00197 0.00358 0.00125 D54 2.12997 -0.00015 -0.00468 -0.00227 -0.00692 2.12305 D55 -2.09302 0.00044 0.00251 0.00319 0.00564 -2.08738 D56 -2.12601 -0.00003 0.00453 0.00028 0.00483 -2.12118 D57 0.00630 -0.00021 -0.00173 -0.00397 -0.00568 0.00062 D58 2.06649 0.00038 0.00546 0.00150 0.00689 2.07338 D59 2.09254 -0.00033 -0.00149 -0.00078 -0.00216 2.09038 D60 -2.05834 -0.00050 -0.00775 -0.00503 -0.01267 -2.07100 D61 0.00186 0.00008 -0.00056 0.00044 -0.00010 0.00175 D62 2.25858 0.00034 0.00488 0.03177 0.03651 2.29508 D63 -1.90164 0.00019 0.00397 0.03506 0.03901 -1.86263 D64 0.18841 0.00050 0.00735 0.03352 0.04076 0.22917 D65 -2.25810 -0.00050 -0.01127 -0.03453 -0.04568 -2.30378 D66 -0.19155 -0.00065 -0.00640 -0.03414 -0.04046 -0.23201 D67 1.89379 0.00007 -0.00300 -0.03029 -0.03316 1.86063 D68 -0.31752 -0.00097 -0.01166 -0.05725 -0.06891 -0.38643 D69 -2.38831 -0.00058 -0.01074 -0.05297 -0.06362 -2.45193 D70 1.79365 -0.00070 -0.01133 -0.05641 -0.06788 1.72578 D71 0.31902 0.00101 0.01130 0.05714 0.06838 0.38741 D72 2.39000 0.00062 0.01013 0.05306 0.06305 2.45304 D73 -1.79144 0.00067 0.01102 0.05572 0.06683 -1.72462 D74 -0.01380 -0.00004 0.00213 0.00645 0.00858 -0.00522 D75 -2.12086 -0.00003 0.00476 0.00717 0.01194 -2.10892 D76 2.09390 -0.00001 0.00362 0.00703 0.01065 2.10455 D77 -2.13175 0.00007 0.00127 0.01167 0.01293 -2.11882 D78 2.04437 0.00008 0.00390 0.01239 0.01629 2.06066 D79 -0.02405 0.00010 0.00276 0.01225 0.01500 -0.00905 D80 2.08125 0.00016 0.00126 0.01307 0.01431 2.09557 D81 -0.02581 0.00018 0.00389 0.01379 0.01767 -0.00814 D82 -2.09424 0.00020 0.00275 0.01365 0.01639 -2.07785 Item Value Threshold Converged? Maximum Force 0.002524 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.141335 0.001800 NO RMS Displacement 0.025618 0.001200 NO Predicted change in Energy=-3.843822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802760 0.609994 1.415146 2 6 0 -0.752925 1.259674 0.051360 3 6 0 -0.669798 -1.335208 0.017947 4 6 0 -0.760420 -0.726041 1.397984 5 1 0 -0.851063 1.205602 2.322270 6 1 0 -0.770270 -1.346925 2.289204 7 6 0 0.540972 0.791338 -0.657581 8 1 0 0.578208 1.206944 -1.675039 9 6 0 0.589085 -0.763420 -0.675430 10 1 0 0.651864 -1.152614 -1.702120 11 1 0 -0.631616 -2.428079 0.044804 12 1 0 -0.782661 2.351909 0.106976 13 8 0 1.702390 1.184496 0.065395 14 8 0 1.772009 -1.101748 0.041289 15 6 0 2.550504 0.064515 0.194100 16 1 0 2.993482 0.067259 1.196886 17 1 0 3.349311 0.097021 -0.567836 18 6 0 -1.883548 -0.841946 -0.819285 19 1 0 -1.800045 -1.219747 -1.846130 20 1 0 -2.801799 -1.262843 -0.398816 21 6 0 -1.931294 0.712759 -0.803421 22 1 0 -2.875835 1.070357 -0.383064 23 1 0 -1.862460 1.115369 -1.822155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511449 0.000000 3 C 2.398678 2.596427 0.000000 4 C 1.336816 2.399274 1.511224 0.000000 5 H 1.086258 2.273672 3.434891 2.143308 0.000000 6 H 2.143494 3.435492 2.273509 1.086217 2.554020 7 C 2.476833 1.547936 2.538602 2.867300 3.314950 8 H 3.436956 2.180631 3.299432 3.869344 4.245150 9 C 2.862518 2.534191 1.546771 2.474188 3.864878 10 H 3.865239 3.296553 2.176870 3.433243 4.900581 11 H 3.337217 3.689753 1.093868 2.178214 4.294024 12 H 2.178527 1.094055 3.689918 3.337810 2.495240 13 O 2.903043 2.456506 3.460987 3.389893 3.407940 14 O 3.383339 3.457124 2.453053 2.897408 4.172200 15 C 3.610108 3.515881 3.515764 3.610613 4.171552 16 H 3.841048 4.095076 4.095904 3.842075 4.164474 17 H 4.629800 4.308538 4.306699 4.629445 5.217740 18 C 2.875573 2.540303 1.554816 2.488199 3.889453 19 H 3.870201 3.293092 2.183019 3.442214 4.915124 20 H 3.285443 3.280798 2.173558 2.771980 4.159675 21 C 2.491223 1.555096 2.541689 2.878763 3.343612 22 H 2.782649 2.175158 3.288487 3.297599 3.381837 23 H 3.443616 2.182190 3.288426 3.869700 4.267004 6 7 8 9 10 6 H 0.000000 7 C 3.869764 0.000000 8 H 4.904678 1.099697 0.000000 9 C 3.313213 1.555604 2.209450 0.000000 10 H 4.241568 2.209594 2.360862 1.099776 0.000000 11 H 2.495085 3.497564 4.199396 2.186307 2.515130 12 H 4.294607 2.184476 2.517636 3.492724 4.196710 13 O 4.179410 1.423432 2.072051 2.362762 3.112843 14 O 3.402414 2.363820 3.114642 1.423889 2.072869 15 C 4.172429 2.300402 2.947672 2.299722 2.946504 16 H 4.166402 3.158820 3.921782 3.158594 3.921160 17 H 5.217145 2.894287 3.183840 2.893230 3.181887 18 C 3.340224 2.927808 3.315194 2.478059 2.702633 19 H 4.263520 3.307185 3.402086 2.699392 2.457052 20 H 3.370405 3.932014 4.376419 3.438609 3.693040 21 C 3.892892 2.477811 2.702136 2.923662 3.310587 22 H 4.173449 3.439154 3.690294 3.931143 4.373347 23 H 4.915186 2.690300 2.446812 3.294677 3.388212 11 12 13 14 15 11 H 0.000000 12 H 4.782778 0.000000 13 O 4.301011 2.745918 0.000000 14 O 2.745283 4.296324 2.287431 0.000000 15 C 4.044898 4.043482 1.410751 1.410523 0.000000 16 H 4.549213 4.546073 2.048269 2.047921 1.096274 17 H 4.753865 4.755322 2.072662 2.072670 1.104398 18 C 2.197680 3.502945 4.212846 3.764462 4.637826 19 H 2.530004 4.196001 4.658472 4.041762 4.973846 20 H 2.502851 4.171232 5.147103 4.597756 5.546221 21 C 3.503357 2.198863 3.765772 4.209564 4.637001 22 H 4.178354 2.502777 4.601552 5.147870 5.548872 23 H 4.190052 2.533090 4.034325 4.647299 4.964254 16 17 18 19 20 16 H 0.000000 17 H 1.800484 0.000000 18 C 5.355093 5.322377 0.000000 19 H 5.821875 5.466606 1.097322 0.000000 20 H 6.156355 6.301900 1.094136 1.760706 0.000000 21 C 5.354561 5.321600 1.555519 2.199783 2.196472 22 H 6.160464 6.303488 2.198141 2.922749 2.334428 23 H 5.813201 5.456455 2.199381 2.336073 2.926456 21 22 23 21 C 0.000000 22 H 1.093953 0.000000 23 H 1.097566 1.760664 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 -0.728025 0.659547 1.478254 2 6 0 -0.757690 1.297608 0.108408 3 6 0 -0.759349 -1.298776 0.093463 4 6 0 -0.729335 -0.677247 1.470633 5 1 0 -0.690895 1.262812 2.380833 6 1 0 -0.693515 -1.291164 2.366005 7 6 0 0.465344 0.782800 -0.688629 8 1 0 0.441083 1.189774 -1.709960 9 6 0 0.462820 -0.772788 -0.695294 10 1 0 0.437890 -1.171064 -1.720117 11 1 0 -0.753889 -2.392092 0.127756 12 1 0 -0.748712 2.390601 0.155755 13 8 0 1.688448 1.143427 -0.056077 14 8 0 1.683768 -1.143986 -0.063662 15 6 0 2.507861 -0.002369 0.020934 16 1 0 3.022962 -0.006804 0.988647 17 1 0 3.249343 -0.001025 -0.797539 18 6 0 -2.014951 -0.772589 -0.657566 19 1 0 -2.018875 -1.160148 -1.684162 20 1 0 -2.912791 -1.160681 -0.167258 21 6 0 -2.012210 0.782920 -0.652906 22 1 0 -2.911640 1.173746 -0.168124 23 1 0 -2.005476 1.175878 -1.677694 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0699659 1.1437458 1.0354842 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 673.6364830997 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= 8.66D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo Product\EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001002 0.003939 0.000161 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.586461707 A.U. after 10 cycles NFock= 10 Conv=0.97D-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 -0.000542102 0.001086624 0.000032167 2 6 0.000840831 -0.001040447 0.000493784 3 6 -0.000051076 0.002154777 0.000988101 4 6 -0.000375857 -0.001034224 0.000152466 5 1 -0.000044396 -0.000086798 0.000097776 6 1 -0.000036658 0.000108564 0.000165313 7 6 -0.000208601 -0.000378633 -0.000121831 8 1 0.000355285 0.000009860 -0.000191707 9 6 0.000480736 -0.001049600 -0.001021651 10 1 0.000673684 0.000170313 -0.000319849 11 1 0.000923167 0.000048270 -0.000559531 12 1 0.000556892 -0.000035434 -0.000416656 13 8 -0.000740205 0.000122404 0.001849643 14 8 -0.000690452 0.000125698 0.001583276 15 6 0.000344508 -0.000010209 -0.001294955 16 1 0.000278111 0.000034073 -0.000525914 17 1 -0.000292098 0.000013663 -0.000558262 18 6 -0.000935904 -0.000181341 0.000085739 19 1 -0.000083126 -0.000014604 -0.000133770 20 1 -0.000023157 -0.000171656 -0.000264518 21 6 -0.000159839 0.000078372 0.000048032 22 1 -0.000102380 0.000029357 -0.000106922 23 1 -0.000167365 0.000020972 0.000019269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154777 RMS 0.000614580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847430 RMS 0.000283482 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 5 6 7 DE= -5.61D-04 DEPred=-3.84D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 2.5737D+00 7.3748D-01 Trust test= 1.46D+00 RLast= 2.46D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00407 0.00598 0.01245 0.02110 0.02206 Eigenvalues --- 0.02311 0.02657 0.03041 0.03434 0.03965 Eigenvalues --- 0.04363 0.04766 0.04836 0.05148 0.05177 Eigenvalues --- 0.05247 0.05365 0.06069 0.07036 0.07113 Eigenvalues --- 0.07797 0.07869 0.07924 0.08263 0.08590 Eigenvalues --- 0.09014 0.09834 0.09987 0.10639 0.11517 Eigenvalues --- 0.11879 0.12258 0.13463 0.15976 0.16226 Eigenvalues --- 0.16334 0.18710 0.19345 0.20193 0.22315 Eigenvalues --- 0.24775 0.28183 0.30018 0.31831 0.33181 Eigenvalues --- 0.33825 0.33830 0.33870 0.33878 0.34395 Eigenvalues --- 0.34943 0.34990 0.35153 0.35164 0.35819 Eigenvalues --- 0.35856 0.38912 0.39767 0.41087 0.42898 Eigenvalues --- 0.43472 0.44844 0.47127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.35047486D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91245 -0.91245 Iteration 1 RMS(Cart)= 0.04608837 RMS(Int)= 0.00202297 Iteration 2 RMS(Cart)= 0.00241156 RMS(Int)= 0.00065395 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00065395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85623 -0.00019 -0.00415 -0.00185 -0.00585 2.85038 R2 2.52622 0.00032 -0.00620 0.00700 0.00104 2.52726 R3 2.05273 0.00004 0.00024 0.00018 0.00042 2.05315 R4 2.92518 -0.00021 -0.00185 0.00119 -0.00080 2.92438 R5 2.06746 -0.00007 -0.00118 0.00025 -0.00093 2.06653 R6 2.93870 0.00039 0.00308 0.00207 0.00521 2.94391 R7 2.85580 0.00011 -0.00464 -0.00164 -0.00623 2.84957 R8 2.92297 0.00024 -0.00285 0.00418 0.00114 2.92411 R9 2.06711 -0.00003 -0.00259 0.00051 -0.00207 2.06504 R10 2.93818 0.00063 0.00381 0.00245 0.00636 2.94453 R11 2.05265 0.00007 0.00032 0.00041 0.00073 2.05338 R12 2.07813 0.00019 -0.00086 0.00067 -0.00019 2.07794 R13 2.93967 -0.00020 -0.00273 -0.00149 -0.00448 2.93518 R14 2.68990 -0.00009 -0.00025 0.00063 0.00043 2.69033 R15 2.07828 0.00028 0.00158 0.00069 0.00227 2.08054 R16 2.69076 -0.00023 -0.00278 -0.00024 -0.00296 2.68780 R17 2.66593 -0.00006 -0.00088 -0.00107 -0.00212 2.66382 R18 2.66550 -0.00010 -0.00106 -0.00016 -0.00140 2.66410 R19 2.07166 -0.00037 -0.00138 -0.00167 -0.00305 2.06861 R20 2.08701 0.00017 0.00072 0.00103 0.00175 2.08876 R21 2.07364 0.00013 0.00003 0.00051 0.00054 2.07418 R22 2.06762 -0.00002 0.00024 -0.00028 -0.00004 2.06758 R23 2.93950 -0.00022 -0.00248 0.00295 0.00071 2.94022 R24 2.06727 0.00006 -0.00016 0.00008 -0.00008 2.06719 R25 2.07410 -0.00002 -0.00008 -0.00008 -0.00016 2.07394 A1 2.00089 -0.00024 0.00394 -0.00072 0.00309 2.00398 A2 2.11681 0.00025 -0.00450 0.00000 -0.00567 2.11114 A3 2.16533 -0.00001 0.00244 0.00085 0.00211 2.16744 A4 1.88679 0.00045 0.00347 0.00461 0.00813 1.89492 A5 1.96314 -0.00003 0.00005 0.00235 0.00229 1.96543 A6 1.89633 -0.00011 -0.00603 -0.00420 -0.01016 1.88616 A7 1.92629 -0.00038 0.00163 -0.00501 -0.00333 1.92296 A8 1.84964 0.00013 -0.00377 0.00082 -0.00316 1.84648 A9 1.93741 -0.00004 0.00433 0.00143 0.00590 1.94331 A10 1.88510 0.00052 0.00353 0.00438 0.00788 1.89298 A11 1.96319 0.00006 0.00259 0.00185 0.00435 1.96754 A12 1.89340 -0.00014 -0.00638 -0.00099 -0.00736 1.88604 A13 1.93042 -0.00073 0.00423 -0.00644 -0.00216 1.92827 A14 1.85114 0.00033 -0.00837 -0.00093 -0.00947 1.84167 A15 1.93631 -0.00001 0.00366 0.00210 0.00589 1.94220 A16 2.00037 -0.00022 0.00353 -0.00129 0.00227 2.00264 A17 2.16572 -0.00009 0.00042 0.00049 0.00003 2.16575 A18 2.11693 0.00030 -0.00256 0.00094 -0.00250 2.11443 A19 1.91527 -0.00001 -0.00065 -0.00065 -0.00137 1.91390 A20 1.91081 0.00023 -0.00039 0.00073 0.00042 1.91123 A21 1.94533 -0.00010 -0.00264 -0.00170 -0.00352 1.94181 A22 1.94557 -0.00005 -0.00008 0.00183 0.00181 1.94738 A23 1.91550 -0.00018 0.00710 0.00037 0.00765 1.92315 A24 1.83035 0.00012 -0.00345 -0.00055 -0.00513 1.82522 A25 1.91681 -0.00049 0.00541 -0.00073 0.00477 1.92158 A26 1.91147 0.00039 -0.01132 0.00115 -0.01025 1.90122 A27 1.94193 0.00019 -0.00442 0.00035 -0.00322 1.93871 A28 1.94568 0.00008 0.00153 0.00128 0.00290 1.94858 A29 1.83113 0.00011 0.00101 -0.00349 -0.00360 1.82753 A30 1.91600 -0.00030 0.00847 0.00128 0.00989 1.92589 A31 1.89397 -0.00047 -0.00794 -0.01215 -0.02427 1.86970 A32 1.89293 -0.00040 -0.00979 -0.00999 -0.02389 1.86903 A33 1.89096 0.00028 -0.00530 -0.00699 -0.01593 1.87503 A34 1.90116 -0.00020 -0.00106 0.00045 0.00033 1.90149 A35 1.92679 0.00000 0.00285 0.00121 0.00490 1.93169 A36 1.90095 -0.00016 -0.00099 0.00141 0.00135 1.90230 A37 1.92708 0.00001 0.00207 0.00188 0.00480 1.93188 A38 1.91637 0.00007 0.00227 0.00193 0.00413 1.92050 A39 1.91268 0.00013 -0.00360 -0.00035 -0.00393 1.90875 A40 1.90305 0.00016 0.00354 0.00047 0.00402 1.90707 A41 1.91299 -0.00035 0.00305 -0.00203 0.00095 1.91394 A42 1.86610 -0.00016 0.00109 -0.00143 -0.00034 1.86576 A43 1.93477 -0.00009 -0.00230 0.00018 -0.00209 1.93268 A44 1.93350 0.00032 -0.00179 0.00318 0.00137 1.93487 A45 1.91119 -0.00003 0.00051 0.00055 0.00096 1.91215 A46 1.90507 0.00004 -0.00243 -0.00122 -0.00363 1.90144 A47 1.91097 0.00008 0.00192 0.00024 0.00219 1.91316 A48 1.93600 0.00017 -0.00057 0.00067 0.00012 1.93612 A49 1.93397 -0.00018 -0.00130 0.00089 -0.00038 1.93359 A50 1.86596 -0.00008 0.00190 -0.00120 0.00069 1.86665 D1 -1.00340 0.00014 0.00186 0.00348 0.00564 -0.99776 D2 -3.13467 0.00033 -0.00262 0.00508 0.00267 -3.13200 D3 0.99642 0.00047 -0.00385 0.00469 0.00089 0.99732 D4 2.12020 -0.00008 0.04810 0.01180 0.05991 2.18010 D5 -0.01107 0.00011 0.04362 0.01341 0.05694 0.04586 D6 -2.16317 0.00026 0.04239 0.01301 0.05516 -2.10801 D7 0.00065 -0.00001 0.00790 -0.00136 0.00658 0.00723 D8 3.12315 -0.00022 0.04681 0.00754 0.05441 -3.10563 D9 -3.12238 0.00021 -0.03950 -0.00993 -0.04958 3.11122 D10 0.00012 0.00000 -0.00058 -0.00104 -0.00175 -0.00163 D11 3.08969 0.00015 -0.01054 0.00090 -0.00972 3.07997 D12 0.94912 0.00007 -0.00977 -0.00143 -0.01136 0.93776 D13 -1.06790 -0.00015 -0.00377 -0.00021 -0.00333 -1.07123 D14 -1.03975 0.00016 -0.00717 0.00366 -0.00362 -1.04336 D15 3.10287 0.00008 -0.00639 0.00134 -0.00526 3.09761 D16 1.08585 -0.00014 -0.00040 0.00256 0.00277 1.08862 D17 1.05929 -0.00001 -0.00334 0.00312 -0.00025 1.05904 D18 -1.08127 -0.00009 -0.00256 0.00079 -0.00189 -1.08317 D19 -3.09829 -0.00031 0.00343 0.00201 0.00614 -3.09215 D20 -0.94081 -0.00050 -0.00332 -0.00631 -0.00965 -0.95045 D21 1.18162 -0.00028 -0.00524 -0.00590 -0.01118 1.17045 D22 -3.06446 -0.00032 -0.00325 -0.00791 -0.01118 -3.07565 D23 1.08314 0.00004 -0.00417 -0.00256 -0.00671 1.07643 D24 -3.07762 0.00025 -0.00610 -0.00216 -0.00824 -3.08586 D25 -1.04052 0.00022 -0.00411 -0.00416 -0.00825 -1.04877 D26 -3.10826 -0.00036 -0.00211 -0.00731 -0.00940 -3.11767 D27 -0.98583 -0.00015 -0.00404 -0.00691 -0.01093 -0.99677 D28 1.05126 -0.00018 -0.00205 -0.00892 -0.01094 1.04032 D29 1.00065 0.00006 -0.01483 -0.00193 -0.01702 0.98363 D30 -2.12244 0.00027 -0.05265 -0.01055 -0.06334 -2.18578 D31 3.13599 -0.00045 -0.00542 -0.00581 -0.01135 3.12464 D32 0.01290 -0.00024 -0.04325 -0.01443 -0.05767 -0.04477 D33 -0.99856 -0.00052 -0.00357 -0.00261 -0.00621 -1.00477 D34 2.16154 -0.00031 -0.04139 -0.01122 -0.05252 2.10901 D35 -0.95047 -0.00003 0.00741 0.00212 0.00976 -0.94072 D36 -3.09263 -0.00006 0.00937 0.00024 0.00978 -3.08284 D37 1.06914 -0.00007 0.00934 -0.00238 0.00634 1.07549 D38 -3.10579 0.00002 -0.00079 0.00102 0.00044 -3.10536 D39 1.03524 -0.00001 0.00117 -0.00086 0.00046 1.03570 D40 -1.08617 -0.00003 0.00114 -0.00348 -0.00298 -1.08915 D41 1.07649 0.00023 -0.00251 0.00262 0.00023 1.07672 D42 -1.06566 0.00020 -0.00054 0.00074 0.00025 -1.06541 D43 3.09611 0.00019 -0.00057 -0.00188 -0.00319 3.09292 D44 3.07589 0.00025 -0.00976 -0.00056 -0.01028 3.06560 D45 -1.17022 0.00022 -0.00844 -0.00221 -0.01062 -1.18084 D46 0.94899 0.00050 -0.00656 0.00074 -0.00580 0.94320 D47 1.05454 -0.00046 -0.00640 -0.00470 -0.01113 1.04341 D48 3.09162 -0.00049 -0.00508 -0.00635 -0.01147 3.08015 D49 -1.07235 -0.00021 -0.00320 -0.00340 -0.00664 -1.07899 D50 -1.04254 0.00022 -0.00845 0.00247 -0.00600 -1.04853 D51 0.99454 0.00019 -0.00714 0.00082 -0.00634 0.98821 D52 3.11376 0.00047 -0.00525 0.00377 -0.00151 3.11225 D53 0.00125 0.00000 0.00327 -0.00077 0.00253 0.00377 D54 2.12305 0.00021 -0.00632 0.00104 -0.00525 2.11780 D55 -2.08738 -0.00005 0.00515 0.00116 0.00593 -2.08145 D56 -2.12118 -0.00011 0.00441 -0.00165 0.00277 -2.11841 D57 0.00062 0.00010 -0.00518 0.00016 -0.00500 -0.00438 D58 2.07338 -0.00015 0.00629 0.00029 0.00617 2.07955 D59 2.09038 0.00006 -0.00197 -0.00271 -0.00424 2.08613 D60 -2.07100 0.00027 -0.01156 -0.00090 -0.01202 -2.08302 D61 0.00175 0.00002 -0.00009 -0.00078 -0.00084 0.00091 D62 2.29508 0.00071 0.03331 0.04393 0.07648 2.37157 D63 -1.86263 0.00050 0.03559 0.04223 0.07764 -1.78499 D64 0.22917 0.00042 0.03719 0.04426 0.08078 0.30995 D65 -2.30378 -0.00005 -0.04168 -0.04032 -0.08124 -2.38502 D66 -0.23201 -0.00046 -0.03692 -0.04306 -0.07933 -0.31134 D67 1.86063 -0.00046 -0.03026 -0.04287 -0.07286 1.78777 D68 -0.38643 -0.00082 -0.06288 -0.07404 -0.13665 -0.52307 D69 -2.45193 -0.00067 -0.05805 -0.07201 -0.12949 -2.58142 D70 1.72578 -0.00063 -0.06194 -0.07542 -0.13787 1.58791 D71 0.38741 0.00085 0.06240 0.07401 0.13612 0.52352 D72 2.45304 0.00067 0.05753 0.07137 0.12830 2.58135 D73 -1.72462 0.00067 0.06098 0.07581 0.13728 -1.58734 D74 -0.00522 -0.00006 0.00783 0.00383 0.01166 0.00644 D75 -2.10892 -0.00019 0.01089 0.00456 0.01547 -2.09345 D76 2.10455 -0.00009 0.00972 0.00506 0.01478 2.11933 D77 -2.11882 0.00007 0.01180 0.00549 0.01728 -2.10154 D78 2.06066 -0.00006 0.01486 0.00622 0.02109 2.08175 D79 -0.00905 0.00004 0.01369 0.00671 0.02040 0.01135 D80 2.09557 0.00012 0.01306 0.00512 0.01817 2.11373 D81 -0.00814 -0.00002 0.01613 0.00585 0.02198 0.01384 D82 -2.07785 0.00009 0.01496 0.00635 0.02128 -2.05656 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.258826 0.001800 NO RMS Displacement 0.046506 0.001200 NO Predicted change in Energy=-3.872180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831287 0.610130 1.425429 2 6 0 -0.748710 1.261732 0.067588 3 6 0 -0.667387 -1.338496 0.037448 4 6 0 -0.794571 -0.726641 1.409780 5 1 0 -0.947302 1.207135 2.325743 6 1 0 -0.875773 -1.348543 2.297110 7 6 0 0.551315 0.790329 -0.627043 8 1 0 0.598571 1.205209 -1.644272 9 6 0 0.598489 -0.762126 -0.640582 10 1 0 0.665931 -1.157446 -1.665923 11 1 0 -0.623450 -2.430054 0.064210 12 1 0 -0.772128 2.353634 0.123098 13 8 0 1.702764 1.177335 0.115385 14 8 0 1.769320 -1.094304 0.095495 15 6 0 2.568881 0.065641 0.147583 16 1 0 3.123209 0.074157 1.091473 17 1 0 3.272010 0.093853 -0.704801 18 6 0 -1.865627 -0.841763 -0.825917 19 1 0 -1.752354 -1.212038 -1.852957 20 1 0 -2.793985 -1.268460 -0.434550 21 6 0 -1.917902 0.713094 -0.803553 22 1 0 -2.866274 1.066293 -0.388241 23 1 0 -1.842409 1.119991 -1.820018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508355 0.000000 3 C 2.398019 2.601674 0.000000 4 C 1.337366 2.399418 1.507925 0.000000 5 H 1.086481 2.267528 3.434368 2.145182 0.000000 6 H 2.144342 3.435178 2.269272 1.086605 2.556839 7 C 2.481270 1.547514 2.541393 2.874240 3.337443 8 H 3.438266 2.179180 3.301706 3.872999 4.260369 9 C 2.862821 2.532282 1.547374 2.479084 3.881565 10 H 3.862958 3.295253 2.170711 3.431998 4.911941 11 H 3.337488 3.693912 1.092770 2.177489 4.295178 12 H 2.177011 1.093563 3.694608 3.338286 2.489336 13 O 2.908497 2.453392 3.457324 3.396655 3.451003 14 O 3.381860 3.448501 2.449600 2.904490 4.201270 15 C 3.672942 3.527527 3.529471 3.678813 4.290796 16 H 4.004601 4.177371 4.180331 4.011433 4.401831 17 H 4.652039 4.257548 4.256924 4.656366 5.312832 18 C 2.871656 2.543727 1.558179 2.481685 3.869660 19 H 3.862185 3.288667 2.183295 3.434882 4.895104 20 H 3.292538 3.291985 2.179474 2.773587 4.142225 21 C 2.481873 1.557852 2.545602 2.869417 3.313403 22 H 2.763812 2.174869 3.286233 3.277110 3.326861 23 H 3.437332 2.186167 3.297729 3.865180 4.242187 6 7 8 9 10 6 H 0.000000 7 C 3.893844 0.000000 8 H 4.922380 1.099597 0.000000 9 C 3.338767 1.553231 2.208575 0.000000 10 H 4.256641 2.210483 2.363714 1.100977 0.000000 11 H 2.493827 3.496966 4.198497 2.184456 2.505074 12 H 4.294553 2.181315 2.514217 3.488518 4.194793 13 O 4.217681 1.423660 2.077597 2.356357 3.114366 14 O 3.450836 2.357422 3.112105 1.422321 2.079434 15 C 4.299538 2.279428 2.896806 2.277905 2.899304 16 H 4.412425 3.175034 3.890678 3.173893 3.893365 17 H 5.319406 2.809503 3.043846 2.807943 3.046498 18 C 3.315107 2.923163 3.306368 2.472359 2.685899 19 H 4.243828 3.289259 3.378384 2.683046 2.426122 20 H 3.338849 3.932772 4.369428 3.436234 3.674184 21 C 3.866586 2.476722 2.698448 2.921482 3.304360 22 H 4.123668 3.437019 3.688097 3.925733 4.365085 23 H 4.896814 2.694769 2.448782 3.300215 3.391495 11 12 13 14 15 11 H 0.000000 12 H 4.786360 0.000000 13 O 4.292685 2.740224 0.000000 14 O 2.740540 4.283456 2.272700 0.000000 15 C 4.052953 4.049426 1.409630 1.409782 0.000000 16 H 4.622099 4.615995 2.046317 2.047019 1.094659 17 H 4.704901 4.706068 2.075854 2.076118 1.105325 18 C 2.204087 3.508124 4.206687 3.758406 4.629897 19 H 2.536437 4.192810 4.639106 4.026477 4.930284 20 H 2.511829 4.185504 5.148310 4.597286 5.556892 21 C 3.508275 2.205188 3.764198 4.203639 4.631963 22 H 4.178446 2.510810 4.598052 5.137209 5.552417 23 H 4.199880 2.538322 4.039471 4.649396 4.943945 16 17 18 19 20 16 H 0.000000 17 H 1.802534 0.000000 18 C 5.422525 5.223539 0.000000 19 H 5.839099 5.316752 1.097609 0.000000 20 H 6.256561 6.222960 1.094115 1.760698 0.000000 21 C 5.423298 5.227657 1.555895 2.198814 2.197780 22 H 6.248824 6.222892 2.198530 2.928652 2.336331 23 H 5.850463 5.334225 2.199376 2.333999 2.920568 21 22 23 21 C 0.000000 22 H 1.093912 0.000000 23 H 1.097482 1.761014 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 -0.769847 0.660897 1.470857 2 6 0 -0.753946 1.299998 0.104682 3 6 0 -0.758873 -1.301644 0.092885 4 6 0 -0.777468 -0.676435 1.464965 5 1 0 -0.808212 1.267624 2.371330 6 1 0 -0.821370 -1.289162 2.361262 7 6 0 0.482667 0.781327 -0.667696 8 1 0 0.477641 1.187364 -1.689568 9 6 0 0.478637 -0.771896 -0.670204 10 1 0 0.467019 -1.176323 -1.694144 11 1 0 -0.748628 -2.393845 0.126635 12 1 0 -0.738410 2.392439 0.151710 13 8 0 1.691495 1.135434 -0.004257 14 8 0 1.683128 -1.137248 -0.007848 15 6 0 2.521479 -0.003866 -0.017688 16 1 0 3.135487 -0.007020 0.888548 17 1 0 3.168739 -0.004686 -0.913678 18 6 0 -1.993585 -0.771812 -0.696220 19 1 0 -1.958792 -1.152726 -1.725025 20 1 0 -2.908096 -1.165051 -0.242214 21 6 0 -1.993996 0.784040 -0.684599 22 1 0 -2.901702 1.171081 -0.212462 23 1 0 -1.971068 1.181175 -1.707450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0741690 1.1412944 1.0340022 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 673.8274578124 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= 8.62D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo Product\EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000177 0.006877 0.000350 Ang= 0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.586922798 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 -0.002366694 0.000463156 0.001314231 2 6 0.001549482 -0.002134196 -0.001661275 3 6 -0.000091969 0.004648460 -0.001131046 4 6 -0.001686200 -0.000356569 0.001740702 5 1 0.001224641 -0.000514438 0.000396147 6 1 0.001250519 0.000451872 0.000254102 7 6 -0.002035292 0.001450020 0.001185595 8 1 0.000856510 0.000073434 -0.000373500 9 6 -0.001823524 -0.004439330 -0.000933071 10 1 0.001728019 0.000687554 -0.000002323 11 1 0.000457722 -0.000536597 -0.000553148 12 1 -0.000099188 0.000207444 -0.000432774 13 8 0.000577744 0.000943329 0.000560575 14 8 0.001537935 -0.000503183 0.000602591 15 6 0.000004688 -0.000035730 0.000180335 16 1 0.000194782 -0.000049637 -0.000404933 17 1 -0.000422351 -0.000033812 -0.000444582 18 6 -0.000392116 -0.000877361 -0.000245644 19 1 -0.000325503 0.000017753 -0.000074486 20 1 0.000097694 -0.000123232 -0.000048007 21 6 0.000099064 0.000676952 0.000324194 22 1 -0.000206035 -0.000050152 -0.000236499 23 1 -0.000129930 0.000034263 -0.000017184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004648460 RMS 0.001165902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001626993 RMS 0.000450594 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -4.61D-04 DEPred=-3.87D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 2.5737D+00 1.2687D+00 Trust test= 1.19D+00 RLast= 4.23D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00389 0.00589 0.01245 0.02110 0.02209 Eigenvalues --- 0.02345 0.02656 0.03036 0.03454 0.03965 Eigenvalues --- 0.04438 0.04769 0.04841 0.05138 0.05168 Eigenvalues --- 0.05248 0.05329 0.06081 0.07030 0.07162 Eigenvalues --- 0.07828 0.07876 0.07940 0.08465 0.08674 Eigenvalues --- 0.09082 0.09770 0.10023 0.10676 0.11508 Eigenvalues --- 0.11763 0.12161 0.13289 0.15961 0.16231 Eigenvalues --- 0.16366 0.18560 0.19305 0.20118 0.22246 Eigenvalues --- 0.24684 0.28168 0.30129 0.31726 0.33179 Eigenvalues --- 0.33825 0.33829 0.33870 0.33877 0.34381 Eigenvalues --- 0.34943 0.35030 0.35153 0.35171 0.35824 Eigenvalues --- 0.35862 0.39061 0.39370 0.41094 0.42803 Eigenvalues --- 0.43251 0.45170 0.47501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-7.75889377D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39796 -1.30591 0.90794 Iteration 1 RMS(Cart)= 0.00703861 RMS(Int)= 0.00041845 Iteration 2 RMS(Cart)= 0.00006574 RMS(Int)= 0.00041408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85038 0.00131 0.00180 0.00182 0.00347 2.85385 R2 2.52726 -0.00069 0.00658 -0.00901 -0.00266 2.52459 R3 2.05315 -0.00009 -0.00007 -0.00025 -0.00032 2.05283 R4 2.92438 -0.00067 0.00152 -0.00546 -0.00385 2.92053 R5 2.06653 0.00019 0.00080 -0.00002 0.00078 2.06732 R6 2.94391 0.00011 -0.00099 0.00055 -0.00046 2.94346 R7 2.84957 0.00163 0.00214 0.00174 0.00383 2.85340 R8 2.92411 -0.00020 0.00329 -0.00743 -0.00401 2.92010 R9 2.06504 0.00054 0.00175 0.00011 0.00186 2.06690 R10 2.94453 0.00022 -0.00126 0.00065 -0.00065 2.94389 R11 2.05338 -0.00014 -0.00003 -0.00054 -0.00057 2.05281 R12 2.07794 0.00041 0.00078 0.00040 0.00118 2.07912 R13 2.93518 0.00116 0.00093 0.00389 0.00501 2.94019 R14 2.69033 0.00071 0.00042 0.00183 0.00220 2.69252 R15 2.08054 -0.00014 -0.00067 0.00003 -0.00064 2.07990 R16 2.68780 0.00119 0.00159 0.00194 0.00351 2.69130 R17 2.66382 0.00054 0.00003 0.00063 0.00076 2.66458 R18 2.66410 0.00019 0.00050 -0.00057 0.00005 2.66415 R19 2.06861 -0.00025 0.00016 -0.00082 -0.00066 2.06794 R20 2.08876 0.00007 -0.00002 0.00018 0.00016 2.08892 R21 2.07418 0.00003 0.00018 -0.00026 -0.00008 2.07410 R22 2.06758 -0.00005 -0.00025 -0.00001 -0.00026 2.06732 R23 2.94022 0.00009 0.00275 -0.00265 0.00001 2.94023 R24 2.06719 0.00007 0.00013 -0.00003 0.00009 2.06729 R25 2.07394 0.00002 0.00001 0.00010 0.00012 2.07406 A1 2.00398 -0.00041 -0.00269 -0.00032 -0.00284 2.00114 A2 2.11114 0.00087 0.00223 0.00213 0.00555 2.11670 A3 2.16744 -0.00043 -0.00159 -0.00175 -0.00214 2.16530 A4 1.89492 0.00022 -0.00022 0.00061 0.00037 1.89529 A5 1.96543 -0.00012 0.00086 -0.00028 0.00068 1.96612 A6 1.88616 0.00012 0.00195 -0.00028 0.00159 1.88775 A7 1.92296 -0.00032 -0.00294 0.00050 -0.00248 1.92048 A8 1.84648 0.00044 0.00249 0.00113 0.00375 1.85023 A9 1.94331 -0.00028 -0.00196 -0.00156 -0.00359 1.93971 A10 1.89298 0.00040 -0.00038 0.00228 0.00198 1.89497 A11 1.96754 -0.00005 -0.00084 0.00015 -0.00062 1.96692 A12 1.88604 0.00008 0.00342 -0.00131 0.00208 1.88812 A13 1.92827 -0.00092 -0.00507 -0.00177 -0.00685 1.92141 A14 1.84167 0.00080 0.00456 0.00174 0.00637 1.84804 A15 1.94220 -0.00023 -0.00130 -0.00090 -0.00228 1.93992 A16 2.00264 -0.00024 -0.00261 0.00052 -0.00210 2.00054 A17 2.16575 -0.00032 -0.00041 -0.00148 -0.00101 2.16474 A18 2.11443 0.00058 0.00155 0.00103 0.00345 2.11789 A19 1.91390 0.00020 0.00011 0.00340 0.00353 1.91744 A20 1.91123 0.00025 0.00055 0.00051 0.00103 1.91225 A21 1.94181 0.00025 0.00122 0.00103 0.00177 1.94357 A22 1.94738 -0.00029 0.00080 -0.00244 -0.00168 1.94570 A23 1.92315 -0.00046 -0.00402 -0.00034 -0.00446 1.91869 A24 1.82522 0.00004 0.00139 -0.00244 -0.00040 1.82482 