Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8848. 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 07-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 2\exo_product_631Gd.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) 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=1,11=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=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ----------------- exo product 631Gd ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02116 0.67101 -0.6591 C -0.79292 1.30237 -0.0296 C -0.79292 -1.30237 -0.02959 C -2.02115 -0.67101 -0.65912 H -2.80181 1.30802 -1.04292 H -2.80181 -1.30802 -1.04291 C -0.69375 0.77213 1.42428 H 0.22481 1.16685 1.89434 H -1.54058 1.15927 2.01667 C -0.69376 -0.77211 1.42429 H 0.22478 -1.16685 1.89437 H -1.54061 -1.15922 2.01667 H -0.81842 -2.40919 -0.04058 H -0.81841 2.40919 -0.0406 C 0.41773 -0.77879 -0.85072 H 0.45586 -1.23102 -1.86021 C 0.41773 0.77878 -0.85073 H 0.45585 1.23099 -1.86023 O 1.67569 1.15765 -0.25179 O 1.67569 -1.15765 -0.25177 C 2.29406 0. 0.33732 H 3.34955 0. 0.02972 H 2.11651 0.00001 1.42197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 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) 1.1072 estimate D2E/DX2 ! ! R6 R(2,17) 1.5537 estimate D2E/DX2 ! ! R7 R(3,4) 1.5177 estimate D2E/DX2 ! ! R8 R(3,10) 1.5507 estimate D2E/DX2 ! ! R9 R(3,13) 1.1072 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) 1.5442 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) 1.5576 estimate D2E/DX2 ! ! R19 R(15,20) 1.4439 estimate D2E/DX2 ! ! R20 R(17,18) 1.1068 estimate D2E/DX2 ! ! R21 R(17,19) 1.4439 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) 114.5818 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1971 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.2144 estimate D2E/DX2 ! ! A4 A(1,2,7) 107.3601 estimate D2E/DX2 ! ! A5 A(1,2,14) 113.148 estimate D2E/DX2 ! ! A6 A(1,2,17) 105.735 estimate D2E/DX2 ! ! A7 A(7,2,14) 110.6473 estimate D2E/DX2 ! ! A8 A(7,2,17) 109.2945 estimate D2E/DX2 ! ! A9 A(14,2,17) 110.4613 estimate D2E/DX2 ! ! A10 A(4,3,10) 107.3605 estimate D2E/DX2 ! ! A11 A(4,3,13) 113.1482 estimate D2E/DX2 ! ! A12 A(4,3,15) 105.7344 estimate D2E/DX2 ! ! A13 A(10,3,13) 110.6472 estimate D2E/DX2 ! ! A14 A(10,3,15) 109.2947 estimate D2E/DX2 ! ! A15 A(13,3,15) 110.4612 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5818 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.2143 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1971 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.2634 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.5258 estimate D2E/DX2 ! ! A21 A(2,7,10) 109.9948 estimate D2E/DX2 ! ! A22 A(8,7,9) 106.5156 estimate D2E/DX2 ! ! A23 A(8,7,10) 110.9345 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.5355 estimate D2E/DX2 ! ! A25 A(3,10,7) 109.9951 estimate D2E/DX2 ! ! A26 A(3,10,11) 109.2634 estimate D2E/DX2 ! ! A27 A(3,10,12) 109.5259 estimate D2E/DX2 ! ! A28 A(7,10,11) 110.9342 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.5354 estimate D2E/DX2 ! ! A30 A(11,10,12) 106.5156 estimate D2E/DX2 ! ! A31 A(3,15,16) 111.7878 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.6933 estimate D2E/DX2 ! ! A33 A(3,15,20) 111.7909 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.1155 estimate D2E/DX2 ! ! A35 A(16,15,20) 103.9532 estimate D2E/DX2 ! ! A36 A(17,15,20) 105.2123 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.6935 estimate D2E/DX2 ! ! A38 A(2,17,18) 111.788 estimate D2E/DX2 ! ! A39 A(2,17,19) 111.7906 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.1156 estimate D2E/DX2 ! ! A41 A(15,17,19) 105.2123 estimate D2E/DX2 ! ! A42 A(18,17,19) 103.9532 estimate D2E/DX2 ! ! A43 A(17,19,21) 109.464 estimate D2E/DX2 ! ! A44 A(15,20,21) 109.464 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1634 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.3438 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.5528 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3438 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.5529 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5442 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -57.5239 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -179.8978 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 59.0755 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.5953 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -0.7786 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -121.8053 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0024 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.0435 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.0446 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0035 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 176.7216 estimate D2E/DX2 ! ! D12 D(1,2,7,9) -66.9544 estimate D2E/DX2 ! ! D13 D(1,2,7,10) 54.7207 estimate D2E/DX2 ! ! D14 D(14,2,7,8) -59.365 estimate D2E/DX2 ! ! D15 D(14,2,7,9) 56.959 estimate D2E/DX2 ! ! D16 D(14,2,7,10) 178.6341 estimate D2E/DX2 ! ! D17 D(17,2,7,8) 62.4864 estimate D2E/DX2 ! ! D18 D(17,2,7,9) 178.8104 estimate D2E/DX2 ! ! D19 D(17,2,7,10) -59.5145 estimate D2E/DX2 ! ! D20 D(1,2,17,15) -55.9527 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 71.6671 estimate D2E/DX2 ! ! D22 D(1,2,17,19) -172.2631 estimate D2E/DX2 ! ! D23 D(7,2,17,15) 59.3295 estimate D2E/DX2 ! ! D24 D(7,2,17,18) -173.0507 estimate D2E/DX2 ! ! D25 D(7,2,17,19) -56.9809 estimate D2E/DX2 ! ! D26 D(14,2,17,15) -178.7071 estimate D2E/DX2 ! ! D27 D(14,2,17,18) -51.0873 estimate D2E/DX2 ! ! D28 D(14,2,17,19) 64.9825 estimate D2E/DX2 ! ! D29 D(10,3,4,1) 57.5206 estimate D2E/DX2 ! ! D30 D(10,3,4,6) -121.5931 estimate D2E/DX2 ! ! D31 D(13,3,4,1) 179.8948 estimate D2E/DX2 ! ! D32 D(13,3,4,6) 0.7811 estimate D2E/DX2 ! ! D33 D(15,3,4,1) -59.0789 estimate D2E/DX2 ! ! D34 D(15,3,4,6) 121.8073 estimate D2E/DX2 ! ! D35 D(4,3,10,7) -54.7216 estimate D2E/DX2 ! ! D36 D(4,3,10,11) -176.7223 estimate D2E/DX2 ! ! D37 D(4,3,10,12) 66.9537 estimate D2E/DX2 ! ! D38 D(13,3,10,7) -178.6354 estimate D2E/DX2 ! ! D39 D(13,3,10,11) 59.3639 estimate D2E/DX2 ! ! D40 D(13,3,10,12) -56.9601 estimate D2E/DX2 ! ! D41 D(15,3,10,7) 59.5131 estimate D2E/DX2 ! ! D42 D(15,3,10,11) -62.4876 estimate D2E/DX2 ! ! D43 D(15,3,10,12) -178.8116 estimate D2E/DX2 ! ! D44 D(4,3,15,16) -71.6669 estimate D2E/DX2 ! ! D45 D(4,3,15,17) 55.9526 estimate D2E/DX2 ! ! D46 D(4,3,15,20) 172.2632 estimate D2E/DX2 ! ! D47 D(10,3,15,16) 173.0507 estimate D2E/DX2 ! ! D48 D(10,3,15,17) -59.3298 estimate D2E/DX2 ! ! D49 D(10,3,15,20) 56.9808 estimate D2E/DX2 ! ! D50 D(13,3,15,16) 51.0872 estimate D2E/DX2 ! ! D51 D(13,3,15,17) 178.7067 estimate D2E/DX2 ! ! D52 D(13,3,15,20) -64.9827 estimate D2E/DX2 ! ! D53 D(2,7,10,3) 0.0011 estimate D2E/DX2 ! ! D54 D(2,7,10,11) 121.0041 estimate D2E/DX2 ! ! D55 D(2,7,10,12) -121.0706 estimate D2E/DX2 ! ! D56 D(8,7,10,3) -121.002 estimate D2E/DX2 ! ! D57 D(8,7,10,11) 0.001 estimate D2E/DX2 ! ! D58 D(8,7,10,12) 117.9263 estimate D2E/DX2 ! ! D59 D(9,7,10,3) 121.0725 estimate D2E/DX2 ! ! D60 D(9,7,10,11) -117.9244 estimate D2E/DX2 ! ! D61 D(9,7,10,12) 0.0008 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 0.0005 estimate D2E/DX2 ! ! D63 D(3,15,17,18) -126.3094 estimate D2E/DX2 ! ! D64 D(3,15,17,19) 120.393 estimate D2E/DX2 ! ! D65 D(16,15,17,2) 126.3101 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0001 estimate D2E/DX2 ! ! D67 D(16,15,17,19) -113.2974 estimate D2E/DX2 ! ! D68 D(20,15,17,2) -120.3924 estimate D2E/DX2 ! ! D69 D(20,15,17,18) 113.2977 estimate D2E/DX2 ! ! D70 D(20,15,17,19) 0.0001 estimate D2E/DX2 ! ! D71 D(3,15,20,21) -107.6879 estimate D2E/DX2 ! ! D72 D(16,15,20,21) 131.5671 estimate D2E/DX2 ! ! D73 D(17,15,20,21) 11.312 estimate D2E/DX2 ! ! D74 D(2,17,19,21) 107.6876 estimate D2E/DX2 ! ! D75 D(15,17,19,21) -11.3123 estimate D2E/DX2 ! ! D76 D(18,17,19,21) -131.5674 estimate D2E/DX2 ! ! D77 D(17,19,21,20) 18.5922 estimate D2E/DX2 ! ! D78 D(17,19,21,22) 133.6363 estimate D2E/DX2 ! ! D79 D(17,19,21,23) -100.1849 estimate D2E/DX2 ! ! D80 D(15,20,21,19) -18.5921 estimate D2E/DX2 ! ! D81 D(15,20,21,22) -133.6362 estimate D2E/DX2 ! ! D82 D(15,20,21,23) 100.1849 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 -2.021161 0.671011 -0.659101 2 6 0 -0.792917 1.302371 -0.029601 3 6 0 -0.792922 -1.302371 -0.029590 4 6 0 -2.021150 -0.671012 -0.659122 5 1 0 -2.801810 1.308018 -1.042921 6 1 0 -2.801813 -1.308019 -1.042914 7 6 0 -0.693745 0.772125 1.424284 8 1 0 0.224814 1.166850 1.894343 9 1 0 -1.540577 1.159265 2.016669 10 6 0 -0.693764 -0.772108 1.424291 11 1 0 0.224779 -1.166847 1.894371 12 1 0 -1.540614 -1.159221 2.016667 13 1 0 -0.818416 -2.409186 -0.040578 14 1 0 -0.818408 2.409186 -0.040603 15 6 0 0.417733 -0.778793 -0.850716 16 1 0 0.455855 -1.231020 -1.860205 17 6 0 0.417732 0.778777 -0.850729 18 1 0 0.455851 1.230988 -1.860226 19 8 0 1.675692 1.157646 -0.251792 20 8 0 1.675691 -1.157651 -0.251770 21 6 0 2.294064 0.000003 0.337318 22 1 0 3.349549 -0.000001 0.029722 23 1 0 2.116511 0.000014 1.421968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517718 0.000000 3 C 2.408130 2.604742 0.000000 4 C 1.342023 2.408131 1.517718 0.000000 5 H 1.078197 2.250000 3.446245 2.161780 0.000000 6 H 2.161779 3.446245 2.250000 1.078197 2.616037 7 C 2.472398 1.550735 2.535176 2.860984 3.289106 8 H 3.436617 2.180757 3.291558 3.865524 4.219941 9 H 2.762082 2.183276 3.287220 3.277304 3.312692 10 C 2.860961 2.535172 1.550736 2.472404 3.854597 11 H 3.865513 3.291567 2.180759 3.436623 4.890080 12 H 3.277256 3.287202 2.183278 2.762084 4.127828 13 H 3.364042 3.711661 1.107163 2.202366 4.330837 14 H 2.202364 1.107163 3.711661 3.364041 2.480140 15 C 2.843739 2.543845 1.553727 2.448770 3.841508 16 H 3.346040 3.365800 2.217135 2.809228 4.210350 17 C 2.448782 1.553729 2.543841 2.843721 3.268407 18 H 2.809246 2.217139 3.365794 3.346011 3.359505 19 O 3.750925 2.482810 3.492150 4.144460 4.549343 20 O 4.144471 3.492147 2.482813 3.750918 5.172375 21 C 4.479316 3.370496 3.370502 4.479311 5.439108 22 H 5.456121 4.342778 4.342782 5.456113 6.379710 23 H 4.679895 3.502564 3.502574 4.679899 5.654771 6 7 8 9 10 6 H 0.000000 7 C 3.854610 0.000000 8 H 4.890084 1.104769 0.000000 9 H 4.127863 1.103595 1.769640 0.000000 10 C 3.289099 1.544233 2.196427 2.190481 0.000000 11 H 4.219933 2.196424 2.333697 2.922710 1.104769 12 H 3.312673 2.190480 2.922722 2.318486 1.103594 13 H 2.480143 3.504583 4.197652 4.181821 2.200319 14 H 4.330835 2.200319 2.525020 2.513205 3.504580 15 C 3.268409 2.969235 3.370177 3.976549 2.532020 16 H 3.359508 4.015226 4.460918 4.972862 3.510005 17 C 3.841500 2.532017 2.779071 3.493096 2.969240 18 H 4.210336 3.510005 3.762217 4.361328 4.015229 19 O 5.172372 2.927813 2.590565 3.935772 3.485330 20 O 4.549347 3.485315 3.480539 4.567088 2.927822 21 C 5.439111 3.271799 2.840362 4.343798 3.271816 22 H 6.379711 4.346172 3.821298 5.404182 4.346188 23 H 5.654777 2.914395 2.272259 3.882245 2.914416 11 12 13 14 15 11 H 0.000000 12 H 1.769640 0.000000 13 H 2.525013 2.513213 0.000000 14 H 4.197663 4.181802 4.818372 0.000000 15 C 2.779086 3.493098 2.200584 3.513906 0.000000 16 H 3.762227 4.361328 2.514535 4.264481 1.106811 17 C 3.370201 3.976546 3.513903 2.200586 1.557570 18 H 4.460942 4.972853 4.264474 2.514541 2.249396 19 O 3.480579 4.567100 4.357462 2.798480 2.385575 20 O 2.590589 3.935788 2.798484 4.357459 1.443859 21 C 2.840404 4.343820 3.954052 3.954045 2.353416 22 H 3.821339 5.404205 4.814670 4.814664 3.158676 23 H 2.272307 3.882275 4.069039 4.069026 2.942360 16 17 18 19 20 16 H 0.000000 17 C 2.249395 0.000000 18 H 2.462008 1.106812 0.000000 19 O 3.127414 1.443860 2.020013 0.000000 20 O 2.020011 2.385575 3.127417 2.315297 0.000000 21 C 3.118259 2.353416 3.118261 1.438601 1.438601 22 H 3.668882 3.158677 3.668886 2.054554 2.054554 23 H 3.878902 2.942359 3.878903 2.082284 2.082285 21 22 23 21 C 0.000000 22 H 1.099393 0.000000 23 H 1.099086 1.859767 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 2.021161 -0.671011 -0.659101 2 6 0 0.792917 -1.302371 -0.029601 3 6 0 0.792922 1.302371 -0.029590 4 6 0 2.021150 0.671012 -0.659122 5 1 0 2.801810 -1.308018 -1.042921 6 1 0 2.801813 1.308019 -1.042914 7 6 0 0.693745 -0.772125 1.424284 8 1 0 -0.224814 -1.166850 1.894343 9 1 0 1.540577 -1.159265 2.016669 10 6 0 0.693764 0.772108 1.424291 11 1 0 -0.224779 1.166847 1.894371 12 1 0 1.540614 1.159221 2.016667 13 1 0 0.818416 2.409186 -0.040578 14 1 0 0.818408 -2.409186 -0.040603 15 6 0 -0.417733 0.778793 -0.850716 16 1 0 -0.455855 1.231020 -1.860205 17 6 0 -0.417732 -0.778777 -0.850729 18 1 0 -0.455851 -1.230988 -1.860226 19 8 0 -1.675692 -1.157646 -0.251792 20 8 0 -1.675691 1.157651 -0.251770 21 6 0 -2.294064 -0.000003 0.337318 22 1 0 -3.349549 0.000002 0.029722 23 1 0 -2.116511 -0.000014 1.421968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947773 1.1848543 1.0822024 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1329733165 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580176107 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14762 -19.14762 -10.27740 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19398 -10.19395 -10.18546 -10.18463 -10.18388 Alpha occ. eigenvalues -- -10.18368 -1.06638 -0.98000 -0.86156 -0.74916 Alpha occ. eigenvalues -- -0.74813 -0.74033 -0.63810 -0.61420 -0.59071 Alpha occ. eigenvalues -- -0.58674 -0.52511 -0.50808 -0.49504 -0.47924 Alpha occ. eigenvalues -- -0.44841 -0.43068 -0.42883 -0.40657 -0.40357 Alpha occ. eigenvalues -- -0.39715 -0.38519 -0.37262 -0.35264 -0.32935 Alpha occ. eigenvalues -- -0.32197 -0.30268 -0.30190 -0.26085 -0.25982 Alpha occ. eigenvalues -- -0.23699 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09618 0.10961 0.12297 Alpha virt. eigenvalues -- 0.13056 0.13836 0.14127 0.15496 0.17104 Alpha virt. eigenvalues -- 0.17110 0.17181 0.19826 0.20075 0.21000 Alpha virt. eigenvalues -- 0.21299 0.22479 0.22572 0.24144 0.24407 Alpha virt. eigenvalues -- 0.25300 0.27974 0.31412 0.34449 0.39522 Alpha virt. eigenvalues -- 0.42253 0.48627 0.49996 0.51483 0.53126 Alpha virt. eigenvalues -- 0.54812 0.55662 0.56266 0.59282 0.59884 Alpha virt. eigenvalues -- 0.60433 0.62275 0.63953 0.64068 0.66153 Alpha virt. eigenvalues -- 0.67634 0.67880 0.71031 0.71289 0.76819 Alpha virt. eigenvalues -- 0.79121 0.80531 0.80980 0.82924 0.83010 Alpha virt. eigenvalues -- 0.83960 0.84419 0.85293 0.85980 0.86569 Alpha virt. eigenvalues -- 0.87994 0.89807 0.91349 0.91369 0.93365 Alpha virt. eigenvalues -- 0.93770 0.94215 0.96162 1.03133 1.03655 Alpha virt. eigenvalues -- 1.07416 1.10323 1.11347 1.16174 1.17361 Alpha virt. eigenvalues -- 1.20403 1.22195 1.25969 1.30551 1.33184 Alpha virt. eigenvalues -- 1.37732 1.39367 1.48997 1.49402 1.53739 Alpha virt. eigenvalues -- 1.58200 1.58980 1.63599 1.64030 1.67745 Alpha virt. eigenvalues -- 1.69809 1.71816 1.73143 1.76151 1.77599 Alpha virt. eigenvalues -- 1.79270 1.82329 1.82691 1.86576 1.89709 Alpha virt. eigenvalues -- 1.92387 1.93211 1.96646 1.99088 2.00902 Alpha virt. eigenvalues -- 2.02541 2.04857 2.05049 2.07264 2.10168 Alpha virt. eigenvalues -- 2.11866 2.12472 2.18823 2.19880 2.20249 Alpha virt. eigenvalues -- 2.23613 2.25149 2.30629 2.35105 2.37163 Alpha virt. eigenvalues -- 2.38507 2.40609 2.42817 2.43783 2.44719 Alpha virt. eigenvalues -- 2.47297 2.53459 2.57476 2.60863 2.66164 Alpha virt. eigenvalues -- 2.66683 2.69720 2.69734 2.73116 2.77433 Alpha virt. eigenvalues -- 2.78625 2.82341 2.87196 2.89517 2.91343 Alpha virt. eigenvalues -- 2.99821 3.15178 3.99714 4.17098 4.18470 Alpha virt. eigenvalues -- 4.26440 4.28148 4.41690 4.42834 4.55724 Alpha virt. eigenvalues -- 4.56493 4.70943 5.02845 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984021 0.342978 -0.049410 0.652726 0.367388 -0.047089 2 C 0.342978 5.068224 0.008549 -0.049407 -0.044049 0.005332 3 C -0.049410 0.008549 5.068219 0.342982 0.005332 -0.044048 4 C 0.652726 -0.049407 0.342982 4.984021 -0.047089 0.367388 5 H 0.367388 -0.044049 0.005332 -0.047089 0.592839 -0.006091 6 H -0.047089 0.005332 -0.044048 0.367388 -0.006091 0.592840 7 C -0.027293 0.345115 -0.039853 -0.034160 0.003722 -0.000178 8 H 0.005233 -0.033161 0.001515 0.000925 -0.000204 0.000021 9 H -0.004730 -0.030126 0.001719 0.002035 0.000542 -0.000009 10 C -0.034158 -0.039855 0.345121 -0.027295 -0.000178 0.003721 11 H 0.000925 0.001515 -0.033161 0.005233 0.000021 -0.000204 12 H 0.002035 0.001719 -0.030126 -0.004729 -0.000009 0.000542 13 H 0.006466 -0.000039 0.369553 -0.033900 -0.000115 -0.006157 14 H -0.033900 0.369553 -0.000039 0.006466 -0.006157 -0.000115 15 C -0.016827 -0.046649 0.344383 -0.036254 -0.000007 0.002528 16 H 0.001160 0.003154 -0.057172 0.001909 0.000006 0.000256 17 C -0.036255 0.344387 -0.046651 -0.016824 0.002528 -0.000006 18 H 0.001909 -0.057172 0.003154 0.001160 0.000256 0.000006 19 O 0.002647 -0.046695 -0.001102 0.000857 -0.000059 0.000003 20 O 0.000857 -0.001102 -0.046694 0.002647 0.000003 -0.000059 21 C -0.000136 0.000718 0.000718 -0.000136 0.000001 0.000001 22 H 0.000015 -0.000397 -0.000397 0.000015 0.000000 0.000000 23 H -0.000114 0.002605 0.002605 -0.000114 0.000001 0.000001 7 8 9 10 11 12 1 C -0.027293 0.005233 -0.004730 -0.034158 0.000925 0.002035 2 C 0.345115 -0.033161 -0.030126 -0.039855 0.001515 0.001719 3 C -0.039853 0.001515 0.001719 0.345121 -0.033161 -0.030126 4 C -0.034160 0.000925 0.002035 -0.027295 0.005233 -0.004729 5 H 0.003722 -0.000204 0.000542 -0.000178 0.000021 -0.000009 6 H -0.000178 0.000021 -0.000009 0.003721 -0.000204 0.000542 7 C 5.092684 0.360275 0.368142 0.356021 -0.034284 -0.031219 8 H 0.360275 0.592724 -0.035491 -0.034284 -0.010891 0.004334 9 H 0.368142 -0.035491 0.593542 -0.031219 0.004334 -0.011329 10 C 0.356021 -0.034284 -0.031219 5.092678 0.360276 0.368142 11 H -0.034284 -0.010891 0.004334 0.360276 0.592724 -0.035491 12 H -0.031219 0.004334 -0.011329 0.368142 -0.035491 0.593542 13 H 0.005117 -0.000133 -0.000147 -0.040301 -0.001193 -0.002430 14 H -0.040301 -0.001193 -0.002430 0.005117 -0.000133 -0.000147 15 C -0.024024 0.002702 0.000179 -0.025005 -0.010001 0.004388 16 H 0.000034 -0.000033 0.000008 0.005562 0.000240 -0.000132 17 C -0.025005 -0.010001 0.004388 -0.024023 0.002701 0.000179 18 H 0.005562 0.000240 -0.000132 0.000034 -0.000033 0.000008 19 O -0.002124 0.010269 0.000183 0.000938 -0.000405 -0.000019 20 O 0.000938 -0.000405 -0.000019 -0.002124 0.010268 0.000183 21 C 0.000527 -0.000878 0.000028 0.000527 -0.000878 0.000028 22 H 0.000144 0.000142 -0.000002 0.000144 0.000142 -0.000002 23 H -0.001008 0.000134 0.000004 -0.001008 0.000134 0.000004 13 14 15 16 17 18 1 C 0.006466 -0.033900 -0.016827 0.001160 -0.036255 0.001909 2 C -0.000039 0.369553 -0.046649 0.003154 0.344387 -0.057172 3 C 0.369553 -0.000039 0.344383 -0.057172 -0.046651 0.003154 4 C -0.033900 0.006466 -0.036254 0.001909 -0.016824 0.001160 5 H -0.000115 -0.006157 -0.000007 0.000006 0.002528 0.000256 6 H -0.006157 -0.000115 0.002528 0.000256 -0.000006 0.000006 7 C 0.005117 -0.040301 -0.024024 0.000034 -0.025005 0.005562 8 H -0.000133 -0.001193 0.002702 -0.000033 -0.010001 0.000240 9 H -0.000147 -0.002430 0.000179 0.000008 0.004388 -0.000132 10 C -0.040301 0.005117 -0.025005 0.005562 -0.024023 0.000034 11 H -0.001193 -0.000133 -0.010001 0.000240 0.002701 -0.000033 12 H -0.002430 -0.000147 0.004388 -0.000132 0.000179 0.000008 13 H 0.608520 0.000001 -0.035567 -0.004829 0.005106 -0.000130 14 H 0.000001 0.608520 0.005106 -0.000130 -0.035567 -0.004829 15 C -0.035567 0.005106 4.901105 0.374908 0.326136 -0.034053 16 H -0.004829 -0.000130 0.374908 0.607774 -0.034053 -0.005361 17 C 0.005106 -0.035567 0.326136 -0.034053 4.901103 0.374907 18 H -0.000130 -0.004829 -0.034053 -0.005361 0.374907 0.607774 19 O -0.000068 0.000922 -0.031274 0.002537 0.219294 -0.044320 20 O 0.000922 -0.000068 0.219293 -0.044320 -0.031273 0.002537 21 C -0.000360 -0.000361 -0.053694 0.005788 -0.053693 0.005788 22 H -0.000002 -0.000002 0.002751 0.000194 0.002751 0.000194 23 H 0.000075 0.000075 0.002379 -0.000563 0.002378 -0.000563 19 20 21 22 23 1 C 0.002647 0.000857 -0.000136 0.000015 -0.000114 2 C -0.046695 -0.001102 0.000718 -0.000397 0.002605 3 C -0.001102 -0.046694 0.000718 -0.000397 0.002605 4 C 0.000857 0.002647 -0.000136 0.000015 -0.000114 5 H -0.000059 0.000003 0.000001 0.000000 0.000001 6 H 0.000003 -0.000059 0.000001 0.000000 0.000001 7 C -0.002124 0.000938 0.000527 0.000144 -0.001008 8 H 0.010269 -0.000405 -0.000878 0.000142 0.000134 9 H 0.000183 -0.000019 0.000028 -0.000002 0.000004 10 C 0.000938 -0.002124 0.000527 0.000144 -0.001008 11 H -0.000405 0.010268 -0.000878 0.000142 0.000134 12 H -0.000019 0.000183 0.000028 -0.000002 0.000004 13 H -0.000068 0.000922 -0.000360 -0.000002 0.000075 14 H 0.000922 -0.000068 -0.000361 -0.000002 0.000075 15 C -0.031274 0.219293 -0.053694 0.002751 0.002379 16 H 0.002537 -0.044320 0.005788 0.000194 -0.000563 17 C 0.219294 -0.031273 -0.053693 0.002751 0.002378 18 H -0.044320 0.002537 0.005788 0.000194 -0.000563 19 O 8.286355 -0.046107 0.254760 -0.034310 -0.052633 20 O -0.046107 8.286357 0.254761 -0.034310 -0.052632 21 C 0.254760 0.254761 4.661126 0.371823 0.347589 22 H -0.034310 -0.034310 0.371823 0.604346 -0.062473 23 H -0.052633 -0.052632 0.347589 -0.062473 0.684410 Mulliken charges: 1 1 C -0.118451 2 C -0.145197 3 C -0.145197 4 C -0.118453 5 H 0.131320 6 H 0.131320 7 C -0.278834 8 H 0.148162 9 H 0.140529 10 C -0.278832 11 H 0.148161 12 H 0.140529 13 H 0.129613 14 H 0.129613 15 C 0.127495 16 H 0.143065 17 C 0.127493 18 H 0.143065 19 O -0.519653 20 O -0.519655 21 C 0.205956 22 H 0.149234 23 H 0.128715 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012870 2 C -0.015584 3 C -0.015584 4 C 0.012867 7 C 0.009857 10 C 0.009859 15 C 0.270561 17 C 0.270558 19 O -0.519653 20 O -0.519655 21 C 0.483905 Electronic spatial extent (au): = 1324.6570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3654 Y= 0.0000 Z= 0.1209 Tot= 1.3707 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5452 YY= -66.7333 ZZ= -63.3260 XY= 0.0000 XZ= -2.0351 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3230 YY= -1.8652 ZZ= 1.5422 XY= 0.0000 XZ= -2.0351 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2767 YYY= 0.0000 ZZZ= -2.7044 XYY= 9.5716 XXY= 0.0000 XXZ= 1.8021 XZZ= -6.5481 YZZ= 0.0000 YYZ= -2.7102 