Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10044836/Gau-544.inp" -scrdir="/home/scan-user-1/run/10044836/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 545. 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: ES64L-G09RevD.01 24-Apr-2013 13-Mar-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1497206.cx1/rwf ------------------------------------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.41769 -0.77869 -0.85075 C 0.79289 -1.30237 -0.02952 C 0.79309 1.30238 -0.0296 C -0.41769 0.77888 -0.85061 H -0.45559 -1.23078 -1.86032 H -0.45582 1.23111 -1.86009 C 2.02142 -0.67112 -0.6588 H 2.80194 -1.30849 -1.04217 C 2.02128 0.67093 -0.65927 H 2.80144 1.30819 -1.04359 H 0.81872 2.40919 -0.04075 H 0.81832 -2.4092 -0.04061 C 0.69364 0.77209 1.42429 H 1.5402 1.15927 2.01702 H -0.22514 1.16683 1.894 C 0.69351 -0.77208 1.4243 H 1.54021 -1.15933 2.01683 H -0.22518 -1.16671 1.89427 O -1.6754 -1.15774 -0.25165 O -1.67527 1.15782 -0.2511 C -2.29466 -0.00009 0.33644 H -2.11889 -0.00038 1.42135 H -3.34968 0.00001 0.02708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5538 estimate D2E/DX2 ! ! R2 R(1,4) 1.5576 estimate D2E/DX2 ! ! R3 R(1,5) 1.1068 estimate D2E/DX2 ! ! R4 R(1,19) 1.4438 estimate D2E/DX2 ! ! R5 R(2,7) 1.5178 estimate D2E/DX2 ! ! R6 R(2,12) 1.1072 estimate D2E/DX2 ! ! R7 R(2,16) 1.5507 estimate D2E/DX2 ! ! R8 R(3,4) 1.5537 estimate D2E/DX2 ! ! R9 R(3,9) 1.5178 estimate D2E/DX2 ! ! R10 R(3,11) 1.1072 estimate D2E/DX2 ! ! R11 R(3,13) 1.5508 estimate D2E/DX2 ! ! R12 R(4,6) 1.1068 estimate D2E/DX2 ! ! R13 R(4,20) 1.4438 estimate D2E/DX2 ! ! R14 R(7,8) 1.0782 estimate D2E/DX2 ! ! R15 R(7,9) 1.3421 estimate D2E/DX2 ! ! R16 R(9,10) 1.0782 estimate D2E/DX2 ! ! R17 R(13,14) 1.1036 estimate D2E/DX2 ! ! R18 R(13,15) 1.1048 estimate D2E/DX2 ! ! R19 R(13,16) 1.5442 estimate D2E/DX2 ! ! R20 R(16,17) 1.1036 estimate D2E/DX2 ! ! R21 R(16,18) 1.1048 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) 1.0991 estimate D2E/DX2 ! ! R25 R(21,23) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.6939 estimate D2E/DX2 ! ! A2 A(2,1,5) 111.7843 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.7717 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.1138 estimate D2E/DX2 ! ! A5 A(4,1,19) 105.2189 estimate D2E/DX2 ! ! A6 A(5,1,19) 103.9708 estimate D2E/DX2 ! ! A7 A(1,2,7) 105.7427 estimate D2E/DX2 ! ! A8 A(1,2,12) 110.4593 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.2892 estimate D2E/DX2 ! ! A10 A(7,2,12) 113.1427 estimate D2E/DX2 ! ! A11 A(7,2,16) 107.358 estimate D2E/DX2 ! ! A12 A(12,2,16) 110.6541 estimate D2E/DX2 ! ! A13 A(4,3,9) 105.7355 estimate D2E/DX2 ! ! A14 A(4,3,11) 110.4591 estimate D2E/DX2 ! ! A15 A(4,3,13) 109.2812 estimate D2E/DX2 ! ! A16 A(9,3,11) 113.1408 estimate D2E/DX2 ! ! A17 A(9,3,13) 107.3721 estimate D2E/DX2 ! ! A18 A(11,3,13) 110.6568 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.6929 estimate D2E/DX2 ! ! A20 A(1,4,6) 114.1106 estimate D2E/DX2 ! ! A21 A(1,4,20) 105.2187 estimate D2E/DX2 ! ! A22 A(3,4,6) 111.7852 estimate D2E/DX2 ! ! A23 A(3,4,20) 111.7725 estimate D2E/DX2 ! ! A24 A(6,4,20) 103.9736 estimate D2E/DX2 ! ! A25 A(2,7,8) 119.1775 estimate D2E/DX2 ! ! A26 A(2,7,9) 114.5798 estimate D2E/DX2 ! ! A27 A(8,7,9) 126.2362 estimate D2E/DX2 ! ! A28 A(3,9,7) 114.5805 estimate D2E/DX2 ! ! A29 A(3,9,10) 119.1777 estimate D2E/DX2 ! ! A30 A(7,9,10) 126.2353 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.5344 