A25 1.92158 -0.00099 -0.00349 -0.00288 -0.00641 1.91517 A26 1.90122 0.00107 0.00719 0.00427 0.01150 1.91272 A27 1.93871 0.00076 0.00312 0.00163 0.00424 1.94295 A28 1.94858 -0.00021 -0.00037 -0.00221 -0.00264 1.94594 A29 1.82753 0.00005 -0.00244 0.00105 -0.00072 1.82681 A30 1.92589 -0.00074 -0.00449 -0.00208 -0.00666 1.91924 A31 1.86970 -0.00044 -0.00175 -0.00518 -0.00442 1.86528 A32 1.86903 -0.00057 0.00023 -0.00717 -0.00450 1.86453 A33 1.87503 0.00082 -0.00106 0.00075 0.00184 1.87687 A34 1.90149 -0.00004 0.00119 0.00298 0.00356 1.90505 A35 1.93169 -0.00035 -0.00089 -0.00278 -0.00413 1.92756 A36 1.90230 -0.00016 0.00152 0.00156 0.00255 1.90485 A37 1.93188 -0.00038 -0.00015 -0.00432 -0.00501 1.92687 A38 1.92050 0.00013 -0.00061 0.00194 0.00137 1.92187 A39 1.90875 0.00021 0.00202 0.00090 0.00289 1.91164 A40 1.90707 0.00011 -0.00192 0.00054 -0.00140 1.90568 A41 1.91394 -0.00039 -0.00265 0.00009 -0.00250 1.91144 A42 1.86576 -0.00016 -0.00122 0.00091 -0.00031 1.86545 A43 1.93268 -0.00003 0.00146 -0.00092 0.00052 1.93320 A44 1.93487 0.00026 0.00233 -0.00146 0.00088 1.93575 A45 1.91215 -0.00010 -0.00012 -0.00181 -0.00185 1.91030 A46 1.90144 0.00008 0.00098 0.00086 0.00182 1.90326 A47 1.91316 0.00017 -0.00104 0.00177 0.00071 1.91387 A48 1.93612 0.00013 0.00062 -0.00023 0.00036 1.93648 A49 1.93359 -0.00016 0.00114 -0.00129 -0.00017 1.93342 A50 1.86665 -0.00011 -0.00162 0.00083 -0.00078 1.86587 D1 -0.99776 -0.00021 0.00040 -0.00024 -0.00005 -0.99781 D2 -3.13200 0.00013 0.00367 -0.00112 0.00238 -3.12962 D3 0.99732 0.00048 0.00419 0.00125 0.00536 1.00268 D4 2.18010 -0.00084 -0.02402 -0.00194 -0.02591 2.15419 D5 0.04586 -0.00050 -0.02075 -0.00281 -0.02348 0.02238 D6 -2.10801 -0.00015 -0.02023 -0.00045 -0.02050 -2.12851 D7 0.00723 -0.00008 -0.00524 0.00154 -0.00374 0.00349 D8 -3.10563 -0.00063 -0.02493 -0.00082 -0.02582 -3.13145 D9 3.11122 0.00060 0.01957 0.00339 0.02312 3.13434 D10 -0.00163 0.00005 -0.00012 0.00103 0.00104 -0.00059 D11 3.07997 0.00039 0.00662 -0.00135 0.00529 3.08526 D12 0.93776 0.00045 0.00519 -0.00086 0.00441 0.94217 D13 -1.07123 0.00011 0.00243 0.00123 0.00326 -1.06797 D14 -1.04336 0.00017 0.00570 -0.00097 0.00478 -1.03858 D15 3.09761 0.00023 0.00427 -0.00047 0.00390 3.10151 D16 1.08862 -0.00011 0.00150 0.00161 0.00275 1.09137 D17 1.05904 -0.00008 0.00322 -0.00190 0.00135 1.06040 D18 -1.08317 -0.00002 0.00179 -0.00140 0.00047 -1.08270 D19 -3.09215 -0.00036 -0.00097 0.00068 -0.00068 -3.09283 D20 -0.95045 -0.00052 -0.00054 -0.00188 -0.00237 -0.95282 D21 1.17045 -0.00037 0.00077 -0.00275 -0.00193 1.16852 D22 -3.07565 -0.00036 -0.00122 -0.00026 -0.00143 -3.07708 D23 1.07643 0.00001 0.00148 -0.00074 0.00072 1.07714 D24 -3.08586 0.00016 0.00279 -0.00161 0.00115 -3.08471 D25 -1.04877 0.00017 0.00080 0.00088 0.00165 -1.04712 D26 -3.11767 -0.00026 -0.00164 -0.00031 -0.00196 -3.11962 D27 -0.99677 -0.00012 -0.00034 -0.00118 -0.00152 -0.99829 D28 1.04032 -0.00010 -0.00232 0.00131 -0.00102 1.03930 D29 0.98363 0.00073 0.00798 0.00048 0.00864 0.99226 D30 -2.18578 0.00125 0.02718 0.00271 0.02998 -2.15579 D31 3.12464 -0.00019 0.00088 -0.00005 0.00092 3.12556 D32 -0.04477 0.00033 0.02008 0.00219 0.02227 -0.02250 D33 -1.00477 -0.00045 0.00108 -0.00203 -0.00090 -1.00568 D34 2.10901 0.00006 0.02029 0.00020 0.02044 2.12946 D35 -0.94072 -0.00044 -0.00349 -0.00021 -0.00385 -0.94456 D36 -3.08284 -0.00025 -0.00543 0.00160 -0.00395 -3.08679 D37 1.07549 -0.00052 -0.00677 0.00031 -0.00609 1.06939 D38 -3.10536 -0.00005 0.00096 -0.00078 0.00006 -3.10529 D39 1.03570 0.00014 -0.00098 0.00103 -0.00003 1.03567 D40 -1.08915 -0.00013 -0.00232 -0.00026 -0.00218 -1.09134 D41 1.07672 0.00024 0.00258 0.00023 0.00273 1.07945 D42 -1.06541 0.00043 0.00064 0.00203 0.00263 -1.06278 D43 3.09292 0.00016 -0.00070 0.00074 0.00048 3.09340 D44 3.06560 0.00034 0.00562 -0.00044 0.00512 3.07073 D45 -1.18084 0.00034 0.00417 0.00147 0.00559 -1.17525 D46 0.94320 0.00049 0.00422 0.00006 0.00423 0.94743 D47 1.04341 -0.00056 0.00194 -0.00333 -0.00134 1.04207 D48 3.08015 -0.00056 0.00050 -0.00142 -0.00087 3.07928 D49 -1.07899 -0.00041 0.00054 -0.00282 -0.00224 -1.08123 D50 -1.04853 0.00019 0.00602 -0.00176 0.00428 -1.04426 D51 0.98821 0.00018 0.00458 0.00015 0.00475 0.99295 D52 3.11225 0.00033 0.00462 -0.00126 0.00338 3.11563 D53 0.00377 0.00000 -0.00225 0.00072 -0.00155 0.00222 D54 2.11780 0.00054 0.00420 0.00268 0.00686 2.12466 D55 -2.08145 -0.00043 -0.00276 -0.00033 -0.00290 -2.08435 D56 -2.11841 -0.00024 -0.00328 -0.00230 -0.00560 -2.12401 D57 -0.00438 0.00030 0.00316 -0.00035 0.00281 -0.00158 D58 2.07955 -0.00066 -0.00380 -0.00336 -0.00695 2.07261 D59 2.08613 0.00044 0.00027 0.00083 0.00081 2.08695 D60 -2.08302 0.00098 0.00672 0.00278 0.00922 -2.07380 D61 0.00091 0.00001 -0.00024 -0.00023 -0.00054 0.00038 D62 2.37157 0.00039 -0.00271 0.01160 0.00933 2.38090 D63 -1.78499 0.00050 -0.00452 0.01637 0.01193 -1.77306 D64 0.30995 -0.00005 -0.00486 0.01190 0.00745 0.31740 D65 -2.38502 0.00075 0.00915 -0.00949 -0.00079 -2.38581 D66 -0.31134 0.00000 0.00516 -0.01147 -0.00665 -0.31799 D67 1.78777 -0.00060 0.00111 -0.01455 -0.01362 1.77416 D68 -0.52307 -0.00029 0.00819 -0.02184 -0.01376 -0.53684 D69 -2.58142 -0.00054 0.00623 -0.02570 -0.01975 -2.60117 D70 1.58791 -0.00045 0.00676 -0.02829 -0.02116 1.56675 D71 0.52352 0.00025 -0.00792 0.02095 0.01332 0.53684 D72 2.58135 0.00057 -0.00618 0.02573 0.01996 2.60131 D73 -1.58734 0.00039 -0.00604 0.02643 0.02015 -1.56718 D74 0.00644 -0.00010 -0.00315 0.00102 -0.00213 0.00431 D75 -2.09345 -0.00021 -0.00468 0.00128 -0.00342 -2.09687 D76 2.11933 -0.00006 -0.00379 0.00122 -0.00257 2.11677 D77 -2.10154 -0.00009 -0.00486 0.00043 -0.00443 -2.10597 D78 2.08175 -0.00021 -0.00639 0.00069 -0.00572 2.07604 D79 0.01135 -0.00005 -0.00550 0.00063 -0.00487 0.00648 D80 2.11373 -0.00005 -0.00577 0.00082 -0.00494 2.10880 D81 0.01384 -0.00016 -0.00730 0.00107 -0.00622 0.00761 D82 -2.05656 -0.00001 -0.00641 0.00102 -0.00538 -2.06194 Item Value Threshold Converged? Maximum Force 0.001627 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.033877 0.001800 NO RMS Displacement 0.007045 0.001200 NO Predicted change in Energy=-8.206038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840075 0.610105 1.427354 2 6 0 -0.752204 1.259276 0.066644 3 6 0 -0.670417 -1.334346 0.035959 4 6 0 -0.800432 -0.725170 1.411444 5 1 0 -0.937627 1.205191 2.330917 6 1 0 -0.861389 -1.345821 2.300899 7 6 0 0.550217 0.789688 -0.620147 8 1 0 0.607205 1.205182 -1.637301 9 6 0 0.599244 -0.765335 -0.636346 10 1 0 0.680046 -1.155605 -1.662291 11 1 0 -0.624841 -2.426866 0.060849 12 1 0 -0.775570 2.351761 0.118765 13 8 0 1.699733 1.176398 0.127641 14 8 0 1.769998 -1.096973 0.103675 15 6 0 2.567158 0.064947 0.148777 16 1 0 3.137756 0.072570 1.082518 17 1 0 3.254083 0.094819 -0.716771 18 6 0 -1.868435 -0.841330 -0.829229 19 1 0 -1.756973 -1.212923 -1.855945 20 1 0 -2.795722 -1.268119 -0.435808 21 6 0 -1.919902 0.713573 -0.807907 22 1 0 -2.869703 1.067934 -0.396742 23 1 0 -1.840820 1.119711 -1.824471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510191 0.000000 3 C 2.397009 2.595092 0.000000 4 C 1.335958 2.397674 1.509953 0.000000 5 H 1.086310 2.272496 3.433290 2.142556 0.000000 6 H 2.142237 3.433707 2.273006 1.086303 2.552327 7 C 2.481415 1.545476 2.536128 2.871656 3.330931 8 H 3.441053 2.180447 3.298684 3.873312 4.258317 9 C 2.867461 2.533704 1.545253 2.480756 3.879381 10 H 3.869677 3.297302 2.177097 3.438740 4.912833 11 H 3.337193 3.688347 1.093754 2.179612 4.294518 12 H 2.179434 1.093977 3.688536 3.337535 2.496898 13 O 2.908705 2.454096 3.453962 3.393367 3.436702 14 O 3.388026 3.451780 2.452868 2.907853 4.194258 15 C 3.679835 3.528644 3.528830 3.682291 4.283153 16 H 4.028771 4.191904 4.192479 4.031613 4.410224 17 H 4.650260 4.245001 4.243915 4.651964 5.300166 18 C 2.873387 2.541871 1.557838 2.484902 3.878295 19 H 3.865771 3.289024 2.185096 3.439288 4.903918 20 H 3.289932 3.288791 2.178042 2.772781 4.150246 21 C 2.484577 1.557610 2.543087 2.872057 3.325472 22 H 2.767007 2.176038 3.285580 3.281256 3.345427 23 H 3.440284 2.186522 3.294456 3.867446 4.253271 6 7 8 9 10 6 H 0.000000 7 C 3.884011 0.000000 8 H 4.916686 1.100220 0.000000 9 C 3.331339 1.555881 2.210183 0.000000 10 H 4.256652 2.210675 2.362042 1.100637 0.000000 11 H 2.498488 3.491524 4.194452 2.178337 2.507598 12 H 4.294320 2.178020 2.512067 3.489497 4.194352 13 O 4.200475 1.424822 2.075925 2.359042 3.111568 14 O 3.437138 2.360355 3.111752 1.424177 2.076071 15 C 4.286820 2.276959 2.886455 2.275626 2.886331 16 H 4.414685 3.179415 3.883801 3.178148 3.883649 17 H 5.302725 2.793398 3.014340 2.791864 3.013841 18 C 3.326613 2.924690 3.312097 2.476372 2.699539 19 H 4.254302 3.295569 3.388861 2.690635 2.445373 20 H 3.352201 3.932411 4.375010 3.437848 3.687530 21 C 3.876368 2.478414 2.704782 2.926209 3.314140 22 H 4.139662 3.438486 3.694146 3.930888 4.375666 23 H 4.904775 2.697475 2.456658 3.304384 3.399725 11 12 13 14 15 11 H 0.000000 12 H 4.781354 0.000000 13 O 4.288545 2.740197 0.000000 14 O 2.739654 4.286480 2.274583 0.000000 15 C 4.050397 4.050215 1.410034 1.409807 0.000000 16 H 4.631212 4.630081 2.048935 2.048591 1.094309 17 H 4.691443 4.693613 2.073366 2.072681 1.105411 18 C 2.202882 3.505549 4.209353 3.764818 4.631664 19 H 2.535642 4.191611 4.646750 4.036469 4.934569 20 H 2.510396 4.182355 5.148034 4.600666 5.556913 21 C 3.506320 2.202697 3.767123 4.210038 4.633537 22 H 4.178806 2.509851 4.600706 5.144324 5.555450 23 H 4.196576 2.535522 4.043449 4.655045 4.943330 16 17 18 19 20 16 H 0.000000 17 H 1.803183 0.000000 18 C 5.436169 5.208571 0.000000 19 H 5.851960 5.302697 1.097566 0.000000 20 H 6.269682 6.207792 1.093979 1.760350 0.000000 21 C 5.437324 5.211649 1.555901 2.199163 2.198322 22 H 6.266460 6.208875 2.198834 2.927413 2.337550 23 H 5.859464 5.313704 2.199308 2.334353 2.922662 21 22 23 21 C 0.000000 22 H 1.093961 0.000000 23 H 1.097545 1.760594 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 -0.774045 0.665181 1.470835 2 6 0 -0.757464 1.297124 0.099322 3 6 0 -0.757923 -1.297965 0.095535 4 6 0 -0.776746 -0.670773 1.468937 5 1 0 -0.792512 1.272377 2.371413 6 1 0 -0.797146 -1.279943 2.368131 7 6 0 0.480974 0.779534 -0.666751 8 1 0 0.482544 1.182462 -1.690533 9 6 0 0.480837 -0.776347 -0.666827 10 1 0 0.480724 -1.179579 -1.690940 11 1 0 -0.744490 -2.391064 0.130928 12 1 0 -0.743594 2.390283 0.139285 13 8 0 1.689334 1.137455 -0.002014 14 8 0 1.687709 -1.137127 -0.002315 15 6 0 2.521546 -0.000569 -0.024840 16 1 0 3.153319 -0.001308 0.868678 17 1 0 3.149597 -0.001381 -0.934501 18 6 0 -1.995385 -0.776331 -0.694050 19 1 0 -1.964398 -1.161874 -1.721205 20 1 0 -2.906981 -1.169511 -0.234493 21 6 0 -1.997343 0.779560 -0.688698 22 1 0 -2.906119 1.167991 -0.219659 23 1 0 -1.973989 1.172446 -1.713247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0743158 1.1396803 1.0332551 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 673.6564330723 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= 8.61D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo Product\EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001589 -0.000382 -0.000675 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.587160319 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 -0.001047324 0.001632955 0.000509561 2 6 0.000353260 -0.000516661 -0.000666455 3 6 -0.000245840 0.001261874 -0.000522182 4 6 -0.000622264 -0.001554434 0.000595055 5 1 0.000609038 -0.000067544 0.000098953 6 1 0.000638464 0.000044250 0.000076598 7 6 -0.000429141 0.000606777 0.000204066 8 1 0.000300519 -0.000029705 -0.000059665 9 6 -0.000647831 -0.001668632 -0.000702274 10 1 0.000578430 0.000290042 0.000022862 11 1 -0.000028197 -0.000121177 -0.000149604 12 1 -0.000098034 0.000025662 -0.000114328 13 8 0.000045580 0.000077486 0.001071997 14 8 0.000141646 0.000082469 0.001119339 15 6 0.000306324 0.000051580 -0.001154431 16 1 -0.000070993 0.000037697 -0.000178626 17 1 0.000085221 0.000068489 -0.000129074 18 6 0.000023678 -0.000461444 -0.000076683 19 1 -0.000106491 -0.000022374 -0.000002874 20 1 0.000025736 -0.000103053 -0.000000446 21 6 0.000267421 0.000312267 0.000105591 22 1 -0.000065920 -0.000000540 -0.000094904 23 1 -0.000013284 0.000054015 0.000047522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668632 RMS 0.000538163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158414 RMS 0.000200195 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.38D-04 DEPred=-8.21D-05 R= 2.89D+00 TightC=F SS= 1.41D+00 RLast= 9.39D-02 DXNew= 2.5737D+00 2.8158D-01 Trust test= 2.89D+00 RLast= 9.39D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00312 0.00570 0.01245 0.01408 0.02110 Eigenvalues --- 0.02220 0.02644 0.03028 0.03439 0.03973 Eigenvalues --- 0.04371 0.04770 0.04826 0.05136 0.05163 Eigenvalues --- 0.05252 0.05346 0.06039 0.07023 0.07168 Eigenvalues --- 0.07844 0.07863 0.07896 0.08410 0.08680 Eigenvalues --- 0.09025 0.09827 0.09999 0.10458 0.10674 Eigenvalues --- 0.11790 0.12162 0.12462 0.15982 0.16075 Eigenvalues --- 0.16399 0.17955 0.19294 0.20141 0.21910 Eigenvalues --- 0.24595 0.28158 0.29679 0.31952 0.33182 Eigenvalues --- 0.33824 0.33829 0.33869 0.33879 0.34359 Eigenvalues --- 0.34937 0.35004 0.35153 0.35166 0.35819 Eigenvalues --- 0.35849 0.39323 0.39413 0.41041 0.42628 Eigenvalues --- 0.42975 0.45896 0.46838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.08197128D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45921 0.14087 -1.32337 0.72329 Iteration 1 RMS(Cart)= 0.01535502 RMS(Int)= 0.00029234 Iteration 2 RMS(Cart)= 0.00035517 RMS(Int)= 0.00011166 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85385 0.00037 0.00137 0.00067 0.00196 2.85581 R2 2.52459 0.00116 0.00432 -0.00217 0.00202 2.52662 R3 2.05283 -0.00001 -0.00008 -0.00011 -0.00019 2.05264 R4 2.92053 -0.00016 -0.00078 -0.00275 -0.00353 2.91700 R5 2.06732 0.00002 0.00073 -0.00035 0.00038 2.06770 R6 2.94346 -0.00006 0.00048 -0.00074 -0.00025 2.94321 R7 2.85340 0.00050 0.00170 0.00057 0.00225 2.85565 R8 2.92010 0.00008 0.00111 -0.00383 -0.00269 2.91742 R9 2.06690 0.00012 0.00166 -0.00060 0.00107 2.06796 R10 2.94389 -0.00009 0.00050 -0.00118 -0.00066 2.94323 R11 2.05281 0.00000 -0.00008 -0.00021 -0.00029 2.05253 R12 2.07912 0.00006 0.00111 -0.00048 0.00063 2.07975 R13 2.94019 0.00055 0.00177 0.00282 0.00462 2.94480 R14 2.69252 0.00030 0.00146 0.00107 0.00250 2.69502 R15 2.07990 -0.00008 -0.00019 -0.00031 -0.00050 2.07940 R16 2.69130 0.00046 0.00204 0.00133 0.00338 2.69469 R17 2.66458 0.00007 -0.00023 -0.00014 -0.00034 2.66424 R18 2.66415 0.00022 0.00002 -0.00002 0.00004 2.66419 R19 2.06794 -0.00019 -0.00104 -0.00054 -0.00158 2.06636 R20 2.08892 0.00015 0.00055 0.00045 0.00100 2.08992 R21 2.07410 0.00000 0.00026 -0.00037 -0.00011 2.07399 R22 2.06732 0.00002 -0.00033 0.00027 -0.00006 2.06726 R23 2.94023 0.00039 0.00240 -0.00148 0.00098 2.94120 R24 2.06729 0.00002 0.00012 -0.00007 0.00005 2.06734 R25 2.07406 -0.00002 0.00002 -0.00006 -0.00004 2.07402 A1 2.00114 -0.00027 -0.00257 0.00029 -0.00218 1.99896 A2 2.11670 0.00024 0.00272 -0.00030 0.00311 2.11980 A3 2.16530 0.00003 -0.00165 0.00005 -0.00092 2.16438 A4 1.89529 0.00010 0.00229 -0.00211 0.00019 1.89547 A5 1.96612 -0.00015 0.00165 -0.00122 0.00048 1.96659 A6 1.88775 0.00015 -0.00059 0.00193 0.00127 1.88902 A7 1.92048 -0.00006 -0.00442 0.00282 -0.00159 1.91889 A8 1.85023 -0.00002 0.00282 -0.00099 0.00184 1.85207 A9 1.93971 -0.00001 -0.00154 -0.00048 -0.00201 1.93770 A10 1.89497 0.00007 0.00284 -0.00220 0.00069 1.89566 A11 1.96692 -0.00012 0.00027 -0.00080 -0.00048 1.96643 A12 1.88812 0.00019 0.00160 0.00061 0.00216 1.89028 A13 1.92141 -0.00016 -0.00780 0.00412 -0.00366 1.91776 A14 1.84804 0.00010 0.00388 -0.00049 0.00336 1.85140 A15 1.93992 -0.00006 -0.00041 -0.00131 -0.00172 1.93820 A16 2.00054 -0.00019 -0.00240 0.00099 -0.00139 1.99915 A17 2.16474 0.00006 -0.00078 0.00009 -0.00019 2.16455 A18 2.11789 0.00013 0.00211 -0.00106 0.00156 2.11944 A19 1.91744 0.00003 0.00132 0.00138 0.00270 1.92014 A20 1.91225 0.00010 0.00103 -0.00020 0.00084 1.91310 A21 1.94357 0.00005 0.00079 0.00036 0.00112 1.94469 A22 1.94570 -0.00011 0.00038 -0.00111 -0.00076 1.94494 A23 1.91869 -0.00013 -0.00308 0.00093 -0.00216 1.91653 A24 1.82482 0.00006 -0.00053 -0.00151 -0.00198 1.82285 A25 1.91517 -0.00018 -0.00437 0.00058 -0.00376 1.91141 A26 1.91272 0.00027 0.00811 0.00038 0.00850 1.92122 A27 1.94295 0.00026 0.00352 -0.00047 0.00297 1.94592 A28 1.94594 -0.00008 -0.00068 -0.00058 -0.00131 1.94463 A29 1.82681 -0.00014 -0.00329 -0.00081 -0.00402 1.82279 A30 1.91924 -0.00015 -0.00383 0.00085 -0.00304 1.91620 A31 1.86528 -0.00021 -0.01030 -0.00250 -0.01247 1.85281 A32 1.86453 -0.00017 -0.00865 -0.00315 -0.01151 1.85302 A33 1.87687 0.00019 -0.00451 -0.00159 -0.00589 1.87098 A34 1.90505 -0.00027 0.00268 -0.00278 -0.00023 1.90482 A35 1.92756 0.00009 -0.00122 0.00295 0.00175 1.92932 A36 1.90485 -0.00020 0.00277 -0.00266 0.00007 1.90491 A37 1.92687 0.00019 -0.00106 0.00329 0.00216 1.92903 A38 1.92187 -0.00001 0.00131 0.00061 0.00192 1.92380 A39 1.91164 0.00005 0.00182 -0.00012 0.00168 1.91333 A40 1.90568 0.00001 -0.00103 -0.00007 -0.00111 1.90457 A41 1.91144 -0.00011 -0.00299 0.00126 -0.00169 1.90975 A42 1.86545 -0.00006 -0.00121 0.00093 -0.00028 1.86517 A43 1.93320 -0.00001 0.00081 -0.00040 0.00040 1.93360 A44 1.93575 0.00013 0.00265 -0.00160 0.00105 1.93680 A45 1.91030 0.00011 -0.00067 0.00011 -0.00052 1.90977 A46 1.90326 -0.00001 0.00059 0.00020 0.00077 1.90403 A47 1.91387 -0.00003 0.00012 0.00013 0.00023 1.91410 A48 1.93648 0.00002 0.00069 -0.00074 -0.00006 1.93642 A49 1.93342 -0.00006 0.00072 -0.00050 0.00022 1.93364 A50 1.86587 -0.00002 -0.00145 0.00083 -0.00062 1.86525 D1 -0.99781 -0.00007 0.00189 -0.00129 0.00055 -0.99726 D2 -3.12962 0.00003 0.00477 -0.00258 0.00212 -3.12750 D3 1.00268 0.00004 0.00605 -0.00253 0.00346 1.00614 D4 2.15419 -0.00035 -0.01408 -0.00521 -0.01922 2.13497 D5 0.02238 -0.00026 -0.01120 -0.00650 -0.01765 0.00473 D6 -2.12851 -0.00025 -0.00992 -0.00645 -0.01631 -2.14482 D7 0.00349 -0.00008 -0.00403 0.00037 -0.00368 -0.00019 D8 -3.13145 -0.00030 -0.01631 -0.00344 -0.01981 3.13193 D9 3.13434 0.00022 0.01218 0.00441 0.01669 -3.13215 D10 -0.00059 -0.00001 -0.00011 0.00060 0.00056 -0.00003 D11 3.08526 0.00023 0.00495 0.00011 0.00503 3.09029 D12 0.94217 0.00029 0.00295 0.00072 0.00365 0.94582 D13 -1.06797 0.00012 0.00249 0.00248 0.00491 -1.06306 D14 -1.03858 0.00008 0.00571 -0.00098 0.00472 -1.03386 D15 3.10151 0.00014 0.00370 -0.00037 0.00334 3.10484 D16 1.09137 -0.00003 0.00324 0.00139 0.00460 1.09597 D17 1.06040 0.00002 0.00312 -0.00060 0.00253 1.06292 D18 -1.08270 0.00008 0.00111 0.00001 0.00114 -1.08156 D19 -3.09283 -0.00009 0.00065 0.00177 0.00240 -3.09043 D20 -0.95282 -0.00018 -0.00425 0.00307 -0.00113 -0.95394 D21 1.16852 -0.00011 -0.00344 0.00235 -0.00104 1.16747 D22 -3.07708 -0.00015 -0.00479 0.00354 -0.00121 -3.07829 D23 1.07714 -0.00001 -0.00039 0.00105 0.00064 1.07778 D24 -3.08471 0.00007 0.00042 0.00034 0.00072 -3.08399 D25 -1.04712 0.00002 -0.00093 0.00152 0.00055 -1.04657 D26 -3.11962 -0.00009 -0.00487 0.00359 -0.00127 -3.12089 D27 -0.99829 -0.00002 -0.00406 0.00287 -0.00119 -0.99948 D28 1.03930 -0.00006 -0.00541 0.00406 -0.00136 1.03795 D29 0.99226 0.00022 0.00550 0.00062 0.00616 0.99843 D30 -2.15579 0.00043 0.01750 0.00432 0.02183 -2.13396 D31 3.12556 -0.00002 -0.00209 0.00377 0.00169 3.12725 D32 -0.02250 0.00020 0.00990 0.00746 0.01736 -0.00514 D33 -1.00568 -0.00004 -0.00131 0.00201 0.00073 -1.00495 D34 2.12946 0.00018 0.01068 0.00570 0.01639 2.14585 D35 -0.94456 -0.00023 -0.00178 -0.00037 -0.00220 -0.94676 D36 -3.08679 -0.00019 -0.00337 -0.00027 -0.00366 -3.09045 D37 1.06939 -0.00035 -0.00640 -0.00129 -0.00765 1.06174 D38 -3.10529 -0.00002 0.00092 -0.00058 0.00031 -3.10498 D39 1.03567 0.00002 -0.00067 -0.00049 -0.00115 1.03452 D40 -1.09134 -0.00015 -0.00369 -0.00150 -0.00514 -1.09647 D41 1.07945 0.00008 0.00338 -0.00097 0.00238 1.08182 D42 -1.06278 0.00012 0.00179 -0.00087 0.00092 -1.06186 D43 3.09340 -0.00004 -0.00124 -0.00189 -0.00307 3.09033 D44 3.07073 0.00011 0.00392 -0.00090 0.00298 3.07370 D45 -1.17525 0.00007 0.00289 0.00012 0.00296 -1.17229 D46 0.94743 0.00017 0.00366 -0.00112 0.00250 0.94992 D47 1.04207 -0.00011 -0.00222 0.00160 -0.00058 1.04149 D48 3.07928 -0.00015 -0.00325 0.00261 -0.00060 3.07868 D49 -1.08123 -0.00005 -0.00248 0.00138 -0.00106 -1.08229 D50 -1.04426 0.00006 0.00507 -0.00234 0.00273 -1.04153 D51 0.99295 0.00002 0.00404 -0.00133 0.00271 0.99566 D52 3.11563 0.00012 0.00481 -0.00257 0.00224 3.11787 D53 0.00222 -0.00002 -0.00179 0.00004 -0.00176 0.00046 D54 2.12466 0.00015 0.00501 0.00053 0.00553 2.13019 D55 -2.08435 -0.00015 -0.00185 0.00076 -0.00112 -2.08547 D56 -2.12401 -0.00004 -0.00440 -0.00084 -0.00525 -2.12926 D57 -0.00158 0.00013 0.00239 -0.00035 0.00204 0.00047 D58 2.07261 -0.00018 -0.00447 -0.00012 -0.00461 2.06799 D59 2.08695 0.00013 -0.00061 -0.00048 -0.00113 2.08582 D60 -2.07380 0.00030 0.00618 0.00001 0.00616 -2.06764 D61 0.00038 -0.00001 -0.00068 0.00024 -0.00049 -0.00011 D62 2.38090 0.00041 0.02378 0.00753 0.03128 2.41218 D63 -1.77306 0.00039 0.02386 0.01016 0.03397 -1.73909 D64 0.31740 0.00023 0.02241 0.00847 0.03087 0.34827 D65 -2.38581 -0.00003 -0.01607 -0.00876 -0.02480 -2.41061 D66 -0.31799 -0.00019 -0.02140 -0.00879 -0.03012 -0.34811 D67 1.77416 -0.00045 -0.02599 -0.00950 -0.03547 1.73869 D68 -0.53684 -0.00046 -0.03848 -0.01518 -0.05369 -0.59053 D69 -2.60117 -0.00018 -0.04076 -0.00959 -0.05034 -2.65151 D70 1.56675 -0.00006 -0.04335 -0.01042 -0.05369 1.51306 D71 0.53684 0.00047 0.03833 0.01513 0.05369 0.59053 D72 2.60131 0.00015 0.04056 0.00947 0.05014 2.65145 D73 -1.56718 0.00013 0.04330 0.01059 0.05394 -1.51325 D74 0.00431 -0.00003 -0.00018 -0.00152 -0.00171 0.00261 D75 -2.09687 -0.00010 -0.00092 -0.00137 -0.00229 -2.09915 D76 2.11677 -0.00004 -0.00002 -0.00160 -0.00162 2.11515 D77 -2.10597 -0.00001 -0.00101 -0.00193 -0.00295 -2.10892 D78 2.07604 -0.00007 -0.00175 -0.00178 -0.00353 2.07250 D79 0.00648 -0.00002 -0.00085 -0.00201 -0.00286 0.00362 D80 2.10880 -0.00001 -0.00172 -0.00180 -0.00352 2.10527 D81 0.00761 -0.00007 -0.00245 -0.00165 -0.00411 0.00351 D82 -2.06194 -0.00002 -0.00155 -0.00189 -0.00344 -2.06537 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.080291 0.001800 NO RMS Displacement 0.015464 0.001200 NO Predicted change in Energy=-1.310358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855006 0.610713 1.431616 2 6 0 -0.755866 1.258059 0.069659 3 6 0 -0.674705 -1.332672 0.038625 4 6 0 -0.812999 -0.725558 1.415521 5 1 0 -0.943293 1.204935 2.336577 6 1 0 -0.863066 -1.345874 2.305702 7 6 0 0.551283 0.789278 -0.604385 8 1 0 0.621635 1.206103 -1.620518 9 6 0 0.600837 -0.768146 -0.622980 10 1 0 0.697230 -1.154904 -1.648624 11 1 0 -0.629007 -2.425779 0.062331 12 1 0 -0.779112 2.350865 0.119293 13 8 0 1.695670 1.172486 0.155496 14 8 0 1.767796 -1.095735 0.128201 15 6 0 2.567926 0.065011 0.136732 16 1 0 3.177717 0.073532 1.044348 17 1 0 3.215482 0.096197 -0.759259 18 6 0 -1.867119 -0.841393 -0.834626 19 1 0 -1.750831 -1.213872 -1.860424 20 1 0 -2.796130 -1.268184 -0.445384 21 6 0 -1.917215 0.714084 -0.814140 22 1 0 -2.870197 1.069455 -0.411222 23 1 0 -1.829698 1.120068 -1.830054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511228 0.000000 3 C 2.397849 2.592188 0.000000 4 C 1.337029 2.397779 1.511144 0.000000 5 H 1.086209 2.275273 3.433974 2.142924 0.000000 6 H 2.142972 3.433926 2.274928 1.086150 2.552257 7 C 2.480894 1.543610 2.533610 2.869846 3.325025 8 H 3.442452 2.181034 3.298277 3.873890 4.255303 9 C 2.870905 2.534936 1.543831 2.481175 3.877675 10 H 3.874883 3.299451 2.181883 3.442980 4.913450 11 H 3.338607 3.686029 1.094318 2.180762 4.295701 12 H 2.180844 1.094180 3.685900 3.338523 2.501292 13 O 2.906892 2.454530 3.450819 3.388754 3.423784 14 O 3.389683 3.451470 2.455601 2.907702 4.185692 15 C 3.700132 3.532061 3.532393 3.700129 4.297372 16 H 4.086735 4.222108 4.222564 4.086824 4.464600 17 H 4.651186 4.220028 4.220407 4.651194 5.301784 18 C 2.875558 2.541715 1.557489 2.487518 3.885543 19 H 3.868997 3.290231 2.185988 3.442353 4.910964 20 H 3.289581 3.287833 2.176894 2.773124 4.157960 21 C 2.486442 1.557479 2.541702 2.874587 3.334139 22 H 2.769023 2.176514 3.285234 3.284985 3.358827 23 H 3.442086 2.186565 3.292704 3.869596 4.260720 6 7 8 9 10 6 H 0.000000 7 C 3.876579 0.000000 8 H 4.912447 1.100554 0.000000 9 C 3.324750 1.558323 2.212052 0.000000 10 H 4.255313 2.211692 2.362385 1.100373 0.000000 11 H 2.500738 3.489152 4.193644 2.174836 2.510258 12 H 4.295733 2.175365 2.509883 3.490481 4.194703 13 O 4.184813 1.426144 2.075790 2.360241 3.109417 14 O 3.424255 2.360055 3.109688 1.425967 2.075263 15 C 4.297294 2.267304 2.859732 2.267323 2.859230 16 H 4.464713 3.182572 3.862354 3.182564 3.861861 17 H 5.301708 2.757227 2.949864 2.757178 2.949206 18 C 3.335309 2.925880 3.317193 2.478097 2.708647 19 H 4.261708 3.299996 3.397415 2.694490 2.457913 20 H 3.363220 3.932379 4.379972 3.438162 3.696509 21 C 3.884337 2.478535 2.708891 2.928162 3.320362 22 H 4.152598 3.438363 3.697833 3.933153 4.382405 23 H 4.911184 2.698288 2.461776 3.306036 3.404964 11 12 13 14 15 11 H 0.000000 12 H 4.779341 0.000000 13 O 4.284893 2.741246 0.000000 14 O 2.741901 4.285542 2.269532 0.000000 15 C 4.053388 4.053159 1.409853 1.409827 0.000000 16 H 4.658547 4.658161 2.047980 2.048021 1.093473 17 H 4.670703 4.670349 2.074851 2.074627 1.105939 18 C 2.201756 3.504887 4.210643 3.768864 4.629766 19 H 2.534599 4.191762 4.651559 4.043429 4.927051 20 H 2.508828 4.181476 5.147250 4.603060 5.557820 21 C 3.505198 2.201279 3.768722 4.212216 4.630545 22 H 4.178976 2.509203 4.602057 5.146845 5.557189 23 H 4.194735 2.533485 4.046402 4.656877 4.931581 16 17 18 19 20 16 H 0.000000 17 H 1.804145 0.000000 18 C 5.460587 5.168906 0.000000 19 H 5.863931 5.252914 1.097509 0.000000 20 H 6.301297 6.172481 1.093946 1.760096 0.000000 21 C 5.461009 5.170046 1.556418 2.199865 2.199513 22 H 6.299827 6.172832 2.199267 2.926901 2.339061 23 H 5.867847 5.258208 2.199911 2.335470 2.924901 21 22 23 21 C 0.000000 22 H 1.093987 0.000000 23 H 1.097526 1.760195 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 -0.784741 0.669997 1.469777 2 6 0 -0.759631 1.296119 0.094586 3 6 0 -0.759242 -1.296067 0.097326 4 6 0 -0.784402 -0.667031 1.471094 5 1 0 -0.792770 1.278433 2.369550 6 1 0 -0.792093 -1.273823 2.371908 7 6 0 0.483458 0.777994 -0.659739 8 1 0 0.496585 1.179136 -1.684499 9 6 0 0.484457 -0.780328 -0.658083 10 1 0 0.498577 -1.183247 -1.681937 11 1 0 -0.745135 -2.389666 0.134413 12 1 0 -0.746332 2.389672 0.129136 13 8 0 1.688307 1.135147 0.014550 14 8 0 1.689705 -1.134383 0.016753 15 6 0 2.523304 0.000819 -0.046803 16 1 0 3.193846 0.002123 0.816943 17 1 0 3.108575 0.000081 -0.985185 18 6 0 -1.993285 -0.779213 -0.700027 19 1 0 -1.958904 -1.168483 -1.725605 20 1 0 -2.905925 -1.171669 -0.242002 21 6 0 -1.994754 0.777205 -0.699731 22 1 0 -2.906686 1.167389 -0.238273 23 1 0 -1.964823 1.166979 -1.725277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0749766 1.1383793 1.0328834 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 673.6034079545 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= 8.61D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo Product\EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001260 0.000787 -0.000225 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.587272566 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 -0.000052101 0.000112426 -0.000000838 2 6 -0.000435971 0.000376204 -0.000038922 3 6 -0.000094728 -0.000739307 -0.000175734 4 6 -0.000128650 -0.000110248 -0.000053782 5 1 0.000182700 0.000112225 -0.000062333 6 1 0.000179389 -0.000102090 -0.000022994 7 6 0.000242865 0.000412217 -0.000172390 8 1 -0.000021761 -0.000102930 0.000039990 9 6 0.000077893 0.000038884 -0.000014014 10 1 -0.000123078 0.000011324 -0.000027145 11 1 -0.000300239 0.000089656 0.000103694 12 1 -0.000172501 -0.000041579 0.000091882 13 8 0.000036984 -0.000121246 -0.000095478 14 8 -0.000025781 0.000012678 0.000035238 15 6 0.000040381 0.000024996 0.000192422 16 1 0.000109065 -0.000002089 0.000010197 17 1 -0.000080460 0.000015731 0.000008692 18 6 0.000272491 0.000038267 0.000090979 19 1 0.000030822 -0.000025393 0.000019592 20 1 -0.000015234 0.000001500 0.000024236 21 6 0.000211423 -0.000041473 0.000022745 22 1 0.000005684 0.000016979 -0.000010627 23 1 0.000060807 0.000023269 0.000034590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739307 RMS 0.000158268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370485 RMS 0.000081789 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.12D-04 DEPred=-1.31D-04 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 2.5737D+00 4.8697D-01 Trust test= 8.57D-01 RLast= 1.62D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00497 0.00573 0.01171 0.01246 0.02111 Eigenvalues --- 0.02227 0.02649 0.03027 0.03438 0.03978 Eigenvalues --- 0.04344 0.04767 0.04819 0.05134 0.05162 Eigenvalues --- 0.05254 0.05350 0.06081 0.07036 0.07263 Eigenvalues --- 0.07842 0.07863 0.07879 0.08373 0.08695 Eigenvalues --- 0.08999 0.09810 0.10046 0.10559 0.10852 Eigenvalues --- 0.11748 0.12128 0.12692 0.15981 0.16147 Eigenvalues --- 0.16388 0.18037 0.19289 0.20098 0.21829 Eigenvalues --- 0.24553 0.28157 0.29550 0.31994 0.33191 Eigenvalues --- 0.33825 0.33829 0.33870 0.33879 0.34382 Eigenvalues --- 0.34938 0.35005 0.35153 0.35165 0.35817 Eigenvalues --- 0.35855 0.39209 0.39369 0.41024 0.42455 Eigenvalues --- 0.42833 0.45829 0.46785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.69206096D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07409 -0.21844 0.06221 0.04899 0.03316 Iteration 1 RMS(Cart)= 0.00344201 RMS(Int)= 0.00011719 Iteration 2 RMS(Cart)= 0.00001124 RMS(Int)= 0.00011684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85581 0.00000 0.00028 -0.00019 0.00007 2.85588 R2 2.52662 0.00037 0.00067 -0.00023 0.00043 2.52705 R3 2.05264 -0.00001 -0.00001 -0.00002 -0.00003 2.05261 R4 2.91700 0.00022 0.00043 0.00109 0.00155 2.91855 R5 2.06770 -0.00003 0.00003 -0.00015 -0.00012 2.06758 R6 2.94321 -0.00019 -0.00049 -0.00050 -0.00101 2.94220 R7 2.85565 -0.00001 0.00029 -0.00012 0.00017 2.85582 R8 2.91742 0.00013 0.00039 0.00082 0.00124 2.91866 R9 2.06796 -0.00010 0.00007 -0.00036 -0.00028 2.06768 R10 2.94323 -0.00022 -0.00062 -0.00044 -0.00107 2.94215 R11 2.05253 0.00003 -0.00001 0.00008 0.00007 2.05259 R12 2.07975 -0.00008 -0.00008 -0.00015 -0.00023 2.07951 R13 2.94480 0.00021 0.00009 0.00057 0.00071 2.94551 R14 2.69502 0.00002 -0.00016 -0.00001 -0.00017 2.69485 R15 2.07940 0.00001 -0.00019 0.00016 -0.00003 2.07938 R16 2.69469 0.00008 0.00009 0.00006 0.00014 2.69483 R17 2.66424 0.00000 0.00007 0.00001 0.00010 2.66434 R18 2.66419 0.00007 0.00015 -0.00005 0.00012 2.66431 R19 2.06636 0.00007 0.00028 0.00013 0.00041 2.06677 R20 2.08992 -0.00005 -0.00012 -0.00020 -0.00032 2.08960 R21 2.07399 -0.00001 -0.00004 0.00003 -0.00002 2.07397 R22 2.06726 0.00002 0.00003 0.00006 0.00008 2.06734 R23 2.94120 0.00016 0.00010 -0.00017 -0.00013 2.94107 R24 2.06734 0.00000 0.00000 0.00002 0.00002 2.06735 R25 2.07402 -0.00002 0.00000 -0.00004 -0.00005 2.07398 A1 1.99896 0.00004 -0.00015 0.00045 0.00030 1.99926 A2 2.11980 -0.00016 0.00006 -0.00086 -0.00076 2.11904 A3 2.16438 0.00012 -0.00002 0.00039 0.00041 2.16478 A4 1.89547 -0.00009 -0.00083 -0.00068 -0.00152 1.89395 A5 1.96659 -0.00002 -0.00025 -0.00009 -0.00033 1.96627 A6 1.88902 0.00006 0.00092 0.00067 0.00159 1.89060 A7 1.91889 0.00009 0.00045 0.00067 0.00111 1.92000 A8 1.85207 -0.00010 -0.00001 -0.00080 -0.00077 1.85130 A9 1.93770 0.00004 -0.00027 0.00017 -0.00014 1.93757 A10 1.89566 -0.00012 -0.00101 -0.00064 -0.00165 1.89401 A11 1.96643 -0.00002 -0.00040 0.00006 -0.00033 1.96610 A12 1.89028 0.00007 0.00070 0.00008 0.00078 1.89106 A13 1.91776 0.00019 0.00074 0.00128 0.00201 1.91976 A14 1.85140 -0.00014 0.00041 -0.00068 -0.00023 1.85117 A15 1.93820 0.00001 -0.00042 -0.00018 -0.00062 1.93758 A16 1.99915 0.00002 -0.00011 0.00038 0.00025 1.99940 A17 2.16455 0.00011 0.00011 0.00020 0.00034 2.16489 A18 2.11944 -0.00012 -0.00008 -0.00059 -0.00065 2.11879 A19 1.92014 0.00004 -0.00017 0.00035 0.00019 1.92033 A20 1.91310 -0.00006 -0.00011 -0.00026 -0.00039 1.91271 A21 1.94469 0.00005 0.00021 0.00040 0.00046 1.94515 A22 1.94494 -0.00004 0.00004 -0.00056 -0.00051 1.94442 A23 1.91653 0.00003 -0.00040 0.00043 -0.00001 1.91652 A24 1.82285 -0.00003 0.00046 -0.00040 0.00026 1.82311 A25 1.91141 0.00012 0.00006 0.00047 0.00051 1.91192 A26 1.92122 -0.00008 0.00022 -0.00047 -0.00024 1.92098 A27 1.94592 -0.00003 0.00003 -0.00026 -0.00038 1.94554 A28 1.94463 -0.00005 -0.00001 -0.00034 -0.00035 1.94428 A29 1.82279 -0.00005 0.00006 0.00005 0.00032 1.82311 A30 1.91620 0.00008 -0.00038 0.00057 0.00016 1.91636 A31 1.85281 0.00008 0.00200 -0.00026 0.00249 1.85530 A32 1.85302 0.00005 0.00212 -0.00061 0.00225 1.85528 A33 1.87098 -0.00001 0.00080 -0.00019 0.00129 1.87227 A34 1.90482 0.00007 -0.00052 0.00166 0.00097 1.90579 A35 1.92932 -0.00007 0.00022 -0.00149 -0.00143 1.92788 A36 1.90491 0.00006 -0.00044 0.00138 0.00077 1.90568 A37 1.92903 -0.00004 0.00041 -0.00147 -0.00121 1.92782 A38 1.92380 -0.00001 -0.00048 0.00017 -0.00029 1.92350 A39 1.91333 -0.00007 0.00016 -0.00047 -0.00031 1.91301 A40 1.90457 -0.00002 -0.00034 0.00027 -0.00007 1.90450 A41 1.90975 0.00009 0.00005 0.00047 0.00052 1.91027 A42 1.86517 0.00002 0.00001 -0.00006 -0.00005 1.86512 A43 1.93360 0.00004 0.00021 -0.00009 0.00012 1.93371 A44 1.93680 -0.00007 -0.00010 -0.00013 -0.00023 1.93657 A45 1.90977 0.00008 0.00013 0.00035 0.00049 1.91026 A46 1.90403 -0.00001 0.00018 0.00015 0.00033 1.90436 A47 1.91410 -0.00008 -0.00033 -0.00050 -0.00083 1.91327 A48 1.93642 -0.00007 -0.00005 0.00001 -0.00003 1.93639 A49 1.93364 0.00006 0.00012 0.00001 0.00012 1.93376 A50 1.86525 0.00002 -0.00006 -0.00004 -0.00010 1.86515 D1 -0.99726 -0.00005 -0.00048 -0.00067 -0.00120 -0.99846 D2 -3.12750 -0.00010 -0.00031 -0.00099 -0.00132 -3.12882 D3 1.00614 -0.00018 -0.00045 -0.00162 -0.00206 1.00407 D4 2.13497 -0.00005 -0.00435 -0.00207 -0.00645 2.12852 D5 0.00473 -0.00009 -0.00418 -0.00239 -0.00657 -0.00184 D6 -2.14482 -0.00018 -0.00432 -0.00302 -0.00731 -2.15213 D7 -0.00019 0.00001 -0.00056 0.00062 0.00006 -0.00013 D8 3.13193 0.00000 -0.00391 -0.00153 -0.00544 3.12649 D9 -3.13215 0.00000 0.00341 0.00207 0.00547 -3.12668 D10 -0.00003 -0.00001 0.00006 -0.00009 -0.00003 -0.00006 D11 3.09029 -0.00004 0.00079 -0.00068 0.00014 3.09043 D12 0.94582 0.00002 0.00092 -0.00004 0.00092 0.94674 D13 -1.06306 0.00006 0.00030 0.00038 0.00057 -1.06249 D14 -1.03386 -0.00005 0.00022 -0.00080 -0.00056 -1.03442 D15 3.10484 0.00001 0.00035 -0.00016 0.00022 3.10507 D16 1.09597 0.00005 -0.00027 0.00026 -0.00013 1.09584 D17 1.06292 -0.00001 0.00013 -0.00071 -0.00057 1.06236 D18 -1.08156 0.00005 0.00027 -0.00007 0.00021 -1.08134 D19 -3.09043 0.00009 -0.00035 0.00035 -0.00014 -3.09057 D20 -0.95394 0.00014 0.00117 0.00158 0.00274 -0.95120 D21 1.16747 0.00010 0.00131 0.00191 0.00321 1.17069 D22 -3.07829 0.00007 0.00115 0.00167 0.00281 -3.07548 D23 1.07778 0.00002 0.00065 0.00071 0.00136 1.07914 D24 -3.08399 -0.00002 0.00079 0.00104 0.00183 -3.08216 D25 -1.04657 -0.00005 0.00063 0.00079 0.00143 -1.04514 D26 -3.12089 0.00009 0.00104 0.00112 0.00215 -3.11874 D27 -0.99948 0.00005 0.00118 0.00145 0.00263 -0.99685 D28 1.03795 0.00002 0.00102 0.00121 0.00222 1.04017 D29 0.99843 -0.00002 0.00115 -0.00052 0.00067 0.99910 D30 -2.13396 -0.00001 0.00440 0.00157 0.00600 -2.12796 D31 3.12725 0.00013 0.00112 0.00069 0.00184 3.12909 D32 -0.00514 0.00014 0.00438 0.00279 0.00717 0.00203 D33 -1.00495 0.00017 0.00082 0.00057 0.00139 -1.00356 D34 2.14585 0.00018 0.00408 0.00266 0.00672 2.15257 D35 -0.94676 0.00000 -0.00068 0.00025 -0.00046 -0.94723 D36 -3.09045 0.00002 -0.00085 0.00067 -0.00020 -3.09065 D37 1.06174 -0.00001 -0.00055 0.00045 0.00001 1.06176 D38 -3.10498 -0.00003 0.00001 -0.00023 -0.00026 -3.10524 D39 1.03452 0.00000 -0.00016 0.00019 0.00000 1.03452 D40 -1.09647 -0.00003 0.00014 -0.00003 0.00022 -1.09626 D41 1.08182 -0.00006 -0.00015 -0.00032 -0.00048 1.08135 D42 -1.06186 -0.00003 -0.00031 0.00010 -0.00022 -1.06208 D43 3.09033 -0.00006 -0.00001 -0.00012 0.00000 3.09033 D44 3.07370 -0.00006 0.00068 -0.00059 0.00009 3.07380 D45 -1.17229 -0.00008 0.00059 -0.00079 -0.00019 -1.17248 D46 0.94992 -0.00013 0.00029 -0.00049 -0.00019 0.94973 D47 1.04149 0.00011 0.00130 0.00045 0.00174 1.04323 D48 3.07868 0.00009 0.00121 0.00026 0.00146 3.08015 D49 -1.08229 0.00005 0.00091 0.00056 0.00146 -1.08083 D50 -1.04153 -0.00004 0.00038 -0.00058 -0.00019 -1.04172 D51 0.99566 -0.00006 0.00030 -0.00077 -0.00047 0.99519 D52 3.11787 -0.00010 -0.00001 -0.00047 -0.00047 3.11740 D53 0.00046 -0.00001 -0.00023 0.00002 -0.00021 0.00025 D54 2.13019 -0.00005 0.00008 -0.00047 -0.00040 2.12979 D55 -2.08547 0.00000 -0.00034 0.00006 -0.00020 -2.08566 D56 -2.12926 0.00001 0.00003 0.00013 0.00017 -2.12909 D57 0.00047 -0.00003 0.00035 -0.00037 -0.00002 0.00045 D58 2.06799 0.00001 -0.00007 0.00017 0.00018 2.06818 D59 2.08582 0.00001 0.00022 0.00014 0.00028 2.08610 D60 -2.06764 -0.00004 0.00053 -0.00035 0.00009 -2.06755 D61 -0.00011 0.00001 0.00011 0.00018 0.00029 0.00018 D62 2.41218 -0.00010 -0.00652 0.00065 -0.00569 2.40648 D63 -1.73909 0.00000 -0.00688 0.00166 -0.00516 -1.74425 D64 0.34827 -0.00004 -0.00678 0.00099 -0.00562 0.34265 D65 -2.41061 -0.00007 0.00646 -0.00173 0.00456 -2.40605 D66 -0.34811 0.00004 0.00659 -0.00126 0.00516 -0.34295 D67 1.73869 -0.00001 0.00642 -0.00135 0.00501 1.74370 D68 -0.59053 0.00006 0.01152 -0.00203 0.00947 -0.58106 D69 -2.65151 -0.00005 0.01187 -0.00445 0.00731 -2.64420 D70 1.51306 -0.00003 0.01265 -0.00479 0.00796 1.52102 D71 0.59053 -0.00007 -0.01139 0.00203 -0.00934 0.58119 D72 2.65145 0.00005 -0.01180 0.00463 -0.00706 2.64439 D73 -1.51325 0.00005 -0.01241 0.00481 -0.00769 -1.52094 D74 0.00261 0.00000 -0.00106 -0.00063 -0.00169 0.00092 D75 -2.09915 0.00001 -0.00134 -0.00105 -0.00239 -2.10155 D76 2.11515 -0.00001 -0.00132 -0.00101 -0.00233 2.11282 D77 -2.10892 0.00000 -0.00143 -0.00029 -0.00172 -2.11063 D78 2.07250 0.00001 -0.00171 -0.00071 -0.00242 2.07008 D79 0.00362 -0.00001 -0.00168 -0.00067 -0.00236 0.00127 D80 2.10527 -0.00001 -0.00152 -0.00007 -0.00158 2.10369 D81 0.00351 0.00000 -0.00180 -0.00049 -0.00229 0.00122 D82 -2.06537 -0.00002 -0.00177 -0.00045 -0.00222 -2.06760 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.018200 0.001800 NO RMS Displacement 0.003442 0.001200 NO Predicted change in Energy=-3.140283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852804 0.610589 1.430918 2 6 0 -0.757248 1.258453 0.068909 3 6 0 -0.675642 -1.333298 0.037436 4 6 0 -0.810625 -0.725905 1.414635 5 1 0 -0.934022 1.205252 2.336233 6 1 0 -0.853435 -1.346455 2.305076 7 6 0 0.550320 0.789963 -0.606398 8 1 0 0.619771 1.206343 -1.622643 9 6 0 0.599719 -0.767837 -0.625245 10 1 0 0.695077 -1.154106 -1.651156 11 1 0 -0.631626 -2.426317 0.061447 12 1 0 -0.781919 2.351134 0.119241 13 8 0 1.695390 1.173304 0.152216 14 8 0 1.767205 -1.096100 0.124963 15 6 0 2.566815 0.065004 0.140816 16 1 0 3.170787 0.073095 1.052578 17 1 0 3.220375 0.096347 -0.750591 18 6 0 -1.868309 -0.841546 -0.834188 19 1 0 -1.753446 -1.214859 -1.859834 20 1 0 -2.797173 -1.267516 -0.443578 21 6 0 -1.917783 0.713893 -0.814659 22 1 0 -2.871108 1.069862 -0.413052 23 1 0 -1.828987 1.119367 -1.830640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511267 0.000000 3 C 2.398306 2.593227 0.000000 4 C 1.337258 2.398230 1.511232 0.000000 5 H 1.086194 2.274828 3.434453 2.143347 0.000000 6 H 2.143402 3.434421 2.274637 1.086186 2.553169 7 C 2.480240 1.544428 2.534905 2.869600 3.321869 8 H 3.442040 2.181799 3.299051 3.873587 4.252879 9 C 2.870137 2.535559 1.544487 2.480310 3.875022 10 H 3.874178 3.299744 2.182275 3.442320 4.911191 11 H 3.338737 3.686919 1.094168 2.180495 4.295857 12 H 2.180601 1.094117 3.686872 3.338718 2.500247 13 O 2.906031 2.455529 3.452249 3.388334 3.418297 14 O 3.388621 3.452525 2.455896 2.906115 4.181216 15 C 3.695378 3.532547 3.532628 3.695301 4.286710 16 H 4.076925 4.219257 4.219416 4.076901 4.447359 17 H 4.649108 4.224163 4.224195 4.649007 5.293124 18 C 2.875874 2.541660 1.556921 2.487825 3.887653 19 H 3.869427 3.290857 2.185252 3.442403 4.912777 20 H 3.289618 3.287014 2.176372 2.773567 4.160921 21 C 2.487463 1.556946 2.541648 2.875513 3.337266 22 H 2.772131 2.176294 3.286059 3.287980 3.365889 23 H 3.442317 2.185464 3.291729 3.869612 4.262765 6 7 8 9 10 6 H 0.000000 7 C 3.874467 0.000000 8 H 4.910610 1.100432 0.000000 9 C 3.321632 1.558696 2.211920 0.000000 10 H 4.252841 2.211758 2.361821 1.100359 0.000000 11 H 2.499835 3.491056 4.195041 2.176767 2.512304 12 H 4.295946 2.176848 2.511860 3.491584 4.195536 13 O 4.180969 1.426054 2.075614 2.360713 3.109600 14 O 3.418089 2.360705 3.109980 1.426041 2.075432 15 C 4.286531 2.269393 2.864162 2.269348 2.863703 16 H 4.447273 3.183229 3.866360 3.183182 3.865920 17 H 5.292893 2.762442 2.959004 2.762311 2.958341 18 C 3.337646 2.926341 3.317537 2.477953 2.708519 19 H 4.263076 3.301175 3.398623 2.694703 2.458150 20 H 3.367410 3.932613 4.380146 3.438249 3.696879 21 C 3.887238 2.478043 2.708233 2.927323 3.319064 22 H 4.159064 3.438298 3.697022 3.933039 4.381393 23 H 4.912853 2.695993 2.459114 3.303502 3.401733 11 12 13 14 15 11 H 0.000000 12 H 4.780164 0.000000 13 O 4.287250 2.743251 0.000000 14 O 2.743702 4.287364 2.270704 0.000000 15 C 4.054997 4.054735 1.409908 1.409890 0.000000 16 H 4.657010 4.656658 2.048879 2.048788 1.093690 17 H 4.675591 4.675364 2.073759 2.073699 1.105771 18 C 2.200693 3.504636 4.211004 3.768518 4.630636 19 H 2.533265 4.192483 4.652541 4.043329 4.930042 20 H 2.507482 4.180029 5.147397 4.602844 5.557832 21 C 3.504666 2.200662 3.768412 4.211663 4.630941 22 H 4.178959 2.507928 4.602513 5.147310 5.557654 23 H 4.193512 2.532910 4.044237 4.654597 4.931672 16 17 18 19 20 16 H 0.000000 17 H 1.804001 0.000000 18 C 5.457924 5.175068 0.000000 19 H 5.864217 5.261994 1.097500 0.000000 20 H 6.297005 6.177804 1.093991 1.760091 0.000000 21 C 5.458090 5.175533 1.556348 2.199882 2.199320 22 H 6.296515 6.178011 2.199190 2.926140 2.338746 23 H 5.865608 5.263946 2.199918 2.335631 2.925497 21 22 23 21 C 0.000000 22 H 1.093997 0.000000 23 H 1.097502 1.760119 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 -0.780715 0.669050 1.470874 2 6 0 -0.760383 1.296622 0.096221 3 6 0 -0.760171 -1.296605 0.096954 4 6 0 -0.780513 -0.668209 1.471192 5 1 0 -0.780641 1.277172 2.370875 6 1 0 -0.780204 -1.275997 2.371410 7 6 0 0.482190 0.778941 -0.660930 8 1 0 0.493477 1.180277 -1.685504 9 6 0 0.482669 -0.779755 -0.660443 10 1 0 0.494660 -1.181544 -1.684753 11 1 0 -0.747917 -2.390084 0.133791 12 1 0 -0.748190 2.390079 0.132210 13 8 0 1.688376 1.135526 0.011077 14 8 0 1.688940 -1.135178 0.011998 15 6 0 2.522725 0.000348 -0.044363 16 1 0 3.188587 0.000793 0.823268 17 1 0 3.113382 0.000072 -0.979164 18 6 0 -1.995010 -0.778504 -0.697242 19 1 0 -1.963158 -1.167955 -1.722825 20 1 0 -2.907018 -1.170205 -0.237214 21 6 0 -1.995590 0.777844 -0.697009 22 1 0 -2.907397 1.168540 -0.235715 23 1 0 -1.965327 1.167675 -1.722497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0742588 1.1386845 1.0329373 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 673.5692349278 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= 8.62D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo Product\EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000324 -0.000619 0.000088 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.587277159 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 0.000012919 -0.000045890 -0.000028063 2 6 -0.000063744 0.000109287 -0.000013374 3 6 0.000049072 -0.000266999 -0.000061896 4 6 -0.000024649 0.000036736 -0.000030619 5 1 0.000055011 0.000048574 -0.000024395 6 1 0.000051090 -0.000034136 -0.000013720 7 6 0.000196929 0.000166569 -0.000056559 8 1 -0.000027448 -0.000042329 0.000002500 9 6 0.000133594 0.000009644 0.000026759 10 1 -0.000079513 -0.000002476 -0.000019941 11 1 -0.000099070 0.000028489 0.000041844 12 1 -0.000071894 -0.000012214 0.000041155 13 8 -0.000132168 -0.000099226 0.000278652 14 8 -0.000186423 0.000061196 0.000295901 15 6 -0.000022984 0.000007142 -0.000442540 16 1 -0.000055438 0.000006524 -0.000017669 17 1 0.000087599 0.000008296 0.000001790 18 6 0.000090566 0.000046903 0.000013723 19 1 0.000004325 -0.000009050 -0.000001400 20 1 -0.000004297 0.000007868 0.000007819 21 6 0.000070806 -0.000037590 0.000000948 22 1 0.000000904 0.000006593 -0.000001756 23 1 0.000014812 0.000006089 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442540 RMS 0.000099480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153594 RMS 0.000040672 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -4.59D-06 DEPred=-3.14D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 2.5737D+00 9.7447D-02 Trust test= 1.46D+00 RLast= 3.25D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00541 0.00593 0.01086 0.01247 0.02110 Eigenvalues --- 0.02169 0.02632 0.03025 0.03433 0.03977 Eigenvalues --- 0.04308 0.04766 0.04811 0.05125 0.05161 Eigenvalues --- 0.05233 0.05340 0.05958 0.07015 0.07284 Eigenvalues --- 0.07836 0.07867 0.07917 0.08257 0.08884 Eigenvalues --- 0.08957 0.09538 0.09831 0.10236 0.10628 Eigenvalues --- 0.11761 0.11938 0.12138 0.15691 0.15990 Eigenvalues --- 0.16371 0.17735 0.19299 0.20119 0.22039 Eigenvalues --- 0.24565 0.28153 0.29077 0.31730 0.33235 Eigenvalues --- 0.33824 0.33829 0.33870 0.33880 0.34409 Eigenvalues --- 0.34917 0.34964 0.35152 0.35164 0.35798 Eigenvalues --- 0.35836 0.39223 0.39385 0.41029 0.42778 Eigenvalues --- 0.42860 0.45413 0.47599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.03636045D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27209 -0.03377 -0.37456 0.14953 -0.01328 Iteration 1 RMS(Cart)= 0.00329099 RMS(Int)= 0.00002884 Iteration 2 RMS(Cart)= 0.00001573 RMS(Int)= 0.00002632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85588 -0.00003 -0.00006 0.00008 0.00002 2.85590 R2 2.52705 0.00005 0.00098 -0.00120 -0.00023 2.52682 R3 2.05261 0.00000 0.00000 -0.00002 -0.00003 2.05258 R4 2.91855 -0.00001 0.00009 0.00001 0.00010 2.91864 R5 2.06758 -0.00001 -0.00006 0.00003 -0.00003 2.06755 R6 2.94220 -0.00005 -0.00020 -0.00014 -0.00033 2.94187 R7 2.85582 -0.00002 -0.00002 0.00007 0.00005 2.85586 R8 2.91866 -0.00005 0.00026 -0.00036 -0.00011 2.91855 R9 2.06768 -0.00003 -0.00010 -0.00002 -0.00012 2.06756 R10 2.94215 -0.00005 -0.00028 -0.00001 -0.00029 2.94187 R11 2.05259 0.00001 0.00004 -0.00004 0.00000 2.05260 R12 2.07951 -0.00002 -0.00008 0.00004 -0.00004 2.07947 R13 2.94551 0.00007 0.00055 0.00055 0.00109 2.94660 R14 2.69485 -0.00010 0.00026 -0.00020 0.00005 2.69490 R15 2.07938 0.00001 -0.00001 0.00008 0.00007 2.07945 R16 2.69483 -0.00011 0.00033 -0.00022 0.00011 2.69494 R17 2.66434 -0.00004 -0.00018 0.00001 -0.00018 2.66416 R18 2.66431 -0.00001 0.00002 -0.00016 -0.00015 2.66415 R19 2.06677 -0.00004 -0.00022 -0.00006 -0.00027 2.06650 R20 2.08960 0.00005 0.00015 0.00004 0.00019 2.08979 R21 2.07397 0.00001 -0.00001 0.00003 0.00002 2.07400 R22 2.06734 0.00000 0.00004 -0.00003 0.00001 2.06736 R23 2.94107 0.00002 0.00020 -0.00034 -0.00011 2.94096 R24 2.06735 0.00000 0.00000 0.00001 0.00001 2.06737 R25 2.07398 0.00000 -0.00004 0.00004 0.00000 2.07398 A1 1.99926 0.00002 -0.00001 0.00035 0.00035 1.99961 A2 2.11904 -0.00007 -0.00030 -0.00034 -0.00060 2.11844 A3 2.16478 0.00005 0.00021 -0.00002 0.00022 2.16501 A4 1.89395 -0.00003 -0.00031 -0.00034 -0.00065 1.89330 A5 1.96627 -0.00001 -0.00004 -0.00025 -0.00029 1.96598 A6 1.89060 0.00003 0.00038 0.00025 0.00063 1.89124 A7 1.92000 0.00004 0.00022 0.00073 0.00095 1.92095 A8 1.85130 -0.00003 -0.00032 -0.00020 -0.00053 1.85077 A9 1.93757 0.00001 0.00005 -0.00020 -0.00015 1.93742 A10 1.89401 -0.00005 -0.00045 -0.00030 -0.00074 1.89327 A11 1.96610 -0.00001 -0.00006 -0.00016 -0.00023 1.96588 A12 1.89106 0.00003 0.00035 -0.00008 0.00028 1.89134 A13 1.91976 0.00007 0.00058 0.00077 0.00135 1.92112 A14 1.85117 -0.00006 -0.00026 -0.00016 -0.00043 1.85075 A15 1.93758 0.00000 -0.00019 -0.00008 -0.00027 1.93732 A16 1.99940 0.00001 0.00005 0.00020 0.00026 1.99966 A17 2.16489 0.00004 0.00019 -0.00006 0.00015 2.16504 A18 2.11879 -0.00004 -0.00031 -0.00016 -0.00044 2.11835 A19 1.92033 0.00000 0.00020 0.00030 0.00049 1.92081 A20 1.91271 -0.00003 -0.00004 -0.00024 -0.00027 1.91244 A21 1.94515 -0.00001 0.00010 0.00010 0.00024 1.94539 A22 1.94442 0.00001 -0.00007 -0.00032 -0.00038 1.94404 A23 1.91652 0.00003 0.00019 0.00041 0.00061 1.91714 A24 1.82311 0.00001 -0.00041 -0.00029 -0.00075 1.82235 A25 1.91192 0.00005 0.00018 0.00019 0.00037 1.91229 A26 1.92098 -0.00005 0.00026 -0.00032 -0.00006 1.92092 A27 1.94554 -0.00004 -0.00002 -0.00016 -0.00014 1.94541 A28 1.94428 0.00001 -0.00001 -0.00025 -0.00026 1.94401 A29 1.82311 -0.00001 -0.00082 0.00019 -0.00068 1.82243 A30 1.91636 0.00005 0.00036 0.00037 0.00074 1.91711 A31 1.85530 -0.00006 -0.00201 -0.00042 -0.00260 1.85270 A32 1.85528 -0.00005 -0.00183 -0.00069 -0.00269 1.85258 A33 1.87227 0.00002 -0.00152 0.00018 -0.00148 1.87078 A34 1.90579 -0.00010 -0.00027 -0.00001 -0.00024 1.90555 A35 1.92788 0.00009 0.00065 0.00017 0.00086 1.92875 A36 1.90568 -0.00009 -0.00010 -0.00021 -0.00027 1.90541 A37 1.92782 0.00009 0.00093 -0.00010 0.00087 1.92869 A38 1.92350 -0.00002 0.00025 -0.00004 0.00020 1.92371 A39 1.91301 -0.00001 -0.00013 0.00006 -0.00007 1.91295 A40 1.90450 -0.00001 -0.00004 -0.00003 -0.00007 1.90443 A41 1.91027 0.00003 0.00009 0.00027 0.00035 1.91063 A42 1.86512 0.00001 -0.00004 0.00002 -0.00002 1.86510 A43 1.93371 0.00002 0.00003 0.00003 0.00006 1.93378 A44 1.93657 -0.00003 0.00009 -0.00036 -0.00028 1.93630 A45 1.91026 0.00002 0.00027 -0.00002 0.00025 1.91052 A46 1.90436 0.00000 -0.00002 0.00007 0.00005 1.90441 A47 1.91327 -0.00002 -0.00024 -0.00003 -0.00026 1.91301 A48 1.93639 -0.00003 -0.00007 0.00000 -0.00008 1.93631 A49 1.93376 0.00002 0.00010 -0.00006 0.00004 1.93381 A50 1.86515 0.00000 -0.00006 0.00004 -0.00002 1.86513 D1 -0.99846 -0.00002 -0.00011 -0.00038 -0.00049 -0.99895 D2 -3.12882 -0.00004 -0.00014 -0.00090 -0.00104 -3.12986 D3 1.00407 -0.00006 -0.00045 -0.00066 -0.00112 1.00295 D4 2.12852 -0.00001 -0.00201 -0.00066 -0.00265 2.12587 D5 -0.00184 -0.00003 -0.00204 -0.00118 -0.00321 -0.00504 D6 -2.15213 -0.00006 -0.00235 -0.00094 -0.00328 -2.15541 D7 -0.00013 0.00000 -0.00026 0.00040 0.00014 0.00001 D8 3.12649 0.00000 -0.00196 -0.00027 -0.00225 3.12424 D9 -3.12668 0.00000 0.00166 0.00069 0.00238 -3.12430 D10 -0.00006 0.00000 -0.00004 0.00002 -0.00001 -0.00007 D11 3.09043 -0.00001 0.00039 -0.00059 -0.00021 3.09023 D12 0.94674 0.00000 0.00037 -0.00023 0.00013 0.94687 D13 -1.06249 0.00002 0.00084 0.00021 0.00107 -1.06142 D14 -1.03442 -0.00001 0.00027 -0.00065 -0.00038 -1.03480 D15 3.10507 0.00000 0.00025 -0.00029 -0.00004 3.10502 D16 1.09584 0.00002 0.00072 0.00015 0.00090 1.09674 D17 1.06236 -0.00001 0.00026 -0.00061 -0.00035 1.06200 D18 -1.08134 0.00000 0.00024 -0.00025 -0.00002 -1.08136 D19 -3.09057 0.00002 0.00071 0.00019 0.00093 -3.08964 D20 -0.95120 0.00006 0.00067 0.00068 0.00136 -0.94983 D21 1.17069 0.00003 0.00074 0.00071 0.00146 1.17215 D22 -3.07548 0.00003 0.00052 0.00079 0.00132 -3.07416 D23 1.07914 0.00001 0.00034 0.00031 0.00064 1.07978 D24 -3.08216 -0.00001 0.00040 0.00034 0.00074 -3.08142 D25 -1.04514 -0.00001 0.00019 0.00041 0.00059 -1.04454 D26 -3.11874 0.00004 0.00042 0.00095 0.00138 -3.11736 D27 -0.99685 0.00002 0.00049 0.00098 0.00148 -0.99537 D28 1.04017 0.00001 0.00027 0.00106 0.00133 1.04150 D29 0.99910 -0.00001 0.00025 -0.00021 0.00002 0.99912 D30 -2.12796 -0.00001 0.00191 0.00044 0.00234 -2.12562 D31 3.12909 0.00004 0.00063 0.00044 0.00106 3.13015 D32 0.00203 0.00004 0.00229 0.00109 0.00338 0.00541 D33 -1.00356 0.00006 0.00059 0.00017 0.00077 -1.00279 D34 2.15257 0.00006 0.00225 0.00083 0.00308 2.15565 D35 -0.94723 0.00000 0.00000 0.00000 0.00001 -0.94722 D36 -3.09065 0.00000 -0.00026 0.00039 0.00013 -3.09052 D37 1.06176 -0.00001 -0.00090 0.00025 -0.00068 1.06108 D38 -3.10524 0.00000 0.00000 -0.00010 -0.00009 -3.10533 D39 1.03452 -0.00001 -0.00026 0.00030 0.00003 1.03455 D40 -1.09626 -0.00001 -0.00091 0.00015 -0.00077 -1.09703 D41 1.08135 -0.00001 0.00007 -0.00032 -0.00025 1.08109 D42 -1.06208 -0.00002 -0.00020 0.00007 -0.00013 -1.06221 D43 3.09033 -0.00002 -0.00084 -0.00007 -0.00094 3.08939 D44 3.07380 -0.00003 -0.00010 -0.00004 -0.00014 3.07365 D45 -1.17248 -0.00003 -0.00025 0.00001 -0.00024 -1.17272 D46 0.94973 -0.00005 -0.00011 -0.00029 -0.00040 0.94933 D47 1.04323 0.00004 0.00037 0.00043 0.00080 1.04404 D48 3.08015 0.00004 0.00022 0.00048 0.00070 3.08085 D49 -1.08083 0.00001 0.00036 0.00018 0.00054 -1.08029 D50 -1.04172 -0.00002 -0.00007 -0.00035 -0.00042 -1.04214 D51 0.99519 -0.00002 -0.00021 -0.00030 -0.00052 0.99467 D52 3.11740 -0.00004 -0.00008 -0.00060 -0.00068 3.11672 D53 0.00025 0.00000 -0.00023 0.00020 -0.00003 0.00022 D54 2.12979 -0.00003 0.00021 -0.00024 -0.00003 2.12976 D55 -2.08566 0.00003 0.00015 0.00019 0.00032 -2.08534 D56 -2.12909 0.00001 -0.00041 0.00020 -0.00021 -2.12930 D57 0.00045 -0.00002 0.00003 -0.00024 -0.00021 0.00024 D58 2.06818 0.00004 -0.00002 0.00018 0.00014 2.06832 D59 2.08610 -0.00003 -0.00036 0.00004 -0.00030 2.08580 D60 -2.06755 -0.00006 0.00008 -0.00039 -0.00030 -2.06785 D61 0.00018 0.00000 0.00002 0.00003 0.00005 0.00023 D62 2.40648 0.00004 0.00565 0.00038 0.00599 2.41248 D63 -1.74425 0.00005 0.00610 0.00111 0.00720 -1.73705 D64 0.34265 0.00008 0.00589 0.00078 0.00663 0.34928 D65 -2.40605 -0.00011 -0.00564 -0.00107 -0.00668 -2.41273 D66 -0.34295 -0.00007 -0.00592 -0.00082 -0.00670 -0.34965 D67 1.74370 -0.00005 -0.00620 -0.00082 -0.00702 1.73667 D68 -0.58106 -0.00015 -0.01016 -0.00161 -0.01175 -0.59281 D69 -2.64420 -0.00001 -0.00903 -0.00146 -0.01046 -2.65466 D70 1.52102 0.00003 -0.00958 -0.00151 -0.01111 1.50991 D71 0.58119 0.00015 0.01025 0.00152 0.01176 0.59294 D72 2.64439 0.00000 0.00901 0.00150 0.01049 2.65488 D73 -1.52094 -0.00002 0.00984 0.00125 0.01112 -1.50982 D74 0.00092 0.00000 -0.00042 -0.00018 -0.00061 0.00032 D75 -2.10155 0.00001 -0.00053 -0.00026 -0.00078 -2.10233 D76 2.11282 0.00001 -0.00047 -0.00027 -0.00074 2.11208 D77 -2.11063 -0.00001 -0.00034 -0.00046 -0.00079 -2.11143 D78 2.07008 0.00000 -0.00044 -0.00053 -0.00097 2.06911 D79 0.00127 0.00000 -0.00039 -0.00054 -0.00093 0.00034 D80 2.10369 -0.00001 -0.00036 -0.00028 -0.00063 2.10305 D81 0.00122 0.00000 -0.00046 -0.00035 -0.00081 0.00041 D82 -2.06760 0.00000 -0.00041 -0.00036 -0.00077 -2.06837 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.016931 0.001800 NO RMS Displacement 0.003297 0.001200 NO Predicted change in Energy=-3.307489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854891 0.610276 1.431627 2 6 0 -0.758156 1.258702 0.069958 3 6 0 -0.676328 -1.333764 0.038332 4 6 0 -0.812712 -0.726096 1.415300 5 1 0 -0.934893 1.205141 2.336901 6 1 0 -0.854285 -1.346775 2.305710 7 6 0 0.550621 0.790494 -0.603319 8 1 0 0.621974 1.206523 -1.619553 9 6 0 0.599912 -0.767888 -0.622166 10 1 0 0.696876 -1.153862 -1.648078 11 1 0 -0.633462 -2.426755 0.062756 12 1 0 -0.783969 2.351308 0.120940 13 8 0 1.694565 1.172647 0.157639 14 8 0 1.766118 -1.095385 0.130473 15 6 0 2.566629 0.065086 0.137862 16 1 0 3.178612 0.073447 1.044091 17 1 0 3.212104 0.096160 -0.759551 18 6 0 -1.867202 -0.841521 -0.835193 19 1 0 -1.750848 -1.215102 -1.860586 20 1 0 -2.796890 -1.267019 -0.446008 21 6 0 -1.916491 0.713867 -0.816017 22 1 0 -2.870784 1.069961 -0.416812 23 1 0 -1.825167 1.119221 -1.831822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511277 0.000000 3 C 2.398426 2.593950 0.000000 4 C 1.337137 2.398405 1.511258 0.000000 5 H 1.086179 2.274452 3.434576 2.143351 0.000000 6 H 2.143378 3.434580 2.274388 1.086187 2.553379 7 C 2.479707 1.544480 2.535664 2.869416 3.320177 8 H 3.441852 2.182185 3.299580 3.873458 4.251748 9 C 2.869470 2.535834 1.544430 2.479622 3.873570 10 H 3.873596 3.299884 2.182208 3.441820 4.909951 11 H 3.338621 3.687572 1.094103 2.180308 4.295726 12 H 2.180396 1.094100 3.687570 3.338655 2.499392 13 O 2.905001 2.455796 3.452168 3.387237 3.415301 14 O 3.387029 3.452151 2.455780 2.904741 4.178062 15 C 3.698359 3.533204 3.533193 3.698346 4.289073 16 H 4.087482 4.225152 4.225204 4.087509 4.457915 17 H 4.648228 4.219307 4.219147 4.648142 5.292960 18 C 2.875928 2.541696 1.556769 2.487969 3.888471 19 