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.6549 YYYY= -450.9111 ZZZZ= -383.5601 XXXY= 0.0002 XXXZ= -15.6083 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 8.5444 ZZZY= 0.0002 XXYY= -233.9761 XXZZ= -209.4115 YYZZ= -136.5726 XXYZ= -0.0001 YYXZ= -4.0882 ZZXY= -0.0002 N-N= 6.751329733165D+02 E-N=-2.515430173772D+03 KE= 4.958033513054D+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 0.004524066 -0.001278472 0.002529831 2 6 -0.002717757 0.001874624 -0.004822701 3 6 -0.002716567 -0.001874616 -0.004823944 4 6 0.004519106 0.001278438 0.002538390 5 1 -0.006928436 -0.000376774 -0.003520723 6 1 -0.006927521 0.000376790 -0.003522350 7 6 0.003374395 0.007499100 0.007575569 8 1 -0.005271103 -0.001204142 -0.002940324 9 1 0.003995084 -0.000766453 -0.004257403 10 6 0.003375408 -0.007499001 0.007575659 11 1 -0.005271147 0.001204125 -0.002940675 12 1 0.003994871 0.000766050 -0.004257498 13 1 0.000214476 0.008661333 -0.001019282 14 1 0.000214765 -0.008661381 -0.001019077 15 6 0.012832322 -0.007452181 0.002779521 16 1 -0.006828575 0.006257472 0.006259773 17 6 0.012832093 0.007452831 0.002779537 18 1 -0.006828733 -0.006257459 0.006260353 19 8 0.003149205 -0.013072264 0.004477202 20 8 0.003149439 0.013072327 0.004477554 21 6 -0.018836725 -0.000000370 -0.023661351 22 1 -0.001376212 0.000000162 0.009524108 23 1 0.007527543 -0.000000139 0.000007831 ------------------------------------------------------------------- Cartesian Forces: Max 0.023661351 RMS 0.006555463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013096558 RMS 0.003038033 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 0.01259 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 --- 0.05168 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07700 0.07767 0.07850 0.07850 0.08371 Eigenvalues --- 0.08433 0.08736 0.09520 0.10109 0.10362 Eigenvalues --- 0.11508 0.11976 0.12057 0.15986 0.15998 Eigenvalues --- 0.16293 0.18920 0.20780 0.23746 0.24151 Eigenvalues --- 0.25426 0.25785 0.27147 0.27709 0.27809 Eigenvalues --- 0.29936 0.32902 0.32902 0.32940 0.32940 Eigenvalues --- 0.33160 0.33160 0.33288 0.33288 0.33749 Eigenvalues --- 0.33783 0.36125 0.36213 0.36213 0.36257 Eigenvalues --- 0.39142 0.39348 0.50946 RFO step: Lambda=-7.82405316D-03 EMin= 3.62586482D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02383542 RMS(Int)= 0.00060806 Iteration 2 RMS(Cart)= 0.00054756 RMS(Int)= 0.00029729 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86807 0.00118 0.00000 0.00198 0.00194 2.87001 R2 2.53606 -0.00447 0.00000 -0.01013 -0.01023 2.52582 R3 2.03750 0.00605 0.00000 0.01635 0.01635 2.05384 R4 2.93046 -0.00017 0.00000 0.00119 0.00111 2.93157 R5 2.09224 -0.00865 0.00000 -0.02569 -0.02569 2.06655 R6 2.93612 -0.00191 0.00000 -0.00693 -0.00682 2.92930 R7 2.86807 0.00118 0.00000 0.00198 0.00194 2.87001 R8 2.93047 -0.00017 0.00000 0.00118 0.00110 2.93157 R9 2.09224 -0.00865 0.00000 -0.02569 -0.02569 2.06655 R10 2.93612 -0.00191 0.00000 -0.00693 -0.00681 2.92930 R11 2.03750 0.00605 0.00000 0.01635 0.01635 2.05384 R12 2.08771 -0.00606 0.00000 -0.01786 -0.01786 2.06985 R13 2.08549 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R14 2.91818 0.00360 0.00000 0.01756 0.01732 2.93550 R15 2.08771 -0.00606 0.00000 -0.01786 -0.01786 2.06985 R16 2.08549 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R17 2.09157 -0.00850 0.00000 -0.02521 -0.02521 2.06636 R18 2.94338 -0.00463 0.00000 -0.01542 -0.01525 2.92813 R19 2.72850 -0.00485 0.00000 -0.01186 -0.01191 2.71659 R20 2.09157 -0.00850 0.00000 -0.02521 -0.02521 2.06636 R21 2.72850 -0.00485 0.00000 -0.01187 -0.01191 2.71659 R22 2.71856 -0.01310 0.00000 -0.03321 -0.03308 2.68548 R23 2.71856 -0.01310 0.00000 -0.03322 -0.03308 2.68548 R24 2.07755 -0.00399 0.00000 -0.01154 -0.01154 2.06601 R25 2.07697 -0.00121 0.00000 -0.00350 -0.00350 2.07347 A1 1.99983 -0.00018 0.00000 -0.00583 -0.00589 1.99394 A2 2.08038 0.00507 0.00000 0.03266 0.03268 2.11307 A3 2.20286 -0.00488 0.00000 -0.02676 -0.02674 2.17612 A4 1.87379 0.00149 0.00000 0.01248 0.01251 1.88630 A5 1.97481 -0.00102 0.00000 -0.01282 -0.01279 1.96201 A6 1.84542 0.00091 0.00000 0.01526 0.01528 1.86070 A7 1.93116 -0.00010 0.00000 0.00337 0.00326 1.93442 A8 1.90755 -0.00102 0.00000 -0.00729 -0.00731 1.90024 A9 1.92791 -0.00021 0.00000 -0.01012 -0.01016 1.91775 A10 1.87379 0.00149 0.00000 0.01248 0.01250 1.88630 A11 1.97481 -0.00102 0.00000 -0.01283 -0.01280 1.96201 A12 1.84541 0.00091 0.00000 0.01527 0.01529 1.86070 A13 1.93116 -0.00010 0.00000 0.00337 0.00326 1.93442 A14 1.90755 -0.00102 0.00000 -0.00729 -0.00731 1.90024 A15 1.92791 -0.00021 0.00000 -0.01012 -0.01016 1.91775 A16 1.99983 -0.00018 0.00000 -0.00583 -0.00589 1.99394 A17 2.20286 -0.00488 0.00000 -0.02676 -0.02674 2.17612 A18 2.08038 0.00507 0.00000 0.03266 0.03269 2.11307 A19 1.90701 0.00012 0.00000 -0.00073 -0.00067 1.90634 A20 1.91159 -0.00082 0.00000 -0.01314 -0.01310 1.89848 A21 1.91977 -0.00144 0.00000 -0.01039 -0.01041 1.90936 A22 1.85905 -0.00024 0.00000 0.00181 0.00168 1.86073 A23 1.93617 0.00126 0.00000 0.01250 0.01240 1.94857 A24 1.92921 0.00113 0.00000 0.01000 0.00993 1.93913 A25 1.91978 -0.00144 0.00000 -0.01040 -0.01041 1.90937 A26 1.90701 0.00012 0.00000 -0.00073 -0.00067 1.90634 A27 1.91159 -0.00082 0.00000 -0.01314 -0.01311 1.89848 A28 1.93617 0.00126 0.00000 0.01250 0.01241 1.94857 A29 1.92921 0.00113 0.00000 0.01000 0.00992 1.93913 A30 1.85905 -0.00024 0.00000 0.00181 0.00168 1.86073 A31 1.95106 -0.00290 0.00000 -0.03703 -0.03844 1.91263 A32 1.91451 0.00027 0.00000 -0.00340 -0.00354 1.91097 A33 1.95112 0.00335 0.00000 0.03592 0.03583 1.98694 A34 1.99169 -0.00099 0.00000 -0.03054 -0.03167 1.96002 A35 1.81433 0.00221 0.00000 0.04227 0.04295 1.85728 A36 1.83630 -0.00156 0.00000 -0.00045 -0.00062 1.83569 A37 1.91451 0.00027 0.00000 -0.00340 -0.00354 1.91097 A38 1.95107 -0.00291 0.00000 -0.03703 -0.03844 1.91263 A39 1.95111 0.00335 0.00000 0.03593 0.03583 1.98694 A40 1.99169 -0.00099 0.00000 -0.03054 -0.03167 1.96002 A41 1.83630 -0.00156 0.00000 -0.00045 -0.00061 1.83569 A42 1.81433 0.00221 0.00000 0.04227 0.04295 1.85728 A43 1.91051 -0.00021 0.00000 -0.00805 -0.00779 1.90272 A44 1.91051 -0.00021 0.00000 -0.00805 -0.00779 1.90272 A45 1.87036 0.00353 0.00000 0.01825 0.01799 1.88835 A46 1.87350 0.00157 0.00000 0.02214 0.02145 1.89495 A47 1.91206 0.00109 0.00000 0.00978 0.00962 1.92168 A48 1.87350 0.00157 0.00000 0.02214 0.02145 1.89495 A49 1.91206 0.00109 0.00000 0.00978 0.00962 1.92168 A50 2.01663 -0.00804 0.00000 -0.07558 -0.07551 1.94112 D1 -1.00398 -0.00085 0.00000 -0.00792 -0.00800 -1.01199 D2 -3.13981 -0.00112 0.00000 -0.01274 -0.01263 3.13075 D3 1.03106 -0.00087 0.00000 -0.00292 -0.00268 1.02838 D4 2.12224 -0.00018 0.00000 -0.00329 -0.00339 2.11885 D5 -0.01359 -0.00044 0.00000 -0.00811 -0.00801 -0.02160 D6 -2.12590 -0.00019 0.00000 0.00171 0.00193 -2.12397 D7 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 3.12490 0.00084 0.00000 0.00568 0.00547 3.13037 D9 -3.12492 -0.00084 0.00000 -0.00568 -0.00547 -3.13039 D10 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D11 3.08437 0.00087 0.00000 0.01397 0.01400 3.09838 D12 -1.16858 0.00019 0.00000 0.00830 0.00831 -1.16027 D13 0.95506 0.00015 0.00000 0.00558 0.00571 0.96077 D14 -1.03611 0.00053 0.00000 0.00847 0.00852 -1.02759 D15 0.99412 -0.00015 0.00000 0.00281 0.00283 0.99695 D16 3.11775 -0.00019 0.00000 0.00008 0.00023 3.11798 D17 1.09059 -0.00047 0.00000 -0.00681 -0.00684 1.08376 D18 3.12083 -0.00115 0.00000 -0.01248 -0.01253 3.10830 D19 -1.03872 -0.00120 0.00000 -0.01521 -0.01513 -1.05385 D20 -0.97656 0.00051 0.00000 0.00047 0.00032 -0.97623 D21 1.25083 -0.00279 0.00000 -0.07058 -0.07008 1.18074 D22 -3.00656 0.00026 0.00000 -0.01831 -0.01853 -3.02509 D23 1.03549 0.00223 0.00000 0.01943 0.01935 1.05485 D24 -3.02031 -0.00107 0.00000 -0.05161 -0.05106 -3.07136 D25 -0.99450 0.00198 0.00000 0.00065 0.00050 -0.99401 D26 -3.11903 0.00130 0.00000 0.01230 0.01222 -3.10680 D27 -0.89164 -0.00200 0.00000 -0.05875 -0.05818 -0.94983 D28 1.13416 0.00105 0.00000 -0.00648 -0.00663 1.12753 D29 1.00392 0.00086 0.00000 0.00798 0.00806 1.01199 D30 -2.12220 0.00018 0.00000 0.00327 0.00337 -2.11883 D31 3.13976 0.00112 0.00000 0.01279 0.01268 -3.13075 D32 0.01363 0.00044 0.00000 0.00809 0.00799 0.02162 D33 -1.03112 0.00087 0.00000 0.00298 0.00274 -1.02838 D34 2.12594 0.00019 0.00000 -0.00172 -0.00195 2.12399 D35 -0.95507 -0.00015 0.00000 -0.00557 -0.00570 -0.96078 D36 -3.08439 -0.00087 0.00000 -0.01397 -0.01400 -3.09839 D37 1.16856 -0.00019 0.00000 -0.00830 -0.00831 1.16026 D38 -3.11778 0.00019 0.00000 -0.00006 -0.00022 -3.11799 D39 1.03610 -0.00053 0.00000 -0.00846 -0.00851 1.02758 D40 -0.99414 0.00015 0.00000 -0.00280 -0.00282 -0.99696 D41 1.03870 0.00120 0.00000 0.01522 0.01514 1.05384 D42 -1.09061 0.00047 0.00000 0.00682 0.00685 -1.08377 D43 -3.12085 0.00115 0.00000 0.01249 0.01254 -3.10831 D44 -1.25082 0.00279 0.00000 0.07058 0.07008 -1.18075 D45 0.97656 -0.00051 0.00000 -0.00047 -0.00032 0.97623 D46 3.00656 -0.00026 0.00000 0.01831 0.01853 3.02509 D47 3.02030 0.00107 0.00000 0.05161 0.05106 3.07136 D48 -1.03550 -0.00223 0.00000 -0.01943 -0.01935 -1.05485 D49 0.99450 -0.00198 0.00000 -0.00065 -0.00049 0.99401 D50 0.89164 0.00200 0.00000 0.05875 0.05819 0.94983 D51 3.11902 -0.00130 0.00000 -0.01229 -0.01222 3.10680 D52 -1.13416 -0.00105 0.00000 0.00648 0.00664 -1.12753 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 2.11192 0.00002 0.00000 0.00034 0.00026 2.11218 D55 -2.11308 0.00123 0.00000 0.01674 0.01678 -2.09630 D56 -2.11188 -0.00002 0.00000 -0.00036 -0.00028 -2.11217 D57 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D58 2.05820 0.00121 0.00000 0.01639 0.01651 2.07471 D59 2.11311 -0.00123 0.00000 -0.01676 -0.01679 2.09632 D60 -2.05817 -0.00121 0.00000 -0.01640 -0.01652 -2.07469 D61 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 -2.20452 0.00444 0.00000 0.07604 0.07571 -2.12881 D64 2.10125 0.00321 0.00000 0.04052 0.04036 2.14161 D65 2.20453 -0.00444 0.00000 -0.07605 -0.07572 2.12881 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -1.97741 -0.00123 0.00000 -0.03552 -0.03535 -2.01276 D68 -2.10124 -0.00321 0.00000 -0.04053 -0.04037 -2.14161 D69 1.97742 0.00123 0.00000 0.03552 0.03535 2.01276 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.87951 -0.00144 0.00000 -0.01832 -0.01839 -1.89790 D72 2.29628 -0.00108 0.00000 -0.01877 -0.01960 2.27668 D73 0.19743 -0.00028 0.00000 -0.00355 -0.00341 0.19402 D74 1.87950 0.00144 0.00000 0.01833 0.01840 1.89790 D75 -0.19744 0.00028 0.00000 0.00355 0.00341 -0.19402 D76 -2.29628 0.00108 0.00000 0.01878 0.01961 -2.27668 D77 0.32449 0.00047 0.00000 -0.00177 -0.00159 0.32291 D78 2.33239 0.00479 0.00000 0.04352 0.04395 2.37635 D79 -1.74856 -0.00345 0.00000 -0.02928 -0.02941 -1.77796 D80 -0.32449 -0.00047 0.00000 0.00177 0.00159 -0.32291 D81 -2.33239 -0.00479 0.00000 -0.04352 -0.04396 -2.37635 D82 1.74856 0.00345 0.00000 0.02928 0.02941 1.77796 Item Value Threshold Converged? Maximum Force 0.013097 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.133772 0.001800 NO RMS Displacement 0.023876 0.001200 NO Predicted change in Energy=-4.214964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021854 0.668304 -0.665366 2 6 0 -0.793761 1.291952 -0.025497 3 6 0 -0.793765 -1.291950 -0.025482 4 6 0 -2.021856 -0.668305 -0.665359 5 1 0 -2.819032 1.286748 -1.069433 6 1 0 -2.819046 -1.286750 -1.069401 7 6 0 -0.697566 0.776708 1.434595 8 1 0 0.207535 1.180718 1.900734 9 1 0 -1.545568 1.170937 2.003986 10 6 0 -0.697574 -0.776691 1.434603 11 1 0 0.207519 -1.180706 1.900756 12 1 0 -1.545587 -1.170904 2.003988 13 1 0 -0.819645 -2.384907 -0.051318 14 1 0 -0.819637 2.384909 -0.051346 15 6 0 0.431654 -0.774755 -0.821555 16 1 0 0.413341 -1.189699 -1.833072 17 6 0 0.431656 0.774745 -0.821564 18 1 0 0.413343 1.189677 -1.833085 19 8 0 1.696297 1.151104 -0.250942 20 8 0 1.696294 -1.151110 -0.250928 21 6 0 2.311728 -0.000001 0.310948 22 1 0 3.369197 -0.000004 0.033401 23 1 0 2.187300 0.000005 1.401103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518744 0.000000 3 C 2.400052 2.583902 0.000000 4 C 1.336609 2.400052 1.518744 0.000000 5 H 1.086847 2.278498 3.441108 2.149650 0.000000 6 H 2.149650 3.441108 2.278498 1.086847 2.573499 7 C 2.485020 1.551321 2.533856 2.872562 3.321282 8 H 3.437676 2.173783 3.290440 3.869613 4.241844 9 H 2.757703 2.167639 3.278683 3.276440 3.328817 10 C 2.872560 2.533856 1.551320 2.485018 3.876669 11 H 3.869616 3.290448 2.173784 3.437676 4.906155 12 H 3.276427 3.278676 2.167634 2.757690 4.136138 13 H 3.338332 3.677041 1.093569 2.183823 4.302925 14 H 2.183822 1.093569 3.677041 3.338332 2.498007 15 C 2.850705 2.531132 1.550121 2.460781 3.857227 16 H 3.278092 3.298941 2.175991 2.750562 4.142966 17 C 2.460780 1.550120 2.531132 2.850705 3.300085 18 H 2.750560 2.175991 3.298941 3.278090 3.322775 19 O 3.772199 2.504207 3.495676 4.160126 4.590917 20 O 4.160126 3.495675 2.504207 3.772200 5.196274 21 C 4.492188 3.380295 3.380296 4.492189 5.466797 22 H 5.477074 4.359224 4.359225 5.477074 6.416085 23 H 4.736444 3.548385 3.548386 4.736444 5.729102 6 7 8 9 10 6 H 0.000000 7 C 3.876665 0.000000 8 H 4.906148 1.095317 0.000000 9 H 4.136142 1.094865 1.756169 0.000000 10 C 3.321270 1.553399 2.206343 2.199215 0.000000 11 H 4.241835 2.206344 2.361424 2.934995 1.095317 12 H 3.328789 2.199214 2.935000 2.341842 1.094865 13 H 2.498008 3.495519 4.192766 4.170763 2.192994 14 H 4.302924 2.192996 2.513121 2.495013 3.495520 15 C 3.300094 2.961822 3.359310 3.959647 2.522976 16 H 3.322790 3.972218 4.427475 4.912528 3.475975 17 C 3.857233 2.522974 2.761512 3.471328 2.961824 18 H 4.142975 3.475974 3.739498 4.308224 3.972219 19 O 5.196280 2.951574 2.616677 3.949023 3.505435 20 O 4.590924 3.505429 3.504779 4.581071 2.951577 21 C 5.466802 3.304801 2.889488 4.372208 3.304806 22 H 6.416092 4.370948 3.857090 5.423027 4.370953 23 H 5.729104 2.987782 2.358640 3.958390 2.987788 11 12 13 14 15 11 H 0.000000 12 H 1.756170 0.000000 13 H 2.513117 2.495011 0.000000 14 H 4.192775 4.170757 4.769816 0.000000 15 C 2.761523 3.471327 2.179817 3.484599 0.000000 16 H 3.739507 4.308222 2.474555 4.180024 1.093471 17 C 3.359323 3.959645 3.484600 2.179816 1.549501 18 H 4.427488 4.912523 4.180024 2.474553 2.209643 19 O 3.504797 4.581074 4.344328 2.809277 2.373574 20 O 2.616691 3.949029 2.809278 4.344326 1.437557 21 C 2.889507 4.372216 3.952785 3.952783 2.327549 22 H 3.857108 5.423036 4.820927 4.820925 3.156001 23 H 2.358658 3.958402 4.103541 4.103541 2.936453 16 17 18 19 20 16 H 0.000000 17 C 2.209643 0.000000 18 H 2.379376 1.093471 0.000000 19 O 3.102977 1.437557 2.037311 0.000000 20 O 2.037310 2.373573 3.102977 2.302214 0.000000 21 C 3.100980 2.327549 3.100980 1.421097 1.421097 22 H 3.692719 3.156001 3.692720 2.050486 2.050486 23 H 3.875850 2.936453 3.875851 2.072527 2.072526 21 22 23 21 C 0.000000 22 H 1.093285 0.000000 23 H 1.097233 1.807620 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 2.027494 -0.668303 -0.668455 2 6 0 0.799401 -1.291952 -0.028586 3 6 0 0.799403 1.291951 -0.028571 4 6 0 2.027495 0.668306 -0.668448 5 1 0 2.824672 -1.286747 -1.072522 6 1 0 2.824684 1.286752 -1.072489 7 6 0 0.703206 -0.776707 1.431506 8 1 0 -0.201895 -1.180718 1.897645 9 1 0 1.551208 -1.170936 2.000897 10 6 0 0.703213 0.776692 1.431514 11 1 0 -0.201880 1.180706 1.897667 12 1 0 1.551226 1.170906 2.000899 13 1 0 0.825283 2.384908 -0.054407 14 1 0 0.825278 -2.384908 -0.054435 15 6 0 -0.426016 0.774755 -0.824644 16 1 0 -0.407702 1.189699 -1.836160 17 6 0 -0.426017 -0.774745 -0.824653 18 1 0 -0.407703 -1.189677 -1.836174 19 8 0 -1.690657 -1.151105 -0.254031 20 8 0 -1.690655 1.151109 -0.254017 21 6 0 -2.306089 0.000000 0.307859 22 1 0 -3.363557 0.000002 0.030312 23 1 0 -2.181661 -0.000006 1.398014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0130489 1.1750122 1.0761641 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8634165488 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\exo_product_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000147 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584502736 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 0.002318482 0.003851827 0.000503521 2 6 -0.000837974 0.000375061 -0.001041529 3 6 -0.000838137 -0.000375121 -0.001041862 4 6 0.002317968 -0.003851924 0.000504746 5 1 -0.000584935 -0.000871365 -0.000152431 6 1 -0.000584379 0.000871346 -0.000153428 7 6 -0.000468823 0.000833519 0.001460049 8 1 0.000185294 -0.000444503 -0.000573173 9 1 -0.000096219 -0.000522112 0.000123452 10 6 -0.000468909 -0.000833297 0.001460562 11 1 0.000185204 0.000444642 -0.000573293 12 1 -0.000096084 0.000522020 0.000123776 13 1 0.000143662 -0.000324796 0.000207885 14 1 0.000143693 0.000324792 0.000208070 15 6 0.004597298 -0.002784043 0.001406123 16 1 -0.000665704 0.000473385 -0.000638236 17 6 0.004597442 0.002784146 0.001406064 18 1 -0.000665599 -0.000473394 -0.000638301 19 8 -0.002405858 -0.005051071 0.000453681 20 8 -0.002405768 0.005050866 0.000453683 21 6 -0.008400517 -0.000000073 -0.007985374 22 1 0.002142621 0.000000015 0.001964286 23 1 0.001887239 0.000000081 0.002521731 ------------------------------------------------------------------- Cartesian Forces: Max 0.008400517 RMS 0.002202693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005105916 RMS 0.000930252 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= -4.33D-03 DEPred=-4.21D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6763D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01261 0.01607 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04914 0.04915 Eigenvalues --- 0.05176 0.05198 0.05457 0.06579 0.06941 Eigenvalues --- 0.07474 0.07642 0.07770 0.07806 0.08188 Eigenvalues --- 0.08429 0.08831 0.09162 0.10045 0.10239 Eigenvalues --- 0.11748 0.12066 0.12162 0.15559 0.15994 Eigenvalues --- 0.16329 0.19020 0.20793 0.23699 0.24193 Eigenvalues --- 0.25244 0.25774 0.27143 0.27757 0.27796 Eigenvalues --- 0.29959 0.32043 0.32902 0.32922 0.32940 Eigenvalues --- 0.33109 0.33160 0.33251 0.33288 0.33750 Eigenvalues --- 0.34370 0.35002 0.36122 0.36213 0.36262 Eigenvalues --- 0.39350 0.39444 0.51657 RFO step: Lambda=-5.90781981D-04 EMin= 3.65417357D-03 Quartic linear search produced a step of 0.10660. Iteration 1 RMS(Cart)= 0.00888527 RMS(Int)= 0.00008942 Iteration 2 RMS(Cart)= 0.00007331 RMS(Int)= 0.00004035 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87001 -0.00169 0.00021 -0.00622 -0.00601 2.86400 R2 2.52582 0.00264 -0.00109 0.00538 0.00429 2.53011 R3 2.05384 -0.00001 0.00174 -0.00054 0.00120 2.05504 R4 2.93157 0.00115 0.00012 0.00434 0.00445 2.93602 R5 2.06655 0.00032 -0.00274 0.00188 -0.00086 2.06568 R6 2.92930 -0.00013 -0.00073 -0.00001 -0.00072 2.92858 R7 2.87001 -0.00169 0.00021 -0.00622 -0.00601 2.86400 R8 2.93157 0.00115 0.00012 0.00435 0.00445 2.93602 R9 2.06655 0.00032 -0.00274 0.00188 -0.00086 2.06568 R10 2.92930 -0.00013 -0.00073 -0.00001 -0.00072 2.92858 R11 2.05384 -0.00001 0.00174 -0.00054 0.00120 2.05504 R12 2.06985 -0.00025 -0.00190 -0.00028 -0.00219 2.06766 R13 2.06900 -0.00005 -0.00176 0.00036 -0.00140 2.06760 R14 2.93550 0.00054 0.00185 0.00087 0.00267 2.93817 R15 2.06985 -0.00025 -0.00190 -0.00028 -0.00219 2.06766 R16 2.06900 -0.00005 -0.00176 0.00036 -0.00140 2.06760 R17 2.06636 0.00042 -0.00269 0.00221 -0.00047 2.06589 R18 2.92813 0.00057 -0.00163 0.00642 0.00479 2.93292 R19 2.71659 -0.00511 -0.00127 -0.01358 -0.01486 2.70173 R20 2.06636 0.00042 -0.00269 0.00221 -0.00047 2.06589 R21 2.71659 -0.00511 -0.00127 -0.01358 -0.01486 2.70173 R22 2.68548 -0.00402 -0.00353 -0.01165 -0.01513 2.67035 R23 2.68548 -0.00402 -0.00353 -0.01165 -0.01513 2.67035 R24 2.06601 0.00157 -0.00123 0.00552 0.00429 2.07030 R25 2.07347 0.00229 -0.00037 0.00760 0.00723 2.08070 A1 1.99394 0.00013 -0.00063 0.00296 0.00232 1.99627 A2 2.11307 0.00101 0.00348 0.00490 0.00838 2.12144 A3 2.17612 -0.00115 -0.00285 -0.00791 -0.01077 2.16535 A4 1.88630 0.00005 0.00133 -0.00060 0.00073 1.88703 A5 1.96201 0.00033 -0.00136 0.00447 0.00311 1.96512 A6 1.86070 -0.00064 0.00163 -0.00653 -0.00491 1.85580 A7 1.93442 -0.00006 0.00035 -0.00008 0.00024 1.93466 A8 1.90024 0.00006 -0.00078 0.00001 -0.00076 1.89947 A9 1.91775 0.00023 -0.00108 0.00237 0.00129 1.91904 A10 1.88630 0.00005 0.00133 -0.00060 0.00073 1.88703 A11 1.96201 0.00033 -0.00136 0.00447 0.00311 1.96512 A12 1.86070 -0.00064 0.00163 -0.00653 -0.00491 1.85579 A13 1.93442 -0.00006 0.00035 -0.00008 0.00024 1.93466 A14 1.90024 0.00006 -0.00078 0.00001 -0.00076 1.89947 A15 1.91775 0.00023 -0.00108 0.00237 0.00129 1.91904 A16 1.99394 0.00013 -0.00063 0.00296 0.00232 1.99627 A17 2.17612 -0.00115 -0.00285 -0.00791 -0.01077 2.16535 A18 2.11307 0.00101 0.00348 0.00490 0.00838 2.12144 A19 1.90634 -0.00025 -0.00007 -0.00454 -0.00462 1.90172 A20 1.89848 0.00036 -0.00140 0.00609 0.00470 1.90318 A21 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A22 1.86073 0.00028 0.00018 0.00472 0.00489 1.86561 A23 1.94857 -0.00018 0.00132 -0.00538 -0.00408 1.94449 A24 1.93913 -0.00030 0.00106 -0.00281 -0.00177 1.93736 A25 1.90937 0.00012 -0.00111 0.00217 0.00106 1.91042 A26 1.90634 -0.00025 -0.00007 -0.00454 -0.00462 1.90172 A27 1.89848 0.00036 -0.00140 0.00609 0.00470 1.90318 A28 1.94857 -0.00018 0.00132 -0.00538 -0.00408 1.94449 A29 1.93913 -0.00030 0.00106 -0.00281 -0.00177 1.93736 A30 1.86073 0.00028 0.00018 0.00471 0.00489 1.86561 A31 1.91263 0.00002 -0.00410 0.00250 -0.00176 1.91086 A32 1.91097 0.00026 -0.00038 0.00169 0.00130 1.91227 A33 1.98694 -0.00028 0.00382 -0.00721 -0.00339 1.98355 A34 1.96002 -0.00020 -0.00338 -0.00304 -0.00653 1.95349 A35 1.85728 0.00069 0.00458 0.00827 0.01294 1.87022 A36 1.83569 -0.00052 -0.00007 -0.00253 -0.00264 1.83305 A37 1.91097 0.00026 -0.00038 0.00169 0.00130 1.91227 A38 1.91263 0.00002 -0.00410 0.00250 -0.00176 1.91086 A39 1.98694 -0.00028 0.00382 -0.00721 -0.00339 1.98355 A40 1.96002 -0.00020 -0.00338 -0.00304 -0.00653 1.95349 A41 1.83569 -0.00052 -0.00007 -0.00253 -0.00264 1.83305 A42 1.85728 0.00069 0.00458 0.00827 0.01294 1.87022 A43 1.90272 -0.00002 -0.00083 -0.00112 -0.00191 1.90081 A44 1.90272 -0.00002 -0.00083 -0.00112 -0.00191 1.90081 A45 1.88835 0.00106 0.00192 0.00312 0.00497 1.89332 A46 1.89495 0.00031 0.00229 0.00487 0.00702 1.90196 A47 1.92168 0.00034 0.00103 0.00505 0.00602 1.92770 A48 1.89495 0.00031 0.00229 