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2536 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9964 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5135 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.542 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.9297 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9964 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.524 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.2658 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.5383 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.9318 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.5131 estimate D2E/DX2 ! ! A43 A(1,19,21) 109.4724 estimate D2E/DX2 ! ! A44 A(4,20,21) 109.4724 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1823 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5409 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3445 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.5429 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3475 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5451 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -55.9576 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -178.7092 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.3236 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 71.6575 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -51.0941 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -173.0613 estimate D2E/DX2 ! ! D7 D(19,1,2,7) -172.2651 estimate D2E/DX2 ! ! D8 D(19,1,2,12) 64.9833 estimate D2E/DX2 ! ! D9 D(19,1,2,16) -56.9839 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0153 estimate D2E/DX2 ! ! D11 D(2,1,4,6) 126.3172 estimate D2E/DX2 ! ! D12 D(2,1,4,20) -120.3594 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -126.2888 estimate D2E/DX2 ! ! D14 D(5,1,4,6) 0.0131 estimate D2E/DX2 ! ! D15 D(5,1,4,20) 113.3365 estimate D2E/DX2 ! ! D16 D(19,1,4,3) 120.3894 estimate D2E/DX2 ! ! D17 D(19,1,4,6) -113.3087 estimate D2E/DX2 ! ! D18 D(19,1,4,20) 0.0148 estimate D2E/DX2 ! ! D19 D(2,1,19,21) 107.7484 estimate D2E/DX2 ! ! D20 D(4,1,19,21) -11.246 estimate D2E/DX2 ! ! D21 D(5,1,19,21) -131.5101 estimate D2E/DX2 ! ! D22 D(1,2,7,8) -121.8197 estimate D2E/DX2 ! ! D23 D(1,2,7,9) 59.0483 estimate D2E/DX2 ! ! D24 D(12,2,7,8) -0.7934 estimate D2E/DX2 ! ! D25 D(12,2,7,9) -179.9254 estimate D2E/DX2 ! ! D26 D(16,2,7,8) 121.5842 estimate D2E/DX2 ! ! D27 D(16,2,7,9) -57.5478 estimate D2E/DX2 ! ! D28 D(1,2,16,13) -59.5165 estimate D2E/DX2 ! ! D29 D(1,2,16,17) 178.805 estimate D2E/DX2 ! ! D30 D(1,2,16,18) 62.4837 estimate D2E/DX2 ! ! D31 D(7,2,16,13) 54.7239 estimate D2E/DX2 ! ! D32 D(7,2,16,17) -66.9546 estimate D2E/DX2 ! ! D33 D(7,2,16,18) 176.7241 estimate D2E/DX2 ! ! D34 D(12,2,16,13) 178.6336 estimate D2E/DX2 ! ! D35 D(12,2,16,17) 56.9551 estimate D2E/DX2 ! ! D36 D(12,2,16,18) -59.3662 estimate D2E/DX2 ! ! D37 D(9,3,4,1) 55.9462 estimate D2E/DX2 ! ! D38 D(9,3,4,6) -71.6646 estimate D2E/DX2 ! ! D39 D(9,3,4,20) 172.2534 estimate D2E/DX2 ! ! D40 D(11,3,4,1) 178.6908 estimate D2E/DX2 ! ! D41 D(11,3,4,6) 51.0801 estimate D2E/DX2 ! ! D42 D(11,3,4,20) -65.0019 estimate D2E/DX2 ! ! D43 D(13,3,4,1) -59.3439 estimate D2E/DX2 ! ! D44 D(13,3,4,6) 173.0454 estimate D2E/DX2 ! ! D45 D(13,3,4,20) 56.9634 estimate D2E/DX2 ! ! D46 D(4,3,9,7) -59.1019 estimate D2E/DX2 ! ! D47 D(4,3,9,10) 121.7683 estimate D2E/DX2 ! ! D48 D(11,3,9,7) 179.878 estimate