Entering Link 1 = C:\G09W\l1.exe PID= 8732. 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 27-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc1 15_exoofb3.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=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; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.57895 -0.72755 0. C -0.35056 -0.0968 0.62999 C -0.35095 -2.70153 0.62836 C -1.5791 -2.06959 -0.00085 H -2.35913 -0.08985 -0.38349 H -2.35949 -2.70657 -0.38519 C -0.25124 -0.62802 2.08346 H 0.66744 -0.23365 2.55363 H -1.0979 -0.24109 2.67625 C -0.25141 -2.17215 2.08254 H 0.66729 -2.5673 2.55201 H -1.09807 -2.55965 2.67492 H -0.37678 -3.80831 0.61668 H -0.37595 1.01 0.61978 C 0.85978 -2.17759 -0.19236 H 0.89812 -2.62946 -1.20202 C 0.85989 -0.62009 -0.19168 H 0.89754 -0.16732 -1.20095 O 2.11737 -2.55695 0.40709 O 2.11783 -0.24145 0.4072 C 2.73672 -1.39933 0.99526 H 3.7918 -1.39946 0.68625 H 2.56059 -1.39944 2.08014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 estimate D2E/DX2 ! ! R2 R(1,4) 1.342 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5507 estimate D2E/DX2 ! ! R5 R(2,14) 1.1071 estimate D2E/DX2 ! ! R6 R(2,17) 1.5538 estimate D2E/DX2 ! ! R7 R(3,4) 1.5178 estimate D2E/DX2 ! ! R8 R(3,10) 1.5507 estimate D2E/DX2 ! ! R9 R(3,13) 1.1071 estimate D2E/DX2 ! ! R10 R(3,15) 1.5537 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1048 estimate D2E/DX2 ! ! R13 R(7,9) 1.1036 estimate D2E/DX2 ! ! R14 R(7,10) 1.5441 estimate D2E/DX2 ! ! R15 R(10,11) 1.1048 estimate D2E/DX2 ! ! R16 R(10,12) 1.1036 estimate D2E/DX2 ! ! R17 R(15,16) 1.1068 estimate D2E/DX2 ! ! R18 R(15,17) 1.5575 estimate D2E/DX2 ! ! R19 R(15,19) 1.4439 estimate D2E/DX2 ! ! R20 R(17,18) 1.1068 estimate D2E/DX2 ! ! R21 R(17,20) 1.4438 estimate D2E/DX2 ! ! R22 R(19,21) 1.4386 estimate D2E/DX2 ! ! R23 R(20,21) 1.4386 estimate D2E/DX2 ! ! R24 R(21,22) 1.0994 estimate D2E/DX2 ! ! R25 R(21,23) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5781 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1757 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.2397 estimate D2E/DX2 ! ! A4 A(1,2,7) 107.3688 estimate D2E/DX2 ! ! A5 A(1,2,14) 113.1449 estimate D2E/DX2 ! ! A6 A(1,2,17) 105.7261 estimate D2E/DX2 ! ! A7 A(7,2,14) 110.6453 estimate D2E/DX2 ! ! A8 A(7,2,17) 109.2932 estimate D2E/DX2 ! ! A9 A(14,2,17) 110.4676 estimate D2E/DX2 ! ! A10 A(4,3,10) 107.3711 estimate D2E/DX2 ! ! A11 A(4,3,13) 113.1401 estimate D2E/DX2 ! ! A12 A(4,3,15) 105.7337 estimate D2E/DX2 ! ! A13 A(10,3,13) 110.6494 estimate D2E/DX2 ! ! A14 A(10,3,15) 109.2812 estimate D2E/DX2 ! ! A15 A(13,3,15) 110.47 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5828 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.2355 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1752 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.2607 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.5251 estimate D2E/DX2 ! ! A21 A(2,7,10) 109.9989 estimate D2E/DX2 ! ! A22 A(8,7,9) 106.5109 estimate D2E/DX2 ! ! A23 A(8,7,10) 110.935 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.5387 estimate D2E/DX2 ! ! A25 A(3,10,7) 109.9952 estimate D2E/DX2 ! ! A26 A(3,10,11) 109.2546 estimate D2E/DX2 ! ! A27 A(3,10,12) 109.5268 estimate D2E/DX2 ! ! A28 A(7,10,11) 110.9358 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.5414 estimate D2E/DX2 ! ! A30 A(11,10,12) 106.5158 estimate D2E/DX2 ! ! A31 A(3,15,16) 111.7883 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.6969 estimate D2E/DX2 ! ! A33 A(3,15,19) 111.7655 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.1205 estimate D2E/DX2 ! ! A35 A(16,15,19) 103.9624 estimate D2E/DX2 ! ! A36 A(17,15,19) 105.2184 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.6924 estimate D2E/DX2 ! ! A38 A(2,17,18) 111.7743 estimate D2E/DX2 ! ! A39 A(2,17,20) 111.7828 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.1216 estimate D2E/DX2 ! ! A41 A(15,17,20) 105.2186 estimate D2E/DX2 ! ! A42 A(18,17,20) 103.9648 estimate D2E/DX2 ! ! A43 A(15,19,21) 109.4683 estimate D2E/DX2 ! ! A44 A(17,20,21) 109.47 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.177 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.3466 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.5415 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3411 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.5507 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5454 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -57.5158 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -179.8914 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 59.0818 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.6154 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -0.7601 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -121.7869 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0025 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.0607 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.0571 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0012 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 176.7214 estimate D2E/DX2 ! ! D12 D(1,2,7,9) -66.9622 estimate D2E/DX2 ! ! D13 D(1,2,7,10) 54.719 estimate D2E/DX2 ! ! D14 D(14,2,7,8) -59.3644 estimate D2E/DX2 ! ! D15 D(14,2,7,9) 56.9519 estimate D2E/DX2 ! ! D16 D(14,2,7,10) 178.6332 estimate D2E/DX2 ! ! D17 D(17,2,7,8) 62.4928 estimate D2E/DX2 ! ! D18 D(17,2,7,9) 178.8092 estimate D2E/DX2 ! ! D19 D(17,2,7,10) -59.5096 estimate D2E/DX2 ! ! D20 D(1,2,17,15) -55.9722 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 71.6442 estimate D2E/DX2 ! ! D22 D(1,2,17,20) -172.2851 estimate D2E/DX2 ! ! D23 D(7,2,17,15) 59.3148 estimate D2E/DX2 ! ! D24 D(7,2,17,18) -173.0687 estimate D2E/DX2 ! ! D25 D(7,2,17,20) -56.9981 estimate D2E/DX2 ! ! D26 D(14,2,17,15) -178.7209 estimate D2E/DX2 ! ! D27 D(14,2,17,18) -51.1045 estimate D2E/DX2 ! ! D28 D(14,2,17,20) 64.9662 estimate D2E/DX2 ! ! D29 D(10,3,4,1) 57.5109 estimate D2E/DX2 ! ! D30 D(10,3,4,6) -121.6191 estimate D2E/DX2 ! ! D31 D(13,3,4,1) 179.8902 estimate D2E/DX2 ! ! D32 D(13,3,4,6) 0.7601 estimate D2E/DX2 ! ! D33 D(15,3,4,1) -59.0779 estimate D2E/DX2 ! ! D34 D(15,3,4,6) 121.7921 estimate D2E/DX2 ! ! D35 D(4,3,10,7) -54.7111 estimate D2E/DX2 ! ! D36 D(4,3,10,11) -176.7082 estimate D2E/DX2 ! ! D37 D(4,3,10,12) 66.9722 estimate D2E/DX2 ! ! D38 D(13,3,10,7) -178.6233 estimate D2E/DX2 ! ! D39 D(13,3,10,11) 59.3796 estimate D2E/DX2 ! ! D40 D(13,3,10,12) -56.9401 estimate D2E/DX2 ! ! D41 D(15,3,10,7) 59.5217 estimate D2E/DX2 ! ! D42 D(15,3,10,11) -62.4754 estimate D2E/DX2 ! ! D43 D(15,3,10,12) -178.7951 estimate D2E/DX2 ! ! D44 D(4,3,15,16) -71.6884 estimate D2E/DX2 ! ! D45 D(4,3,15,17) 55.9409 estimate D2E/DX2 ! ! D46 D(4,3,15,19) 172.2461 estimate D2E/DX2 ! ! D47 D(10,3,15,16) 173.0237 estimate D2E/DX2 ! ! D48 D(10,3,15,17) -59.347 estimate D2E/DX2 ! ! D49 D(10,3,15,19) 56.9581 estimate D2E/DX2 ! ! D50 D(13,3,15,16) 51.0606 estimate D2E/DX2 ! ! D51 D(13,3,15,17) 178.6899 estimate D2E/DX2 ! ! D52 D(13,3,15,19) -65.005 estimate D2E/DX2 ! ! D53 D(2,7,10,3) -0.0041 estimate D2E/DX2 ! ! D54 D(2,7,10,11) 120.989 estimate D2E/DX2 ! ! D55 D(2,7,10,12) -121.0808 estimate D2E/DX2 ! ! D56 D(8,7,10,3) -121.0068 estimate D2E/DX2 ! ! D57 D(8,7,10,11) -0.0137 estimate D2E/DX2 ! ! D58 D(8,7,10,12) 117.9165 estimate D2E/DX2 ! ! D59 D(9,7,10,3) 121.0712 estimate D2E/DX2 ! ! D60 D(9,7,10,11) -117.9357 estimate D2E/DX2 ! ! D61 D(9,7,10,12) -0.0055 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 0.0206 estimate D2E/DX2 ! ! D63 D(3,15,17,18) -126.2748 estimate D2E/DX2 ! ! D64 D(3,15,17,20) 120.407 estimate D2E/DX2 ! ! D65 D(16,15,17,2) 126.3376 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0423 estimate D2E/DX2 ! ! D67 D(16,15,17,20) -113.2759 estimate D2E/DX2 ! ! D68 D(19,15,17,2) -120.3476 estimate D2E/DX2 ! ! D69 D(19,15,17,18) 113.357 estimate D2E/DX2 ! ! D70 D(19,15,17,20) 0.0389 estimate D2E/DX2 ! ! D71 D(3,15,19,21) -107.7734 estimate D2E/DX2 ! ! D72 D(16,15,19,21) 131.4888 estimate D2E/DX2 ! ! D73 D(17,15,19,21) 11.221 estimate D2E/DX2 ! ! D74 D(2,17,20,21) 107.7124 estimate D2E/DX2 ! ! D75 D(15,17,20,21) -11.2859 estimate D2E/DX2 ! ! D76 D(18,17,20,21) -131.5559 estimate D2E/DX2 ! ! D77 D(15,19,21,20) -18.4822 estimate D2E/DX2 ! ! D78 D(15,19,21,22) -133.5313 estimate D2E/DX2 ! ! D79 D(15,19,21,23) 100.2938 estimate D2E/DX2 ! ! D80 D(17,20,21,19) 18.5098 estimate D2E/DX2 ! ! D81 D(17,20,21,22) 133.5625 estimate D2E/DX2 ! ! D82 D(17,20,21,23) -100.2603 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 -1.578947 -0.727554 0.000000 2 6 0 -0.350555 -0.096796 0.629992 3 6 0 -0.350953 -2.701530 0.628363 4 6 0 -1.579104 -2.069585 -0.000849 5 1 0 -2.359132 -0.089853 -0.383492 6 1 0 -2.359489 -2.706568 -0.385192 7 6 0 -0.251235 -0.628018 2.083463 8 1 0 0.667439 -0.233654 2.553628 9 1 0 -1.097897 -0.241090 2.676253 10 6 0 -0.251406 -2.172154 2.082536 11 1 0 0.667288 -2.567300 2.552005 12 1 0 -1.098070 -2.559648 2.674924 13 1 0 -0.376778 -3.808314 0.616684 14 1 0 -0.375947 1.010004 0.619779 15 6 0 0.859785 -2.177585 -0.192364 16 1 0 0.898119 -2.629458 -1.202020 17 6 0 0.859892 -0.620089 -0.191681 18 1 0 0.897543 -0.167321 -1.200953 19 8 0 2.117372 -2.556952 0.407086 20 8 0 2.117833 -0.241448 0.407198 21 6 0 2.736719 -1.399328 0.995262 22 1 0 3.791804 -1.399455 0.686254 23 1 0 2.560592 -1.399443 2.080136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517792 0.000000 3 C 2.408192 2.604735 0.000000 4 C 1.342031 2.408151 1.517767 0.000000 5 H 1.078155 2.249795 3.446373 2.161989 0.000000 6 H 2.161970 3.446349 2.249786 1.078178 2.616716 7 C 2.472558 1.550690 2.535096 2.861068 3.289182 8 H 3.436743 2.180692 3.291531 3.865611 4.219892 9 H 2.762315 2.183237 3.287179 3.277473 3.312948 10 C 2.861152 2.535118 1.550731 2.472609 3.854839 11 H 3.865613 3.291433 2.180649 3.436722 4.890205 12 H 3.277656 3.287273 2.183283 2.762484 4.128447 13 H 3.364014 3.711634 1.107147 2.202297 4.330939 14 H 2.202372 1.107138 3.711628 3.364021 2.479770 15 C 2.843766 2.543791 1.553705 2.448780 3.841430 16 H 3.346333 3.365982 2.217133 2.809431 4.210613 17 C 2.448719 1.553758 2.543819 2.843617 3.268036 18 H 2.808763 2.216998 3.365614 3.345540 3.358597 19 O 4.144296 3.491807 2.482437 3.750716 5.172106 20 O 3.750772 2.482640 3.492252 4.144385 4.548779 21 C 4.479598 3.370649 3.371063 4.479711 5.439061 22 H 5.455947 4.342721 4.342947 5.455991 6.379140 23 H 4.681259 3.503510 3.504307 4.681525 5.655809 6 7 8 9 10 6 H 0.000000 7 C 3.854784 0.000000 8 H 4.890221 1.104781 0.000000 9 H 4.128273 1.103608 1.769605 0.000000 10 C 3.289269 1.544136 2.196357 2.190446 0.000000 11 H 4.219941 2.196368 2.333647 2.922767 1.104781 12 H 3.313167 2.190468 2.922667 2.318558 1.103592 13 H 2.479666 3.504495 4.197658 4.181737 2.200332 14 H 4.330971 2.200236 2.524898 2.513072 3.504468 15 C 3.268139 2.968992 3.369916 3.976367 2.531787 16 H 3.359340 4.015118 4.460715 4.972865 3.509821 17 C 3.841257 2.531985 2.779045 3.493082 2.969167 18 H 4.209691 3.509889 3.762210 4.361187 4.015064 19 O 4.548887 3.484440 3.479607 4.566212 2.926826 20 O 5.172148 2.927761 2.590534 3.935674 3.485352 21 C 5.439289 3.272151 2.840637 4.344137 3.272356 22 H 6.379259 4.346662 3.822020 5.404728 4.346748 23 H 5.656290 2.915730 2.273167 3.883514 2.916234 11 12 13 14 15 11 H 0.000000 12 H 1.769649 0.000000 13 H 2.525006 2.513122 0.000000 14 H 4.197492 4.181806 4.818319 0.000000 15 C 2.778578 3.492923 2.200664 3.513877 0.000000 16 H 3.761629 4.361231 2.514508 4.264725 1.106826 17 C 3.369947 3.976547 3.513913 2.200675 1.557496 18 H 4.460674 4.972738 4.264332 2.514545 2.249409 19 O 2.589117 3.934738 2.798325 4.357184 1.443878 20 O 3.480498 4.567129 4.357695 2.798260 2.385537 21 C 2.840801 4.344331 3.954794 3.954056 2.353512 22 H 3.821974 5.404787 4.815030 4.814567 3.158194 23 H 2.274016 3.884026 4.070933 4.069562 2.943213 16 17 18 19 20 16 H 0.000000 17 C 2.249402 0.000000 18 H 2.462137 1.106818 0.000000 19 O 2.020163 2.385627 3.127956 0.000000 20 O 3.127279 1.443759 2.020087 2.315504 0.000000 21 C 3.117967 2.353407 3.118296 1.438623 1.438584 22 H 3.667683 3.158210 3.668304 2.054618 2.054515 23 H 3.879343 2.942945 3.879356 2.082154 2.082237 21 22 23 21 C 0.000000 22 H 1.099405 0.000000 23 H 1.099078 1.859782 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 -2.021170 0.671655 -0.658666 2 6 0 -0.792778 1.302413 -0.028674 3 6 0 -0.793176 -1.302321 -0.030303 4 6 0 -2.021327 -0.670376 -0.659515 5 1 0 -2.801355 1.309356 -1.042158 6 1 0 -2.801712 -1.307359 -1.043858 7 6 0 -0.693458 0.771191 1.424797 8 1 0 0.225216 1.165555 1.894962 9 1 0 -1.540120 1.158119 2.017587 10 6 0 -0.693629 -0.772945 1.423870 11 1 0 0.225065 -1.168091 1.893339 12 1 0 -1.540293 -1.160439 2.016258 13 1 0 -0.819001 -2.409105 -0.041982 14 1 0 -0.818170 2.409213 -0.038887 15 6 0 0.417562 -0.778376 -0.851030 16 1 0 0.455896 -1.230249 -1.860686 17 6 0 0.417669 0.779120 -0.850347 18 1 0 0.455320 1.231888 -1.859619 19 8 0 1.675149 -1.157743 -0.251580 20 8 0 1.675610 1.157761 -0.251468 21 6 0 2.294496 -0.000119 0.336596 22 1 0 3.349581 -0.000246 0.027588 23 1 0 2.118369 -0.000234 1.421470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948066 1.1848952 1.0821987 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1376165566 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= 225 RedAO= T EigKep= 6.75D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329172976. 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) = -500.596899864 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14810 -19.14808 -10.27809 -10.24111 -10.24093 Alpha occ. eigenvalues -- -10.19426 -10.19423 -10.18580 -10.18497 -10.18431 Alpha occ. eigenvalues -- -10.18411 -1.06672 -0.98031 -0.86185 -0.74924 Alpha occ. eigenvalues -- -0.74824 -0.74047 -0.63794 -0.61409 -0.59063 Alpha occ. eigenvalues -- -0.58646 -0.52455 -0.50751 -0.49448 -0.47906 Alpha occ. eigenvalues -- -0.44769 -0.43033 -0.42868 -0.40621 -0.40312 Alpha occ. eigenvalues -- -0.39674 -0.38462 -0.37273 -0.35284 -0.32930 Alpha occ. eigenvalues -- -0.32185 -0.30230 -0.30171 -0.26101 -0.25994 Alpha occ. eigenvalues -- -0.23722 Alpha virt. eigenvalues -- 0.01085 0.07710 0.09575 0.10946 0.12200 Alpha virt. eigenvalues -- 0.13028 0.13802 0.14125 0.15484 0.17044 Alpha virt. eigenvalues -- 0.17074 0.17126 0.19742 0.20067 0.20947 Alpha virt. eigenvalues -- 0.21190 0.22392 0.22541 0.24066 0.24326 Alpha virt. eigenvalues -- 0.25185 0.27806 0.31283 0.34288 0.39380 Alpha virt. eigenvalues -- 0.41999 0.48163 0.49688 0.50898 0.52763 Alpha virt. eigenvalues -- 0.54663 0.55013 0.56060 0.59178 0.59552 Alpha virt. eigenvalues -- 0.59912 0.61857 0.63613 0.63780 0.65572 Alpha virt. eigenvalues -- 0.67063 0.67487 0.70403 0.70736 0.76117 Alpha virt. eigenvalues -- 0.78271 0.79387 0.79582 0.81252 0.81332 Alpha virt. eigenvalues -- 0.82135 0.83042 0.83465 0.84296 0.84308 Alpha virt. eigenvalues -- 0.86543 0.87993 0.89721 0.90149 0.91595 Alpha virt. eigenvalues -- 0.91614 0.92425 0.94616 1.01752 1.02609 Alpha virt. eigenvalues -- 1.06577 1.08099 1.09370 1.13784 1.14247 Alpha virt. eigenvalues -- 1.18341 1.21388 1.23774 1.28724 1.29200 Alpha virt. eigenvalues -- 1.34982 1.37419 1.42506 1.43358 1.50370 Alpha virt. eigenvalues -- 1.52187 1.53341 1.57028 1.57612 1.62481 Alpha virt. eigenvalues -- 1.65387 1.67198 1.69502 1.70842 1.71055 Alpha virt. eigenvalues -- 1.73467 1.76516 1.78887 1.79512 1.83965 Alpha virt. eigenvalues -- 1.86559 1.87920 1.89247 1.92587 1.93331 Alpha virt. eigenvalues -- 1.94246 1.94523 1.95827 1.96953 1.98121 Alpha virt. eigenvalues -- 1.99839 2.00052 2.00813 2.02942 2.03234 Alpha virt. eigenvalues -- 2.08131 2.10418 2.11599 2.13057 2.14242 Alpha virt. eigenvalues -- 2.20456 2.23179 2.24790 2.27915 2.29232 Alpha virt. eigenvalues -- 2.29348 2.32080 2.34879 2.35463 2.38416 Alpha virt. eigenvalues -- 2.39877 2.40447 2.44505 2.44804 2.47014 Alpha virt. eigenvalues -- 2.48809 2.49148 2.52359 2.53777 2.55732 Alpha virt. eigenvalues -- 2.56494 2.59025 2.59590 2.59980 2.62575 Alpha virt. eigenvalues -- 2.63337 2.68505 2.69447 2.70593 2.74629 Alpha virt. eigenvalues -- 2.75156 2.76286 2.76474 2.80731 2.81800 Alpha virt. eigenvalues -- 2.82037 2.83742 2.86510 2.89674 2.90845 Alpha virt. eigenvalues -- 2.93283 2.95677 2.98662 3.01111 3.14199 Alpha virt. eigenvalues -- 3.18057 3.24325 3.27483 3.29036 3.32911 Alpha virt. eigenvalues -- 3.33527 3.38926 3.39167 3.41033 3.43673 Alpha virt. eigenvalues -- 3.43825 3.54861 3.70305 4.04487 4.26778 Alpha virt. eigenvalues -- 4.31620 4.39929 4.41483 4.58550 4.64814 Alpha virt. eigenvalues -- 4.69139 4.75873 4.84935 5.19686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938224 0.342162 -0.052246 0.645196 0.378325 -0.045998 2 C 0.342162 5.036241 0.007289 -0.052234 -0.042803 0.005205 3 C -0.052246 0.007289 5.036104 0.342241 0.005204 -0.042804 4 C 0.645196 -0.052234 0.342241 4.938157 -0.045993 0.378321 5 H 0.378325 -0.042803 0.005204 -0.045993 0.626028 -0.006456 6 H -0.045998 0.005205 -0.042804 0.378321 -0.006456 0.626037 7 C -0.029916 0.345070 -0.041362 -0.033149 0.003432 -0.000116 8 H 0.005056 -0.032573 0.001434 0.001027 -0.000217 0.000022 9 H -0.004946 -0.029698 0.001706 0.001954 0.000615 -0.000009 10 C -0.033143 -0.041358 0.345084 -0.029925 -0.000116 0.003431 11 H 0.001027 0.001432 -0.032571 0.005055 0.000022 -0.000216 12 H 0.001953 0.001706 -0.029704 -0.004937 -0.000009 0.000614 13 H 0.006772 -0.000152 0.379564 -0.033448 -0.000119 -0.006903 14 H -0.033438 0.379562 -0.000152 0.006772 -0.006903 -0.000119 15 C -0.016908 -0.047980 0.340955 -0.037080 0.000020 0.002387 16 H 0.001233 0.003023 -0.056365 0.001532 0.000008 0.000294 17 C -0.037079 0.340959 -0.047976 -0.016908 0.002384 0.000021 18 H 0.001538 -0.056395 0.003019 0.001231 0.000295 0.000007 19 O 0.000874 -0.000989 -0.046144 0.002629 0.000004 -0.000062 20 O 0.002629 -0.046132 -0.000976 0.000874 -0.000062 0.000004 21 C -0.000113 0.000544 0.000558 -0.000113 0.000000 0.000000 22 H 0.000015 -0.000377 -0.000377 0.000015 0.000000 0.000000 23 H -0.000118 0.002541 0.002537 -0.000117 0.000001 0.000001 7 8 9 10 11 12 1 C -0.029916 0.005056 -0.004946 -0.033143 0.001027 0.001953 2 C 0.345070 -0.032573 -0.029698 -0.041358 0.001432 0.001706 3 C -0.041362 0.001434 0.001706 0.345084 -0.032571 -0.029704 4 C -0.033149 0.001027 0.001954 -0.029925 0.005055 -0.004937 5 H 0.003432 -0.000217 0.000615 -0.000116 0.000022 -0.000009 6 H -0.000116 0.000022 -0.000009 0.003431 -0.000216 0.000614 7 C 4.981685 0.369595 0.376498 0.358553 -0.034029 -0.031398 8 H 0.369595 0.628928 -0.036049 -0.034040 -0.012367 0.004567 9 H 0.376498 -0.036049 0.630028 -0.031399 0.004568 -0.012921 10 C 0.358553 -0.034040 -0.031399 4.981700 0.369595 0.376492 11 H -0.034029 -0.012367 0.004568 0.369595 0.628839 -0.036040 12 H -0.031398 0.004567 -0.012921 0.376492 -0.036040 0.630029 13 H 0.005203 -0.000142 -0.000154 -0.039429 -0.001521 -0.002870 14 H -0.039440 -0.001523 -0.002870 0.005203 -0.000142 -0.000154 15 C -0.023825 0.002818 0.000225 -0.025696 -0.010736 0.004305 16 H 0.000077 -0.000033 0.000009 0.005424 0.000264 -0.000144 17 C -0.025680 -0.010721 0.004304 -0.023821 0.002819 0.000226 18 H 0.005426 0.000263 -0.000144 0.000078 -0.000033 0.000009 19 O 0.001003 -0.000410 -0.000017 -0.002871 0.010501 0.000179 20 O -0.002845 0.010468 0.000177 0.000997 -0.000408 -0.000016 21 C 0.000706 -0.001259 0.000012 0.000701 -0.001261 0.000012 22 H 0.000125 0.000143 -0.000002 0.000125 0.000143 -0.000002 23 H -0.001138 -0.000585 0.000003 -0.001133 -0.000585 0.000002 13 14 15 16 17 18 1 C 0.006772 -0.033438 -0.016908 0.001233 -0.037079 0.001538 2 C -0.000152 0.379562 -0.047980 0.003023 0.340959 -0.056395 3 C 0.379564 -0.000152 0.340955 -0.056365 -0.047976 0.003019 4 C -0.033448 0.006772 -0.037080 0.001532 -0.016908 0.001231 5 H -0.000119 -0.006903 0.000020 0.000008 0.002384 0.000295 6 H -0.006903 -0.000119 0.002387 0.000294 0.000021 0.000007 7 C 0.005203 -0.039440 -0.023825 0.000077 -0.025680 0.005426 8 H -0.000142 -0.001523 0.002818 -0.000033 -0.010721 0.000263 9 H -0.000154 -0.002870 0.000225 0.000009 0.004304 -0.000144 10 C -0.039429 0.005203 -0.025696 0.005424 -0.023821 0.000078 11 H -0.001521 -0.000142 -0.010736 0.000264 0.002819 -0.000033 12 H -0.002870 -0.000154 0.004305 -0.000144 0.000226 0.000009 13 H 0.641742 0.000000 -0.035455 -0.005452 0.005247 -0.000135 14 H 0.000000 0.641743 0.005248 -0.000135 -0.035460 -0.005449 15 C -0.035455 0.005248 4.857349 0.384693 0.323938 -0.034179 16 H -0.005452 -0.000135 0.384693 0.640121 -0.034187 -0.006159 17 C 0.005247 -0.035460 0.323938 -0.034187 4.857190 0.384702 18 H -0.000135 -0.005449 -0.034179 -0.006159 0.384702 0.640122 19 O 0.000815 -0.000071 0.212093 -0.043703 -0.030100 0.002524 20 O -0.000071 0.000816 -0.030123 0.002522 0.212134 -0.043702 21 C -0.000341 -0.000342 -0.051704 0.005595 -0.051692 0.005600 22 H -0.000001 -0.000002 0.002608 0.000185 0.002616 0.000184 23 H 0.000084 0.000084 0.002283 -0.000566 0.002267 -0.000566 19 20 21 22 23 1 C 0.000874 0.002629 -0.000113 0.000015 -0.000118 2 C -0.000989 -0.046132 0.000544 -0.000377 0.002541 3 C -0.046144 -0.000976 0.000558 -0.000377 0.002537 4 C 0.002629 0.000874 -0.000113 0.000015 -0.000117 5 H 0.000004 -0.000062 0.000000 0.000000 0.000001 6 H -0.000062 0.000004 0.000000 0.000000 0.000001 7 C 0.001003 -0.002845 0.000706 0.000125 -0.001138 8 H -0.000410 0.010468 -0.001259 0.000143 -0.000585 9 H -0.000017 0.000177 0.000012 -0.000002 0.000003 10 C -0.002871 0.000997 0.000701 0.000125 -0.001133 11 H 0.010501 -0.000408 -0.001261 0.000143 -0.000585 12 H 0.000179 -0.000016 0.000012 -0.000002 0.000002 13 H 0.000815 -0.000071 -0.000341 -0.000001 0.000084 14 H -0.000071 0.000816 -0.000342 -0.000002 0.000084 15 C 0.212093 -0.030123 -0.051704 0.002608 0.002283 16 H -0.043703 0.002522 0.005595 0.000185 -0.000566 17 C -0.030100 0.212134 -0.051692 0.002616 0.002267 18 H 0.002524 -0.043702 0.005600 0.000184 -0.000566 19 O 8.306262 -0.046113 0.253856 -0.034064 -0.052564 20 O -0.046113 8.306127 0.253897 -0.034073 -0.052541 21 C 0.253856 0.253897 4.539208 0.381528 0.358667 22 H -0.034064 -0.034073 0.381528 0.637907 -0.064408 23 H -0.052564 -0.052541 0.358667 -0.064408 0.717891 Mulliken charges: 1 1 C -0.071099 2 C -0.115042 3 C -0.115019 4 C -0.071099 5 H 0.086341 6 H 0.086341 7 C -0.184474 8 H 0.105599 9 H 0.098110 10 C -0.184451 11 H 0.105645 12 H 0.098101 13 H 0.086770 14 H 0.086771 15 C 0.174762 16 H 0.101765 17 C 0.174817 18 H 0.101764 19 O -0.533632 20 O -0.533582 21 C 0.305938 22 H 0.107713 23 H 0.087961 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015242 2 C -0.028271 3 C -0.028249 4 C 0.015242 7 C 0.019235 10 C 0.019296 15 C 0.276527 17 C 0.276581 19 O -0.533632 20 O -0.533582 21 C 0.501612 Electronic spatial extent (au): = 1324.6821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3500 Y= 0.0004 Z= 0.1249 Tot= 1.3558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5877 YY= -66.7566 ZZ= -63.3059 XY= -0.0012 XZ= 2.0040 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2957 YY= -1.8732 ZZ= 1.5775 XY= -0.0012 XZ= 2.0040 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.5028 YYY= 0.0064 ZZZ= -2.6600 XYY= -9.5001 XXY= -0.0046 XXZ= 1.8143 XZZ= 6.5543 YZZ= -0.0026 YYZ= -2.6769 XYZ= -0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.5090 YYYY= -451.4877 ZZZZ= -383.8095 XXXY= -0.0176 XXXZ= 15.4351 YYYX= -0.0049 YYYZ= 0.0020 ZZZX= -8.6285 ZZZY= 0.0061 XXYY= -234.3441 XXZZ= -209.7151 YYZZ= -136.7637 XXYZ= 0.0034 YYXZ= 4.0393 ZZXY= 0.0062 N-N= 6.751376165566D+02 E-N=-2.515483984308D+03 KE= 4.958229591004D+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 0.004232800 -0.001172183 0.002414259 2 6 -0.002761827 0.002086816 -0.004814149 3 6 -0.002767460 -0.002082112 -0.004801822 4 6 0.004198729 0.001165178 0.002396114 5 1 -0.006567044 -0.000751883 -0.003341047 6 1 -0.006554972 0.000764071 -0.003331734 7 6 0.003326821 0.007679978 0.007977252 8 1 -0.005600861 -0.001388696 -0.003208886 9 1 0.004412045 -0.000950791 -0.004508168 10 6 0.003329091 -0.007701474 0.007942191 11 1 -0.005607477 0.001396623 -0.003204034 12 1 0.004405248 0.000955599 -0.004502413 13 1 0.000214624 0.009050543 -0.001030623 14 1 0.000204993 -0.009043375 -0.001051781 15 6 0.012814269 -0.007577956 0.002665113 16 1 -0.006983263 0.006334045 0.006188131 17 6 0.012757928 0.007554290 0.002662895 18 1 -0.006965310 -0.006340752 0.006183487 19 8 0.003028999 0.012898661 0.004464699 20 8 0.003043159 -0.012869820 0.004495096 21 6 -0.018478870 -0.000007903 -0.023360464 22 1 -0.001086572 -0.000002431 0.009482127 23 1 0.007404953 0.000003572 0.000283756 ------------------------------------------------------------------- Cartesian Forces: Max 0.023360464 RMS 0.006554980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012695559 RMS 0.003038209 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 --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07766 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08736 0.09520 0.10108 0.10364 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20782 0.23748 0.24151 Eigenvalues --- 0.25432 0.25786 0.27147 0.27713 0.27805 Eigenvalues --- 0.29931 0.32904 0.32905 0.32938 0.32939 Eigenvalues --- 0.33159 0.33159 0.33286 0.33288 0.33748 Eigenvalues --- 0.33784 0.36132 0.36215 0.36218 0.36258 Eigenvalues --- 0.39147 0.39352 0.50945 RFO step: Lambda=-7.86837472D-03 EMin= 3.62565642D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02312113 RMS(Int)= 0.00060320 Iteration 2 RMS(Cart)= 0.00053582 RMS(Int)= 0.00029848 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86821 0.00111 0.00000 0.00157 0.00152 2.86973 R2 2.53607 -0.00474 0.00000 -0.01082 -0.01092 2.52515 R3 2.03742 0.00550 0.00000 0.01485 0.01485 2.05227 R4 2.93038 -0.00030 0.00000 0.00076 0.00068 2.93106 R5 2.09219 -0.00904 0.00000 -0.02682 -0.02682 2.06537 R6 2.93618 -0.00203 0.00000 -0.00727 -0.00715 2.92902 R7 2.86816 0.00112 0.00000 0.00160 0.00156 2.86972 R8 2.93046 -0.00031 0.00000 0.00072 0.00064 2.93110 R9 2.09220 -0.00904 0.00000 -0.02684 -0.02684 2.06537 R10 2.93608 -0.00202 0.00000 -0.00720 -0.00708 2.92899 R11 2.03746 0.00548 0.00000 0.01481 0.01481 2.05227 R12 2.08773 -0.00652 0.00000 -0.01920 -0.01920 2.06853 R13 2.08552 -0.00614 0.00000 -0.01802 -0.01802 2.06750 R14 2.91799 0.00336 0.00000 0.01684 0.01660 2.93460 R15 2.08773 -0.00652 0.00000 -0.01922 -0.01922 2.06852 R16 2.08549 -0.00613 0.00000 -0.01800 -0.01800 2.06749 R17 2.09160 -0.00847 0.00000 -0.02512 -0.02512 2.06648 R18 2.94324 -0.00475 0.00000 -0.01547 -0.01530 2.92794 R19 2.72853 -0.00463 0.00000 -0.01132 -0.01136 2.71717 R20 2.09158 -0.00847 0.00000 -0.02511 -0.02511 2.06647 R21 2.72831 -0.00460 0.00000 -0.01122 -0.01127 2.71704 R22 2.71860 -0.01270 0.00000 -0.03226 -0.03212 2.68649 R23 2.71853 -0.01269 0.00000 -0.03224 -0.03210 2.68644 R24 2.07757 -0.00371 0.00000 -0.01073 -0.01073 2.06684 R25 2.07696 -0.00091 0.00000 -0.00263 -0.00263 2.07433 A1 1.99977 -0.00016 0.00000 -0.00583 -0.00589 1.99388 A2 2.08001 0.00514 0.00000 0.03307 0.03309 2.11310 A3 2.20330 -0.00496 0.00000 -0.02717 -0.02715 2.17615 A4 1.87394 0.00151 0.00000 0.01292 0.01296 1.88690 A5 1.97475 -0.00103 0.00000 -0.01301 -0.01299 1.96177 A6 1.84527 0.00099 0.00000 0.01606 0.01608 1.86135 A7 1.93113 -0.00007 0.00000 0.00352 0.00340 1.93453 A8 1.90753 -0.00113 0.00000 -0.00837 -0.00841 1.89912 A9 1.92802 -0.00022 0.00000 -0.01025 -0.01028 1.91775 A10 1.87398 0.00151 0.00000 0.01290 0.01294 1.88692 A11 1.97467 -0.00103 0.00000 -0.01297 -0.01294 1.96173 A12 1.84540 0.00099 0.00000 0.01604 0.01606 1.86146 A13 1.93120 -0.00008 0.00000 0.00346 0.00334 1.93454 A14 1.90732 -0.00113 0.00000 -0.00832 -0.00835 1.89896 A15 1.92807 -0.00021 0.00000 -0.01024 -0.01027 1.91779 A16 1.99985 -0.00017 0.00000 -0.00587 -0.00593 1.99392 A17 2.20323 -0.00495 0.00000 -0.02713 -0.02710 2.17612 A18 2.08000 0.00514 0.00000 0.03307 0.03309 2.11309 A19 1.90696 0.00007 0.00000 -0.00146 -0.00140 1.90556 A20 1.91157 -0.00078 0.00000 -0.01252 -0.01248 1.89909 A21 1.91984 -0.00143 0.00000 -0.01042 -0.01044 1.90940 A22 1.85897 -0.00022 0.00000 0.00209 0.00195 1.86092 A23 1.93618 0.00129 0.00000 0.01215 0.01204 1.94822 A24 1.92926 0.00109 0.00000 0.01023 0.01017 1.93943 A25 1.91978 -0.00142 0.00000 -0.01040 -0.01042 1.90936 A26 1.90685 0.00007 0.00000 -0.00145 -0.00138 1.90547 A27 1.91160 -0.00078 0.00000 -0.01250 -0.01246 1.89914 A28 1.93620 0.00128 0.00000 0.01212 0.01202 1.94821 A29 1.92931 0.00109 0.00000 0.01021 0.01015 1.93946 A30 1.85905 -0.00022 0.00000 0.00208 0.00194 1.86099 A31 1.95107 -0.00287 0.00000 -0.03693 -0.03837 1.91270 A32 1.91457 0.00025 0.00000 -0.00358 -0.00373 1.91084 A33 1.95068 0.00323 0.00000 0.03479 0.03471 1.98538 A34 1.99178 -0.00106 0.00000 -0.03100 -0.03214 1.95964 A35 1.81449 0.00233 0.00000 0.04412 0.04479 1.85928 A36 1.83641 -0.00151 0.00000 -0.00058 -0.00073 1.83568 A37 1.91449 0.00026 0.00000 -0.00353 -0.00367 1.91082 A38 1.95083 -0.00287 0.00000 -0.03688 -0.03831 1.91252 A39 1.95098 0.00323 0.00000 0.03470 0.03461 1.98559 A40 1.99180 -0.00106 0.00000 -0.03102 -0.03216 1.95964 A41 1.83641 -0.00151 0.00000 -0.00056 -0.00071 1.83570 A42 1.81453 0.00233 0.00000 0.04408 0.04475 1.85928 A43 1.91058 -0.00012 0.00000 -0.00757 -0.00733 1.90325 A44 1.91061 -0.00014 0.00000 -0.00761 -0.00737 1.90324 A45 1.87059 0.00328 0.00000 0.01706 0.01681 1.88741 A46 1.87355 0.00166 0.00000 0.02259 0.02191 1.89546 A47 1.91186 0.00111 0.00000 0.00969 0.00955 1.92141 A48 1.87346 0.00166 0.00000 0.02261 0.02192 1.89538 A49 1.91202 0.00110 0.00000 0.00963 0.00949 1.92151 A50 2.01665 -0.00803 0.00000 -0.07519 -0.07512 1.94153 D1 -1.00384 -0.00082 0.00000 -0.00764 -0.00773 -1.01157 D2 -3.13970 -0.00113 0.00000 -0.01284 -0.01272 3.13076 D3 1.03117 -0.00092 0.00000 -0.00329 -0.00305 1.02812 D4 2.12259 -0.00014 0.00000 -0.00309 -0.00319 2.11940 D5 -0.01327 -0.00045 0.00000 -0.00829 -0.00819 -0.02145 D6 -2.12558 -0.00024 0.00000 0.00127 0.00149 -2.12409 D7 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00003 D8 3.12520 0.00084 0.00000 0.00553 0.00532 3.13052 D9 -3.12514 -0.00084 0.00000 -0.00558 -0.00536 -3.13050 D10 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D11 3.08437 0.00084 0.00000 0.01275 0.01278 3.09715 D12 -1.16871 0.00018 0.00000 0.00735 0.00736 -1.16135 D13 0.95503 0.00011 0.00000 0.00528 0.00542 0.96045 D14 -1.03610 0.00052 0.00000 0.00740 0.00746 -1.02865 D15 0.99400 -0.00015 0.00000 0.00201 0.00204 0.99603 D16 3.11774 -0.00021 0.00000 -0.00006 0.00010 3.11784 D17 1.09071 -0.00055 0.00000 -0.00865 -0.00866 1.08204 D18 3.12081 -0.00121 0.00000 -0.01405 -0.01409 3.10672 D19 -1.03864 -0.00128 0.00000 -0.01612 -0.01602 -1.05466 D20 -0.97690 0.00056 0.00000 0.00089 0.00074 -0.97616 D21 1.25043 -0.00281 0.00000 -0.07076 -0.07026 1.18017 D22 -3.00694 0.00033 0.00000 -0.01693 -0.01713 -3.02408 D23 1.03524 0.00229 0.00000 0.02026 0.02017 1.05541 D24 -3.02062 -0.00108 0.00000 -0.05138 -0.05083 -3.07145 D25 -0.99481 0.00207 0.00000 0.00244 0.00229 -0.99252 D26 -3.11927 0.00132 0.00000 0.01253 0.01245 -3.10682 D27 -0.89194 -0.00205 0.00000 -0.05912 -0.05856 -0.95050 D28 1.13387 0.00109 0.00000 -0.00530 -0.00543 1.12844 D29 1.00375 0.00082 0.00000 0.00769 0.00778 1.01153 D30 -2.12265 0.00014 0.00000 0.00314 0.00325 -2.11941 D31 3.13968 0.00113 0.00000 0.01282 0.01270 -3.13081 D32 0.01327 0.00045 0.00000 0.00828 0.00818 0.02144 D33 -1.03110 0.00092 0.00000 0.00328 0.00305 -1.02806 D34 2.12567 0.00024 0.00000 -0.00126 -0.00148 2.12419 D35 -0.95489 -0.00011 0.00000 -0.00536 -0.00550 -0.96039 D36 -3.08414 -0.00084 0.00000 -0.01282 -0.01286 -3.09699 D37 1.16889 -0.00018 0.00000 -0.00743 -0.00743 1.16145 D38 -3.11757 0.00021 0.00000 -0.00002 -0.00018 -3.11774 D39 1.03637 -0.00052 0.00000 -0.00748 -0.00754 1.02883 D40 -0.99379 0.00014 0.00000 -0.00209 -0.00212 -0.99591 D41 1.03885 0.00127 0.00000 0.01604 0.01594 1.05479 D42 -1.09040 0.00055 0.00000 0.00857 0.00858 -1.08182 D43 -3.12056 0.00121 0.00000 0.01396 0.01400 -3.10656 D44 -1.25120 0.00281 0.00000 0.07094 0.07044 -1.18076 D45 0.97635 -0.00056 0.00000 -0.00079 -0.00064 0.97571 D46 3.00626 -0.00034 0.00000 0.01703 0.01723 3.02349 D47 3.01983 0.00108 0.00000 0.05158 0.05102 3.07086 D48 -1.03580 -0.00230 0.00000 -0.02015 -0.02006 -1.05586 D49 0.99411 -0.00207 0.00000 -0.00233 -0.00218 0.99192 D50 0.89118 0.00206 0.00000 0.05935 0.05878 0.94996 D51 3.11873 -0.00132 0.00000 -0.01238 -0.01230 3.10643 D52 -1.13455 -0.00109 0.00000 0.00544 0.00557 -1.12898 D53 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D54 2.11166 -0.00002 0.00000 -0.00076 -0.00084 2.11082 D55 -2.11326 0.00120 0.00000 0.01587 0.01590 -2.09736 D56 -2.11197 0.00002 0.00000 0.00086 0.00094 -2.11102 D57 -0.00024 0.00000 0.00000 0.00006 0.00006 -0.00017 D58 2.05803 0.00122 0.00000 0.01669 0.01680 2.07483 D59 2.11309 -0.00120 0.00000 -0.01580 -0.01584 2.09725 D60 -2.05837 -0.00122 0.00000 -0.01660 -0.01672 -2.07508 D61 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00007 D62 0.00036 0.00000 0.00000 -0.00007 -0.00007 0.00029 D63 -2.20391 0.00445 0.00000 0.07624 0.07590 -2.12801 D64 2.10150 0.00309 0.00000 0.03887 0.03871 2.14021 D65 2.20501 -0.00446 0.00000 -0.07650 -0.07616 2.12885 D66 0.00074 0.00000 0.00000 -0.00019 -0.00019 0.00055 D67 -1.97704 -0.00136 0.00000 -0.03756 -0.03737 -2.01441 D68 -2.10046 -0.00310 0.00000 -0.03908 -0.03892 -2.13938 D69 1.97845 0.00136 0.00000 0.03724 0.03705 2.01550 D70 0.00068 0.00000 0.00000 -0.00014 -0.00014 0.00054 D71 -1.88100 -0.00136 0.00000 -0.01638 -0.01642 -1.89743 D72 2.29491 -0.00105 0.00000 -0.01746 -0.01829 2.27662 D73 0.19584 -0.00026 0.00000 -0.00252 -0.00239 0.19345 D74 1.87994 0.00138 0.00000 0.01665 0.01670 1.89663 D75 -0.19698 0.00026 0.00000 0.00275 0.00263 -0.19435 D76 -2.29608 0.00106 0.00000 0.01773 0.01856 -2.27753 D77 -0.32258 -0.00045 0.00000 0.00045 0.00028 -0.32229 D78 -2.33056 -0.00479 0.00000 -0.04502 -0.04545 -2.37601 D79 1.75046 0.00336 0.00000 0.02706 0.02717 1.77763 D80 0.32306 0.00045 0.00000 -0.00056 -0.00039 0.32267 D81 2.33111 0.00478 0.00000 0.04490 0.04533 2.37644 D82 -1.74987 -0.00337 0.00000 -0.02721 -0.02732 -1.77719 Item Value Threshold Converged? Maximum Force 0.012696 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.123381 0.001800 NO RMS Displacement 0.023185 0.001200 NO Predicted change in Energy=-4.238643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580413 -0.730464 -0.005928 2 6 0 -0.351732 -0.107518 0.633147 3 6 0 -0.352092 -2.690808 0.631559 4 6 0 -1.580577 -2.066714 -0.006758 5 1 0 -2.377207 -0.112114 -0.408656 6 1 0 -2.377543 -2.684341 -0.410258 7 6 0 -0.253176 -0.623618 2.092492 8 1 0 0.652848 -0.220607 2.556062 9 1 0 -1.098913 -0.229617 2.663879 10 6 0 -0.253364 -2.176541 2.091558 11 1 0 0.652638 -2.580318 2.554482 12 1 0 -1.099145 -2.571046 2.662527 13 1 0 -0.378388 -3.783114 0.604994 14 1 0 -0.377664 0.984831 0.607944 15 6 0 0.873275 -2.173544 -0.164228 16 1 0 0.854674 -2.587644 -1.176152 17 6 0 0.873367 -0.624144 -0.163498 18 1 0 0.854258 -0.209093 -1.175020 19 8 0 2.137061 -2.550316 0.408785 20 8 0 2.137439 -0.248050 0.409157 21 6 0 2.752639 -1.399358 0.972155 22 1 0 3.810996 -1.399431 0.696270 23 1 0 2.625882 -1.399574 2.062499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518597 0.000000 3 C 2.399607 2.583291 0.000000 4 C 1.336250 2.399581 1.518591 0.000000 5 H 1.086014 2.277701 3.439884 2.148627 0.000000 6 H 2.148613 3.439858 2.277691 1.086016 2.572227 7 C 2.485225 1.551051 2.533256 2.872519 3.320977 8 H 3.436743 2.172457 3.288694 3.868377 4.240584 9 H 2.758724 2.167270 3.278037 3.277076 3.329912 10 C 2.872568 2.533277 1.551069 2.485253 3.876033 11 H 3.868356 3.288621 2.172400 3.436712 4.904302 12 H 3.277196 3.278106 2.167317 2.758842 4.136659 13 H 3.337179 3.675801 1.092945 2.183009 4.301046 14 H 2.183044 1.092947 3.675804 3.337182 2.496985 15 C 2.850987 2.530793 1.549956 2.461219 3.856795 16 H 3.278444 3.298485 2.175947 2.751236 4.142747 17 C 2.461132 1.549972 2.530804 2.850862 3.299774 18 H 2.750678 2.175821 3.298169 3.277806 3.322512 19 O 4.159744 3.494523 2.503048 3.771920 5.195349 20 O 3.771929 2.503177 3.494896 4.159828 4.590134 21 C 4.492149 3.379481 3.379823 4.492259 5.466164 22 H 5.477946 4.359051 4.359259 5.478008 6.416533 23 H 4.734872 3.546638 3.547281 4.735102 5.726697 6 7 8 9 10 6 H 0.000000 7 C 3.875987 0.000000 8 H 4.904315 1.094620 0.000000 9 H 4.136531 1.094071 1.755099 0.000000 10 C 3.321006 1.552923 2.205144 2.198412 0.000000 11 H 4.240578 2.205132 2.359711 2.933546 1.094612 12 H 3.330037 2.198426 2.933492 2.341429 1.094068 13 H 2.496930 3.494387 4.190652 4.169593 2.192391 14 H 4.301055 2.192370 2.512011 2.494384 3.494400 15 C 3.299888 2.960397 3.355969 3.958102 2.521487 16 H 3.323126 3.970990 4.424140 4.911479 3.474864 17 C 3.856646 2.521624 2.758165 3.469813 2.960530 18 H 4.142010 3.474892 3.736531 4.307255 3.970920 19 O 4.590255 3.501466 3.498746 4.576311 2.947128 20 O 5.195385 2.947831 2.610357 3.944374 3.502213 21 C 5.466352 3.300280 2.882245 4.366311 3.300474 22 H 6.416651 4.366785 3.849980 5.417301 4.366893 23 H 5.727077 2.981942 2.350836 3.950260 2.982378 11 12 13 14 15 11 H 0.000000 12 H 1.755136 0.000000 13 H 2.512019 2.494402 0.000000 14 H 4.190563 4.169665 4.767946 0.000000 15 C 2.757813 3.469725 2.179238 3.483738 0.000000 16 H 3.736108 4.307335 2.474282 4.179022 1.093532 17 C 3.356003 3.958238 3.483757 2.179220 1.549401 18 H 4.424086 4.911351 4.178695 2.474277 2.209328 19 O 2.609296 3.943705 2.808162 4.342898 1.437865 20 O 3.499504 4.577059 4.343319 2.808070 2.373692 21 C 2.882434 4.366514 3.952269 3.951683 2.328678 22 H 3.850022 5.417410 4.820914 4.820516 3.157517 23 H 2.351573 3.950722 4.102587 4.101512 2.937512 16 17 18 19 20 16 H 0.000000 17 C 2.209332 0.000000 18 H 2.378551 1.093530 0.000000 19 O 2.039102 2.373725 3.104085 0.000000 20 O 3.103609 1.437797 2.039041 2.302266 0.000000 21 C 3.103146 2.328589 3.103375 1.421628 1.421600 22 H 3.695626 3.157520 3.696069 2.051643 2.051561 23 H 3.877827 2.937288 3.877811 2.073143 2.073191 21 22 23 21 C 0.000000 22 H 1.093724 0.000000 23 H 1.097687 1.808612 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 -2.028951 0.668663 -0.665031 2 6 0 -0.799415 1.291683 -0.027674 3 6 0 -0.799755 -1.291608 -0.029004 4 6 0 -2.029104 -0.667587 -0.665728 5 1 0 -2.826292 1.286966 -1.066747 6 1 0 -2.826608 -1.285262 -1.068093 7 6 0 -0.698888 0.775728 1.431588 8 1 0 0.207756 1.178793 1.893897 9 1 0 -1.543858 1.169779 2.004075 10 6 0 -0.699065 -0.777194 1.430809 11 1 0 0.207564 -1.180917 1.892552 12 1 0 -1.544072 -1.171650 2.002956 13 1 0 -0.826078 -2.383916 -0.055425 14 1 0 -0.825390 2.384029 -0.052951 15 6 0 0.424534 -0.774413 -0.826494 16 1 0 0.404574 -1.188613 -1.838350 17 6 0 0.424614 0.774988 -0.825917 18 1 0 0.404139 1.189938 -1.837454 19 8 0 1.689095 -1.151116 -0.255146 20 8 0 1.689454 1.151150 -0.255003 21 6 0 2.305421 -0.000097 0.307280 22 1 0 3.363405 -0.000189 0.029969 23 1 0 2.180133 -0.000206 1.397793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0140210 1.1758365 1.0768199 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.0059563677 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= 225 RedAO= T EigKep= 6.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc115_exoofb3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000466 -0.000006 Ang= 0.05 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=329172976. 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) = -500.601286961 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 0.002378426 0.004011095 0.000534147 2 6 -0.000877552 0.000415157 -0.001066788 3 6 -0.000881202 -0.000410064 -0.001060476 4 6 0.002370023 -0.004011523 0.000520600 5 1 -0.000630802 -0.000903570 -0.000170989 6 1 -0.000629082 0.000903325 -0.000168660 7 6 -0.000471581 0.000871228 0.001582439 8 1 0.000112973 -0.000434421 -0.000623835 9 1 -0.000062731 -0.000517892 0.000081684 10 6 -0.000471745 -0.000873327 0.001568915 11 1 0.000112183 0.000434468 -0.000617713 12 1 -0.000063484 0.000517802 0.000081926 13 1 0.000138670 -0.000281050 0.000182944 14 1 0.000134998 0.000280360 0.000181308 15 6 0.004753810 -0.002833851 0.001415638 16 1 -0.000718751 0.000554455 -0.000535486 17 6 0.004722840 0.002826998 0.001401828 18 1 -0.000709120 -0.000556312 -0.000537214 19 8 -0.002386989 0.004976646 0.000384047 20 8 -0.002381126 -0.004962924 0.000404078 21 6 -0.008460117 -0.000004764 -0.008090010 22 1 0.002012433 -0.000003089 0.002110551 23 1 0.002007925 0.000001252 0.002421066 ------------------------------------------------------------------- Cartesian Forces: Max 0.008460117 RMS 0.002230138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005148642 RMS 0.000935801 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.39D-03 DEPred=-4.24D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 5.0454D-01 8.6954D-01 Trust test= 1.04D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01260 0.01606 Eigenvalues --- 0.01844 0.01946 0.02872 0.03130 0.03602 Eigenvalues --- 0.04166 0.04408 0.04473 0.04916 0.04921 Eigenvalues --- 0.05167 0.05196 0.05463 0.06575 0.06953 Eigenvalues --- 0.07472 0.07644 0.07768 0.07804 0.08190 Eigenvalues --- 0.08416 0.08820 0.09129 0.10039 0.10239 Eigenvalues --- 0.11742 0.12070 0.12154 0.15545 0.15994 Eigenvalues --- 0.16319 0.19022 0.20794 0.23711 0.24189 Eigenvalues --- 0.25264 0.25774 0.27150 0.27762 0.27792 Eigenvalues --- 0.29938 0.32044 0.32904 0.32922 0.32939 Eigenvalues --- 0.33105 0.33159 0.33248 0.33287 0.33750 Eigenvalues --- 0.34308 0.35121 0.36125 0.36217 0.36256 Eigenvalues --- 0.39351 0.39488 0.51718 RFO step: Lambda=-5.93842250D-04 EMin= 3.65409853D-03 Quartic linear search produced a step of 0.11695. Iteration 1 RMS(Cart)= 0.00836957 RMS(Int)= 0.00009018 Iteration 2 RMS(Cart)= 0.00007154 RMS(Int)= 0.00004446 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86973 -0.00173 0.00018 -0.00636 -0.00618 2.86355 R2 2.52515 0.00270 -0.00128 0.00578 0.00449 2.52964 R3 2.05227 0.00001 0.00174 -0.00060 0.00114 2.05340 R4 2.93106 0.00119 0.00008 0.00451 0.00458 2.93564 R5 2.06537 0.00027 -0.00314 0.00208 -0.00105 2.06432 R6 2.92902 -0.00006 -0.00084 0.00029 -0.00053 2.92849 R7 2.86972 -0.00173 0.00018 -0.00636 -0.00618 2.86354 R8 2.93110 0.00118 0.00007 0.00451 0.00457 2.93567 R9 2.06537 0.00027 -0.00314 0.00209 -0.00105 2.06431 R10 2.92899 -0.00006 -0.00083 0.00030 -0.00051 2.92848 R11 2.05227 0.00001 0.00173 -0.00060 0.00113 2.05340 R12 2.06853 -0.00033 -0.00225 -0.00028 -0.00253 2.06601 R13 2.06750 -0.00010 -0.00211 0.00046 -0.00165 2.06585 R14 2.93460 0.00063 0.00194 0.00102 0.00292 2.93752 R15 2.06852 -0.00033 -0.00225 -0.00027 -0.00252 2.06600 R16 2.06749 -0.00010 -0.00210 0.00046 -0.00165 2.06584 R17 2.06648 0.00030 -0.00294 0.00209 -0.00084 2.06563 R18 2.92794 0.00061 -0.00179 0.00650 0.00471 2.93265 R19 2.71717 -0.00515 -0.00133 -0.01375 -0.01510 2.70207 R20 2.06647 0.00030 -0.00294 0.00210 -0.00084 2.06563 R21 2.71704 -0.00513 -0.00132 -0.01369 -0.01502 2.70202 R22 2.68649 -0.00402 -0.00376 -0.01135 -0.01506 2.67143 R23 2.68644 -0.00402 -0.00375 -0.01132 -0.01503 2.67141 R24 2.06684 0.00142 -0.00126 0.00514 0.00388 2.07072 R25 2.07433 0.00217 -0.00031 0.00728 0.00698 2.08130 A1 1.99388 0.00014 -0.00069 0.00307 0.00238 1.99625 A2 2.11310 0.00107 0.00387 0.00492 0.00878 2.12188 A3 2.17615 -0.00121 -0.00317 -0.00805 -0.01123 2.16492 A4 1.88690 0.00003 0.00152 -0.00103 0.00049 1.88739 A5 1.96177 0.00031 -0.00152 0.00443 0.00292 1.96468 A6 1.86135 -0.00064 0.00188 -0.00694 -0.00506 1.85628 A7 1.93453 -0.00005 0.00040 0.00013 0.00050 1.93503 A8 1.89912 0.00010 -0.00098 0.00057 -0.00041 1.89870 A9 1.91775 0.00022 -0.00120 0.00247 0.00127 1.91901 A10 1.88692 0.00003 0.00151 -0.00104 0.00048 1.88740 A11 1.96173 0.00032 -0.00151 0.00445 0.00295 1.96467 A12 1.86146 -0.00064 0.00188 -0.00699 -0.00512 1.85634 A13 1.93454 -0.00005 0.00039 0.00012 0.00049 1.93502 A14 1.89896 0.00010 -0.00098 0.00064 -0.00034 1.89863 A15 1.91779 0.00022 -0.00120 0.00245 0.00125 1.91904 A16 1.99392 0.00014 -0.00069 0.00304 0.00234 1.99626 A17 2.17612 -0.00120 -0.00317 -0.00803 -0.01120 2.16492 A18 2.11309 0.00107 0.00387 0.00492 0.00879 2.12188 A19 1.90556 -0.00027 -0.00016 -0.00476 -0.00492 1.90064 A20 1.89909 0.00034 -0.00146 0.00598 0.00453 1.90362 A21 1.90940 0.00010 -0.00122 0.00225 0.00103 1.91042 A22 1.86092 0.00028 0.00023 0.00468 0.00489 1.86581 A23 1.94822 -0.00015 0.00141 -0.00512 -0.00373 1.94449 A24 1.93943 -0.00028 0.00119 -0.00282 -0.00165 1.93779 A25 1.90936 0.00011 -0.00122 0.00228 0.00106 1.91042 A26 1.90547 -0.00027 -0.00016 -0.00471 -0.00487 1.90060 A27 1.89914 0.00034 -0.00146 0.00595 0.00450 1.90364 A28 1.94821 -0.00016 0.00141 -0.00511 -0.00373 1.94449 A29 1.93946 -0.00029 0.00119 -0.00285 -0.00167 1.93778 A30 1.86099 0.00027 0.00023 0.00465 0.00487 1.86586 A31 1.91270 -0.00001 -0.00449 0.00232 -0.00236 1.91034 A32 1.91084 0.00026 -0.00044 0.00178 0.00132 1.91217 A33 1.98538 -0.00024 0.00406 -0.00666 -0.00261 1.98278 A34 1.95964 -0.00021 -0.00376 -0.00329 -0.00718 1.95246 A35 1.85928 0.00068 0.00524 0.00784 0.01317 1.87245 A36 1.83568 -0.00051 -0.00009 -0.00228 -0.00241 1.83327 A37 1.91082 0.00026 -0.00043 0.00179 0.00134 1.91216 A38 1.91252 0.00000 -0.00448 0.00239 -0.00228 1.91024 A39 1.98559 -0.00024 0.00405 -0.00672 -0.00267 1.98292 A40 1.95964 -0.00021 -0.00376 -0.00329 -0.00717 1.95246 A41 1.83570 -0.00051 -0.00008 -0.00232 -0.00244 1.83326 A42 1.85928 0.00068 0.00523 0.00782 0.01315 1.87243 A43 1.90325 -0.00007 -0.00086 -0.00152 -0.00233 1.90092 A44 1.90324 -0.00008 -0.00086 -0.00150 -0.00233 1.90091 A45 1.88741 0.00112 0.00197 0.00356 0.00545 1.89286 A46 1.89546 0.00031 0.00256 0.00479 0.00720 1.90266 A47 1.92141 0.00036 0.00112 0.00523 0.00628 1.92769 A48 1.89538 0.00032 0.00256 0.00482 0.00723 1.90261 A49 1.92151 0.00036 0.00111 0.00521 0.00625 1.92776 A50 1.94153 -0.00237 -0.00879 -0.02291 -0.03168 1.90985 D1 -1.01157 0.00025 -0.00090 0.00419 0.00328 -1.00829 D2 3.13076 0.00008 -0.00149 0.00185 0.00039 3.13115 D3 1.02812 0.00004 -0.00036 0.00074 0.00043 1.02855 D4 2.11940 0.00009 -0.00037 -0.00214 -0.00255 2.11685 D5 -0.02145 -0.00007 -0.00096 -0.00448 -0.00544 -0.02690 D6 -2.12409 -0.00011 0.00017 -0.00559 -0.00540 -2.12950 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D8 3.13052 -0.00015 0.00062 -0.00651 -0.00586 3.12466 D9 -3.13050 0.00015 -0.00063 0.00650 0.00585 -3.12465 D10 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D11 3.09715 -0.00056 0.00149 -0.01252 -0.01102 3.08613 D12 -1.16135 -0.00019 0.00086 -0.00625 -0.00539 -1.16675 D13 0.96045 -0.00026 0.00063 -0.00460 -0.00395 0.95650 D14 -1.02865 -0.00017 0.00087 -0.00760 -0.00671 -1.03536 D15 0.99603 0.00019 0.00024 -0.00132 -0.00108 0.99495 D16 3.11784 0.00012 0.00001 0.00033 0.00036 3.11820 D17 1.08204 0.00014 -0.00101 -0.00409 -0.00510 1.07694 D18 3.10672 0.00050 -0.00165 0.00219 0.00053 3.10725 D19 -1.05466 0.00043 -0.00187 0.00384 0.00198 -1.05269 D20 -0.97616 -0.00008 0.00009 0.00053 0.00059 -0.97557 D21 1.18017 -0.00018 -0.00822 -0.00081 -0.00897 1.17120 D22 -3.02408 0.00053 -0.00200 0.00644 0.00442 -3.01966 D23 1.05541 -0.00034 0.00236 -0.00406 -0.00171 1.05370 D24 -3.07145 -0.00044 -0.00595 -0.00540 -0.01127 -3.08273 D25 -0.99252 0.00027 0.00027 0.00185 0.00212 -0.99040 D26 -3.10682 -0.00020 0.00146 -0.00200 -0.00057 -3.10739 D27 -0.95050 -0.00029 -0.00685 -0.00335 -0.01013 -0.96062 D28 1.12844 0.00041 -0.00064 0.00390 0.00326 1.13171 D29 1.01153 -0.00025 0.00091 -0.00419 -0.00328 1.00825 D30 -2.11941 -0.00009 0.00038 0.00215 0.00256 -2.11685 D31 -3.13081 -0.00008 0.00149 -0.00186 -0.00040 -3.13120 D32 0.02144 0.00007 0.00096 0.00448 0.00544 0.02688 D33 -1.02806 -0.00004 0.00036 -0.00080 -0.00048 -1.02854 D34 2.12419 0.00011 -0.00017 0.00554 0.00536 2.12955 D35 -0.96039 0.00026 -0.00064 0.00456 0.00391 -0.95648 D36 -3.09699 0.00055 -0.00150 0.01244 0.01093 -3.08607 D37 1.16145 0.00019 -0.00087 0.00618 0.00532 1.16677 D38 -3.11774 -0.00013 -0.00002 -0.00038 -0.00042 -3.11816 D39 1.02883 0.00017 -0.00088 0.00749 0.00660 1.03543 D40 -0.99591 -0.00020 -0.00025 0.00124 0.00100 -0.99491 D41 1.05479 -0.00043 0.00186 -0.00390 -0.00205 1.05274 D42 -1.08182 -0.00013 0.00100 0.00397 0.00497 -1.07685 D43 -3.10656 -0.00050 0.00164 -0.00228 -0.00064 -3.10719 D44 -1.18076 0.00018 0.00824 0.00111 0.00929 -1.17147 D45 0.97571 0.00008 -0.00007 -0.00030 -0.00035 0.97536 D46 3.02349 -0.00053 0.00202 -0.00614 -0.00411 3.01938 D47 3.07086 0.00044 0.00597 0.00570 0.01159 3.08245 D48 -1.05586 0.00034 -0.00235 0.00429 0.00195 -1.05390 D49 0.99192 -0.00027 -0.00026 -0.00155 -0.00181 0.99011 D50 0.94996 0.00030 0.00687 0.00362 0.01043 0.96038 D51 3.10643 0.00020 -0.00144 0.00221 0.00079 3.10722 D52 -1.12898 -0.00041 0.00065 -0.00363 -0.00297 -1.13195 D53 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D54 2.11082 -0.00037 -0.00010 -0.00768 -0.00778 2.10304 D55 -2.09736 -0.00032 0.00186 -0.00708 -0.00521 -2.10257 D56 -2.11102 0.00037 0.00011 0.00779 0.00790 -2.10312 D57 -0.00017 0.00000 0.00001 0.00009 0.00010 -0.00007 D58 2.07483 0.00006 0.00197 0.00069 0.00267 2.07750 D59 2.09725 0.00032 -0.00185 0.00714 0.00528 2.10254 D60 -2.07508 -0.00005 -0.00195 -0.00055 -0.00252 -2.07760 D61 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00003 D62 0.00029 0.00000 -0.00001 -0.00014 -0.00015 0.00014 D63 -2.12801 -0.00003 0.00888 -0.00224 0.00659 -2.12142 D64 2.14021 -0.00044 0.00453 -0.00856 -0.00405 2.13616 D65 2.12885 0.00003 -0.00891 0.00184 -0.00702 2.12183 D66 0.00055 0.00000 -0.00002 -0.00025 -0.00028 0.00027 D67 -2.01441 -0.00041 -0.00437 -0.00658 -0.01092 -2.02533 D68 -2.13938 0.00044 -0.00455 0.00820 0.00366 -2.13572 D69 2.01550 0.00041 0.00433 0.00610 0.01041 2.02591 D70 0.00054 0.00000 -0.00002 -0.00022 -0.00024 0.00030 D71 -1.89743 0.00013 -0.00192 0.00941 0.00746 -1.88996 D72 2.27662 -0.00019 -0.00214 0.00516 0.00290 2.27952 D73 0.19345 -0.00002 -0.00028 0.00632 0.00604 0.19949 D74 1.89663 -0.00012 0.00195 -0.00908 -0.00710 1.88953 D75 -0.19435 0.00003 0.00031 -0.00595 -0.00564 -0.19999 D76 -2.27753 0.00020 0.00217 -0.00478 -0.00248 -2.28001 D77 -0.32229 -0.00026 0.00003 -0.01155 -0.01156 -0.33385 D78 -2.37601 -0.00143 -0.00532 -0.02186 -0.02728 -2.40328 D79 1.77763 0.00108 0.00318 0.00009 0.00332 1.78095 D80 0.32267 0.00026 -0.00005 0.01140 0.01140 0.33406 D81 2.37644 0.00142 0.00530 0.02169 0.02709 2.40353 D82 -1.77719 -0.00108 -0.00320 -0.00026 -0.00350 -1.78069 Item Value Threshold Converged? Maximum Force 0.005149 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.056279 0.001800 NO RMS Displacement 0.008384 0.001200 NO Predicted change in Energy=-3.510582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572175 -0.729325 -0.007034 2 6 0 -0.348660 -0.104398 0.632250 3 6 0 -0.348930 -2.693895 0.630710 4 6 0 -1.572304 -2.067953 -0.007842 5 1 0 -2.377189 -0.120735 -0.409902 6 1 0 -2.377441 -2.675900 -0.411431 7 6 0 -0.248247 -0.622787 2.093233 8 1 0 0.662155 -0.224031 2.548676 9 1 0 -1.090158 -0.230797 2.669959 10 6 0 -0.248401 -2.177253 2.092318 11 1 0 0.661954 -2.576716 2.547224 12 1 0 -1.090375 -2.569752 2.668603 13 1 0 -0.374745 -3.785670 0.604800 14 1 0 -0.374223 0.987415 0.607623 15 6 0 0.873882 -2.174748 -0.167251 16 1 0 0.846015 -2.581351 -1.181516 17 6 0 0.873982 -0.622855 -0.166434 18 1 0 0.845889 -0.215181 -1.180262 19 8 0 2.130551 -2.546137 0.404935 20 8 0 2.130851 -0.252246 0.405751 21 6 0 2.733047 -1.399464 0.971129 22 1 0 3.801068 -1.399483 0.726051 23 1 0 2.608317 -1.399882 2.065422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515325 0.000000 3 C 2.400537 2.589498 0.000000 4 C 1.338628 2.400536 1.515320 0.000000 5 H 1.086615 2.280631 3.437711 2.145029 0.000000 6 H 2.145028 3.437710 2.280622 1.086614 2.555165 7 C 2.485007 1.553474 2.537439 2.873351 3.324175 8 H 3.432086 2.169965 3.286505 3.863760 4.242814 9 H 2.765351 2.172109 3.282500 3.283021 3.339777 10 C 2.873352 2.537436 1.553487 2.485023 3.875837 11 H 3.863732 3.286461 2.169941 3.432071 4.900289 12 H 3.283038 3.282506 2.172132 2.765396 4.138933 13 H 3.339075 3.681467 1.092388 2.181749 4.297807 14 H 2.181763 1.092389 3.681469 3.339082 2.505040 15 C 2.845718 2.533803 1.549686 2.453700 3.853220 16 H 3.264514 3.294282 2.173643 2.736669 4.127840 17 C 2.453656 1.549692 2.533803 2.845659 3.298714 18 H 2.736393 2.173573 3.294122 3.264199 3.315208 19 O 4.144962 3.487155 2.494120 3.756353 5.183267 20 O 3.756381 2.494220 3.487344 4.145022 4.583122 21 C 4.465515 3.359904 3.360062 4.465569 5.445815 22 H 5.464272 4.348136 4.348227 5.464300 6.410651 23 H 4.713941 3.532134 3.532447 4.714057 5.711280 6 7 8 9 10 6 H 0.000000 7 C 3.875833 0.000000 8 H 4.900311 1.093283 0.000000 9 H 4.138912 1.093198 1.756519 0.000000 10 C 3.324187 1.554466 2.202829 2.197935 0.000000 11 H 4.242805 2.202819 2.352686 2.930580 1.093278 12 H 3.339823 2.197931 2.930555 2.338955 1.093197 13 H 2.505016 3.497894 4.187970 4.172987 2.194465 14 H 4.297817 2.194461 2.511846 2.499967 3.497896 15 C 3.298769 2.962692 3.350580 3.960576 2.522930 16 H 3.315516 3.969555 4.416458 4.909963 3.475490 17 C 3.853150 2.522993 2.752409 3.472274 2.962745 18 H 4.127481 3.475493 3.733473 4.309609 3.969506 19 O 4.583153 3.494039 3.484823 4.567724 2.939856 20 O 5.183298 2.940239 2.598075 3.937258 3.494424 21 C 5.445902 3.278790 2.856378 4.343812 3.278880 22 H 6.410701 4.343892 3.815288 5.391540 4.343940 23 H 5.711463 2.960509 2.324588 3.925678 2.960721 11 12 13 14 15 11 H 0.000000 12 H 1.756541 0.000000 13 H 2.511837 2.499973 0.000000 14 H 4.187929 4.173002 4.773086 0.000000 15 C 2.752247 3.472233 2.179496 3.486756 0.000000 16 H 3.733283 4.309659 2.476200 4.174457 1.093086 17 C 3.350592 3.960623 3.486763 2.179484 1.551892 18 H 4.416428 4.909876 4.174301 2.476175 2.206100 19 O 2.597521 3.936892 2.802302 4.336008 1.429876 20 O 3.485215 4.568109 4.336210 2.802304 2.367343 21 C 2.856471 4.343909 3.935295 3.935029 2.313756 22 H 3.815309 5.391591 4.811029 4.810859 3.157126 23 H 2.324952 3.925907 4.089507 4.088999 2.931469 16 17 18 19 20 16 H 0.000000 17 C 2.206100 0.000000 18 H 2.366171 1.093085 0.000000 19 O 2.041593 2.367371 3.097833 0.000000 20 O 3.097571 1.429849 2.041553 2.293891 0.000000 21 C 3.097034 2.313719 3.097156 1.413660 1.413648 22 H 3.710520 3.157137 3.710753 2.051477 2.051431 23 H 3.878683 2.931360 3.878677 2.073494 2.073535 21 22 23 21 C 0.000000 22 H 1.095779 0.000000 23 H 1.101379 1.793479 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 -2.020892 0.669572 -0.663885 2 6 0 -0.796156 1.294769 -0.027209 3 6 0 -0.796317 -1.294729 -0.027868 4 6 0 -2.020965 -0.669056 -0.664238 5 1 0 -2.826719 1.277990 -1.065385 6 1 0 -2.826863 -1.277175 -1.066044 7 6 0 -0.692863 0.776880 1.433752 8 1 0 0.218412 1.175830 1.887277 9 1 0 -1.533661 1.169031 2.011990 10 6 0 -0.692951 -0.777586 1.433365 11 1 0 0.218309 -1.176855 1.886625 12 1 0 -1.533779 -1.169924 2.011430 13 1 0 -0.822135 -2.386514 -0.053356 14 1 0 -0.821814 2.386572 -0.052157 15 6 0 0.424909 -0.775801 -0.828396 16 1 0 0.395076 -1.182750 -1.842466 17 6 0 0.424943 0.776092 -0.828107 18 1 0 0.394850 1.183420 -1.842016 19 8 0 1.682712 -1.146943 -0.258543 20 8 0 1.682914 1.146949 -0.258507 21 6 0 2.286264 -0.000051 0.306081 22 1 0 3.353804 -0.000108 0.058915 23 1 0 2.163676 -0.000102 1.400616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122300 1.1834862 1.0840920 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.2170878439 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= 225 RedAO= T EigKep= 6.90D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc115_exoofb3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000111 -0.000485 -0.000018 Ang= 0.06 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=329172976. 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) = -500.601649052 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.000004481 0.001041970 0.000237742 2 6 -0.001104869 -0.000632462 -0.000428947 3 6 -0.001107380 0.000635973 -0.000425213 4 6 0.000003560 -0.001040658 0.000236691 5 1 0.000142936 -0.000421975 0.000022671 6 1 0.000142385 0.000421932 0.000022587 7 6 -0.000142813 -0.000281884 -0.000132016 8 1 0.000393653 0.000112627 0.000209354 9 1 -0.000348891 -0.000000125 0.000076472 10 6 -0.000144431 0.000282843 -0.000137198 11 1 0.000393606 -0.000114018 0.000212379 12 1 -0.000348608 -0.000001265 0.000076293 13 1 0.000153759 -0.000626908 0.000175207 14 1 0.000152046 0.000625906 0.000175900 15 6 0.000855598 -0.001308904 0.000979029 16 1 0.000101211 -0.000271758 -0.000624853 17 6 0.000845812 0.001302828 0.000968317 18 1 0.000105421 0.000270299 -0.000625491 19 8 -0.000575432 0.001330576 -0.000636863 20 8 -0.000575488 -0.001322336 -0.000623102 21 6 0.000247909 -0.000003358 -0.000630903 22 1 0.000819702 -0.000001347 0.000057667 23 1 -0.000014169 0.000002046 0.000814278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001330576 RMS 0.000572083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851912 RMS 0.000281100 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.62D-04 DEPred=-3.51D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.63D-02 DXNew= 8.4853D-01 2.5894D-01 Trust test= 1.03D+00 RLast= 8.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01127 0.01275 0.01608 Eigenvalues --- 0.01830 0.01965 0.02789 0.03132 0.03617 Eigenvalues --- 0.04187 0.04409 0.04462 0.04930 0.04962 Eigenvalues --- 0.05196 0.05205 0.05543 0.06548 0.06889 Eigenvalues --- 0.07434 0.07645 0.07759 0.07800 0.08198 Eigenvalues --- 0.08421 0.08734 0.08847 0.10176 0.10267 Eigenvalues --- 0.11828 0.12033 0.12235 0.14980 0.15985 Eigenvalues --- 0.16304 0.19026 0.20825 0.23683 0.24185 Eigenvalues --- 0.25527 0.25784 0.27258 0.27758 0.27803 Eigenvalues --- 0.30069 0.32661 0.32904 0.32939 0.32943 Eigenvalues --- 0.33106 0.33159 0.33256 0.33287 0.33747 Eigenvalues --- 0.34422 0.35746 0.36091 0.36217 0.36673 Eigenvalues --- 0.38224 0.39332 0.51295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.62021594D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04067 -0.04067 Iteration 1 RMS(Cart)= 0.00449822 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86355 -0.00027 -0.00025 -0.00098 -0.00123 2.86232 R2 2.52964 0.00053 0.00018 0.00117 0.00135 2.53099 R3 2.05340 -0.00035 0.00005 -0.00082 -0.00078 2.05263 R4 2.93564 0.00017 0.00019 0.00072 0.00090 2.93654 R5 2.06432 0.00062 -0.00004 0.00165 0.00161 2.06593 R6 2.92849 0.00079 -0.00002 0.00289 0.00287 2.93136 R7 2.86354 -0.00027 -0.00025 -0.00097 -0.00122 2.86232 R8 2.93567 0.00017 0.00019 0.00070 0.00089 2.93656 R9 2.06431 0.00062 -0.00004 0.00165 0.00161 2.06592 R10 2.92848 0.00079 -0.00002 0.00290 0.00288 2.93136 R11 2.05340 -0.00035 0.00005 -0.00082 -0.00077 2.05263 R12 2.06601 0.00046 -0.00010 0.00116 0.00105 2.06706 R13 2.06585 0.00031 -0.00007 0.00073 0.00066 2.06651 R14 2.93752 -0.00007 0.00012 -0.00027 -0.00015 2.93737 R15 2.06600 0.00046 -0.00010 0.00116 0.00106 2.06705 R16 2.06584 0.00031 -0.00007 0.00073 0.00067 2.06651 R17 2.06563 0.00068 -0.00003 0.00186 0.00183 2.06746 R18 2.93265 0.00080 0.00019 0.00303 0.00322 2.93587 R19 2.70207 -0.00045 -0.00061 -0.00181 -0.00242 2.69965 R20 2.06563 0.00068 -0.00003 0.00186 0.00183 2.06746 R21 2.70202 -0.00044 -0.00061 -0.00178 -0.00239 2.69963 R22 2.67143 -0.00019 -0.00061 -0.00130 -0.00191 2.66952 R23 2.67141 -0.00018 -0.00061 -0.00130 -0.00191 2.66950 R24 2.07072 0.00079 0.00016 0.00244 0.00259 2.07332 R25 2.08130 0.00081 0.00028 0.00269 0.00297 2.08427 A1 1.99625 0.00005 0.00010 0.00031 0.00040 1.99666 A2 2.12188 0.00026 0.00036 0.00229 0.00264 2.12453 A3 2.16492 -0.00030 -0.00046 -0.00258 -0.00303 2.16189 A4 1.88739 -0.00024 0.00002 -0.00148 -0.00146 1.88593 A5 1.96468 0.00014 0.00012 0.00197 0.00209 1.96677 A6 1.85628 0.00005 -0.00021 0.00029 0.00009 1.85637 A7 1.93503 -0.00005 0.00002 -0.00151 -0.00149 1.93354 A8 1.89870 0.00019 -0.00002 0.00117 0.00115 1.89985 A9 1.91901 -0.00010 0.00005 -0.00038 -0.00033 1.91869 A10 1.88740 -0.00024 0.00002 -0.00149 -0.00147 1.88594 A11 1.96467 0.00014 0.00012 0.00198 0.00210 1.96678 A12 1.85634 0.00005 -0.00021 0.00026 0.00006 1.85640 A13 1.93502 -0.00005 0.00002 -0.00151 -0.00149 1.93353 A14 1.89863 0.00019 -0.00001 0.00121 0.00119 1.89982 A15 1.91904 -0.00010 0.00005 -0.00039 -0.00034 1.91870 A16 1.99626 0.00005 0.00010 0.00030 0.00040 1.99666 A17 2.16492 -0.00030 -0.00046 -0.00257 -0.00303 2.16189 A18 2.12188 0.00026 0.00036 0.00229 0.00265 2.12453 A19 1.90064 0.00003 -0.00020 0.00085 0.00065 1.90129 A20 1.90362 -0.00006 0.00018 -0.00099 -0.00080 1.90282 A21 1.91042 0.00009 0.00004 0.00031 0.00035 1.91078 A22 1.86581 0.00007 0.00020 0.00113 0.00133 1.86714 A23 1.94449 -0.00008 -0.00015 0.00018 0.00002 1.94452 A24 1.93779 -0.00005 -0.00007 -0.00146 -0.00152 1.93626 A25 1.91042 0.00009 0.00004 0.00032 0.00036 1.91078 A26 1.90060 0.00003 -0.00020 0.00087 0.00068 1.90127 A27 1.90364 -0.00006 0.00018 -0.00100 -0.00082 1.90282 A28 1.94449 -0.00008 -0.00015 0.00018 0.00003 1.94452 A29 1.93778 -0.00005 -0.00007 -0.00146 -0.00153 1.93626 A30 1.86586 0.00007 0.00020 0.00111 0.00131 1.86716 A31 1.91034 -0.00011 -0.00010 -0.00099 -0.00108 1.90926 A32 1.91217 -0.00014 0.00005 -0.00055 -0.00049 1.91168 A33 1.98278 0.00069 -0.00011 0.00569 0.00558 1.98836 A34 1.95246 0.00016 -0.00029 -0.00114 -0.00143 1.95103 A35 1.87245 -0.00017 0.00054 -0.00124 -0.00071 1.87174 A36 1.83327 -0.00041 -0.00010 -0.00177 -0.00187 1.83140 A37 1.91216 -0.00014 0.00005 -0.00055 -0.00049 1.91167 A38 1.91024 -0.00011 -0.00009 -0.00093 -0.00103 1.90921 A39 1.98292 0.00068 -0.00011 0.00562 0.00551 1.98843 A40 1.95246 0.00016 -0.00029 -0.00113 -0.00143 1.95104 A41 1.83326 -0.00041 -0.00010 -0.00177 -0.00187 1.83139 A42 1.87243 -0.00017 0.00053 -0.00124 -0.00071 1.87172 A43 1.90092 0.00085 -0.00009 0.00376 0.00366 1.90458 A44 1.90091 0.00085 -0.00009 0.00376 0.00367 1.90458 A45 1.89286 -0.00083 0.00022 -0.00321 -0.00299 1.88988 A46 1.90266 0.00034 0.00029 0.00268 0.00297 1.90563 A47 1.92769 0.00016 0.00026 0.00036 0.00061 1.92830 A48 1.90261 0.00035 0.00029 0.00269 0.00299 1.90560 A49 1.92776 0.00015 0.00025 0.00032 0.00058 1.92834 A50 1.90985 -0.00017 -0.00129 -0.00276 -0.00405 1.90580 D1 -1.00829 -0.00003 0.00013 -0.00047 -0.00034 -1.00863 D2 3.13115 0.00011 0.00002 0.00119 0.00120 3.13235 D3 1.02855 0.00011 0.00002 0.00031 0.00033 1.02888 D4 2.11685 -0.00006 -0.00010 0.00077 0.00067 2.11752 D5 -0.02690 0.00007 -0.00022 0.00243 0.00221 -0.02469 D6 -2.12950 0.00008 -0.00022 0.00155 0.00133 -2.12816 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 3.12466 -0.00003 -0.00024 0.00134 0.00110 3.12576 D9 -3.12465 0.00003 0.00024 -0.00136 -0.00112 -3.12577 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 3.08613 0.00002 -0.00045 0.00134 0.00089 3.08702 D12 -1.16675 0.00009 -0.00022 0.00261 0.00239 -1.16435 D13 0.95650 0.00004 -0.00016 0.00039 0.00023 0.95673 D14 -1.03536 0.00001 -0.00027 0.00183 0.00155 -1.03380 D15 0.99495 0.00007 -0.00004 0.00310 0.00305 0.99800 D16 3.11820 0.00002 0.00001 0.00088 0.00089 3.11909 D17 1.07694 -0.00002 -0.00021 0.00117 0.00096 1.07791 D18 3.10725 0.00005 0.00002 0.00244 0.00246 3.10971 D19 -1.05269 0.00000 0.00008 0.00022 0.00030 -1.05238 D20 -0.97557 0.00001 0.00002 0.00027 0.00030 -0.97527 D21 1.17120 0.00004 -0.00036 -0.00210 -0.00247 1.16873 D22 -3.01966 0.00020 0.00018 -0.00064 -0.00046 -3.02012 D23 1.05370 -0.00014 -0.00007 -0.00072 -0.00079 1.05291 D24 -3.08273 -0.00011 -0.00046 -0.00309 -0.00355 -3.08628 D25 -0.99040 0.00004 0.00009 -0.00163 -0.00155 -0.99194 D26 -3.10739 -0.00014 -0.00002 -0.00207 -0.00209 -3.10948 D27 -0.96062 -0.00010 -0.00041 -0.00445 -0.00486 -0.96548 D28 1.13171 0.00005 0.00013 -0.00299 -0.00285 1.12885 D29 1.00825 0.00003 -0.00013 0.00051 0.00037 1.00862 D30 -2.11685 0.00006 0.00010 -0.00077 -0.00067 -2.11751 D31 -3.13120 -0.00011 -0.00002 -0.00115 -0.00117 -3.13237 D32 0.02688 -0.00007 0.00022 -0.00243 -0.00221 0.02468 D33 -1.02854 -0.00011 -0.00002 -0.00030 -0.00032 -1.02886 D34 2.12955 -0.00008 0.00022 -0.00158 -0.00136 2.12819 D35 -0.95648 -0.00004 0.00016 -0.00040 -0.00025 -0.95672 D36 -3.08607 -0.00002 0.00044 -0.00138 -0.00093 -3.08700 D37 1.16677 -0.00009 0.00022 -0.00263 -0.00241 1.16436 D38 -3.11816 -0.00003 -0.00002 -0.00090 -0.00092 -3.11908 D39 1.03543 -0.00001 0.00027 -0.00187 -0.00160 1.03383 D40 -0.99491 -0.00007 0.00004 -0.00312 -0.00308 -0.99800 D41 1.05274 0.00000 -0.00008 -0.00025 -0.00033 1.05241 D42 -1.07685 0.00002 0.00020 -0.00122 -0.00102 -1.07787 D43 -3.10719 -0.00005 -0.00003 -0.00248 -0.00250 -3.10969 D44 -1.17147 -0.00004 0.00038 0.00225 0.00263 -1.16884 D45 0.97536 -0.00001 -0.00001 -0.00017 -0.00018 0.97518 D46 3.01938 -0.00020 -0.00017 0.00079 0.00062 3.02000 D47 3.08245 0.00011 0.00047 0.00325 0.00372 3.08617 D48 -1.05390 0.00014 0.00008 0.00083 0.00091 -1.05299 D49 0.99011 -0.00005 -0.00007 0.00179 0.00171 0.99182 D50 0.96038 0.00010 0.00042 0.00459 0.00501 0.96540 D51 3.10722 0.00014 0.00003 0.00217 0.00220 3.10942 D52 -1.13195 -0.00005 -0.00012 0.00312 0.00300 -1.12895 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D54 2.10304 0.00005 -0.00032 0.00142 0.00111 2.10414 D55 -2.10257 0.00005 -0.00021 0.00197 0.00176 -2.10081 D56 -2.10312 -0.00005 0.00032 -0.00138 -0.00106 -2.10418 D57 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D58 2.07750 0.00000 0.00011 0.00059 0.00070 2.07820 D59 2.10254 -0.00005 0.00021 -0.00195 -0.00174 2.10080 D60 -2.07760 0.00000 -0.00010 -0.00053 -0.00063 -2.07823 D61 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D62 0.00014 0.00000 -0.00001 -0.00008 -0.00008 0.00006 D63 -2.12142 0.00013 0.00027 0.00223 0.00250 -2.11892 D64 2.13616 0.00049 -0.00016 0.00529 0.00512 2.14128 D65 2.12183 -0.00014 -0.00029 -0.00246 -0.00274 2.11909 D66 0.00027 0.00000 -0.00001 -0.00015 -0.00016 0.00012 D67 -2.02533 0.00036 -0.00044 0.00290 0.00246 -2.02287 D68 -2.13572 -0.00050 0.00015 -0.00552 -0.00536 -2.14108 D69 2.02591 -0.00036 0.00042 -0.00321 -0.00278 2.02313 D70 0.00030 0.00000 -0.00001 -0.00015 -0.00016 0.00014 D71 -1.88996 0.00007 0.00030 -0.00212 -0.00181 -1.89178 D72 2.27952 -0.00010 0.00012 -0.00358 -0.00346 2.27606 D73 0.19949 0.00001 0.00025 -0.00077 -0.00053 0.19896 D74 1.88953 -0.00006 -0.00029 0.00234 0.00205 1.89158 D75 -0.19999 0.00000 -0.00023 0.00102 0.00079 -0.19919 D76 -2.28001 0.00010 -0.00010 0.00382 0.00372 -2.27629 D77 -0.33385 0.00015 -0.00047 0.00209 0.00162 -0.33224 D78 -2.40328 0.00002 -0.00111 -0.00083 -0.00194 -2.40522 D79 1.78095 -0.00009 0.00013 0.00067 0.00080 1.78175 D80 0.33406 -0.00015 0.00046 -0.00220 -0.00173 0.33233 D81 2.40353 -0.00002 0.00110 0.00071 0.00181 2.40534 D82 -1.78069 0.00009 -0.00014 -0.00079 -0.00094 -1.78163 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.025940 0.001800 NO RMS Displacement 0.004496 0.001200 NO Predicted change in Energy=-3.084824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571662 -0.728991 -0.006704 2 6 0 -0.349713 -0.103749 0.633727 3 6 0 -0.349940 -2.694529 0.632223 4 6 0 -1.571778 -2.068332 -0.007481 5 1 0 -2.377065 -0.123379 -0.412167 6 1 0 -2.377288 -2.673335 -0.413639 7 6 0 -0.253091 -0.622797 2.095239 8 1 0 0.656083 -0.223797 2.554248 9 1 0 -1.098273 -0.232242 2.668812 10 6 0 -0.253221 -2.177186 2.094341 11 1 0 0.655896 -2.576866 2.552862 12 1 0 -1.098467 -2.568257 2.667466 13 1 0 -0.374638 -3.787226 0.608201 14 1 0 -0.374215 0.988980 0.610957 15 6 0 0.875266 -2.175583 -0.165154 16 1 0 0.845895 -2.581062 -1.180868 17 6 0 0.875376 -0.621985 -0.164297 18 1 0 0.845944 -0.215373 -1.179555 19 8 0 2.133748 -2.544084 0.401690 20 8 0 2.133983 -0.254301 0.402774 21 6 0 2.740534 -1.399516 0.965027 22 1 0 3.809449 -1.399486 0.717715 23 1 0 2.622044 -1.400047 2.061594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514675 0.000000 3 C 2.400869 2.590781 0.000000 4 C 1.339342 2.400871 1.514673 0.000000 5 H 1.086204 2.281323 3.436685 2.143619 0.000000 6 H 2.143619 3.436686 2.281320 1.086204 2.549957 7 C 2.483561 1.553952 2.538084 2.872271 3.323819 8 H 3.431697 2.171276 3.287975 3.863694 4.243782 9 H 2.762109 2.172193 3.281852 3.279936 3.337603 10 C 2.872272 2.538079 1.553958 2.483566 3.874457 11 H 3.863682 3.287955 2.171268 3.431691 4.899985 12 H 3.279939 3.281848 2.172199 2.762117 4.134777 13 H 3.341224 3.683650 1.093240 2.183302 4.298214 14 H 2.183303 1.093241 3.683651 3.341225 2.509091 15 C 2.846961 2.535997 1.551208 2.454463 3.853597 16 H 3.263956 3.295348 2.174902 2.735849 4.125358 17 C 2.454441 1.551211 2.535997 2.846942 3.299761 18 H 2.735727 2.174867 3.295284 3.263831 3.314383 19 O 4.146253 3.489507 2.498897 3.758283 5.183591 20 O 3.758299 2.498951 3.489590 4.146286 4.585938 21 C 4.470895 3.367254 3.367320 4.470920 5.451147 22 H 5.470896 4.357134 4.357173 5.470911 6.417011 23 H 4.723912 3.542674 3.542806 4.723963 5.721929 6 7 8 9 10 6 H 0.000000 7 C 3.874454 0.000000 8 H 4.899993 1.093840 0.000000 9 H 4.134770 1.093550 1.758112 0.000000 10 C 3.323822 1.554389 2.203197 2.197029 0.000000 11 H 4.243778 2.203194 2.353070 2.930498 1.093838 12 H 3.337609 2.197025 2.930487 2.336015 1.093549 13 H 2.509088 3.498523 4.188975 4.172251 2.194444 14 H 4.298215 2.194445 2.511717 2.500082 3.498525 15 C 3.299790 2.965419 3.354498 3.962675 2.525629 16 H 3.314523 3.971832 4.420840 4.910884 3.478242 17 C 3.853574 2.525656 2.756289 3.474722 2.965438 18 H 4.125219 3.478240 3.738637 4.311635 3.971809 19 O 4.585948 3.500922 3.492955 4.574977 2.949120 20 O 5.183612 2.949297 2.610357 3.947518 3.501090 21 C 5.451187 3.292789 2.872782 4.359111 3.292824 22 H 6.417037 4.359478 3.833904 5.408786 4.359496 23 H 5.722008 2.978532 2.343347 3.946295 2.978619 11 12 13 14 15 11 H 0.000000 12 H 1.758124 0.000000 13 H 2.511708 2.500077 0.000000 14 H 4.188960 4.172254 4.776207 0.000000 15 C 2.756223 3.474701 2.181222 3.489700 0.000000 16 H 3.738564 4.311657 2.478972 4.176662 1.094053 17 C 3.354502 3.962690 3.489705 2.181216 1.553598 18 H 4.420827 4.910842 4.176605 2.478949 2.207327 19 O 2.610108 3.947346 2.807143 4.337766 1.428595 20 O 3.493126 4.575146 4.337850 2.807160 2.366059 21 C 2.872818 4.359149 3.941164 3.941058 2.314911 22 H 3.833912 5.408807 4.818700 4.818631 3.160888 23 H 2.343499 3.946391 4.097692 4.097483 2.934467 16 17 18 19 20 16 H 0.000000 17 C 2.207322 0.000000 18 H 2.365690 1.094052 0.000000 19 O 2.040692 2.366074 3.095427 0.000000 20 O 3.095305 1.428584 2.040669 2.289783 0.000000 21 C 3.096866 2.314895 3.096918 1.412647 1.412639 22 H 3.712599 3.160891 3.712697 2.053764 2.053734 23 H 3.881117 2.934420 3.881112 2.074255 2.074276 21 22 23 21 C 0.000000 22 H 1.097152 0.000000 23 H 1.102950 1.793304 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 -2.018825 0.669784 -0.669768 2 6 0 -0.797660 1.295400 -0.028206 3 6 0 -0.797729 -1.295381 -0.028502 4 6 0 -2.018860 -0.669557 -0.669920 5 1 0 -2.823792 1.275158 -1.076450 6 1 0 -2.823860 -1.274799 -1.076733 7 6 0 -0.702708 0.777038 1.433659 8 1 0 0.205907 1.176308 1.893540 9 1 0 -1.548580 1.167810 2.006066 10 6 0 -0.702743 -0.777350 1.433486 11 1 0 0.205865 -1.176762 1.893251 12 1 0 -1.548632 -1.168206 2.005809 13 1 0 -0.822332 -2.388091 -0.052043 14 1 0 -0.822201 2.388116 -0.051514 15 6 0 0.428373 -0.776732 -0.824695 16 1 0 0.400208 -1.182687 -1.840253 17 6 0 0.428388 0.776866 -0.824562 18 1 0 0.400113 1.183003 -1.840043 19 8 0 1.686217 -1.144892 -0.256215 20 8 0 1.686312 1.144891 -0.256198 21 6 0 2.292277 -0.000025 0.307295 22 1 0 3.361479 -0.000045 0.061226 23 1 0 2.172512 -0.000051 1.403723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0123627 1.1802810 1.0817082 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8483225123 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= 225 RedAO= T EigKep= 6.96D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc115_exoofb3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000058 0.001391 -0.000010 Ang= 0.16 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=329172976. 