0.00487 0.00702 1.90197 A49 1.92168 0.00034 0.00103 0.00505 0.00602 1.92770 A50 1.94112 -0.00226 -0.00805 -0.02232 -0.03035 1.91077 D1 -1.01199 0.00027 -0.00085 0.00431 0.00345 -1.00854 D2 3.13075 0.00010 -0.00135 0.00192 0.00059 3.13134 D3 1.02838 0.00004 -0.00029 0.00064 0.00040 1.02877 D4 2.11885 0.00011 -0.00036 -0.00179 -0.00218 2.11667 D5 -0.02160 -0.00006 -0.00085 -0.00417 -0.00503 -0.02663 D6 -2.12397 -0.00012 0.00021 -0.00545 -0.00523 -2.12920 D7 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D8 3.13037 -0.00015 0.00058 -0.00624 -0.00563 3.12473 D9 -3.13039 0.00015 -0.00058 0.00626 0.00565 -3.12474 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 3.09838 -0.00058 0.00149 -0.01285 -0.01135 3.08703 D12 -1.16027 -0.00019 0.00089 -0.00634 -0.00546 -1.16573 D13 0.96077 -0.00027 0.00061 -0.00467 -0.00405 0.95672 D14 -1.02759 -0.00018 0.00091 -0.00773 -0.00681 -1.03440 D15 0.99695 0.00021 0.00030 -0.00122 -0.00092 0.99602 D16 3.11798 0.00014 0.00002 0.00045 0.00049 3.11848 D17 1.08376 0.00012 -0.00073 -0.00483 -0.00556 1.07820 D18 3.10830 0.00051 -0.00134 0.00168 0.00033 3.10863 D19 -1.05385 0.00043 -0.00161 0.00335 0.00175 -1.05210 D20 -0.97623 -0.00008 0.00003 0.00051 0.00052 -0.97572 D21 1.18074 -0.00014 -0.00747 -0.00052 -0.00794 1.17281 D22 -3.02509 0.00057 -0.00198 0.00707 0.00508 -3.02001 D23 1.05485 -0.00034 0.00206 -0.00365 -0.00160 1.05325 D24 -3.07136 -0.00040 -0.00544 -0.00468 -0.01005 -3.08141 D25 -0.99401 0.00032 0.00005 0.00291 0.00297 -0.99104 D26 -3.10680 -0.00023 0.00130 -0.00226 -0.00098 -3.10778 D27 -0.94983 -0.00029 -0.00620 -0.00329 -0.00943 -0.95926 D28 1.12753 0.00043 -0.00071 0.00430 0.00359 1.13111 D29 1.01199 -0.00027 0.00086 -0.00432 -0.00345 1.00853 D30 -2.11883 -0.00011 0.00036 0.00177 0.00216 -2.11667 D31 -3.13075 -0.00010 0.00135 -0.00193 -0.00059 -3.13135 D32 0.02162 0.00006 0.00085 0.00416 0.00502 0.02664 D33 -1.02838 -0.00004 0.00029 -0.00065 -0.00040 -1.02878 D34 2.12399 0.00012 -0.00021 0.00543 0.00521 2.12921 D35 -0.96078 0.00027 -0.00061 0.00467 0.00405 -0.95672 D36 -3.09839 0.00058 -0.00149 0.01286 0.01136 -3.08703 D37 1.16026 0.00019 -0.00089 0.00635 0.00547 1.16573 D38 -3.11799 -0.00014 -0.00002 -0.00045 -0.00049 -3.11848 D39 1.02758 0.00018 -0.00091 0.00773 0.00682 1.03440 D40 -0.99696 -0.00021 -0.00030 0.00123 0.00093 -0.99603 D41 1.05384 -0.00043 0.00161 -0.00335 -0.00174 1.05210 D42 -1.08377 -0.00012 0.00073 0.00484 0.00556 -1.07821 D43 -3.10831 -0.00051 0.00134 -0.00167 -0.00032 -3.10863 D44 -1.18075 0.00014 0.00747 0.00052 0.00794 -1.17281 D45 0.97623 0.00008 -0.00003 -0.00051 -0.00052 0.97572 D46 3.02509 -0.00057 0.00198 -0.00707 -0.00508 3.02001 D47 3.07136 0.00040 0.00544 0.00468 0.01005 3.08141 D48 -1.05485 0.00034 -0.00206 0.00365 0.00160 -1.05325 D49 0.99401 -0.00032 -0.00005 -0.00291 -0.00297 0.99104 D50 0.94983 0.00029 0.00620 0.00329 0.00943 0.95926 D51 3.10680 0.00023 -0.00130 0.00226 0.00098 3.10778 D52 -1.12753 -0.00043 0.00071 -0.00430 -0.00359 -1.13111 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11218 -0.00036 0.00003 -0.00775 -0.00772 2.10446 D55 -2.09630 -0.00033 0.00179 -0.00722 -0.00542 -2.10172 D56 -2.11217 0.00036 -0.00003 0.00774 0.00771 -2.10446 D57 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D58 2.07471 0.00003 0.00176 0.00052 0.00229 2.07700 D59 2.09632 0.00033 -0.00179 0.00721 0.00541 2.10173 D60 -2.07469 -0.00003 -0.00176 -0.00053 -0.00231 -2.07699 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12881 -0.00008 0.00807 -0.00233 0.00570 -2.12311 D64 2.14161 -0.00050 0.00430 -0.00919 -0.00490 2.13671 D65 2.12881 0.00008 -0.00807 0.00233 -0.00570 2.12311 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.01276 -0.00042 -0.00377 -0.00686 -0.01061 -2.02337 D68 -2.14161 0.00050 -0.00430 0.00919 0.00490 -2.13671 D69 2.01276 0.00042 0.00377 0.00686 0.01061 2.02337 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89790 0.00015 -0.00196 0.01002 0.00803 -1.88987 D72 2.27668 -0.00018 -0.00209 0.00556 0.00335 2.28002 D73 0.19402 -0.00003 -0.00036 0.00633 0.00597 0.19999 D74 1.89790 -0.00016 0.00196 -0.01002 -0.00803 1.88987 D75 -0.19402 0.00003 0.00036 -0.00634 -0.00597 -0.19999 D76 -2.27668 0.00018 0.00209 -0.00556 -0.00335 -2.28003 D77 0.32291 0.00025 -0.00017 0.01174 0.01162 0.33452 D78 2.37635 0.00137 0.00469 0.02192 0.02670 2.40305 D79 -1.77796 -0.00102 -0.00313 0.00065 -0.00253 -1.78049 D80 -0.32291 -0.00025 0.00017 -0.01174 -0.01162 -0.33452 D81 -2.37635 -0.00137 -0.00469 -0.02192 -0.02670 -2.40304 D82 1.77796 0.00102 0.00313 -0.00065 0.00253 1.78049 Item Value Threshold Converged? Maximum Force 0.005106 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.059059 0.001800 NO RMS Displacement 0.008899 0.001200 NO Predicted change in Energy=-3.405259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014064 0.669439 -0.666415 2 6 0 -0.790762 1.294988 -0.026765 3 6 0 -0.790767 -1.294985 -0.026750 4 6 0 -2.014066 -0.669439 -0.666409 5 1 0 -2.819303 1.278578 -1.070336 6 1 0 -2.819308 -1.278580 -1.070322 7 6 0 -0.691722 0.777416 1.434814 8 1 0 0.218307 1.176848 1.892509 9 1 0 -1.535558 1.169571 2.010370 10 6 0 -0.691728 -0.777397 1.434823 11 1 0 0.218297 -1.176829 1.892527 12 1 0 -1.535569 -1.169539 2.010379 13 1 0 -0.816123 -2.387519 -0.051673 14 1 0 -0.816114 2.387522 -0.051699 15 6 0 0.431906 -0.776024 -0.825148 16 1 0 0.405373 -1.184264 -1.838937 17 6 0 0.431909 0.776013 -0.825157 18 1 0 0.405377 1.184240 -1.838951 19 8 0 1.689080 1.146672 -0.254055 20 8 0 1.689074 -1.146682 -0.254040 21 6 0 2.291152 -0.000003 0.311157 22 1 0 3.358614 -0.000007 0.064653 23 1 0 2.166967 0.000005 1.405190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515563 0.000000 3 C 2.400956 2.589973 0.000000 4 C 1.338877 2.400956 1.515563 0.000000 5 H 1.087481 2.281292 3.439079 2.146237 0.000000 6 H 2.146237 3.439079 2.281292 1.087481 2.557158 7 C 2.485037 1.553674 2.537878 2.873520 3.324687 8 H 3.433516 2.171587 3.288122 3.865271 4.244512 9 H 2.764828 2.172641 3.283079 3.282692 3.339257 10 C 2.873518 2.537878 1.553675 2.485037 3.876782 11 H 3.865272 3.288125 2.171589 3.433517 4.902510 12 H 3.282686 3.283076 2.172640 2.764824 4.139090 13 H 3.340353 3.682679 1.093112 2.182835 4.300079 14 H 2.182835 1.093112 3.682679 3.340353 2.506021 15 C 2.845581 2.534053 1.549738 2.453434 3.853813 16 H 3.265684 3.295663 2.174173 2.737435 4.129755 17 C 2.453434 1.549739 2.534053 2.845580 3.298950 18 H 2.737436 2.174173 3.295662 3.265683 3.316358 19 O 3.756469 2.494648 3.487549 4.145067 4.583583 20 O 4.145067 3.487549 2.494647 3.756469 5.183985 21 C 4.465275 3.359968 3.359968 4.465275 5.446104 22 H 5.463358 4.347722 4.347721 5.463357 6.410120 23 H 4.713885 3.532087 3.532088 4.713885 5.711907 6 7 8 9 10 6 H 0.000000 7 C 3.876783 0.000000 8 H 4.902510 1.094159 0.000000 9 H 4.139096 1.094124 1.757836 0.000000 10 C 3.324686 1.554812 2.203795 2.198633 0.000000 11 H 4.244511 2.203795 2.353678 2.931807 1.094159 12 H 3.339251 2.198633 2.931810 2.339110 1.094124 13 H 2.506021 3.498847 4.189821 4.174026 2.194912 14 H 4.300079 2.194912 2.513106 2.500626 3.498847 15 C 3.298950 2.963638 3.353356 3.961871 2.523891 16 H 3.316359 3.971052 4.419676 4.911712 3.476590 17 C 3.853813 2.523890 2.755359 3.473619 2.963639 18 H 4.129754 3.476589 3.736153 4.310999 3.971052 19 O 5.183985 2.942252 2.602271 3.940359 3.496083 20 O 4.583582 3.496080 3.488499 4.570649 2.942253 21 C 5.446104 3.280934 2.860479 4.347291 3.280936 22 H 6.410120 4.345912 3.819368 5.395057 4.345914 23 H 5.711907 2.962660 2.328028 3.929736 2.962662 11 12 13 14 15 11 H 0.000000 12 H 1.757836 0.000000 13 H 2.513107 2.500627 0.000000 14 H 4.189824 4.174023 4.775041 0.000000 15 C 2.755364 3.473619 2.180082 3.487664 0.000000 16 H 3.736158 4.310999 2.476730 4.176589 1.093221 17 C 3.353361 3.961870 3.487664 2.180083 1.552037 18 H 4.419681 4.911710 4.176589 2.476731 2.207065 19 O 3.488506 4.570651 4.336763 2.802972 2.367149 20 O 2.602277 3.940361 2.802971 4.336763 1.429693 21 C 2.860486 4.347294 3.935358 3.935358 2.313049 22 H 3.819375 5.395061 4.810632 4.810632 3.155878 23 H 2.328035 3.929740 4.089199 4.089198 2.930370 16 17 18 19 20 16 H 0.000000 17 C 2.207065 0.000000 18 H 2.368504 1.093221 0.000000 19 O 3.097260 1.429693 2.039902 0.000000 20 O 2.039902 2.367149 3.097261 2.293355 0.000000 21 C 3.095407 2.313049 3.095407 1.413089 1.413089 22 H 3.707796 3.155878 3.707797 2.050315 2.050315 23 H 3.876863 2.930370 3.876863 2.072756 2.072756 21 22 23 21 C 0.000000 22 H 1.095554 0.000000 23 H 1.101059 1.793617 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 2.020025 -0.669439 -0.666020 2 6 0 0.796007 -1.294987 -0.027740 3 6 0 0.796008 1.294986 -0.027741 4 6 0 2.020025 0.669438 -0.666021 5 1 0 2.825719 -1.278580 -1.069033 6 1 0 2.825720 1.278578 -1.069034 7 6 0 0.695326 -0.777406 1.433724 8 1 0 -0.215216 -1.176837 1.890399 9 1 0 1.538516 -1.169556 2.010229 10 6 0 0.695329 0.777406 1.433724 11 1 0 -0.215210 1.176840 1.890403 12 1 0 1.538522 1.169554 2.010225 13 1 0 0.821390 2.387520 -0.052641 14 1 0 0.821390 -2.387521 -0.052639 15 6 0 -0.425767 0.776018 -0.827508 16 1 0 -0.398096 1.184252 -1.841269 17 6 0 -0.425768 -0.776019 -0.827507 18 1 0 -0.398096 -1.184252 -1.841268 19 8 0 -1.683577 -1.146677 -0.257814 20 8 0 -1.683576 1.146678 -0.257813 21 6 0 -2.286286 0.000000 0.306714 22 1 0 -3.353470 0.000001 0.059012 23 1 0 -2.163330 0.000000 1.400886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115002 1.1830475 1.0837912 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1245268946 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.22D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\exo_product_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000722 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850674 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.000026793 0.001060352 0.000232154 2 6 -0.001110965 -0.000592510 -0.000406295 3 6 -0.001110983 0.000592464 -0.000406463 4 6 -0.000026906 -0.001060340 0.000232567 5 1 0.000187858 -0.000432296 0.000045269 6 1 0.000187897 0.000432300 0.000045174 7 6 -0.000140245 -0.000260319 -0.000117173 8 1 0.000331334 0.000114270 0.000192975 9 1 -0.000316566 -0.000006983 0.000060354 10 6 -0.000140404 0.000260350 -0.000117138 11 1 0.000331369 -0.000114341 0.000192846 12 1 -0.000316473 0.000007016 0.000060395 13 1 0.000148412 -0.000604063 0.000172309 14 1 0.000148436 0.000604076 0.000172240 15 6 0.000815591 -0.001267923 0.000972775 16 1 0.000135873 -0.000280391 -0.000623765 17 6 0.000815659 0.001267889 0.000972708 18 1 0.000135864 0.000280391 -0.000623782 19 8 -0.000562774 -0.001250237 -0.000647638 20 8 -0.000562687 0.001250274 -0.000647697 21 6 0.000278661 0.000000019 -0.000591583 22 1 0.000831751 0.000000001 0.000007658 23 1 -0.000033909 0.000000001 0.000822109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267923 RMS 0.000560492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835069 RMS 0.000281431 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= -3.48D-04 DEPred=-3.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-02 DXNew= 8.4853D-01 2.5376D-01 Trust test= 1.02D+00 RLast= 8.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01280 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04930 0.04971 Eigenvalues --- 0.05201 0.05205 0.05545 0.06555 0.06884 Eigenvalues --- 0.07450 0.07644 0.07760 0.07799 0.08196 Eigenvalues --- 0.08454 0.08765 0.08871 0.10194 0.10267 Eigenvalues --- 0.11829 0.12032 0.12237 0.14991 0.15985 Eigenvalues --- 0.16310 0.19024 0.20781 0.23676 0.24187 Eigenvalues --- 0.25471 0.25783 0.27275 0.27764 0.27807 Eigenvalues --- 0.30071 0.32610 0.32902 0.32938 0.32940 Eigenvalues --- 0.33112 0.33160 0.33254 0.33288 0.33745 Eigenvalues --- 0.34290 0.35726 0.36086 0.36213 0.36749 Eigenvalues --- 0.38155 0.39331 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63105614D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02856 -0.02856 Iteration 1 RMS(Cart)= 0.00489804 RMS(Int)= 0.00000793 Iteration 2 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86400 -0.00029 -0.00017 -0.00110 -0.00127 2.86273 R2 2.53011 0.00053 0.00012 0.00127 0.00139 2.53150 R3 2.05504 -0.00040 0.00003 -0.00092 -0.00089 2.05415 R4 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R5 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R6 2.92858 0.00083 -0.00002 0.00295 0.00293 2.93151 R7 2.86400 -0.00029 -0.00017 -0.00110 -0.00127 2.86273 R8 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R9 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R10 2.92858 0.00083 -0.00002 0.00295 0.00293 2.93151 R11 2.05504 -0.00040 0.00003 -0.00092 -0.00089 2.05415 R12 2.06766 0.00040 -0.00006 0.00097 0.00090 2.06857 R13 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 R14 2.93817 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R15 2.06766 0.00040 -0.00006 0.00097 0.00090 2.06857 R16 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 R17 2.06589 0.00068 -0.00001 0.00187 0.00186 2.06775 R18 2.93292 0.00083 0.00014 0.00306 0.00320 2.93613 R19 2.70173 -0.00042 -0.00042 -0.00195 -0.00238 2.69935 R20 2.06589 0.00068 -0.00001 0.00187 0.00186 2.06775 R21 2.70173 -0.00042 -0.00042 -0.00195 -0.00238 2.69935 R22 2.67035 -0.00015 -0.00043 -0.00138 -0.00182 2.66853 R23 2.67035 -0.00015 -0.00043 -0.00138 -0.00182 2.66853 R24 2.07030 0.00081 0.00012 0.00256 0.00269 2.07298 R25 2.08070 0.00082 0.00021 0.00281 0.00301 2.08371 A1 1.99627 0.00005 0.00007 0.00038 0.00044 1.99671 A2 2.12144 0.00023 0.00024 0.00221 0.00245 2.12389 A3 2.16535 -0.00029 -0.00031 -0.00257 -0.00288 2.16247 A4 1.88703 -0.00025 0.00002 -0.00166 -0.00164 1.88539 A5 1.96512 0.00014 0.00009 0.00199 0.00208 1.96720 A6 1.85580 0.00005 -0.00014 0.00010 -0.00004 1.85575 A7 1.93466 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A8 1.89947 0.00021 -0.00002 0.00138 0.00135 1.90083 A9 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A10 1.88703 -0.00025 0.00002 -0.00166 -0.00164 1.88539 A11 1.96512 0.00014 0.00009 0.00200 0.00208 1.96720 A12 1.85579 0.00005 -0.00014 0.00010 -0.00004 1.85575 A13 1.93466 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A14 1.89947 0.00021 -0.00002 0.00137 0.00135 1.90083 A15 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A16 1.99627 0.00005 0.00007 0.00038 0.00044 1.99671 A17 2.16535 -0.00029 -0.00031 -0.00257 -0.00288 2.16247 A18 2.12144 0.00023 0.00024 0.00221 0.00245 2.12389 A19 1.90172 0.00002 -0.00013 0.00080 0.00066 1.90239 A20 1.90318 -0.00006 0.00013 -0.00097 -0.00084 1.90235 A21 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A22 1.86561 0.00006 0.00014 0.00103 0.00117 1.86678 A23 1.94449 -0.00007 -0.00012 0.00032 0.00020 1.94469 A24 1.93736 -0.00005 -0.00005 -0.00152 -0.00157 1.93579 A25 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A26 1.90172 0.00002 -0.00013 0.00079 0.00066 1.90239 A27 1.90318 -0.00006 0.00013 -0.00097 -0.00083 1.90235 A28 1.94449 -0.00007 -0.00012 0.00032 0.00020 1.94469 A29 1.93736 -0.00005 -0.00005 -0.00152 -0.00157 1.93579 A30 1.86561 0.00006 0.00014 0.00103 0.00117 1.86678 A31 1.91086 -0.00011 -0.00005 -0.00090 -0.00095 1.90991 A32 1.91227 -0.00015 0.00004 -0.00049 -0.00046 1.91181 A33 1.98355 0.00070 -0.00010 0.00574 0.00564 1.98920 A34 1.95349 0.00017 -0.00019 -0.00118 -0.00137 1.95213 A35 1.87022 -0.00020 0.00037 -0.00147 -0.00110 1.86911 A36 1.83305 -0.00041 -0.00008 -0.00170 -0.00178 1.83127 A37 1.91227 -0.00015 0.00004 -0.00049 -0.00046 1.91181 A38 1.91086 -0.00011 -0.00005 -0.00090 -0.00095 1.90991 A39 1.98355 0.00070 -0.00010 0.00574 0.00564 1.98920 A40 1.95349 0.00017 -0.00019 -0.00118 -0.00137 1.95213 A41 1.83305 -0.00040 -0.00008 -0.00170 -0.00178 1.83127 A42 1.87022 -0.00020 0.00037 -0.00147 -0.00110 1.86911 A43 1.90081 0.00084 -0.00005 0.00368 0.00363 1.90443 A44 1.90081 0.00084 -0.00005 0.00368 0.00363 1.90443 A45 1.89332 -0.00081 0.00014 -0.00294 -0.00280 1.89052 A46 1.90196 0.00033 0.00020 0.00258 0.00278 1.90474 A47 1.92770 0.00015 0.00017 0.00035 0.00052 1.92822 A48 1.90197 0.00033 0.00020 0.00258 0.00278 1.90474 A49 1.92770 0.00015 0.00017 0.00035 0.00052 1.92822 A50 1.91077 -0.00014 -0.00087 -0.00284 -0.00371 1.90707 D1 -1.00854 -0.00003 0.00010 -0.00051 -0.00041 -1.00894 D2 3.13134 0.00011 0.00002 0.00117 0.00119 3.13254 D3 1.02877 0.00012 0.00001 0.00032 0.00033 1.02911 D4 2.11667 -0.00006 -0.00006 0.00068 0.00062 2.11729 D5 -0.02663 0.00008 -0.00014 0.00236 0.00222 -0.02442 D6 -2.12920 0.00009 -0.00015 0.00151 0.00136 -2.12784 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12473 -0.00003 -0.00016 0.00128 0.00111 3.12585 D9 -3.12474 0.00003 0.00016 -0.00127 -0.00111 -3.12585 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08703 0.00004 -0.00032 0.00152 0.00120 3.08822 D12 -1.16573 0.00009 -0.00016 0.00265 0.00249 -1.16324 D13 0.95672 0.00004 -0.00012 0.00040 0.00028 0.95700 D14 -1.03440 0.00001 -0.00019 0.00196 0.00177 -1.03264 D15 0.99602 0.00006 -0.00003 0.00309 0.00306 0.99909 D16 3.11848 0.00002 0.00001 0.00084 0.00085 3.11933 D17 1.07820 0.00000 -0.00016 0.00157 0.00141 1.07961 D18 3.10863 0.00005 0.00001 0.00270 0.00271 3.11134 D19 -1.05210 0.00000 0.00005 0.00045 0.00050 -1.05161 D20 -0.97572 0.00001 0.00001 0.00022 0.00024 -0.97548 D21 1.17281 0.00005 -0.00023 -0.00215 -0.00238 1.17043 D22 -3.02001 0.00018 0.00015 -0.00088 -0.00074 -3.02075 D23 1.05325 -0.00015 -0.00005 -0.00098 -0.00102 1.05223 D24 -3.08141 -0.00011 -0.00029 -0.00336 -0.00364 -3.08505 D25 -0.99104 0.00002 0.00008 -0.00209 -0.00200 -0.99304 D26 -3.10778 -0.00013 -0.00003 -0.00207 -0.00210 -3.10988 D27 -0.95926 -0.00009 -0.00027 -0.00445 -0.00472 -0.96397 D28 1.13111 0.00004 0.00010 -0.00318 -0.00308 1.12804 D29 1.00853 0.00003 -0.00010 0.00051 0.00041 1.00895 D30 -2.11667 0.00006 0.00006 -0.00068 -0.00062 -2.11729 D31 -3.13135 -0.00011 -0.00002 -0.00117 -0.00119 -3.13253 D32 0.02664 -0.00008 0.00014 -0.00236 -0.00222 0.02442 D33 -1.02878 -0.00012 -0.00001 -0.00032 -0.00033 -1.02911 D34 2.12921 -0.00009 0.00015 -0.00151 -0.00136 2.12784 D35 -0.95672 -0.00004 0.00012 -0.00039 -0.00028 -0.95700 D36 -3.08703 -0.00004 0.00032 -0.00152 -0.00119 -3.08822 D37 1.16573 -0.00009 0.00016 -0.00265 -0.00249 1.16324 D38 -3.11848 -0.00002 -0.00001 -0.00083 -0.00085 -3.11933 D39 1.03440 -0.00001 0.00019 -0.00196 -0.00176 1.03264 D40 -0.99603 -0.00006 0.00003 -0.00308 -0.00306 -0.99909 D41 1.05210 0.00000 -0.00005 -0.00044 -0.00049 1.05161 D42 -1.07821 0.00000 0.00016 -0.00156 -0.00141 -1.07961 D43 -3.10863 -0.00005 -0.00001 -0.00269 -0.00270 -3.11134 D44 -1.17281 -0.00005 0.00023 0.00215 0.00238 -1.17043 D45 0.97572 -0.00001 -0.00001 -0.00022 -0.00024 0.97548 D46 3.02001 -0.00018 -0.00015 0.00088 0.00074 3.02075 D47 3.08141 0.00011 0.00029 0.00336 0.00364 3.08505 D48 -1.05325 0.00015 0.00005 0.00098 0.00102 -1.05223 D49 0.99104 -0.00002 -0.00008 0.00209 0.00200 0.99304 D50 0.95926 0.00009 0.00027 0.00445 0.00472 0.96397 D51 3.10778 0.00013 0.00003 0.00207 0.00210 3.10988 D52 -1.13111 -0.00004 -0.00010 0.00318 0.00308 -1.12804 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10446 0.00005 -0.00022 0.00144 0.00122 2.10568 D55 -2.10172 0.00005 -0.00015 0.00193 0.00178 -2.09995 D56 -2.10446 -0.00005 0.00022 -0.00144 -0.00122 -2.10568 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07700 0.00000 0.00007 0.00049 0.00055 2.07756 D59 2.10173 -0.00005 0.00015 -0.00194 -0.00178 2.09995 D60 -2.07699 0.00000 -0.00007 -0.00050 -0.00056 -2.07756 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12311 0.00013 0.00016 0.00226 0.00242 -2.12068 D64 2.13671 0.00051 -0.00014 0.00557 0.00543 2.14214 D65 2.12311 -0.00013 -0.00016 -0.00226 -0.00242 2.12068 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02337 0.00038 -0.00030 0.00331 0.00300 -2.02036 D68 -2.13671 -0.00051 0.00014 -0.00557 -0.00543 -2.14214 D69 2.02337 -0.00038 0.00030 -0.00331 -0.00300 2.02036 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.88987 0.00006 0.00023 -0.00275 -0.00252 -1.89240 D72 2.28002 -0.00011 0.00010 -0.00418 -0.00409 2.27594 D73 0.19999 0.00000 0.00017 -0.00127 -0.00110 0.19889 D74 1.88987 -0.00006 -0.00023 0.00275 0.00253 1.89240 D75 -0.19999 0.00000 -0.00017 0.00127 0.00110 -0.19889 D76 -2.28003 0.00011 -0.00010 0.00419 0.00409 -2.27594 D77 0.33452 -0.00016 0.00033 -0.00272 -0.00239 0.33213 D78 2.40305 -0.00004 0.00076 0.00015 0.00091 2.40396 D79 -1.78049 0.00009 -0.00007 -0.00150 -0.00157 -1.78206 D80 -0.33452 0.00016 -0.00033 0.00272 0.00239 -0.33213 D81 -2.40304 0.00004 -0.00076 -0.00015 -0.00092 -2.40396 D82 1.78049 -0.00009 0.00007 0.00150 0.00157 1.78206 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.028496 0.001800 NO RMS Displacement 0.004895 0.001200 NO Predicted change in Energy=-3.108978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013411 0.669808 -0.666050 2 6 0 -0.791794 1.295688 -0.025098 3 6 0 -0.791799 -1.295685 -0.025082 4 6 0 -2.013415 -0.669807 -0.666042 5 1 0 -2.818845 1.276091 -1.072606 6 1 0 -2.818851 -1.276091 -1.072591 7 6 0 -0.697021 0.777392 1.436981 8 1 0 0.211427 1.177204 1.898613 9 1 0 -1.544308 1.168051 2.009064 10 6 0 -0.697024 -0.777372 1.436990 11 1 0 0.211423 -1.177183 1.898627 12 1 0 -1.544313 -1.168021 2.009077 13 1 0 -0.816118 -2.389112 -0.048155 14 1 0 -0.816108 2.389115 -0.048183 15 6 0 0.433344 -0.776871 -0.822803 16 1 0 0.405643 -1.184090 -1.838031 17 6 0 0.433347 0.776860 -0.822812 18 1 0 0.405648 1.184068 -1.838044 19 8 0 1.692349 1.144736 -0.257117 20 8 0 1.692344 -1.144746 -0.257104 21 6 0 2.299145 -0.000003 0.304554 22 1 0 3.367265 -0.000007 0.054605 23 1 0 2.182047 0.000003 1.400972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514892 0.000000 3 C 2.401320 2.591374 0.000000 4 C 1.339614 2.401320 1.514892 0.000000 5 H 1.087010 2.281796 3.438059 2.144885 0.000000 6 H 2.144885 3.438059 2.281796 1.087010 2.552182 7 C 2.483385 1.554119 2.538555 2.872278 3.323983 8 H 3.432908 2.172822 3.289719 3.865078 4.245053 9 H 2.761257 2.172644 3.282380 3.279325 3.336586 10 C 2.872279 2.538555 1.554119 2.483384 3.875165 11 H 3.865078 3.289719 2.172822 3.432908 4.901969 12 H 3.279325 3.282380 2.172643 2.761256 4.134596 13 H 3.342498 3.684953 1.093940 2.184334 4.300480 14 H 2.184333 1.093940 3.684953 3.342498 2.509825 15 C 2.846764 2.536297 1.551291 2.454112 3.854061 16 H 3.265318 3.296951 2.175570 2.736765 4.127431 17 C 2.454112 1.551291 