H 3.869549 3.291222 2.185077 3.442477 4.913476 20 H 3.289546 3.286628 2.176195 2.773811 4.162113 21 C 2.487897 1.556771 2.541793 2.875865 3.338529 22 H 2.773422 2.176181 3.286441 3.289091 3.368811 23 H 3.442465 2.185116 3.291572 3.869633 4.263592 6 7 8 9 10 6 H 0.000000 7 C 3.873517 0.000000 8 H 4.909823 1.100410 0.000000 9 C 3.319979 1.559275 2.212140 0.000000 10 H 4.251559 2.212110 2.361746 1.100397 0.000000 11 H 2.499192 3.492334 4.196069 2.177653 2.513366 12 H 4.295811 2.177573 2.513270 3.492381 4.196254 13 O 4.178317 1.426081 2.076057 2.360516 3.109444 14 O 3.414874 2.360598 3.109733 1.426099 2.076040 15 C 4.289005 2.267125 2.858858 2.267038 2.858564 16 H 4.457911 3.183465 3.862028 3.183386 3.861745 17 H 5.292769 2.754995 2.946402 2.754813 2.945913 18 C 3.338646 2.926278 3.317484 2.477389 2.707921 19 H 4.263706 3.301499 3.398919 2.694394 2.457695 20 H 3.369278 3.932421 4.379983 3.437795 3.696510 21 C 3.888407 2.477449 2.707801 2.926681 3.318197 22 H 4.161612 3.437863 3.696565 3.932632 4.380595 23 H 4.913545 2.694744 2.457880 3.302341 3.400202 11 12 13 14 15 11 H 0.000000 12 H 4.780787 0.000000 13 O 4.287704 2.744763 0.000000 14 O 2.745017 4.287509 2.269323 0.000000 15 C 4.056537 4.056305 1.409815 1.409810 0.000000 16 H 4.663254 4.662929 2.048519 2.048415 1.093547 17 H 4.672223 4.672211 2.074364 2.074318 1.105872 18 C 2.200316 3.504532 4.210555 3.768020 4.628999 19 H 2.532962 4.192921 4.652467 4.043229 4.926792 20 H 2.506840 4.179183 5.146798 4.602482 5.557224 21 C 3.504556 2.200388 3.768052 4.210801 4.629165 22 H 4.178830 2.507155 4.602494 5.146757 5.557239 23 H 4.193272 2.532866 4.043429 4.653215 4.927344 16 17 18 19 20 16 H 0.000000 17 H 1.804095 0.000000 18 C 5.461603 5.165686 0.000000 19 H 5.864902 5.250007 1.097511 0.000000 20 H 6.302687 6.169649 1.093999 1.760093 0.000000 21 C 5.461704 5.165969 1.556287 2.199883 2.199072 22 H 6.302577 6.169869 2.199087 2.925791 2.338330 23 H 5.865349 5.250763 2.199897 2.335683 2.925555 21 22 23 21 C 0.000000 22 H 1.094003 0.000000 23 H 1.097503 1.760113 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 -0.781924 0.668357 1.471019 2 6 0 -0.760763 1.296943 0.096832 3 6 0 -0.760655 -1.297007 0.096488 4 6 0 -0.781872 -0.668780 1.470817 5 1 0 -0.780265 1.276324 2.371108 6 1 0 -0.780103 -1.277056 2.370705 7 6 0 0.482854 0.779659 -0.658980 8 1 0 0.495732 1.180946 -1.683532 9 6 0 0.483034 -0.779616 -0.659031 10 1 0 0.496248 -1.180800 -1.683604 11 1 0 -0.749630 -2.390432 0.133424 12 1 0 -0.749530 2.390356 0.133933 13 8 0 1.688310 1.134746 0.015184 14 8 0 1.688406 -1.134577 0.015386 15 6 0 2.522586 0.000110 -0.049348 16 1 0 3.196348 0.000124 0.811982 17 1 0 3.104443 0.000012 -0.989771 18 6 0 -1.994030 -0.778075 -0.699141 19 1 0 -1.961068 -1.167477 -1.724719 20 1 0 -2.906836 -1.169355 -0.240317 21 6 0 -1.994275 0.778212 -0.698719 22 1 0 -2.907015 1.168975 -0.239313 23 1 0 -1.961781 1.168206 -1.724078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0742929 1.1389044 1.0331833 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 673.6199813976 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= 8.62D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo Product\EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000188 0.000145 0.000045 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.587280622 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 -0.000000204 0.000101374 -0.000010910 2 6 0.000035066 0.000003122 -0.000019215 3 6 0.000017472 -0.000020209 -0.000017059 4 6 -0.000001587 -0.000103773 -0.000000587 5 1 0.000002464 0.000015851 0.000002638 6 1 -0.000000596 -0.000007488 0.000001293 7 6 0.000010449 0.000085488 0.000076511 8 1 -0.000002184 0.000001617 0.000000547 9 6 0.000005225 -0.000089787 0.000075804 10 1 -0.000007199 -0.000007916 -0.000006835 11 1 0.000003579 0.000002329 -0.000005585 12 1 -0.000009079 -0.000001277 0.000002661 13 8 -0.000023841 -0.000015009 -0.000077740 14 8 -0.000050843 0.000033877 -0.000095589 15 6 0.000045960 -0.000011467 0.000067647 16 1 -0.000005246 0.000010689 0.000002085 17 1 0.000002136 0.000006183 -0.000001138 18 6 -0.000015922 0.000017750 -0.000000901 19 1 -0.000001629 -0.000002013 0.000002359 20 1 -0.000004252 -0.000003565 0.000000553 21 6 0.000003050 -0.000019659 0.000007865 22 1 -0.000002053 0.000002052 -0.000002636 23 1 -0.000000766 0.000001830 -0.000001767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103773 RMS 0.000033907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106384 RMS 0.000014237 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -3.46D-06 DEPred=-3.31D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 2.5737D+00 1.0120D-01 Trust test= 1.05D+00 RLast= 3.37D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00523 0.00637 0.00981 0.01247 0.02110 Eigenvalues --- 0.02165 0.02626 0.03020 0.03431 0.03977 Eigenvalues --- 0.04280 0.04766 0.04813 0.05105 0.05157 Eigenvalues --- 0.05228 0.05344 0.05983 0.07013 0.07295 Eigenvalues --- 0.07842 0.07868 0.07912 0.08226 0.08815 Eigenvalues --- 0.08974 0.09495 0.09806 0.10186 0.10634 Eigenvalues --- 0.11752 0.11975 0.12130 0.15627 0.15988 Eigenvalues --- 0.16369 0.17717 0.19299 0.20206 0.22058 Eigenvalues --- 0.24554 0.28157 0.29013 0.31805 0.33233 Eigenvalues --- 0.33824 0.33829 0.33871 0.33880 0.34408 Eigenvalues --- 0.34919 0.34970 0.35154 0.35163 0.35796 Eigenvalues --- 0.35840 0.39193 0.39454 0.41033 0.42713 Eigenvalues --- 0.42803 0.45272 0.47808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.55293653D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81498 0.27304 -0.06275 -0.04870 0.02344 Iteration 1 RMS(Cart)= 0.00065399 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85590 -0.00001 -0.00003 0.00004 0.00001 2.85591 R2 2.52682 0.00011 0.00019 0.00002 0.00021 2.52704 R3 2.05258 0.00001 0.00001 0.00002 0.00003 2.05261 R4 2.91864 -0.00003 0.00012 -0.00026 -0.00014 2.91851 R5 2.06755 0.00000 -0.00001 0.00001 0.00000 2.06755 R6 2.94187 0.00001 -0.00002 0.00003 0.00001 2.94188 R7 2.85586 0.00000 -0.00003 0.00006 0.00003 2.85589 R8 2.91855 -0.00002 0.00015 -0.00020 -0.00005 2.91850 R9 2.06756 0.00000 -0.00002 0.00001 -0.00001 2.06755 R10 2.94187 0.00002 -0.00004 0.00006 0.00001 2.94188 R11 2.05260 0.00001 0.00001 0.00000 0.00001 2.05261 R12 2.07947 0.00000 -0.00002 0.00002 -0.00001 2.07947 R13 2.94660 0.00006 -0.00014 0.00021 0.00007 2.94667 R14 2.69490 -0.00004 -0.00001 -0.00011 -0.00012 2.69478 R15 2.07945 0.00001 -0.00001 0.00003 0.00001 2.07946 R16 2.69494 -0.00005 0.00000 -0.00014 -0.00014 2.69479 R17 2.66416 0.00001 0.00002 0.00001 0.00003 2.66419 R18 2.66415 0.00002 0.00004 0.00002 0.00006 2.66421 R19 2.06650 0.00000 0.00006 -0.00003 0.00003 2.06653 R20 2.08979 0.00000 -0.00004 0.00003 -0.00001 2.08979 R21 2.07400 0.00000 -0.00001 0.00000 0.00000 2.07399 R22 2.06736 0.00000 0.00001 0.00000 0.00001 2.06737 R23 2.94096 0.00001 0.00003 -0.00007 -0.00004 2.94092 R24 2.06737 0.00000 0.00000 0.00000 0.00000 2.06737 R25 2.07398 0.00000 -0.00001 0.00002 0.00001 2.07399 A1 1.99961 0.00000 -0.00003 0.00002 -0.00001 1.99960 A2 2.11844 -0.00001 -0.00001 -0.00007 -0.00007 2.11837 A3 2.16501 0.00001 0.00002 0.00005 0.00008 2.16508 A4 1.89330 0.00001 -0.00002 -0.00002 -0.00004 1.89326 A5 1.96598 0.00000 0.00002 -0.00006 -0.00004 1.96594 A6 1.89124 0.00000 0.00002 -0.00001 0.00001 1.89125 A7 1.92095 0.00000 -0.00006 0.00014 0.00008 1.92103 A8 1.85077 0.00000 -0.00001 0.00005 0.00004 1.85080 A9 1.93742 0.00000 0.00005 -0.00009 -0.00004 1.93738 A10 1.89327 0.00000 -0.00004 -0.00002 -0.00006 1.89321 A11 1.96588 0.00000 0.00002 0.00001 0.00003 1.96591 A12 1.89134 0.00000 0.00002 -0.00007 -0.00004 1.89129 A13 1.92112 0.00000 0.00000 0.00003 0.00003 1.92114 A14 1.85075 -0.00001 -0.00001 0.00006 0.00005 1.85080 A15 1.93732 0.00001 0.00000 -0.00002 -0.00001 1.93731 A16 1.99966 -0.00001 -0.00001 -0.00002 -0.00003 1.99962 A17 2.16504 0.00001 0.00002 0.00003 0.00005 2.16510 A18 2.11835 0.00000 -0.00002 -0.00001 -0.00002 2.11833 A19 1.92081 0.00000 -0.00009 0.00002 -0.00006 1.92075 A20 1.91244 0.00000 0.00001 -0.00004 -0.00003 1.91241 A21 1.94539 0.00001 -0.00002 0.00009 0.00007 1.94547 A22 1.94404 0.00000 0.00005 -0.00008 -0.00004 1.94401 A23 1.91714 0.00000 -0.00006 0.00000 -0.00007 1.91707 A24 1.82235 0.00000 0.00012 0.00001 0.00013 1.82248 A25 1.91229 0.00001 0.00003 0.00004 0.00007 1.91236 A26 1.92092 -0.00001 -0.00006 -0.00003 -0.00009 1.92083 A27 1.94541 0.00002 -0.00003 0.00009 0.00006 1.94547 A28 1.94401 0.00000 0.00005 -0.00005 0.00000 1.94401 A29 1.82243 -0.00002 0.00007 -0.00005 0.00002 1.82245 A30 1.91711 0.00000 -0.00004 0.00000 -0.00004 1.91706 A31 1.85270 0.00002 0.00049 0.00004 0.00053 1.85323 A32 1.85258 0.00004 0.00051 0.00010 0.00061 1.85319 A33 1.87078 -0.00002 0.00020 0.00001 0.00020 1.87099 A34 1.90555 0.00001 0.00004 -0.00017 -0.00013 1.90543 A35 1.92875 -0.00001 -0.00014 0.00009 -0.00006 1.92869 A36 1.90541 0.00003 0.00006 -0.00005 0.00001 1.90542 A37 1.92869 0.00000 -0.00010 0.00012 0.00002 1.92871 A38 1.92371 0.00000 -0.00005 0.00000 -0.00005 1.92366 A39 1.91295 0.00000 -0.00004 0.00002 -0.00002 1.91293 A40 1.90443 0.00000 0.00001 0.00001 0.00002 1.90445 A41 1.91063 0.00000 0.00000 0.00000 0.00000 1.91062 A42 1.86510 0.00000 0.00000 -0.00002 -0.00002 1.86508 A43 1.93378 0.00000 0.00000 0.00000 0.00000 1.93378 A44 1.93630 0.00000 0.00004 -0.00002 0.00002 1.93632 A45 1.91052 0.00001 0.00003 0.00003 0.00005 1.91057 A46 1.90441 0.00000 0.00000 0.00003 0.00002 1.90443 A47 1.91301 -0.00001 -0.00004 0.00000 -0.00003 1.91297 A48 1.93631 0.00000 0.00000 0.00000 0.00000 1.93631 A49 1.93381 -0.00001 0.00001 -0.00002 -0.00001 1.93379 A50 1.86513 0.00000 0.00000 -0.00003 -0.00003 1.86510 D1 -0.99895 0.00000 0.00000 -0.00008 -0.00008 -0.99903 D2 -3.12986 -0.00001 0.00007 -0.00020 -0.00013 -3.12999 D3 1.00295 -0.00001 -0.00001 -0.00004 -0.00005 1.00290 D4 2.12587 0.00000 0.00005 -0.00018 -0.00013 2.12574 D5 -0.00504 0.00000 0.00012 -0.00030 -0.00018 -0.00522 D6 -2.15541 0.00000 0.00003 -0.00014 -0.00010 -2.15552 D7 0.00001 0.00000 -0.00003 0.00004 0.00001 0.00002 D8 3.12424 0.00000 0.00004 -0.00010 -0.00006 3.12418 D9 -3.12430 0.00000 -0.00008 0.00014 0.00006 -3.12424 D10 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00008 D11 3.09023 0.00000 0.00005 -0.00006 0.00000 3.09023 D12 0.94687 0.00001 0.00005 0.00006 0.00010 0.94697 D13 -1.06142 0.00000 -0.00010 0.00002 -0.00008 -1.06150 D14 -1.03480 0.00000 0.00003 -0.00006 -0.00003 -1.03483 D15 3.10502 0.00001 0.00002 0.00006 0.00008 3.10510 D16 1.09674 0.00000 -0.00013 0.00002 -0.00011 1.09663 D17 1.06200 0.00000 0.00005 -0.00006 -0.00001 1.06199 D18 -1.08136 0.00001 0.00004 0.00005 0.00009 -1.08127 D19 -3.08964 0.00001 -0.00011 0.00002 -0.00009 -3.08973 D20 -0.94983 -0.00001 0.00002 0.00008 0.00010 -0.94974 D21 1.17215 0.00000 0.00003 0.00011 0.00014 1.17229 D22 -3.07416 0.00000 0.00001 0.00009 0.00010 -3.07406 D23 1.07978 0.00000 0.00000 0.00008 0.00008 1.07986 D24 -3.08142 0.00000 0.00002 0.00011 0.00012 -3.08129 D25 -1.04454 0.00000 -0.00001 0.00009 0.00008 -1.04446 D26 -3.11736 0.00000 -0.00005 0.00022 0.00017 -3.11718 D27 -0.99537 0.00001 -0.00004 0.00026 0.00022 -0.99515 D28 1.04150 0.00000 -0.00006 0.00023 0.00017 1.04168 D29 0.99912 -0.00001 0.00001 -0.00004 -0.00003 0.99909 D30 -2.12562 -0.00001 -0.00006 0.00009 0.00004 -2.12559 D31 3.13015 0.00000 -0.00001 0.00000 -0.00002 3.13013 D32 0.00541 0.00000 -0.00008 0.00013 0.00005 0.00546 D33 -1.00279 0.00000 0.00002 -0.00006 -0.00004 -1.00284 D34 2.15565 0.00000 -0.00004 0.00007 0.00003 2.15567 D35 -0.94722 0.00000 -0.00001 0.00002 0.00001 -0.94721 D36 -3.09052 0.00000 -0.00004 0.00008 0.00003 -3.09049 D37 1.06108 -0.00001 0.00008 0.00003 0.00011 1.06119 D38 -3.10533 0.00000 0.00000 -0.00001 -0.00001 -3.10534 D39 1.03455 0.00000 -0.00003 0.00005 0.00001 1.03457 D40 -1.09703 -0.00001 0.00008 0.00001 0.00009 -1.09694 D41 1.08109 -0.00001 0.00000 -0.00004 -0.00004 1.08105 D42 -1.06221 0.00000 -0.00003 0.00002 -0.00002 -1.06223 D43 3.08939 -0.00001 0.00008 -0.00002 0.00006 3.08945 D44 3.07365 0.00000 -0.00001 0.00014 0.00013 3.07378 D45 -1.17272 0.00000 -0.00003 0.00013 0.00011 -1.17261 D46 0.94933 0.00000 0.00002 0.00012 0.00014 0.94947 D47 1.04404 0.00001 0.00002 0.00016 0.00019 1.04422 D48 3.08085 0.00000 0.00000 0.00016 0.00016 3.08102 D49 -1.08029 0.00001 0.00005 0.00014 0.00020 -1.08009 D50 -1.04214 0.00000 0.00003 0.00010 0.00013 -1.04201 D51 0.99467 0.00000 0.00001 0.00010 0.00011 0.99478 D52 3.11672 0.00001 0.00006 0.00008 0.00014 3.11686 D53 0.00022 0.00000 -0.00002 -0.00004 -0.00006 0.00016 D54 2.12976 -0.00001 -0.00005 -0.00008 -0.00013 2.12963 D55 -2.08534 -0.00002 -0.00004 -0.00014 -0.00017 -2.08552 D56 -2.12930 0.00001 0.00005 0.00001 0.00006 -2.12924 D57 0.00024 0.00000 0.00002 -0.00003 -0.00001 0.00023 D58 2.06832 -0.00001 0.00004 -0.00009 -0.00005 2.06827 D59 2.08580 0.00001 0.00003 0.00005 0.00009 2.08588 D60 -2.06785 0.00000 0.00000 0.00001 0.00001 -2.06784 D61 0.00023 0.00000 0.00002 -0.00005 -0.00003 0.00020 D62 2.41248 0.00000 -0.00104 -0.00005 -0.00109 2.41139 D63 -1.73705 0.00000 -0.00121 0.00004 -0.00116 -1.73821 D64 0.34928 -0.00001 -0.00112 -0.00005 -0.00117 0.34812 D65 -2.41273 0.00000 0.00103 0.00006 0.00109 -2.41163 D66 -0.34965 0.00001 0.00109 0.00012 0.00121 -0.34844 D67 1.73667 0.00000 0.00116 0.00004 0.00120 1.73787 D68 -0.59281 0.00003 0.00197 0.00015 0.00212 -0.59069 D69 -2.65466 0.00001 0.00177 0.00029 0.00207 -2.65260 D70 1.50991 0.00001 0.00190 0.00035 0.00224 1.51215 D71 0.59294 -0.00003 -0.00195 -0.00016 -0.00211 0.59083 D72 2.65488 -0.00002 -0.00176 -0.00038 -0.00214 2.65274 D73 -1.50982 0.00000 -0.00184 -0.00034 -0.00218 -1.51200 D74 0.00032 0.00000 -0.00003 -0.00012 -0.00015 0.00017 D75 -2.10233 0.00000 -0.00004 -0.00017 -0.00021 -2.10254 D76 2.11208 0.00000 -0.00005 -0.00011 -0.00016 2.11192 D77 -2.11143 0.00000 0.00003 -0.00015 -0.00012 -2.11155 D78 2.06911 0.00000 0.00001 -0.00020 -0.00019 2.06892 D79 0.00034 0.00000 0.00001 -0.00014 -0.00014 0.00020 D80 2.10305 0.00000 0.00000 -0.00012 -0.00011 2.10294 D81 0.00041 0.00000 -0.00001 -0.00017 -0.00018 0.00023 D82 -2.06837 0.00000 -0.00001 -0.00011 -0.00013 -2.06849 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003406 0.001800 NO RMS Displacement 0.000654 0.001200 YES Predicted change in Energy=-1.831855D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854400 0.610312 1.431471 2 6 0 -0.758057 1.258707 0.069755 3 6 0 -0.676284 -1.333821 0.038111 4 6 0 -0.812257 -0.726173 1.415147 5 1 0 -0.934070 1.205269 2.336730 6 1 0 -0.853521 -1.346890 2.305553 7 6 0 0.550516 0.790534 -0.603779 8 1 0 0.621552 1.206548 -1.620037 9 6 0 0.599749 -0.767885 -0.622681 10 1 0 0.696354 -1.153836 -1.648644 11 1 0 -0.633415 -2.426809 0.062468 12 1 0 -0.783960 2.351309 0.120756 13 8 0 1.694643 1.172788 0.156733 14 8 0 1.766161 -1.095450 0.129464 15 6 0 2.566597 0.065098 0.138434 16 1 0 3.176914 0.073429 1.045806 17 1 0 3.213766 0.096290 -0.757748 18 6 0 -1.867462 -0.841544 -0.834993 19 1 0 -1.751508 -1.215199 -1.860402 20 1 0 -2.797044 -1.266968 -0.445455 21 6 0 -1.916625 0.713830 -0.815900 22 1 0 -2.870821 1.070022 -0.416547 23 1 0 -1.825495 1.119106 -1.831758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511281 0.000000 3 C 2.398506 2.594011 0.000000 4 C 1.337250 2.398493 1.511274 0.000000 5 H 1.086193 2.274426 3.434688 2.143508 0.000000 6 H 2.143516 3.434682 2.274396 1.086193 2.553620 7 C 2.479619 1.544408 2.535733 2.869427 3.320029 8 H 3.441749 2.182072 3.299592 3.873443 4.251584 9 C 2.869412 2.535780 1.544406 2.479565 3.873507 10 H 3.873522 3.299784 2.182126 3.441746 4.909875 11 H 3.338729 3.687630 1.094099 2.180340 4.295888 12 H 2.180368 1.094099 3.687629 3.338734 2.499296 13 O 2.904989 2.455746 3.452311 3.387360 3.415198 14 O 3.387062 3.452144 2.455749 2.904752 4.178107 15 C 3.697625 3.533093 3.533173 3.697670 4.288026 16 H 4.085153 4.223927 4.224090 4.085249 4.455080 17 H 4.648320 4.220350 4.220319 4.648309 5.292464 18 C 2.875942 2.541732 1.556777 2.487950 3.888508 19 H 3.869590 3.291301 2.185070 3.442464 4.913531 20 H 3.289514 3.286631 2.176219 2.773748 4.162113 21 C 2.487913 1.556777 2.541782 2.875900 3.338563 22 H 2.773528 2.176204 3.286513 3.289241 3.368951 23 H 3.442465 2.185100 3.291497 3.869638 4.263608 6 7 8 9 10 6 H 0.000000 7 C 3.873514 0.000000 8 H 4.909801 1.100407 0.000000 9 C 3.319910 1.559311 2.212144 0.000000 10 H 4.251477 2.212146 2.361743 1.100404 0.000000 11 H 2.499220 3.492402 4.196076 2.177648 2.513295 12 H 4.295911 2.177567 2.513226 3.492381 4.196207 13 O 4.178438 1.426017 2.075952 2.360613 3.109525 14 O 3.414868 2.360587 3.109675 1.426022 2.075949 15 C 4.288045 2.267536 2.859778 2.267520 2.859590 16 H 4.455186 3.183290 3.862713 3.183307 3.862566 17 H 5.292392 2.756553 2.948863 2.756470 2.948538 18 C 3.338635 2.926390 3.317554 2.477424 2.707897 19 H 4.263673 3.301724 3.399124 2.694522 2.457771 20 H 3.369231 3.932498 4.380037 3.437833 3.696524 21 C 3.888473 2.477430 2.707720 2.926593 3.318026 22 H 4.161825 3.437836 3.696443 3.932588 4.380450 23 H 4.913574 2.694684 2.457745 3.302183 3.399930 11 12 13 14 15 11 H 0.000000 12 H 4.780845 0.000000 13 O 4.287871 2.744756 0.000000 14 O 2.744991 4.287580 2.269528 0.000000 15 C 4.056532 4.056268 1.409828 1.409840 0.000000 16 H 4.662269 4.661864 2.048454 2.048459 1.093563 17 H 4.673284 4.673189 2.074333 2.074355 1.105867 18 C 2.200312 3.504532 4.210659 3.768005 4.629302 19 H 2.532896 4.192984 4.652663 4.043254 4.927528 20 H 2.506892 4.179119 5.146872 4.602477 5.557335 21 C 3.504536 2.200362 3.768012 4.210714 4.629350 22 H 4.178907 2.507066 4.602464 5.146746 5.557283 23 H 4.193169 2.532870 4.043310 4.653025 4.927785 16 17 18 19 20 16 H 0.000000 17 H 1.804075 0.000000 18 C 5.460798 5.167628 0.000000 19 H 5.864806 5.252599 1.097509 0.000000 20 H 6.301484 6.171372 1.094005 1.760085 0.000000 21 C 5.460787 5.167750 1.556268 2.199864 2.199074 22 H 6.301331 6.171448 2.199070 2.925715 2.338333 23 H 5.864973 5.252980 2.199875 2.335653 2.925593 21 22 23 21 C 0.000000 22 H 1.094004 0.000000 23 H 1.097507 1.760096 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 -0.781400 0.668412 1.471064 2 6 0 -0.760634 1.296981 0.096859 3 6 0 -0.760707 -1.297029 0.096493 4 6 0 -0.781450 -0.668838 1.470864 5 1 0 -0.779359 1.276456 2.371115 6 1 0 -0.779385 -1.277164 2.370725 7 6 0 0.482722 0.779680 -0.659224 8 1 0 0.495278 1.180964 -1.683776 9 6 0 0.482763 -0.779632 -0.659331 10 1 0 0.495575 -1.180779 -1.683932 11 1 0 -0.749735 -2.390453 0.133358 12 1 0 -0.749437 2.390392 0.133990 13 8 0 1.688364 1.134796 0.014454 14 8 0 1.688303 -1.134733 0.014551 15 6 0 2.522574 0.000013 -0.048615 16 1 0 3.194773 0.000029 0.813956 17 1 0 3.106189 -0.000030 -0.987943 18 6 0 -1.994348 -0.777987 -0.698667 19 1 0 -1.961829 -1.167448 -1.724234 20 1 0 -2.907029 -1.169151 -0.239481 21 6 0 -1.994399 0.778281 -0.698331 22 1 0 -2.907000 1.169182 -0.238764 23 1 0 -1.962109 1.168205 -1.723728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0742400 1.1389287 1.0331645 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 673.6147554902 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= 8.62D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo Product\EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000064 0.000023 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.587280802 A.U. after 7 cycles NFock= 7 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 0.000001283 -0.000008541 -0.000005745 2 6 -0.000000136 -0.000001550 0.000010714 3 6 -0.000003903 0.000001852 0.000010376 4 6 -0.000000083 0.000006498 0.000000528 5 1 0.000000901 0.000000499 0.000000313 6 1 -0.000002973 0.000001902 0.000001254 7 6 0.000032366 0.000040724 0.000014123 8 1 -0.000002995 -0.000001104 -0.000005030 9 6 0.000038282 -0.000035679 0.000022450 10 1 -0.000007736 -0.000000508 -0.000006274 11 1 0.000006430 0.000001040 -0.000002749 12 1 -0.000003524 -0.000000050 0.000000129 13 8 -0.000033374 -0.000015627 -0.000018047 14 8 -0.000027565 0.000019140 -0.000023076 15 6 0.000014150 -0.000005582 0.000007858 16 1 0.000000455 -0.000000605 -0.000001909 17 1 -0.000003760 -0.000001647 -0.000001736 18 6 -0.000007016 0.000009742 -0.000005364 19 1 -0.000001381 -0.000001377 -0.000000125 20 1 0.000001227 -0.000001770 0.000002042 21 6 -0.000000501 -0.000010651 0.000000412 22 1 0.000000243 0.000002466 0.000000507 23 1 -0.000000390 0.000000830 -0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040724 RMS 0.000012465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033429 RMS 0.000004626 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.79D-07 DEPred=-1.83D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 6.12D-03 DXMaxT set to 1.53D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00521 0.00657 0.00991 0.01248 0.02108 Eigenvalues --- 0.02163 0.02613 0.03010 0.03422 0.03977 Eigenvalues --- 0.04332 0.04763 0.04813 0.05073 0.05154 Eigenvalues --- 0.05236 0.05350 0.06001 0.07003 0.07317 Eigenvalues --- 0.07843 0.07867 0.07913 0.08222 0.08778 Eigenvalues --- 0.08975 0.09442 0.09874 0.10158 0.10668 Eigenvalues --- 0.11792 0.11993 0.12130 0.15665 0.15994 Eigenvalues --- 0.16398 0.17690 0.19312 0.20092 0.21996 Eigenvalues --- 0.24553 0.28152 0.29019 0.31797 0.33236 Eigenvalues --- 0.33824 0.33828 0.33870 0.33880 0.34413 Eigenvalues --- 0.34920 0.34980 0.35155 0.35171 0.35794 Eigenvalues --- 0.35836 0.39172 0.39420 0.40998 0.42716 Eigenvalues --- 0.42745 0.44230 0.49426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01651 -0.01018 -0.01009 0.00009 0.00367 Iteration 1 RMS(Cart)= 0.00004431 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85591 0.00000 -0.00001 -0.00001 -0.00002 2.85589 R2 2.52704 -0.00001 -0.00001 -0.00001 -0.00001 2.52702 R3 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R4 2.91851 0.00001 0.00001 0.00003 0.00003 2.91854 R5 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R6 2.94188 0.00000 0.00000 0.00001 0.00001 2.94189 R7 2.85589 0.00000 -0.00001 0.00000 -0.00001 2.85589 R8 2.91850 0.00000 0.00000 0.00002 0.00003 2.91853 R9 2.06755 0.00000 0.00000 0.00000 -0.00001 2.06754 R10 2.94188 0.00001 0.00000 0.00001 0.00002 2.94190 R11 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R12 2.07947 0.00000 0.00000 0.00001 0.00001 2.07948 R13 2.94667 0.00002 -0.00001 0.00006 0.00005 2.94672 R14 2.69478 -0.00003 -0.00001 -0.00007 -0.00008 2.69470 R15 2.07946 0.00001 0.00000 0.00001 0.00002 2.07948 R16 2.69479 -0.00003 -0.00001 -0.00007 -0.00009 2.69470 R17 2.66419 0.00001 0.00000 0.00001 0.00002 2.66420 R18 2.66421 0.00000 0.00000 -0.00001 -0.00001 2.66420 R19 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R20 2.08979 0.00000 0.00000 0.00000 -0.00001 2.08978 R21 2.07399 0.00000 0.00000 0.00000 0.00000 2.07400 R22 2.06737 0.00000 0.00000 0.00000 0.00000 2.06737 R23 2.94092 -0.00001 0.00000 -0.00002 -0.00002 2.94090 R24 2.06737 0.00000 0.00000 0.00000 0.00000 2.06737 R25 2.07399 0.00000 0.00000 0.00000 0.00000 2.07399 A1 1.99960 0.00000 0.00001 0.00001 0.00001 1.99961 A2 2.11837 0.00000 -0.00001 -0.00001 -0.00002 2.11835 A3 2.16508 0.00000 0.00000 0.00000 0.00000 2.16509 A4 1.89326 0.00000 0.00000 0.00002 0.00002 1.89328 A5 1.96594 0.00000 0.00000 0.00000 0.00000 1.96593 A6 1.89125 0.00000 -0.00001 0.00000 0.00000 1.89125 A7 1.92103 0.00000 0.00001 0.00001 0.00002 1.92105 A8 1.85080 0.00000 -0.00001 -0.00001 -0.00002 1.85079 A9 1.93738 0.00000 0.00001 -0.00002 -0.00002 1.93736 A10 1.89321 0.00000 0.00000 0.00003 0.00003 1.89324 A11 1.96591 0.00000 0.00000 0.00002 0.00002 1.96593 A12 1.89129 0.00000 -0.00001 -0.00001 -0.00002 1.89128 A13 1.92114 0.00000 0.00001 -0.00006 -0.00004 1.92110 A14 1.85080 0.00000 -0.00001 0.00000 -0.00002 1.85078 A15 1.93731 0.00000 0.00001 0.00001 0.00002 1.93732 A16 1.99962 0.00000 0.00001 -0.00001 0.00000 1.99962 A17 2.16510 0.00000 0.00000 -0.00001 -0.00001 2.16509 A18 2.11833 0.00000 -0.00001 0.00002 0.00001 2.11834 A19 1.92075 0.00000 -0.00001 -0.00001 -0.00002 1.92073 A20 1.91241 0.00000 0.00000 -0.00003 -0.00003 1.91238 A21 1.94547 0.00000 0.00000 0.00003 0.00003 1.94549 A22 1.94401 0.00000 0.00000 -0.00001 -0.00001 1.94399 A23 1.91707 0.00000 0.00001 0.00004 0.00006 1.91713 A24 1.82248 0.00000 0.00000 -0.00003 -0.00002 1.82246 A25 1.91236 0.00000 0.00002 -0.00001 0.00001 1.91237 A26 1.92083 0.00000 -0.00003 -0.00002 -0.00005 1.92077 A27 1.94547 0.00000 -0.00001 0.00002 0.00001 1.94548 A28 1.94401 0.00000 0.00000 -0.00002 -0.00002 1.94399 A29 1.82245 0.00000 0.00001 -0.00001 0.00000 1.82245 A30 1.91706 0.00000 0.00001 0.00004 0.00005 1.91712 A31 1.85323 0.00001 0.00003 0.00003 0.00006 1.85328 A32 1.85319 0.00001 0.00003 0.00003 0.00006 1.85325 A33 1.87099 -0.00001 0.00001 -0.00004 -0.00003 1.87096 A34 1.90543 0.00000 -0.00001 0.00003 0.00002 1.90545 A35 1.92869 0.00000 0.00000 -0.00001 -0.00001 1.92868 A36 1.90542 0.00000 0.00000 0.00002 0.00002 1.90544 A37 1.92871 0.00000 0.00000 -0.00002 -0.00002 1.92868 A38 1.92366 0.00000 -0.00001 0.00002 0.00002 1.92368 A39 1.91293 0.00000 -0.00001 0.00001 0.00000 1.91293 A40 1.90445 0.00000 0.00000 -0.00002 -0.00002 1.90443 A41 1.91062 0.00000 0.00001 -0.00002 -0.00001 1.91061 A42 1.86508 0.00000 0.00000 0.00000 0.00000 1.86508 A43 1.93378 0.00000 0.00000 0.00001 0.00001 1.93379 A44 1.93632 0.00000 0.00000 0.00002 0.00002 1.93633 A45 1.91057 0.00000 0.00000 0.00002 0.00002 1.91059 A46 1.90443 0.00000 0.00000 -0.00001 -0.00002 1.90441 A47 1.91297 0.00000 0.00000 -0.00001 -0.00001 1.91297 A48 1.93631 0.00000 0.00000 0.00002 0.00001 1.93633 A49 1.93379 0.00000 0.00000 0.00000 0.00000 1.93380 A50 1.86510 0.00000 0.00000 -0.00001 -0.00001 1.86509 D1 -0.99903 0.00000 0.00000 -0.00001 -0.00002 -0.99905 D2 -3.12999 0.00000 -0.00001 -0.00004 -0.00005 -3.13004 D3 1.00290 0.00000 -0.00001 -0.00001 -0.00003 1.00287 D4 2.12574 0.00000 0.00008 -0.00003 0.00004 2.12578 D5 -0.00522 0.00000 0.00007 -0.00006 0.00001 -0.00521 D6 -2.15552 0.00000 0.00006 -0.00003 0.00003 -2.15548 D7 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D8 3.12418 0.00000 0.00008 0.00001 0.00008 3.12426 D9 -3.12424 0.00000 -0.00007 0.00002 -0.00005 -3.12429 D10 -0.00008 0.00000 0.00000 0.00003 0.00002 -0.00005 D11 3.09023 0.00000 -0.00002 -0.00001 -0.00003 3.09020 D12 0.94697 0.00000 -0.00001 0.00003 0.00001 0.94698 D13 -1.06150 0.00000 -0.00001 0.00006 0.00005 -1.06145 D14 -1.03483 0.00000 -0.00002 0.00001 -0.00001 -1.03484 D15 3.10510 0.00000 -0.00001 0.00005 0.00004 3.10514 D16 1.09663 0.00000 -0.00001 0.00008 0.00007 1.09670 D17 1.06199 0.00000 -0.00001 -0.00002 -0.00003 1.06196 D18 -1.08127 0.00000 0.00000 0.00002 0.00002 -1.08125 D19 -3.08973 0.00000 0.00000 0.00005 0.00005 -3.08969 D20 -0.94974 0.00000 0.00000 0.00004 0.00004 -0.94969 D21 1.17229 0.00000 0.00000 0.00006 0.00006 1.17235 D22 -3.07406 0.00000 0.00000 0.00003 0.00004 -3.07403 D23 1.07986 0.00000 0.00000 0.00006 0.00006 1.07992 D24 -3.08129 0.00000 0.00000 0.00008 0.00008 -3.08122 D25 -1.04446 0.00000 0.00000 0.00005 0.00005 -1.04442 D26 -3.11718 0.00000 0.00001 0.00005 0.00006 -3.11712 D27 -0.99515 0.00000 0.00001 0.00007 0.00008 -0.99507 D28 1.04168 0.00000 0.00001 0.00005 0.00005 1.04173 D29 0.99909 0.00000 -0.00003 -0.00001 -0.00003 0.99906 D30 -2.12559 0.00000 -0.00009 -0.00002 -0.00010 -2.12569 D31 3.13013 0.00000 -0.00001 -0.00004 -0.00005 3.13008 D32 0.00546 0.00000 -0.00007 -0.00005 -0.00012 0.00534 D33 -1.00284 0.00000 0.00000 -0.00002 -0.00002 -1.00286 D34 2.15567 0.00000 -0.00007 -0.00003 -0.00009 2.15558 D35 -0.94721 0.00000 0.00001 0.00004 0.00005 -0.94716 D36 -3.09049 0.00000 0.00002 0.00008 0.00010 -3.09039 D37 1.06119 0.00000 0.00003 0.00004 0.00006 1.06125 D38 -3.10534 0.00000 0.00000 0.00003 0.00002 -3.10531 D39 1.03457 0.00000 0.00000 0.00007 0.00008 1.03464 D40 -1.09694 0.00000 0.00001 0.00002 0.00004 -1.09690 D41 1.08105 0.00000 -0.00001 0.00005 0.00004 1.08109 D42 -1.06223 0.00000 0.00000 0.00009 0.00009 -1.06214 D43 3.08945 0.00000 0.00001 0.00004 0.00005 3.08950 D44 3.07378 0.00000 -0.00001 0.00006 0.00005 3.07383 D45 -1.17261 0.00000 -0.00001 0.00004 0.00003 -1.17258 D46 0.94947 0.00000 -0.00001 0.00005 0.00004 0.94951 D47 1.04422 0.00000 0.00000 0.00002 0.00002 1.04425 D48 3.08102 