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) = -500.601675038 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 0.000098410 0.000008981 0.000014890 2 6 -0.000167992 -0.000124595 -0.000056372 3 6 -0.000169420 0.000126388 -0.000054181 4 6 0.000099299 -0.000008558 0.000014133 5 1 0.000055616 -0.000050703 0.000019716 6 1 0.000055405 0.000050750 0.000019342 7 6 0.000080020 -0.000167705 -0.000139770 8 1 0.000130745 0.000009597 0.000077082 9 1 -0.000036492 0.000068912 0.000021688 10 6 0.000078554 0.000168270 -0.000142285 11 1 0.000130609 -0.000010177 0.000078491 12 1 -0.000036219 -0.000069769 0.000022129 13 1 0.000030266 -0.000080287 0.000042440 14 1 0.000029777 0.000080081 0.000043142 15 6 0.000189019 -0.000353258 0.000081715 16 1 0.000015950 -0.000119207 -0.000053508 17 6 0.000185756 0.000351043 0.000076852 18 1 0.000017430 0.000117631 -0.000054376 19 8 -0.000262632 -0.000242276 -0.000161802 20 8 -0.000264216 0.000246915 -0.000154535 21 6 -0.000016966 -0.000002152 0.000545998 22 1 -0.000102002 -0.000001155 -0.000266065 23 1 -0.000140917 0.000001272 0.000025276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545998 RMS 0.000141800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350448 RMS 0.000090305 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.60D-05 DEPred=-3.08D-05 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 8.4853D-01 7.5327D-02 Trust test= 8.42D-01 RLast= 2.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01122 0.01276 0.01609 Eigenvalues --- 0.01827 0.01991 0.02939 0.03132 0.03612 Eigenvalues --- 0.04190 0.04417 0.04514 0.04909 0.04932 Eigenvalues --- 0.05186 0.05197 0.05691 0.06541 0.06901 Eigenvalues --- 0.07433 0.07645 0.07760 0.07809 0.08080 Eigenvalues --- 0.08173 0.08854 0.09443 0.10260 0.10282 Eigenvalues --- 0.11816 0.12000 0.12220 0.14554 0.15987 Eigenvalues --- 0.16323 0.19030 0.21003 0.24088 0.24197 Eigenvalues --- 0.25578 0.25787 0.27742 0.27805 0.28267 Eigenvalues --- 0.30294 0.32523 0.32904 0.32939 0.32946 Eigenvalues --- 0.33047 0.33133 0.33159 0.33287 0.33460 Eigenvalues --- 0.33864 0.35282 0.36081 0.36217 0.36239 Eigenvalues --- 0.38397 0.39334 0.51114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.84555951D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85459 0.16048 -0.01507 Iteration 1 RMS(Cart)= 0.00203530 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00011 0.00009 -0.00054 -0.00046 2.86187 R2 2.53099 0.00003 -0.00013 -0.00001 -0.00013 2.53085 R3 2.05263 -0.00008 0.00013 -0.00035 -0.00022 2.05241 R4 2.93654 -0.00003 -0.00006 -0.00001 -0.00008 2.93647 R5 2.06593 0.00008 -0.00025 0.00053 0.00028 2.06621 R6 2.93136 -0.00020 -0.00043 0.00019 -0.00024 2.93112 R7 2.86232 -0.00011 0.00008 -0.00054 -0.00045 2.86186 R8 2.93656 -0.00003 -0.00006 -0.00002 -0.00008 2.93648 R9 2.06592 0.00008 -0.00025 0.00053 0.00028 2.06621 R10 2.93136 -0.00020 -0.00043 0.00019 -0.00024 2.93112 R11 2.05263 -0.00008 0.00013 -0.00035 -0.00022 2.05241 R12 2.06706 0.00014 -0.00019 0.00063 0.00044 2.06750 R13 2.06651 0.00006 -0.00012 0.00032 0.00020 2.06671 R14 2.93737 -0.00008 0.00007 -0.00035 -0.00028 2.93709 R15 2.06705 0.00015 -0.00019 0.00064 0.00044 2.06750 R16 2.06651 0.00006 -0.00012 0.00032 0.00020 2.06670 R17 2.06746 0.00009 -0.00028 0.00062 0.00034 2.06780 R18 2.93587 0.00035 -0.00040 0.00220 0.00180 2.93768 R19 2.69965 -0.00035 0.00012 -0.00085 -0.00073 2.69892 R20 2.06746 0.00009 -0.00028 0.00062 0.00034 2.06780 R21 2.69963 -0.00035 0.00012 -0.00084 -0.00072 2.69891 R22 2.66952 0.00020 0.00005 0.00029 0.00034 2.66985 R23 2.66950 0.00020 0.00005 0.00029 0.00034 2.66984 R24 2.07332 -0.00004 -0.00032 0.00035 0.00003 2.07335 R25 2.08427 0.00004 -0.00033 0.00056 0.00023 2.08451 A1 1.99666 0.00002 -0.00002 0.00017 0.00015 1.99680 A2 2.12453 0.00000 -0.00025 0.00040 0.00015 2.12468 A3 2.16189 -0.00002 0.00027 -0.00056 -0.00029 2.16160 A4 1.88593 0.00004 0.00022 0.00041 0.00063 1.88656 A5 1.96677 0.00004 -0.00026 0.00079 0.00053 1.96731 A6 1.85637 0.00002 -0.00009 0.00045 0.00037 1.85674 A7 1.93354 0.00000 0.00022 -0.00064 -0.00041 1.93313 A8 1.89985 -0.00010 -0.00017 -0.00088 -0.00106 1.89880 A9 1.91869 0.00000 0.00007 -0.00014 -0.00008 1.91861 A10 1.88594 0.00004 0.00022 0.00041 0.00063 1.88656 A11 1.96678 0.00004 -0.00026 0.00080 0.00053 1.96731 A12 1.85640 0.00002 -0.00009 0.00044 0.00035 1.85675 A13 1.93353 0.00000 0.00022 -0.00063 -0.00041 1.93312 A14 1.89982 -0.00010 -0.00018 -0.00086 -0.00104 1.89878 A15 1.91870 0.00000 0.00007 -0.00015 -0.00008 1.91861 A16 1.99666 0.00002 -0.00002 0.00017 0.00015 1.99680 A17 2.16189 -0.00002 0.00027 -0.00057 -0.00030 2.16159 A18 2.12453 0.00000 -0.00025 0.00041 0.00015 2.12468 A19 1.90129 0.00002 -0.00017 0.00038 0.00021 1.90150 A20 1.90282 -0.00004 0.00019 -0.00049 -0.00030 1.90252 A21 1.91078 0.00003 -0.00004 0.00014 0.00011 1.91088 A22 1.86714 0.00000 -0.00012 0.00011 -0.00001 1.86713 A23 1.94452 -0.00001 -0.00006 -0.00029 -0.00034 1.94417 A24 1.93626 -0.00001 0.00020 0.00013 0.00033 1.93659 A25 1.91078 0.00003 -0.00004 0.00014 0.00011 1.91088 A26 1.90127 0.00002 -0.00017 0.00039 0.00022 1.90149 A27 1.90282 -0.00004 0.00019 -0.00049 -0.00030 1.90252 A28 1.94452 -0.00001 -0.00006 -0.00028 -0.00034 1.94417 A29 1.93626 -0.00001 0.00020 0.00014 0.00033 1.93659 A30 1.86716 0.00000 -0.00012 0.00010 -0.00002 1.86714 A31 1.90926 0.00007 0.00012 0.00029 0.00041 1.90967 A32 1.91168 -0.00003 0.00009 -0.00034 -0.00025 1.91142 A33 1.98836 -0.00017 -0.00085 -0.00034 -0.00119 1.98717 A34 1.95103 0.00001 0.00010 0.00088 0.00099 1.95201 A35 1.87174 0.00003 0.00030 -0.00008 0.00023 1.87197 A36 1.83140 0.00009 0.00024 -0.00040 -0.00017 1.83124 A37 1.91167 -0.00002 0.00009 -0.00034 -0.00025 1.91142 A38 1.90921 0.00007 0.00012 0.00032 0.00043 1.90964 A39 1.98843 -0.00017 -0.00084 -0.00038 -0.00122 1.98721 A40 1.95104 0.00001 0.00010 0.00088 0.00098 1.95202 A41 1.83139 0.00009 0.00023 -0.00040 -0.00016 1.83123 A42 1.87172 0.00004 0.00030 -0.00007 0.00024 1.87196 A43 1.90458 -0.00020 -0.00057 0.00028 -0.00029 1.90429 A44 1.90458 -0.00020 -0.00057 0.00028 -0.00029 1.90429 A45 1.88988 0.00019 0.00052 -0.00050 0.00001 1.88989 A46 1.90563 -0.00017 -0.00032 -0.00088 -0.00120 1.90443 A47 1.92830 -0.00003 0.00001 0.00039 0.00039 1.92869 A48 1.90560 -0.00017 -0.00033 -0.00086 -0.00119 1.90441 A49 1.92834 -0.00003 0.00001 0.00036 0.00037 1.92871 A50 1.90580 0.00021 0.00011 0.00144 0.00155 1.90735 D1 -1.00863 0.00009 0.00010 0.00060 0.00070 -1.00793 D2 3.13235 0.00004 -0.00017 0.00060 0.00043 3.13278 D3 1.02888 0.00000 -0.00004 0.00001 -0.00003 1.02884 D4 2.11752 0.00006 -0.00014 0.00110 0.00096 2.11848 D5 -0.02469 0.00001 -0.00040 0.00109 0.00069 -0.02400 D6 -2.12816 -0.00003 -0.00028 0.00050 0.00023 -2.12794 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12576 -0.00003 -0.00025 0.00052 0.00027 3.12604 D9 -3.12577 0.00003 0.00025 -0.00052 -0.00027 -3.12604 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08702 -0.00005 -0.00030 -0.00060 -0.00090 3.08613 D12 -1.16435 -0.00006 -0.00043 -0.00053 -0.00095 -1.16531 D13 0.95673 -0.00008 -0.00009 -0.00058 -0.00067 0.95606 D14 -1.03380 0.00002 -0.00033 0.00026 -0.00007 -1.03388 D15 0.99800 0.00001 -0.00046 0.00033 -0.00013 0.99787 D16 3.11909 0.00000 -0.00012 0.00028 0.00015 3.11925 D17 1.07791 -0.00005 -0.00022 -0.00089 -0.00111 1.07680 D18 3.10971 -0.00006 -0.00035 -0.00082 -0.00117 3.10855 D19 -1.05238 -0.00007 -0.00001 -0.00087 -0.00088 -1.05327 D20 -0.97527 0.00003 -0.00003 0.00030 0.00027 -0.97500 D21 1.16873 0.00007 0.00022 0.00139 0.00161 1.17034 D22 -3.02012 0.00004 0.00013 0.00128 0.00141 -3.01871 D23 1.05291 0.00004 0.00009 0.00058 0.00067 1.05358 D24 -3.08628 0.00007 0.00035 0.00166 0.00201 -3.08427 D25 -0.99194 0.00005 0.00026 0.00156 0.00181 -0.99013 D26 -3.10948 -0.00003 0.00030 -0.00085 -0.00056 -3.11004 D27 -0.96548 0.00001 0.00055 0.00023 0.00078 -0.96470 D28 1.12885 -0.00002 0.00046 0.00012 0.00059 1.12944 D29 1.00862 -0.00009 -0.00010 -0.00060 -0.00070 1.00792 D30 -2.11751 -0.00006 0.00014 -0.00110 -0.00096 -2.11847 D31 -3.13237 -0.00004 0.00016 -0.00059 -0.00042 -3.13279 D32 0.02468 -0.00001 0.00040 -0.00109 -0.00068 0.02399 D33 -1.02886 0.00000 0.00004 -0.00002 0.00002 -1.02884 D34 2.12819 0.00003 0.00028 -0.00052 -0.00024 2.12795 D35 -0.95672 0.00008 0.00009 0.00057 0.00066 -0.95606 D36 -3.08700 0.00005 0.00030 0.00058 0.00088 -3.08612 D37 1.16436 0.00006 0.00043 0.00052 0.00095 1.16530 D38 -3.11908 0.00000 0.00013 -0.00029 -0.00017 -3.11925 D39 1.03383 -0.00002 0.00033 -0.00028 0.00005 1.03388 D40 -0.99800 -0.00001 0.00046 -0.00034 0.00012 -0.99788 D41 1.05241 0.00007 0.00002 0.00085 0.00087 1.05327 D42 -1.07787 0.00005 0.00022 0.00086 0.00109 -1.07678 D43 -3.10969 0.00006 0.00035 0.00080 0.00115 -3.10854 D44 -1.16884 -0.00007 -0.00024 -0.00132 -0.00157 -1.17041 D45 0.97518 -0.00003 0.00002 -0.00026 -0.00024 0.97495 D46 3.02000 -0.00004 -0.00015 -0.00121 -0.00136 3.01864 D47 3.08617 -0.00008 -0.00037 -0.00160 -0.00197 3.08420 D48 -1.05299 -0.00004 -0.00010 -0.00054 -0.00064 -1.05363 D49 0.99182 -0.00005 -0.00028 -0.00149 -0.00176 0.99006 D50 0.96540 -0.00001 -0.00057 -0.00018 -0.00075 0.96465 D51 3.10942 0.00003 -0.00031 0.00089 0.00058 3.11000 D52 -1.12895 0.00002 -0.00048 -0.00006 -0.00055 -1.12949 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 2.10414 0.00004 -0.00028 0.00041 0.00013 2.10428 D55 -2.10081 0.00003 -0.00033 0.00044 0.00010 -2.10071 D56 -2.10418 -0.00004 0.00027 -0.00038 -0.00011 -2.10428 D57 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D58 2.07820 -0.00001 -0.00006 0.00005 -0.00001 2.07819 D59 2.10080 -0.00003 0.00033 -0.00042 -0.00009 2.10071 D60 -2.07823 0.00001 0.00005 -0.00002 0.00004 -2.07820 D61 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D62 0.00006 0.00000 0.00001 -0.00003 -0.00002 0.00004 D63 -2.11892 -0.00007 -0.00026 -0.00078 -0.00105 -2.11996 D64 2.14128 -0.00017 -0.00081 -0.00091 -0.00171 2.13957 D65 2.11909 0.00007 0.00029 0.00068 0.00098 2.12007 D66 0.00012 0.00000 0.00002 -0.00007 -0.00005 0.00007 D67 -2.02287 -0.00010 -0.00052 -0.00019 -0.00072 -2.02359 D68 -2.14108 0.00017 0.00084 0.00080 0.00163 -2.13945 D69 2.02313 0.00010 0.00056 0.00005 0.00061 2.02374 D70 0.00014 0.00000 0.00002 -0.00008 -0.00006 0.00008 D71 -1.89178 0.00010 0.00038 0.00213 0.00251 -1.88927 D72 2.27606 0.00010 0.00055 0.00204 0.00258 2.27864 D73 0.19896 0.00003 0.00017 0.00126 0.00142 0.20038 D74 1.89158 -0.00009 -0.00040 -0.00202 -0.00243 1.88915 D75 -0.19919 -0.00003 -0.00020 -0.00112 -0.00132 -0.20052 D76 -2.27629 -0.00010 -0.00058 -0.00191 -0.00248 -2.27877 D77 -0.33224 -0.00008 -0.00041 -0.00198 -0.00239 -0.33462 D78 -2.40522 0.00011 -0.00013 -0.00016 -0.00029 -2.40551 D79 1.78175 -0.00002 -0.00007 -0.00162 -0.00168 1.78007 D80 0.33233 0.00008 0.00042 0.00192 0.00235 0.33468 D81 2.40534 -0.00011 0.00014 0.00009 0.00024 2.40558 D82 -1.78163 0.00002 0.00008 0.00155 0.00163 -1.78000 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012583 0.001800 NO RMS Displacement 0.002036 0.001200 NO Predicted change in Energy=-3.855800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571953 -0.729033 -0.006490 2 6 0 -0.349847 -0.103679 0.632963 3 6 0 -0.350061 -2.694593 0.631473 4 6 0 -1.572061 -2.068303 -0.007263 5 1 0 -2.377597 -0.123757 -0.411660 6 1 0 -2.377805 -2.672981 -0.413128 7 6 0 -0.250778 -0.622863 2.094222 8 1 0 0.659430 -0.224126 2.551966 9 1 0 -1.095025 -0.231932 2.669110 10 6 0 -0.250908 -2.177103 2.093330 11 1 0 0.659236 -2.576516 2.550608 12 1 0 -1.095223 -2.568551 2.667767 13 1 0 -0.374596 -3.787456 0.608044 14 1 0 -0.374200 0.989214 0.610783 15 6 0 0.874906 -2.176054 -0.166293 16 1 0 0.846236 -2.582596 -1.181796 17 6 0 0.875018 -0.621503 -0.165427 18 1 0 0.846337 -0.213820 -1.180472 19 8 0 2.132343 -2.544231 0.402108 20 8 0 2.132550 -0.254147 0.403281 21 6 0 2.737101 -1.399530 0.967797 22 1 0 3.806374 -1.399489 0.721954 23 1 0 2.615386 -1.400094 2.064135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514434 0.000000 3 C 2.400717 2.590914 0.000000 4 C 1.339271 2.400718 1.514433 0.000000 5 H 1.086087 2.281098 3.436310 2.143289 0.000000 6 H 2.143288 3.436311 2.281097 1.086087 2.549224 7 C 2.483901 1.553912 2.538022 2.872512 3.324441 8 H 3.432156 2.171571 3.287944 3.863962 4.244607 9 H 2.762862 2.172012 3.282018 3.280671 3.338838 10 C 2.872509 2.538020 1.553916 2.483903 3.874792 11 H 3.863955 3.287938 2.171567 3.432153 4.900348 12 H 3.280662 3.282012 2.172014 2.762862 4.135742 13 H 3.341447 3.683944 1.093389 2.183578 4.298197 14 H 2.183577 1.093390 3.683944 3.341447 2.509520 15 C 2.847196 2.536448 1.551083 2.454496 3.853687 16 H 3.265681 3.296816 2.175227 2.737185 4.126996 17 C 2.454484 1.551085 2.536448 2.847182 3.299680 18 H 2.737116 2.175209 3.296778 3.265605 3.315560 19 O 4.145323 3.488676 2.497508 3.757220 5.182709 20 O 3.757229 2.497537 3.488725 4.145342 4.585036 21 C 4.468417 3.364609 3.364650 4.468432 5.448911 22 H 5.468687 4.354448 4.354473 5.468696 6.415143 23 H 4.719281 3.538580 3.538661 4.719312 5.717383 6 7 8 9 10 6 H 0.000000 7 C 3.874794 0.000000 8 H 4.900354 1.094075 0.000000 9 H 4.135751 1.093654 1.758379 0.000000 10 C 3.324443 1.554240 2.202994 2.197214 0.000000 11 H 4.244603 2.202992 2.352391 2.930624 1.094073 12 H 3.338837 2.197213 2.930622 2.336619 1.093653 13 H 2.509521 3.498386 4.188719 4.172381 2.194222 14 H 4.298197 2.194223 2.511728 2.499499 3.498387 15 C 3.299697 2.964708 3.353414 3.962292 2.524550 16 H 3.315639 3.971937 4.420211 4.911578 3.477729 17 C 3.853671 2.524565 2.754744 3.473822 2.964724 18 H 4.126910 3.477729 3.737130 4.311439 3.971927 19 O 4.585044 3.497738 3.489163 4.571864 2.945319 20 O 5.182720 2.945418 2.605347 3.943567 3.497842 21 C 5.448936 3.286254 2.864941 4.352350 3.286281 22 H 6.415159 4.352786 3.825399 5.401696 4.352803 23 H 5.717432 2.969829 2.333805 3.936718 2.969888 11 12 13 14 15 11 H 0.000000 12 H 1.758385 0.000000 13 H 2.511720 2.499498 0.000000 14 H 4.188716 4.172379 4.776671 0.000000 15 C 2.754711 3.473810 2.181162 3.490421 0.000000 16 H 3.737090 4.311449 2.479041 4.178592 1.094233 17 C 3.353429 3.962302 3.490423 2.181160 1.554552 18 H 4.420214 4.911553 4.178557 2.479032 2.209013 19 O 2.605214 3.943474 2.805844 4.337227 1.428209 20 O 3.489279 4.571967 4.337278 2.805851 2.366392 21 C 2.864980 4.352381 3.938816 3.938750 2.314502 22 H 3.825421 5.401717 4.816209 4.816166 3.159990 23 H 2.333912 3.936786 4.093859 4.093733 2.933631 16 17 18 19 20 16 H 0.000000 17 C 2.209009 0.000000 18 H 2.368776 1.094232 0.000000 19 O 2.040661 2.366400 3.096641 0.000000 20 O 3.096571 1.428204 2.040648 2.290085 0.000000 21 C 3.097704 2.314493 3.097734 1.412826 1.412821 22 H 3.713008 3.159993 3.713065 2.053075 2.053058 23 H 3.881272 2.933604 3.881269 2.074781 2.074792 21 22 23 21 C 0.000000 22 H 1.097170 0.000000 23 H 1.103074 1.794409 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 -2.019623 0.669704 -0.667183 2 6 0 -0.797568 1.295463 -0.028028 3 6 0 -0.797612 -1.295451 -0.028203 4 6 0 -2.019643 -0.669567 -0.667276 5 1 0 -2.825300 1.274721 -1.072673 6 1 0 -2.825341 -1.274503 -1.072847 7 6 0 -0.698489 0.777028 1.433495 8 1 0 0.211686 1.176057 1.891052 9 1 0 -1.542771 1.168195 2.008172 10 6 0 -0.698517 -0.777212 1.433393 11 1 0 0.211647 -1.176334 1.890888 12 1 0 -1.542816 -1.168424 2.008015 13 1 0 -0.822074 -2.388328 -0.051077 14 1 0 -0.821993 2.388343 -0.050764 15 6 0 0.427334 -0.777237 -0.826212 16 1 0 0.398706 -1.184297 -1.841509 17 6 0 0.427344 0.777314 -0.826136 18 1 0 0.398652 1.184479 -1.841388 19 8 0 1.684786 -1.145043 -0.257604 20 8 0 1.684842 1.145042 -0.257594 21 6 0 2.289460 -0.000015 0.307513 22 1 0 3.358736 -0.000028 0.061687 23 1 0 2.167727 -0.000030 1.403849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121963 1.1815891 1.0826853 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9820535955 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= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc115_exoofb3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000556 -0.000003 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.601678775 A.U. after 7 cycles NFock= 7 Conv=0.63D-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 0.000068134 0.000045031 0.000039511 2 6 -0.000073735 -0.000030537 -0.000027153 3 6 -0.000074240 0.000031459 -0.000025744 4 6 0.000068201 -0.000044849 0.000039333 5 1 0.000002068 0.000009209 -0.000004336 6 1 0.000002065 -0.000009194 -0.000004461 7 6 -0.000002236 -0.000055152 0.000023211 8 1 -0.000047461 0.000009247 -0.000010368 9 1 0.000011251 0.000010872 0.000018442 10 6 -0.000002858 0.000055190 0.000021503 11 1 -0.000047395 -0.000009419 -0.000009633 12 1 0.000011370 -0.000011191 0.000018735 13 1 0.000001017 0.000014583 0.000004175 14 1 0.000000909 -0.000014647 0.000004547 15 6 0.000045566 -0.000086360 -0.000019356 16 1 0.000021044 0.000011557 0.000028122 17 6 0.000043903 0.000085336 -0.000021404 18 1 0.000021787 -0.000012476 0.000027567 19 8 -0.000064071 -0.000088072 -0.000087409 20 8 -0.000065238 0.000090956 -0.000083787 21 6 0.000232783 -0.000001583 0.000213503 22 1 -0.000089637 -0.000000684 -0.000031396 23 1 -0.000063228 0.000000725 -0.000113603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232783 RMS 0.000057941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106903 RMS 0.000024993 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.74D-06 DEPred=-3.86D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2703D-02 Trust test= 9.69D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01116 0.01254 0.01609 Eigenvalues --- 0.01826 0.01990 0.02968 0.03134 0.03613 Eigenvalues --- 0.04188 0.04418 0.04567 0.04932 0.05023 Eigenvalues --- 0.05179 0.05195 0.05805 0.06543 0.06919 Eigenvalues --- 0.07428 0.07646 0.07761 0.07816 0.08173 Eigenvalues --- 0.08759 0.08864 0.09224 0.10260 0.10327 Eigenvalues --- 0.11812 0.12000 0.12220 0.14496 0.15987 Eigenvalues --- 0.16314 0.19030 0.20500 0.23526 0.24194 Eigenvalues --- 0.25525 0.25786 0.27731 0.27806 0.28699 Eigenvalues --- 0.29836 0.32495 0.32904 0.32935 0.32939 Eigenvalues --- 0.33140 0.33159 0.33287 0.33337 0.33842 Eigenvalues --- 0.34820 0.35356 0.36077 0.36217 0.36661 Eigenvalues --- 0.37333 0.39330 0.51119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.06820450D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00699 -0.00601 -0.00980 0.00882 Iteration 1 RMS(Cart)= 0.00023593 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 -0.00009 0.00005 -0.00035 -0.00030 2.86157 R2 2.53085 0.00001 -0.00004 0.00008 0.00004 2.53090 R3 2.05241 0.00001 -0.00001 0.00001 -0.00001 2.05240 R4 2.93647 0.00003 -0.00004 0.00012 0.00008 2.93655 R5 2.06621 -0.00001 0.00001 -0.00003 -0.00002 2.06619 R6 2.93112 0.00005 0.00001 0.00016 0.00017 2.93129 R7 2.86186 -0.00009 0.00005 -0.00035 -0.00030 2.86157 R8 2.93648 0.00003 -0.00004 0.00012 0.00008 2.93656 R9 2.06621 -0.00001 0.00001 -0.00003 -0.00002 2.06619 R10 2.93112 0.00005 0.00001 0.00016 0.00017 2.93129 R11 2.05241 0.00001 -0.00001 0.00001 -0.00001 2.05240 R12 2.06750 -0.00004 0.00003 -0.00011 -0.00008 2.06742 R13 2.06671 0.00000 0.00002 0.00002 0.00003 2.06674 R14 2.93709 -0.00002 -0.00003 -0.00015 -0.00018 2.93691 R15 2.06750 -0.00004 0.00003 -0.00011 -0.00008 2.06742 R16 2.06670 0.00000 0.00002 0.00002 0.00003 2.06674 R17 2.06780 -0.00003 0.00001 -0.00008 -0.00006 2.06774 R18 2.93768 0.00008 -0.00003 0.00036 0.00033 2.93801 R19 2.69892 -0.00004 0.00013 -0.00028 -0.00015 2.69877 R20 2.06780 -0.00003 0.00001 -0.00008 -0.00006 2.06773 R21 2.69891 -0.00004 0.00013 -0.00027 -0.00015 2.69877 R22 2.66985 0.00009 0.00013 0.00018 0.00031 2.67017 R23 2.66984 0.00009 0.00013 0.00019 0.00032 2.67016 R24 2.07335 -0.00008 -0.00003 -0.00021 -0.00024 2.07311 R25 2.08451 -0.00011 -0.00006 -0.00025 -0.00031 2.08420 A1 1.99680 0.00001 -0.00002 0.00002 0.00000 1.99681 A2 2.12468 -0.00001 -0.00007 0.00002 -0.00005 2.12462 A3 2.16160 0.00000 0.00009 -0.00004 0.00005 2.16165 A4 1.88656 -0.00002 0.00000 -0.00004 -0.00004 1.88652 A5 1.96731 0.00000 -0.00002 0.00004 0.00002 1.96732 A6 1.85674 0.00000 0.00005 -0.00013 -0.00008 1.85665 A7 1.93313 0.00000 -0.00001 -0.00009 -0.00010 1.93303 A8 1.89880 0.00004 0.00000 0.00026 0.00026 1.89906 A9 1.91861 -0.00002 -0.00001 -0.00002 -0.00004 1.91857 A10 1.88656 -0.00002 0.00000 -0.00004 -0.00004 1.88652 A11 1.96731 0.00000 -0.00002 0.00003 0.00001 1.96732 A12 1.85675 0.00000 0.00005 -0.00014 -0.00009 1.85666 A13 1.93312 0.00000 -0.00001 -0.00009 -0.00010 1.93302 A14 1.89878 0.00004 0.00000 0.00027 0.00027 1.89905 A15 1.91861 -0.00002 -0.00001 -0.00003 -0.00004 1.91857 A16 1.99680 0.00001 -0.00002 0.00002 0.00000 1.99681 A17 2.16159 0.00000 0.00009 -0.00004 0.00005 2.16165 A18 2.12468 -0.00001 -0.00007 0.00002 -0.00005 2.12462 A19 1.90150 -0.00001 0.00005 -0.00010 -0.00005 1.90145 A20 1.90252 0.00001 -0.00004 0.00012 0.00008 1.90260 A21 1.91088 0.00000 -0.00001 0.00000 -0.00001 1.91087 A22 1.86713 -0.00001 -0.00004 -0.00020 -0.00024 1.86689 A23 1.94417 0.00002 0.00003 0.00011 0.00014 1.94432 A24 1.93659 0.00000 0.00002 0.00006 0.00008 1.93667 A25 1.91088 0.00000 -0.00001 0.00000 -0.00001 1.91087 A26 1.90149 -0.00001 0.00005 -0.00009 -0.00005 1.90145 A27 1.90252 0.00001 -0.00004 0.00012 0.00008 1.90260 A28 1.94417 0.00002 0.00003 0.00011 0.00014 1.94431 A29 1.93659 0.00000 0.00002 0.00006 0.00008 1.93667 A30 1.86714 -0.00001 -0.00004 -0.00020 -0.00025 1.86690 A31 1.90967 0.00001 0.00002 0.00008 0.00011 1.90978 A32 1.91142 -0.00002 -0.00001 -0.00010 -0.00011 1.91131 A33 1.98717 0.00001 0.00002 0.00014 0.00016 1.98733 A34 1.95201 0.00001 0.00007 -0.00005 0.00002 1.95203 A35 1.87197 -0.00002 -0.00012 -0.00010 -0.00021 1.87175 A36 1.83124 0.00002 0.00002 0.00003 0.00004 1.83128 A37 1.91142 -0.00002 -0.00001 -0.00010 -0.00011 1.91131 A38 1.90964 0.00001 0.00002 0.00010 0.00012 1.90976 A39 1.98721 0.00001 0.00002 0.00012 0.00014 1.98735 A40 1.95202 0.00000 0.00007 -0.00005 0.00001 1.95203 A41 1.83123 0.00002 0.00002 0.00003 0.00005 1.83128 A42 1.87196 -0.00002 -0.00012 -0.00009 -0.00021 1.87175 A43 1.90429 -0.00001 0.00002 -0.00014 -0.00012 1.90418 A44 1.90429 -0.00001 0.00002 -0.00014 -0.00012 1.90418 A45 1.88989 0.00000 -0.00005 0.00003 -0.00002 1.88987 A46 1.90443 -0.00001 -0.00007 -0.00009 -0.00016 1.90427 A47 1.92869 -0.00002 -0.00005 -0.00018 -0.00023 1.92847 A48 1.90441 -0.00001 -0.00007 -0.00008 -0.00015 1.90426 A49 1.92871 -0.00002 -0.00005 -0.00019 -0.00024 1.92848 A50 1.90735 0.00006 0.00029 0.00049 0.00078 1.90813 D1 -1.00793 -0.00001 -0.00002 -0.00002 -0.00004 -1.00797 D2 3.13278 0.00000 0.00000 0.00011 0.00011 3.13289 D3 1.02884 0.00002 0.00000 0.00020 0.00020 1.02904 D4 2.11848 -0.00001 0.00003 0.00006 0.00009 2.11857 D5 -0.02400 0.00000 0.00006 0.00019 0.00024 -0.02376 D6 -2.12794 0.00002 0.00005 0.00028 0.00033 -2.12760 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12604 0.00000 0.00005 0.00008 0.00014 3.12617 D9 -3.12604 0.00000 -0.00005 -0.00008 -0.00014 -3.12617 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08613 0.00002 0.00009 0.00008 0.00017 3.08629 D12 -1.16531 0.00000 0.00004 -0.00015 -0.00010 -1.16541 D13 0.95606 0.00000 0.00003 0.00000 0.00003 0.95609 D14 -1.03388 0.00000 0.00006 0.00003 0.00009 -1.03379 D15 0.99787 -0.00001 0.00001 -0.00019 -0.00018 0.99769 D16 3.11925 -0.00001 0.00000 -0.00004 -0.00005 3.11920 D17 1.07680 0.00001 0.00004 0.00011 0.00015 1.07695 D18 3.10855 -0.00001 -0.00001 -0.00011 -0.00012 3.10843 D19 -1.05327 0.00000 -0.00002 0.00004 0.00001 -1.05325 D20 -0.97500 0.00000 0.00000 -0.00010 -0.00010 -0.97510 D21 1.17034 -0.00001 0.00009 -0.00017 -0.00008 1.17026 D22 -3.01871 -0.00002 -0.00003 -0.00014 -0.00017 -3.01888 D23 1.05358 -0.00001 0.00002 -0.00008 -0.00007 1.05351 D24 -3.08427 -0.00001 0.00011 -0.00015 -0.00004 -3.08431 D25 -0.99013 -0.00002 -0.00001 -0.00013 -0.00013 -0.99026 D26 -3.11004 0.00000 0.00000 -0.00005 -0.00005 -3.11009 D27 -0.96470 0.00000 0.00009 -0.00012 -0.00003 -0.96472 D28 1.12944 -0.00001 -0.00003 -0.00009 -0.00012 1.12932 D29 1.00792 0.00001 0.00002 0.00002 0.00005 1.00797 D30 -2.11847 0.00001 -0.00003 -0.00006 -0.00009 -2.11857 D31 -3.13279 0.00000 0.00000 -0.00010 -0.00010 -3.13290 D32 0.02399 0.00000 -0.00005 -0.00019 -0.00024 0.02375 D33 -1.02884 -0.00003 0.00000 -0.00021 -0.00020 -1.02904 D34 2.12795 -0.00002 -0.00005 -0.00029 -0.00034 2.12761 D35 -0.95606 0.00000 -0.00003 0.00000 -0.00003 -0.95609 D36 -3.08612 -0.00002 -0.00009 -0.00008 -0.00017 -3.08629 D37 1.16530 0.00000 -0.00004 0.00015 0.00011 1.16541 D38 -3.11925 0.00001 0.00000 0.00005 0.00005 -3.11920 D39 1.03388 0.00000 -0.00006 -0.00003 -0.00009 1.03379 D40 -0.99788 0.00001 -0.00001 0.00020 