2.536297 2.846764 3.299755 18 H 2.736765 2.175569 3.296951 3.265318 3.315376 19 O 3.758383 2.499517 3.490056 4.146380 4.586191 20 O 4.146380 3.490056 2.499517 3.758383 5.184238 21 C 4.470891 3.367699 3.367698 4.470891 5.451496 22 H 5.469888 4.356943 4.356943 5.469888 6.416151 23 H 4.724732 3.543473 3.543473 4.724732 5.723278 6 7 8 9 10 6 H 0.000000 7 C 3.875165 0.000000 8 H 4.901969 1.094638 0.000000 9 H 4.134596 1.094435 1.759230 0.000000 10 C 3.323983 1.554764 2.204257 2.197687 0.000000 11 H 4.245053 2.204257 2.354387 2.931707 1.094638 12 H 3.336585 2.197687 2.931708 2.336072 1.094436 13 H 2.509825 3.499509 4.190987 4.173227 2.194891 14 H 4.300480 2.194891 2.512881 2.500707 3.499509 15 C 3.299755 2.966493 3.357643 3.964001 2.526737 16 H 3.315376 3.973535 4.424471 4.912740 3.479519 17 C 3.854061 2.526737 2.759652 3.476158 2.966493 18 H 4.127432 3.479519 3.741708 4.313099 3.973535 19 O 5.184238 2.951948 2.615599 3.951211 3.503370 20 O 4.586191 3.503370 3.497383 4.578260 2.951948 21 C 5.451496 3.296020 2.878439 4.363696 3.296019 22 H 6.416150 4.362766 3.839987 5.413669 4.362766 23 H 5.723277 2.982392 2.348785 3.952193 2.982391 11 12 13 14 15 11 H 0.000000 12 H 1.759230 0.000000 13 H 2.512882 2.500707 0.000000 14 H 4.190987 4.173227 4.778227 0.000000 15 C 2.759653 3.476158 2.181870 3.490650 0.000000 16 H 3.741709 4.313099 2.479603 4.178998 1.094204 17 C 3.357643 3.964000 3.490650 2.181870 1.553731 18 H 4.424471 4.912740 4.178999 2.479603 2.208339 19 O 3.497382 4.578260 4.338681 2.807934 2.365939 20 O 2.615599 3.951211 2.807933 4.338682 1.428436 21 C 2.878438 4.363695 3.941714 3.941715 2.314233 22 H 3.839987 5.413669 4.818618 4.818618 3.159313 23 H 2.348784 3.952193 4.098394 4.098395 2.933713 16 17 18 19 20 16 H 0.000000 17 C 2.208339 0.000000 18 H 2.368158 1.094204 0.000000 19 O 3.094888 1.428436 2.038744 0.000000 20 O 2.038744 2.365939 3.094888 2.289482 0.000000 21 C 3.094848 2.314233 3.094848 1.412128 1.412128 22 H 3.708818 3.159313 3.708818 2.052547 2.052547 23 H 3.879282 2.933713 3.879282 2.073518 2.073518 21 22 23 21 C 0.000000 22 H 1.096975 0.000000 23 H 1.102653 1.793724 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 2.017651 -0.669807 -0.672321 2 6 0 0.797475 -1.295687 -0.028627 3 6 0 0.797474 1.295687 -0.028627 4 6 0 2.017651 0.669807 -0.672321 5 1 0 2.822172 -1.276091 -1.080678 6 1 0 2.822172 1.276091 -1.080678 7 6 0 0.705979 -0.777382 1.433657 8 1 0 -0.201431 -1.177193 1.897328 9 1 0 1.554548 -1.168036 2.003841 10 6 0 0.705979 0.777382 1.433657 11 1 0 -0.201431 1.177194 1.897328 12 1 0 1.554548 1.168037 2.003840 13 1 0 0.821739 2.389114 -0.051761 14 1 0 0.821740 -2.389114 -0.051760 15 6 0 -0.429453 0.776865 -0.823596 16 1 0 -0.404030 1.184078 -1.838885 17 6 0 -0.429453 -0.776866 -0.823596 18 1 0 -0.404030 -1.184080 -1.838885 19 8 0 -1.687183 -1.144741 -0.255076 20 8 0 -1.687183 1.144741 -0.255077 21 6 0 -2.292721 0.000000 0.307947 22 1 0 -3.361398 0.000000 0.060394 23 1 0 -2.173164 0.000000 1.404100 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115574 1.1797111 1.0812499 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7340643294 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\exo_product_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001515 0.000000 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876213 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 0.000078288 -0.000007113 0.000005523 2 6 -0.000164197 -0.000128886 -0.000053634 3 6 -0.000164308 0.000128893 -0.000053615 4 6 0.000078479 0.000007079 0.000005254 5 1 0.000060177 -0.000054327 0.000022012 6 1 0.000060143 0.000054324 0.000022063 7 6 0.000082071 -0.000173068 -0.000142160 8 1 0.000135856 0.000008705 0.000078816 9 1 -0.000028119 0.000071702 0.000015260 10 6 0.000081997 0.000173087 -0.000142145 11 1 0.000135865 -0.000008739 0.000078791 12 1 -0.000028085 -0.000071683 0.000015289 13 1 0.000027973 -0.000069097 0.000038099 14 1 0.000027976 0.000069102 0.000038079 15 6 0.000176720 -0.000356142 0.000051753 16 1 -0.000001224 -0.000107349 -0.000045685 17 6 0.000176704 0.000356168 0.000051714 18 1 -0.000001230 0.000107341 -0.000045698 19 8 -0.000265264 0.000252330 -0.000136026 20 8 -0.000265234 -0.000252339 -0.000136068 21 6 0.000056840 0.000000024 0.000590194 22 1 -0.000114840 -0.000000017 -0.000267176 23 1 -0.000146589 0.000000006 0.000009361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590194 RMS 0.000143487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324550 RMS 0.000089492 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= -2.55D-05 DEPred=-3.11D-05 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 8.4853D-01 7.6791D-02 Trust test= 8.21D-01 RLast= 2.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01123 0.01286 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04926 0.04931 Eigenvalues --- 0.05188 0.05198 0.05730 0.06549 0.06887 Eigenvalues --- 0.07444 0.07644 0.07762 0.07814 0.08119 Eigenvalues --- 0.08172 0.08872 0.09514 0.10261 0.10293 Eigenvalues --- 0.11817 0.11995 0.12223 0.14591 0.15987 Eigenvalues --- 0.16330 0.19028 0.21052 0.23971 0.24200 Eigenvalues --- 0.25487 0.25786 0.27741 0.27810 0.28323 Eigenvalues --- 0.30264 0.32528 0.32902 0.32940 0.32944 Eigenvalues --- 0.33054 0.33149 0.33160 0.33288 0.33475 Eigenvalues --- 0.33875 0.35261 0.36079 0.36213 0.36232 Eigenvalues --- 0.38277 0.39334 0.51069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.84209971D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84268 0.17026 -0.01294 Iteration 1 RMS(Cart)= 0.00204618 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R2 2.53150 0.00002 -0.00016 -0.00001 -0.00018 2.53133 R3 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R4 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93675 R5 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 R6 2.93151 -0.00022 -0.00047 0.00020 -0.00027 2.93125 R7 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R8 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93675 R9 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 R10 2.93151 -0.00022 -0.00047 0.00020 -0.00027 2.93125 R11 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R12 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R13 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R14 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R15 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R16 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R17 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06805 R18 2.93613 0.00032 -0.00044 0.00217 0.00172 2.93785 R19 2.69935 -0.00031 0.00018 -0.00079 -0.00061 2.69875 R20 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06805 R21 2.69935 -0.00031 0.00018 -0.00079 -0.00061 2.69875 R22 2.66853 0.00023 0.00009 0.00034 0.00043 2.66897 R23 2.66853 0.00023 0.00009 0.00034 0.00043 2.66897 R24 2.07298 -0.00005 -0.00037 0.00036 -0.00001 2.07297 R25 2.08371 0.00002 -0.00038 0.00055 0.00017 2.08388 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12389 0.00000 -0.00028 0.00040 0.00013 2.12402 A3 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A4 1.88539 0.00005 0.00027 0.00041 0.00068 1.88607 A5 1.96720 0.00003 -0.00029 0.00075 0.00047 1.96767 A6 1.85575 0.00003 -0.00006 0.00049 0.00044 1.85619 A7 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A8 1.90083 -0.00012 -0.00022 -0.00090 -0.00112 1.89971 A9 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A10 1.88539 0.00005 0.00027 0.00041 0.00068 1.88607 A11 1.96720 0.00003 -0.00029 0.00075 0.00047 1.96767 A12 1.85575 0.00003 -0.00006 0.00049 0.00044 1.85619 A13 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A14 1.90083 -0.00012 -0.00022 -0.00090 -0.00112 1.89971 A15 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A16 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A17 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A18 2.12389 0.00000 -0.00028 0.00040 0.00013 2.12402 A19 1.90239 0.00002 -0.00016 0.00037 0.00021 1.90259 A20 1.90235 -0.00004 0.00019 -0.00051 -0.00032 1.90203 A21 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A22 1.86678 0.00000 -0.00012 0.00009 -0.00003 1.86675 A23 1.94469 -0.00001 -0.00008 -0.00026 -0.00034 1.94435 A24 1.93579 -0.00001 0.00022 0.00017 0.00039 1.93618 A25 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A26 1.90239 0.00002 -0.00016 0.00037 0.00021 1.90259 A27 1.90235 -0.00004 0.00019 -0.00051 -0.00032 1.90203 A28 1.94469 -0.00001 -0.00008 -0.00026 -0.00034 1.94435 A29 1.93579 -0.00001 0.00022 0.00017 0.00039 1.93618 A30 1.86678 0.00000 -0.00012 0.00009 -0.00003 1.86675 A31 1.90991 0.00006 0.00013 0.00026 0.00039 1.91030 A32 1.91181 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A33 1.98920 -0.00018 -0.00093 -0.00032 -0.00126 1.98794 A34 1.95213 0.00000 0.00013 0.00083 0.00096 1.95309 A35 1.86911 0.00005 0.00034 0.00000 0.00034 1.86945 A36 1.83127 0.00009 0.00025 -0.00040 -0.00015 1.83112 A37 1.91181 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A38 1.90991 0.00006 0.00013 0.00026 0.00039 1.91030 A39 1.98920 -0.00018 -0.00093 -0.00032 -0.00126 1.98794 A40 1.95213 0.00000 0.00013 0.00083 0.00096 1.95309 A41 1.83127 0.00009 0.00025 -0.00040 -0.00015 1.83112 A42 1.86911 0.00005 0.00034 0.00000 0.00034 1.86945 A43 1.90443 -0.00019 -0.00060 0.00037 -0.00022 1.90421 A44 1.90443 -0.00019 -0.00060 0.00037 -0.00022 1.90421 A45 1.89052 0.00017 0.00050 -0.00055 -0.00005 1.89047 A46 1.90474 -0.00016 -0.00035 -0.00083 -0.00118 1.90356 A47 1.92822 -0.00003 0.00000 0.00034 0.00034 1.92856 A48 1.90474 -0.00016 -0.00035 -0.00083 -0.00118 1.90356 A49 1.92822 -0.00003 0.00000 0.00034 0.00034 1.92856 A50 1.90707 0.00022 0.00019 0.00148 0.00167 1.90874 D1 -1.00894 0.00009 0.00011 0.00058 0.00069 -1.00825 D2 3.13254 0.00003 -0.00018 0.00057 0.00039 3.13292 D3 1.02911 -0.00001 -0.00005 0.00000 -0.00005 1.02906 D4 2.11729 0.00006 -0.00012 0.00109 0.00096 2.11825 D5 -0.02442 0.00001 -0.00041 0.00107 0.00066 -0.02376 D6 -2.12784 -0.00003 -0.00028 0.00050 0.00022 -2.12763 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12585 -0.00003 -0.00025 0.00053 0.00028 3.12613 D9 -3.12585 0.00003 0.00025 -0.00053 -0.00028 -3.12613 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08822 -0.00005 -0.00034 -0.00055 -0.00089 3.08733 D12 -1.16324 -0.00006 -0.00046 -0.00052 -0.00098 -1.16422 D13 0.95700 -0.00008 -0.00010 -0.00056 -0.00065 0.95635 D14 -1.03264 0.00002 -0.00037 0.00028 -0.00009 -1.03273 D15 0.99909 0.00001 -0.00049 0.00031 -0.00019 0.99890 D16 3.11933 0.00000 -0.00013 0.00027 0.00015 3.11947 D17 1.07961 -0.00006 -0.00029 -0.00088 -0.00118 1.07843 D18 3.11134 -0.00006 -0.00042 -0.00085 -0.00128 3.11006 D19 -1.05161 -0.00008 -0.00006 -0.00089 -0.00094 -1.05255 D20 -0.97548 0.00003 -0.00003 0.00029 0.00026 -0.97522 D21 1.17043 0.00006 0.00027 0.00127 0.00154 1.17197 D22 -3.02075 0.00005 0.00018 0.00123 0.00142 -3.01933 D23 1.05223 0.00005 0.00014 0.00059 0.00073 1.05296 D24 -3.08505 0.00008 0.00044 0.00156 0.00201 -3.08305 D25 -0.99304 0.00006 0.00035 0.00153 0.00188 -0.99116 D26 -3.10988 -0.00003 0.00032 -0.00083 -0.00051 -3.11039 D27 -0.96397 0.00000 0.00062 0.00014 0.00076 -0.96321 D28 1.12804 -0.00001 0.00053 0.00011 0.00064 1.12868 D29 1.00895 -0.00009 -0.00011 -0.00058 -0.00069 1.00825 D30 -2.11729 -0.00006 0.00013 -0.00109 -0.00096 -2.11825 D31 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D32 0.02442 -0.00001 0.00041 -0.00107 -0.00066 0.02376 D33 -1.02911 0.00001 0.00005 0.00000 0.00005 -1.02906 D34 2.12784 0.00003 0.00028 -0.00050 -0.00022 2.12763 D35 -0.95700 0.00008 0.00010 0.00056 0.00065 -0.95635 D36 -3.08822 0.00005 0.00033 0.00055 0.00089 -3.08733 D37 1.16324 0.00006 0.00046 0.00052 0.00098 1.16422 D38 -3.11933 0.00000 0.00013 -0.00027 -0.00015 -3.11947 D39 1.03264 -0.00002 0.00037 -0.00028 0.00009 1.03273 D40 -0.99909 -0.00001 0.00049 -0.00031 0.00019 -0.99890 D41 1.05161 0.00008 0.00006 0.00089 0.00094 1.05255 D42 -1.07961 0.00006 0.00029 0.00089 0.00118 -1.07843 D43 -3.11134 0.00006 0.00042 0.00085 0.00128 -3.11006 D44 -1.17043 -0.00006 -0.00027 -0.00127 -0.00154 -1.17197 D45 0.97548 -0.00003 0.00003 -0.00029 -0.00026 0.97522 D46 3.02075 -0.00005 -0.00018 -0.00123 -0.00142 3.01933 D47 3.08505 -0.00008 -0.00044 -0.00156 -0.00201 3.08305 D48 -1.05223 -0.00005 -0.00014 -0.00059 -0.00073 -1.05296 D49 0.99304 -0.00006 -0.00035 -0.00153 -0.00188 0.99116 D50 0.96397 0.00000 -0.00062 -0.00014 -0.00076 0.96321 D51 3.10988 0.00003 -0.00032 0.00083 0.00051 3.11039 D52 -1.12804 0.00001 -0.00053 -0.00011 -0.00064 -1.12868 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10568 0.00004 -0.00029 0.00039 0.00010 2.10578 D55 -2.09995 0.00004 -0.00035 0.00044 0.00009 -2.09986 D56 -2.10568 -0.00004 0.00029 -0.00039 -0.00010 -2.10578 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07756 -0.00001 -0.00006 0.00005 -0.00001 2.07755 D59 2.09995 -0.00004 0.00035 -0.00044 -0.00009 2.09986 D60 -2.07756 0.00001 0.00006 -0.00005 0.00000 -2.07755 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12068 -0.00007 -0.00031 -0.00064 -0.00095 -2.12163 D64 2.14214 -0.00017 -0.00092 -0.00081 -0.00173 2.14041 D65 2.12068 0.00007 0.00031 0.00064 0.00095 2.12163 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02036 -0.00011 -0.00061 -0.00017 -0.00078 -2.02115 D68 -2.14214 0.00017 0.00092 0.00081 0.00173 -2.14041 D69 2.02036 0.00011 0.00061 0.00017 0.00078 2.02115 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89240 0.00010 0.00050 0.00186 0.00236 -1.89004 D72 2.27594 0.00010 0.00069 0.00173 0.00242 2.27835 D73 0.19889 0.00003 0.00025 0.00098 0.00123 0.20012 D74 1.89240 -0.00010 -0.00050 -0.00186 -0.00236 1.89004 D75 -0.19889 -0.00003 -0.00025 -0.00098 -0.00123 -0.20012 D76 -2.27594 -0.00010 -0.00069 -0.00173 -0.00242 -2.27835 D77 0.33213 0.00008 0.00053 0.00158 0.00211 0.33424 D78 2.40396 -0.00012 0.00020 -0.00021 -0.00001 2.40395 D79 -1.78206 0.00003 0.00021 0.00130 0.00152 -1.78055 D80 -0.33213 -0.00008 -0.00053 -0.00158 -0.00211 -0.33424 D81 -2.40396 0.00012 -0.00020 0.00021 0.00001 -2.40395 D82 1.78206 -0.00003 -0.00021 -0.00130 -0.00152 1.78055 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012287 0.001800 NO RMS Displacement 0.002047 0.001200 NO Predicted change in Energy=-3.885816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013797 0.669761 -0.665865 2 6 0 -0.791970 1.295716 -0.025895 3 6 0 -0.791975 -1.295713 -0.025880 4 6 0 -2.013800 -0.669760 -0.665857 5 1 0 -2.819438 1.275757 -1.072098 6 1 0 -2.819443 -1.275757 -1.072083 7 6 0 -0.694675 0.777314 1.435920 8 1 0 0.214840 1.176864 1.896228 9 1 0 -1.540967 1.168404 2.009350 10 6 0 -0.694678 -0.777295 1.435929 11 1 0 0.214834 -1.176843 1.896242 12 1 0 -1.540972 -1.168374 2.009363 13 1 0 -0.816158 -2.389285 -0.048415 14 1 0 -0.816148 2.389288 -0.048443 15 6 0 0.432968 -0.777327 -0.823913 16 1 0 0.405977 -1.185581 -1.838917 17 6 0 0.432971 0.777316 -0.823922 18 1 0 0.405982 1.185557 -1.838931 19 8 0 1.690905 1.144901 -0.256474 20 8 0 1.690900 -1.144911 -0.256461 21 6 0 2.295826 -0.000003 0.307454 22 1 0 3.364246 -0.000007 0.058812 23 1 0 2.175545 0.000004 1.403618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514676 0.000000 3 C 2.401149 2.591428 0.000000 4 C 1.339521 2.401149 1.514676 0.000000 5 H 1.086882 2.281570 3.437678 2.144556 0.000000 6 H 2.144556 3.437678 2.281570 1.086882 2.551514 7 C 2.483777 1.554062 2.538458 2.872557 3.324637 8 H 3.433409 2.173097 3.289652 3.865377 4.245889 9 H 2.762062 2.172424 3.282532 3.280114 3.337863 10 C 2.872557 2.538458 1.554062 2.483777 3.875541 11 H 3.865377 3.289652 2.173097 3.433409 4.902356 12 H 3.280114 3.282532 2.172424 2.762061 4.135655 13 H 3.342656 3.685149 1.094072 2.184570 4.300417 14 H 2.184570 1.094072 3.685149 3.342656 2.510177 15 C 2.847052 2.536693 1.551150 2.454227 3.854204 16 H 3.267055 3.298326 2.175849 2.738149 4.129103 17 C 2.454227 1.551150 2.536693 2.847052 3.299727 18 H 2.738149 2.175849 3.298326 3.267055 3.316549 19 O 3.757417 2.498115 3.489192 4.145532 4.585363 20 O 4.145532 3.489192 2.498115 3.757417 5.183439 21 C 4.468645 3.365188 3.365189 4.468645 5.449463 22 H 5.467824 4.354332 4.354332 5.467824 6.414396 23 H 4.720373 3.539565 3.539565 4.720373 5.718965 6 7 8 9 10 6 H 0.000000 7 C 3.875541 0.000000 8 H 4.902356 1.094870 0.000000 9 H 4.135656 1.094524 1.759467 0.000000 10 C 3.324637 1.554609 2.204049 2.197899 0.000000 11 H 4.245889 2.204049 2.353706 2.931862 1.094870 12 H 3.337863 2.197899 2.931862 2.336778 1.094524 13 H 2.510177 3.499337 4.190705 4.173355 2.194663 14 H 4.300417 2.194663 2.512897 2.500086 3.499337 15 C 3.299727 2.965693 3.356428 3.963542 2.525563 16 H 3.316549 3.973531 4.423685 4.913348 3.478901 17 C 3.854204 2.525563 2.757977 3.475171 2.965693 18 H 4.129102 3.478901 3.740057 4.312791 3.973531 19 O 5.183439 2.947933 2.610349 3.947089 3.500010 20 O 4.585363 3.500010 3.493345 4.574963 2.947933 21 C 5.449463 3.289492 2.870492 4.356904 3.289492 22 H 6.414396 4.356087 3.831434 5.406561 4.356087 23 H 5.718965 2.973788 2.339237 3.942655 2.973789 11 12 13 14 15 11 H 0.000000 12 H 1.759467 0.000000 13 H 2.512897 2.500086 0.000000 14 H 4.190705 4.173355 4.778573 0.000000 15 C 2.757977 3.475171 2.181770 3.491288 0.000000 16 H 3.740057 4.312791 2.479599 4.180797 1.094364 17 C 3.356429 3.963542 3.491288 2.181770 1.554643 18 H 4.423685 4.913348 4.180797 2.479599 2.209956 19 O 3.493346 4.574964 4.338101 2.806616 2.366295 20 O 2.610349 3.947089 2.806616 4.338101 1.428115 21 C 2.870493 4.356904 3.939512 3.939512 2.313972 22 H 3.831434 5.406561 4.816215 4.816215 3.158453 23 H 2.339238 3.942656 4.094800 4.094800 2.933038 16 17 18 19 20 16 H 0.000000 17 C 2.209956 0.000000 18 H 2.371138 1.094364 0.000000 19 O 3.096176 1.428115 2.038836 0.000000 20 O 2.038836 2.366295 3.096177 2.289811 0.000000 21 C 3.095809 2.313972 3.095809 1.412356 1.412356 22 H 3.709221 3.158453 3.709221 2.051899 2.051899 23 H 3.879564 2.933038 3.879564 2.074023 2.074023 21 22 23 21 C 0.000000 22 H 1.096970 0.000000 23 H 1.102744 1.794858 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 2.018597 -0.669761 -0.669563 2 6 0 0.797408 -1.295714 -0.028376 3 6 0 0.797408 1.295714 -0.028376 4 6 0 2.018598 0.669761 -0.669563 5 1 0 2.823835 -1.275757 -1.076593 6 1 0 2.823835 1.275757 -1.076593 7 6 0 0.701564 -0.777304 1.433532 8 1 0 -0.207491 -1.176853 1.894747 9 1 0 1.548427 -1.168389 2.006123 10 6 0 0.701564 0.777305 1.433532 11 1 0 -0.207491 1.176854 1.894746 12 1 0 1.548427 1.168389 2.006122 13 1 0 0.821566 2.389286 -0.050942 14 1 0 0.821565 -2.389286 -0.050941 15 6 0 -0.428327 0.777321 -0.825188 16 1 0 -0.402345 1.185569 -1.840221 17 6 0 -0.428327 -0.777322 -0.825188 18 1 0 -0.402345 -1.185569 -1.840221 19 8 0 -1.685696 -1.144906 -0.256488 20 8 0 -1.685696 1.144906 -0.256489 21 6 0 -2.290058 0.000000 0.308034 22 1 0 -3.358725 0.000000 0.060454 23 1 0 -2.168688 0.000000 1.404078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114585 1.1809945 1.0822013 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8656986811 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\exo_product_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000596 0.000000 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880031 A.U. after 7 cycles NFock= 7 Conv=0.80D-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 0.000069965 0.000048000 0.000038665 2 6 -0.000072202 -0.000032336 -0.000026783 3 6 -0.000072243 0.000032341 -0.000026771 4 6 0.000070018 -0.000048005 0.000038593 5 1 0.000000471 0.000008246 -0.000004515 6 1 0.000000456 -0.000008245 -0.000004492 7 6 -0.000002120 -0.000058761 0.000022200 8 1 -0.000042769 0.000008361 -0.000010299 9 1 0.000010098 0.000010491 0.000020244 10 6 -0.000002112 0.000058766 0.000022199 11 1 -0.000042761 -0.000008366 -0.000010297 12 1 0.000010100 -0.000010489 0.000020247 13 1 0.000000351 0.000013016 0.000003729 14 1 0.000000346 -0.000013017 0.000003729 15 6 0.000057803 -0.000088289 -0.000022197 16 1 0.000019034 0.000014980 0.000026102 17 6 0.000057782 0.000088293 -0.000022191 18 1 0.000019036 -0.000014986 0.000026102 19 8 -0.000079673 0.000087340 -0.000076209 20 8 -0.000079678 -0.000087346 -0.000076222 21 6 0.000227645 0.000000009 0.000200731 22 1 -0.000091536 -0.000000004 -0.000027991 23 1 -0.000058009 0.000000002 -0.000114575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227645 RMS 0.000057506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108358 RMS 0.000024521 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= -3.82D-06 DEPred=-3.89D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 8.4853D-01 3.2203D-02 Trust test= 9.83D-01 RLast= 1.