D2E/DX2 ! ! D49 D(11,3,9,10) 0.7481 estimate D2E/DX2 ! ! D50 D(13,3,9,7) 57.4882 estimate D2E/DX2 ! ! D51 D(13,3,9,10) -121.6416 estimate D2E/DX2 ! ! D52 D(4,3,13,14) -178.7891 estimate D2E/DX2 ! ! D53 D(4,3,13,15) -62.4685 estimate D2E/DX2 ! ! D54 D(4,3,13,16) 59.5211 estimate D2E/DX2 ! ! D55 D(9,3,13,14) 66.9755 estimate D2E/DX2 ! ! D56 D(9,3,13,15) -176.7039 estimate D2E/DX2 ! ! D57 D(9,3,13,16) -54.7143 estimate D2E/DX2 ! ! D58 D(11,3,13,14) -56.9429 estimate D2E/DX2 ! ! D59 D(11,3,13,15) 59.3777 estimate D2E/DX2 ! ! D60 D(11,3,13,16) -178.6327 estimate D2E/DX2 ! ! D61 D(1,4,20,21) 11.2212 estimate D2E/DX2 ! ! D62 D(3,4,20,21) -107.7724 estimate D2E/DX2 ! ! D63 D(6,4,20,21) 131.4829 estimate D2E/DX2 ! ! D64 D(2,7,9,3) 0.0393 estimate D2E/DX2 ! ! D65 D(2,7,9,10) 179.0974 estimate D2E/DX2 ! ! D66 D(8,7,9,3) -179.0211 estimate D2E/DX2 ! ! D67 D(8,7,9,10) 0.037 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0004 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 121.0724 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -121.005 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -121.0871 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.015 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.9075 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.9891 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.9389 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.0163 estimate D2E/DX2 ! ! D77 D(1,19,21,20) 18.4689 estimate D2E/DX2 ! ! D78 D(1,19,21,22) -100.3005 estimate D2E/DX2 ! ! D79 D(1,19,21,23) 133.5268 estimate D2E/DX2 ! ! D80 D(4,20,21,19) -18.4586 estimate D2E/DX2 ! ! D81 D(4,20,21,22) 100.3095 estimate D2E/DX2 ! ! D82 D(4,20,21,23) -133.5144 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417687 -0.778686 -0.850753 2 6 0 0.792889 -1.302374 -0.029516 3 6 0 0.793094 1.302381 -0.029599 4 6 0 -0.417688 0.778882 -0.850605 5 1 0 -0.455588 -1.230784 -1.860324 6 1 0 -0.455820 1.231107 -1.860087 7 6 0 2.021415 -0.671118 -0.658798 8 1 0 2.801943 -1.308493 -1.042168 9 6 0 2.021279 0.670934 -0.659265 10 1 0 2.801440 1.308187 -1.043587 11 1 0 0.818723 2.409188 -0.040750 12 1 0 0.818321 -2.409195 -0.040606 13 6 0 0.693638 0.772092 1.424289 14 1 0 1.540200 1.159267 2.017015 15 1 0 -0.225143 1.166830 1.894003 16 6 0 0.693514 -0.772084 1.424295 17 1 0 1.540208 -1.159333 2.016830 18 1 0 -0.225179 -1.166708 1.894265 19 8 0 -1.675400 -1.157741 -0.251650 20 8 0 -1.675265 1.157824 -0.251096 21 6 0 -2.294657 -0.000086 0.336442 22 1 0 -2.118889 -0.000384 1.421354 23 1 0 -3.349675 0.000010 0.027083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553761 0.000000 3 C 2.543840 2.604755 0.000000 4 C 1.557568 2.543877 1.553736 0.000000 5 H 1.106826 2.217133 3.365663 2.249384 0.000000 6 H 2.249328 3.365827 2.217105 1.106804 2.461891 7 C 2.449007 1.517813 2.408186 2.844031 2.809348 8 H 3.268540 2.249844 3.446365 3.841856 3.359602 9 C 2.843698 2.408209 1.517776 2.448841 3.345735 10 H 3.841224 3.446396 2.249813 3.268056 4.209711 11 H 3.513880 3.711669 1.107160 2.200562 4.264284 12 H 2.200594 1.107169 3.711678 3.513923 2.514532 13 C 2.969137 2.535115 1.550770 2.531844 4.015086 14 H 3.976566 3.287315 2.183410 3.493031 4.972853 15 H 3.369835 3.291395 2.180694 2.778570 4.460564 16 C 2.531927 1.550693 2.535178 2.969080 3.509924 17 H 3.493033 2.183227 3.287261 3.976458 4.361265 18 H 2.778983 2.180780 3.291585 3.369969 3.762198 19 O 1.443762 2.482481 3.492130 