0.00018 -0.99769 D41 1.05327 0.00000 0.00002 -0.00004 -0.00002 1.05326 D42 -1.07678 -0.00001 -0.00004 -0.00012 -0.00016 -1.07694 D43 -3.10854 0.00001 0.00001 0.00011 0.00012 -3.10842 D44 -1.17041 0.00001 -0.00009 0.00020 0.00011 -1.17029 D45 0.97495 0.00000 0.00000 0.00013 0.00013 0.97508 D46 3.01864 0.00002 0.00003 0.00018 0.00021 3.01885 D47 3.08420 0.00001 -0.00011 0.00019 0.00008 3.08428 D48 -1.05363 0.00001 -0.00002 0.00011 0.00009 -1.05354 D49 0.99006 0.00002 0.00001 0.00016 0.00017 0.99023 D50 0.96465 0.00000 -0.00009 0.00014 0.00005 0.96470 D51 3.11000 0.00000 0.00000 0.00007 0.00007 3.11007 D52 -1.12949 0.00001 0.00003 0.00012 0.00015 -1.12935 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10428 0.00000 0.00007 -0.00005 0.00002 2.10430 D55 -2.10071 -0.00001 0.00005 -0.00019 -0.00014 -2.10085 D56 -2.10428 0.00000 -0.00007 0.00005 -0.00002 -2.10430 D57 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D58 2.07819 -0.00001 -0.00002 -0.00014 -0.00016 2.07803 D59 2.10071 0.00001 -0.00005 0.00019 0.00014 2.10085 D60 -2.07820 0.00001 0.00002 0.00014 0.00016 -2.07803 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D63 -2.11996 0.00000 -0.00006 -0.00004 -0.00010 -2.12006 D64 2.13957 0.00001 0.00003 0.00008 0.00011 2.13968 D65 2.12007 0.00000 0.00007 -0.00002 0.00005 2.12012 D66 0.00007 0.00000 0.00000 -0.00004 -0.00003 0.00003 D67 -2.02359 0.00002 0.00009 0.00009 0.00018 -2.02341 D68 -2.13945 -0.00001 -0.00003 -0.00014 -0.00017 -2.13962 D69 2.02374 -0.00002 -0.00009 -0.00016 -0.00025 2.02348 D70 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D71 -1.88927 0.00001 -0.00005 0.00035 0.00030 -1.88897 D72 2.27864 0.00000 -0.00001 0.00023 0.00022 2.27886 D73 0.20038 0.00000 -0.00004 0.00032 0.00027 0.20066 D74 1.88915 -0.00001 0.00005 -0.00029 -0.00024 1.88891 D75 -0.20052 0.00000 0.00004 -0.00025 -0.00021 -0.20073 D76 -2.27877 0.00000 0.00001 -0.00016 -0.00015 -2.27892 D77 -0.33462 0.00001 0.00009 -0.00051 -0.00042 -0.33504 D78 -2.40551 0.00002 0.00024 -0.00038 -0.00014 -2.40565 D79 1.78007 -0.00004 -0.00004 -0.00082 -0.00086 1.77921 D80 0.33468 -0.00001 -0.00009 0.00048 0.00039 0.33507 D81 2.40558 -0.00002 -0.00024 0.00034 0.00011 2.40568 D82 -1.78000 0.00004 0.00004 0.00079 0.00083 -1.77917 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.451274D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3393 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5539 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0934 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5511 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5144 -DE/DX = -0.0001 ! ! R8 R(3,10) 1.5539 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0934 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5511 -DE/DX = 0.0001 ! ! R11 R(4,6) 1.0861 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0937 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5542 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0941 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0937 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0942 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5546 -DE/DX = 0.0001 ! ! R19 R(15,19) 1.4282 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0942 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4282 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4128 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4128 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.0972 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.1031 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4084 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.7352 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8503 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.0921 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.7184 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.3831 -DE/DX = 0.0 ! ! A7 A(7,2,14) 110.7603 -DE/DX = 0.0 ! ! A8 A(7,2,17) 108.793 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.9282 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.0921 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.7185 -DE/DX = 0.0 ! ! A12 A(4,3,15) 106.384 -DE/DX = 0.0 ! ! A13 A(10,3,13) 110.7599 -DE/DX = 0.0 ! ! A14 A(10,3,15) 108.792 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.9285 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4084 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8503 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.7352 -DE/DX = 0.0 ! ! A19 A(2,7,8) 108.948 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.0062 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.4856 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.9787 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.3929 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.9585 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.4855 -DE/DX = 0.0 ! ! A26 A(3,10,11) 108.9475 -DE/DX = 0.0 ! ! A27 A(3,10,12) 109.0061 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.3929 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.9584 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.9794 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.416 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5165 -DE/DX = 0.0 ! ! A33 A(3,15,19) 113.8563 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.8421 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2558 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.922 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5163 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.4145 -DE/DX = 0.0 ! ! A39 A(2,17,20) 113.8586 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.8424 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9218 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.2552 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.108 -DE/DX = 0.0 ! ! A44 A(17,20,21) 109.108 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.2825 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.1158 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5059 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.1148 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5072 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.2832 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -57.7501 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.4951 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 58.9484 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.3797 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.375 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -121.9217 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.1086 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.1086 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.822 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.7673 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.7783 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.2367 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.174 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.7196 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 61.6959 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 178.1066 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -60.3478 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -55.8634 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 67.0555 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -172.9594 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 60.3656 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -176.7154 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) -56.7304 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.192 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -55.2731 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) 64.712 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.7497 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -121.3796 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.4959 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.3747 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -58.9481 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 121.9225 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.7785 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.8217 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.767 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.7197 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.2371 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.1742 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 60.3482 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -61.6951 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -178.1063 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -67.0593 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 55.8603 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) 172.9553 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 176.7117 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -60.3687 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) 56.7263 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 55.2703 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.1898 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) -64.7151 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0001 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 120.5661 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.3617 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -120.5666 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0006 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 119.0716 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.3621 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -119.0719 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0002 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0022 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.4649 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) 122.5882 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 121.4709 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0039 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -115.9431 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) -122.5815 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 115.9515 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0046 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) -108.247 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) 130.5565 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 11.4812 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) 108.2403 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -11.4888 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) -130.5641 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -19.1725 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) -137.8255 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) 101.9904 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 19.1758 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) 137.8294 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) -101.9863 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571953 -0.729033 -0.006490 2 6 0 -0.349847 -0.103679 0.632963 3 6 0 -0.350061 -2.694593 0.631473 4 6 0 -1.572061 -2.068303 -0.007263 5 1 0 -2.377597 -0.123757 -0.411660 6 1 0 -2.377805 -2.672981 -0.413128 7 6 0 -0.250778 -0.622863 2.094222 8 1 0 0.659430 -0.224126 2.551966 9 1 0 -1.095025 -0.231932 2.669110 10 6 0 -0.250908 -2.177103 2.093330 11 1 0 0.659236 -2.576516 2.550608 12 1 0 -1.095223 -2.568551 2.667767 13 1 0 -0.374596 -3.787456 0.608044 14 1 0 -0.374200 0.989214 0.610783 15 6 0 0.874906 -2.176054 -0.166293 16 1 0 0.846236 -2.582596 -1.181796 17 6 0 0.875018 -0.621503 -0.165427 18 1 0 0.846337 -0.213820 -1.180472 19 8 0 2.132343 -2.544231 0.402108 20 8 0 2.132550 -0.254147 0.403281 21 6 0 2.737101 -1.399530 0.967797 22 1 0 3.806374 -1.399489 0.721954 23 1 0 2.615386 -1.400094 2.064135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514434 0.000000 3 C 2.400717 2.590914 0.000000 4 C 1.339271 2.400718 1.514433 0.000000 5 H 1.086087 2.281098 3.436310 2.143289 0.000000 6 H 2.143288 3.436311 2.281097 1.086087 2.549224 7 C 2.483901 1.553912 2.538022 2.872512 3.324441 8 H 3.432156 2.171571 3.287944 3.863962 4.244607 9 H 2.762862 2.172012 3.282018 3.280671 3.338838 10 C 2.872509 2.538020 1.553916 2.483903 3.874792 11 H 3.863955 3.287938 2.171567 3.432153 4.900348 12 H 3.280662 3.282012 2.172014 2.762862 4.135742 13 H 3.341447 3.683944 1.093389 2.183578 4.298197 14 H 2.183577 1.093390 3.683944 3.341447 2.509520 15 C 2.847196 2.536448 1.551083 2.454496 3.853687 16 H 3.265681 3.296816 2.175227 2.737185 4.126996 17 C 2.454484 1.551085 2.536448 2.847182 3.299680 18 H 2.737116 2.175209 3.296778 3.265605 3.315560 19 O 4.145323 3.488676 2.497508 3.757220 5.182709 20 O 3.757229 2.497537 3.488725 4.145342 4.585036 21 C 4.468417 3.364609 3.364650 4.468432 5.448911 22 H 5.468687 4.354448 4.354473 5.468696 6.415143 23 H 4.719281 3.538580 3.538661 4.719312 5.717383 6 7 8 9 10 6 H 0.000000 7 C 3.874794 0.000000 8 H 4.900354 1.094075 0.000000 9 H 4.135751 1.093654 1.758379 0.000000 10 C 3.324443 1.554240 2.202994 2.197214 0.000000 11 H 4.244603 2.202992 2.352391 2.930624 1.094073 12 H 3.338837 2.197213 2.930622 2.336619 1.093653 13 H 2.509521 3.498386 4.188719 4.172381 2.194222 14 H 4.298197 2.194223 2.511728 2.499499 3.498387 15 C 3.299697 2.964708 3.353414 3.962292 2.524550 16 H 3.315639 3.971937 4.420211 4.911578 3.477729 17 C 3.853671 2.524565 2.754744 3.473822 2.964724 18 H 4.126910 3.477729 3.737130 4.311439 3.971927 19 O 4.585044 3.497738 3.489163 4.571864 2.945319 20 O 5.182720 2.945418 2.605347 3.943567 3.497842 21 C 5.448936 3.286254 2.864941 4.352350 3.286281 22 H 6.415159 4.352786 3.825399 5.401696 4.352803 23 H 5.717432 2.969829 2.333805 3.936718 2.969888 11 12 13 14 15 11 H 0.000000 12 H 1.758385 0.000000 13 H 2.511720 2.499498 0.000000 14 H 4.188716 4.172379 4.776671 0.000000 15 C 2.754711 3.473810 2.181162 3.490421 0.000000 16 H 3.737090 4.311449 2.479041 4.178592 1.094233 17 C 3.353429 3.962302 3.490423 2.181160 1.554552 18 H 4.420214 4.911553 4.178557 2.479032 2.209013 19 O 2.605214 3.943474 2.805844 4.337227 1.428209 20 O 3.489279 4.571967 4.337278 2.805851 2.366392 21 C 2.864980 4.352381 3.938816 3.938750 2.314502 22 H 3.825421 5.401717 4.816209 4.816166 3.159990 23 H 2.333912 3.936786 4.093859 4.093733 2.933631 16 17 18 19 20 16 H 0.000000 17 C 2.209009 0.000000 18 H 2.368776 1.094232 0.000000 19 O 2.040661 2.366400 3.096641 0.000000 20 O 3.096571 1.428204 2.040648 2.290085 0.000000 21 C 3.097704 2.314493 3.097734 1.412826 1.412821 22 H 3.713008 3.159993 3.713065 2.053075 2.053058 23 H 3.881272 2.933604 3.881269 2.074781 2.074792 21 22 23 21 C 0.000000 22 H 1.097170 0.000000 23 H 1.103074 1.794409 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 -2.019623 0.669704 -0.667183 2 6 0 -0.797568 1.295463 -0.028028 3 6 0 -0.797612 -1.295451 -0.028203 4 6 0 -2.019643 -0.669567 -0.667276 5 1 0 -2.825300 1.274721 -1.072673 6 1 0 -2.825341 -1.274503 -1.072847 7 6 0 -0.698489 0.777028 1.433495 8 1 0 0.211686 1.176057 1.891052 9 1 0 -1.542771 1.168195 2.008172 10 6 0 -0.698517 -0.777212 1.433393 11 1 0 0.211647 -1.176334 1.890888 12 1 0 -1.542816 -1.168424 2.008015 13 1 0 -0.822074 -2.388328 -0.051077 14 1 0 -0.821993 2.388343 -0.050764 15 6 0 0.427334 -0.777237 -0.826212 16 1 0 0.398706 -1.184297 -1.841509 17 6 0 0.427344 0.777314 -0.826136 18 1 0 0.398652 1.184479 -1.841388 19 8 0 1.684786 -1.145043 -0.257604 20 8 0 1.684842 1.145042 -0.257594 21 6 0 2.289460 -0.000015 0.307513 22 1 0 3.358736 -0.000028 0.061687 23 1 0 2.167727 -0.000030 1.403849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121963 1.1815891 1.0826853 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15235 -19.15235 -10.27716 -10.23832 -10.23813 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18546 -10.18462 -10.18277 Alpha occ. eigenvalues -- -10.18259 -1.08236 -0.99203 -0.86303 -0.75248 Alpha occ. eigenvalues -- -0.74973 -0.74147 -0.64155 -0.61834 -0.59227 Alpha occ. eigenvalues -- -0.58763 -0.52746 -0.50923 -0.49721 -0.48505 Alpha occ. eigenvalues -- -0.44762 -0.43761 -0.43323 -0.40489 -0.40469 Alpha occ. eigenvalues -- -0.39464 -0.38549 -0.37625 -0.35213 -0.33599 Alpha occ. eigenvalues -- -0.32344 -0.30677 -0.29976 -0.26230 -0.26148 Alpha occ. eigenvalues -- -0.23802 Alpha virt. eigenvalues -- 0.01110 0.08126 0.10134 0.10917 0.12973 Alpha virt. eigenvalues -- 0.13588 0.13995 0.14505 0.15454 0.17170 Alpha virt. eigenvalues -- 0.17257 0.17581 0.20127 0.20550 0.20998 Alpha virt. eigenvalues -- 0.21932 0.22306 0.22756 0.23923 0.24599 Alpha virt. eigenvalues -- 0.25432 0.27882 0.31574 0.34381 0.39700 Alpha virt. eigenvalues -- 0.41997 0.48319 0.49676 0.51046 0.53450 Alpha virt. eigenvalues -- 0.54952 0.55038 0.56217 0.59403 0.59478 Alpha virt. eigenvalues -- 0.60466 0.61877 0.63370 0.63600 0.65989 Alpha virt. eigenvalues -- 0.66942 0.67599 0.70483 0.70610 0.76045 Alpha virt. eigenvalues -- 0.77797 0.79642 0.79669 0.81038 0.81875 Alpha virt. eigenvalues -- 0.82724 0.83066 0.83541 0.84272 0.84854 Alpha virt. eigenvalues -- 0.86534 0.88152 0.89963 0.90827 0.91623 Alpha virt. eigenvalues -- 0.92273 0.92600 0.94586 1.01294 1.02099 Alpha virt. eigenvalues -- 1.07890 1.08464 1.09629 1.13830 1.14061 Alpha virt. eigenvalues -- 1.17923 1.20651 1.23635 1.28389 1.29171 Alpha virt. eigenvalues -- 1.34651 1.37277 1.42601 1.42959 1.50381 Alpha virt. eigenvalues -- 1.51874 1.55128 1.56692 1.57225 1.62372 Alpha virt. eigenvalues -- 1.64468 1.67323 1.68783 1.70464 1.71746 Alpha virt. eigenvalues -- 1.73100 1.76986 1.78700 1.79600 1.84601 Alpha virt. eigenvalues -- 1.87185 1.88325 1.88680 1.93939 1.94043 Alpha virt. eigenvalues -- 1.95166 1.95884 1.96117 1.97970 1.98093 Alpha virt. eigenvalues -- 2.00591 2.00656 2.02364 2.03707 2.04411 Alpha virt. eigenvalues -- 2.08579 2.11774 2.12032 2.15573 2.15880 Alpha virt. eigenvalues -- 2.20559 2.24606 2.26403 2.27926 2.29869 Alpha virt. eigenvalues -- 2.31470 2.32705 2.35999 2.36072 2.37792 Alpha virt. eigenvalues -- 2.40036 2.40851 2.45019 2.45725 2.47651 Alpha virt. eigenvalues -- 2.49156 2.49747 2.52988 2.55150 2.56429 Alpha virt. eigenvalues -- 2.56592 2.58293 2.60757 2.60892 2.62753 Alpha virt. eigenvalues -- 2.64459 2.68522 2.70264 2.71902 2.76358 Alpha virt. eigenvalues -- 2.76399 2.77045 2.78397 2.82275 2.83775 Alpha virt. eigenvalues -- 2.83782 2.84609 2.86080 2.90883 2.93564 Alpha virt. eigenvalues -- 2.94185 2.97357 3.00013 3.02907 3.14024 Alpha virt. eigenvalues -- 3.18767 3.25604 3.26996 3.27821 3.35151 Alpha virt. eigenvalues -- 3.36460 3.41423 3.41718 3.43819 3.45487 Alpha virt. eigenvalues -- 3.45976 3.56255 3.67875 4.06219 4.30928 Alpha virt. eigenvalues -- 4.31564 4.39723 4.42144 4.58428 4.63807 Alpha virt. eigenvalues -- 4.69947 4.75831 4.85244 5.20887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934088 0.344784 -0.054268 0.646552 0.377215 -0.046139 2 C 0.344784 5.037881 0.008150 -0.054267 -0.040689 0.005385 3 C -0.054268 0.008150 5.037871 0.344791 0.005385 -0.040689 4 C 0.646552 -0.054267 0.344791 4.934078 -0.046139 0.377215 5 H 0.377215 -0.040689 0.005385 -0.046139 0.626298 -0.007133 6 H -0.046139 0.005385 -0.040689 0.377215 -0.007133 0.626298 7 C -0.028469 0.345228 -0.041338 -0.032380 0.003214 -0.000112 8 H 0.004989 -0.033026 0.001436 0.000977 -0.000193 0.000020 9 H -0.005004 -0.030033 0.001600 0.002062 0.000558 -0.000003 10 C -0.032380 -0.041337 0.345229 -0.028470 -0.000112 0.003214 11 H 0.000977 0.001436 -0.033026 0.004989 0.000020 -0.000193 12 H 0.002062 0.001600 -0.030034 -0.005003 -0.000003 0.000558 13 H 0.007098 -0.000135 0.380738 -0.034958 -0.000136 -0.006555 14 H -0.034957 0.380738 -0.000135 0.007098 -0.006555 -0.000136 15 C -0.017444 -0.049481 0.343505 -0.034646 0.000041 0.002044 16 H 0.001696 0.003113 -0.062440 0.001920 0.000012 0.000387 17 C -0.034646 0.343504 -0.049479 -0.017444 0.002044 0.000041 18 H 0.001921 -0.062443 0.003113 0.001695 0.000387 0.000012 19 O 0.000864 -0.000947 -0.044903 0.002463 0.000003 -0.000053 20 O 0.002463 -0.044900 -0.000946 0.000864 -0.000053 0.000003 21 C -0.000103 0.000868 0.000870 -0.000103 0.000000 0.000000 22 H 0.000015 -0.000404 -0.000404 0.000015 0.000000 0.000000 23 H -0.000114 0.002620 0.002620 -0.000114 0.000000 0.000000 7 8 9 10 11 12 1 C -0.028469 0.004989 -0.005004 -0.032380 0.000977 0.002062 2 C 0.345228 -0.033026 -0.030033 -0.041337 0.001436 0.001600 3 C -0.041338 0.001436 0.001600 0.345229 -0.033026 -0.030034 4 C -0.032380 0.000977 0.002062 -0.028470 0.004989 -0.005003 5 H 0.003214 -0.000193 0.000558 -0.000112 0.000020 -0.000003 6 H -0.000112 0.000020 -0.000003 0.003214 -0.000193 0.000558 7 C 4.975749 0.371780 0.377254 0.359869 -0.032784 -0.030653 8 H 0.371780 0.623378 -0.036260 -0.032785 -0.011461 0.004405 9 H 0.377254 -0.036260 0.627794 -0.030653 0.004405 -0.012163 10 C 0.359869 -0.032785 -0.030653 4.975752 0.371780 0.377254 11 H -0.032784 -0.011461 0.004405 0.371780 0.623370 -0.036259 12 H -0.030653 0.004405 -0.012163 0.377254 -0.036259 0.627794 13 H 0.005253 -0.000144 -0.000152 -0.039748 -0.001534 -0.002838 14 H -0.039748 -0.001534 -0.002838 0.005253 -0.000144 -0.000152 15 C -0.024467 0.002653 0.000252 -0.026454 -0.010730 0.004412 16 H 0.000159 -0.000041 0.000010 0.005979 0.000281 -0.000173 17 C -0.026453 -0.010729 0.004412 -0.024467 0.002653 0.000252 18 H 0.005979 0.000281 -0.000173 0.000159 -0.000041 0.000010 19 O 0.000932 -0.000396 -0.000018 -0.002393 0.009788 0.000157 20 O -0.002391 0.009785 0.000157 0.000931 -0.000396 -0.000018 21 C 0.000739 -0.000847 0.000001 0.000738 -0.000848 0.000001 22 H 0.000132 0.000120 -0.000002 0.000132 0.000120 -0.000002 23 H -0.001229 -0.000430 0.000022 -0.001229 -0.000430 0.000022 13 14 15 16 17 18 1 C 0.007098 -0.034957 -0.017444 0.001696 -0.034646 0.001921 2 C -0.000135 0.380738 -0.049481 0.003113 0.343504 -0.062443 3 C 0.380738 -0.000135 0.343505 -0.062440 -0.049479 0.003113 4 C -0.034958 0.007098 -0.034646 0.001920 -0.017444 0.001695 5 H -0.000136 -0.006555 0.000041 0.000012 0.002044 0.000387 6 H -0.006555 -0.000136 0.002044 0.000387 0.000041 0.000012 7 C 0.005253 -0.039748 -0.024467 0.000159 -0.026453 0.005979 8 H -0.000144 -0.001534 0.002653 -0.000041 -0.010729 0.000281 9 H -0.000152 -0.002838 0.000252 0.000010 0.004412 -0.000173 10 C -0.039748 0.005253 -0.026454 0.005979 -0.024467 0.000159 11 H -0.001534 -0.000144 -0.010730 0.000281 0.002653 -0.000041 12 H -0.002838 -0.000152 0.004412 -0.000173 0.000252 0.000010 13 H 0.643190 -0.000001 -0.036863 -0.005636 0.005671 -0.000175 14 H -0.000001 0.643191 0.005671 -0.000175 -0.036864 -0.005636 15 C -0.036863 0.005671 4.852209 0.385630 0.328108 -0.036629 16 H -0.005636 -0.000175 0.385630 0.647011 -0.036631 -0.007006 17 C 0.005671 -0.036864 0.328108 -0.036631 4.852201 0.385631 18 H -0.000175 -0.005636 -0.036629 -0.007006 0.385631 0.647009 19 O 0.000744 -0.000078 0.219708 -0.041433 -0.030761 0.002677 20 O -0.000078 0.000744 -0.030763 0.002677 0.219710 -0.041434 21 C -0.000338 -0.000339 -0.055850 0.005451 -0.055850 0.005451 22 H -0.000002 -0.000002 0.002673 0.000233 0.002674 0.000232 23 H 0.000081 0.000081 0.001902 -0.000610 0.001900 -0.000610 19 20 21 22 23 1 C 0.000864 0.002463 -0.000103 0.000015 -0.000114 2 C -0.000947 -0.044900 0.000868 -0.000404 0.002620 3 C -0.044903 -0.000946 0.000870 -0.000404 0.002620 4 C 0.002463 0.000864 -0.000103 0.000015 -0.000114 5 H 0.000003 -0.000053 0.000000 0.000000 0.000000 6 H -0.000053 0.000003 0.000000 0.000000 0.000000 7 C 0.000932 -0.002391 0.000739 0.000132 -0.001229 8 H -0.000396 0.009785 -0.000847 0.000120 -0.000430 9 H -0.000018 0.000157 0.000001 -0.000002 0.000022 10 C -0.002393 0.000931 0.000738 0.000132 -0.001229 11 H 0.009788 -0.000396 -0.000848 0.000120 -0.000430 12 H 0.000157 -0.000018 0.000001 -0.000002 0.000022 13 H 0.000744 -0.000078 -0.000338 -0.000002 0.000081 14 H -0.000078 0.000744 -0.000339 -0.000002 0.000081 15 C 0.219708 -0.030763 -0.055850 0.002673 0.001902 16 H -0.041433 0.002677 0.005451 0.000233 -0.000610 17 C -0.030761 0.219710 -0.055850 0.002674 0.001900 18 H 0.002677 -0.041434 0.005451 0.000232 -0.000610 19 O 8.277276 -0.048702 0.263812 -0.033091 -0.053245 20 O -0.048702 8.277262 0.263818 -0.033093 -0.053242 21 C 0.263812 0.263818 4.518283 0.382779 0.362891 22 H -0.033091 -0.033093 0.382779 0.651657 -0.075063 23 H -0.053245 -0.053242 0.362891 -0.075063 0.735540 Mulliken charges: 1 1 C -0.071197 2 C -0.117645 3 C -0.117644 4 C -0.071194 5 H 0.085836 6 H 0.085836 7 C -0.186264 8 H 0.108021 9 H 0.098772 10 C -0.186262 11 H 0.108026 12 H 0.098771 13 H 0.086517 14 H 0.086517 15 C 0.174519 16 H 0.099588 17 C 0.174522 18 H 0.099589 19 O -0.522403 20 O -0.522398 21 C 0.308575 22 H 0.101281 23 H 0.078636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014639 2 C -0.031127 3 C -0.031127 4 C 0.014642 7 C 0.020529 10 C 0.020535 15 C 0.274108 17 C 0.274111 19 O -0.522403 20 O -0.522398 21 C 0.488492 Electronic spatial extent (au): = 1323.2631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3803 Y= 0.0000 Z= 0.1184 Tot= 1.3854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4847 YY= -66.7117 ZZ= -63.4768 XY= -0.0001 XZ= 2.2473 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4063 YY= -1.8206 ZZ= 1.4143 XY= -0.0001 XZ= 2.2473 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2409 YYY= 0.0006 ZZZ= -2.8202 XYY= -8.7298 XXY= -0.0005 XXZ= 1.6821 XZZ= 5.9478 YZZ= -0.0002 YYZ= -2.1604 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6911 YYYY= -446.5307 ZZZZ= -383.1671 XXXY= -0.0018 XXXZ= 18.3793 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= -7.8687 ZZZY= 0.0007 XXYY= -234.4309 XXZZ= -209.8670 YYZZ= -135.9464 XXYZ= 0.0002 YYXZ= 4.0394 ZZXY= 0.0005 N-N= 6.769820535955D+02 E-N=-2.519209668412D+03 KE= 4.960456649800D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|HRC115|2 7-Jan-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-1.5719525944,-0.7290330442, -0.0064899397|C,-0.3498469882,-0.103679352,0.6329632042|C,-0.350060871 5,-2.6945928178,0.6314726684|C,-1.5720611887,-2.0683033944,-0.00726310 24|H,-2.3775966635,-0.1237567782,-0.411659918|H,-2.3778053465,-2.67298 0578,-0.4131278549|C,-0.2507777357,-0.622863029,2.0942215535|H,0.65942 98591,-0.2241257132,2.5519663906|H,-1.0950253193,-0.2319317472,2.66911 04557|C,-0.2509079772,-2.1771028911,2.0933301337|H,0.659236273,-2.5765 164885,2.55060774|H,-1.0952234696,-2.5685507662,2.667766523|H,-0.37459 55138,-3.7874558601,0.6080441055|H,-0.3742001189,0.9892140596,0.610783 1844|C,0.874906468,-2.1760540616,-0.1662928026|H,0.8462355947,-2.58259 61743,-1.1817960812|C,0.8750183181,-0.6215027821,-0.1654270768|H,0.846 3374884,-0.2138203908,-1.1804720025|O,2.1323432123,-2.5442314894,0.402 1077748|O,2.1325503448,-0.2541470683,0.4032808898|C,2.7371012793,-1.39 95299729,0.9677970747|H,3.8063739264,-1.3994886729,0.72195414|H,2.6153 857431,-1.4000938973,2.0641349398||Version=EM64W-G09RevD.01|State=1-A| HF=-500.6016788|RMSD=6.330e-009|RMSF=5.794e-005|Dipole=-0.543069,0.000 0293,0.0466026|Quadrupole=0.3021644,-1.3535827,1.0514183,-0.0010616,1. 