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01119 0.01276 0.01610 Eigenvalues --- 0.01828 0.01994 0.02974 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04565 0.04931 0.05030 Eigenvalues --- 0.05183 0.05196 0.05819 0.06550 0.06910 Eigenvalues --- 0.07444 0.07645 0.07763 0.07816 0.08172 Eigenvalues --- 0.08772 0.08868 0.09254 0.10261 0.10342 Eigenvalues --- 0.11813 0.11990 0.12222 0.14584 0.15988 Eigenvalues --- 0.16321 0.19027 0.20692 0.23356 0.24197 Eigenvalues --- 0.25468 0.25785 0.27739 0.27810 0.28777 Eigenvalues --- 0.29792 0.32403 0.32902 0.32934 0.32940 Eigenvalues --- 0.33153 0.33160 0.33288 0.33356 0.33850 Eigenvalues --- 0.34709 0.35285 0.36075 0.36213 0.36658 Eigenvalues --- 0.36963 0.39330 0.51068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.94463639D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01039 -0.01112 -0.00711 0.00783 Iteration 1 RMS(Cart)= 0.00020289 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.93675 0.00003 -0.00004 0.00012 0.00009 2.93684 R5 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R6 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R7 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R8 2.93675 0.00003 -0.00004 0.00012 0.00009 2.93684 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R13 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R14 2.93779 -0.00003 -0.00002 -0.00017 -0.00019 2.93760 R15 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R16 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R17 2.06805 -0.00003 0.00001 -0.00007 -0.00007 2.06798 R18 2.93785 0.00007 -0.00002 0.00034 0.00032 2.93817 R19 2.69875 -0.00005 0.00011 -0.00028 -0.00017 2.69857 R20 2.06805 -0.00003 0.00001 -0.00007 -0.00007 2.06798 R21 2.69875 -0.00005 0.00011 -0.00028 -0.00017 2.69857 R22 2.66897 0.00009 0.00012 0.00019 0.00031 2.66928 R23 2.66897 0.00009 0.00012 0.00019 0.00031 2.66927 R24 2.07297 -0.00008 -0.00004 -0.00021 -0.00025 2.07272 R25 2.08388 -0.00011 -0.00006 -0.00026 -0.00032 2.08356 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A3 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16228 A4 1.88607 -0.00002 0.00000 -0.00002 -0.00002 1.88606 A5 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96767 A6 1.85619 0.00000 0.00004 -0.00011 -0.00007 1.85612 A7 1.93285 0.00000 0.00000 -0.00009 -0.00009 1.93276 A8 1.89971 0.00004 -0.00001 0.00023 0.00023 1.89993 A9 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A10 1.88607 -0.00002 0.00000 -0.00002 -0.00002 1.88606 A11 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96767 A12 1.85619 0.00000 0.00004 -0.00011 -0.00007 1.85612 A13 1.93285 0.00000 0.00000 -0.00009 -0.00009 1.93276 A14 1.89971 0.00004 -0.00001 0.00023 0.00023 1.89993 A15 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A16 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A17 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16228 A18 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A19 1.90259 -0.00001 0.00004 -0.00010 -0.00007 1.90253 A20 1.90203 0.00001 -0.00004 0.00014 0.00010 1.90213 A21 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A22 1.86675 -0.00001 -0.00004 -0.00019 -0.00023 1.86652 A23 1.94435 0.00002 0.00003 0.00009 0.00012 1.94447 A24 1.93618 0.00000 0.00002 0.00006 0.00008 1.93626 A25 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A26 1.90259 -0.00001 0.00004 -0.00010 -0.00007 1.90253 A27 1.90203 0.00001 -0.00004 0.00014 0.00010 1.90213 A28 1.94435 0.00002 0.00003 0.00009 0.00012 1.94447 A29 1.93618 0.00000 0.00002 0.00006 0.00008 1.93626 A30 1.86675 -0.00001 -0.00004 -0.00019 -0.00023 1.86652 A31 1.91030 0.00001 0.00002 0.00011 0.00012 1.91043 A32 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A33 1.98794 0.00001 0.00001 0.00008 0.00009 1.98803 A34 1.95309 0.00000 0.00006 -0.00007 0.00000 1.95308 A35 1.86945 -0.00002 -0.00010 -0.00006 -0.00016 1.86929 A36 1.83112 0.00002 0.00002 0.00003 0.00005 1.83117 A37 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A38 1.91030 0.00001 0.00002 0.00011 0.00012 1.91043 A39 1.98794 0.00001 0.00001 0.00008 0.00009 1.98803 A40 1.95309 0.00000 0.00006 -0.00007 0.00000 1.95308 A41 1.83112 0.00002 0.00002 0.00003 0.00005 1.83117 A42 1.86945 -0.00002 -0.00010 -0.00006 -0.00016 1.86929 A43 1.90421 -0.00002 0.00001 -0.00011 -0.00010 1.90411 A44 1.90421 -0.00002 0.00001 -0.00011 -0.00010 1.90411 A45 1.89047 0.00000 -0.00004 0.00004 0.00001 1.89048 A46 1.90356 -0.00001 -0.00007 -0.00006 -0.00013 1.90343 A47 1.92856 -0.00002 -0.00004 -0.00019 -0.00024 1.92832 A48 1.90356 -0.00001 -0.00007 -0.00006 -0.00013 1.90343 A49 1.92856 -0.00002 -0.00004 -0.00019 -0.00024 1.92832 A50 1.90874 0.00006 0.00026 0.00047 0.00073 1.90946 D1 -1.00825 -0.00001 -0.00002 -0.00001 -0.00003 -1.00828 D2 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D3 1.02906 0.00002 0.00000 0.00019 0.00019 1.02925 D4 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D5 -0.02376 0.00000 0.00004 0.00017 0.00022 -0.02354 D6 -2.12763 0.00002 0.00004 0.00027 0.00031 -2.12732 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12613 0.00000 0.00005 0.00008 0.00012 3.12625 D9 -3.12613 0.00000 -0.00005 -0.00008 -0.00012 -3.12625 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08733 0.00001 0.00008 0.00004 0.00012 3.08745 D12 -1.16422 0.00000 0.00003 -0.00016 -0.00013 -1.16436 D13 0.95635 0.00000 0.00002 0.00000 0.00002 0.95637 D14 -1.03273 0.00000 0.00005 0.00000 0.00005 -1.03268 D15 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99870 D16 3.11947 -0.00001 0.00000 -0.00005 -0.00005 3.11942 D17 1.07843 0.00001 0.00003 0.00006 0.00009 1.07852 D18 3.11006 -0.00001 -0.00002 -0.00015 -0.00016 3.10990 D19 -1.05255 -0.00001 -0.00002 0.00001 -0.00001 -1.05256 D20 -0.97522 0.00000 0.00000 -0.00011 -0.00011 -0.97532 D21 1.17197 -0.00001 0.00008 -0.00019 -0.00011 1.17186 D22 -3.01933 -0.00002 -0.00002 -0.00013 -0.00016 -3.01949 D23 1.05296 -0.00001 0.00002 -0.00007 -0.00005 1.05290 D24 -3.08305 -0.00001 0.00010 -0.00015 -0.00005 -3.08310 D25 -0.99116 -0.00002 0.00000 -0.00010 -0.00010 -0.99126 D26 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D27 -0.96321 0.00000 0.00009 -0.00013 -0.00005 -0.96326 D28 1.12868 -0.00001 -0.00002 -0.00008 -0.00010 1.12858 D29 1.00825 0.00001 0.00002 0.00001 0.00003 1.00828 D30 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D31 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D32 0.02376 0.00000 -0.00004 -0.00017 -0.00022 0.02354 D33 -1.02906 -0.00002 0.00000 -0.00019 -0.00019 -1.02925 D34 2.12763 -0.00002 -0.00004 -0.00027 -0.00031 2.12732 D35 -0.95635 0.00000 -0.00002 0.00001 -0.00002 -0.95637 D36 -3.08733 -0.00001 -0.00008 -0.00004 -0.00012 -3.08745 D37 1.16422 0.00000 -0.00003 0.00017 0.00013 1.16436 D38 -3.11947 0.00001 0.00000 0.00005 0.00005 -3.11942 D39 1.03273 0.00000 -0.00005 0.00000 -0.00005 1.03268 D40 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99870 D41 1.05255 0.00001 0.00002 -0.00001 0.00001 1.05256 D42 -1.07843 -0.00001 -0.00003 -0.00006 -0.00009 -1.07852 D43 -3.11006 0.00001 0.00002 0.00015 0.00016 -3.10990 D44 -1.17197 0.00001 -0.00008 0.00019 0.00011 -1.17186 D45 0.97522 0.00000 0.00000 0.00011 0.00011 0.97532 D46 3.01933 0.00002 0.00002 0.00013 0.00016 3.01949 D47 3.08305 0.00001 -0.00010 0.00015 0.00005 3.08310 D48 -1.05296 0.00001 -0.00002 0.00007 0.00005 -1.05290 D49 0.99116 0.00002 0.00000 0.00010 0.00010 0.99126 D50 0.96321 0.00000 -0.00009 0.00013 0.00005 0.96326 D51 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D52 -1.12868 0.00001 0.00002 0.00008 0.00010 -1.12858 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10578 0.00000 0.00006 -0.00008 -0.00001 2.10576 D55 -2.09986 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D56 -2.10578 0.00000 -0.00006 0.00007 0.00001 -2.10576 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07755 -0.00001 -0.00002 -0.00014 -0.00016 2.07740 D59 2.09986 0.00001 -0.00004 0.00021 0.00017 2.10003 D60 -2.07755 0.00001 0.00002 0.00014 0.00016 -2.07740 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12163 0.00000 -0.00006 -0.00002 -0.00008 -2.12170 D64 2.14041 0.00001 0.00002 0.00006 0.00008 2.14049 D65 2.12163 0.00000 0.00006 0.00002 0.00008 2.12171 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02115 0.00001 0.00007 0.00008 0.00016 -2.02099 D68 -2.14041 -0.00001 -0.00002 -0.00006 -0.00008 -2.14049 D69 2.02115 -0.00001 -0.00007 -0.00008 -0.00016 2.02099 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89004 0.00001 -0.00004 0.00022 0.00018 -1.88986 D72 2.27835 0.00000 0.00000 0.00008 0.00008 2.27843 D73 0.20012 0.00000 -0.00003 0.00017 0.00013 0.20025 D74 1.89004 -0.00001 0.00004 -0.00022 -0.00018 1.88986 D75 -0.20012 0.00000 0.00003 -0.00017 -0.00013 -0.20025 D76 -2.27835 0.00000 0.00000 -0.00008 -0.00008 -2.27843 D77 0.33424 -0.00001 -0.00007 0.00029 0.00022 0.33446 D78 2.40395 -0.00002 -0.00021 0.00020 -0.00001 2.40395 D79 -1.78055 0.00003 0.00004 0.00062 0.00066 -1.77989 D80 -0.33424 0.00001 0.00007 -0.00029 -0.00022 -0.33446 D81 -2.40395 0.00002 0.00021 -0.00020 0.00001 -2.40395 D82 1.78055 -0.00003 -0.00004 -0.00062 -0.00066 1.77989 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000938 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-2.211701D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5541 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5511 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,10) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5511 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0949 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0945 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5546 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0949 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0945 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0944 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5546 -DE/DX = 0.0001 ! ! R19 R(15,20) 1.4281 -DE/DX = -0.0001 ! ! R20 R(17,18) 1.0944 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4281 -DE/DX = -0.0001 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.097 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.1027 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4097 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6973 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8869 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.0641 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.7392 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.3517 -DE/DX = 0.0 ! ! A7 A(7,2,14) 110.7441 -DE/DX = 0.0 ! ! A8 A(7,2,17) 108.8452 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.9317 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.0641 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.7392 -DE/DX = 0.0 ! ! A12 A(4,3,15) 106.3518 -DE/DX = 0.0 ! ! A13 A(10,3,13) 110.7441 -DE/DX = 0.0 ! ! A14 A(10,3,15) 108.8452 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.9317 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4097 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8869 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6973 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.0106 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.9782 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.4864 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.9567 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.4031 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.9351 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.4864 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.0106 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.9782 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.4031 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.9351 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.9567 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.4523 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5238 -DE/DX = 0.0 ! ! A33 A(3,15,20) 113.9006 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9036 -DE/DX = 0.0 ! ! A35 A(16,15,20) 107.1116 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.9153 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5238 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.4523 -DE/DX = 0.0 ! ! A39 A(2,17,19) 113.9006 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9036 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.9153 -DE/DX = 0.0 ! ! A42 A(18,17,19) 107.1116 -DE/DX = 0.0 ! ! A43 A(17,19,21) 109.103 -DE/DX = 0.0 ! ! A44 A(15,20,21) 109.103 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3161 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.0662 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.4982 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.0662 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.4982 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3626 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -57.7687 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.5032 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 58.9606 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.3667 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.3614 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -121.904 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.1139 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.1138 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.8912 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.7052 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.7948 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.1709 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.2327 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.7326 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 61.7897 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 178.1934 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -60.3067 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -55.8758 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 67.1487 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -172.995 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 60.33 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -176.6456 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) -56.7893 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2123 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -55.1879 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) 64.6684 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.7687 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -121.3667 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.5032 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.3613 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -58.9606 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 121.904 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.7948 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.8912 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.7051 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.7326 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.1709 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.2327 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 60.3067 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -61.7897 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -178.1934 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -67.1487 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 55.8758 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) 172.995 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 176.6456 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -60.33 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) 56.7893 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 55.1879 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2123 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) -64.6685 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 120.6522 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.3129 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -120.6522 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 119.0349 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.3129 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -119.0349 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.5603 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 122.6364 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 121.5604 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -115.8032 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -122.6364 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 115.8032 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -108.2914 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 130.54 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) 11.4661 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) 108.2914 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) -11.4661 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -130.54 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 19.1505 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) 137.7364 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) -102.0178 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -19.1505 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -137.7364 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 102.0178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013797 0.669761 -0.665865 2 6 0 -0.791970 1.295716 -0.025895 3 6 0 -0.791975 -1.295713 -0.025880 4 6 0 -2.013800 -0.669760 -0.665857 5 1 0 -2.819438 1.275757 -1.072098 6 1 0 -2.819443 -1.275757 -1.072083 7 6 0 -0.694675 0.777314 1.435920 8 1 0 0.214840 1.176864 1.896228 9 1 0 -1.540967 1.168404 2.009350 10 6 0 -0.694678 -0.777295 1.435929 11 1 0 0.214834 -1.176843 1.896242 12 1 0 -1.540972 -1.168374 2.009363 13 1 0 -0.816158 -2.389285 -0.048415 14 1 0 -0.816148 2.389288 -0.048443 15 6 0 0.432968 -0.777327 -0.823913 16 1 0 0.405977 -1.185581 -1.838917 17 6 0 0.432971 0.777316 -0.823922 18 1 0 0.405982 1.185557 -1.838931 19 8 0 1.690905 1.144901 -0.256474 20 8 0 1.690900 -1.144911 -0.256461 21 6 0 2.295826 -0.000003 0.307454 22 1 0 3.364246 -0.000007 0.058812 23 1 0 2.175545 0.000004 1.403618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514676 0.000000 3 C 2.401149 2.591428 0.000000 4 C 1.339521 2.401149 1.514676 0.000000 5 H 1.086882 2.281570 3.437678 2.144556 0.000000 6 H 2.144556 3.437678 2.281570 1.086882 2.551514 7 C 2.483777 1.554062 2.538458 2.872557 3.324637 8 H 3.433409 2.173097 3.289652 3.865377 4.245889 9 H 2.762062 2.172424 3.282532 3.280114 3.337863 10 C 2.872557 2.538458 1.554062 2.483777 3.875541 11 H 3.865377 3.289652 2.173097 3.433409 4.902356 12 H 3.280114 3.282532 2.172424 2.762061 4.135655 13 H 3.342656 3.685149 1.094072 2.184570 4.300417 14 H 2.184570 1.094072 3.685149 3.342656 2.510177 15 C 2.847052 2.536693 1.551150 2.454227 3.854204 16 H 3.267055 3.298326 2.175849 2.738149 4.129103 17 C 2.454227 1.551150 2.536693 2.847052 3.299727 18 H 2.738149 2.175849 3.298326 3.267055 3.316549 19 O 3.757417 2.498115 3.489192 4.145532 4.585363 20 O 4.145532 3.489192 2.498115 3.757417 5.183439 21 C 4.468645 3.365188 3.365189 4.468645 5.449463 22 H 5.467824 4.354332 4.354332 5.467824 6.414396 23 H 4.720373 3.539565 3.539565 4.720373 5.718965 6 7 8 9 10 6 H 0.000000 7 C 3.875541 0.000000 8 H 4.902356 1.094870 0.000000 9 H 4.135656 1.094524 1.759467 0.000000 10 C 3.324637 1.554609 2.204049 2.197899 0.000000 11 H 4.245889 2.204049 2.353706 2.931862 1.094870 12 H 3.337863 2.197899 2.931862 2.336778 1.094524 13 H 2.510177 3.499337 4.190705 4.173355 2.194663 14 H 4.300417 2.194663 2.512897 2.500086 3.499337 15 C 3.299727 2.965693 3.356428 3.963542 2.525563 16 H 3.316549 3.973531 4.423685 4.913348 3.478901 17 C 3.854204 2.525563 2.757977 3.475171 2.965693 18 H 4.129102 3.478901 3.740057 4.312791 3.973531 19 O 5.183439 2.947933 2.610349 3.947089 3.500010 20 O 4.585363 3.500010 3.493345 4.574963 2.947933 21 C 5.449463 3.289492 2.870492 4.356904 3.289492 22 H 6.414396 4.356087 3.831434 5.406561 4.356087 23 H 5.718965 2.973788 2.339237 3.942655 2.973789 11 12 13 14 15 11 H 0.000000 12 H 1.759467 0.000000 13 H 2.512897 2.500086 0.000000 14 H 4.190705 4.173355 4.778573 0.000000 15 C 2.757977 3.475171 2.181770 3.491288 0.000000 16 H 3.740057 4.312791 2.479599 4.180797 1.094364 17 C 3.356429 3.963542 3.491288 2.181770 1.554643 18 H 4.423685 4.913348 4.180797 2.479599 2.209956 19 O 3.493346 4.574964 4.338101 2.806616 2.366295 20 O 2.610349 3.947089 2.806616 4.338101 1.428115 21 C 2.870493 4.356904 3.939512 3.939512 2.313972 22 H 3.831434 5.406561 4.816215 4.816215 3.158453 23 H 2.339238 3.942656 4.094800 4.094800 2.933038 16 17 18 19 20 16 H 0.000000 17 C 2.209956 0.000000 18 H 2.371138 1.094364 0.000000 19 O 3.096176 1.428115 2.038836 0.000000 20 O 2.038836 2.366295 3.096177 2.289811 0.000000 21 C 3.095809 2.313972 3.095809 1.412356 1.412356 22 H 3.709221 3.158453 3.709221 2.051899 2.051899 23 H 3.879564 2.933038 3.879564 2.074023 2.074023 21 22 23 21 C 0.000000 22 H 1.096970 0.000000 23 H 1.102744 1.794858 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 2.018597 -0.669761 -0.669563 2 6 0 0.797408 -1.295714 -0.028376 3 6 0 0.797408 1.295714 -0.028376 4 6 0 2.018598 0.669761 -0.669563 5 1 0 2.823835 -1.275757 -1.076593 6 1 0 2.823835 1.275757 -1.076593 7 6 0 0.701564 -0.777304 1.433532 8 1 0 -0.207491 -1.176853 1.894747 9 1 0 1.548427 -1.168389 2.006123 10 6 0 0.701564 0.777305 1.433532 11 1 0 -0.207491 1.176854 1.894746 12 1 0 1.548427 1.168389 2.006122 13 1 0 0.821566 2.389286 -0.050942 14 1 0 0.821565 -2.389286 -0.050941 15 6 0 -0.428327 0.777321 -0.825188 16 1 0 -0.402345 1.185569 -1.840221 17 6 0 -0.428327 -0.777322 -0.825188 18 1 0 -0.402345 -1.185569 -1.840221 19 8 0 -1.685696 -1.144906 -0.256488 20 8 0 -1.685696 1.144906 -0.256489 21 6 0 -2.290058 0.000000 0.308034 22 1 0 -3.358725 0.000000 0.060454 23 1 0 -2.168688 0.000000 1.404078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114585 1.1809945 1.0822013 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18258 Alpha occ. eigenvalues -- -10.18240 -1.08218 -0.99185 -0.86268 -0.75236 Alpha occ. eigenvalues -- -0.74956 -0.74119 -0.64157 -0.61847 -0.59223 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50956 -0.49771 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43795 -0.43330 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39496 -0.38605 -0.37600 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26127 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22367 0.22762 0.23990 0.24678 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31706 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42237 0.48769 0.50029 0.51625 0.53862 Alpha virt. eigenvalues -- 0.55205 0.55504 0.56421 0.59579 0.59597 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64066 0.66715 Alpha virt. eigenvalues -- 0.67521 0.67864 0.71088 0.71143 0.76826 Alpha virt. eigenvalues -- 0.78470 0.80788 0.81095 0.82501 0.83157 Alpha virt. eigenvalues -- 0.84534 0.84827 0.85256 0.86461 0.86753 Alpha virt. eigenvalues -- 0.88027 0.89901 0.91604 0.92073 0.93377 Alpha virt. eigenvalues -- 0.94093 0.94859 0.96365 1.02688 1.03202 Alpha virt. eigenvalues -- 1.08793 1.10652 1.11228 1.16008 1.17475 Alpha virt. eigenvalues -- 1.19823 1.21352 1.25608 1.30465 1.33020 Alpha virt. eigenvalues -- 1.37313 1.39220 1.48515 1.48891 1.53242 Alpha virt. eigenvalues -- 1.58334 1.60903 1.62657 1.63875 1.67142 Alpha virt. eigenvalues -- 1.69920 1.71227 1.74334 1.76613 1.77144 Alpha virt. eigenvalues -- 1.78116 1.83547 1.83723 1.87127 1.90598 Alpha virt. eigenvalues -- 1.92545 1.93275 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02182 2.05144 2.05682 2.07265 2.09646 Alpha virt. eigenvalues -- 2.12500 2.12960 2.18741 2.21055 2.21611 Alpha virt. eigenvalues -- 2.24412 2.26306 2.31058 2.36655 2.37322 