0.00000 0.00000 0.00001 0.00001 3.08103 D49 -1.08009 0.00000 0.00001 0.00001 0.00002 -1.08007 D50 -1.04201 0.00000 -0.00001 0.00009 0.00008 -1.04194 D51 0.99478 0.00000 -0.00001 0.00007 0.00006 0.99484 D52 3.11686 0.00000 -0.00001 0.00008 0.00007 3.11693 D53 0.00016 0.00000 0.00001 -0.00004 -0.00004 0.00012 D54 2.12963 0.00000 -0.00002 -0.00009 -0.00011 2.12951 D55 -2.08552 0.00000 0.00000 -0.00006 -0.00005 -2.08557 D56 -2.12924 0.00000 0.00002 -0.00001 0.00001 -2.12923 D57 0.00023 0.00000 -0.00001 -0.00005 -0.00006 0.00017 D58 2.06827 0.00000 0.00002 -0.00002 -0.00001 2.06826 D59 2.08588 0.00000 0.00000 -0.00004 -0.00004 2.08585 D60 -2.06784 0.00000 -0.00002 -0.00009 -0.00011 -2.06795 D61 0.00020 0.00000 0.00000 -0.00005 -0.00005 0.00015 D62 2.41139 0.00000 -0.00007 0.00003 -0.00004 2.41134 D63 -1.73821 0.00000 -0.00008 0.00007 -0.00001 -1.73822 D64 0.34812 0.00000 -0.00007 0.00006 -0.00001 0.34811 D65 -2.41163 0.00000 0.00005 0.00002 0.00007 -2.41156 D66 -0.34844 0.00000 0.00007 0.00002 0.00009 -0.34835 D67 1.73787 0.00000 0.00009 0.00001 0.00010 1.73797 D68 -0.59069 0.00000 0.00012 -0.00004 0.00008 -0.59061 D69 -2.65260 0.00000 0.00013 -0.00006 0.00006 -2.65253 D70 1.51215 0.00000 0.00013 -0.00010 0.00003 1.51218 D71 0.59083 0.00000 -0.00012 0.00000 -0.00012 0.59071 D72 2.65274 0.00000 -0.00013 0.00003 -0.00010 2.65264 D73 -1.51200 0.00000 -0.00013 0.00005 -0.00008 -1.51208 D74 0.00017 0.00000 0.00001 -0.00005 -0.00005 0.00012 D75 -2.10254 0.00000 0.00001 -0.00006 -0.00005 -2.10259 D76 2.11192 0.00000 0.00001 -0.00005 -0.00004 2.11188 D77 -2.11155 0.00000 0.00001 -0.00006 -0.00005 -2.11160 D78 2.06892 0.00000 0.00001 -0.00006 -0.00005 2.06888 D79 0.00020 0.00000 0.00001 -0.00006 -0.00005 0.00015 D80 2.10294 0.00000 0.00001 -0.00008 -0.00006 2.10288 D81 0.00023 0.00000 0.00002 -0.00008 -0.00006 0.00017 D82 -2.06849 0.00000 0.00001 -0.00008 -0.00006 -2.06855 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-7.273975D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5113 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3372 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5444 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,21) 1.5568 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5113 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5444 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,18) 1.5568 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0862 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1004 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5593 -DE/DX = 0.0 ! ! R14 R(7,13) 1.426 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1004 -DE/DX = 0.0 ! ! R16 R(9,14) 1.426 -DE/DX = 0.0 ! ! R17 R(13,15) 1.4098 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4098 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0936 -DE/DX = 0.0 ! ! R20 R(15,17) 1.1059 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0975 -DE/DX = 0.0 ! ! R22 R(18,20) 1.094 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5563 -DE/DX = 0.0 ! ! R24 R(21,22) 1.094 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5686 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.3736 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0501 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.476 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.6399 -DE/DX = 0.0 ! ! A6 A(1,2,21) 108.3605 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.0668 -DE/DX = 0.0 ! ! A8 A(7,2,21) 106.0432 -DE/DX = 0.0 ! ! A9 A(12,2,21) 111.0035 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.473 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.6381 -DE/DX = 0.0 ! ! A12 A(4,3,18) 108.3631 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.0733 -DE/DX = 0.0 ! ! A14 A(9,3,18) 106.0429 -DE/DX = 0.0 ! ! A15 A(11,3,18) 110.9995 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5701 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0509 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.3713 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.0509 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5729 -DE/DX = 0.0 ! ! A21 A(2,7,13) 111.467 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.3833 -DE/DX = 0.0 ! ! A23 A(8,7,13) 109.84 -DE/DX = 0.0 ! ! A24 A(9,7,13) 104.4205 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5701 -DE/DX = 0.0 ! ! A26 A(3,9,10) 110.0554 -DE/DX = 0.0 ! ! A27 A(3,9,14) 111.467 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.3836 -DE/DX = 0.0 ! ! A29 A(7,9,14) 104.4187 -DE/DX = 0.0 ! ! A30 A(10,9,14) 109.8396 -DE/DX = 0.0 ! ! A31 A(7,13,15) 106.1821 -DE/DX = 0.0 ! ! A32 A(9,14,15) 106.1801 -DE/DX = 0.0 ! ! A33 A(13,15,14) 107.1997 -DE/DX = 0.0 ! ! A34 A(13,15,16) 109.1728 -DE/DX = 0.0 ! ! A35 A(13,15,17) 110.5058 -DE/DX = 0.0 ! ! A36 A(14,15,16) 109.1724 -DE/DX = 0.0 ! ! A37 A(14,15,17) 110.5067 -DE/DX = 0.0 ! ! A38 A(16,15,17) 110.2177 -DE/DX = 0.0 ! ! A39 A(3,18,19) 109.6029 -DE/DX = 0.0 ! ! A40 A(3,18,20) 109.1168 -DE/DX = 0.0 ! ! A41 A(3,18,21) 109.4707 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.8612 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.7972 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9427 -DE/DX = 0.0 ! ! A45 A(2,21,18) 109.4675 -DE/DX = 0.0 ! ! A46 A(2,21,22) 109.1157 -DE/DX = 0.0 ! ! A47 A(2,21,23) 109.6054 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.9424 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.7983 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.8623 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.2404 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.3354 -DE/DX = 0.0 ! ! D3 D(4,1,2,21) 57.4618 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.7958 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -0.2992 -DE/DX = 0.0 ! ! D6 D(5,1,2,21) -123.502 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.0023 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.0058 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0045 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.0569 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2574 -DE/DX = 0.0 ! ! D13 D(1,2,7,13) -60.8193 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.2913 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.9091 -DE/DX = 0.0 ! ! D16 D(12,2,7,13) 62.8325 -DE/DX = 0.0 ! ! D17 D(21,2,7,8) 60.8475 -DE/DX = 0.0 ! ! D18 D(21,2,7,9) -61.952 -DE/DX = 0.0 ! ! D19 D(21,2,7,13) -177.0287 -DE/DX = 0.0 ! ! D20 D(1,2,21,18) -54.416 -DE/DX = 0.0 ! ! D21 D(1,2,21,22) 67.1674 -DE/DX = 0.0 ! ! D22 D(1,2,21,23) -176.1309 -DE/DX = 0.0 ! ! D23 D(7,2,21,18) 61.8715 -DE/DX = 0.0 ! ! D24 D(7,2,21,22) -176.5451 -DE/DX = 0.0 ! ! D25 D(7,2,21,23) -59.8434 -DE/DX = 0.0 ! ! D26 D(12,2,21,18) -178.6015 -DE/DX = 0.0 ! ! D27 D(12,2,21,22) -57.0181 -DE/DX = 0.0 ! ! D28 D(12,2,21,23) 59.6836 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.2435 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.7873 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.3434 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 0.3126 -DE/DX = 0.0 ! ! D33 D(18,3,4,1) -57.4583 -DE/DX = 0.0 ! ! D34 D(18,3,4,6) 123.5109 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.271 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.072 -DE/DX = 0.0 ! ! D37 D(4,3,9,14) 60.8017 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.9227 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.2764 -DE/DX = 0.0 ! ! D40 D(11,3,9,14) -62.85 -DE/DX = 0.0 ! ! D41 D(18,3,9,7) 61.9399 -DE/DX = 0.0 ! ! D42 D(18,3,9,10) -60.861 -DE/DX = 0.0 ! ! D43 D(18,3,9,14) 177.0126 -DE/DX = 0.0 ! ! D44 D(4,3,18,19) 176.1147 -DE/DX = 0.0 ! ! D45 D(4,3,18,20) -67.1857 -DE/DX = 0.0 ! ! D46 D(4,3,18,21) 54.4007 -DE/DX = 0.0 ! ! D47 D(9,3,18,19) 59.8296 -DE/DX = 0.0 ! ! D48 D(9,3,18,20) 176.5292 -DE/DX = 0.0 ! ! D49 D(9,3,18,21) -61.8844 -DE/DX = 0.0 ! ! D50 D(11,3,18,19) -59.7029 -DE/DX = 0.0 ! ! D51 D(11,3,18,20) 56.9967 -DE/DX = 0.0 ! ! D52 D(11,3,18,21) 178.5831 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0092 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 122.0186 -DE/DX = 0.0 ! ! D55 D(2,7,9,14) -119.4914 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.9963 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0131 -DE/DX = 0.0 ! ! D58 D(8,7,9,14) 118.5031 -DE/DX = 0.0 ! ! D59 D(13,7,9,3) 119.5123 -DE/DX = 0.0 ! ! D60 D(13,7,9,10) -118.4783 -DE/DX = 0.0 ! ! D61 D(13,7,9,14) 0.0116 -DE/DX = 0.0 ! ! D62 D(2,7,13,15) 138.1623 -DE/DX = 0.0 ! ! D63 D(8,7,13,15) -99.5923 -DE/DX = 0.0 ! ! D64 D(9,7,13,15) 19.9456 -DE/DX = 0.0 ! ! D65 D(3,9,14,15) -138.1764 -DE/DX = 0.0 ! ! D66 D(7,9,14,15) -19.9642 -DE/DX = 0.0 ! ! D67 D(10,9,14,15) 99.5728 -DE/DX = 0.0 ! ! D68 D(7,13,15,14) -33.844 -DE/DX = 0.0 ! ! D69 D(7,13,15,16) -151.9825 -DE/DX = 0.0 ! ! D70 D(7,13,15,17) 86.6399 -DE/DX = 0.0 ! ! D71 D(9,14,15,13) 33.8519 -DE/DX = 0.0 ! ! D72 D(9,14,15,16) 151.9907 -DE/DX = 0.0 ! ! D73 D(9,14,15,17) -86.6314 -DE/DX = 0.0 ! ! D74 D(3,18,21,2) 0.0097 -DE/DX = 0.0 ! ! D75 D(3,18,21,22) -120.4667 -DE/DX = 0.0 ! ! D76 D(3,18,21,23) 121.0042 -DE/DX = 0.0 ! ! D77 D(19,18,21,2) -120.9831 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 118.5406 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) 0.0114 -DE/DX = 0.0 ! ! D80 D(20,18,21,2) 120.4896 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 0.0133 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -118.5159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854400 0.610312 1.431471 2 6 0 -0.758057 1.258707 0.069755 3 6 0 -0.676284 -1.333821 0.038111 4 6 0 -0.812257 -0.726173 1.415147 5 1 0 -0.934070 1.205269 2.336730 6 1 0 -0.853521 -1.346890 2.305553 7 6 0 0.550516 0.790534 -0.603779 8 1 0 0.621552 1.206548 -1.620037 9 6 0 0.599749 -0.767885 -0.622681 10 1 0 0.696354 -1.153836 -1.648644 11 1 0 -0.633415 -2.426809 0.062468 12 1 0 -0.783960 2.351309 0.120756 13 8 0 1.694643 1.172788 0.156733 14 8 0 1.766161 -1.095450 0.129464 15 6 0 2.566597 0.065098 0.138434 16 1 0 3.176914 0.073429 1.045806 17 1 0 3.213766 0.096290 -0.757748 18 6 0 -1.867462 -0.841544 -0.834993 19 1 0 -1.751508 -1.215199 -1.860402 20 1 0 -2.797044 -1.266968 -0.445455 21 6 0 -1.916625 0.713830 -0.815900 22 1 0 -2.870821 1.070022 -0.416547 23 1 0 -1.825495 1.119106 -1.831758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511281 0.000000 3 C 2.398506 2.594011 0.000000 4 C 1.337250 2.398493 1.511274 0.000000 5 H 1.086193 2.274426 3.434688 2.143508 0.000000 6 H 2.143516 3.434682 2.274396 1.086193 2.553620 7 C 2.479619 1.544408 2.535733 2.869427 3.320029 8 H 3.441749 2.182072 3.299592 3.873443 4.251584 9 C 2.869412 2.535780 1.544406 2.479565 3.873507 10 H 3.873522 3.299784 2.182126 3.441746 4.909875 11 H 3.338729 3.687630 1.094099 2.180340 4.295888 12 H 2.180368 1.094099 3.687629 3.338734 2.499296 13 O 2.904989 2.455746 3.452311 3.387360 3.415198 14 O 3.387062 3.452144 2.455749 2.904752 4.178107 15 C 3.697625 3.533093 3.533173 3.697670 4.288026 16 H 4.085153 4.223927 4.224090 4.085249 4.455080 17 H 4.648320 4.220350 4.220319 4.648309 5.292464 18 C 2.875942 2.541732 1.556777 2.487950 3.888508 19 H 3.869590 3.291301 2.185070 3.442464 4.913531 20 H 3.289514 3.286631 2.176219 2.773748 4.162113 21 C 2.487913 1.556777 2.541782 2.875900 3.338563 22 H 2.773528 2.176204 3.286513 3.289241 3.368951 23 H 3.442465 2.185100 3.291497 3.869638 4.263608 6 7 8 9 10 6 H 0.000000 7 C 3.873514 0.000000 8 H 4.909801 1.100407 0.000000 9 C 3.319910 1.559311 2.212144 0.000000 10 H 4.251477 2.212146 2.361743 1.100404 0.000000 11 H 2.499220 3.492402 4.196076 2.177648 2.513295 12 H 4.295911 2.177567 2.513226 3.492381 4.196207 13 O 4.178438 1.426017 2.075952 2.360613 3.109525 14 O 3.414868 2.360587 3.109675 1.426022 2.075949 15 C 4.288045 2.267536 2.859778 2.267520 2.859590 16 H 4.455186 3.183290 3.862713 3.183307 3.862566 17 H 5.292392 2.756553 2.948863 2.756470 2.948538 18 C 3.338635 2.926390 3.317554 2.477424 2.707897 19 H 4.263673 3.301724 3.399124 2.694522 2.457771 20 H 3.369231 3.932498 4.380037 3.437833 3.696524 21 C 3.888473 2.477430 2.707720 2.926593 3.318026 22 H 4.161825 3.437836 3.696443 3.932588 4.380450 23 H 4.913574 2.694684 2.457745 3.302183 3.399930 11 12 13 14 15 11 H 0.000000 12 H 4.780845 0.000000 13 O 4.287871 2.744756 0.000000 14 O 2.744991 4.287580 2.269528 0.000000 15 C 4.056532 4.056268 1.409828 1.409840 0.000000 16 H 4.662269 4.661864 2.048454 2.048459 1.093563 17 H 4.673284 4.673189 2.074333 2.074355 1.105867 18 C 2.200312 3.504532 4.210659 3.768005 4.629302 19 H 2.532896 4.192984 4.652663 4.043254 4.927528 20 H 2.506892 4.179119 5.146872 4.602477 5.557335 21 C 3.504536 2.200362 3.768012 4.210714 4.629350 22 H 4.178907 2.507066 4.602464 5.146746 5.557283 23 H 4.193169 2.532870 4.043310 4.653025 4.927785 16 17 18 19 20 16 H 0.000000 17 H 1.804075 0.000000 18 C 5.460798 5.167628 0.000000 19 H 5.864806 5.252599 1.097509 0.000000 20 H 6.301484 6.171372 1.094005 1.760085 0.000000 21 C 5.460787 5.167750 1.556268 2.199864 2.199074 22 H 6.301331 6.171448 2.199070 2.925715 2.338333 23 H 5.864973 5.252980 2.199875 2.335653 2.925593 21 22 23 21 C 0.000000 22 H 1.094004 0.000000 23 H 1.097507 1.760096 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 -0.781400 0.668412 1.471064 2 6 0 -0.760634 1.296981 0.096859 3 6 0 -0.760707 -1.297029 0.096493 4 6 0 -0.781450 -0.668838 1.470864 5 1 0 -0.779359 1.276456 2.371115 6 1 0 -0.779385 -1.277164 2.370725 7 6 0 0.482722 0.779680 -0.659224 8 1 0 0.495278 1.180964 -1.683776 9 6 0 0.482763 -0.779632 -0.659331 10 1 0 0.495575 -1.180779 -1.683932 11 1 0 -0.749735 -2.390453 0.133358 12 1 0 -0.749437 2.390392 0.133990 13 8 0 1.688364 1.134796 0.014454 14 8 0 1.688303 -1.134733 0.014551 15 6 0 2.522574 0.000013 -0.048615 16 1 0 3.194773 0.000029 0.813956 17 1 0 3.106189 -0.000030 -0.987943 18 6 0 -1.994348 -0.777987 -0.698667 19 1 0 -1.961829 -1.167448 -1.724234 20 1 0 -2.907029 -1.169151 -0.239481 21 6 0 -1.994399 0.778281 -0.698331 22 1 0 -2.907000 1.169182 -0.238764 23 1 0 -1.962109 1.168205 -1.723728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0742400 1.1389287 1.0331645 ********************************************************************** 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 -- -19.14926 -19.14925 -10.27381 -10.23678 -10.23660 Alpha occ. eigenvalues -- -10.19214 -10.19211 -10.18773 -10.18755 -10.17691 Alpha occ. eigenvalues -- -10.17605 -1.08344 -0.99061 -0.86200 -0.75057 Alpha occ. eigenvalues -- -0.74653 -0.74039 -0.63826 -0.61125 -0.59943 Alpha occ. eigenvalues -- -0.58834 -0.52835 -0.49622 -0.49194 -0.47954 Alpha occ. eigenvalues -- -0.45605 -0.45123 -0.44798 -0.40729 -0.39602 Alpha occ. eigenvalues -- -0.38159 -0.37826 -0.37466 -0.34715 -0.33733 Alpha occ. eigenvalues -- -0.32943 -0.30536 -0.30042 -0.26008 -0.25477 Alpha occ. eigenvalues -- -0.24146 Alpha virt. eigenvalues -- 0.02412 0.07782 0.09869 0.11963 0.12632 Alpha virt. eigenvalues -- 0.13284 0.14140 0.15084 0.15851 0.16284 Alpha virt. eigenvalues -- 0.17011 0.17516 0.18973 0.19799 0.20792 Alpha virt. eigenvalues -- 0.22045 0.22891 0.23151 0.24115 0.24248 Alpha virt. eigenvalues -- 0.24940 0.29220 0.30575 0.34755 0.40576 Alpha virt. eigenvalues -- 0.42383 0.48492 0.50573 0.53165 0.53637 Alpha virt. eigenvalues -- 0.54608 0.56145 0.57801 0.59402 0.59563 Alpha virt. eigenvalues -- 0.60910 0.61037 0.62897 0.64075 0.65057 Alpha virt. eigenvalues -- 0.68594 0.69012 0.70839 0.73154 0.74722 Alpha virt. eigenvalues -- 0.76226 0.79441 0.82037 0.82641 0.84573 Alpha virt. eigenvalues -- 0.84684 0.85576 0.85897 0.86014 0.87732 Alpha virt. eigenvalues -- 0.89277 0.89298 0.89463 0.90886 0.92330 Alpha virt. eigenvalues -- 0.94986 0.95220 0.96335 0.99239 1.00274 Alpha virt. eigenvalues -- 1.08616 1.08938 1.11181 1.16381 1.18067 Alpha virt. eigenvalues -- 1.19853 1.21497 1.27348 1.28382 1.30724 Alpha virt. eigenvalues -- 1.38213 1.41379 1.45377 1.45912 1.51016 Alpha virt. eigenvalues -- 1.57833 1.61676 1.61876 1.67720 1.71252 Alpha virt. eigenvalues -- 1.72741 1.73039 1.73770 1.76289 1.76934 Alpha virt. eigenvalues -- 1.77844 1.83358 1.85396 1.86672 1.87648 Alpha virt. eigenvalues -- 1.93563 1.93928 1.96196 1.99682 2.01742 Alpha virt. eigenvalues -- 2.02147 2.03590 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0.006042 -0.036505 2 C 0.354175 -0.062297 -0.028550 0.003329 0.000242 0.368952 3 C -0.028556 0.003327 0.354191 -0.062282 0.368952 0.000242 4 C -0.029977 0.000944 -0.032278 0.006441 -0.036507 0.006042 5 H 0.002242 -0.000174 0.000135 0.000019 -0.000137 -0.005579 6 H 0.000135 0.000019 0.002241 -0.000174 -0.005580 -0.000137 7 C 4.925238 0.357054 0.316730 -0.047355 0.005395 -0.036898 8 H 0.357054 0.655877 -0.047348 -0.004001 -0.000213 -0.004393 9 C 0.316730 -0.047348 4.925247 0.357057 -0.036889 0.005395 10 H -0.047355 -0.004001 0.357057 0.655863 -0.004394 -0.000213 11 H 0.005395 -0.000213 -0.036889 -0.004394 0.607098 0.000003 12 H -0.036898 -0.004393 0.005395 -0.000213 0.000003 0.607093 13 O 0.236523 -0.043712 -0.040033 0.001284 -0.000083 0.000012 14 O -0.040036 0.001286 0.236507 -0.043713 0.000011 -0.000083 15 C -0.062952 0.004379 -0.062951 0.004377 -0.000328 -0.000329 16 H 0.006714 -0.000491 0.006716 -0.000491 0.000015 0.000015 17 H -0.007071 0.004660 -0.007074 0.004662 -0.000015 -0.000015 18 C -0.019162 0.000514 -0.037007 0.000131 -0.036615 0.005216 19 H 0.001361 -0.000373 -0.005082 0.006633 -0.001947 -0.000161 20 H 0.000307 0.000016 0.004209 -0.000185 -0.002607 -0.000134 21 C -0.037002 0.000134 -0.019159 0.000515 0.005216 -0.036609 22 H 0.004210 -0.000185 0.000307 0.000016 -0.000134 -0.002606 23 H -0.005081 0.006632 0.001360 -0.000373 -0.000161 -0.001949 13 14 15 16 17 18 1 C 0.005974 -0.000793 0.002149 0.000054 0.000135 -0.028914 2 C -0.047743 0.001003 0.004090 0.000014 -0.000564 -0.042416 3 C 0.001006 -0.047739 0.004092 0.000013 -0.000564 0.341662 4 C -0.000793 0.005972 0.002149 0.000054 0.000135 -0.029387 5 H 0.000145 -0.000023 0.000029 0.000005 -0.000001 -0.000085 6 H -0.000023 0.000145 0.000029 0.000005 -0.000001 0.003092 7 C 0.236523 -0.040036 -0.062952 0.006714 -0.007071 -0.019162 8 H -0.043712 0.001286 0.004379 -0.000491 0.004660 0.000514 9 C -0.040033 0.236507 -0.062951 0.006716 -0.007074 -0.037007 10 H 0.001284 -0.043713 0.004377 -0.000491 0.004662 0.000131 11 H -0.000083 0.000011 -0.000328 0.000015 -0.000015 -0.036615 12 H 0.000012 -0.000083 -0.000329 0.000015 -0.000015 0.005216 13 O 8.257029 -0.057249 0.262686 -0.030156 -0.050328 0.000239 14 O -0.057249 8.257028 0.262691 -0.030153 -0.050322 0.002617 15 C 0.262686 0.262691 4.651507 0.372073 0.360494 -0.000090 16 H -0.030156 -0.030153 0.372073 0.588289 -0.063906 0.000000 17 H -0.050328 -0.050322 0.360494 -0.063906 0.695112 0.000031 18 C 0.000239 0.002617 -0.000090 0.000000 0.000031 5.099207 19 H 0.000000 0.000059 -0.000003 0.000000 0.000002 0.358941 20 H 0.000001 -0.000055 0.000002 0.000000 0.000000 0.369357 21 C 0.002617 0.000239 -0.000090 0.000000 0.000031 0.351536 22 H -0.000055 0.000001 0.000002 0.000000 0.000000 -0.029978 23 H 0.000059 0.000000 -0.000003 0.000000 0.000002 -0.032674 19 20 21 22 23 1 C 0.001030 0.002079 -0.029388 -0.004159 0.005195 2 C 0.000868 0.001407 0.341645 -0.027270 -0.035964 3 C -0.035972 -0.027265 -0.042417 0.001405 0.000871 4 C 0.005195 -0.004159 -0.028909 0.002080 0.001029 5 H 0.000018 -0.000011 0.003091 0.000479 -0.000172 6 H -0.000172 0.000479 -0.000085 -0.000011 0.000018 7 C 0.001361 0.000307 -0.037002 0.004210 -0.005081 8 H -0.000373 0.000016 0.000134 -0.000185 0.006632 9 C -0.005082 0.004209 -0.019159 0.000307 0.001360 10 H 0.006633 -0.000185 0.000515 0.000016 -0.000373 11 H -0.001947 -0.002607 0.005216 -0.000134 -0.000161 12 H -0.000161 -0.000134 -0.036609 -0.002606 -0.001949 13 O 0.000000 0.000001 0.002617 -0.000055 0.000059 14 O 0.000059 -0.000055 0.000239 0.000001 0.000000 15 C -0.000003 0.000002 -0.000090 0.000002 -0.000003 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000031 0.000000 0.000002 18 C 0.358941 0.369357 0.351536 -0.029978 -0.032674 19 H 0.608888 -0.036587 -0.032673 0.004277 -0.008559 20 H -0.036587 0.581314 -0.029977 -0.009782 0.004276 21 C -0.032673 -0.029977 5.099193 0.369357 0.358941 22 H 0.004277 -0.009782 0.369357 0.581317 -0.036586 23 H -0.008559 0.004276 0.358941 -0.036586 0.608879 Mulliken charges: 1 1 C -0.100084 2 C -0.158927 3 C -0.158925 4 C -0.100078 5 H 0.129322 6 H 0.129323 7 C 0.136275 8 H 0.121903 9 C 0.136245 10 H 0.121910 11 H 0.132637 12 H 0.132640 13 O -0.497399 14 O -0.497392 15 C 0.195996 16 H 0.151232 17 H 0.114598 18 C -0.276216 19 H 0.134258 20 H 0.147315 21 C -0.276207 22 H 0.147315 23 H 0.134259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029237 2 C -0.026287 3 C -0.026288 4 C 0.029245 7 C 0.258178 9 C 0.258155 13 O -0.497399 14 O -0.497392 15 C 0.461825 18 C 0.005357 21 C 0.005368 Electronic spatial extent (au): = 1362.4657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1196 Y= -0.0001 Z= -0.9126 Tot= 1.4444 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.8165 YY= -66.6487 ZZ= -62.5949 XY= 0.0000 XZ= -0.5252 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5369 YY= -2.2953 ZZ= 1.7585 XY= 0.0000 XZ= -0.5252 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3006 YYY= -0.0016 ZZZ= 2.3371 XYY= -6.7587 XXY= -0.0010 XXZ= 0.4594 XZZ= 5.8356 YZZ= 0.0005 YYZ= 1.5077 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -921.7984 YYYY= -444.6114 ZZZZ= -344.8362 XXXY= 0.0013 XXXZ= 8.4893 YYYX= 0.0029 YYYZ= -0.0019 ZZZX= -1.2266 ZZZY= 0.0001 XXYY= -254.8233 XXZZ= -224.1372 YYZZ= -128.5019 XXYZ= 0.0018 YYXZ= -3.2923 ZZXY= -0.0016 N-N= 6.736147554902D+02 E-N=-2.512532883881D+03 KE= 4.960249892310D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.149259 29.026002 2 O -19.149254 29.026224 3 O -10.273805 15.888335 4 O -10.236776 15.886340 5 O -10.236598 15.895092 6 O -10.192137 15.894597 7 O -10.192109 15.885671 8 O -10.187734 15.882873 9 O -10.187555 15.889435 10 O -10.176912 15.874482 11 O -10.176055 15.888786 12 O -1.083441 2.264615 13 O -0.990611 2.733540 14 O -0.861998 1.359799 15 O -0.750572 1.500173 16 O -0.746529 1.624889 17 O -0.740389 1.480601 18 O -0.638265 1.724835 19 O -0.611248 1.631174 20 O -0.599427 1.461356 21 O -0.588335 1.406786 22 O -0.528348 1.016606 23 O -0.496216 1.253680 24 O -0.491936 1.610341 25 O -0.479539 1.393225 26 O -0.456049 1.356012 27 O -0.451232 1.485110 28 O -0.447978 1.052187 29 O -0.407289 1.216683 30 O -0.396018 1.283784 31 O -0.381589 1.313221 32 O -0.378259 1.397254 33 O -0.374663 1.534869 34 O -0.347154 1.571655 35 O -0.337334 1.997143 36 O -0.329429 1.687034 37 O -0.305362 1.551245 38 O -0.300416 1.580732 39 O -0.260082 2.161939 40 O -0.254769 2.093511 41 O -0.241455 1.230657 42 V 0.024119 1.390499 43 V 0.077823 0.936784 44 V 0.098693 1.279787 45 V 0.119634 0.939940 46 V 0.126321 1.013202 47 V 0.132840 1.752935 48 V 0.141396 1.221246 49 V 0.150837 1.369159 50 V 0.158512 1.476338 51 V 0.162840 1.249470 52 V 0.170108 1.316559 53 V 0.175158 1.175410 54 V 0.189728 1.326868 55 V 0.197994 1.358126 56 V 0.207916 1.404752 57 V 0.220450 1.951862 58 V 0.228913 1.250709 59 V 0.231512 1.770247 60 V 0.241153 2.193531 61 V 0.242484 1.393692 62 V 0.249395 1.613843 63 V 0.292204 1.727745 64 V 0.305749 2.417573 65 V 0.347546 1.930218 66 V 0.405757 1.905740 67 V 0.423834 2.351213 68 V 0.484920 1.613088 69 V 0.505735 2.087979 70 V 0.531645 1.881549 71 V 0.536368 1.855548 72 V 0.546081 2.663591 73 V 0.561450 2.338677 74 V 0.578009 1.854118 75 V 0.594022 2.186297 76 V 0.595628 2.396718 77 V 0.609102 2.312984 78 V 0.610371 2.612558 79 V 0.628973 2.040096 80 V 0.640754 2.703140 81 V 0.650570 2.509903 82 V 0.685939 2.585235 83 V 0.690125 2.287514 84 V 0.708391 2.296605 85 V 0.731545 2.162537 86 V 0.747221 2.085482 87 V 0.762261 2.369453 88 V 0.794407 2.422299 89 V 0.820371 2.456985 90 V 0.826413 2.799659 91 V 0.845726 2.693609 92 V 0.846836 2.627531 93 V 0.855763 2.436484 94 V 0.858972 2.737536 95 V 0.860145 2.435978 96 V 0.877316 2.743880 97 V 0.892772 2.823650 98 V 0.892982 2.595901 99 V 0.894633 2.531976 100 V 0.908864 2.622886 101 V 0.923303 2.536071 102 V 0.949856 2.693608 103 V 0.952205 2.763221 104 V 0.963353 2.768071 105 V 0.992391 2.822852 106 V 1.002745 2.441621 107 V 1.086157 2.560015 108 V 1.089376 2.435763 109 V 1.111808 2.500038 110 V 1.163807 2.683076 111 V 1.180668 2.812582 112 V 1.198526 2.483577 113 V 1.214974 2.467734 114 V 1.273480 2.375273 115 V 1.283817 2.425246 116 V 1.307242 2.628257 117 V 1.382133 3.005249 118 V 1.413788 2.741768 119 V 1.453771 2.630199 120 V 1.459125 2.667376 121 V 1.510155 2.679881 122 V 1.578332 2.829799 123 V 1.616762 2.788894 124 V 1.618760 2.812701 125 V 1.677205 2.841155 126 V 1.712523 3.036939 127 V 1.727411 2.942205 128 V 1.730388 3.065171 129 V 1.737696 3.079391 130 V 1.762886 3.057786 131 V 1.769341 3.003323 132 V 1.778442 2.993983 133 V 1.833576 3.138081 134 V 1.853957 3.105827 135 V 1.866721 3.110260 136 V 1.876476 3.593340 137 V 1.935625 3.402543 138 V 1.939284 3.421214 139 V 1.961956 3.360596 140 V 1.996825 3.391388 141 V 2.017423 3.514229 142 V 2.021472 3.952053 143 V 2.035901 3.689661 144 V 2.075882 3.803299 145 V 2.092792 3.451768 146 V 2.100087 3.493797 147 V 2.126633 3.687135 148 V 2.138074 3.552149 149 V 2.157600 3.448640 150 V 2.182059 3.746528 151 V 2.235839 3.956386 152 V 2.262651 3.695540 153 V 2.288798 3.685462 154 V 2.325418 3.697834 155 V 2.336575 3.719460 156 V 2.376764 3.838166 157 V 2.402407 3.743218 158 V 2.421463 3.783205 159 V 2.437040 3.976806 160 V 2.443914 3.943520 161 V 2.477275 3.861416 162 V 2.483053 3.849492 163 V 2.554649 4.026203 164 V 2.598924 4.168604 165 V 2.601425 4.175413 166 V 2.671394 4.285022 167 V 2.680676 4.182506 168 V 2.692703 4.205564 169 V 2.700898 4.389326 170 V 2.703977 4.179323 171 V 2.743920 4.405161 172 V 2.839172 4.287980 173 V 2.859743 4.606667 174 V 2.867905 4.463343 175 V 2.914990 4.664972 176 V 2.963724 4.712081 177 V 2.977178 4.512815 178 V 3.161515 5.061222 179 V 4.018331 10.851300 180 V 4.181484 10.186278 181 V 4.195802 10.699795 182 V 4.260096 10.363476 183 V 4.297040 10.271980 184 V 4.352281 10.351195 185 V 4.441191 10.627547 186 V 4.566231 10.623959 187 V 4.573519 10.678858 188 V 4.718031 11.132575 189 V 4.980864 11.882828 Total kinetic energy from orbitals= 4.960249892310D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d)|C9H12O2|APS315|01- Mar-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.8544 002947,0.6103123606,1.431471459|C,-0.7580571896,1.2587069811,0.0697549 061|C,-0.6762835961,-1.3338212287,0.0381114853|C,-0.8122569963,-0.7261 733622,1.4151465653|H,-0.9340699053,1.2052692585,2.3367301616|H,-0.853 5213691,-1.3468898731,2.3055533206|C,0.5505157414,0.7905338064,-0.6037 785274|H,0.6215516084,1.2065482511,-1.6200366329|C,0.5997487492,-0.767 8852397,-0.6226814862|H,0.6963540415,-1.1538364697,-1.6486439898|H,-0. 6334152201,-2.4268091748,0.0624684349|H,-0.7839604255,2.351309217,0.12 07564988|O,1.694643458,1.172787686,0.1567329305|O,1.766161222,-1.09544 96604,0.1294637011|C,2.5665970323,0.0650975074,0.1384336905|H,3.176914 0619,0.073429484,1.045805537|H,3.2137659348,0.0962898455,-0.7577480903 |C,-1.8674622163,-0.8415440723,-0.8349930771|H,-1.7515081393,-1.215198 8135,-1.8604020857|H,-2.7970439375,-1.2669682947,-0.4454551411|C,-1.91 66245768,0.7138297112,-0.8158995022|H,-2.8708209054,1.0700216861,-0.41 65472972|H,-1.8254951275,1.1191059942,-1.8317579609||Version=EM64W-G09 RevD.01|State=1-A|HF=-500.5872808|RMSD=4.708e-009|RMSF=1.246e-005|Dipo le=-0.4142575,-0.0084244,-0.3889107|Quadrupole=0.455539,-1.703608,1.24 80691,0.0735963,-0.4486264,-0.0495414|PG=C01 [X(C9H12O2)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 24 minutes 1.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 13:07:23 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo Product\EndoProd_aps315.