6707944,-0.0012772|PG=C01 [X(C9H12O2)]||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 25 minutes 22.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 27 17:19:16 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc115_exoofb3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5719525944,-0.7290330442,-0.0064899397 C,0,-0.3498469882,-0.103679352,0.6329632042 C,0,-0.3500608715,-2.6945928178,0.6314726684 C,0,-1.5720611887,-2.0683033944,-0.0072631024 H,0,-2.3775966635,-0.1237567782,-0.411659918 H,0,-2.3778053465,-2.672980578,-0.4131278549 C,0,-0.2507777357,-0.622863029,2.0942215535 H,0,0.6594298591,-0.2241257132,2.5519663906 H,0,-1.0950253193,-0.2319317472,2.6691104557 C,0,-0.2509079772,-2.1771028911,2.0933301337 H,0,0.659236273,-2.5765164885,2.55060774 H,0,-1.0952234696,-2.5685507662,2.667766523 H,0,-0.3745955138,-3.7874558601,0.6080441055 H,0,-0.3742001189,0.9892140596,0.6107831844 C,0,0.874906468,-2.1760540616,-0.1662928026 H,0,0.8462355947,-2.5825961743,-1.1817960812 C,0,0.8750183181,-0.6215027821,-0.1654270768 H,0,0.8463374884,-0.2138203908,-1.1804720025 O,0,2.1323432123,-2.5442314894,0.4021077748 O,0,2.1325503448,-0.2541470683,0.4032808898 C,0,2.7371012793,-1.3995299729,0.9677970747 H,0,3.8063739264,-1.3994886729,0.72195414 H,0,2.6153857431,-1.4000938973,2.0641349398 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3393 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5539 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0934 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5511 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5539 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0934 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5511 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0937 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5542 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0937 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0942 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5546 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4282 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0942 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4282 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4128 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4128 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1031 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4084 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.7352 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8503 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.0921 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.7184 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 106.3831 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 110.7603 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 108.793 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 109.9282 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.0921 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 112.7185 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 106.384 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 110.7599 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 108.792 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.9285 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4084 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8503 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.7352 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 108.948 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.0062 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.4856 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.9787 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.3929 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.9585 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.4855 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 108.9475 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.0061 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 111.3929 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.9584 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.9794 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.416 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5165 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 113.8563 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.8421 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.2558 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.922 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.5163 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.4145 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 113.8586 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.8424 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.9218 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.2552 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 109.108 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 109.108 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.2825 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.1158 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5059 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.1148 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5072 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.2832 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.7501 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.4951 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 58.9484 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.3797 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.375 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -121.9217 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.1086 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.1086 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0003 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 176.822 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.7673 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 54.7783 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -59.2367 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.174 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 178.7196 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 61.6959 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 178.1066 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -60.3478 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -55.8634 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 67.0555 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) -172.9594 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 60.3656 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -176.7154 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) -56.7304 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.192 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -55.2731 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) 64.712 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.7497 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -121.3796 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -179.4959 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.3747 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -58.9481 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 121.9225 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -54.7785 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -176.8217 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.767 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.7197 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 59.2371 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.1742 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 60.3482 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -61.6951 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -178.1063 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -67.0593 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 55.8603 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) 172.9553 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 176.7117 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -60.3687 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) 56.7263 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 55.2703 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.1898 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) -64.7151 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0001 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 120.5661 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.3617 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -120.5666 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0006 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 119.0716 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.3621 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -119.0719 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0002 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0022 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -121.4649 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) 122.5882 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 121.4709 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0039 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -115.9431 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) -122.5815 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 115.9515 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0046 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) -108.247 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) 130.5565 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 11.4812 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) 108.2403 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) -11.4888 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) -130.5641 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -19.1725 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) -137.8255 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) 101.9904 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) 19.1758 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) 137.8294 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) -101.9863 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 -1.571953 -0.729033 -0.006490 2 6 0 -0.349847 -0.103679 0.632963 3 6 0 -0.350061 -2.694593 0.631473 4 6 0 -1.572061 -2.068303 -0.007263 5 1 0 -2.377597 -0.123757 -0.411660 6 1 0 -2.377805 -2.672981 -0.413128 7 6 0 -0.250778 -0.622863 2.094222 8 1 0 0.659430 -0.224126 2.551966 9 1 0 -1.095025 -0.231932 2.669110 10 6 0 -0.250908 -2.177103 2.093330 11 1 0 0.659236 -2.576516 2.550608 12 1 0 -1.095223 -2.568551 2.667767 13 1 0 -0.374596 -3.787456 0.608044 14 1 0 -0.374200 0.989214 0.610783 15 6 0 0.874906 -2.176054 -0.166293 16 1 0 0.846236 -2.582596 -1.181796 17 6 0 0.875018 -0.621503 -0.165427 18 1 0 0.846337 -0.213820 -1.180472 19 8 0 2.132343 -2.544231 0.402108 20 8 0 2.132550 -0.254147 0.403281 21 6 0 2.737101 -1.399530 0.967797 22 1 0 3.806374 -1.399489 0.721954 23 1 0 2.615386 -1.400094 2.064135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514434 0.000000 3 C 2.400717 2.590914 0.000000 4 C 1.339271 2.400718 1.514433 0.000000 5 H 1.086087 2.281098 3.436310 2.143289 0.000000 6 H 2.143288 3.436311 2.281097 1.086087 2.549224 7 C 2.483901 1.553912 2.538022 2.872512 3.324441 8 H 3.432156 2.171571 3.287944 3.863962 4.244607 9 H 2.762862 2.172012 3.282018 3.280671 3.338838 10 C 2.872509 2.538020 1.553916 2.483903 3.874792 11 H 3.863955 3.287938 2.171567 3.432153 4.900348 12 H 3.280662 3.282012 2.172014 2.762862 4.135742 13 H 3.341447 3.683944 1.093389 2.183578 4.298197 14 H 2.183577 1.093390 3.683944 3.341447 2.509520 15 C 2.847196 2.536448 1.551083 2.454496 3.853687 16 H 3.265681 3.296816 2.175227 2.737185 4.126996 17 C 2.454484 1.551085 2.536448 2.847182 3.299680 18 H 2.737116 2.175209 3.296778 3.265605 3.315560 19 O 4.145323 3.488676 2.497508 3.757220 5.182709 20 O 3.757229 2.497537 3.488725 4.145342 4.585036 21 C 4.468417 3.364609 3.364650 4.468432 5.448911 22 H 5.468687 4.354448 4.354473 5.468696 6.415143 23 H 4.719281 3.538580 3.538661 4.719312 5.717383 6 7 8 9 10 6 H 0.000000 7 C 3.874794 0.000000 8 H 4.900354 1.094075 0.000000 9 H 4.135751 1.093654 1.758379 0.000000 10 C 3.324443 1.554240 2.202994 2.197214 0.000000 11 H 4.244603 2.202992 2.352391 2.930624 1.094073 12 H 3.338837 2.197213 2.930622 2.336619 1.093653 13 H 2.509521 3.498386 4.188719 4.172381 2.194222 14 H 4.298197 2.194223 2.511728 2.499499 3.498387 15 C 3.299697 2.964708 3.353414 3.962292 2.524550 16 H 3.315639 3.971937 4.420211 4.911578 3.477729 17 C 3.853671 2.524565 2.754744 3.473822 2.964724 18 H 4.126910 3.477729 3.737130 4.311439 3.971927 19 O 4.585044 3.497738 3.489163 4.571864 2.945319 20 O 5.182720 2.945418 2.605347 3.943567 3.497842 21 C 5.448936 3.286254 2.864941 4.352350 3.286281 22 H 6.415159 4.352786 3.825399 5.401696 4.352803 23 H 5.717432 2.969829 2.333805 3.936718 2.969888 11 12 13 14 15 11 H 0.000000 12 H 1.758385 0.000000 13 H 2.511720 2.499498 0.000000 14 H 4.188716 4.172379 4.776671 0.000000 15 C 2.754711 3.473810 2.181162 3.490421 0.000000 16 H 3.737090 4.311449 2.479041 4.178592 1.094233 17 C 3.353429 3.962302 3.490423 2.181160 1.554552 18 H 4.420214 4.911553 4.178557 2.479032 2.209013 19 O 2.605214 3.943474 2.805844 4.337227 1.428209 20 O 3.489279 4.571967 4.337278 2.805851 2.366392 21 C 2.864980 4.352381 3.938816 3.938750 2.314502 22 H 3.825421 5.401717 4.816209 4.816166 3.159990 23 H 2.333912 3.936786 4.093859 4.093733 2.933631 16 17 18 19 20 16 H 0.000000 17 C 2.209009 0.000000 18 H 2.368776 1.094232 0.000000 19 O 2.040661 2.366400 3.096641 0.000000 20 O 3.096571 1.428204 2.040648 2.290085 0.000000 21 C 3.097704 2.314493 3.097734 1.412826 1.412821 22 H 3.713008 3.159993 3.713065 2.053075 2.053058 23 H 3.881272 2.933604 3.881269 2.074781 2.074792 21 22 23 21 C 0.000000 22 H 1.097170 0.000000 23 H 1.103074 1.794409 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 -2.019623 0.669704 -0.667183 2 6 0 -0.797568 1.295463 -0.028028 3 6 0 -0.797612 -1.295451 -0.028203 4 6 0 -2.019643 -0.669567 -0.667276 5 1 0 -2.825300 1.274721 -1.072673 6 1 0 -2.825341 -1.274503 -1.072847 7 6 0 -0.698489 0.777028 1.433495 8 1 0 0.211686 1.176057 1.891052 9 1 0 -1.542771 1.168195 2.008172 10 6 0 -0.698517 -0.777212 1.433393 11 1 0 0.211647 -1.176334 1.890888 12 1 0 -1.542816 -1.168424 2.008015 13 1 0 -0.822074 -2.388328 -0.051077 14 1 0 -0.821993 2.388343 -0.050764 15 6 0 0.427334 -0.777237 -0.826212 16 1 0 0.398706 -1.184297 -1.841509 17 6 0 0.427344 0.777314 -0.826136 18 1 0 0.398652 1.184479 -1.841388 19 8 0 1.684786 -1.145043 -0.257604 20 8 0 1.684842 1.145042 -0.257594 21 6 0 2.289460 -0.000015 0.307513 22 1 0 3.358736 -0.000028 0.061687 23 1 0 2.167727 -0.000030 1.403849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121963 1.1815891 1.0826853 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9820535955 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= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc115_exoofb3.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=329172976. 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) = -500.601678775 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.66D+01 3.93D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D+01 9.03D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-01 4.75D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.70D-04 2.30D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.78D-07 8.24D-05. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.43D-10 2.65D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.23D-13 6.55D-08. 1 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.31D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.34 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15235 -19.15235 -10.27715 -10.23832 -10.23813 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18546 -10.18462 -10.18277 Alpha occ. eigenvalues -- -10.18259 -1.08236 -0.99203 -0.86303 -0.75248 Alpha occ. eigenvalues -- -0.74973 -0.74147 -0.64155 -0.61834 -0.59227 Alpha occ. eigenvalues -- -0.58763 -0.52746 -0.50923 -0.49721 -0.48505 Alpha occ. eigenvalues -- -0.44762 -0.43761 -0.43323 -0.40489 -0.40469 Alpha occ. eigenvalues -- -0.39464 -0.38549 -0.37625 -0.35213 -0.33599 Alpha occ. eigenvalues -- -0.32344 -0.30677 -0.29976 -0.26230 -0.26148 Alpha occ. eigenvalues -- -0.23802 Alpha virt. eigenvalues -- 0.01110 0.08126 0.10134 0.10917 0.12973 Alpha virt. eigenvalues -- 0.13588 0.13995 0.14505 0.15454 0.17170 Alpha virt. eigenvalues -- 0.17257 0.17581 0.20127 0.20550 0.20998 Alpha virt. eigenvalues -- 0.21932 0.22306 0.22756 0.23923 0.24599 Alpha virt. eigenvalues -- 0.25432 0.27882 0.31574 0.34381 0.39700 Alpha virt. eigenvalues -- 0.41997 0.48319 0.49676 0.51046 0.53450 Alpha virt. eigenvalues -- 0.54952 0.55038 0.56217 0.59403 0.59478 Alpha virt. eigenvalues -- 0.60466 0.61877 0.63370 0.63600 0.65989 Alpha virt. eigenvalues -- 0.66942 0.67599 0.70483 0.70610 0.76045 Alpha virt. eigenvalues -- 0.77797 0.79642 0.79669 0.81038 0.81875 Alpha virt. eigenvalues -- 0.82724 0.83066 0.83541 0.84272 0.84854 Alpha virt. eigenvalues -- 0.86534 0.88152 0.89963 0.90827 0.91623 Alpha virt. eigenvalues -- 0.92273 0.92600 0.94586 1.01294 1.02099 Alpha virt. eigenvalues -- 1.07890 1.08464 1.09629 1.13830 1.14061 Alpha virt. eigenvalues -- 1.17923 1.20651 1.23635 1.28389 1.29171 Alpha virt. eigenvalues -- 1.34651 1.37277 1.42601 1.42959 1.50381 Alpha virt. eigenvalues -- 1.51874 1.55128 1.56692 1.57225 1.62372 Alpha virt. eigenvalues -- 1.64468 1.67323 1.68783 1.70464 1.71746 Alpha virt. eigenvalues -- 1.73100 1.76986 1.78700 1.79600 1.84601 Alpha virt. eigenvalues -- 1.87185 1.88325 1.88680 1.93939 1.94043 Alpha virt. eigenvalues -- 1.95166 1.95884 1.96117 1.97970 1.98093 Alpha virt. eigenvalues -- 2.00591 2.00656 2.02364 2.03707 2.04411 Alpha virt. eigenvalues -- 2.08579 2.11774 2.12032 2.15573 2.15880 Alpha virt. eigenvalues -- 2.20559 2.24606 2.26403 2.27926 2.29869 Alpha virt. eigenvalues -- 2.31470 2.32705 2.35999 2.36072 2.37792 Alpha virt. eigenvalues -- 2.40036 2.40851 2.45019 2.45725 2.47651 Alpha virt. eigenvalues -- 2.49156 2.49747 2.52988 2.55150 2.56429 Alpha virt. eigenvalues -- 2.56592 2.58293 2.60757 2.60892 2.62753 Alpha virt. eigenvalues -- 2.64459 2.68522 2.70264 2.71902 2.76358 Alpha virt. eigenvalues -- 2.76399 2.77045 2.78397 2.82275 2.83775 Alpha virt. eigenvalues -- 2.83782 2.84609 2.86080 2.90884 2.93564 Alpha virt. eigenvalues -- 2.94185 2.97357 3.00013 3.02907 3.14024 Alpha virt. eigenvalues -- 3.18767 3.25604 3.26996 3.27821 3.35151 Alpha virt. eigenvalues -- 3.36460 3.41423 3.41718 3.43819 3.45487 Alpha virt. eigenvalues -- 3.45976 3.56255 3.67875 4.06219 4.30928 Alpha virt. eigenvalues -- 4.31564 4.39723 4.42144 4.58428 4.63807 Alpha virt. eigenvalues -- 4.69947 4.75831 4.85244 5.20887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934088 0.344784 -0.054268 0.646552 0.377215 -0.046139 2 C 0.344784 5.037882 0.008150 -0.054267 -0.040689 0.005385 3 C -0.054268 0.008150 5.037872 0.344791 0.005385 -0.040689 4 C 0.646552 -0.054267 0.344791 4.934077 -0.046139 0.377215 5 H 0.377215 -0.040689 0.005385 -0.046139 0.626298 -0.007133 6 H -0.046139 0.005385 -0.040689 0.377215 -0.007133 0.626298 7 C -0.028469 0.345228 -0.041338 -0.032380 0.003214 -0.000112 8 H 0.004989 -0.033026 0.001436 0.000977 -0.000193 0.000020 9 H -0.005004 -0.030033 0.001600 0.002062 0.000558 -0.000003 10 C -0.032380 -0.041337 0.345229 -0.028470 -0.000112 0.003214 11 H 0.000977 0.001436 -0.033026 0.004989 0.000020 -0.000193 12 H 0.002062 0.001600 -0.030034 -0.005003 -0.000003 0.000558 13 H 0.007098 -0.000135 0.380738 -0.034958 -0.000136 -0.006555 14 H -0.034957 0.380738 -0.000135 0.007098 -0.006555 -0.000136 15 C -0.017444 -0.049481 0.343505 -0.034646 0.000041 0.002044 16 H 0.001696 0.003113 -0.062440 0.001920 0.000012 0.000387 17 C -0.034646 0.343504 -0.049479 -0.017444 0.002044 0.000041 18 H 0.001921 -0.062443 0.003113 0.001695 0.000387 0.000012 19 O 0.000864 -0.000947 -0.044903 0.002463 0.000003 -0.000053 20 O 0.002463 -0.044900 -0.000946 0.000864 -0.000053 0.000003 21 C -0.000103 0.000868 0.000870 -0.000103 0.000000 0.000000 22 H 0.000015 -0.000404 -0.000404 0.000015 0.000000 0.000000 23 H -0.000114 0.002620 0.002620 -0.000114 0.000000 0.000000 7 8 9 10 11 12 1 C -0.028469 0.004989 -0.005004 -0.032380 0.000977 0.002062 2 C 0.345228 -0.033026 -0.030033 -0.041337 0.001436 0.001600 3 C -0.041338 0.001436 0.001600 0.345229 -0.033026 -0.030034 4 C -0.032380 0.000977 0.002062 -0.028470 0.004989 -0.005003 5 H 0.003214 -0.000193 0.000558 -0.000112 0.000020 -0.000003 6 H -0.000112 0.000020 -0.000003 