Alpha virt. eigenvalues -- 2.39128 2.41228 2.44109 2.46299 2.46843 Alpha virt. eigenvalues -- 2.48832 2.54459 2.57283 2.62384 2.66999 Alpha virt. eigenvalues -- 2.67644 2.69547 2.70666 2.72698 2.77715 Alpha virt. eigenvalues -- 2.82163 2.82567 2.86895 2.89868 2.92684 Alpha virt. eigenvalues -- 2.99068 3.15588 4.01858 4.17455 4.21402 Alpha virt. eigenvalues -- 4.26805 4.27415 4.41460 4.42804 4.56010 Alpha virt. eigenvalues -- 4.56466 4.71280 5.03154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978408 0.345806 -0.051470 0.654518 0.366283 -0.047069 2 C 0.345806 5.070565 0.009574 -0.051470 -0.041980 0.005506 3 C -0.051470 0.009574 5.070565 0.345806 0.005506 -0.041980 4 C 0.654518 -0.051470 0.345806 4.978408 -0.047069 0.366283 5 H 0.366283 -0.041980 0.005506 -0.047069 0.592956 -0.006582 6 H -0.047069 0.005506 -0.041980 0.366283 -0.006582 0.592956 7 C -0.025717 0.345636 -0.039852 -0.033368 0.003483 -0.000176 8 H 0.005133 -0.033511 0.001504 0.000880 -0.000181 0.000019 9 H -0.004800 -0.030498 0.001613 0.002125 0.000493 -0.000003 10 C -0.033368 -0.039852 0.345636 -0.025717 -0.000176 0.003483 11 H 0.000880 0.001504 -0.033511 0.005133 0.000019 -0.000181 12 H 0.002125 0.001613 -0.030498 -0.004800 -0.000003 0.000493 13 H 0.006776 -0.000012 0.370090 -0.035310 -0.000131 -0.005881 14 H -0.035310 0.370090 -0.000012 0.006776 -0.005881 -0.000131 15 C -0.017401 -0.048213 0.347096 -0.033689 0.000008 0.002220 16 H 0.001583 0.003267 -0.063390 0.002429 0.000010 0.000333 17 C -0.033689 0.347096 -0.048213 -0.017401 0.002220 0.000008 18 H 0.002429 -0.063390 0.003267 0.001583 0.000333 0.000010 19 O 0.002474 -0.045166 -0.001098 0.000846 -0.000051 0.000003 20 O 0.000846 -0.001098 -0.045166 0.002474 0.000003 -0.000051 21 C -0.000127 0.001071 0.001071 -0.000127 0.000001 0.000001 22 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 23 H -0.000110 0.002679 0.002679 -0.000110 0.000000 0.000000 7 8 9 10 11 12 1 C -0.025717 0.005133 -0.004800 -0.033368 0.000880 0.002125 2 C 0.345636 -0.033511 -0.030498 -0.039852 0.001504 0.001613 3 C -0.039852 0.001504 0.001613 0.345636 -0.033511 -0.030498 4 C -0.033368 0.000880 0.002125 -0.025717 0.005133 -0.004800 5 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 6 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 7 C 5.086308 0.362106 0.368588 0.357689 -0.032813 -0.030335 8 H 0.362106 0.587277 -0.035696 -0.032813 -0.009998 0.004162 9 H 0.368588 -0.035696 0.591205 -0.030335 0.004162 -0.010651 10 C 0.357689 -0.032813 -0.030335 5.086308 0.362106 0.368588 11 H -0.032813 -0.009998 0.004162 0.362106 0.587277 -0.035696 12 H -0.030335 0.004162 -0.010651 0.368588 -0.035696 0.591205 13 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 14 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 15 C -0.024578 0.002526 0.000201 -0.025783 -0.009891 0.004510 16 H 0.000109 -0.000040 0.000008 0.006120 0.000254 -0.000159 17 C -0.025783 -0.009891 0.004510 -0.024578 0.002526 0.000201 18 H 0.006120 0.000254 -0.000159 0.000109 -0.000040 0.000008 19 O -0.001629 0.009456 0.000157 0.000882 -0.000389 -0.000019 20 O 0.000882 -0.000389 -0.000019 -0.001629 0.009456 0.000157 21 C 0.000599 -0.000481 0.000016 0.000599 -0.000481 0.000016 22 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 23 H -0.001137 0.000191 0.000022 -0.001137 0.000191 0.000022 13 14 15 16 17 18 1 C 0.006776 -0.035310 -0.017401 0.001583 -0.033689 0.002429 2 C -0.000012 0.370090 -0.048213 0.003267 0.347096 -0.063390 3 C 0.370090 -0.000012 0.347096 -0.063390 -0.048213 0.003267 4 C -0.035310 0.006776 -0.033689 0.002429 -0.017401 0.001583 5 H -0.000131 -0.005881 0.000008 0.000010 0.002220 0.000333 6 H -0.005881 -0.000131 0.002220 0.000333 0.000008 0.000010 7 C 0.005162 -0.040577 -0.024578 0.000109 -0.025783 0.006120 8 H -0.000134 -0.001201 0.002526 -0.000040 -0.009891 0.000254 9 H -0.000145 -0.002393 0.000201 0.000008 0.004510 -0.000159 10 C -0.040577 0.005162 -0.025783 0.006120 -0.024578 0.000109 11 H -0.001201 -0.000134 -0.009891 0.000254 0.002526 -0.000040 12 H -0.002393 -0.000145 0.004510 -0.000159 0.000201 0.000008 13 H 0.610100 0.000000 -0.036974 -0.004994 0.005517 -0.000168 14 H 0.000000 0.610100 0.005517 -0.000168 -0.036974 -0.004994 15 C -0.036974 0.005517 4.895985 0.375355 0.330849 -0.036486 16 H -0.004994 -0.000168 0.375355 0.614980 -0.036486 -0.006019 17 C 0.005517 -0.036974 0.330849 -0.036486 4.895985 0.375355 18 H -0.000168 -0.004994 -0.036486 -0.006019 0.375355 0.614980 19 O -0.000074 0.000839 -0.032048 0.002698 0.227064 -0.042459 20 O 0.000839 -0.000074 0.227064 -0.042459 -0.032048 0.002698 21 C -0.000360 -0.000360 -0.057778 0.005696 -0.057778 0.005696 22 H -0.000002 -0.000002 0.002835 0.000247 0.002835 0.000247 23 H 0.000073 0.000073 0.002005 -0.000609 0.002005 -0.000609 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 2 C -0.045166 -0.001098 0.001071 -0.000425 0.002679 3 C -0.001098 -0.045166 0.001071 -0.000425 0.002679 4 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 5 H -0.000051 0.000003 0.000001 0.000000 0.000000 6 H 0.000003 -0.000051 0.000001 0.000000 0.000000 7 C -0.001629 0.000882 0.000599 0.000148 -0.001137 8 H 0.009456 -0.000389 -0.000481 0.000119 0.000191 9 H 0.000157 -0.000019 0.000016 -0.000002 0.000022 10 C 0.000882 -0.001629 0.000599 0.000148 -0.001137 11 H -0.000389 0.009456 -0.000481 0.000119 0.000191 12 H -0.000019 0.000157 0.000016 -0.000002 0.000022 13 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 14 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 15 C -0.032048 0.227064 -0.057778 0.002835 0.002005 16 H 0.002698 -0.042459 0.005696 0.000247 -0.000609 17 C 0.227064 -0.032048 -0.057778 0.002835 0.002005 18 H -0.042459 0.002698 0.005696 0.000247 -0.000609 19 O 8.257457 -0.048526 0.264213 -0.033586 -0.053421 20 O -0.048526 8.257457 0.264213 -0.033586 -0.053421 21 C 0.264213 0.264213 4.642016 0.373231 0.352774 22 H -0.033586 -0.033586 0.373231 0.617801 -0.073466 23 H -0.053421 -0.053421 0.352774 -0.073466 0.701838 Mulliken charges: 1 1 C -0.118214 2 C -0.148793 3 C -0.148793 4 C -0.118214 5 H 0.130737 6 H 0.130737 7 C -0.280865 8 H 0.150708 9 H 0.141600 10 C -0.280865 11 H 0.150708 12 H 0.141600 13 H 0.129802 14 H 0.129802 15 C 0.126671 16 H 0.141235 17 C 0.126671 18 H 0.141235 19 O -0.507622 20 O -0.507622 21 C 0.206281 22 H 0.143735 23 H 0.119466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012523 2 C -0.018991 3 C -0.018991 4 C 0.012523 7 C 0.011443 10 C 0.011443 15 C 0.267907 17 C 0.267907 19 O -0.507622 20 O -0.507622 21 C 0.469481 Electronic spatial extent (au): = 1323.8226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3965 Y= 0.0000 Z= 0.1078 Tot= 1.4006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4618 YY= -66.6799 ZZ= -63.5024 XY= 0.0000 XZ= -2.2520 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4195 YY= -1.7985 ZZ= 1.3790 XY= 0.0000 XZ= -2.2520 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0190 YYY= 0.0000 ZZZ= -2.8536 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5998 XZZ= -5.9691 YZZ= 0.0000 YYZ= -2.2183 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6553 YYYY= -446.1347 ZZZZ= -383.2311 XXXY= 0.0000 XXXZ= -18.3593 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7496 ZZZY= 0.0000 XXYY= -234.1565 XXZZ= -209.5998 YYZZ= -135.8013 XXYZ= 0.0000 YYXZ= -4.0973 ZZXY= 0.0000 N-N= 6.768656986811D+02 E-N=-2.518923511208D+03 KE= 4.960157409750D+02 1|1| IMPERIAL COLLEGE-CHWS-145|FOpt|RB3LYP|6-31G(d)|C9H12O2|TP1414|07- Feb-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||exo product 631Gd||0,1|C,-2.0137974813,0.6697610762,-0.6658 645083|C,-0.7919697455,1.2957155495,-0.0258951437|C,-0.7919752752,-1.2 957125865,-0.0258800066|C,-2.0138004254,-0.6697603359,-0.6658565504|H, -2.8194375325,1.2757565231,-1.072097544|H,-2.8194428499,-1.2757570999, -1.0720829066|C,-0.6946746654,0.7773144436,1.4359198284|H,0.2148396849 ,1.1768636714,1.8962283594|H,-1.5409670418,1.1684040012,2.0093496611|C ,-0.6946781483,-0.7772948437,1.4359289228|H,0.2148342946,-1.1768427292 ,1.8962423576|H,-1.540972434,-1.1683739127,2.0093630905|H,-0.816157936 9,-2.3892848781,-0.0484149845|H,-0.8161476643,2.389287684,-0.048442878 7|C,0.4329680371,-0.7773273629,-0.8239127485|H,0.4059765819,-1.1855805 918,-1.8389167763|C,0.4329713634,0.7773157645,-0.8239219005|H,0.405981 5061,1.1855572138,-1.8389307095|O,1.690905415,1.1449006012,-0.25647434 7|O,1.6909004653,-1.1449108973,-0.2564606916|C,2.2958264153,-0.0000031 054,0.3074537542|H,3.3642463894,-0.0000068443,0.058812461|H,2.17554504 74,0.0000036591,1.4036182611||Version=EM64W-G09RevD.01|State=1-A|HF=-5 00.58488|RMSD=8.024e-009|RMSF=5.751e-005|Dipole=-0.5493649,0.0000014,0 .0429489|Quadrupole=0.3152438,-1.3371391,1.0218953,0.0000063,1.6750156 ,0.0000109|PG=C01 [X(C9H12O2)]||@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 6 minutes 27.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 17:14:07 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,11=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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\exo_product_631Gd.chk" ----------------- exo product 631Gd ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0137974813,0.6697610762,-0.6658645083 C,0,-0.7919697455,1.2957155495,-0.0258951437 C,0,-0.7919752752,-1.2957125865,-0.0258800066 C,0,-2.0138004254,-0.6697603359,-0.6658565504 H,0,-2.8194375325,1.2757565231,-1.072097544 H,0,-2.8194428499,-1.2757570999,-1.0720829066 C,0,-0.6946746654,0.7773144436,1.4359198284 H,0,0.2148396849,1.1768636714,1.8962283594 H,0,-1.5409670418,1.1684040012,2.0093496611 C,0,-0.6946781483,-0.7772948437,1.4359289228 H,0,0.2148342946,-1.1768427292,1.8962423576 H,0,-1.540972434,-1.1683739127,2.0093630905 H,0,-0.8161579369,-2.3892848781,-0.0484149845 H,0,-0.8161476643,2.389287684,-0.0484428787 C,0,0.4329680371,-0.7773273629,-0.8239127485 H,0,0.4059765819,-1.1855805918,-1.8389167763 C,0,0.4329713634,0.7773157645,-0.8239219005 H,0,0.4059815061,1.1855572138,-1.8389307095 O,0,1.690905415,1.1449006012,-0.256474347 O,0,1.6909004653,-1.1449108973,-0.2564606916 C,0,2.2958264153,-0.0000031054,0.3074537542 H,0,3.3642463894,-0.0000068443,0.058812461 H,0,2.1755450474,0.0000036591,1.4036182611 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5541 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5511 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5541 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5511 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5546 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5546 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4281 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4281 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.097 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4097 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6973 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8869 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.0641 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.7392 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 106.3517 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 110.7441 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 108.8452 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 109.9317 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.0641 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 112.7392 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 106.3518 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 110.7441 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 108.8452 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.9317 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4097 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8869 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6973 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.0106 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.9782 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.4864 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.9567 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.4031 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.9351 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.4864 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.0106 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 108.9782 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 111.4031 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.9351 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.9567 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.4523 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5238 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 113.9006 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9036 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 107.1116 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 104.9153 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.5238 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.4523 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 113.9006 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9036 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 104.9153 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 107.1116 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 109.103 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 109.103 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3161 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.0662 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.4982 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.0662 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.4982 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3626 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.7687 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.5032 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 58.9606 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.3667 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.3614 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -121.904 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.1139 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.1138 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 176.8912 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.7052 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 54.7948 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -59.1709 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.2327 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 178.7326 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 61.7897 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 178.1934 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -60.3067 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -55.8758 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 67.1487 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) -172.995 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 60.33 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -176.6456 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) -56.7893 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.2123 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -55.1879 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) 64.6684 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.7687 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -121.3667 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -179.5032 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.3613 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -58.9606 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 121.904 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -54.7948 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -176.8912 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.7051 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.7326 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 59.1709 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.2327 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 60.3067 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -61.7897 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -178.1934 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -67.1487 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 55.8758 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) 172.995 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 176.6456 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -60.33 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) 56.7893 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 55.1879 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.2123 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) -64.6685 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 120.6522 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.3129 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -120.6522 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 119.0349 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.3129 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -119.0349 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -121.5603 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 122.6364 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 121.5604 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -115.8032 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) -122.6364 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 115.8032 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) -108.2914 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) 130.54 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) 11.4661 calculate D2E/DX2 analytically ! ! D74 D(2,17,19,21) 108.2914 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) -11.4661 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) -130.54 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) 19.1505 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) 137.7364 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) -102.0178 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) -19.1505 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -137.7364 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 102.0178 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 -2.013797 0.669761 -0.665865 2 6 0 -0.791970 1.295716 -0.025895 3 6 0 -0.791975 -1.295713 -0.025880 4 6 0 -2.013800 -0.669760 -0.665857 5 1 0 -2.819438 1.275757 -1.072098 6 1 0 -2.819443 -1.275757 -1.072083 7 6 0 -0.694675 0.777314 1.435920 8 1 0 0.214840 1.176864 1.896228 9 1 0 -1.540967 1.168404 2.009350 10 6 0 -0.694678 -0.777295 1.435929 11 1 0 0.214834 -1.176843 1.896242 12 1 0 -1.540972 -1.168374 2.009363 13 1 0 -0.816158 -2.389285 -0.048415 14 1 0 -0.816148 2.389288 -0.048443 15 6 0 0.432968 -0.777327 -0.823913 16 1 0 0.405977 -1.185581 -1.838917 17 6 0 0.432971 0.777316 -0.823922 18 1 0 0.405982 1.185557 -1.838931 19 8 0 1.690905 1.144901 -0.256474 20 8 0 1.690900 -1.144911 -0.256461 21 6 0 2.295826 -0.000003 0.307454 22 1 0 3.364246 -0.000007 0.058812 23 1 0 2.175545 0.000004 1.403618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514676 0.000000 3 C 2.401149 2.591428 0.000000 4 C 1.339521 2.401149 1.514676 0.000000 5 H 1.086882 2.281570 3.437678 2.144556 0.000000 6 H 2.144556 3.437678 2.281570 1.086882 2.551514 7 C 2.483777 1.554062 2.538458 2.872557 3.324637 8 H 3.433409 2.173097 3.289652 3.865377 4.245889 9 H 2.762062 2.172424 3.282532 3.280114 3.337863 10 C 2.872557 2.538458 1.554062 2.483777 3.875541 11 H 3.865377 3.289652 2.173097 3.433409 4.902356 12 H 3.280114 3.282532 2.172424 2.762061 4.135655 13 H 3.342656 3.685149 1.094072 2.184570 4.300417 14 H 2.184570 1.094072 3.685149 3.342656 2.510177 15 C 2.847052 2.536693 1.551150 2.454227 3.854204 16 H 3.267055 3.298326 2.175849 2.738149 4.129103 17 C 2.454227 1.551150 2.536693 2.847052 3.299727 18 H 2.738149 2.175849 3.298326 3.267055 3.316549 19 O 3.757417 2.498115 3.489192 4.145532 4.585363 20 O 4.145532 3.489192 2.498115 3.757417 5.183439 21 C 4.468645 3.365188 3.365189 4.468645 5.449463 22 H 5.467824 4.354332 4.354332 5.467824 6.414396 23 H 4.720373 3.539565 3.539565 4.720373 5.718965 6 7 8 9 10 6 H 0.000000 7 C 3.875541 0.000000 8 H 4.902356 1.094870 0.000000 9 H 4.135656 1.094524 1.759467 0.000000 10 C 3.324637 1.554609 2.204049 2.197899 0.000000 11 H 4.245889 2.204049 2.353706 2.931862 1.094870 12 H 3.337863 2.197899 2.931862 2.336778 1.094524 13 H 2.510177 3.499337 4.190705 4.173355 2.194663 14 H 4.300417 2.194663 2.512897 2.500086 3.499337 15 C 3.299727 2.965693 3.356428 3.963542 2.525563 16 H 3.316549 3.973531 4.423685 4.913348 3.478901 17 C 3.854204 2.525563 2.757977 3.475171 2.965693 18 H 4.129102 3.478901 3.740057 4.312791 3.973531 19 O 5.183439 2.947933 2.610349 3.947089 3.500010 20 O 4.585363 3.500010 3.493345 4.574963 2.947933 21 C 5.449463 3.289492 2.870492 4.356904 3.289492 22 H 6.414396 4.356087 3.831434 5.406561 4.356087 23 H 5.718965 2.973788 2.339237 3.942655 2.973789 11 12 13 14 15 11 H 0.000000 12 H 1.759467 0.000000 13 H 2.512897 2.500086 0.000000 14 H 4.190705 4.173355 4.778573 0.000000 15 C 2.757977 3.475171 2.181770 3.491288 0.000000 16 H 3.740057 4.312791 2.479599 4.180797 1.094364 17 C 3.356429 3.963542 3.491288 2.181770 1.554643 18 H 4.423685 4.913348 4.180797 2.479599 2.209956 19 O 3.493346 4.574964 4.338101 2.806616 2.366295 20 O 2.610349 3.947089 2.806616 4.338101 1.428115 21 C 2.870493 4.356904 3.939512 3.939512 2.313972 22 H 3.831434 5.406561 4.816215 4.816215 3.158453 23 H 2.339238 3.942656 4.094800 4.094800 2.933038 16 17 18 19 20 16 H 0.000000 17 C 2.209956 0.000000 18 H 2.371138 1.094364 0.000000 19 O 3.096176 1.428115 2.038836 0.000000 20 O 2.038836 2.366295 3.096177 2.289811 0.000000 21 C 3.095809 2.313972 3.095809 1.412356 1.412356 22 H 3.709221 3.158453 3.709221 2.051899 2.051899 23 H 3.879564 2.933038 3.879564 2.074023 2.074023 21 22 23 21 C 0.000000 22 H 1.096970 0.000000 23 H 1.102744 1.794858 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 2.018597 -0.669761 -0.669563 2 6 0 0.797408 -1.295714 -0.028376 3 6 0 0.797408 1.295714 -0.028376 4 6 0 2.018598 0.669761 -0.669563 5 1 0 2.823835 -1.275757 -1.076593 6 1 0 2.823835 