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8544002947,0.6103123606,1.431471459 C,0,-0.7580571896,1.2587069811,0.0697549061 C,0,-0.6762835961,-1.3338212287,0.0381114853 C,0,-0.8122569963,-0.7261733622,1.4151465653 H,0,-0.9340699053,1.2052692585,2.3367301616 H,0,-0.8535213691,-1.3468898731,2.3055533206 C,0,0.5505157414,0.7905338064,-0.6037785274 H,0,0.6215516084,1.2065482511,-1.6200366329 C,0,0.5997487492,-0.7678852397,-0.6226814862 H,0,0.6963540415,-1.1538364697,-1.6486439898 H,0,-0.6334152201,-2.4268091748,0.0624684349 H,0,-0.7839604255,2.351309217,0.1207564988 O,0,1.694643458,1.172787686,0.1567329305 O,0,1.766161222,-1.0954496604,0.1294637011 C,0,2.5665970323,0.0650975074,0.1384336905 H,0,3.1769140619,0.073429484,1.045805537 H,0,3.2137659348,0.0962898455,-0.7577480903 C,0,-1.8674622163,-0.8415440723,-0.8349930771 H,0,-1.7515081393,-1.2151988135,-1.8604020857 H,0,-2.7970439375,-1.2669682947,-0.4454551411 C,0,-1.9166245768,0.7138297112,-0.8158995022 H,0,-2.8708209054,1.0700216861,-0.4165472972 H,0,-1.8254951275,1.1191059942,-1.8317579609 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5113 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3372 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5444 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.5568 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5113 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5444 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.5568 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0862 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1004 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5593 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.426 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1004 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.426 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.4098 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4098 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0936 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.1059 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0975 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.094 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5563 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.094 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0975 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.5686 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.3736 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0501 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.476 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.6399 calculate D2E/DX2 analytically ! ! A6 A(1,2,21) 108.3605 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.0668 calculate D2E/DX2 analytically ! ! A8 A(7,2,21) 106.0432 calculate D2E/DX2 analytically ! ! A9 A(12,2,21) 111.0035 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.473 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.6381 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 108.3631 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.0733 calculate D2E/DX2 analytically ! ! A14 A(9,3,18) 106.0429 calculate D2E/DX2 analytically ! ! A15 A(11,3,18) 110.9995 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.5701 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0509 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.3713 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.0509 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5729 calculate D2E/DX2 analytically ! ! A21 A(2,7,13) 111.467 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.3833 calculate D2E/DX2 analytically ! ! A23 A(8,7,13) 109.84 calculate D2E/DX2 analytically ! ! A24 A(9,7,13) 104.4205 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5701 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 110.0554 calculate D2E/DX2 analytically ! ! A27 A(3,9,14) 111.467 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.3836 calculate D2E/DX2 analytically ! ! A29 A(7,9,14) 104.4187 calculate D2E/DX2 analytically ! ! A30 A(10,9,14) 109.8396 calculate D2E/DX2 analytically ! ! A31 A(7,13,15) 106.1821 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 106.1801 calculate D2E/DX2 analytically ! ! A33 A(13,15,14) 107.1997 calculate D2E/DX2 analytically ! ! A34 A(13,15,16) 109.1728 calculate D2E/DX2 analytically ! ! A35 A(13,15,17) 110.5058 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 109.1724 calculate D2E/DX2 analytically ! ! A37 A(14,15,17) 110.5067 calculate D2E/DX2 analytically ! ! A38 A(16,15,17) 110.2177 calculate D2E/DX2 analytically ! ! A39 A(3,18,19) 109.6029 calculate D2E/DX2 analytically ! ! A40 A(3,18,20) 109.1168 calculate D2E/DX2 analytically ! ! A41 A(3,18,21) 109.4707 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 106.8612 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.7972 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.9427 calculate D2E/DX2 analytically ! ! A45 A(2,21,18) 109.4675 calculate D2E/DX2 analytically ! ! A46 A(2,21,22) 109.1157 calculate D2E/DX2 analytically ! ! A47 A(2,21,23) 109.6054 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.9424 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.7983 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 106.8623 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.2404 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.3354 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,21) 57.4618 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.7958 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.2992 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,21) -123.502 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.0023 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.0058 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0045 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.0569 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.2574 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,13) -60.8193 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.2913 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.9091 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,13) 62.8325 calculate D2E/DX2 analytically ! ! D17 D(21,2,7,8) 60.8475 calculate D2E/DX2 analytically ! ! D18 D(21,2,7,9) -61.952 calculate D2E/DX2 analytically ! ! D19 D(21,2,7,13) -177.0287 calculate D2E/DX2 analytically ! ! D20 D(1,2,21,18) -54.416 calculate D2E/DX2 analytically ! ! D21 D(1,2,21,22) 67.1674 calculate D2E/DX2 analytically ! ! D22 D(1,2,21,23) -176.1309 calculate D2E/DX2 analytically ! ! D23 D(7,2,21,18) 61.8715 calculate D2E/DX2 analytically ! ! D24 D(7,2,21,22) -176.5451 calculate D2E/DX2 analytically ! ! D25 D(7,2,21,23) -59.8434 calculate D2E/DX2 analytically ! ! D26 D(12,2,21,18) -178.6015 calculate D2E/DX2 analytically ! ! D27 D(12,2,21,22) -57.0181 calculate D2E/DX2 analytically ! ! D28 D(12,2,21,23) 59.6836 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.2435 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.7873 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.3434 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.3126 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,1) -57.4583 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,6) 123.5109 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.271 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.072 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,14) 60.8017 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.9227 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.2764 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,14) -62.85 calculate D2E/DX2 analytically ! ! D41 D(18,3,9,7) 61.9399 calculate D2E/DX2 analytically ! ! D42 D(18,3,9,10) -60.861 calculate D2E/DX2 analytically ! ! D43 D(18,3,9,14) 177.0126 calculate D2E/DX2 analytically ! ! D44 D(4,3,18,19) 176.1147 calculate D2E/DX2 analytically ! ! D45 D(4,3,18,20) -67.1857 calculate D2E/DX2 analytically ! ! D46 D(4,3,18,21) 54.4007 calculate D2E/DX2 analytically ! ! D47 D(9,3,18,19) 59.8296 calculate D2E/DX2 analytically ! ! D48 D(9,3,18,20) 176.5292 calculate D2E/DX2 analytically ! ! D49 D(9,3,18,21) -61.8844 calculate D2E/DX2 analytically ! ! D50 D(11,3,18,19) -59.7029 calculate D2E/DX2 analytically ! ! D51 D(11,3,18,20) 56.9967 calculate D2E/DX2 analytically ! ! D52 D(11,3,18,21) 178.5831 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0092 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 122.0186 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,14) -119.4914 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.9963 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0131 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,14) 118.5031 calculate D2E/DX2 analytically ! ! D59 D(13,7,9,3) 119.5123 calculate D2E/DX2 analytically ! ! D60 D(13,7,9,10) -118.4783 calculate D2E/DX2 analytically ! ! D61 D(13,7,9,14) 0.0116 calculate D2E/DX2 analytically ! ! D62 D(2,7,13,15) 138.1623 calculate D2E/DX2 analytically ! ! D63 D(8,7,13,15) -99.5923 calculate D2E/DX2 analytically ! ! D64 D(9,7,13,15) 19.9456 calculate D2E/DX2 analytically ! ! D65 D(3,9,14,15) -138.1764 calculate D2E/DX2 analytically ! ! D66 D(7,9,14,15) -19.9642 calculate D2E/DX2 analytically ! ! D67 D(10,9,14,15) 99.5728 calculate D2E/DX2 analytically ! ! D68 D(7,13,15,14) -33.844 calculate D2E/DX2 analytically ! ! D69 D(7,13,15,16) -151.9825 calculate D2E/DX2 analytically ! ! D70 D(7,13,15,17) 86.6399 calculate D2E/DX2 analytically ! ! D71 D(9,14,15,13) 33.8519 calculate D2E/DX2 analytically ! ! D72 D(9,14,15,16) 151.9907 calculate D2E/DX2 analytically ! ! D73 D(9,14,15,17) -86.6314 calculate D2E/DX2 analytically ! ! D74 D(3,18,21,2) 0.0097 calculate D2E/DX2 analytically ! ! D75 D(3,18,21,22) -120.4667 calculate D2E/DX2 analytically ! ! D76 D(3,18,21,23) 121.0042 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,2) -120.9831 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 118.5406 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) 0.0114 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,2) 120.4896 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 0.0133 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -118.5159 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 -0.854400 0.610312 1.431471 2 6 0 -0.758057 1.258707 0.069755 3 6 0 -0.676284 -1.333821 0.038111 4 6 0 -0.812257 -0.726173 1.415147 5 1 0 -0.934070 1.205269 2.336730 6 1 0 -0.853521 -1.346890 2.305553 7 6 0 0.550516 0.790534 -0.603779 8 1 0 0.621552 1.206548 -1.620037 9 6 0 0.599749 -0.767885 -0.622681 10 1 0 0.696354 -1.153836 -1.648644 11 1 0 -0.633415 -2.426809 0.062468 12 1 0 -0.783960 2.351309 0.120756 13 8 0 1.694643 1.172788 0.156733 14 8 0 1.766161 -1.095450 0.129464 15 6 0 2.566597 0.065098 0.138434 16 1 0 3.176914 0.073429 1.045806 17 1 0 3.213766 0.096290 -0.757748 18 6 0 -1.867462 -0.841544 -0.834993 19 1 0 -1.751508 -1.215199 -1.860402 20 1 0 -2.797044 -1.266968 -0.445455 21 6 0 -1.916625 0.713830 -0.815900 22 1 0 -2.870821 1.070022 -0.416547 23 1 0 -1.825495 1.119106 -1.831758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511281 0.000000 3 C 2.398506 2.594011 0.000000 4 C 1.337250 2.398493 1.511274 0.000000 5 H 1.086193 2.274426 3.434688 2.143508 0.000000 6 H 2.143516 3.434682 2.274396 1.086193 2.553620 7 C 2.479619 1.544408 2.535733 2.869427 3.320029 8 H 3.441749 2.182072 3.299592 3.873443 4.251584 9 C 2.869412 2.535780 1.544406 2.479565 3.873507 10 H 3.873522 3.299784 2.182126 3.441746 4.909875 11 H 3.338729 3.687630 1.094099 2.180340 4.295888 12 H 2.180368 1.094099 3.687629 3.338734 2.499296 13 O 2.904989 2.455746 3.452311 3.387360 3.415198 14 O 3.387062 3.452144 2.455749 2.904752 4.178107 15 C 3.697625 3.533093 3.533173 3.697670 4.288026 16 H 4.085153 4.223927 4.224090 4.085249 4.455080 17 H 4.648320 4.220350 4.220319 4.648309 5.292464 18 C 2.875942 2.541732 1.556777 2.487950 3.888508 19 H 3.869590 3.291301 2.185070 3.442464 4.913531 20 H 3.289514 3.286631 2.176219 2.773748 4.162113 21 C 2.487913 1.556777 2.541782 2.875900 3.338563 22 H 2.773528 2.176204 3.286513 3.289241 3.368951 23 H 3.442465 2.185100 3.291497 3.869638 4.263608 6 7 8 9 10 6 H 0.000000 7 C 3.873514 0.000000 8 H 4.909801 1.100407 0.000000 9 C 3.319910 1.559311 2.212144 0.000000 10 H 4.251477 2.212146 2.361743 1.100404 0.000000 11 H 2.499220 3.492402 4.196076 2.177648 2.513295 12 H 4.295911 2.177567 2.513226 3.492381 4.196207 13 O 4.178438 1.426017 2.075952 2.360613 3.109525 14 O 3.414868 2.360587 3.109675 1.426022 2.075949 15 C 4.288045 2.267536 2.859778 2.267520 2.859590 16 H 4.455186 3.183290 3.862713 3.183307 3.862566 17 H 5.292392 2.756553 2.948863 2.756470 2.948538 18 C 3.338635 2.926390 3.317554 2.477424 2.707897 19 H 4.263673 3.301724 3.399124 2.694522 2.457771 20 H 3.369231 3.932498 4.380037 3.437833 3.696524 21 C 3.888473 2.477430 2.707720 2.926593 3.318026 22 H 4.161825 3.437836 3.696443 3.932588 4.380450 23 H 4.913574 2.694684 2.457745 3.302183 3.399930 11 12 13 14 15 11 H 0.000000 12 H 4.780845 0.000000 13 O 4.287871 2.744756 0.000000 14 O 2.744991 4.287580 2.269528 0.000000 15 C 4.056532 4.056268 1.409828 1.409840 0.000000 16 H 4.662269 4.661864 2.048454 2.048459 1.093563 17 H 4.673284 4.673189 2.074333 2.074355 1.105867 18 C 2.200312 3.504532 4.210659 3.768005 4.629302 19 H 2.532896 4.192984 4.652663 4.043254 4.927528 20 H 2.506892 4.179119 5.146872 4.602477 5.557335 21 C 3.504536 2.200362 3.768012 4.210714 4.629350 22 H 4.178907 2.507066 4.602464 5.146746 5.557283 23 H 4.193169 2.532870 4.043310 4.653025 4.927785 16 17 18 19 20 16 H 0.000000 17 H 1.804075 0.000000 18 C 5.460798 5.167628 0.000000 19 H 5.864806 5.252599 1.097509 0.000000 20 H 6.301484 6.171372 1.094005 1.760085 0.000000 21 C 5.460787 5.167750 1.556268 2.199864 2.199074 22 H 6.301331 6.171448 2.199070 2.925715 2.338333 23 H 5.864973 5.252980 2.199875 2.335653 2.925593 21 22 23 21 C 0.000000 22 H 1.094004 0.000000 23 H 1.097507 1.760096 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 -0.781400 0.668412 1.471064 2 6 0 -0.760634 1.296981 0.096859 3 6 0 -0.760707 -1.297029 0.096493 4 6 0 -0.781450 -0.668838 1.470864 5 1 0 -0.779359 1.276456 2.371115 6 1 0 -0.779385 -1.277164 2.370725 7 6 0 0.482722 0.779680 -0.659224 8 1 0 0.495278 1.180964 -1.683776 9 6 0 0.482763 -0.779632 -0.659331 10 1 0 0.495575 -1.180779 -1.683932 11 1 0 -0.749735 -2.390453 0.133358 12 1 0 -0.749437 2.390392 0.133990 13 8 0 1.688364 1.134796 0.014454 14 8 0 1.688303 -1.134733 0.014551 15 6 0 2.522574 0.000013 -0.048615 16 1 0 3.194773 0.000029 0.813956 17 1 0 3.106189 -0.000030 -0.987943 18 6 0 -1.994348 -0.777987 -0.698667 19 1 0 -1.961829 -1.167448 -1.724234 20 1 0 -2.907029 -1.169151 -0.239481 21 6 0 -1.994399 0.778281 -0.698331 22 1 0 -2.907000 1.169182 -0.238764 23 1 0 -1.962109 1.168205 -1.723728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0742400 1.1389287 1.0331645 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.476631752149 1.263115411543 2.779908020861 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 -1.476631752149 1.263115411543 2.779908020861 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 -1.476631752149 1.263115411543 2.779908020861 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.476631752149 1.263115411543 2.779908020861 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.437389870459 2.450939142674 0.183037164062 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 -1.437389870459 2.450939142674 0.183037164062 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 -1.437389870459 2.450939142674 0.183037164062 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.437389870459 2.450939142674 0.183037164062 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.437527720655 -2.451030336282 0.182345326557 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 -1.437527720655 -2.451030336282 0.182345326557 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 -1.437527720655 -2.451030336282 0.182345326557 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.437527720655 -2.451030336282 0.182345326557 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.476727364352 -1.263920182614 2.779529868930 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 -1.476727364352 -1.263920182614 2.779529868930 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 -1.476727364352 -1.263920182614 2.779529868930 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.476727364352 -1.263920182614 2.779529868930 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.472775219261 2.412152555396 4.480758416416 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.472775219261 2.412152555396 4.480758416416 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.472823433998 -2.413490276085 4.480021723743 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -1.472823433998 -2.413490276085 4.480021723743 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.912212337662 1.473380882342 -1.245752811196 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 C7 Shell 22 SP 3 bf 66 - 69 0.912212337662 1.473380882342 -1.245752811196 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 C7 Shell 23 SP 1 bf 70 - 73 0.912212337662 1.473380882342 -1.245752811196 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.912212337662 1.473380882342 -1.245752811196 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.935938931178 2.231698982540 -3.181876267185 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.935938931178 2.231698982540 -3.181876267185 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.912290797615 -1.473290061383 -1.245955438872 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 C9 Shell 28 SP 3 bf 83 - 86 0.912290797615 -1.473290061383 -1.245955438872 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 C9 Shell 29 SP 1 bf 87 - 90 0.912290797615 -1.473290061383 -1.245955438872 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.912290797615 -1.473290061383 -1.245955438872 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.936501757513 -2.231348365356 -3.182170338613 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 0.936501757513 -2.231348365356 -3.182170338613 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.416793034261 -4.517300625564 0.252010520134 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.416793034261 -4.517300625564 0.252010520134 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.416229771836 4.517186578769 0.253203736502 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 -1.416229771836 4.517186578769 0.253203736502 0.1612777588D+00 0.1000000000D+01 Atom O13 Shell 37 S 6 bf 103 - 103 3.190546402626 2.144453223680 0.027315007969 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 O13 Shell 38 SP 3 bf 104 - 107 3.190546402626 2.144453223680 0.027315007969 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 O13 Shell 39 SP 1 bf 108 - 111 3.190546402626 2.144453223680 0.027315007969 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 40 D 1 bf 112 - 117 3.190546402626 2.144453223680 0.027315007969 0.8000000000D+00 0.1000000000D+01 Atom O14 Shell 41 S 6 bf 118 - 118 3.190429784566 -2.144333857161 0.027497443828 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 O14 Shell 42 SP 3 bf 119 - 122 3.190429784566 -2.144333857161 0.027497443828 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 O14 Shell 43 SP 1 bf 123 - 126 3.190429784566 -2.144333857161 0.027497443828 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 44 D 1 bf 127 - 132 3.190429784566 -2.144333857161 0.027497443828 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 4.766974928883 0.000025167536 -0.091869825848 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 46 SP 3 bf 134 - 137 4.766974928883 0.000025167536 -0.091869825848 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 47 SP 1 bf 138 - 141 4.766974928883 0.000025167536 -0.091869825848 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 4.766974928883 0.000025167536 -0.091869825848 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 6.037245885035 0.000054737608 1.538153676305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 6.037245885035 0.000054737608 1.538153676305 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 5.869846954595 -0.000055876562 -1.866941565609 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 5.869846954595 -0.000055876562 -1.866941565609 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.768771696519 -1.470181613142 -1.320288685015 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.768771696519 -1.470181613142 -1.320288685015 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.768771696519 -1.470181613142 -1.320288685015 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.768771696519 -1.470181613142 -1.320288685015 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -3.707318674206 -2.206156870160 -3.258330853169 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -3.707318674206 -2.206156870160 -3.258330853169 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.493488900790 -2.209374989978 -0.452553325940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -5.493488900790 -2.209374989978 -0.452553325940 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.768868110761 1.470738031707 -1.319654166185 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -3.768868110761 1.470738031707 -1.319654166185 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -3.768868110761 1.470738031707 -1.319654166185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.768868110761 1.470738031707 -1.319654166185 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.493433782556 2.209433640420 -0.451198589163 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 -5.493433782556 2.209433640420 -0.451198589163 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.707849504527 2.207586922530 -3.257373467568 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 -3.707849504527 2.207586922530 -3.257373467568 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 673.6147554902 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= 8.62D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Endo Product\EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.587280802 A.U. after 1 cycles NFock= 1 Conv=0.45D-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= 7.49D+01 5.14D+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= 1.43D+01 1.07D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-01 4.73D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.33D-04 2.60D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.98D-07 1.21D-04. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.53D-10 3.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.36D-13 9.84D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 3.93D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 88.39 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 -- -19.14926 -19.14925 -10.27381 -10.23678 -10.23660 Alpha occ. eigenvalues -- -10.19214 -10.19211 -10.18773 -10.18755 -10.17691 Alpha occ. eigenvalues -- -10.17605 -1.08344 -0.99061 -0.86200 -0.75057 Alpha occ. eigenvalues -- -0.74653 -0.74039 -0.63827 -0.61125 -0.59943 Alpha occ. eigenvalues -- -0.58834 -0.52835 -0.49622 -0.49194 -0.47954 Alpha occ. eigenvalues -- -0.45605 -0.45123 -0.44798 -0.40729 -0.39602 Alpha occ. eigenvalues -- -0.38159 -0.37826 -0.37466 -0.34715 -0.33733 Alpha occ. eigenvalues -- -0.32943 -0.30536 -0.30042 -0.26008 -0.25477 Alpha occ. eigenvalues -- -0.24146 Alpha virt. eigenvalues -- 0.02412 0.07782 0.09869 0.11963 0.12632 Alpha virt. eigenvalues -- 0.13284 0.14140 0.15084 0.15851 0.16284 Alpha virt. eigenvalues -- 0.17011 0.17516 0.18973 0.19799 0.20792 Alpha virt. eigenvalues -- 0.22045 0.22891 0.23151 0.24115 0.24248 Alpha virt. eigenvalues -- 0.24940 0.29220 0.30575 0.34755 0.40576 Alpha virt. eigenvalues -- 0.42383 0.48492 0.50573 0.53165 0.53637 Alpha virt. eigenvalues -- 0.54608 0.56145 0.57801 0.59402 0.59563 Alpha virt. eigenvalues -- 0.60910 0.61037 0.62897 0.64075 0.65057 Alpha virt. eigenvalues -- 0.68594 0.69012 0.70839 0.73154 0.74722 Alpha virt. eigenvalues -- 0.76226 0.79441 0.82037 0.82641 0.84573 Alpha virt. eigenvalues -- 0.84684 0.85576 0.85897 0.86014 0.87732 Alpha virt. eigenvalues -- 0.89277 0.89298 0.89463 0.90886 0.92330 Alpha virt. eigenvalues -- 0.94986 0.95220 0.96335 0.99239 1.00274 Alpha virt. eigenvalues -- 1.08616 1.08938 1.11181 1.16381 1.18067 Alpha virt. eigenvalues -- 1.19853 1.21497 1.27348 1.28382 1.30724 Alpha virt. eigenvalues -- 1.38213 1.41379 1.45377 1.45912 1.51016 Alpha virt. eigenvalues -- 1.57833 1.61676 1.61876 1.67720 1.71252 Alpha virt. eigenvalues -- 1.72741 1.73039 1.73770 1.76289 1.76934 Alpha virt. eigenvalues -- 1.77844 1.83358 1.85396 1.86672 1.87648 Alpha virt. eigenvalues -- 1.93563 1.93928 1.96196 1.99682 2.01742 Alpha virt. eigenvalues -- 2.02147 2.03590 2.07588 2.09279 2.10009 Alpha virt. eigenvalues -- 2.12663 2.13807 2.15760 2.18206 2.23584 Alpha virt. eigenvalues -- 2.26265 2.28880 2.32542 2.33658 2.37676 Alpha virt. eigenvalues -- 2.40241 2.42146 2.43704 2.44391 2.47727 Alpha virt. eigenvalues -- 2.48305 2.55465 2.59892 2.60143 2.67139 Alpha virt. eigenvalues -- 2.68068 2.69270 2.70090 2.70398 2.74392 Alpha virt. eigenvalues -- 2.83917 2.85974 2.86791 2.91499 2.96372 Alpha virt. eigenvalues -- 2.97718 3.16152 4.01833 4.18148 4.19580 Alpha virt. eigenvalues -- 4.26010 4.29704 4.35228 4.44119 4.56623 Alpha virt. eigenvalues -- 4.57352 4.71803 4.98086 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14926 -19.14925 -10.27381 -10.23678 -10.23660 1 1 C 1S -0.00003 0.00001 -0.00001 -0.00016 -0.00020 2 2S -0.00008 0.00001 -0.00002 -0.00036 -0.00059 3 2PX -0.00005 0.00007 -0.00003 -0.00006 0.00003 4 2PY -0.00001 0.00001 0.00001 0.00011 -0.00006 5 2PZ 0.00002 0.00000 -0.00003 0.00016 0.00024 6 3S 0.00082 -0.00021 0.00049 0.00043 0.00280 7 3PX 0.00015 -0.00007 0.00006 0.00016 0.00017 8 3PY -0.00027 0.00002 0.00016 -0.00044 -0.00207 9 3PZ -0.00027 0.00004 -0.00012 -0.00065 -0.00094 10 4XX -0.00007 0.00006 -0.00004 -0.00013 -0.00013 11 4YY -0.00006 0.00004 0.00000 -0.00011 -0.00021 12 4ZZ -0.00004 0.00003 0.00001 -0.00012 -0.00016 13 4XY -0.00003 0.00000 0.00001 -0.00005 -0.00009 14 4XZ 0.00000 -0.00002 0.00000 -0.00010 -0.00013 15 4YZ 0.00000 0.00000 -0.00001 -0.00005 0.00007 16 2 C 1S 0.00000 -0.00001 0.00002 0.00150 0.00143 17 2S -0.00002 -0.00003 0.00008 -0.00003 -0.00048 18 2PX -0.00003 0.00007 0.00004 -0.00008 0.00026 19 2PY 0.00002 0.00000 -0.00001 0.00005 0.00002 20 2PZ -0.00004 0.00003 0.00004 -0.00002 -0.00027 21 3S -0.00045 0.00083 -0.00020 0.00197 0.00644 22 3PX 0.00012 -0.00018 -0.00022 0.00136 0.00285 23 3PY 0.00010 -0.00019 0.00023 -0.00017 -0.00179 24 3PZ 0.00006 -0.00033 -0.00055 -0.00030 0.00003 25 4XX 0.00000 -0.00003 0.00001 -0.00021 -0.00014 26 4YY -0.00002 -0.00001 0.00001 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0.000131 11 H -0.000083 0.000011 -0.000328 0.000015 -0.000015 -0.036615 12 H 0.000012 -0.000083 -0.000329 0.000015 -0.000015 0.005216 13 O 8.257029 -0.057249 0.262686 -0.030156 -0.050328 0.000239 14 O -0.057249 8.257028 0.262691 -0.030153 -0.050322 0.002617 15 C 0.262686 0.262691 4.651507 0.372073 0.360494 -0.000090 16 H -0.030156 -0.030153 0.372073 0.588289 -0.063906 0.000000 17 H -0.050328 -0.050322 0.360494 -0.063906 0.695112 0.000031 18 C 0.000239 0.002617 -0.000090 0.000000 0.000031 5.099208 19 H 0.000000 0.000059 -0.000003 0.000000 0.000002 0.358941 20 H 0.000001 -0.000055 0.000002 0.000000 0.000000 0.369357 21 C 0.002617 0.000239 -0.000090 0.000000 0.000031 0.351536 22 H -0.000055 0.000001 0.000002 0.000000 0.000000 -0.029978 23 H 0.000059 0.000000 -0.000003 0.000000 0.000002 -0.032674 19 20 21 22 23 1 C 0.001030 0.002079 -0.029388 -0.004159 0.005195 2 C 0.000868 0.001407 0.341645 -0.027270 -0.035964 3 C -0.035972 -0.027265 -0.042417 0.001405 0.000871 4 C 0.005195 -0.004159 -0.028909 0.002080 0.001029 5 H 0.000018 -0.000011 0.003091 0.000479 -0.000172 6 H -0.000172 0.000479 -0.000085 -0.000011 0.000018 7 C 0.001361 0.000307 -0.037002 0.004210 -0.005081 8 H -0.000373 0.000016 0.000134 -0.000185 0.006632 9 C -0.005082 0.004209 -0.019159 0.000307 0.001360 10 H 0.006633 -0.000185 0.000515 0.000016 -0.000373 11 H -0.001947 -0.002607 0.005216 -0.000134 -0.000161 12 H -0.000161 -0.000134 -0.036609 -0.002606 -0.001949 13 O 0.000000 0.000001 0.002617 -0.000055 0.000059 14 O 0.000059 -0.000055 0.000239 0.000001 0.000000 15 C -0.000003 0.000002 -0.000090 0.000002 -0.000003 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000031 0.000000 0.000002 18 C 0.358941 0.369357 0.351536 -0.029978 -0.032674 19 H 0.608888 -0.036587 -0.032673 0.004277 -0.008559 20 H -0.036587 0.581314 -0.029977 -0.009782 0.004276 21 C -0.032673 -0.029977 5.099193 0.369357 0.358941 22 H 0.004277 -0.009782 0.369357 0.581317 -0.036586 23 H -0.008559 0.004276 0.358941 -0.036586 0.608879 Mulliken charges: 1 1 C -0.100083 2 C -0.158927 3 C -0.158926 4 C -0.100079 5 H 0.129321 6 H 0.129323 7 C 0.136275 8 H 0.121904 9 C 0.136245 10 H 0.121910 11 H 0.132638 12 H 0.132640 13 O -0.497399 14 O -0.497392 15 C 0.195995 16 H 0.151232 17 H 0.114598 18 C -0.276216 19 H 0.134258 20 H 0.147315 21 C -0.276207 22 H 0.147315 23 H 0.134260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029239 2 C -0.026287 3 C -0.026288 4 C 0.029244 7 C 0.258178 9 C 0.258155 13 O -0.497399 14 O -0.497392 15 C 0.461826 18 C 0.005357 21 C 0.005368 APT charges: 1 1 C -0.025576 2 C 0.078634 3 C 0.078654 4 C -0.025562 5 H 0.008744 6 H 0.008742 7 C 0.412590 8 H -0.089100 9 C 0.412577 10 H -0.089099 11 H -0.044154 12 H -0.044147 13 O -0.698684 14 O -0.698676 15 C 0.877128 16 H -0.050351 17 H -0.129395 18 C 0.091406 19 H -0.043745 20 H -0.038825 21 C 0.091405 22 H -0.038823 23 H -0.043744 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016833 2 C 0.034487 3 C 0.034500 4 C -0.016820 7 C 0.323490 9 C 0.323478 13 O -0.698684 14 O -0.698676 15 C 0.697383 18 C 0.008837 21 C 0.008838 Electronic spatial extent (au): = 1362.4656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1196 Y= -0.0001 Z= -0.9126 Tot= 1.4444 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.8165 YY= -66.6487 ZZ= -62.5949 XY= 0.0000 XZ= -0.5252 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5369 YY= -2.2953 ZZ= 1.7585 XY= 0.0000 XZ= -0.5252 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3006 YYY= -0.0016 ZZZ= 2.3371 XYY= -6.7587 XXY= -0.0010 XXZ= 0.4594 XZZ= 5.8356 YZZ= 0.0005 YYZ= 1.5077 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -921.7983 YYYY= -444.6113 ZZZZ= -344.8362 XXXY= 0.0013 XXXZ= 8.4893 YYYX= 0.0029 YYYZ= -0.0019 ZZZX= -1.2266 ZZZY= 0.0001 XXYY= -254.8232 XXZZ= -224.1372 YYZZ= -128.5019 XXYZ= 0.0018 YYXZ= -3.2923 ZZXY= -0.0016 N-N= 6.736147554902D+02 E-N=-2.512532895427D+03 KE= 4.960249923113D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.149259 29.026003 2 O -19.149254 29.026223 3 O -10.273805 15.888335 4 O -10.236777 15.886340 5 O -10.236599 15.895092 6 O -10.192137 15.894590 7 O -10.192109 15.885678 8 O -10.187735 15.882873 9 O -10.187555 15.889435 10 O -10.176912 15.874482 11 O -10.176055 15.888786 12 O -1.083441 2.264615 13 O -0.990611 2.733540 14 O -0.861998 1.359799 15 O -0.750572 1.500173 16 O -0.746529 1.624889 17 O -0.740389 1.480602 18 O -0.638265 1.724835 19 O -0.611248 1.631174 20 O -0.599427 1.461356 21 O -0.588335 1.406786 22 O -0.528348 1.016607 23 O -0.496216 1.253680 24 O -0.491937 1.610341 25 O -0.479539 1.393224 26 O -0.456049 1.356012 27 O -0.451232 1.485110 28 O -0.447978 1.052187 29 O -0.407289 1.216683 30 O -0.396018 1.283784 31 O -0.381589 1.313221 32 O -0.378259 1.397255 33 O -0.374663 1.534869 34 O -0.347154 1.571655 35 O -0.337334 1.997144 36 O -0.329429 1.687032 37 O -0.305362 1.551245 38 O -0.300417 1.580732 39 O -0.260082 2.161938 40 O -0.254770 2.093511 41 O -0.241455 1.230657 42 V 0.024119 1.390499 43 V 0.077823 0.936784 44 V 0.098693 1.279788 45 V 0.119634 0.939940 46 V 0.126321 1.013202 47 V 0.132839 1.752938 48 V 0.141396 1.221243 49 V 0.150837 1.369160 50 V 0.158512 1.476336 51 V 0.162840 1.249470 52 V 0.170108 1.316559 53 V 0.175158 1.175411 54 V 0.189728 1.326869 55 V 0.197994 1.358126 56 V 0.207916 1.404752 57 V 0.220450 1.951863 58 V 0.228913 1.250709 59 V 0.231512 1.770247 60 V 0.241153 2.193531 61 V 0.242484 1.393692 62 V 0.249395 1.613843 63 V 0.292204 1.727746 64 V 0.305749 2.417573 65 V 0.347546 1.930218 66 V 0.405757 1.905741 67 V 0.423834 2.351212 68 V 0.484920 1.613088 69 V 0.505735 2.087979 70 V 0.531645 1.881549 71 V 0.536367 1.855548 72 V 0.546081 2.663591 73 V 0.561450 2.338676 74 V 0.578009 1.854119 75 V 0.594022 2.186296 76 V 0.595628 2.396718 77 V 0.609102 2.312984 78 V 0.610371 2.612557 79 V 0.628973 2.040096 80 V 0.640754 2.703140 81 V 0.650570 2.509903 82 V 0.685939 2.585235 83 V 0.690125 2.287514 84 V 0.708391 2.296605 85 V 0.731545 2.162536 86 V 0.747221 2.085482 87 V 0.762261 2.369453 88 V 0.794407 2.422299 89 V 0.820371 2.456985 90 V 0.826413 2.799659 91 V 0.845726 2.693609 92 V 0.846836 2.627531 93 V 0.855763 2.436484 94 V 0.858972 2.737536 95 V 0.860145 2.435978 96 V 0.877316 2.743880 97 V 0.892772 2.823650 98 V 0.892982 2.595901 99 V 0.894632 2.531976 100 V 0.908864 2.622886 101 V 0.923303 2.536071 102 V 0.949856 2.693607 103 V 0.952205 2.763221 104 V 0.963352 2.768071 105 V 0.992391 2.822852 106 V 1.002745 2.441621 107 V 1.086157 2.560018 108 V 1.089376 2.435760 109 V 1.111807 2.500038 110 V 1.163807 2.683076 111 V 1.180668 2.812581 112 V 1.198526 2.483577 113 V 1.214974 2.467734 114 V 1.273480 2.375273 115 V 1.283817 2.425246 116 V 1.307242 2.628257 117 V 1.382133 3.005249 118 V 1.413788 2.741767 119 V 1.453771 2.630199 120 V 1.459125 2.667376 121 V 1.510155 2.679881 122 V 1.578332 2.829799 123 V 1.616762 2.788894 124 V 1.618760 2.812701 125 V 1.677205 2.841155 126 V 1.712523 3.036939 127 V 1.727411 2.942205 128 V 1.730388 3.065171 129 V 1.737696 3.079391 130 V 1.762886 3.057786 131 V 1.769341 3.003324 132 V 1.778442 2.993983 133 V 1.833576 3.138081 134 V 1.853956 3.105828 135 V 1.866721 3.110260 136 V 1.876476 3.593340 137 V 1.935625 3.402543 138 V 1.939284 3.421214 139 V 1.961956 3.360596 140 V 1.996825 3.391388 141 V 2.017423 3.514229 142 V 2.021472 3.952053 143 V 2.035901 3.689661 144 V 2.075882 3.803298 145 V 2.092792 3.451768 146 V 2.100087 3.493797 147 V 2.126633 3.687134 148 V 2.138074 3.552149 149 V 2.157600 3.448640 150 V 2.182059 3.746528 151 V 2.235839 3.956386 152 V 2.262651 3.695540 153 V 2.288798 3.685462 154 V 2.325418 3.697834 155 V 2.336575 3.719460 156 V 2.376764 3.838165 157 V 2.402407 3.743218 158 V 2.421463 3.783205 159 V 2.437040 3.976806 160 V 2.443914 3.943520 161 V 2.477275 3.861416 162 V 2.483053 3.849492 163 V 2.554649 4.026203 164 V 2.598924 4.168604 165 V 2.601425 4.175413 166 V 2.671394 4.285022 167 V 2.680676 4.182506 168 V 2.692703 4.205564 169 V 2.700897 4.389326 170 V 2.703977 4.179323 171 V 2.743919 4.405161 172 V 2.839172 4.287980 173 V 2.859743 4.606667 174 V 2.867905 4.463343 175 V 2.914990 4.664972 176 V 2.963724 4.712081 177 V 2.977178 4.512815 178 V 3.161515 5.061222 179 V 4.018331 10.851300 180 V 4.181484 10.186278 181 V 4.195801 10.699795 182 V 4.260095 10.363476 183 V 4.297040 10.271980 184 V 4.352280 10.351195 185 V 4.441191 10.627547 186 V 4.566231 10.623959 187 V 4.573519 10.678858 188 V 4.718031 11.132575 189 V 4.980864 11.882828 Total kinetic energy from orbitals= 4.960249923113D+02 Exact polarizability: 92.504 0.000 87.248 1.979 0.001 85.421 Approx polarizability: 119.955 0.001 141.973 3.793 0.002 126.174 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 --- -8.9820 -4.2520 -2.0595 -0.0011 -0.0010 -0.0006 Low frequencies --- 112.2129 163.0372 226.1135 Diagonal vibrational polarizability: 10.3245745 7.2592021 5.1098377 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 -- 112.2127 163.0371 226.1134 Red. masses -- 4.6040 2.5345 1.9511 Frc consts -- 0.0342 0.0397 0.0588 IR Inten -- 1.4935 1.5890 0.9159 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 0.03 -0.13 0.00 0.04 0.03 0.07 -0.02 2 6 0.05 -0.03 0.06 -0.01 0.00 0.05 0.00 0.01 -0.04 3 6 -0.05 -0.03 -0.06 -0.01 0.00 0.05 0.00 0.01 0.04 4 6 -0.06 -0.10 -0.03 -0.13 0.00 0.04 -0.03 0.07 0.02 5 1 0.10 -0.15 0.06 -0.23 0.00 0.04 0.05 0.10 -0.04 6 1 -0.10 -0.15 -0.06 -0.23 0.00 0.04 -0.05 0.10 0.04 7 6 -0.03 -0.04 -0.06 0.01 0.00 0.08 -0.01 -0.04 -0.02 8 1 -0.20 -0.12 -0.09 0.00 -0.01 0.08 0.05 -0.06 -0.02 9 6 0.03 -0.04 0.06 0.01 0.00 0.08 0.01 -0.04 0.02 10 1 0.20 -0.12 0.09 0.00 0.01 0.08 -0.05 -0.06 0.02 11 1 -0.10 -0.03 -0.12 -0.02 0.00 0.05 -0.02 0.02 0.09 12 1 0.10 -0.03 0.12 -0.02 0.00 0.05 0.02 0.02 -0.09 13 8 0.05 0.08 -0.28 0.04 -0.01 0.03 -0.04 -0.04 0.06 14 8 -0.05 0.08 0.28 0.04 0.01 0.03 0.04 -0.04 -0.06 15 6 0.00 0.02 0.00 0.04 0.00 -0.25 0.00 0.00 0.00 16 1 0.00 0.19 0.00 0.34 0.00 -0.49 0.00 -0.01 0.00 17 1 0.00 -0.23 0.00 -0.30 0.00 -0.47 0.00 0.07 0.00 18 6 0.03 0.07 -0.12 0.05 0.00 -0.05 0.09 0.00 -0.12 19 1 0.16 0.23 -0.18 0.14 0.00 -0.05 0.40 0.17 -0.18 20 1 -0.02 -0.04 -0.30 0.01 0.00 -0.12 0.03 -0.19 -0.42 21 6 -0.03 0.07 0.12 0.05 0.00 -0.05 -0.09 0.00 0.12 22 1 0.02 -0.04 0.30 0.01 0.00 -0.12 -0.03 -0.19 0.42 23 1 -0.16 0.23 0.18 0.14 0.00 -0.05 -0.40 0.17 0.18 4 5 6 A A A Frequencies -- 275.3235 330.2995 350.6321 Red. masses -- 3.2588 4.1388 2.5184 Frc consts -- 0.1455 0.2660 0.1824 IR Inten -- 7.6005 1.2158 1.0695 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.07 -0.04 0.06 0.02 0.10 0.00 0.08 2 6 -0.01 0.00 -0.07 -0.06 0.05 0.03 -0.03 0.00 0.08 3 6 -0.01 0.00 -0.07 0.06 0.05 -0.03 -0.03 0.00 0.08 4 6 0.15 0.00 -0.07 0.04 0.06 -0.02 0.10 0.00 0.08 5 1 0.37 -0.01 -0.07 -0.09 0.04 0.03 0.34 0.00 0.08 6 1 0.37 0.01 -0.07 0.09 0.04 -0.03 0.34 0.00 0.08 7 6 0.01 0.01 -0.01 0.05 0.17 0.05 -0.08 0.00 0.03 8 1 0.16 0.02 0.00 0.03 0.24 0.08 -0.14 0.00 0.03 9 6 0.01 -0.01 -0.01 -0.05 0.17 -0.05 -0.08 0.00 0.03 10 1 0.16 -0.02 0.00 -0.03 0.24 -0.08 -0.14 0.00 0.03 11 1 -0.02 -0.01 -0.07 0.28 0.05 0.00 -0.05 0.00 0.08 12 1 -0.02 0.01 -0.07 -0.28 0.05 0.00 -0.05 0.00 0.08 13 8 -0.08 -0.03 0.19 0.19 0.00 -0.04 -0.07 0.01 -0.04 14 8 -0.08 0.03 0.19 -0.19 0.00 0.04 -0.07 -0.01 -0.04 15 6 -0.07 0.00 -0.10 0.00 -0.18 0.00 -0.08 0.00 0.01 16 1 0.23 0.00 -0.34 0.00 -0.27 0.00 -0.12 0.00 0.04 17 1 -0.42 0.00 -0.32 0.00 -0.31 0.00 -0.03 0.00 0.04 18 6 -0.04 0.00 -0.01 0.05 -0.16 -0.04 0.10 0.00 -0.12 19 1 -0.10 0.00 -0.01 0.18 -0.11 -0.05 0.37 0.00 -0.11 20 1 -0.02 0.00 0.05 0.05 -0.26 -0.13 -0.01 0.00 -0.36 21 6 -0.04 0.00 -0.01 -0.05 -0.16 0.04 0.10 0.00 -0.12 22 1 -0.02 0.00 0.05 -0.05 -0.26 0.13 -0.01 0.00 -0.36 23 1 -0.10 0.00 -0.01 -0.18 -0.11 0.05 0.37 0.00 -0.11 7 8 9 A A A Frequencies -- 410.1622 483.8992 573.2239 Red. masses -- 4.2034 3.5496 4.1762 Frc consts -- 0.4166 0.4897 0.8085 IR Inten -- 0.0228 0.4442 0.4397 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.03 -0.02 0.03 0.00 0.01 0.11 0.17 0.16 2 6 0.13 -0.04 -0.04 -0.15 -0.03 0.00 -0.04 0.06 0.17 3 6 -0.13 -0.04 0.04 -0.15 0.03 0.00 0.04 0.06 -0.17 4 6 -0.27 -0.03 0.02 0.03 0.00 0.01 -0.11 0.17 -0.16 5 1 0.53 0.00 -0.05 0.49 0.00 0.01 0.23 0.02 0.26 6 1 -0.53 0.00 0.05 0.49 0.00 0.01 -0.23 0.02 -0.26 7 6 0.08 0.06 -0.03 0.02 0.00 0.10 -0.10 -0.04 0.07 8 1 0.16 0.04 -0.04 0.01 -0.05 0.09 -0.24 0.02 0.09 9 6 -0.08 0.06 0.03 0.02 0.00 0.10 0.10 -0.04 -0.07 10 1 -0.16 0.04 0.04 0.01 0.05 0.09 0.24 0.02 -0.09 11 1 -0.01 -0.04 0.04 -0.21 0.02 -0.01 0.06 0.06 0.05 12 1 0.01 -0.04 -0.04 -0.21 -0.02 -0.01 -0.06 0.06 -0.05 13 8 0.04 0.08 0.06 0.14 0.02 -0.02 -0.08 -0.07 -0.04 14 8 -0.04 0.08 -0.06 0.14 -0.02 -0.02 0.08 -0.07 0.04 15 6 0.00 0.07 0.00 0.15 0.00 0.01 0.00 0.00 0.00 16 1 0.00 -0.02 0.00 0.12 0.00 0.04 0.00 0.11 0.00 17 1 0.00 0.10 0.00 0.20 0.00 0.04 0.00 0.00 0.00 18 6 -0.08 -0.12 -0.02 -0.18 0.01 -0.09 -0.03 -0.09 -0.05 19 1 -0.05 -0.12 -0.02 -0.12 -0.02 -0.08 -0.31 -0.09 -0.06 20 1 -0.13 -0.05 -0.06 -0.17 -0.02 -0.11 0.08 -0.07 0.20 21 6 0.08 -0.12 0.02 -0.18 -0.01 -0.09 0.03 -0.09 0.05 22 1 0.13 -0.05 0.06 -0.17 0.02 -0.11 -0.08 -0.07 -0.20 23 1 0.05 -0.12 0.02 -0.12 0.02 -0.08 0.31 -0.09 0.06 10 11 12 A A A Frequencies -- 643.1910 650.6196 727.9170 Red. masses -- 5.6308 4.1896 2.3437 Frc consts -- 1.3725 1.0449 0.7317 IR Inten -- 1.3331 0.2228 31.2267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.23 -0.16 0.10 0.05 0.13 0.00 0.00 2 6 -0.03 0.29 0.00 0.15 -0.07 0.04 0.02 0.00 0.00 3 6 -0.03 -0.29 0.00 -0.15 -0.07 -0.04 0.02 0.00 0.00 4 6 -0.02 -0.01 -0.23 0.16 0.10 -0.05 0.13 0.00 0.00 5 1 0.26 -0.22 -0.08 -0.36 0.09 0.05 -0.64 0.01 0.00 6 1 0.26 0.22 -0.08 0.36 0.09 -0.05 -0.64 -0.01 0.00 7 6 -0.08 0.06 0.19 0.06 -0.10 0.07 0.01 0.04 0.06 8 1 -0.08 -0.18 0.09 0.01 -0.07 0.09 0.00 -0.06 0.02 9 6 -0.08 -0.06 0.19 -0.06 -0.10 -0.07 0.01 -0.04 0.06 10 1 -0.09 0.18 0.09 -0.01 -0.07 -0.09 0.00 0.06 0.02 11 1 -0.07 -0.29 0.03 -0.16 -0.07 0.15 -0.02 0.00 0.01 12 1 -0.07 0.29 0.03 0.16 -0.07 -0.15 -0.02 0.00 0.01 13 8 0.02 0.07 -0.04 0.05 0.08 0.03 0.02 0.14 -0.01 14 8 0.02 -0.07 -0.04 -0.05 0.08 -0.03 0.02 -0.14 -0.01 15 6 -0.03 0.00 0.00 0.00 0.09 0.00 -0.08 0.00 0.01 16 1 -0.06 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 -0.05 17 1 0.00 0.00 0.03 0.00 0.09 0.00 -0.18 0.00 -0.04 18 6 0.11 -0.04 0.08 -0.16 -0.08 -0.10 -0.07 0.00 -0.05 19 1 -0.05 0.03 0.04 -0.09 0.02 -0.13 -0.02 -0.01 -0.04 20 1 0.07 0.09 0.11 -0.27 0.01 -0.22 -0.06 -0.04 -0.06 21 6 0.11 0.04 0.08 0.16 -0.08 0.10 -0.07 0.00 -0.05 22 1 0.07 -0.09 0.11 0.27 0.01 0.22 -0.06 0.04 -0.06 23 1 -0.05 -0.03 0.04 0.09 0.02 0.13 -0.02 0.01 -0.04 13 14 15 A A A Frequencies -- 743.9577 788.5687 789.2385 Red. masses -- 3.2537 2.5655 5.0696 Frc consts -- 1.0610 0.9400 1.8606 IR Inten -- 8.3922 3.6374 8.7187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.04 0.02 0.00 -0.02 -0.07 -0.04 -0.04 2 6 0.01 -0.10 -0.03 0.06 -0.10 -0.05 0.08 0.07 -0.01 3 6 0.01 0.10 -0.03 0.05 0.11 -0.05 -0.08 0.06 0.01 4 6 -0.11 0.00 0.04 0.02 0.00 -0.02 0.06 -0.04 0.04 5 1 0.53 0.07 -0.01 -0.02 0.06 -0.07 -0.23 -0.03 -0.04 6 1 0.53 -0.07 -0.01 -0.01 -0.06 -0.07 0.23 -0.03 0.05 7 6 0.07 0.03 -0.01 -0.05 -0.13 0.15 0.02 0.21 -0.15 8 1 0.03 0.01 -0.02 -0.14 -0.27 0.10 0.00 0.19 -0.18 9 6 0.07 -0.03 -0.01 -0.05 0.13 0.16 -0.02 0.20 0.14 10 1 0.03 -0.01 -0.02 -0.14 0.27 0.10 0.01 0.17 0.17 11 1 -0.01 0.10 -0.05 0.16 0.11 -0.13 0.19 0.07 -0.08 12 1 -0.01 -0.10 -0.05 0.15 -0.10 -0.12 -0.20 0.07 0.09 13 8 0.01 0.20 -0.01 -0.04 -0.05 -0.03 -0.16 -0.14 -0.06 14 8 0.01 -0.20 -0.01 -0.03 0.04 -0.03 0.16 -0.15 0.06 15 6 -0.15 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 16 1 -0.04 0.00 -0.09 -0.05 0.01 0.03 0.00 0.35 0.00 17 1 -0.31 0.00 -0.08 0.05 0.00 0.02 0.00 0.01 0.00 18 6 0.06 0.03 0.01 0.03 0.01 -0.06 -0.16 -0.07 -0.07 19 1 -0.09 -0.05 0.04 -0.28 -0.21 0.02 -0.04 0.00 -0.09 20 1 0.12 0.08 0.18 0.15 0.17 0.30 -0.26 0.00 -0.19 21 6 0.06 -0.03 0.01 0.03 -0.02 -0.06 0.16 -0.06 0.07 22 1 0.12 -0.08 0.17 0.16 -0.17 0.31 0.24 0.02 0.17 23 1 -0.09 0.05 0.04 -0.28 0.21 0.02 0.06 -0.02 0.09 16 17 18 A A A Frequencies -- 831.6852 864.3852 864.7884 Red. masses -- 1.9240 2.5389 2.1720 Frc consts -- 0.7841 1.1177 0.9571 IR Inten -- 0.2185 0.0161 7.6380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.09 -0.02 -0.03 0.13 0.04 0.00 -0.01 2 6 0.03 0.10 0.02 0.07 0.14 0.01 -0.11 -0.04 -0.01 3 6 0.03 -0.10 0.02 -0.07 0.14 -0.01 -0.11 0.04 -0.01 4 6 0.00 -0.01 0.09 0.03 -0.03 -0.13 0.04 0.00 -0.01 5 1 0.02 -0.01 0.11 -0.10 -0.29 0.31 -0.19 0.04 -0.04 6 1 0.02 0.01 0.11 0.10 -0.29 -0.31 -0.19 -0.03 -0.03 7 6 0.01 0.06 -0.04 0.08 -0.04 -0.10 -0.02 0.08 -0.01 8 1 0.04 0.10 -0.03 0.21 -0.20 -0.15 -0.01 0.14 0.01 9 6 0.01 -0.06 -0.04 -0.08 -0.04 0.10 -0.02 -0.08 -0.02 10 1 0.04 -0.10 -0.03 -0.21 -0.20 0.15 0.00 -0.13 0.00 11 1 0.04 -0.10 0.10 -0.14 0.14 0.01 -0.45 0.04 -0.04 12 1 0.04 0.10 0.10 0.13 0.14 -0.02 -0.46 -0.04 -0.04 13 8 0.00 -0.01 0.01 0.02 0.00 0.02 0.01 -0.02 0.01 14 8 0.00 0.01 0.01 -0.02 0.00 -0.02 0.01 0.02 0.01 15 6 -0.01 0.00 0.00 0.00 0.06 0.00 0.04 0.00 0.00 16 1 -0.01 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.02 17 1 0.01 0.00 0.01 0.00 0.05 0.00 0.08 0.00 0.02 18 6 -0.01 -0.07 -0.11 0.06 -0.04 0.05 0.10 0.14 0.01 19 1 -0.38 -0.36 -0.01 0.16 -0.16 0.10 -0.09 -0.05 0.08 20 1 0.04 0.26 0.27 0.11 -0.13 0.07 0.10 0.34 0.18 21 6 -0.01 0.07 -0.11 -0.06 -0.04 -0.05 0.10 -0.14 0.01 22 1 0.04 -0.26 0.27 -0.11 -0.14 -0.06 0.10 -0.34 0.18 23 1 -0.38 0.36 -0.01 -0.16 -0.16 -0.09 -0.08 0.05 0.08 19 20 21 A A A Frequencies -- 937.5724 958.2238 966.7728 Red. masses -- 2.1098 2.3939 1.3662 Frc consts -- 1.0927 1.2951 0.7524 IR Inten -- 1.2631 0.3427 0.4510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.00 0.04 0.15 -0.12 0.00 0.02 2 6 0.09 0.03 -0.01 0.00 0.11 -0.13 -0.03 -0.01 -0.01 3 6 -0.09 0.03 0.01 0.00 -0.11 -0.13 0.03 -0.01 0.01 4 6 0.02 -0.02 0.01 0.00 -0.04 0.15 0.12 0.00 -0.02 5 1 0.19 -0.02 -0.01 0.00 0.04 0.16 0.68 -0.04 0.05 6 1 -0.19 -0.02 0.01 0.00 -0.05 0.16 -0.68 -0.04 -0.05 7 6 -0.04 0.02 0.14 0.03 -0.04 0.02 0.01 0.00 -0.02 8 1 -0.17 0.19 0.20 0.15 -0.28 -0.07 0.05 -0.03 -0.04 9 6 0.04 0.02 -0.14 0.03 0.04 0.02 -0.01 0.00 0.02 10 1 0.17 0.19 -0.20 0.15 0.28 -0.07 -0.05 -0.04 0.04 11 1 -0.25 0.03 -0.02 -0.07 -0.12 -0.42 0.09 -0.01 0.05 12 1 0.25 0.03 0.02 -0.07 0.12 -0.42 -0.09 -0.01 -0.05 13 8 -0.03 -0.04 -0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 14 8 0.03 -0.04 0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 15 6 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.17 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.02 0.11 0.01 0.08 0.02 -0.02 0.01 -0.01 19 1 0.38 -0.09 0.15 -0.05 0.31 -0.07 -0.02 0.03 -0.02 20 1 -0.11 -0.08 -0.18 0.00 -0.01 -0.07 -0.04 0.03 -0.03 21 6 -0.01 -0.02 -0.11 0.01 -0.08 0.02 0.02 0.01 0.01 22 1 0.11 -0.08 0.18 0.00 0.01 -0.07 0.04 0.03 0.03 23 1 -0.38 -0.09 -0.15 -0.05 -0.31 -0.07 0.02 0.03 0.02 22 23 24 A A A Frequencies -- 1001.8554 1012.5350 1018.6572 Red. masses -- 2.4772 5.1469 3.2627 Frc consts -- 1.4649 3.1089 1.9947 IR Inten -- 14.6982 13.2078 57.9474 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.15 -0.02 -0.01 -0.04 -0.04 -0.01 -0.05 2 6 -0.03 -0.10 -0.08 0.08 -0.01 0.05 0.09 0.06 0.03 3 6 0.03 -0.10 0.08 0.08 0.02 0.05 -0.09 0.06 -0.03 4 6 -0.04 0.02 -0.15 -0.02 0.01 -0.04 0.04 -0.01 0.05 5 1 -0.14 -0.17 0.28 0.09 -0.07 0.00 0.07 0.02 -0.07 6 1 0.14 -0.17 -0.28 0.09 0.07 0.00 -0.07 0.02 0.07 7 6 -0.03 0.05 -0.02 0.21 0.13 0.13 -0.07 0.01 -0.04 8 1 -0.08 0.04 -0.03 0.24 0.11 0.12 -0.26 -0.08 -0.08 9 6 0.03 0.05 0.02 0.21 -0.13 0.13 0.07 0.01 0.04 10 1 0.08 0.04 0.03 0.24 -0.11 0.12 0.26 -0.08 0.08 11 1 0.13 -0.09 0.32 -0.21 0.02 0.20 -0.34 0.05 -0.10 12 1 -0.13 -0.09 -0.32 -0.21 -0.02 0.20 0.34 0.05 0.10 13 8 -0.04 0.04 0.01 -0.03 -0.15 -0.09 -0.09 0.13 0.03 14 8 0.04 0.04 -0.01 -0.03 0.15 -0.09 0.09 0.13 -0.03 15 6 0.00 -0.12 0.00 -0.28 0.00 -0.03 0.00 -0.29 0.00 16 1 0.00 -0.16 0.00 -0.44 0.00 0.08 0.00 -0.53 0.00 17 1 0.00 -0.04 0.00 -0.12 0.00 0.05 0.00 -0.02 0.00 18 6 -0.04 0.04 0.07 -0.08 0.09 -0.03 0.02 -0.04 -0.03 19 1 0.21 0.09 0.06 -0.07 0.16 -0.05 -0.04 -0.13 0.01 20 1 -0.21 0.11 -0.21 0.00 -0.08 -0.01 0.10 -0.09 0.10 21 6 0.04 0.04 -0.07 -0.08 -0.09 -0.03 -0.02 -0.04 0.03 22 1 0.21 0.11 0.21 0.00 0.08 -0.01 -0.10 -0.09 -0.10 23 1 -0.21 0.09 -0.06 -0.07 -0.16 -0.05 0.04 -0.13 -0.01 25 26 27 A A A Frequencies -- 1030.0336 1055.4369 1063.9778 Red. masses -- 3.5590 2.9443 2.0729 Frc consts -- 2.2247 1.9324 1.3826 IR Inten -- 0.2502 4.1611 2.6041 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.06 -0.03 0.00 -0.02 0.00 -0.01 -0.04 2 6 -0.10 0.20 -0.07 0.15 0.02 0.05 -0.04 0.04 0.10 3 6 0.10 0.20 0.07 0.15 -0.02 0.05 -0.04 -0.04 0.10 4 6 -0.04 -0.09 0.06 -0.03 0.00 -0.02 0.00 0.01 -0.04 5 1 -0.03 -0.20 0.02 0.13 -0.12 0.05 -0.03 -0.22 0.10 6 1 0.03 -0.20 -0.02 0.13 0.12 0.05 -0.03 0.22 0.10 7 6 -0.09 -0.09 0.08 -0.10 0.03 -0.02 0.08 -0.13 -0.05 8 1 -0.06 -0.23 0.03 -0.24 0.23 0.06 0.12 -0.29 -0.12 9 6 0.09 -0.09 -0.08 -0.10 -0.03 -0.02 0.08 0.13 -0.05 10 1 0.06 -0.23 -0.03 -0.24 -0.23 0.06 0.12 0.29 -0.12 11 1 0.30 0.21 0.21 0.23 -0.02 0.00 0.08 -0.03 0.11 12 1 -0.30 0.21 -0.21 0.23 0.02 0.00 0.08 0.03 0.11 13 8 0.03 0.03 0.01 0.01 0.03 0.03 -0.01 0.01 -0.01 14 8 -0.03 0.03 -0.01 0.01 -0.03 0.03 -0.01 -0.01 -0.01 15 6 0.00 -0.01 0.00 0.06 0.00 0.00 -0.03 0.00 0.04 16 1 0.00 -0.18 0.00 0.07 0.00 0.00 0.11 0.00 -0.07 17 1 0.00 -0.02 0.00 0.07 0.00 0.01 -0.19 0.00 -0.06 18 6 -0.14 -0.03 -0.03 -0.07 0.19 -0.05 -0.01 0.07 -0.01 19 1 0.04 0.03 -0.04 -0.18 0.36 -0.12 0.02 -0.11 0.07 20 1 -0.24 0.02 -0.18 -0.04 0.16 -0.05 -0.20 0.41 -0.09 21 6 0.14 -0.03 0.03 -0.07 -0.19 -0.05 -0.01 -0.07 -0.01 22 1 0.24 0.02 0.18 -0.04 -0.16 -0.05 -0.20 -0.41 -0.09 23 1 -0.04 0.03 0.04 -0.18 -0.36 -0.12 0.02 0.11 0.07 28 29 30 A A A Frequencies -- 1091.4503 1120.4009 1123.4111 Red. masses -- 5.0759 1.7499 4.1142 Frc consts -- 3.5626 1.2942 3.0592 IR Inten -- 12.1053 5.3226 209.7114 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.02 0.03 -0.01 0.01 0.01 0.00 2 6 -0.03 0.03 -0.06 -0.04 0.00 0.10 -0.03 0.00 -0.01 3 6 0.03 0.03 0.06 0.04 0.00 -0.10 -0.03 0.00 -0.01 4 6 -0.01 -0.02 0.01 -0.02 0.03 0.01 0.01 -0.01 0.00 5 1 -0.02 -0.13 0.06 0.00 0.16 -0.10 -0.02 0.03 -0.01 6 1 0.02 -0.13 -0.06 0.00 0.16 0.10 -0.02 -0.03 -0.01 7 6 0.27 -0.01 0.20 0.06 -0.03 -0.02 -0.12 -0.05 -0.04 8 1 0.38 -0.07 0.16 0.08 -0.21 -0.09 -0.07 0.24 0.09 9 6 -0.27 -0.01 -0.20 -0.06 -0.03 0.02 -0.12 0.05 -0.04 10 1 -0.38 -0.07 -0.16 -0.08 -0.21 0.09 -0.07 -0.24 0.09 11 1 0.11 0.03 0.15 0.22 -0.02 -0.42 0.16 0.00 -0.19 12 1 -0.11 0.03 -0.15 -0.22 -0.02 0.42 0.16 0.00 -0.19 13 8 -0.16 0.05 -0.09 -0.03 0.02 0.00 0.21 -0.09 -0.01 14 8 0.16 0.05 0.09 0.03 0.02 0.00 0.21 0.09 -0.01 15 6 0.00 -0.15 0.00 0.00 -0.04 0.00 -0.29 0.00 0.15 16 1 0.00 0.22 0.00 0.00 -0.11 0.00 0.18 0.00 -0.20 17 1 0.00 0.14 0.00 0.00 0.08 0.00 -0.63 0.00 -0.10 18 6 0.04 0.01 -0.06 -0.05 0.00 0.10 0.02 -0.01 0.01 19 1 -0.16 -0.01 -0.06 0.23 0.10 0.06 0.02 -0.01 0.01 20 1 0.13 0.02 0.13 -0.13 -0.14 -0.18 -0.01 0.05 -0.01 21 6 -0.04 0.01 0.06 0.05 0.00 -0.10 0.02 0.01 0.01 22 1 -0.13 0.02 -0.13 0.13 -0.14 0.18 -0.01 -0.05 -0.01 23 1 0.16 -0.01 0.06 -0.23 0.10 -0.06 0.02 0.01 0.01 31 32 33 A A A Frequencies -- 1153.7241 1183.0445 1202.5114 Red. masses -- 1.0330 1.2986 1.6252 Frc consts -- 0.8102 1.0709 1.3846 IR Inten -- 1.2740 13.4773 72.7018 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 0.00 0.04 0.00 0.01 -0.04 0.00 -0.02 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.04 0.00 -0.02 4 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 5 1 0.01 0.49 -0.31 0.01 -0.07 0.03 -0.02 0.10 -0.05 6 1 0.01 -0.49 -0.31 0.01 0.07 0.03 -0.02 -0.10 -0.05 7 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.06 0.02 0.04 8 1 0.06 -0.13 -0.06 -0.03 -0.21 -0.10 -0.08 0.38 0.18 9 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.06 -0.02 0.04 10 1 0.06 0.13 -0.05 -0.03 0.21 -0.10 -0.08 -0.38 0.18 11 1 0.06 -0.01 0.31 -0.32 0.00 0.15 0.27 -0.01 -0.16 12 1 0.06 0.01 0.31 -0.32 0.00 0.15 0.27 0.01 -0.16 13 8 0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.07 0.00 -0.06 14 8 0.01 0.00 0.00 -0.02 0.01 -0.03 -0.07 0.00 -0.06 15 6 0.00 0.00 0.01 0.05 0.00 0.12 0.08 0.00 0.10 16 1 0.02 0.00 -0.01 0.45 0.00 -0.18 0.41 0.00 -0.15 17 1 -0.02 0.00 -0.01 -0.35 0.00 -0.12 -0.29 0.00 -0.12 18 6 0.01 0.01 0.00 -0.01 0.01 -0.02 0.01 -0.01 0.01 19 1 -0.08 0.14 -0.05 -0.06 0.05 -0.04 -0.03 0.05 -0.01 20 1 -0.05 0.10 -0.04 0.17 -0.26 0.10 -0.10 0.15 -0.06 21 6 0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.01 22 1 -0.05 -0.10 -0.04 0.17 0.26 0.10 -0.10 -0.15 -0.06 23 1 -0.08 -0.14 -0.05 -0.06 -0.05 -0.04 -0.03 -0.05 -0.01 34 35 36 A A A Frequencies -- 1214.3069 1243.2329 1265.7232 Red. masses -- 1.2593 1.1194 1.2196 Frc consts -- 1.0941 1.0194 1.1512 IR Inten -- 2.8494 0.7451 0.0731 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 0.07 0.02 0.03 -0.01 0.00 0.00 -0.06 0.00 0.00 3 6 0.07 -0.02 0.03 0.01 0.00 0.00 0.06 0.00 0.00 4 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.05 0.24 -0.15 0.00 0.01 0.00 0.00 -0.03 0.01 6 1 0.05 -0.24 -0.15 0.00 0.01 0.00 0.00 -0.03 -0.01 7 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 8 1 -0.03 -0.03 -0.02 0.06 -0.06 -0.02 0.10 0.16 0.04 9 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 10 1 -0.03 0.03 -0.02 -0.06 -0.06 0.02 -0.10 0.16 -0.04 11 1 -0.19 -0.04 -0.30 -0.09 0.00 -0.03 -0.40 0.00 0.12 12 1 -0.19 0.04 -0.30 0.09 0.00 0.03 0.40 0.00 -0.12 13 8 -0.01 0.00 0.00 0.00 0.03 0.04 0.00 0.00 -0.01 14 8 -0.01 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.01 15 6 0.01 0.00 0.01 0.00 -0.05 0.00 0.00 0.01 0.00 16 1 0.05 0.00 -0.02 0.00 0.69 0.00 0.00 -0.10 0.00 17 1 -0.03 0.00 -0.01 0.00 -0.69 0.00 0.00 0.09 0.00 18 6 -0.05 0.03 0.01 -0.02 0.00 0.00 -0.06 -0.01 0.03 19 1 0.27 -0.39 0.17 0.00 0.03 -0.01 -0.07 0.32 -0.09 20 1 -0.08 0.05 -0.05 0.00 -0.06 0.00 0.09 -0.38 0.03 21 6 -0.05 -0.03 0.01 0.02 0.00 0.00 0.06 -0.01 -0.03 22 1 -0.08 -0.05 -0.05 0.00 -0.06 0.00 -0.09 -0.38 -0.03 23 1 0.27 0.39 0.17 0.00 0.03 0.01 0.07 0.32 0.09 37 38 39 A A A Frequencies -- 1278.5952 1285.4138 1337.1823 Red. masses -- 1.7886 1.3559 1.2979 Frc consts -- 1.7228 1.3199 1.3673 IR Inten -- 2.2748 0.2385 0.1203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.01 -0.01 -0.03 0.00 -0.01 -0.01 2 6 0.04 -0.05 -0.10 0.09 0.01 0.04 0.01 0.01 0.04 3 6 0.04 0.05 -0.10 -0.09 0.01 -0.04 -0.01 0.01 -0.04 4 6 -0.01 0.04 0.02 0.01 -0.01 0.03 0.00 -0.01 0.01 5 1 0.03 -0.20 0.13 0.00 -0.02 -0.02 0.00 0.04 -0.04 6 1 0.03 0.20 0.13 0.00 -0.02 0.02 0.00 0.04 0.04 7 6 -0.06 0.10 0.03 0.00 0.00 0.00 0.01 -0.07 -0.05 8 1 0.18 -0.23 -0.10 -0.15 -0.05 -0.02 0.17 0.52 0.19 9 6 -0.06 -0.10 0.03 0.00 0.00 0.00 -0.01 -0.07 0.05 10 1 0.18 0.23 -0.10 0.15 -0.05 0.02 -0.17 0.52 -0.19 11 1 0.13 0.06 0.22 0.39 0.02 0.29 0.19 0.02 0.13 12 1 0.13 -0.06 0.22 -0.39 0.02 -0.29 -0.19 0.02 -0.13 13 8 0.01 -0.02 -0.02 0.00 0.00 0.01 -0.02 0.02 -0.01 14 8 0.01 0.02 -0.02 0.00 0.00 -0.01 0.02 0.02 0.01 15 6 0.02 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.15 0.00 -0.05 0.00 0.06 0.00 0.00 -0.15 0.00 17 1 -0.06 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.26 0.00 18 6 -0.01 -0.01 0.04 0.04 0.00 0.06 -0.02 0.03 -0.01 19 1 0.15 -0.11 0.08 -0.14 0.38 -0.09 0.12 -0.17 0.07 20 1 -0.25 0.31 -0.17 0.10 -0.18 0.03 0.04 -0.06 0.03 21 6 -0.01 0.01 0.04 -0.04 0.00 -0.06 0.02 0.03 0.01 22 1 -0.25 -0.31 -0.17 -0.10 -0.18 -0.03 -0.04 -0.06 -0.03 23 1 0.15 0.11 0.08 0.14 0.38 0.09 -0.12 -0.17 -0.07 40 41 42 A A A Frequencies -- 1343.8522 1350.0190 1361.7114 Red. masses -- 1.3063 1.2034 1.3252 Frc consts -- 1.3899 1.2922 1.4477 IR Inten -- 0.1058 10.8218 0.3181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 0.05 -0.03 2 6 0.01 0.01 -0.02 -0.02 0.02 0.00 0.02 -0.02 -0.08 3 6 -0.01 0.01 0.02 -0.02 -0.02 0.00 -0.02 -0.02 0.08 4 6 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.05 0.03 5 1 0.00 -0.21 0.14 0.00 0.00 0.00 -0.01 -0.30 0.21 6 1 0.00 -0.21 -0.14 0.00 0.00 0.00 0.01 -0.30 -0.21 7 6 -0.03 -0.03 -0.01 -0.05 -0.03 0.01 0.01 -0.02 0.00 8 1 0.22 0.17 0.08 0.56 0.18 0.11 -0.23 0.10 0.05 9 6 0.03 -0.03 0.01 -0.05 0.03 0.01 -0.01 -0.02 0.00 10 1 -0.22 0.17 -0.08 0.56 -0.18 0.11 0.23 0.10 -0.05 11 1 -0.03 0.00 -0.25 0.14 -0.01 0.12 0.17 -0.03 -0.37 12 1 0.03 0.00 0.25 0.14 0.01 0.12 -0.17 -0.03 0.37 13 8 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.01 0.00 0.01 14 8 0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.14 0.00 0.05 0.00 -0.02 0.00 0.06 0.00 17 1 0.00 -0.16 0.00 0.04 0.00 0.01 0.00 0.04 0.00 18 6 0.06 -0.07 0.03 -0.01 0.06 -0.01 -0.04 0.03 -0.02 19 1 -0.19 0.27 -0.10 0.12 -0.13 0.07 0.02 -0.03 0.00 20 1 -0.17 0.28 -0.12 0.15 -0.17 0.11 0.16 -0.28 0.12 21 6 -0.06 -0.07 -0.03 -0.01 -0.06 -0.01 0.04 0.03 0.02 22 1 0.17 0.28 0.12 0.15 0.17 0.11 -0.16 -0.28 -0.12 23 1 0.19 0.27 0.10 0.12 0.13 0.07 -0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1362.2715 1376.9470 1412.9000 Red. masses -- 1.6132 1.4059 1.5284 Frc consts -- 1.7639 1.5705 1.7976 IR Inten -- 0.0306 2.6916 3.2850 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.07 0.00 0.01 0.00 0.00 -0.01 0.03 2 6 -0.06 0.01 0.06 -0.07 0.01 0.01 0.00 0.05 -0.11 3 6 0.06 0.01 -0.06 -0.07 -0.01 0.01 0.00 -0.05 -0.11 4 6 -0.01 0.02 0.07 0.00 -0.01 0.00 0.00 0.01 0.03 5 1 0.00 -0.22 0.09 -0.01 0.02 -0.01 0.00 -0.03 0.05 6 1 0.00 -0.22 -0.09 -0.01 -0.02 -0.01 0.00 0.03 0.05 7 6 0.10 -0.03 -0.05 0.02 0.08 -0.01 0.04 -0.06 0.01 8 1 -0.49 0.14 0.00 -0.20 -0.27 -0.16 -0.37 0.20 0.10 9 6 -0.10 -0.03 0.05 0.02 -0.08 -0.01 0.04 0.06 0.01 10 1 0.49 0.14 0.00 -0.20 0.27 -0.16 -0.37 -0.20 0.10 11 1 -0.14 0.01 0.17 0.45 -0.01 -0.05 -0.06 -0.03 0.43 12 1 0.14 0.01 -0.17 0.45 0.01 -0.05 -0.06 0.03 0.43 13 8 0.01 0.00 0.02 0.01 -0.02 0.01 0.00 0.00 0.01 14 8 -0.01 0.00 -0.02 0.01 0.02 0.01 0.00 0.00 0.01 15 6 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 16 1 0.00 0.24 0.00 0.01 0.00 0.00 -0.06 0.00 0.03 17 1 0.00 0.15 0.00 -0.02 0.00 -0.01 -0.03 0.00 -0.02 18 6 0.01 -0.02 0.01 -0.01 0.07 -0.02 -0.02 0.05 0.01 19 1 0.04 -0.03 0.01 0.11 -0.14 0.07 0.17 -0.21 0.11 20 1 -0.13 0.22 -0.08 0.19 -0.21 0.13 0.03 -0.08 -0.01 21 6 -0.01 -0.02 -0.01 -0.01 -0.07 -0.02 -0.02 -0.05 0.01 22 1 0.13 0.21 0.08 0.19 0.21 0.13 0.03 0.08 -0.01 23 1 -0.04 -0.03 -0.01 0.11 0.14 0.07 0.17 0.21 0.11 46 47 48 A A A Frequencies -- 1428.5113 1446.9593 1517.8089 Red. masses -- 1.6447 1.3028 1.0786 Frc consts -- 1.9774 1.6071 1.4641 IR Inten -- 0.1631 10.2810 0.5604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.11 0.00 -0.01 0.01 0.00 0.00 -0.01 2 6 0.00 0.04 -0.08 -0.01 0.00 -0.02 0.01 -0.01 0.01 3 6 0.00 0.04 0.08 0.01 0.00 0.02 -0.01 -0.01 -0.01 4 6 0.00 -0.05 -0.11 0.00 -0.01 -0.01 0.00 0.00 0.01 5 1 0.01 0.40 -0.19 0.00 0.04 -0.02 0.00 -0.02 0.01 6 1 -0.01 0.40 0.19 0.00 0.04 0.02 0.00 -0.02 -0.01 7 6 0.04 -0.05 -0.02 0.06 0.02 0.02 -0.01 0.00 0.00 8 1 -0.29 0.23 0.08 -0.25 -0.09 -0.03 0.04 -0.02 0.00 9 6 -0.04 -0.05 0.02 -0.06 0.02 -0.02 0.01 0.00 0.00 10 1 0.29 0.23 -0.08 0.25 -0.09 0.03 -0.04 -0.02 0.00 11 1 0.03 0.04 -0.22 -0.05 0.00 -0.01 0.01 -0.01 0.01 12 1 -0.03 0.04 0.22 0.05 0.00 0.01 -0.01 -0.01 -0.01 13 8 0.01 0.01 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 14 8 -0.01 0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 0.00 0.00 16 1 0.00 0.17 0.00 0.00 -0.57 0.00 0.00 0.01 0.00 17 1 0.00 0.16 0.00 0.00 -0.71 0.00 0.00 0.01 0.00 18 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.02 19 1 -0.08 0.19 -0.08 0.00 0.03 -0.01 0.43 0.24 -0.09 20 1 -0.02 0.08 0.03 0.01 0.00 0.03 0.09 0.23 0.42 21 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.03 -0.04 0.02 22 1 0.02 0.08 -0.03 -0.01 0.00 -0.03 -0.09 0.23 -0.42 23 1 0.08 0.19 0.08 0.00 0.03 0.01 -0.43 0.24 0.09 49 50 51 A A A Frequencies -- 1537.2496 1568.8148 1699.6102 Red. masses -- 1.0946 1.1046 5.7826 Frc consts -- 1.5241 1.6018 9.8418 IR Inten -- 3.8844 6.9507 0.6223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.46 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.46 -0.06 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.12 0.41 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.12 0.41 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 8 1 0.03 -0.01 0.00 0.04 0.00 0.00 0.05 -0.02 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 0.03 0.01 0.00 0.04 0.00 0.00 0.05 0.02 -0.01 11 1 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.07 0.28 12 1 0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.07 0.28 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 -0.01 -0.52 0.00 0.45 0.00 0.00 0.01 17 1 0.01 0.00 0.01 -0.60 0.00 -0.39 -0.01 0.00 -0.01 18 6 0.04 0.04 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 19 1 -0.43 -0.24 0.10 -0.01 0.00 0.00 -0.07 0.00 0.00 20 1 -0.08 -0.24 -0.42 0.00 -0.01 -0.01 -0.02 0.00 -0.06 21 6 0.04 -0.04 0.03 0.00 0.00 0.00 0.01 0.01 0.00 22 1 -0.08 0.24 -0.42 0.00 0.01 -0.01 -0.02 0.00 -0.06 23 1 -0.43 0.24 0.10 -0.01 0.00 0.00 -0.07 0.00 0.00 52 53 54 A A A Frequencies -- 2953.1514 3001.8279 3021.5234 Red. masses -- 1.0720 1.0849 1.0857 Frc consts -- 5.5080 5.7598 5.8400 IR Inten -- 142.1472 17.3554 86.9525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.05 8 1 -0.01 -0.02 0.05 -0.02 -0.26 0.65 -0.02 -0.26 0.65 9 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 -0.02 -0.05 10 1 -0.01 0.02 0.05 0.02 -0.26 -0.65 -0.02 0.26 0.65 11 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 12 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.05 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.05 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.07 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.50 0.00 -0.85 0.00 0.01 0.00 -0.04 0.00 0.06 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.01 0.03 0.01 -0.03 -0.07 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 0.03 -0.07 55 56 57 A A A Frequencies -- 3043.2610 3057.7105 3093.9153 Red. masses -- 1.0677 1.0661 1.0932 Frc consts -- 5.8262 5.8728 6.1656 IR Inten -- 24.2964 66.2929 22.9976 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 -0.01 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.03 0.00 -0.02 0.06 0.00 0.01 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.03 0.00 0.02 0.06 0.00 0.01 0.03 11 1 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 0.52 -0.02 12 1 0.00 0.06 0.00 0.00 0.11 0.00 0.00 0.52 0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.01 0.03 0.04 -0.02 -0.03 -0.04 0.03 0.01 -0.03 19 1 0.03 -0.23 -0.62 -0.03 0.22 0.59 0.00 0.07 0.18 20 1 -0.19 -0.08 0.11 0.23 0.09 -0.13 -0.36 -0.15 0.19 21 6 -0.01 0.03 -0.04 -0.02 0.03 -0.04 -0.03 0.01 0.03 22 1 0.19 -0.07 -0.11 0.23 -0.09 -0.13 0.36 -0.15 -0.19 23 1 -0.03 -0.23 0.62 -0.03 -0.22 0.59 0.00 0.07 -0.17 58 59 60 A A A Frequencies -- 3097.9296 3097.9703 3114.6585 Red. masses -- 1.0881 1.0911 1.0997 Frc consts -- 6.1528 6.1696 6.2855 IR Inten -- 6.6015 48.7118 45.8575 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 0.06 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 3 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.02 0.03 0.00 -0.02 -0.03 0.00 0.00 -0.01 6 1 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.05 0.00 0.01 -0.02 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.05 0.00 0.01 0.02 0.00 0.00 0.01 11 1 -0.01 0.70 -0.02 0.00 0.45 -0.02 0.00 -0.08 0.00 12 1 -0.01 -0.67 -0.02 0.00 0.50 0.02 0.00 0.08 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.04 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 6 0.00 0.00 -0.01 -0.04 -0.01 0.03 0.05 0.01 -0.04 19 1 0.00 0.04 0.11 0.00 -0.05 -0.12 0.00 0.10 0.25 20 1 -0.01 -0.01 0.01 0.42 0.18 -0.21 -0.54 -0.23 0.27 21 6 0.00 0.00 -0.01 0.04 -0.01 -0.03 0.05 -0.01 -0.04 22 1 -0.05 0.02 0.02 -0.42 0.17 0.21 -0.54 0.23 0.28 23 1 0.00 -0.05 0.12 0.00 -0.05 0.11 0.00 -0.10 0.25 61 62 63 A A A Frequencies -- 3117.8866 3190.5080 3212.5342 Red. masses -- 1.0943 1.0859 1.1020 Frc consts -- 6.2676 6.5127 6.7009 IR Inten -- 47.0032 7.7110 27.9169 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 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 5 1 0.00 0.00 0.00 0.00 0.39 0.58 0.00 0.40 0.58 6 1 0.00 0.00 0.00 0.00 0.39 -0.58 0.00 -0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.05 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.59 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.07 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 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 0.00 20 1 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 870.073481584.595361746.80916 X 0.99996 0.00000 0.00893 Y 0.00000 1.00000 0.00001 Z -0.00893 -0.00001 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09955 0.05466 0.04958 Rotational constants (GHZ): 2.07424 1.13893 1.03316 Zero-point vibrational energy 525058.0 (Joules/Mol) 125.49188 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 161.45 234.57 325.33 396.13 475.23 (Kelvin) 504.48 590.13 696.22 824.74 925.41 936.10 1047.31 1070.39 1134.57 1135.54 1196.61 1243.66 1244.24 1348.96 1378.67 1390.97 1441.44 1456.81 1465.62 1481.99 1518.54 1530.82 1570.35 1612.01 1616.34 1659.95 1702.14 1730.14 1747.11 1788.73 1821.09 1839.61 1849.42 1923.90 1933.50 1942.37 1959.20 1960.00 1981.12 2032.85 2055.31 2081.85 2183.79 2211.76 2257.17 2445.36 4248.92 4318.96 4347.29 4378.57 4399.36 4451.45 4457.22 4457.28 4481.29 4485.94 4590.42 4622.11 Zero-point correction= 0.199984 (Hartree/Particle) Thermal correction to Energy= 0.208014 Thermal correction to Enthalpy= 0.208958 Thermal correction to Gibbs Free Energy= 0.167268 Sum of electronic and zero-point Energies= -500.387297 Sum of electronic and thermal Energies= -500.379267 Sum of electronic and thermal Enthalpies= -500.378323 Sum of electronic and thermal Free Energies= -500.420013 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.531 33.699 87.745 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.267 Vibrational 128.753 27.737 17.511 Vibration 1 0.607 1.939 3.230 Vibration 2 0.623 1.888 2.514 Vibration 3 0.650 1.801 1.910 Vibration 4 0.677 1.719 1.563 Vibration 5 0.713 1.615 1.259 Vibration 6 0.728 1.574 1.163 Vibration 7 0.774 1.448 0.926 Vibration 8 0.840 1.286 0.700 Vibration 9 0.929 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.115460D-76 -76.937567 -177.155295 Total V=0 0.111818D+16 15.048511 34.650476 Vib (Bot) 0.281934D-90 -90.549853 -208.498741 Vib (Bot) 1 0.182434D+01 0.261107 0.601220 Vib (Bot) 2 0.123883D+01 0.093011 0.214167 Vib (Bot) 3 0.872530D+00 -0.059219 -0.136358 Vib (Bot) 4 0.700024D+00 -0.154887 -0.356641 Vib (Bot) 5 0.565583D+00 -0.247503 -0.569898 Vib (Bot) 6 0.525975D+00 -0.279035 -0.642501 Vib (Bot) 7 0.431295D+00 -0.365226 -0.840964 Vib (Bot) 8 0.344465D+00 -0.462855 -1.065763 Vib (Bot) 9 0.267635D+00 -0.572457 -1.318130 Vib (V=0) 0.273039D+02 1.436225 3.307030 Vib (V=0) 1 0.239162D+01 0.378692 0.871971 Vib (V=0) 2 0.183593D+01 0.263855 0.607549 Vib (V=0) 3 0.150564D+01 0.177721 0.409217 Vib (V=0) 4 0.136025D+01 0.133619 0.307670 Vib (V=0) 5 0.125491D+01 0.098612 0.227061 Vib (V=0) 6 0.122571D+01 0.088387 0.203518 Vib (V=0) 7 0.116031D+01 0.064576 0.148691 Vib (V=0) 8 0.110717D+01 0.044215 0.101808 Vib (V=0) 9 0.106712D+01 0.028215 0.064966 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.555528D+06 5.744706 13.227675 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001293 -0.000008425 -0.000005780 2 6 -0.000000158 -0.000001530 0.000010822 3 6 -0.000003944 0.000001803 0.000010302 4 6 -0.000000096 0.000006569 0.000000587 5 1 0.000000906 0.000000449 0.000000271 6 1 -0.000002968 0.000001853 0.000001286 7 6 0.000032368 0.000040778 0.000014115 8 1 -0.000002994 -0.000001125 -0.000005021 9 6 0.000038297 -0.000035688 0.000022397 10 1 -0.000007737 -0.000000512 -0.000006263 11 1 0.000006435 0.000001015 -0.000002743 12 1 -0.000003518 -0.000000098 0.000000113 13 8 -0.000033394 -0.000015620 -0.000018037 14 8 -0.000027550 0.000019083 -0.000023070 15 6 0.000014185 -0.000005520 0.000007833 16 1 0.000000455 -0.000000615 -0.000001891 17 1 -0.000003766 -0.000001662 -0.000001732 18 6 -0.000007031 0.000009743 -0.000005402 19 1 -0.000001375 -0.000001380 -0.000000119 20 1 0.000001230 -0.000001779 0.000002054 21 6 -0.000000505 -0.000010603 0.000000426 22 1 0.000000259 0.000002449 0.000000496 23 1 -0.000000390 0.000000816 -0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040778 RMS 0.000012465 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033399 RMS 0.000004625 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 --- 0.00211 0.00460 0.00674 0.01028 0.01349 Eigenvalues --- 0.01949 0.02187 0.02666 0.02735 0.03346 Eigenvalues --- 0.04044 0.04079 0.04169 0.04208 0.04368 Eigenvalues --- 0.04596 0.04872 0.05534 0.06184 0.06264 Eigenvalues --- 0.06807 0.06848 0.07880 0.08026 0.08351 Eigenvalues --- 0.08609 0.08884 0.09680 0.10139 0.10492 Eigenvalues --- 0.10918 0.11118 0.11310 0.11517 0.12558 Eigenvalues --- 0.16798 0.17174 0.20175 0.20529 0.22278 Eigenvalues --- 0.23613 0.24228 0.24840 0.24971 0.25917 Eigenvalues --- 0.26050 0.29348 0.30447 0.30770 0.32132 Eigenvalues --- 0.32859 0.32894 0.33117 0.33240 0.33925 Eigenvalues --- 0.33996 0.34085 0.34329 0.35176 0.36097 Eigenvalues --- 0.36190 0.39077 0.53806 Angle between quadratic step and forces= 71.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011365 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85591 0.00000 0.00000 -0.00003 -0.00003 2.85588 R2 2.52704 -0.00001 0.00000 -0.00001 -0.00001 2.52702 R3 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R4 2.91851 0.00001 0.00000 0.00002 0.00002 2.91853 R5 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R6 2.94188 0.00000 0.00000 0.00003 0.00003 2.94191 R7 2.85589 0.00000 0.00000 -0.00001 -0.00001 2.85588 R8 2.91850 0.00000 0.00000 0.00003 0.00003 2.91853 R9 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R10 2.94188 0.00001 0.00000 0.00003 0.00003 2.94191 R11 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R12 2.07947 0.00000 0.00000 0.00002 0.00002 2.07949 R13 2.94667 0.00002 0.00000 0.00014 0.00014 2.94681 R14 2.69478 -0.00003 0.00000 -0.00014 -0.00014 2.69464 R15 2.07946 0.00001 0.00000 0.00002 0.00002 2.07948 R16 2.69479 -0.00003 0.00000 -0.00015 -0.00015 2.69464 R17 2.66419 0.00001 0.00000 0.00002 0.00002 2.66421 R18 2.66421 0.00000 0.00000 0.00000 0.00000 2.66421 R19 2.06653 0.00000 0.00000 -0.00001 -0.00001 2.06653 R20 2.08979 0.00000 0.00000 -0.00001 -0.00001 2.08978 R21 2.07399 0.00000 0.00000 0.00000 0.00000 2.07399 R22 2.06737 0.00000 0.00000 0.00000 0.00000 2.06737 R23 2.94092 0.00000 0.00000 -0.00003 -0.00003 2.94089 R24 2.06737 0.00000 0.00000 0.00000 0.00000 2.06737 R25 2.07399 0.00000 0.00000 0.00001 0.00001 2.07399 A1 1.99960 0.00000 0.00000 0.00002 0.00002 1.99962 A2 2.11837 0.00000 0.00000 -0.00001 -0.00001 2.11836 A3 2.16508 0.00000 0.00000 -0.00001 -0.00001 2.16508 A4 1.89326 0.00000 0.00000 0.00002 0.00002 1.89328 A5 1.96594 0.00000 0.00000 0.00000 0.00000 1.96593 A6 1.89125 0.00000 0.00000 0.00001 0.00001 1.89126 A7 1.92103 0.00000 0.00000 0.00004 0.00004 1.92106 A8 1.85080 0.00000 0.00000 -0.00001 -0.00001 1.85079 A9 1.93738 0.00000 0.00000 -0.00005 -0.00005 1.93733 A10 1.89321 0.00000 0.00000 0.00007 0.00007 1.89328 A11 1.96591 0.00000 0.00000 0.00003 0.00003 1.96593 A12 1.89129 0.00000 0.00000 -0.00003 -0.00003 1.89126 A13 1.92114 0.00000 0.00000 -0.00008 -0.00008 1.92106 A14 1.85080 0.00000 0.00000 -0.00001 -0.00001 1.85079 A15 1.93731 0.00000 0.00000 0.00002 0.00002 1.93733 A16 1.99962 0.00000 0.00000 -0.00001 -0.00001 1.99962 A17 2.16510 0.00000 0.00000 -0.00002 -0.00002 2.16508 A18 2.11833 0.00000 0.00000 0.00003 0.00003 2.11836 A19 1.92075 0.00000 0.00000 0.00000 0.00000 1.92075 A20 1.91241 0.00000 0.00000 -0.00005 -0.00005 1.91236 A21 1.94547 0.00000 0.00000 0.00004 0.00004 1.94551 A22 1.94401 0.00000 0.00000 -0.00003 -0.00003 1.94397 A23 1.91707 0.00000 0.00000 0.00008 0.00008 1.91715 A24 1.82248 0.00000 0.00000 -0.00004 -0.00004 1.82244 A25 1.91236 0.00000 0.00000 0.00000 0.00000 1.91236 A26 1.92083 0.00000 0.00000 -0.00008 -0.00008 1.92075 A27 1.94547 0.00000 0.00000 0.00004 0.00004 1.94551 A28 1.94401 0.00000 0.00000 -0.00004 -0.00004 1.94397 A29 1.82245 0.00000 0.00000 -0.00001 -0.00001 1.82244 A30 1.91706 0.00000 0.00000 0.00009 0.00009 1.91715 A31 1.85323 0.00001 0.00000 0.00003 0.00003 1.85326 A32 1.85319 0.00001 0.00000 0.00007 0.00007 1.85326 A33 1.87099 -0.00001 0.00000 -0.00004 -0.00004 1.87094 A34 1.90543 0.00000 0.00000 0.00002 0.00002 1.90544 A35 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A36 1.90542 0.00000 0.00000 0.00002 0.00002 1.90544 A37 1.92871 0.00000 0.00000 -0.00002 -0.00002 1.92869 A38 1.92366 0.00000 0.00000 0.00003 0.00003 1.92369 A39 1.91293 0.00000 0.00000 0.00001 0.00001 1.91295 A40 1.90445 0.00000 0.00000 -0.00003 -0.00003 1.90441 A41 1.91062 0.00000 0.00000 -0.00002 -0.00002 1.91060 A42 1.86508 0.00000 0.00000 0.00000 0.00000 1.86508 A43 1.93378 0.00000 0.00000 0.00002 0.00002 1.93380 A44 1.93632 0.00000 0.00000 0.00002 0.00002 1.93634 A45 1.91057 0.00000 0.00000 0.00003 0.00003 1.91060 A46 1.90443 0.00000 0.00000 -0.00001 -0.00001 1.90441 A47 1.91297 0.00000 0.00000 -0.00003 -0.00003 1.91295 A48 1.93631 0.00000 0.00000 0.00003 0.00003 1.93634 A49 1.93379 0.00000 0.00000 0.00000 0.00000 1.93380 A50 1.86510 0.00000 0.00000 -0.00002 -0.00002 1.86508 D1 -0.99903 0.00000 0.00000 -0.00003 -0.00003 -0.99906 D2 -3.12999 0.00000 0.00000 -0.00008 -0.00008 -3.13007 D3 1.00290 0.00000 0.00000 -0.00003 -0.00003 1.00287 D4 2.12574 0.00000 0.00000 0.00001 0.00001 2.12574 D5 -0.00522 0.00000 0.00000 -0.00005 -0.00005 -0.00527 D6 -2.15552 0.00000 0.00000 0.00001 0.00001 -2.15551 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 3.12418 0.00000 0.00000 0.00012 0.00012 3.12429 D9 -3.12424 0.00000 0.00000 -0.00005 -0.00005 -3.12429 D10 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D11 3.09023 0.00000 0.00000 0.00003 0.00003 3.09025 D12 0.94697 0.00000 0.00000 0.00010 0.00010 0.94707 D13 -1.06150 0.00000 0.00000 0.00016 0.00016 -1.06134 D14 -1.03483 0.00000 0.00000 0.00006 0.00006 -1.03477 D15 3.10510 0.00000 0.00000 0.00013 0.00013 3.10523 D16 1.09663 0.00000 0.00000 0.00019 0.00019 1.09682 D17 1.06199 0.00000 0.00000 0.00001 0.00001 1.06200 D18 -1.08127 0.00000 0.00000 0.00009 0.00009 -1.08118 D19 -3.08973 0.00000 0.00000 0.00014 0.00014 -3.08959 D20 -0.94974 0.00000 0.00000 0.00013 0.00013 -0.94960 D21 1.17229 0.00000 0.00000 0.00018 0.00018 1.17247 D22 -3.07406 0.00000 0.00000 0.00013 0.00013 -3.07393 D23 1.07986 0.00000 0.00000 0.00015 0.00015 1.08001 D24 -3.08129 0.00000 0.00000 0.00019 0.00019 -3.08110 D25 -1.04446 0.00000 0.00000 0.00015 0.00015 -1.04432 D26 -3.11718 0.00000 0.00000 0.00016 0.00016 -3.11702 D27 -0.99515 0.00000 0.00000 0.00020 0.00020 -0.99495 D28 1.04168 0.00000 0.00000 0.00016 0.00016 1.04183 D29 0.99909 0.00000 0.00000 -0.00003 -0.00003 0.99906 D30 -2.12559 0.00000 0.00000 -0.00015 -0.00015 -2.12574 D31 3.13013 0.00000 0.00000 -0.00006 -0.00006 3.13007 D32 0.00546 0.00000 0.00000 -0.00019 -0.00019 0.00527 D33 -1.00284 0.00000 0.00000 -0.00003 -0.00003 -1.00287 D34 2.15567 0.00000 0.00000 -0.00016 -0.00016 2.15551 D35 -0.94721 0.00000 0.00000 0.00014 0.00014 -0.94707 D36 -3.09049 0.00000 0.00000 0.00024 0.00024 -3.09025 D37 1.06119 0.00000 0.00000 0.00015 0.00015 1.06134 D38 -3.10534 0.00000 0.00000 0.00011 0.00011 -3.10523 D39 1.03457 0.00000 0.00000 0.00021 0.00021 1.03478 D40 -1.09694 0.00000 0.00000 0.00012 0.00012 -1.09682 D41 1.08105 0.00000 0.00000 0.00012 0.00012 1.08118 D42 -1.06223 0.00000 0.00000 0.00022 0.00022 -1.06200 D43 3.08945 0.00000 0.00000 0.00014 0.00014 3.08959 D44 3.07378 0.00000 0.00000 0.00015 0.00015 3.07393 D45 -1.17261 0.00000 0.00000 0.00014 0.00014 -1.17247 D46 0.94947 0.00000 0.00000 0.00013 0.00013 0.94960 D47 1.04422 0.00000 0.00000 0.00009 0.00009 1.04432 D48 3.08102 0.00000 0.00000 0.00008 0.00008 3.08110 D49 -1.08009 0.00000 0.00000 0.00007 0.00007 -1.08001 D50 -1.04201 0.00000 0.00000 0.00018 0.00018 -1.04183 D51 0.99478 0.00000 0.00000 0.00017 0.00017 0.99495 D52 3.11686 0.00000 0.00000 0.00016 0.00016 3.11702 D53 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D54 2.12963 0.00000 0.00000 -0.00029 -0.00029 2.12934 D55 -2.08552 0.00000 0.00000 -0.00021 -0.00021 -2.08573 D56 -2.12924 0.00000 0.00000 -0.00010 -0.00010 -2.12934 D57 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D58 2.06827 0.00000 0.00000 -0.00015 -0.00015 2.06812 D59 2.08588 0.00000 0.00000 -0.00016 -0.00016 2.08573 D60 -2.06784 0.00000 0.00000 -0.00028 -0.00028 -2.06812 D61 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D62 2.41139 0.00000 0.00000 0.00010 0.00010 2.41149 D63 -1.73821 0.00000 0.00000 0.00018 0.00018 -1.73803 D64 0.34812 0.00000 0.00000 0.00016 0.00016 0.34828 D65 -2.41163 0.00000 0.00000 0.00015 0.00015 -2.41149 D66 -0.34844 0.00000 0.00000 0.00016 0.00016 -0.34828 D67 1.73787 0.00000 0.00000 0.00016 0.00016 1.73803 D68 -0.59069 0.00000 0.00000 -0.00005 -0.00005 -0.59074 D69 -2.65260 0.00000 0.00000 -0.00006 -0.00006 -2.65266 D70 1.51215 0.00000 0.00000 -0.00011 -0.00011 1.51204 D71 0.59083 0.00000 0.00000 -0.00008 -0.00008 0.59074 D72 2.65274 0.00000 0.00000 -0.00008 -0.00008 2.65266 D73 -1.51200 0.00000 0.00000 -0.00004 -0.00004 -1.51204 D74 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D75 -2.10254 0.00000 0.00000 -0.00019 -0.00019 -2.10273 D76 2.11192 0.00000 0.00000 -0.00018 -0.00018 2.11174 D77 -2.11155 0.00000 0.00000 -0.00018 -0.00018 -2.11174 D78 2.06892 0.00000 0.00000 -0.00020 -0.00020 2.06872 D79 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D80 2.10294 0.00000 0.00000 -0.00021 -0.00021 2.10273 D81 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D82 -2.06849 0.00000 0.00000 -0.00023 -0.00023 -2.06872 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-1.290733D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5113 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3372 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5444 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,21) 1.5568 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5113 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5444 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,18) 1.5568 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0862 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1004 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5593 -DE/DX = 0.0 ! ! R14 R(7,13) 1.426 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1004 -DE/DX = 0.0 ! ! R16 R(9,14) 1.426 -DE/DX = 0.0 ! ! R17 R(13,15) 1.4098 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4098 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0936 -DE/DX = 0.0 ! ! R20 R(15,17) 1.1059 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0975 -DE/DX = 0.0 ! ! R22 R(18,20) 1.094 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5563 -DE/DX = 0.0 ! ! R24 R(21,22) 1.094 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5686 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.3736 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0501 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.476 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.6399 -DE/DX = 0.0 ! ! A6 A(1,2,21) 108.3605 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.0668 -DE/DX = 0.0 ! ! A8 A(7,2,21) 106.0432 -DE/DX = 0.0 ! ! A9 A(12,2,21) 111.0035 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.473 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.6381 -DE/DX = 0.0 ! ! A12 A(4,3,18) 108.3631 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.0733 -DE/DX = 0.0 ! ! A14 A(9,3,18) 106.0429 -DE/DX = 0.0 ! ! A15 A(11,3,18) 110.9995 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5701 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0509 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.3713 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.0509 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5729 -DE/DX = 0.0 ! ! A21 A(2,7,13) 111.467 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.3833 -DE/DX = 0.0 ! ! A23 A(8,7,13) 109.84 -DE/DX = 0.0 ! ! A24 A(9,7,13) 104.4205 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5701 -DE/DX = 0.0 ! ! A26 A(3,9,10) 110.0554 -DE/DX = 0.0 ! ! A27 A(3,9,14) 111.467 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.3836 -DE/DX = 0.0 ! ! A29 A(7,9,14) 104.4187 -DE/DX = 0.0 ! ! A30 A(10,9,14) 109.8396 -DE/DX = 0.0 ! ! A31 A(7,13,15) 106.1821 -DE/DX = 0.0 ! ! A32 A(9,14,15) 106.1801 -DE/DX = 0.0 ! ! A33 A(13,15,14) 107.1997 -DE/DX = 0.0 ! ! A34 A(13,15,16) 109.1728 -DE/DX = 0.0 ! ! A35 A(13,15,17) 110.5058 -DE/DX = 0.0 ! ! A36 A(14,15,16) 109.1724 -DE/DX = 0.0 ! ! A37 A(14,15,17) 110.5067 -DE/DX = 0.0 ! ! A38 A(16,15,17) 110.2177 -DE/DX = 0.0 ! ! A39 A(3,18,19) 109.6029 -DE/DX = 0.0 ! ! A40 A(3,18,20) 109.1168 -DE/DX = 0.0 ! ! A41 A(3,18,21) 109.4707 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.8612 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.7972 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9427 -DE/DX = 0.0 ! ! A45 A(2,21,18) 109.4675 -DE/DX = 0.0 ! ! A46 A(2,21,22) 109.1157 -DE/DX = 0.0 ! ! A47 A(2,21,23) 109.6054 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.9424 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.7983 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.8623 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.2404 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.3354 -DE/DX = 0.0 ! ! D3 D(4,1,2,21) 57.4618 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.7958 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -0.2992 -DE/DX = 0.0 ! ! D6 D(5,1,2,21) -123.502 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.0023 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.0058 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0045 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.0569 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2574 -DE/DX = 0.0 ! ! D13 D(1,2,7,13) -60.8193 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.2913 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.9091 -DE/DX = 0.0 ! ! D16 D(12,2,7,13) 62.8325 -DE/DX = 0.0 ! ! D17 D(21,2,7,8) 60.8475 -DE/DX = 0.0 ! ! D18 D(21,2,7,9) -61.952 -DE/DX = 0.0 ! ! D19 D(21,2,7,13) -177.0287 -DE/DX = 0.0 ! ! D20 D(1,2,21,18) -54.416 -DE/DX = 0.0 ! ! D21 D(1,2,21,22) 67.1674 -DE/DX = 0.0 ! ! D22 D(1,2,21,23) -176.1309 -DE/DX = 0.0 ! ! D23 D(7,2,21,18) 61.8715 -DE/DX = 0.0 ! ! D24 D(7,2,21,22) -176.5451 -DE/DX = 0.0 ! ! D25 D(7,2,21,23) -59.8434 -DE/DX = 0.0 ! ! D26 D(12,2,21,18) -178.6015 -DE/DX = 0.0 ! ! D27 D(12,2,21,22) -57.0181 -DE/DX = 0.0 ! ! D28 D(12,2,21,23) 59.6836 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.2435 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.7873 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.3434 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 0.3126 -DE/DX = 0.0 ! ! D33 D(18,3,4,1) -57.4583 -DE/DX = 0.0 ! ! D34 D(18,3,4,6) 123.5109 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.271 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.072 -DE/DX = 0.0 ! ! D37 D(4,3,9,14) 60.8017 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.9227 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.2764 -DE/DX = 0.0 ! ! D40 D(11,3,9,14) -62.85 -DE/DX = 0.0 ! ! D41 D(18,3,9,7) 61.9399 -DE/DX = 0.0 ! ! D42 D(18,3,9,10) -60.861 -DE/DX = 0.0 ! ! D43 D(18,3,9,14) 177.0126 -DE/DX = 0.0 ! ! D44 D(4,3,18,19) 176.1147 -DE/DX = 0.0 ! ! D45 D(4,3,18,20) -67.1857 -DE/DX = 0.0 ! ! D46 D(4,3,18,21) 54.4007 -DE/DX = 0.0 ! ! D47 D(9,3,18,19) 59.8296 -DE/DX = 0.0 ! ! D48 D(9,3,18,20) 176.5292 -DE/DX = 0.0 ! ! D49 D(9,3,18,21) -61.8844 -DE/DX = 0.0 ! ! D50 D(11,3,18,19) -59.7029 -DE/DX = 0.0 ! ! D51 D(11,3,18,20) 56.9967 -DE/DX = 0.0 ! ! D52 D(11,3,18,21) 178.5831 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0092 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 122.0186 -DE/DX = 0.0 ! ! D55 D(2,7,9,14) -119.4914 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.9963 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0131 -DE/DX = 0.0 ! ! D58 D(8,7,9,14) 118.5031 -DE/DX = 0.0 ! ! D59 D(13,7,9,3) 119.5123 -DE/DX = 0.0 ! ! D60 D(13,7,9,10) -118.4783 -DE/DX = 0.0 ! ! D61 D(13,7,9,14) 0.0116 -DE/DX = 0.0 ! ! D62 D(2,7,13,15) 138.1623 -DE/DX = 0.0 ! ! D63 D(8,7,13,15) -99.5923 -DE/DX = 0.0 ! ! D64 D(9,7,13,15) 19.9456 -DE/DX = 0.0 ! ! D65 D(3,9,14,15) -138.1764 -DE/DX = 0.0 ! ! D66 D(7,9,14,15) -19.9642 -DE/DX = 0.0 ! ! D67 D(10,9,14,15) 99.5728 -DE/DX = 0.0 ! ! D68 D(7,13,15,14) -33.844 -DE/DX = 0.0 ! ! D69 D(7,13,15,16) -151.9825 -DE/DX = 0.0 ! ! D70 D(7,13,15,17) 86.6399 -DE/DX = 0.0 ! ! D71 D(9,14,15,13) 33.8519 -DE/DX = 0.0 ! ! D72 D(9,14,15,16) 151.9907 -DE/DX = 0.0 ! ! D73 D(9,14,15,17) -86.6314 -DE/DX = 0.0 ! ! D74 D(3,18,21,2) 0.0097 -DE/DX = 0.0 ! ! D75 D(3,18,21,22) -120.4667 -DE/DX = 0.0 ! ! D76 D(3,18,21,23) 121.0042 -DE/DX = 0.0 ! ! D77 D(19,18,21,2) -120.9831 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 118.5406 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) 0.0114 -DE/DX = 0.0 ! ! D80 D(20,18,21,2) 120.4896 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 0.0133 -DE/DX = 0.0 ! ! 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- AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 10 minutes 23.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 13:17:47 2018.