0.003214 -0.000193 0.000558 7 C 4.975749 0.371780 0.377254 0.359869 -0.032784 -0.030653 8 H 0.371780 0.623378 -0.036260 -0.032785 -0.011461 0.004405 9 H 0.377254 -0.036260 0.627794 -0.030653 0.004405 -0.012163 10 C 0.359869 -0.032785 -0.030653 4.975752 0.371780 0.377254 11 H -0.032784 -0.011461 0.004405 0.371780 0.623369 -0.036259 12 H -0.030653 0.004405 -0.012163 0.377254 -0.036259 0.627794 13 H 0.005253 -0.000144 -0.000152 -0.039748 -0.001534 -0.002838 14 H -0.039748 -0.001534 -0.002838 0.005253 -0.000144 -0.000152 15 C -0.024467 0.002653 0.000252 -0.026454 -0.010730 0.004412 16 H 0.000159 -0.000041 0.000010 0.005979 0.000281 -0.000173 17 C -0.026453 -0.010729 0.004412 -0.024467 0.002653 0.000252 18 H 0.005979 0.000281 -0.000173 0.000159 -0.000041 0.000010 19 O 0.000932 -0.000396 -0.000018 -0.002393 0.009788 0.000157 20 O -0.002391 0.009785 0.000157 0.000931 -0.000396 -0.000018 21 C 0.000739 -0.000847 0.000001 0.000738 -0.000848 0.000001 22 H 0.000132 0.000120 -0.000002 0.000132 0.000120 -0.000002 23 H -0.001229 -0.000430 0.000022 -0.001229 -0.000430 0.000022 13 14 15 16 17 18 1 C 0.007098 -0.034957 -0.017444 0.001696 -0.034646 0.001921 2 C -0.000135 0.380738 -0.049481 0.003113 0.343504 -0.062443 3 C 0.380738 -0.000135 0.343505 -0.062440 -0.049479 0.003113 4 C -0.034958 0.007098 -0.034646 0.001920 -0.017444 0.001695 5 H -0.000136 -0.006555 0.000041 0.000012 0.002044 0.000387 6 H -0.006555 -0.000136 0.002044 0.000387 0.000041 0.000012 7 C 0.005253 -0.039748 -0.024467 0.000159 -0.026453 0.005979 8 H -0.000144 -0.001534 0.002653 -0.000041 -0.010729 0.000281 9 H -0.000152 -0.002838 0.000252 0.000010 0.004412 -0.000173 10 C -0.039748 0.005253 -0.026454 0.005979 -0.024467 0.000159 11 H -0.001534 -0.000144 -0.010730 0.000281 0.002653 -0.000041 12 H -0.002838 -0.000152 0.004412 -0.000173 0.000252 0.000010 13 H 0.643190 -0.000001 -0.036863 -0.005636 0.005671 -0.000175 14 H -0.000001 0.643191 0.005671 -0.000175 -0.036864 -0.005636 15 C -0.036863 0.005671 4.852209 0.385630 0.328108 -0.036629 16 H -0.005636 -0.000175 0.385630 0.647011 -0.036631 -0.007006 17 C 0.005671 -0.036864 0.328108 -0.036631 4.852200 0.385631 18 H -0.000175 -0.005636 -0.036629 -0.007006 0.385631 0.647009 19 O 0.000744 -0.000078 0.219708 -0.041433 -0.030761 0.002677 20 O -0.000078 0.000744 -0.030763 0.002677 0.219710 -0.041434 21 C -0.000338 -0.000339 -0.055850 0.005451 -0.055850 0.005451 22 H -0.000002 -0.000002 0.002673 0.000233 0.002674 0.000232 23 H 0.000081 0.000081 0.001902 -0.000610 0.001900 -0.000610 19 20 21 22 23 1 C 0.000864 0.002463 -0.000103 0.000015 -0.000114 2 C -0.000947 -0.044900 0.000868 -0.000404 0.002620 3 C -0.044903 -0.000946 0.000870 -0.000404 0.002620 4 C 0.002463 0.000864 -0.000103 0.000015 -0.000114 5 H 0.000003 -0.000053 0.000000 0.000000 0.000000 6 H -0.000053 0.000003 0.000000 0.000000 0.000000 7 C 0.000932 -0.002391 0.000739 0.000132 -0.001229 8 H -0.000396 0.009785 -0.000847 0.000120 -0.000430 9 H -0.000018 0.000157 0.000001 -0.000002 0.000022 10 C -0.002393 0.000931 0.000738 0.000132 -0.001229 11 H 0.009788 -0.000396 -0.000848 0.000120 -0.000430 12 H 0.000157 -0.000018 0.000001 -0.000002 0.000022 13 H 0.000744 -0.000078 -0.000338 -0.000002 0.000081 14 H -0.000078 0.000744 -0.000339 -0.000002 0.000081 15 C 0.219708 -0.030763 -0.055850 0.002673 0.001902 16 H -0.041433 0.002677 0.005451 0.000233 -0.000610 17 C -0.030761 0.219710 -0.055850 0.002674 0.001900 18 H 0.002677 -0.041434 0.005451 0.000232 -0.000610 19 O 8.277276 -0.048702 0.263812 -0.033091 -0.053245 20 O -0.048702 8.277262 0.263818 -0.033093 -0.053242 21 C 0.263812 0.263818 4.518282 0.382779 0.362891 22 H -0.033091 -0.033093 0.382779 0.651658 -0.075063 23 H -0.053245 -0.053242 0.362891 -0.075063 0.735541 Mulliken charges: 1 1 C -0.071197 2 C -0.117645 3 C -0.117645 4 C -0.071194 5 H 0.085836 6 H 0.085836 7 C -0.186264 8 H 0.108021 9 H 0.098772 10 C -0.186262 11 H 0.108026 12 H 0.098771 13 H 0.086517 14 H 0.086517 15 C 0.174519 16 H 0.099588 17 C 0.174523 18 H 0.099589 19 O -0.522403 20 O -0.522398 21 C 0.308576 22 H 0.101281 23 H 0.078635 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014639 2 C -0.031128 3 C -0.031127 4 C 0.014643 7 C 0.020529 10 C 0.020535 15 C 0.274108 17 C 0.274111 19 O -0.522403 20 O -0.522398 21 C 0.488492 APT charges: 1 1 C -0.030746 2 C 0.043349 3 C 0.043355 4 C -0.030742 5 H 0.008609 6 H 0.008609 7 C 0.069569 8 H -0.021480 9 H -0.038010 10 C 0.069566 11 H -0.021473 12 H -0.038009 13 H -0.043820 14 H -0.043820 15 C 0.436598 16 H -0.063942 17 C 0.436609 18 H -0.063936 19 O -0.688715 20 O -0.688718 21 C 0.833512 22 H -0.073590 23 H -0.102775 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022137 2 C -0.000471 3 C -0.000466 4 C -0.022133 7 C 0.010078 10 C 0.010084 15 C 0.372656 17 C 0.372673 19 O -0.688715 20 O -0.688718 21 C 0.657148 Electronic spatial extent (au): = 1323.2631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3803 Y= 0.0000 Z= 0.1184 Tot= 1.3854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4847 YY= -66.7117 ZZ= -63.4768 XY= -0.0001 XZ= 2.2473 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4064 YY= -1.8206 ZZ= 1.4143 XY= -0.0001 XZ= 2.2473 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2409 YYY= 0.0006 ZZZ= -2.8202 XYY= -8.7298 XXY= -0.0005 XXZ= 1.6821 XZZ= 5.9478 YZZ= -0.0002 YYZ= -2.1604 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6912 YYYY= -446.5307 ZZZZ= -383.1671 XXXY= -0.0018 XXXZ= 18.3793 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= -7.8687 ZZZY= 0.0007 XXYY= -234.4309 XXZZ= -209.8670 YYZZ= -135.9464 XXYZ= 0.0002 YYXZ= 4.0394 ZZXY= 0.0006 N-N= 6.769820535955D+02 E-N=-2.519209666392D+03 KE= 4.960456641874D+02 Exact polarizability: 97.053 0.000 88.182 6.496 0.001 79.779 Approx polarizability: 133.163 0.000 144.611 10.760 0.002 115.936 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 --- -9.3473 -3.1568 0.0008 0.0009 0.0011 6.2020 Low frequencies --- 109.3022 159.5378 236.2580 Diagonal vibrational polarizability: 12.1441196 3.4484729 9.8374630 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 -- 109.3004 159.5361 236.2573 Red. masses -- 5.2840 2.3073 4.1824 Frc consts -- 0.0372 0.0346 0.1375 IR Inten -- 0.0513 7.9339 4.6151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.06 2 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.06 5 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 6 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 7 6 -0.07 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 8 1 -0.12 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 9 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 10 6 0.07 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 11 1 0.12 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 12 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 13 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 14 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 15 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 16 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 17 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 18 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 19 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 20 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 21 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 22 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 23 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 4 5 6 A A A Frequencies -- 249.2377 349.7547 366.8530 Red. masses -- 1.8082 2.4568 4.4995 Frc consts -- 0.0662 0.1771 0.3568 IR Inten -- 0.0795 1.2762 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 2 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 3 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 4 6 0.01 -0.03 -0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 5 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 6 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 7 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 8 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 9 1 0.40 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 10 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 11 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 12 1 -0.40 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 13 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 14 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 15 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 16 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 17 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 18 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 19 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 20 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 21 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 23 1 0.00 -0.03 0.00 0.06 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 396.9364 488.8834 583.6947 Red. masses -- 4.5360 4.1438 4.1043 Frc consts -- 0.4211 0.5835 0.8239 IR Inten -- 0.4172 1.9159 0.3555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.21 0.20 0.00 0.08 0.09 -0.13 0.18 2 6 -0.10 0.04 0.10 0.17 0.02 0.00 0.19 -0.09 0.01 3 6 0.10 0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.01 4 6 0.14 0.02 -0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 5 1 -0.26 -0.01 0.41 0.13 -0.04 0.16 0.13 0.04 0.35 6 1 0.26 -0.01 -0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 7 6 -0.03 0.16 0.09 -0.04 0.00 0.01 0.03 0.09 0.03 8 1 -0.01 0.17 0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 9 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 10 6 0.03 0.16 -0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 11 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 12 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 13 1 0.02 0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 14 1 -0.02 0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 15 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.01 16 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.01 17 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 0.09 -0.03 -0.01 18 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 0.10 -0.04 -0.01 19 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 20 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 0.06 0.10 0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 22 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 23 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 620.5170 638.2675 717.2813 Red. masses -- 3.7086 5.9078 1.5306 Frc consts -- 0.8413 1.4180 0.4640 IR Inten -- 0.3727 3.9847 36.0056 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 -0.14 0.14 0.01 0.07 -0.04 0.00 0.12 2 6 0.02 -0.03 0.13 -0.03 0.29 -0.01 -0.02 0.03 0.02 3 6 -0.02 -0.03 -0.13 -0.03 -0.29 -0.01 -0.02 -0.03 0.02 4 6 -0.16 -0.06 0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 5 1 0.31 0.02 -0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.59 6 1 -0.31 0.02 0.33 -0.03 0.19 0.13 0.30 0.02 -0.59 7 6 0.01 0.11 0.14 -0.01 0.05 -0.22 0.00 0.01 -0.05 8 1 0.07 0.04 0.08 0.04 -0.09 -0.21 -0.06 0.01 0.05 9 1 0.07 0.09 0.24 0.07 -0.07 -0.03 -0.06 -0.06 -0.09 10 6 -0.01 0.11 -0.14 -0.01 -0.05 -0.22 0.00 -0.01 -0.05 11 1 -0.07 0.04 -0.08 0.04 0.09 -0.21 -0.06 -0.01 0.05 12 1 -0.07 0.09 -0.24 0.07 0.07 -0.03 -0.06 0.06 -0.09 13 1 -0.02 -0.03 0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 14 1 0.02 -0.03 -0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 15 6 0.05 -0.05 -0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 16 1 0.20 0.07 -0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 17 6 -0.05 -0.05 0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 18 1 -0.20 0.07 0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 19 8 0.04 -0.02 0.02 0.02 0.00 -0.03 0.01 0.01 0.01 20 8 -0.04 -0.02 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 21 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 22 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 23 1 0.00 0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 13 14 15 A A A Frequencies -- 743.1594 792.4283 795.7012 Red. masses -- 9.8426 5.0962 3.8456 Frc consts -- 3.2028 1.8855 1.4346 IR Inten -- 0.2120 5.0709 0.0525 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 2 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 3 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 4 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 5 1 0.02 0.01 0.04 0.15 -0.03 0.05 -0.16 -0.15 0.11 6 1 0.02 -0.01 0.04 -0.15 -0.03 -0.05 -0.16 0.15 0.11 7 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.15 8 1 -0.01 -0.02 -0.01 -0.06 -0.07 0.31 0.07 -0.03 0.05 9 1 -0.02 0.00 -0.07 -0.10 -0.06 -0.19 0.08 0.14 0.28 10 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.15 11 1 -0.01 0.02 -0.01 0.06 -0.07 -0.31 0.07 0.03 0.05 12 1 -0.02 0.00 -0.07 0.09 -0.06 0.19 0.08 -0.14 0.28 13 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.19 -0.20 -0.04 14 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.19 0.20 -0.04 15 6 -0.12 0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 16 1 -0.03 0.05 0.05 -0.01 0.15 0.18 0.17 -0.25 -0.13 17 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 18 1 -0.03 -0.05 0.05 0.00 0.15 -0.18 0.17 0.25 -0.13 19 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.02 20 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.02 21 6 0.18 0.00 0.16 0.00 -0.04 0.00 0.04 0.00 0.04 22 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 23 1 0.45 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 16 17 18 A A A Frequencies -- 828.4252 833.3678 867.3793 Red. masses -- 1.5170 2.6220 2.2066 Frc consts -- 0.6134 1.0729 0.9781 IR Inten -- 7.9669 4.6182 6.9282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 2 6 0.01 0.05 -0.02 0.00 0.11 -0.03 0.04 0.03 -0.10 3 6 0.01 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.03 -0.10 4 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 5 1 -0.08 0.01 -0.01 -0.14 -0.20 -0.13 0.07 -0.01 -0.20 6 1 -0.08 -0.01 -0.01 0.14 -0.20 0.13 0.07 0.01 -0.20 7 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 8 1 -0.19 0.34 0.34 0.02 -0.16 0.32 0.10 -0.02 -0.04 9 1 -0.23 -0.29 -0.22 -0.01 -0.16 0.24 0.09 0.31 0.14 10 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 11 1 -0.19 -0.34 0.34 -0.02 -0.16 -0.32 0.10 0.02 -0.04 12 1 -0.23 0.29 -0.22 0.01 -0.16 -0.24 0.09 -0.31 0.14 13 1 -0.01 -0.05 -0.07 -0.03 0.11 0.14 0.19 -0.02 -0.38 14 1 -0.01 0.05 -0.07 0.03 0.11 -0.14 0.19 0.02 -0.38 15 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 16 1 0.01 0.08 0.00 -0.15 -0.24 0.16 0.01 0.29 -0.02 17 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 18 1 0.01 -0.08 0.00 0.15 -0.24 -0.16 0.01 -0.29 -0.02 19 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 20 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 22 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 23 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 19 20 21 A A A Frequencies -- 949.9447 959.9499 966.0046 Red. masses -- 2.3504 2.4327 1.3985 Frc consts -- 1.2496 1.3208 0.7689 IR Inten -- 15.0845 0.2148 1.2007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.07 0.14 -0.04 0.06 0.09 0.00 -0.07 2 6 0.09 0.04 -0.02 -0.13 -0.11 -0.05 -0.02 0.02 -0.02 3 6 -0.09 0.04 0.02 -0.13 0.11 -0.05 0.02 0.02 0.02 4 6 0.08 -0.02 0.07 0.14 0.04 0.06 -0.09 0.00 0.07 5 1 -0.32 -0.23 0.10 0.14 -0.05 0.10 -0.20 0.07 0.61 6 1 0.32 -0.23 -0.10 0.14 0.05 0.10 0.20 0.07 -0.61 7 6 0.06 -0.01 -0.03 0.01 0.08 0.01 -0.04 -0.01 0.01 8 1 -0.03 -0.06 0.20 -0.06 0.36 -0.11 0.03 -0.02 -0.12 9 1 -0.05 0.01 -0.19 -0.08 -0.07 -0.04 0.05 -0.02 0.16 10 6 -0.06 -0.01 0.03 0.01 -0.08 0.01 0.04 -0.01 -0.01 11 1 0.03 -0.06 -0.20 -0.06 -0.36 -0.11 -0.03 -0.02 0.12 12 1 0.05 0.01 0.19 -0.08 0.07 -0.04 -0.05 -0.02 -0.16 13 1 -0.26 0.05 0.02 -0.41 0.12 -0.24 0.09 0.01 0.06 14 1 0.26 0.05 -0.02 -0.41 -0.12 -0.24 -0.09 0.01 -0.06 15 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 -0.03 -0.01 0.00 16 1 -0.07 0.19 -0.20 -0.02 -0.02 0.01 -0.06 -0.03 0.01 17 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 0.03 -0.01 0.00 18 1 0.07 0.19 0.20 -0.02 0.02 0.01 0.06 -0.03 -0.01 19 8 -0.01 -0.07 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 20 8 0.01 -0.07 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 21 6 0.00 0.16 0.00 0.04 0.00 0.03 0.00 0.03 0.00 22 1 0.00 0.27 0.00 0.04 0.00 0.02 0.00 0.05 0.00 23 1 0.00 0.07 0.00 0.02 0.00 0.02 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 985.3066 997.7260 1022.9867 Red. masses -- 2.5965 4.8947 4.5246 Frc consts -- 1.4852 2.8708 2.7898 IR Inten -- 35.9980 16.1591 10.7745 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.12 -0.02 -0.01 0.02 0.09 -0.09 0.05 2 6 -0.04 0.08 -0.04 -0.03 -0.01 -0.01 0.04 0.25 -0.01 3 6 0.04 0.08 0.04 -0.03 0.01 -0.01 -0.04 0.25 0.01 4 6 -0.04 -0.02 -0.12 -0.02 0.01 0.02 -0.09 -0.09 -0.05 5 1 0.31 0.10 -0.24 0.04 0.04 -0.02 0.07 -0.13 0.05 6 1 -0.31 0.10 0.24 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 7 6 -0.06 -0.03 -0.02 0.00 0.01 0.00 -0.01 -0.07 -0.12 8 1 0.03 -0.06 -0.19 -0.01 0.06 -0.01 -0.02 -0.14 -0.04 9 1 0.08 -0.06 0.20 0.00 -0.06 0.04 0.01 -0.10 -0.08 10 6 0.06 -0.03 0.02 0.00 -0.01 0.00 0.01 -0.07 0.12 11 1 -0.03 -0.06 0.19 -0.01 -0.06 -0.01 0.02 -0.14 0.04 12 1 -0.08 -0.06 -0.20 0.00 0.06 0.04 -0.01 -0.10 0.08 13 1 0.19 0.07 0.11 -0.29 0.01 0.03 -0.11 0.25 0.14 14 1 -0.19 0.07 -0.11 -0.29 -0.01 0.03 0.11 0.25 -0.14 15 6 -0.09 -0.04 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 16 1 -0.26 0.00 -0.06 0.34 -0.06 0.10 0.30 -0.20 -0.07 17 6 0.09 -0.04 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 18 1 0.26 0.00 0.06 0.34 0.06 0.10 -0.30 -0.20 0.07 19 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 20 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 21 6 0.00 0.20 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 22 1 0.00 0.29 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 23 1 0.00 0.12 0.00 -0.21 0.00 -0.20 0.00 -0.12 0.00 25 26 27 A A A Frequencies -- 1025.7117 1048.5828 1062.9726 Red. masses -- 2.4574 2.1290 3.0577 Frc consts -- 1.5233 1.3792 2.0356 IR Inten -- 8.1079 0.9665 10.5798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 0.00 0.04 0.03 0.04 0.02 -0.02 2 6 0.08 -0.05 0.07 -0.01 -0.05 -0.16 -0.10 0.00 0.02 3 6 0.08 0.05 0.07 0.01 -0.05 0.16 0.10 0.00 -0.02 4 6 -0.04 -0.01 -0.03 0.00 0.04 -0.03 -0.04 0.02 0.02 5 1 0.05 0.19 0.06 0.11 0.19 0.04 0.09 0.17 0.11 6 1 0.05 -0.19 0.06 -0.11 0.19 -0.04 -0.09 0.17 -0.11 7 6 -0.01 0.18 -0.06 0.02 -0.02 0.07 0.12 0.00 -0.01 8 1 0.03 0.16 -0.10 0.02 -0.11 0.14 -0.07 0.09 0.29 9 1 0.01 0.36 -0.15 -0.01 -0.12 0.09 -0.12 -0.06 -0.33 10 6 -0.01 -0.18 -0.06 -0.02 -0.02 -0.07 -0.12 0.00 0.01 11 1 0.03 -0.16 -0.10 -0.02 -0.11 -0.14 0.07 0.09 -0.29 12 1 0.01 -0.36 -0.15 0.01 -0.12 -0.09 0.12 -0.06 0.33 13 1 0.05 0.04 0.00 0.02 -0.06 0.54 0.36 0.00 -0.01 14 1 0.05 -0.04 0.00 -0.02 -0.06 -0.54 -0.36 0.00 0.01 15 6 -0.05 -0.10 0.01 0.07 0.05 -0.07 0.16 -0.05 0.06 16 1 -0.12 -0.41 0.13 0.09 0.17 -0.12 -0.02 -0.06 0.06 17 6 -0.05 0.10 0.01 -0.07 0.05 0.07 -0.16 -0.05 -0.06 18 1 -0.12 0.41 0.13 -0.09 0.17 0.12 0.02 -0.06 -0.06 19 8 0.02 0.02 0.01 0.00 0.01 0.02 -0.11 -0.04 -0.06 20 8 0.02 -0.02 0.01 0.00 0.01 -0.02 0.11 -0.04 0.06 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.15 0.00 22 1 -0.02 0.00 -0.04 0.00 0.01 0.00 0.00 -0.07 0.00 23 1 0.04 0.00 0.01 0.00 -0.07 0.00 0.00 -0.11 0.00 28 29 30 A A A Frequencies -- 1088.8245 1113.3113 1133.8409 Red. masses -- 2.7615 2.8934 2.0081 Frc consts -- 1.9289 2.1129 1.5211 IR Inten -- 24.2433 13.1169 117.3370 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 -0.01 0.01 2 6 -0.06 0.03 0.16 0.09 -0.01 0.00 -0.02 -0.01 -0.01 3 6 -0.06 -0.03 0.16 -0.09 -0.01 0.00 -0.02 0.01 -0.01 4 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 0.01 0.01 5 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 -0.13 -0.27 -0.08 6 1 -0.18 0.17 0.05 0.03 -0.08 0.01 -0.13 0.27 -0.08 7 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 0.01 8 1 -0.04 0.34 -0.22 0.06 -0.09 -0.26 -0.01 0.06 -0.06 9 1 -0.02 -0.11 0.08 0.10 0.12 0.26 -0.02 -0.15 0.07 10 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 0.01 11 1 -0.04 -0.34 -0.22 -0.06 -0.09 0.26 -0.01 -0.06 -0.06 12 1 -0.02 0.11 0.08 -0.10 0.12 -0.26 -0.02 0.15 0.07 13 1 0.26 -0.04 0.25 -0.40 0.00 0.04 0.29 0.01 -0.16 14 1 0.26 0.04 0.25 0.40 0.00 -0.04 0.29 -0.01 -0.16 15 6 0.11 0.13 -0.06 0.16 0.04 0.13 -0.07 0.04 -0.02 16 1 0.00 0.18 -0.08 0.13 0.23 0.05 -0.03 -0.28 0.12 17 6 0.11 -0.13 -0.06 -0.16 0.04 -0.13 -0.07 -0.04 -0.02 18 1 0.00 -0.18 -0.08 -0.13 0.23 -0.05 -0.03 0.28 0.12 19 8 -0.04 -0.01 0.00 -0.07 -0.04 -0.05 0.08 0.03 0.08 20 8 -0.04 0.01 0.00 0.07 -0.04 0.05 0.08 -0.03 0.08 21 6 0.02 0.00 -0.01 0.00 0.10 0.00 -0.06 0.00 -0.18 22 1 0.03 0.00 0.07 0.00 -0.05 0.00 0.05 0.00 0.23 23 1 -0.10 0.00 -0.03 0.00 -0.12 0.00 -0.39 0.00 -0.20 31 32 33 A A A Frequencies -- 1149.9395 1163.0647 1186.3642 Red. masses -- 1.3230 1.0847 2.0943 Frc consts -- 1.0308 0.8645 1.7367 IR Inten -- 29.3551 8.2496 119.2966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 2 6 -0.01 0.02 0.03 0.01 -0.02 -0.02 -0.02 0.01 0.02 3 6 -0.01 -0.02 0.03 0.01 0.02 -0.02 -0.02 -0.01 0.02 4 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 5 1 0.21 0.40 0.14 -0.17 -0.32 -0.09 0.06 0.11 0.05 6 1 0.21 -0.40 0.14 -0.17 0.32 -0.09 0.06 -0.11 0.05 7 6 0.00 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 8 1 0.01 -0.11 0.08 0.01 0.02 0.01 0.00 0.04 -0.04 9 1 0.00 0.07 -0.05 -0.02 0.33 -0.25 -0.01 0.04 -0.04 10 6 0.00 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 11 1 0.01 0.11 0.08 0.01 -0.02 0.01 0.00 -0.04 -0.04 12 1 0.00 -0.07 -0.05 -0.02 -0.33 -0.25 -0.01 -0.04 -0.04 13 1 -0.24 -0.02 0.03 -0.13 0.02 0.31 0.01 -0.01 0.09 14 1 -0.24 0.02 0.03 -0.13 -0.02 0.31 0.01 0.01 0.09 15 6 -0.02 0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 -0.04 16 1 0.04 0.23 -0.11 0.06 0.21 -0.09 0.07 0.18 -0.09 17 6 -0.02 -0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 -0.04 18 1 0.04 -0.23 -0.11 0.06 -0.21 -0.09 0.07 -0.18 -0.09 19 8 0.02 0.02 0.05 0.01 0.01 0.01 0.11 0.00 0.02 20 8 0.02 -0.02 0.05 0.01 -0.01 0.01 0.11 0.00 0.02 21 6 0.02 0.00 -0.10 0.01 0.00 -0.03 -0.21 0.00 0.03 22 1 0.12 0.00 0.29 0.04 0.00 0.09 -0.36 0.00 -0.61 23 1 -0.31 0.00 -0.13 -0.09 0.00 -0.04 0.48 0.00 0.12 34 35 36 A A A Frequencies -- 1201.8478 1212.7633 1260.5012 Red. masses -- 1.2953 1.0615 1.1807 Frc consts -- 1.1023 0.9199 1.1053 IR Inten -- 3.5715 0.0208 0.2148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 2 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 3 6 0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 0.01 4 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 0.01 0.01 5 1 0.14 0.22 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 6 1 0.14 -0.22 0.02 0.00 0.00 0.00 0.02 0.02 0.01 7 6 -0.02 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.00 8 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 0.04 -0.40 0.14 9 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 0.04 0.40 -0.10 10 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.00 11 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 -0.04 -0.40 -0.14 12 1 -0.01 0.02 0.05 0.01 0.01 0.01 -0.04 0.40 0.10 13 1 0.20 -0.03 0.31 0.00 0.00 -0.04 0.34 -0.01 -0.06 14 1 0.20 0.03 0.31 0.00 0.00 0.04 -0.34 -0.01 0.06 15 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 16 1 0.06 0.05 -0.02 -0.01 -0.07 0.03 0.05 -0.14 0.03 17 6 -0.02 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 18 1 0.06 -0.05 -0.02 0.01 -0.07 -0.03 -0.05 -0.14 -0.03 19 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 21 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 0.04 0.00 0.05 0.00 0.70 0.00 0.00 -0.04 0.00 23 1 -0.06 0.00 -0.02 0.00 -0.70 0.00 0.00 0.02 0.00 37 38 39 A A A Frequencies -- 1281.8619 1296.4193 1317.7372 Red. masses -- 1.4951 1.6536 1.2655 Frc consts -- 1.4474 1.6375 1.2947 IR Inten -- 3.3719 0.5879 0.2977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 