1.275757 -1.076593 7 6 0 0.701564 -0.777304 1.433532 8 1 0 -0.207491 -1.176853 1.894747 9 1 0 1.548427 -1.168389 2.006123 10 6 0 0.701564 0.777305 1.433532 11 1 0 -0.207491 1.176854 1.894746 12 1 0 1.548427 1.168389 2.006122 13 1 0 0.821566 2.389286 -0.050942 14 1 0 0.821565 -2.389286 -0.050941 15 6 0 -0.428327 0.777321 -0.825188 16 1 0 -0.402345 1.185569 -1.840221 17 6 0 -0.428327 -0.777322 -0.825188 18 1 0 -0.402345 -1.185569 -1.840221 19 8 0 -1.685696 -1.144906 -0.256488 20 8 0 -1.685696 1.144906 -0.256489 21 6 0 -2.290058 0.000000 0.308034 22 1 0 -3.358725 0.000000 0.060454 23 1 0 -2.168688 0.000000 1.404078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114585 1.1809945 1.0822013 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8656986811 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\exo_product_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880031 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.96D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.00D-13 5.34D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18258 Alpha occ. eigenvalues -- -10.18240 -1.08218 -0.99185 -0.86268 -0.75236 Alpha occ. eigenvalues -- -0.74956 -0.74119 -0.64157 -0.61847 -0.59223 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50956 -0.49771 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43795 -0.43330 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39496 -0.38605 -0.37600 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26127 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22367 0.22762 0.23990 0.24678 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31706 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42237 0.48769 0.50029 0.51625 0.53862 Alpha virt. eigenvalues -- 0.55205 0.55504 0.56421 0.59579 0.59597 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64066 0.66715 Alpha virt. eigenvalues -- 0.67521 0.67864 0.71088 0.71143 0.76826 Alpha virt. eigenvalues -- 0.78470 0.80788 0.81095 0.82501 0.83157 Alpha virt. eigenvalues -- 0.84534 0.84827 0.85256 0.86461 0.86753 Alpha virt. eigenvalues -- 0.88027 0.89901 0.91604 0.92073 0.93377 Alpha virt. eigenvalues -- 0.94093 0.94859 0.96365 1.02688 1.03202 Alpha virt. eigenvalues -- 1.08793 1.10652 1.11228 1.16008 1.17475 Alpha virt. eigenvalues -- 1.19823 1.21352 1.25608 1.30465 1.33020 Alpha virt. eigenvalues -- 1.37313 1.39220 1.48515 1.48891 1.53242 Alpha virt. eigenvalues -- 1.58334 1.60903 1.62657 1.63875 1.67142 Alpha virt. eigenvalues -- 1.69920 1.71227 1.74334 1.76613 1.77144 Alpha virt. eigenvalues -- 1.78116 1.83547 1.83723 1.87127 1.90598 Alpha virt. eigenvalues -- 1.92545 1.93275 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02182 2.05144 2.05682 2.07265 2.09646 Alpha virt. eigenvalues -- 2.12500 2.12960 2.18741 2.21055 2.21611 Alpha virt. eigenvalues -- 2.24412 2.26306 2.31058 2.36655 2.37322 Alpha virt. eigenvalues -- 2.39128 2.41228 2.44109 2.46299 2.46843 Alpha virt. eigenvalues -- 2.48832 2.54459 2.57283 2.62384 2.66999 Alpha virt. eigenvalues -- 2.67644 2.69547 2.70666 2.72698 2.77715 Alpha virt. eigenvalues -- 2.82163 2.82567 2.86895 2.89868 2.92684 Alpha virt. eigenvalues -- 2.99068 3.15588 4.01858 4.17455 4.21402 Alpha virt. eigenvalues -- 4.26805 4.27415 4.41460 4.42804 4.56010 Alpha virt. eigenvalues -- 4.56466 4.71280 5.03154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978408 0.345806 -0.051470 0.654518 0.366283 -0.047069 2 C 0.345806 5.070566 0.009574 -0.051470 -0.041980 0.005506 3 C -0.051470 0.009574 5.070566 0.345806 0.005506 -0.041980 4 C 0.654518 -0.051470 0.345806 4.978408 -0.047069 0.366283 5 H 0.366283 -0.041980 0.005506 -0.047069 0.592956 -0.006582 6 H -0.047069 0.005506 -0.041980 0.366283 -0.006582 0.592956 7 C -0.025717 0.345636 -0.039852 -0.033368 0.003483 -0.000176 8 H 0.005133 -0.033511 0.001504 0.000880 -0.000181 0.000019 9 H -0.004800 -0.030498 0.001613 0.002125 0.000493 -0.000003 10 C -0.033368 -0.039852 0.345636 -0.025717 -0.000176 0.003483 11 H 0.000880 0.001504 -0.033511 0.005133 0.000019 -0.000181 12 H 0.002125 0.001613 -0.030498 -0.004800 -0.000003 0.000493 13 H 0.006776 -0.000012 0.370090 -0.035310 -0.000131 -0.005881 14 H -0.035310 0.370090 -0.000012 0.006776 -0.005881 -0.000131 15 C -0.017401 -0.048213 0.347096 -0.033689 0.000008 0.002220 16 H 0.001583 0.003267 -0.063390 0.002429 0.000010 0.000333 17 C -0.033689 0.347096 -0.048213 -0.017401 0.002220 0.000008 18 H 0.002429 -0.063390 0.003267 0.001583 0.000333 0.000010 19 O 0.002474 -0.045166 -0.001098 0.000846 -0.000051 0.000003 20 O 0.000846 -0.001098 -0.045166 0.002474 0.000003 -0.000051 21 C -0.000127 0.001071 0.001071 -0.000127 0.000001 0.000001 22 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 23 H -0.000110 0.002679 0.002679 -0.000110 0.000000 0.000000 7 8 9 10 11 12 1 C -0.025717 0.005133 -0.004800 -0.033368 0.000880 0.002125 2 C 0.345636 -0.033511 -0.030498 -0.039852 0.001504 0.001613 3 C -0.039852 0.001504 0.001613 0.345636 -0.033511 -0.030498 4 C -0.033368 0.000880 0.002125 -0.025717 0.005133 -0.004800 5 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 6 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 7 C 5.086309 0.362106 0.368588 0.357689 -0.032813 -0.030335 8 H 0.362106 0.587276 -0.035696 -0.032813 -0.009998 0.004162 9 H 0.368588 -0.035696 0.591205 -0.030335 0.004162 -0.010651 10 C 0.357689 -0.032813 -0.030335 5.086309 0.362106 0.368588 11 H -0.032813 -0.009998 0.004162 0.362106 0.587276 -0.035696 12 H -0.030335 0.004162 -0.010651 0.368588 -0.035696 0.591205 13 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 14 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 15 C -0.024578 0.002526 0.000201 -0.025783 -0.009891 0.004510 16 H 0.000109 -0.000040 0.000008 0.006120 0.000254 -0.000159 17 C -0.025783 -0.009891 0.004510 -0.024578 0.002526 0.000201 18 H 0.006120 0.000254 -0.000159 0.000109 -0.000040 0.000008 19 O -0.001629 0.009456 0.000157 0.000882 -0.000389 -0.000019 20 O 0.000882 -0.000389 -0.000019 -0.001629 0.009456 0.000157 21 C 0.000599 -0.000481 0.000016 0.000599 -0.000481 0.000016 22 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 23 H -0.001137 0.000191 0.000022 -0.001137 0.000191 0.000022 13 14 15 16 17 18 1 C 0.006776 -0.035310 -0.017401 0.001583 -0.033689 0.002429 2 C -0.000012 0.370090 -0.048213 0.003267 0.347096 -0.063390 3 C 0.370090 -0.000012 0.347096 -0.063390 -0.048213 0.003267 4 C -0.035310 0.006776 -0.033689 0.002429 -0.017401 0.001583 5 H -0.000131 -0.005881 0.000008 0.000010 0.002220 0.000333 6 H -0.005881 -0.000131 0.002220 0.000333 0.000008 0.000010 7 C 0.005162 -0.040577 -0.024578 0.000109 -0.025783 0.006120 8 H -0.000134 -0.001201 0.002526 -0.000040 -0.009891 0.000254 9 H -0.000145 -0.002393 0.000201 0.000008 0.004510 -0.000159 10 C -0.040577 0.005162 -0.025783 0.006120 -0.024578 0.000109 11 H -0.001201 -0.000134 -0.009891 0.000254 0.002526 -0.000040 12 H -0.002393 -0.000145 0.004510 -0.000159 0.000201 0.000008 13 H 0.610099 0.000000 -0.036974 -0.004994 0.005517 -0.000168 14 H 0.000000 0.610099 0.005517 -0.000168 -0.036974 -0.004994 15 C -0.036974 0.005517 4.895984 0.375355 0.330849 -0.036486 16 H -0.004994 -0.000168 0.375355 0.614980 -0.036486 -0.006019 17 C 0.005517 -0.036974 0.330849 -0.036486 4.895984 0.375355 18 H -0.000168 -0.004994 -0.036486 -0.006019 0.375355 0.614980 19 O -0.000074 0.000839 -0.032048 0.002698 0.227064 -0.042459 20 O 0.000839 -0.000074 0.227064 -0.042459 -0.032048 0.002698 21 C -0.000360 -0.000360 -0.057778 0.005696 -0.057778 0.005696 22 H -0.000002 -0.000002 0.002835 0.000247 0.002835 0.000247 23 H 0.000073 0.000073 0.002005 -0.000609 0.002005 -0.000609 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 2 C -0.045166 -0.001098 0.001071 -0.000425 0.002679 3 C -0.001098 -0.045166 0.001071 -0.000425 0.002679 4 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 5 H -0.000051 0.000003 0.000001 0.000000 0.000000 6 H 0.000003 -0.000051 0.000001 0.000000 0.000000 7 C -0.001629 0.000882 0.000599 0.000148 -0.001137 8 H 0.009456 -0.000389 -0.000481 0.000119 0.000191 9 H 0.000157 -0.000019 0.000016 -0.000002 0.000022 10 C 0.000882 -0.001629 0.000599 0.000148 -0.001137 11 H -0.000389 0.009456 -0.000481 0.000119 0.000191 12 H -0.000019 0.000157 0.000016 -0.000002 0.000022 13 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 14 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 15 C -0.032048 0.227064 -0.057778 0.002835 0.002005 16 H 0.002698 -0.042459 0.005696 0.000247 -0.000609 17 C 0.227064 -0.032048 -0.057778 0.002835 0.002005 18 H -0.042459 0.002698 0.005696 0.000247 -0.000609 19 O 8.257457 -0.048526 0.264213 -0.033586 -0.053421 20 O -0.048526 8.257457 0.264213 -0.033586 -0.053421 21 C 0.264213 0.264213 4.642016 0.373231 0.352774 22 H -0.033586 -0.033586 0.373231 0.617801 -0.073466 23 H -0.053421 -0.053421 0.352774 -0.073466 0.701838 Mulliken charges: 1 1 C -0.118214 2 C -0.148794 3 C -0.148794 4 C -0.118214 5 H 0.130737 6 H 0.130737 7 C -0.280865 8 H 0.150708 9 H 0.141600 10 C -0.280865 11 H 0.150708 12 H 0.141600 13 H 0.129802 14 H 0.129802 15 C 0.126671 16 H 0.141235 17 C 0.126671 18 H 0.141235 19 O -0.507622 20 O -0.507622 21 C 0.206281 22 H 0.143734 23 H 0.119466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012523 2 C -0.018992 3 C -0.018992 4 C 0.012523 7 C 0.011443 10 C 0.011443 15 C 0.267907 17 C 0.267907 19 O -0.507622 20 O -0.507622 21 C 0.469482 APT charges: 1 1 C -0.029110 2 C 0.045593 3 C 0.045593 4 C -0.029110 5 H 0.006841 6 H 0.006841 7 C 0.072400 8 H -0.023023 9 H -0.039032 10 C 0.072400 11 H -0.023023 12 H -0.039032 13 H -0.046241 14 H -0.046241 15 C 0.439867 16 H -0.066521 17 C 0.439867 18 H -0.066521 19 O -0.690603 20 O -0.690603 21 C 0.841264 22 H -0.075895 23 H -0.105712 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022269 2 C -0.000648 3 C -0.000648 4 C -0.022269 7 C 0.010345 10 C 0.010345 15 C 0.373346 17 C 0.373346 19 O -0.690603 20 O -0.690603 21 C 0.659656 Electronic spatial extent (au): = 1323.8226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3965 Y= 0.0000 Z= 0.1078 Tot= 1.4006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4618 YY= -66.6799 ZZ= -63.5024 XY= 0.0000 XZ= -2.2520 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4195 YY= -1.7985 ZZ= 1.3790 XY= 0.0000 XZ= -2.2520 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0190 YYY= 0.0000 ZZZ= -2.8536 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5998 XZZ= -5.9691 YZZ= 0.0000 YYZ= -2.2183 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6554 YYYY= -446.1347 ZZZZ= -383.2311 XXXY= 0.0000 XXXZ= -18.3592 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7496 ZZZY= 0.0000 XXYY= -234.1565 XXZZ= -209.5998 YYZZ= -135.8013 XXYZ= 0.0000 YYXZ= -4.0973 ZZXY= 0.0000 N-N= 6.768656986811D+02 E-N=-2.518923510605D+03 KE= 4.960157405154D+02 Exact polarizability: 96.225 0.000 87.400 -6.490 0.000 78.986 Approx polarizability: 131.483 0.000 142.571 -10.746 0.000 114.204 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 --- -9.1234 -1.8143 -0.0010 -0.0008 -0.0005 6.7050 Low frequencies --- 109.3926 160.1238 236.6330 Diagonal vibrational polarizability: 12.0693275 3.4704635 9.7642471 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 -- 109.3908 160.1217 236.6324 Red. masses -- 5.2690 2.3091 4.1919 Frc consts -- 0.0371 0.0349 0.1383 IR Inten -- 0.0522 7.8221 4.4643 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 -0.05 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 -0.05 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 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 8 1 -0.13 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 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 11 1 0.13 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 -- 250.3861 349.9587 366.8812 Red. masses -- 1.8138 2.4554 4.5032 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0726 1.3630 0.0503 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 0.39 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 -0.39 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 -0.05 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 397.2824 489.1330 584.4341 Red. masses -- 4.5427 4.1551 4.1202 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4114 1.9227 0.3605 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 -0.02 3 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 0.02 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 0.00 16 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 -0.10 -0.04 0.00 17 6 0.09 0.09 0.04 -0.02 0.00 0.11 0.09 -0.03 0.00 18 1 0.18 0.07 0.06 -0.03 0.03 0.10 0.10 -0.04 0.00 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 -- 621.1066 638.8535 717.0326 Red. masses -- 3.7255 5.9227 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3732 4.0478 37.2658 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 0.30 0.01 0.02 -0.03 0.02 3 6 -0.02 -0.03 0.13 -0.03 -0.30 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 -0.60 6 1 -0.31 0.02 -0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.60 7 6 0.01 0.11 -0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 8 1 0.07 0.04 -0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 9 1 0.07 0.09 -0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 10 6 -0.01 0.11 0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 11 1 -0.07 0.04 0.08 0.04 0.09 0.21 0.05 0.01 0.04 12 1 -0.07 0.09 0.24 0.07 0.07 0.04 0.06 -0.05 -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 -- 743.9808 793.4592 797.3710 Red. masses -- 9.8907 5.1445 3.9112 Frc consts -- 3.2255 1.9083 1.4651 IR Inten -- 0.2183 5.1106 0.0242 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 -0.06 0.16 0.15 0.10 6 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 7 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 8 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 9 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 10 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 11 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 12 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 13 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 0.20 0.20 -0.04 14 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 0.20 -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 0.00 0.16 -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 0.16 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 0.03 20 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 21 6 -0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 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 -0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 0.05 16 17 18 A A A Frequencies -- 832.7669 835.2408 870.3095 Red. masses -- 1.5259 2.6285 2.1868 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4214 4.5328 7.1585 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 0.02 0.05 0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 3 6 0.02 -0.05 0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 4 6 -0.06 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 5 1 -0.07 0.01 0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 6 1 -0.07 -0.01 0.02 -0.14 0.20 0.13 0.07 0.01 0.19 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 -0.01 0.16 0.32 0.11 -0.03 0.05 9 1 -0.23 -0.28 0.22 0.01 0.16 0.23 0.10 0.31 -0.15 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 0.01 0.16 -0.32 0.11 0.03 0.05 12 1 -0.23 0.28 0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 13 1 0.00 -0.05 0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 14 1 0.00 0.05 0.07 -0.03 -0.11 -0.13 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 0.17 0.01 0.28 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 -0.17 0.01 -0.28 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 0.00 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 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 19 20 21 A A A Frequencies -- 952.3919 962.5224 964.1256 Red. masses -- 2.2604 2.4478 1.3994 Frc consts -- 1.2080 1.3361 0.7664 IR Inten -- 14.9985 0.2376 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.08 0.14 -0.04 -0.07 -0.09 0.00 -0.07 2 6 -0.08 -0.04 -0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 3 6 0.08 -0.04 0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 4 6 -0.07 0.02 0.08 0.14 0.04 -0.07 0.09 0.00 0.07 5 1 0.35 0.22 0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 6 1 -0.35 0.22 -0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 7 6 -0.05 0.01 -0.02 0.01 0.08 -0.01 0.04 0.01 0.02 8 1 0.03 0.06 0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 9 1 0.04 0.00 -0.17 -0.09 -0.07 0.04 -0.05 0.02 0.15 10 6 0.05 0.01 0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 11 1 -0.03 0.06 -0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 12 1 -0.04 0.00 0.17 -0.09 0.07 0.04 0.05 0.02 -0.15 13 1 0.25 -0.05 0.02 -0.41 0.12 0.24 -0.10 0.00 0.05 14 1 -0.25 -0.05 -0.02 -0.41 -0.12 0.24 0.10 0.00 -0.05 15 6 0.01 0.00 -0.12 -0.02 0.01 0.01 0.02 0.01 0.02 16 1 0.07 -0.18 -0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 17 6 -0.01 0.00 0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.02 18 1 -0.07 -0.18 0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 19 8 -0.01 0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 20 8 0.01 0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 21 6 0.00 -0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 -0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 23 1 0.00 -0.08 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 987.5747 999.4948 1025.1692 Red. masses -- 2.7305 4.8972 4.5454 Frc consts -- 1.5690 2.8824 2.8146 IR Inten -- 37.0513 16.6155 10.8077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 2 6 0.05 -0.08 -0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 3 6 -0.05 -0.08 0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 4 6 0.06 0.02 -0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 5 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 6 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 7 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 8 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 9 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 10 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 11 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 12 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 13 1 -0.20 -0.08 0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 14 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 15 6 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 16 1 0.27 0.01 -0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 17 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 18 1 -0.27 0.01 0.06 0.33 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 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 23 1 0.00 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 1029.7977 1052.1644 1066.6337 Red. masses -- 2.4744 2.1469 3.1909 Frc consts -- 1.5461 1.4003 2.1389 IR Inten -- 8.0636 1.0845 11.8112 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 0.06 0.20 -0.06 -0.10 -0.18 0.05 0.09 0.17 -0.10 6 1 0.06 -0.20 -0.06 0.10 -0.18 -0.05 -0.09 0.17 0.10 7 6 -0.01 0.18 0.06 -0.02 0.02 0.07 0.12 0.00 0.01 8 1 0.03 0.15 0.10 -0.02 0.11 0.14 -0.07 0.08 -0.30 9 1 0.01 0.36 0.14 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 -0.15 0.10 0.02 0.11 -0.14 0.07 0.08 0.30 12 1 0.01 -0.36 0.14 -0.01 0.12 -0.09 0.12 -0.06 -0.33 13 1 0.04 0.04 0.00 -0.02 0.06 0.54 0.35 -0.01 0.01 14 1 0.04 -0.04 0.00 0.02 0.06 -0.54 -0.35 -0.01 -0.01 15 6 -0.05 -0.10 -0.01 -0.07 -0.05 -0.07 0.16 -0.05 -0.07 16 1 -0.12 -0.41 -0.13 -0.09 -0.17 -0.12 -0.02 -0.05 -0.06 17 6 -0.05 0.10 -0.01 0.07 -0.05 0.07 -0.16 -0.05 0.07 18 1 -0.12 0.41 -0.13 0.09 -0.17 0.12 0.02 -0.05 0.06 19 8 0.02 -0.02 -0.01 0.00 -0.01 -0.02 0.11 -0.05 -0.07 20 8 0.02 0.02 -0.01 0.00 -0.01 0.02 -0.11 -0.05 0.07 21 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 22 1 -0.02 0.00 0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 23 1 0.04 0.00 -0.01 0.00 0.07 0.00 0.00 -0.10 0.00 28 29 30 A A A Frequencies -- 1092.5834 1117.4871 1138.1048 Red. masses -- 2.8444 2.7889 2.1767 Frc consts -- 2.0006 2.0519 1.6611 IR Inten -- 24.3362 12.5816 130.5247 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 0.01 0.02 0.01 -0.01 3 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 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 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 9 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 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 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 12 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 13 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 14 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 15 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 16 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 17 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 18 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 19 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 20 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 22 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 23 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 31 32 33 A A A Frequencies -- 1155.0731 1169.3512 1191.2209 Red. masses -- 1.2963 1.0812 1.9996 Frc consts -- 1.0190 0.8710 1.6718 IR Inten -- 26.3976 8.3738 110.7303 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 -0.22 -0.43 0.14 -0.16 -0.30 0.08 0.05 0.10 -0.04 6 1 -0.22 0.43 0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 7 6 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 8 1 -0.01 0.11 0.08 0.01 0.01 -0.02 0.00 0.04 0.04 9 1 0.00 -0.05 -0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 10 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.01 -0.11 0.08 0.01 -0.01 -0.02 0.00 -0.04 0.04 12 1 0.00 0.05 -0.04 -0.01 -0.34 0.25 -0.01 -0.04 0.04 13 1 0.24 0.02 0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 14 1 0.24 -0.02 0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 15 6 0.02 -0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 16 1 -0.04 -0.23 -0.11 0.07 0.23 0.10 0.07 0.18 0.08 17 6 0.02 