2 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 3 6 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 4 6 -0.03 0.03 0.00 0.01 0.02 0.01 0.02 0.03 0.00 5 1 -0.08 -0.15 -0.07 -0.05 -0.04 -0.02 -0.11 -0.13 -0.05 6 1 -0.08 0.15 -0.07 0.05 -0.04 0.02 0.11 -0.13 0.05 7 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 8 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 -0.01 0.22 -0.15 9 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 -0.21 0.11 10 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 11 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.22 0.15 12 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 -0.21 -0.11 13 1 -0.27 0.03 -0.08 0.04 -0.02 0.52 0.33 -0.02 0.13 14 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.52 -0.33 -0.02 -0.13 15 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 16 1 -0.20 0.29 -0.16 0.11 0.24 -0.05 0.34 -0.26 0.09 17 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 18 1 -0.20 -0.29 -0.16 -0.11 0.24 0.05 -0.34 -0.26 -0.09 19 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 20 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 40 41 42 A A A Frequencies -- 1329.5072 1338.0714 1364.3379 Red. masses -- 1.3075 1.3151 1.6684 Frc consts -- 1.3617 1.3873 1.8297 IR Inten -- 0.7091 0.0056 0.3356 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 2 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.08 0.06 0.01 3 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.08 -0.06 0.01 4 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 5 1 -0.13 -0.22 -0.07 0.06 0.14 0.04 -0.03 -0.02 -0.03 6 1 0.13 -0.22 0.07 -0.06 0.14 -0.04 -0.03 0.02 -0.03 7 6 0.00 -0.02 0.03 0.00 0.07 -0.05 -0.01 -0.06 0.02 8 1 0.01 0.16 -0.13 0.00 -0.18 0.17 -0.01 0.20 -0.21 9 1 -0.02 0.05 -0.05 0.03 -0.36 0.29 0.00 0.11 -0.09 10 6 0.00 -0.02 -0.03 0.00 0.07 0.05 -0.01 0.06 0.02 11 1 -0.01 0.16 0.13 0.00 -0.18 -0.17 -0.01 -0.20 -0.21 12 1 0.02 0.05 0.05 -0.03 -0.36 -0.29 0.00 -0.11 -0.09 13 1 0.34 0.00 -0.03 0.13 0.00 -0.36 -0.46 -0.05 -0.04 14 1 -0.34 0.00 0.03 -0.13 0.00 0.36 -0.46 0.05 -0.04 15 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.01 0.12 0.00 16 1 -0.12 0.43 -0.17 0.07 0.14 -0.07 -0.01 -0.33 0.19 17 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.01 -0.12 0.00 18 1 0.12 0.43 0.17 -0.07 0.14 0.07 -0.01 0.33 0.19 19 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 20 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.12 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 23 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1369.8166 1386.2747 1386.8758 Red. masses -- 1.2566 1.4686 1.3196 Frc consts -- 1.3892 1.6628 1.4954 IR Inten -- 7.8222 0.1555 1.1447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 0.02 0.03 -0.01 -0.01 -0.01 2 6 0.03 -0.02 -0.02 -0.07 0.00 -0.06 0.01 0.00 0.09 3 6 0.03 0.02 -0.02 0.07 0.00 0.06 0.01 0.00 0.08 4 6 0.00 0.01 0.00 -0.07 0.02 -0.03 -0.01 0.01 -0.01 5 1 -0.01 -0.03 0.00 -0.08 -0.22 -0.04 -0.02 -0.02 0.00 6 1 -0.01 0.03 0.00 0.08 -0.22 0.04 -0.02 0.02 0.00 7 6 -0.01 0.06 -0.02 0.01 0.00 0.02 0.00 -0.06 0.01 8 1 0.01 -0.11 0.08 0.01 -0.08 0.09 0.01 0.14 -0.19 9 1 0.02 -0.19 0.20 -0.02 0.10 -0.08 -0.03 0.10 -0.15 10 6 -0.01 -0.06 -0.02 -0.01 0.00 -0.02 0.00 0.06 0.01 11 1 0.01 0.11 0.08 -0.01 -0.09 -0.09 0.01 -0.14 -0.19 12 1 0.02 0.19 0.20 0.02 0.10 0.08 -0.03 -0.11 -0.15 13 1 -0.08 0.03 0.22 -0.12 0.01 -0.18 0.08 0.01 -0.43 14 1 -0.08 -0.03 0.22 0.12 0.01 0.18 0.08 -0.01 -0.43 15 6 -0.06 0.03 0.01 -0.06 -0.02 0.02 -0.03 -0.05 0.00 16 1 0.57 -0.10 0.06 0.54 0.15 -0.05 0.42 0.14 -0.09 17 6 -0.06 -0.03 0.01 0.06 -0.02 -0.02 -0.03 0.05 0.00 18 1 0.57 0.10 0.06 -0.53 0.14 0.05 0.43 -0.14 -0.09 19 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 20 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 -0.01 0.00 -0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.02 0.00 0.02 0.00 0.21 0.00 0.02 0.00 0.04 23 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1402.2009 1448.9927 1506.0263 Red. masses -- 1.5327 1.2765 1.0743 Frc consts -- 1.7756 1.5791 1.4356 IR Inten -- 0.7687 8.2001 1.1081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.02 0.05 0.01 0.02 0.00 0.01 0.00 0.00 -0.01 3 6 -0.02 0.05 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 4 6 0.09 -0.06 0.05 0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.21 0.45 0.11 0.01 0.02 0.00 -0.01 -0.02 0.00 6 1 -0.21 0.45 -0.11 -0.01 0.02 0.00 0.01 -0.02 0.00 7 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 8 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 0.32 9 1 0.00 0.15 -0.10 0.00 -0.01 0.01 0.32 0.24 0.28 10 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 11 1 0.01 0.16 0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 12 1 0.00 0.15 0.10 0.00 -0.01 -0.01 -0.32 0.24 -0.28 13 1 0.06 0.05 0.02 0.05 0.00 -0.01 0.00 -0.01 -0.01 14 1 -0.06 0.05 -0.02 -0.05 0.00 0.01 0.00 -0.01 0.01 15 6 -0.05 -0.03 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 16 1 0.31 0.18 -0.07 -0.18 0.08 -0.02 -0.01 0.00 0.00 17 6 0.05 -0.03 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 18 1 -0.31 0.18 0.07 0.18 0.08 0.02 0.01 0.00 0.00 19 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.00 0.62 0.00 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1524.1851 1575.1364 1685.8515 Red. masses -- 1.0983 1.0936 5.7921 Frc consts -- 1.5033 1.5986 9.6989 IR Inten -- 6.5313 4.2156 1.1148 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 0.05 0.46 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 7 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 0.01 -0.01 8 1 0.29 -0.26 -0.31 0.05 -0.05 -0.04 -0.03 0.01 0.06 9 1 -0.32 -0.24 -0.27 -0.05 -0.03 -0.04 0.04 0.00 0.05 10 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 11 1 0.29 0.26 -0.31 0.05 0.05 -0.04 -0.03 -0.01 0.06 12 1 -0.32 0.24 -0.27 -0.05 0.03 -0.04 0.04 0.00 0.05 13 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 14 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 15 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 16 1 -0.03 0.00 0.01 0.01 0.00 -0.01 0.04 0.03 0.00 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 18 1 -0.03 0.00 0.01 0.01 0.00 -0.01 0.04 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.02 0.00 0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 23 1 0.11 0.00 0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2968.1920 3054.1769 3062.8992 Red. masses -- 1.0693 1.0963 1.0615 Frc consts -- 5.5506 6.0253 5.8671 IR Inten -- 102.9570 88.7473 18.3085 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 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 -0.03 -0.04 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.40 0.16 0.19 9 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.39 0.17 0.25 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 11 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.40 0.16 -0.19 12 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.39 0.17 -0.25 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 1 0.00 -0.01 -0.01 0.00 -0.03 -0.08 0.00 0.05 0.12 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.00 0.01 -0.01 0.00 0.03 -0.08 0.00 0.05 -0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.08 0.00 -0.04 0.00 0.00 0.00 22 1 -0.19 0.00 0.07 -0.94 0.00 0.23 0.00 0.00 0.00 23 1 0.14 0.00 -0.97 -0.01 0.00 0.18 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3066.5600 3072.3906 3080.2351 Red. masses -- 1.0866 1.0623 1.0873 Frc consts -- 6.0202 5.9081 6.0778 IR Inten -- 1.7240 32.7658 74.2493 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 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.00 0.01 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 8 1 -0.09 -0.03 -0.04 0.40 0.16 0.19 0.06 0.02 0.03 9 1 0.09 -0.04 -0.06 -0.38 0.16 0.24 -0.07 0.03 0.05 10 6 0.00 0.01 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 11 1 0.09 -0.03 0.04 0.40 -0.16 0.19 0.06 -0.02 0.03 12 1 -0.09 -0.04 0.06 -0.38 -0.16 0.24 -0.07 -0.03 0.05 13 1 0.00 -0.09 0.00 0.00 0.19 0.00 0.00 -0.21 -0.01 14 1 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 0.21 -0.01 15 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 16 1 0.01 0.25 0.63 0.00 -0.02 -0.05 0.01 0.25 0.61 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 -0.01 0.25 -0.63 0.00 0.02 -0.05 0.01 -0.25 0.61 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.03 0.00 -0.01 -0.11 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4551 3097.1589 3099.4812 Red. masses -- 1.0862 1.0877 1.1067 Frc consts -- 6.1243 6.1471 6.2643 IR Inten -- 74.8112 1.7242 0.1848 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 0.06 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 -0.06 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 0.04 -0.03 0.02 -0.03 0.03 -0.01 0.00 0.00 0.00 6 1 -0.04 -0.03 -0.02 -0.03 -0.03 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.01 0.01 -0.07 0.00 0.00 8 1 0.07 0.03 0.04 -0.10 -0.04 -0.05 0.42 0.18 0.21 9 1 -0.04 0.02 0.03 0.09 -0.04 -0.06 0.38 -0.17 -0.26 10 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.07 0.00 0.00 11 1 -0.07 0.03 -0.04 -0.10 0.04 -0.05 -0.42 0.18 -0.21 12 1 0.04 0.02 -0.03 0.09 0.04 -0.06 -0.38 -0.17 0.26 13 1 0.02 0.69 0.01 0.02 0.64 0.01 0.00 -0.02 0.00 14 1 -0.02 0.69 -0.01 0.02 -0.64 0.01 0.00 -0.02 0.00 15 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 16 1 0.00 0.04 0.10 0.00 0.09 0.21 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 18 1 0.00 0.04 -0.10 0.00 -0.09 0.21 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3118.1181 3181.2996 3203.8307 Red. masses -- 1.1059 1.0857 1.1022 Frc consts -- 6.3349 6.4739 6.6656 IR Inten -- 39.7040 6.8553 29.0893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 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 0.04 0.03 0.02 -0.05 -0.04 -0.02 5 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 6 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.39 0.26 7 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.38 -0.18 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.38 0.18 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 14 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.04 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 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 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 -- 896.901161527.384811666.91203 X 0.99994 0.00000 0.01127 Y 0.00000 1.00000 0.00000 Z -0.01127 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09657 0.05671 0.05196 Rotational constants (GHZ): 2.01220 1.18159 1.08269 Zero-point vibrational energy 524070.3 (Joules/Mol) 125.25581 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.26 229.54 339.92 358.60 503.22 (Kelvin) 527.82 571.10 703.39 839.81 892.78 918.32 1032.01 1069.24 1140.13 1144.84 1191.92 1199.03 1247.96 1366.76 1381.15 1389.86 1417.63 1435.50 1471.85 1475.77 1508.67 1529.38 1566.57 1601.80 1631.34 1654.50 1673.39 1706.91 1729.19 1744.89 1813.58 1844.31 1865.26 1895.93 1912.86 1925.18 1962.98 1970.86 1994.54 1995.40 2017.45 2084.77 2166.83 2192.96 2266.27 2425.56 4270.56 4394.27 4406.82 4412.09 4420.48 4431.77 4450.79 4456.12 4459.46 4486.27 4577.17 4609.59 Zero-point correction= 0.199608 (Hartree/Particle) Thermal correction to Energy= 0.207671 Thermal correction to Enthalpy= 0.208615 Thermal correction to Gibbs Free Energy= 0.166879 Sum of electronic and zero-point Energies= -500.402071 Sum of electronic and thermal Energies= -500.394008 Sum of electronic and thermal Enthalpies= -500.393064 Sum of electronic and thermal Free Energies= -500.434799 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.315 33.892 87.840 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.214 Vibrational 128.538 27.931 17.658 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 Vibration 3 0.655 1.785 1.831 Vibration 4 0.662 1.764 1.736 Vibration 5 0.727 1.576 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.763 1.477 0.974 Vibration 8 0.845 1.275 0.687 Vibration 9 0.941 1.067 0.479 Vibration 10 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.174162D-76 -76.759048 -176.744239 Total V=0 0.113238D+16 15.053991 34.663095 Vib (Bot) 0.436741D-90 -90.359776 -208.061074 Vib (Bot) 1 0.187412D+01 0.272798 0.628140 Vib (Bot) 2 0.126739D+01 0.102910 0.236959 Vib (Bot) 3 0.831352D+00 -0.080215 -0.184702 Vib (Bot) 4 0.783357D+00 -0.106040 -0.244167 Vib (Bot) 5 0.527595D+00 -0.277699 -0.639426 Vib (Bot) 6 0.497336D+00 -0.303350 -0.698490 Vib (Bot) 7 0.450035D+00 -0.346754 -0.798431 Vib (Bot) 8 0.339483D+00 -0.469182 -1.080332 Vib (Bot) 9 0.260098D+00 -0.584863 -1.346696 Vib (Bot) 10 0.235547D+00 -0.627922 -1.445844 Vib (V=0) 0.283963D+02 1.453262 3.346260 Vib (V=0) 1 0.243967D+01 0.387332 0.891864 Vib (V=0) 2 0.186245D+01 0.270085 0.621894 Vib (V=0) 3 0.147013D+01 0.167355 0.385349 Vib (V=0) 4 0.142933D+01 0.155132 0.357204 Vib (V=0) 5 0.122688D+01 0.088803 0.204476 Vib (V=0) 6 0.120523D+01 0.081068 0.186667 Vib (V=0) 7 0.117270D+01 0.069189 0.159313 Vib (V=0) 8 0.110436D+01 0.043110 0.099264 Vib (V=0) 9 0.106361D+01 0.026781 0.061664 Vib (V=0) 10 0.105270D+01 0.022307 0.051363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.540940D+06 5.733149 13.201064 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068107 0.000044942 0.000039501 2 6 -0.000073733 -0.000030552 -0.000027187 3 6 -0.000074265 0.000031476 -0.000025796 4 6 0.000068182 -0.000044799 0.000039333 5 1 0.000002072 0.000009218 -0.000004332 6 1 0.000002088 -0.000009182 -0.000004447 7 6 -0.000002221 -0.000055138 0.000023237 8 1 -0.000047460 0.000009246 -0.000010371 9 1 0.000011238 0.000010877 0.000018447 10 6 -0.000002849 0.000055168 0.000021523 11 1 -0.000047394 -0.000009415 -0.000009635 12 1 0.000011363 -0.000011191 0.000018738 13 1 0.000001019 0.000014570 0.000004185 14 1 0.000000909 -0.000014619 0.000004556 15 6 0.000045568 -0.000086327 -0.000019383 16 1 0.000021038 0.000011558 0.000028137 17 6 0.000043931 0.000085297 -0.000021426 18 1 0.000021776 -0.000012473 0.000027576 19 8 -0.000064047 -0.000088018 -0.000087382 20 8 -0.000065215 0.000090896 -0.000083758 21 6 0.000232787 -0.000001572 0.000213495 22 1 -0.000089668 -0.000000685 -0.000031389 23 1 -0.000063226 0.000000723 -0.000113623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232787 RMS 0.000057935 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106924 RMS 0.000024990 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 --- 0.00335 0.00347 0.00379 0.01037 0.01355 Eigenvalues --- 0.01957 0.02282 0.02426 0.02734 0.03415 Eigenvalues --- 0.03796 0.03985 0.04028 0.04253 0.04456 Eigenvalues --- 0.04537 0.04883 0.05622 0.06029 0.06484 Eigenvalues --- 0.06741 0.06797 0.07853 0.08192 0.08435 Eigenvalues --- 0.08587 0.08814 0.09471 0.09773 0.10094 Eigenvalues --- 0.10663 0.11025 0.11127 0.11417 0.12519 Eigenvalues --- 0.17337 0.17937 0.19543 0.19741 0.22067 Eigenvalues --- 0.22905 0.23660 0.24686 0.25445 0.26760 Eigenvalues --- 0.27026 0.29425 0.29930 0.31691 0.31838 Eigenvalues --- 0.33308 0.33349 0.33663 0.33810 0.33868 Eigenvalues --- 0.33910 0.34088 0.34333 0.34853 0.35897 Eigenvalues --- 0.35994 0.39302 0.53238 Angle between quadratic step and forces= 71.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053113 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 -0.00009 0.00000 -0.00031 -0.00031 2.86155 R2 2.53085 0.00001 0.00000 0.00006 0.00006 2.53091 R3 2.05241 0.00001 0.00000 0.00002 0.00002 2.05242 R4 2.93647 0.00003 0.00000 0.00011 0.00011 2.93658 R5 2.06621 -0.00001 0.00000 -0.00004 -0.00004 2.06617 R6 2.93112 0.00005 0.00000 0.00021 0.00021 2.93134 R7 2.86186 -0.00009 0.00000 -0.00031 -0.00031 2.86155 R8 2.93648 0.00003 0.00000 0.00010 0.00010 2.93658 R9 2.06621 -0.00001 0.00000 -0.00004 -0.00004 2.06617 R10 2.93112 0.00005 0.00000 0.00022 0.00022 2.93134 R11 2.05241 0.00001 0.00000 0.00002 0.00002 2.05242 R12 2.06750 -0.00004 0.00000 -0.00009 -0.00009 2.06741 R13 2.06671 0.00000 0.00000 0.00002 0.00002 2.06673 R14 2.93709 -0.00002 0.00000 -0.00025 -0.00025 2.93684 R15 2.06750 -0.00004 0.00000 -0.00009 -0.00009 2.06741 R16 2.06670 0.00000 0.00000 0.00002 0.00002 2.06673 R17 2.06780 -0.00003 0.00000 -0.00011 -0.00011 2.06769 R18 2.93768 0.00008 0.00000 0.00039 0.00039 2.93807 R19 2.69892 -0.00004 0.00000 -0.00016 -0.00016 2.69876 R20 2.06780 -0.00003 0.00000 -0.00010 -0.00010 2.06769 R21 2.69891 -0.00004 0.00000 -0.00015 -0.00015 2.69876 R22 2.66985 0.00009 0.00000 0.00041 0.00041 2.67026 R23 2.66984 0.00009 0.00000 0.00042 0.00042 2.67026 R24 2.07335 -0.00008 0.00000 -0.00036 -0.00036 2.07299 R25 2.08451 -0.00011 0.00000 -0.00043 -0.00043 2.08407 A1 1.99680 0.00001 0.00000 0.00000 0.00000 1.99680 A2 2.12468 -0.00001 0.00000 -0.00002 -0.00002 2.12465 A3 2.16160 0.00000 0.00000 0.00003 0.00003 2.16162 A4 1.88656 -0.00002 0.00000 -0.00004 -0.00004 1.88652 A5 1.96731 0.00000 0.00000 0.00004 0.00004 1.96734 A6 1.85674 0.00000 0.00000 -0.00011 -0.00011 1.85663 A7 1.93313 0.00000 0.00000 -0.00013 -0.00013 1.93300 A8 1.89880 0.00004 0.00000 0.00031 0.00031 1.89911 A9 1.91861 -0.00002 0.00000 -0.00005 -0.00005 1.91856 A10 1.88656 -0.00002 0.00000 -0.00004 -0.00004 1.88652 A11 1.96731 0.00000 0.00000 0.00003 0.00003 1.96734 A12 1.85675 0.00000 0.00000 -0.00012 -0.00012 1.85663 A13 1.93312 0.00000 0.00000 -0.00012 -0.00012 1.93300 A14 1.89878 0.00004 0.00000 0.00033 0.00033 1.89911 A15 1.91861 -0.00002 0.00000 -0.00006 -0.00006 1.91856 A16 1.99680 0.00001 0.00000 0.00000 0.00000 1.99680 A17 2.16159 0.00000 0.00000 0.00003 0.00003 2.16162 A18 2.12468 -0.00001 0.00000 -0.00002 -0.00002 2.12465 A19 1.90150 -0.00001 0.00000 -0.00006 -0.00006 1.90144 A20 1.90252 0.00001 0.00000 0.00002 0.00002 1.90254 A21 1.91088 0.00000 0.00000 -0.00001 -0.00001 1.91088 A22 1.86713 -0.00001 0.00000 -0.00031 -0.00031 1.86682 A23 1.94417 0.00002 0.00000 0.00024 0.00024 1.94441 A24 1.93659 0.00000 0.00000 0.00011 0.00011 1.93670 A25 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A26 1.90149 -0.00001 0.00000 -0.00005 -0.00005 1.90144 A27 1.90252 0.00001 0.00000 0.00002 0.00002 1.90254 A28 1.94417 0.00002 0.00000 0.00024 0.00024 1.94441 A29 1.93659 0.00000 0.00000 0.00011 0.00011 1.93670 A30 1.86714 -0.00001 0.00000 -0.00033 -0.00033 1.86682 A31 1.90967 0.00001 0.00000 -0.00005 -0.00005 1.90962 A32 1.91142 -0.00002 0.00000 -0.00014 -0.00014 1.91129 A33 1.98717 0.00001 0.00000 0.00046 0.00046 1.98763 A34 1.95201 0.00001 0.00000 -0.00002 -0.00002 1.95199 A35 1.87197 -0.00002 0.00000 -0.00023 -0.00023 1.87174 A36 1.83124 0.00002 0.00000 -0.00002 -0.00002 1.83122 A37 1.91142 -0.00002 0.00000 -0.00013 -0.00013 1.91129 A38 1.90964 0.00001 0.00000 -0.00002 -0.00002 1.90962 A39 1.98721 0.00001 0.00000 0.00042 0.00042 1.98763 A40 1.95202 0.00000 0.00000 -0.00003 -0.00003 1.95199 A41 1.83123 0.00002 0.00000 -0.00001 -0.00001 1.83122 A42 1.87196 -0.00002 0.00000 -0.00022 -0.00022 1.87174 A43 1.90429 -0.00001 0.00000 -0.00029 -0.00029 1.90400 A44 1.90429 -0.00001 0.00000 -0.00029 -0.00029 1.90400 A45 1.88989 0.00000 0.00000 -0.00028 -0.00028 1.88961 A46 1.90443 -0.00001 0.00000 -0.00018 -0.00018 1.90425 A47 1.92869 -0.00002 0.00000 -0.00014 -0.00014 1.92855 A48 1.90441 -0.00001 0.00000 -0.00017 -0.00017 1.90425 A49 1.92871 -0.00002 0.00000 -0.00016 -0.00016 1.92855 A50 1.90735 0.00006 0.00000 0.00092 0.00092 1.90827 D1 -1.00793 -0.00001 0.00000 -0.00004 -0.00004 -1.00797 D2 3.13278 0.00000 0.00000 0.00014 0.00014 3.13292 D3 1.02884 0.00002 0.00000 0.00025 0.00025 1.02909 D4 2.11848 -0.00001 0.00000 0.00015 0.00015 2.11862 D5 -0.02400 0.00000 0.00000 0.00032 0.00032 -0.02368 D6 -2.12794 0.00002 0.00000 0.00043 0.00043 -2.12750 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12604 0.00000 0.00000 0.00019 0.00019 3.12623 D9 -3.12604 0.00000 0.00000 -0.00019 -0.00019 -3.12623 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08613 0.00002 0.00000 0.00029 0.00029 3.08641 D12 -1.16531 0.00000 0.00000 -0.00011 -0.00011 -1.16542 D13 0.95606 0.00000 0.00000 0.00003 0.00003 0.95610 D14 -1.03388 0.00000 0.00000 0.00022 0.00022 -1.03366 D15 0.99787 -0.00001 0.00000 -0.00018 -0.00018 0.99770 D16 3.11925 -0.00001 0.00000 -0.00003 -0.00003 3.11921 D17 1.07680 0.00001 0.00000 0.00028 0.00028 1.07707 D18 3.10855 -0.00001 0.00000 -0.00012 -0.00012 3.10843 D19 -1.05327 0.00000 0.00000 0.00002 0.00002 -1.05324 D20 -0.97500 0.00000 0.00000 -0.00013 -0.00013 -0.97513 D21 1.17034 -0.00001 0.00000 -0.00027 -0.00027 1.17007 D22 -3.01871 -0.00002 0.00000 -0.00028 -0.00028 -3.01899 D23 1.05358 -0.00001 0.00000 -0.00008 -0.00008 1.05350 D24 -3.08427 -0.00001 0.00000 -0.00022 -0.00022 -3.08448 D25 -0.99013 -0.00002 0.00000 -0.00024 -0.00024 -0.99037 D26 -3.11004 0.00000 0.00000 -0.00008 -0.00008 -3.11011 D27 -0.96470 0.00000 0.00000 -0.00021 -0.00021 -0.96491 D28 1.12944 -0.00001 0.00000 -0.00023 -0.00023 1.12921 D29 1.00792 0.00001 0.00000 0.00004 0.00004 1.00797 D30 -2.11847 0.00001 0.00000 -0.00015 -0.00015 -2.11862 D31 -3.13279 0.00000 0.00000 -0.00012 -0.00012 -3.13292 D32 0.02399 0.00000 0.00000 -0.00032 -0.00032 0.02368 D33 -1.02884 -0.00003 0.00000 -0.00026 -0.00026 -1.02909 D34 2.12795 -0.00002 0.00000 -0.00045 -0.00045 2.12750 D35 -0.95606 0.00000 0.00000 -0.00003 -0.00003 -0.95610 D36 -3.08612 -0.00002 0.00000 -0.00029 -0.00029 -3.08641 D37 1.16530 0.00000 0.00000 0.00011 0.00011 1.16542 D38 -3.11925 0.00001 0.00000 0.00004 0.00004 -3.11921 D39 1.03388 0.00000 0.00000 -0.00022 -0.00022 1.03366 D40 -0.99788 0.00001 0.00000 0.00018 0.00018 -0.99770 D41 1.05327 0.00000 0.00000 -0.00003 -0.00003 1.05324 D42 -1.07678 -0.00001 0.00000 -0.00029 -0.00029 -1.07707 D43 -3.10854 0.00001 0.00000 0.00012 0.00012 -3.10843 D44 -1.17041 0.00001 0.00000 0.00033 0.00033 -1.17007 D45 0.97495 0.00000 0.00000 0.00018 0.00018 0.97513 D46 3.01864 0.00002 0.00000 0.00035 0.00035 3.01899 D47 3.08420 0.00001 0.00000 0.00028 0.00028 3.08448 D48 -1.05363 0.00001 0.00000 0.00013 0.00013 -1.05350 D49 0.99006 0.00002 0.00000 0.00031 0.00031 0.99037 D50 0.96465 0.00000 0.00000 0.00026 0.00026 0.96491 D51 3.11000 0.00000 0.00000 0.00011 0.00011 3.11011 D52 -1.12949 0.00001 0.00000 0.00029 0.00029 -1.12921 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10428 0.00000 0.00000 0.00008 0.00008 2.10436 D55 -2.10071 -0.00001 0.00000 -0.00010 -0.00010 -2.10081 D56 -2.10428 0.00000 0.00000 -0.00007 -0.00007 -2.10436 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 2.07819 -0.00001 0.00000 -0.00017 -0.00017 2.07802 D59 2.10071 0.00001 0.00000 0.00009 0.00009 2.10081 D60 -2.07820 0.00001 0.00000 0.00018 0.00018 -2.07802 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D63 -2.11996 0.00000 0.00000 0.00010 0.00010 -2.11986 D64 2.13957 0.00001 0.00000 0.00038 0.00038 2.13995 D65 2.12007 0.00000 0.00000 -0.00021 -0.00021 2.11986 D66 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D67 -2.02359 0.00002 0.00000 0.00021 0.00021 -2.02338 D68 -2.13945 -0.00001 0.00000 -0.00050 -0.00050 -2.13995 D69 2.02374 -0.00002 0.00000 -0.00036 -0.00036 2.02338 D70 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D71 -1.88927 0.00001 0.00000 0.00135 0.00135 -1.88791 D72 2.27864 0.00000 0.00000 0.00129 0.00129 2.27993 D73 0.20038 0.00000 0.00000 0.00143 0.00143 0.20182 D74 1.88915 -0.00001 0.00000 -0.00124 -0.00124 1.88791 D75 -0.20052 0.00000 0.00000 -0.00130 -0.00130 -0.20182 D76 -2.27877 0.00000 0.00000 -0.00116 -0.00116 -2.27993 D77 -0.33462 0.00001 0.00000 -0.00230 -0.00230 -0.33692 D78 -2.40551 0.00002 0.00000 -0.00184 -0.00184 -2.40735 D79 1.78007 -0.00004 0.00000 -0.00276 -0.00276 1.77730 D80 0.33468 -0.00001 0.00000 0.00224 0.00224 0.33692 D81 2.40558 -0.00002 0.00000 0.00177 0.00177 2.40735 D82 -1.78000 0.00004 0.00000 0.00269 0.00269 -1.77730 Item Value Threshold Converged? 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0008376,-0.00023279,0.00000157,-0.00021350,0.00008967,0.00000069,0.000 03139,0.00006323,-0.00000072,0.00011362|||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 1 hours 2 minutes 56.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 27 18:22:12 2018.