0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 0.03 18 1 -0.04 0.23 -0.11 0.07 -0.23 0.10 0.07 -0.18 0.08 19 8 -0.02 0.01 0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 20 8 -0.02 -0.01 0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 22 1 -0.11 0.00 0.26 0.04 0.00 -0.09 -0.36 0.00 0.62 23 1 0.29 0.00 -0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 34 35 36 A A A Frequencies -- 1208.3807 1219.2981 1268.6780 Red. masses -- 1.2855 1.0612 1.1823 Frc consts -- 1.1059 0.9295 1.1212 IR Inten -- 3.3781 0.0096 0.1983 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 0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 0.02 0.01 6 1 0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 0.02 -0.01 7 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 8 1 -0.02 0.40 0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 9 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 0.04 0.39 0.10 10 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 11 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 12 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 -0.04 0.39 -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 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 16 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 0.05 -0.15 -0.03 17 6 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 18 1 0.06 -0.05 0.02 0.02 -0.07 0.03 -0.05 -0.15 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 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 -0.03 0.00 23 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1289.1721 1303.4507 1326.1188 Red. masses -- 1.4869 1.6397 1.2621 Frc consts -- 1.4560 1.6413 1.3077 IR Inten -- 3.0125 0.5975 0.2786 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 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 6 1 -0.08 0.14 0.07 -0.04 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 0.23 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 0.23 -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 0.53 0.33 -0.02 -0.14 14 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 15 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 16 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -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 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -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 -- 1338.1995 1348.1820 1372.8708 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0029 0.3680 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 0.09 0.05 -0.01 3 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 0.09 -0.05 -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 0.07 0.15 -0.04 -0.03 -0.03 0.03 6 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 -0.03 0.03 0.03 7 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 -0.05 -0.02 8 1 0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 0.19 0.20 9 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 0.08 0.06 10 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 0.05 -0.02 11 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 -0.19 0.20 12 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 -0.08 0.06 13 1 0.34 0.00 0.04 0.14 0.00 0.35 -0.47 -0.04 0.00 14 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 -0.47 0.04 0.00 15 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 0.12 0.00 16 1 -0.13 0.43 0.17 0.07 0.14 0.06 0.06 -0.34 -0.19 17 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 -0.12 0.00 18 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 0.06 0.34 -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 -0.13 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 -- 1379.6375 1394.4711 1397.2999 Red. masses -- 1.2491 1.4868 1.3180 Frc consts -- 1.4008 1.7034 1.5161 IR Inten -- 8.2689 0.2834 1.3814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 2 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 3 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 4 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 5 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 6 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 7 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 8 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 9 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 10 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 11 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 12 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 13 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 14 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 15 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 16 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 17 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 18 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -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 -0.03 0.00 0.20 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 -- 1410.5387 1458.0672 1523.1343 Red. masses -- 1.4968 1.2766 1.0745 Frc consts -- 1.7547 1.5990 1.4687 IR Inten -- 0.5751 9.2597 1.1238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 3 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 4 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.20 0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 6 1 -0.20 0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 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 -0.01 0.16 0.11 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 0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 13 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 14 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 15 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 16 1 0.35 0.20 0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 17 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 18 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 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 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1540.9162 1590.5742 1688.6079 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4823 4.9207 1.0685 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 -0.04 0.01 -0.06 9 1 -0.32 -0.24 0.27 -0.05 -0.03 0.05 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 -0.04 -0.01 -0.06 12 1 -0.32 0.24 0.27 -0.05 0.03 0.05 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 0.00 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 0.00 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 -- 2982.4310 3066.3892 3068.4083 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6074 5.8762 6.0792 IR Inten -- 101.7848 16.4944 89.9769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 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 -0.03 0.04 0.00 0.00 0.00 8 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.40 0.17 -0.26 -0.02 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 11 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.40 0.17 0.26 -0.02 -0.01 -0.01 13 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 14 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 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 -0.07 0.00 -0.04 0.10 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 0.07 0.00 0.04 0.10 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 0.00 0.00 0.00 0.08 0.00 0.04 22 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 23 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 55 56 57 A A A Frequencies -- 3073.5486 3076.0687 3087.1387 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0514 5.9232 6.1030 IR Inten -- 1.7444 33.7603 74.9047 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 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 8 1 0.06 0.02 -0.03 0.40 0.16 -0.19 -0.07 -0.03 0.04 9 1 -0.06 0.02 -0.04 -0.38 0.16 -0.24 0.09 -0.04 0.06 10 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 11 1 -0.06 0.02 0.03 0.40 -0.16 -0.19 -0.07 0.03 0.04 12 1 0.06 0.02 0.04 -0.38 -0.16 -0.24 0.09 0.04 0.06 13 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 14 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -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 -0.26 0.64 0.00 -0.02 0.04 -0.01 -0.24 0.57 17 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 18 1 0.01 -0.26 -0.64 0.00 0.02 0.04 -0.01 0.24 0.57 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 0.05 0.00 0.01 0.14 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3095.8796 3099.6091 3100.4001 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2644 6.1601 IR Inten -- 81.2411 0.1998 5.5397 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 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 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 0.00 0.00 0.00 -0.03 0.03 0.02 6 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 7 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 8 1 0.08 0.03 -0.04 0.43 0.18 -0.22 -0.11 -0.04 0.05 9 1 -0.05 0.02 -0.03 0.37 -0.17 0.26 0.09 -0.04 0.06 10 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 11 1 -0.08 0.03 0.04 -0.43 0.18 0.22 -0.11 0.04 0.05 12 1 0.05 0.02 0.03 -0.37 -0.17 -0.26 0.09 0.04 0.06 13 1 0.02 0.68 -0.01 0.00 -0.03 0.00 0.02 0.61 -0.01 14 1 -0.02 0.68 0.01 0.00 -0.03 0.00 0.02 -0.61 -0.01 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 16 1 0.00 0.05 -0.13 0.00 0.00 0.01 0.00 0.12 -0.29 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 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 0.00 0.00 0.00 -0.06 0.00 -0.01 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 -- 3119.0189 3183.2179 3205.5086 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3382 6.4814 6.6695 IR Inten -- 41.4612 8.3748 31.6040 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 0.40 -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 -0.17 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 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 14 1 0.00 0.00 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 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 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 -- 897.230161528.153721667.65751 X 0.99994 0.00000 -0.01114 Y 0.00000 1.00000 0.00000 Z 0.01114 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) 0.09653 0.05668 0.05194 Rotational constants (GHZ): 2.01146 1.18099 1.08220 Zero-point vibrational energy 525838.0 (Joules/Mol) 125.67830 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.39 230.38 340.46 360.25 503.51 (Kelvin) 527.86 571.60 703.75 840.87 893.63 919.17 1031.65 1070.42 1141.61 1147.24 1198.16 1201.72 1252.18 1370.28 1384.85 1387.16 1420.90 1438.05 1474.99 1481.65 1513.83 1534.65 1571.98 1607.81 1637.48 1661.89 1682.43 1713.90 1738.59 1754.30 1825.34 1854.83 1875.37 1907.99 1925.37 1939.73 1975.25 1984.99 2006.33 2010.40 2029.45 2097.83 2191.45 2217.03 2288.48 2429.53 4291.05 4411.84 4414.75 4422.15 4425.77 4441.70 4454.27 4459.64 4460.78 4487.57 4579.93 4612.01 Zero-point correction= 0.200281 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167562 Sum of electronic and zero-point Energies= -500.384599 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417318 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.795 17.596 Vibration 1 0.606 1.942 3.280 Vibration 2 0.622 1.891 2.548 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.844869D-77 -77.073211 -177.467626 Total V=0 0.112077D+16 15.049516 34.652790 Vib (Bot) 0.211726D-90 -90.674225 -208.785119 Vib (Bot) 1 0.187254D+01 0.272430 0.627294 Vib (Bot) 2 0.126253D+01 0.101241 0.233115 Vib (Bot) 3 0.829895D+00 -0.080977 -0.186456 Vib (Bot) 4 0.779340D+00 -0.108273 -0.249307 Vib (Bot) 5 0.527218D+00 -0.278010 -0.640141 Vib (Bot) 6 0.497288D+00 -0.303392 -0.698586 Vib (Bot) 7 0.449530D+00 -0.347242 -0.799553 Vib (Bot) 8 0.339236D+00 -0.469498 -1.081060 Vib (Bot) 9 0.259576D+00 -0.585736 -1.348707 Vib (V=0) 0.280867D+02 1.448501 3.335297 Vib (V=0) 1 0.243814D+01 0.387059 0.891236 Vib (V=0) 2 0.185793D+01 0.269029 0.619463 Vib (V=0) 3 0.146888D+01 0.166986 0.384499 Vib (V=0) 4 0.142594D+01 0.154102 0.354834 Vib (V=0) 5 0.122661D+01 0.088706 0.204252 Vib (V=0) 6 0.120519D+01 0.081056 0.186639 Vib (V=0) 7 0.117237D+01 0.069063 0.159024 Vib (V=0) 8 0.110422D+01 0.043055 0.099139 Vib (V=0) 9 0.106336D+01 0.026682 0.061438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541297D+06 5.733435 13.201723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069940 0.000047931 0.000038658 2 6 -0.000072211 -0.000032340 -0.000026837 3 6 -0.000072253 0.000032345 -0.000026826 4 6 0.000069993 -0.000047939 0.000038587 5 1 0.000000482 0.000008249 -0.000004506 6 1 0.000000468 -0.000008246 -0.000004482 7 6 -0.000002108 -0.000058740 0.000022240 8 1 -0.000042772 0.000008356 -0.000010305 9 1 0.000010090 0.000010490 0.000020243 10 6 -0.000002100 0.000058744 0.000022239 11 1 -0.000042764 -0.000008361 -0.000010303 12 1 0.000010093 -0.000010488 0.000020247 13 1 0.000000351 0.000013000 0.000003742 14 1 0.000000346 -0.000013000 0.000003742 15 6 0.000057824 -0.000088243 -0.000022222 16 1 0.000019024 0.000014976 0.000026114 17 6 0.000057804 0.000088246 -0.000022216 18 1 0.000019025 -0.000014981 0.000026114 19 8 -0.000079649 0.000087282 -0.000076179 20 8 -0.000079654 -0.000087288 -0.000076193 21 6 0.000227634 0.000000009 0.000200710 22 1 -0.000091555 -0.000000004 -0.000027986 23 1 -0.000058009 0.000000002 -0.000114582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227634 RMS 0.000057498 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108366 RMS 0.000024518 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 --- 0.00336 0.00349 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04109 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05682 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08876 0.09558 0.09872 0.10192 Eigenvalues --- 0.10741 0.11117 0.11252 0.11537 0.12616 Eigenvalues --- 0.17422 0.18023 0.19607 0.19862 0.22190 Eigenvalues --- 0.23012 0.23851 0.24770 0.25538 0.26824 Eigenvalues --- 0.27083 0.29636 0.30006 0.31820 0.32074 Eigenvalues --- 0.33358 0.33480 0.33691 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35087 0.35946 Eigenvalues --- 0.36041 0.39403 0.53351 Angle between quadratic step and forces= 67.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036944 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R7 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R8 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R15 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R16 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R17 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R18 2.93785 0.00007 0.00000 0.00037 0.00037 2.93822 R19 2.69875 -0.00005 0.00000 -0.00021 -0.00021 2.69854 R20 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R21 2.69875 -0.00005 0.00000 -0.00021 -0.00021 2.69854 R22 2.66897 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66897 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.07297 -0.00008 0.00000 -0.00035 -0.00035 2.07262 R25 2.08388 -0.00011 0.00000 -0.00043 -0.00043 2.08345 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A4 1.88607 -0.00002 0.00000 -0.00001 -0.00001 1.88607 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.85619 0.00000 0.00000 -0.00008 -0.00008 1.85611 A7 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A8 1.89971 0.00004 0.00000 0.00024 0.00024 1.89995 A9 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A10 1.88607 -0.00002 0.00000 -0.00001 -0.00001 1.88607 A11 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A12 1.85619 0.00000 0.00000 -0.00008 -0.00008 1.85611 A13 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A14 1.89971 0.00004 0.00000 0.00024 0.00024 1.89995 A15 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A18 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A19 1.90259 -0.00001 0.00000 -0.00009 -0.00009 1.90250 A20 1.90203 0.00001 0.00000 0.00005 0.00005 1.90208 A21 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A22 1.86675 -0.00001 0.00000 -0.00028 -0.00028 1.86646 A23 1.94435 0.00002 0.00000 0.00021 0.00021 1.94456 A24 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A25 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A26 1.90259 -0.00001 0.00000 -0.00009 -0.00009 1.90250 A27 1.90203 0.00001 0.00000 0.00005 0.00005 1.90208 A28 1.94435 0.00002 0.00000 0.00021 0.00021 1.94456 A29 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A30 1.86675 -0.00001 0.00000 -0.00028 -0.00028 1.86646 A31 1.91030 0.00001 0.00000 0.00000 0.00000 1.91030 A32 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A33 1.98794 0.00001 0.00000 0.00031 0.00031 1.98825 A34 1.95309 0.00000 0.00000 -0.00006 -0.00006 1.95302 A35 1.86945 -0.00002 0.00000 -0.00013 -0.00013 1.86932 A36 1.83112 0.00002 0.00000 0.00001 0.00001 1.83113 A37 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A38 1.91030 0.00001 0.00000 0.00000 0.00000 1.91030 A39 1.98794 0.00001 0.00000 0.00031 0.00031 1.98825 A40 1.95309 0.00000 0.00000 -0.00006 -0.00006 1.95302 A41 1.83112 0.00002 0.00000 0.00001 0.00001 1.83113 A42 1.86945 -0.00002 0.00000 -0.00013 -0.00013 1.86932 A43 1.90421 -0.00002 0.00000 -0.00020 -0.00020 1.90401 A44 1.90421 -0.00002 0.00000 -0.00020 -0.00020 1.90401 A45 1.89047 0.00000 0.00000 -0.00020 -0.00020 1.89027 A46 1.90356 -0.00001 0.00000 -0.00015 -0.00015 1.90341 A47 1.92856 -0.00002 0.00000 -0.00018 -0.00018 1.92838 A48 1.90356 -0.00001 0.00000 -0.00015 -0.00015 1.90341 A49 1.92856 -0.00002 0.00000 -0.00018 -0.00018 1.92838 A50 1.90874 0.00006 0.00000 0.00085 0.00085 1.90958 D1 -1.00825 -0.00001 0.00000 -0.00001 -0.00001 -1.00827 D2 3.13292 0.00000 0.00000 0.00012 0.00012 3.13305 D3 1.02906 0.00002 0.00000 0.00022 0.00022 1.02928 D4 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D5 -0.02376 0.00000 0.00000 0.00028 0.00028 -0.02348 D6 -2.12763 0.00002 0.00000 0.00038 0.00038 -2.12724 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12613 0.00000 0.00000 0.00016 0.00016 3.12629 D9 -3.12613 0.00000 0.00000 -0.00016 -0.00016 -3.12629 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08733 0.00001 0.00000 0.00021 0.00021 3.08754 D12 -1.16422 0.00000 0.00000 -0.00015 -0.00015 -1.16438 D13 0.95635 0.00000 0.00000 0.00001 0.00001 0.95636 D14 -1.03273 0.00000 0.00000 0.00017 0.00017 -1.03256 D15 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D16 3.11947 -0.00001 0.00000 -0.00003 -0.00003 3.11944 D17 1.07843 0.00001 0.00000 0.00018 0.00018 1.07862 D18 3.11006 -0.00001 0.00000 -0.00018 -0.00018 3.10988 D19 -1.05255 -0.00001 0.00000 -0.00002 -0.00002 -1.05257 D20 -0.97522 0.00000 0.00000 -0.00013 -0.00013 -0.97534 D21 1.17197 -0.00001 0.00000 -0.00029 -0.00029 1.17167 D22 -3.01933 -0.00002 0.00000 -0.00025 -0.00025 -3.01958 D23 1.05296 -0.00001 0.00000 -0.00006 -0.00006 1.05290 D24 -3.08305 -0.00001 0.00000 -0.00022 -0.00022 -3.08327 D25 -0.99116 -0.00002 0.00000 -0.00018 -0.00018 -0.99134 D26 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D27 -0.96321 0.00000 0.00000 -0.00025 -0.00025 -0.96346 D28 1.12868 -0.00001 0.00000 -0.00021 -0.00021 1.12847 D29 1.00825 0.00001 0.00000 0.00001 0.00001 1.00827 D30 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D31 -3.13292 0.00000 0.00000 -0.00012 -0.00012 -3.13305 D32 0.02376 0.00000 0.00000 -0.00028 -0.00028 0.02348 D33 -1.02906 -0.00002 0.00000 -0.00022 -0.00022 -1.02928 D34 2.12763 -0.00002 0.00000 -0.00038 -0.00038 2.12724 D35 -0.95635 0.00000 0.00000 -0.00001 -0.00001 -0.95636 D36 -3.08733 -0.00001 0.00000 -0.00021 -0.00021 -3.08754 D37 1.16422 0.00000 0.00000 0.00015 0.00015 1.16438 D38 -3.11947 0.00001 0.00000 0.00003 0.00003 -3.11944 D39 1.03273 0.00000 0.00000 -0.00016 -0.00016 1.03256 D40 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D41 1.05255 0.00001 0.00000 0.00002 0.00002 1.05257 D42 -1.07843 -0.00001 0.00000 -0.00018 -0.00018 -1.07862 D43 -3.11006 0.00001 0.00000 0.00018 0.00018 -3.10988 D44 -1.17197 0.00001 0.00000 0.00029 0.00029 -1.17167 D45 0.97522 0.00000 0.00000 0.00013 0.00013 0.97534 D46 3.01933 0.00002 0.00000 0.00025 0.00025 3.01958 D47 3.08305 0.00001 0.00000 0.00022 0.00022 3.08327 D48 -1.05296 0.00001 0.00000 0.00006 0.00006 -1.05290 D49 0.99116 0.00002 0.00000 0.00018 0.00018 0.99134 D50 0.96321 0.00000 0.00000 0.00025 0.00025 0.96346 D51 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D52 -1.12868 0.00001 0.00000 0.00021 0.00021 -1.12847 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10578 0.00000 0.00000 0.00002 0.00002 2.10580 D55 -2.09986 -0.00001 0.00000 -0.00013 -0.00013 -2.09998 D56 -2.10578 0.00000 0.00000 -0.00002 -0.00002 -2.10580 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07755 -0.00001 0.00000 -0.00015 -0.00015 2.07740 D59 2.09986 0.00001 0.00000 0.00013 0.00013 2.09998 D60 -2.07755 0.00001 0.00000 0.00015 0.00015 -2.07740 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12163 0.00000 0.00000 0.00014 0.00014 -2.12149 D64 2.14041 0.00001 0.00000 0.00031 0.00031 2.14072 D65 2.12163 0.00000 0.00000 -0.00014 -0.00014 2.12149 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02115 0.00001 0.00000 0.00017 0.00017 -2.02097 D68 -2.14041 -0.00001 0.00000 -0.00031 -0.00031 -2.14072 D69 2.02115 -0.00001 0.00000 -0.00017 -0.00017 2.02097 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89004 0.00001 0.00000 0.00086 0.00086 -1.88918 D72 2.27835 0.00000 0.00000 0.00076 0.00076 2.27911 D73 0.20012 0.00000 0.00000 0.00088 0.00088 0.20100 D74 1.89004 -0.00001 0.00000 -0.00086 -0.00086 1.88918 D75 -0.20012 0.00000 0.00000 -0.00088 -0.00088 -0.20100 D76 -2.27835 0.00000 0.00000 -0.00076 -0.00076 -2.27911 D77 0.33424 -0.00001 0.00000 0.00146 0.00146 0.33570 D78 2.40395 -0.00002 0.00000 0.00108 0.00108 2.40504 D79 -1.78055 0.00003 0.00000 0.00192 0.00192 -1.77863 D80 -0.33424 0.00001 0.00000 -0.00146 -0.00146 -0.33570 D81 -2.40395 0.00002 0.00000 -0.00108 -0.00108 -2.40504 D82 1.78055 -0.00003 0.00000 -0.00192 -0.00192 1.77863 Item Value Threshold Converged? 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22763,0.,-0.00020071,0.00009156,0.,0.00002799,0.00005801,0.,0.00011458 |||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 13 minutes 23.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 17:27:30 2017.