2.385602 2.020175 20 O 2.385616 3.491913 2.482489 1.443783 3.127727 21 C 2.353437 3.370878 3.371144 2.353483 3.118104 22 H 2.943181 3.504091 3.504584 2.943321 3.879416 23 H 3.158088 4.342838 4.343031 3.158089 3.667819 6 7 8 9 10 6 H 0.000000 7 C 3.346378 0.000000 8 H 4.210888 1.078167 0.000000 9 C 2.809232 1.342052 2.161986 0.000000 10 H 3.358922 2.161978 2.616680 1.078168 0.000000 11 H 2.514423 3.364036 4.330953 2.202323 2.479728 12 H 4.264475 2.202387 2.479804 3.364081 4.331012 13 C 3.509854 2.860961 3.854503 2.472663 3.289474 14 H 4.361327 3.277477 4.128006 2.762676 3.313637 15 H 3.761720 3.865471 4.889946 3.436787 4.220145 16 C 4.015085 2.472406 3.288867 2.861203 3.855038 17 H 4.972808 2.762046 3.312355 3.277620 4.128621 18 H 4.460703 3.436703 4.219740 3.865749 4.890450 19 O 3.127465 3.750868 4.549093 4.144350 5.172046 20 O 2.020215 4.144477 5.172418 3.750747 4.548795 21 C 3.117996 4.479873 5.439469 4.479844 5.439326 22 H 3.879462 4.681777 5.656384 4.681948 5.656671 23 H 3.667616 5.456139 6.379489 5.456039 6.379175 11 12 13 14 15 11 H 0.000000 12 H 4.818383 0.000000 13 C 2.200470 3.504576 0.000000 14 H 2.513410 4.181965 1.103583 0.000000 15 H 2.525149 4.197557 1.104811 1.769640 0.000000 16 C 3.504643 2.200374 1.544176 2.190505 2.196348 17 H 4.181928 2.513229 2.190477 2.318600 2.922770 18 H 4.197743 2.525152 2.196371 2.922634 2.333538 19 O 4.357535 2.798092 3.485021 4.566777 3.480043 20 O 2.798238 4.357281 2.927013 3.934914 2.589283 21 C 3.954745 3.954315 3.272549 4.344485 2.840876 22 H 4.071038 4.070246 2.916682 3.884396 2.274216 23 H 4.815006 4.814669 4.347031 5.405052 3.822245 16 17 18 19 20 16 C 0.000000 17 H 1.103608 0.000000 18 H 1.104806 1.769652 0.000000 19 O 2.927333 3.935243 2.590014 0.000000 20 O 3.484622 4.566396 3.479766 2.315565 0.000000 21 C 3.272395 4.344393 2.840873 1.438574 1.438611 22 H 2.916357 3.884166 2.273784 2.082090 2.082147 23 H 4.346919 5.405009 3.822313 2.054574 2.054645 21 22 23 21 C 0.000000 22 H 1.099058 0.000000 23 H 1.099439 1.859792 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417687 -0.778686 -0.850753 2 6 0 0.792889 -1.302374 -0.029516 3 6 0 0.793094 1.302381 -0.029599 4 6 0 -0.417688 0.778882 -0.850605 5 1 0 -0.455588 -1.230784 -1.860324 6 1 0 -0.455820 1.231107 -1.860087 7 6 0 2.021415 -0.671118 -0.658798 8 1 0 2.801943 -1.308493 -1.042168 9 6 0 2.021279 0.670934 -0.659265 10 1 0 2.801440 1.308187 -1.043587 11 1 0 0.818723 2.409188 -0.040750 12 1 0 0.818321 -2.409195 -0.040606 13 6 0 0.693638 0.772092 1.424289 14 1 0 1.540200 1.159267 2.017015 15 1 0 -0.225143 1.166830 1.894003 16 6 0 0.693514 -0.772084 1.424295 17 1 0 1.540208 -1.159333 2.016830 18 1 0 -0.225179 -1.166708 1.894265 19 8 0 -1.675400 -1.157741 -0.251650 20 8 0 -1.675265 1.157824 -0.251096 21 6 0 -2.294657 -0.000086 0.336442 22 1 0 -2.118889 -0.000384 1.421354 23 1 0 -3.349675 0.000010 0.027083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948418 1.1848623 1.0821389 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 675.1313025643 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= 7.04D-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) = -500.580171902 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 -- -19.14763 -19.14763 -10.27742 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06640 -0.98006 -0.86153 -0.74916 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63809 -0.61419 -0.59072 Alpha occ. eigenvalues -- -0.58675 -0.52512 -0.50803 -0.49503 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43074 -0.42884 -0.40657 -0.40355 Alpha occ. eigenvalues -- -0.39714 -0.38516 -0.37262 -0.35263 -0.32933 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30190 -0.26083 -0.25983 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09618 0.10963 0.12296 Alpha virt. eigenvalues -- 0.13059 0.13836 0.14128 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17110 0.17182 0.19825 0.20076 0.21003 Alpha virt. eigenvalues -- 0.21293 0.22475 0.22575 0.24147 0.24395 Alpha virt. eigenvalues -- 0.25302 0.27977 0.31424 0.34448 0.39521 Alpha virt. eigenvalues -- 0.42256 0.48623 0.49997 0.51478 0.53132 Alpha virt. eigenvalues -- 0.54808 0.55663 0.56264 0.59282 0.59884 Alpha virt. eigenvalues -- 0.60434 0.62276 0.63954 0.64068 0.66157 Alpha virt. eigenvalues -- 0.67634 0.67879 0.71029 0.71287 0.76817 Alpha virt. eigenvalues -- 0.79117 0.80527 0.80981 0.82926 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85292 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89805 0.91346 0.91366 0.93356 Alpha virt. eigenvalues -- 0.93760 0.94214 0.96160 1.03118 1.03660 Alpha virt. eigenvalues -- 1.07405 1.10333 1.11334 1.16169 1.17371 Alpha virt. eigenvalues -- 1.20411 1.22200 1.25958 1.30553 1.33186 Alpha virt. eigenvalues -- 1.37713 1.39370 1.49003 1.49426 1.53747 Alpha virt. eigenvalues -- 1.58191 1.58971 1.63597 1.64054 1.67745 Alpha virt. eigenvalues -- 1.69807 1.71821 1.73119 1.76148 1.77606 Alpha virt. eigenvalues -- 1.79274 1.82331 1.82692 1.86578 1.89713 Alpha virt. eigenvalues -- 1.92386 1.93218 1.96641 1.99083 2.00904 Alpha virt. eigenvalues -- 2.02535 2.04852 2.05058 2.07262 2.10163 Alpha virt. eigenvalues -- 2.11854 2.12475 2.18819 2.19879 2.20268 Alpha virt. eigenvalues -- 2.23602 2.25153 2.30636 2.35093 2.37160 Alpha virt. eigenvalues -- 2.38496 2.40626 2.42823 2.43778 2.44719 Alpha virt. eigenvalues -- 2.47301 2.53455 2.57483 2.60870 2.66170 Alpha virt. eigenvalues -- 2.66686 2.69714 2.69732 2.73104 2.77432 Alpha virt. eigenvalues -- 2.78654 2.82345 2.87190 2.89514 2.91329 Alpha virt. eigenvalues -- 2.99829 3.15195 3.99738 4.17097 4.18453 Alpha virt. eigenvalues -- 4.26441 4.28146 4.41676 4.42830 4.55715 Alpha virt. eigenvalues -- 4.56498 4.70943 5.02843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901035 0.344461 -0.046622 0.326147 0.374889 -0.034083 2 C 0.344461 5.068219 0.008561 -0.046605 -0.057192 0.003152 3 C -0.046622 0.008561 5.068136 0.344426 0.003152 -0.057191 4 C 0.326147 -0.046605 0.344426 4.901093 -0.034079 0.374887 5 H 0.374889 -0.057192 0.003152 -0.034079 0.607859 -0.005355 6 H -0.034083 0.003152 -0.057191 0.374887 -0.005355 0.607876 7 C -0.036251 0.342973 -0.049409 -0.016831 0.001918 0.001162 8 H 0.002528 -0.044061 0.005330 -0.000007 0.000256 0.000006 9 C -0.016831 -0.049405 0.343043 -0.036279 0.001162 0.001912 10 H -0.000007 0.005332 -0.044064 0.002529 0.000006 0.000257 11 H 0.005106 -0.000038 0.369547 -0.035564 -0.000130 -0.004832 12 H -0.035574 0.369547 -0.000038 0.005106 -0.004828 -0.000130 13 C -0.024030 -0.039878 0.345143 -0.025013 0.000035 0.005564 14 H 0.000180 0.001719 -0.030125 0.004389 0.000008 -0.000132 15 H 0.002704 0.001512 -0.033161 -0.010020 -0.000033 0.000240 16 C -0.025009 0.345091 -0.039861 -0.024030 0.005564 0.000035 17 H 0.004390 -0.030134 0.001718 0.000180 -0.000132 0.000008 18 H -0.010010 -0.033155 0.001514 0.002703 0.000240 -0.000033 19 O 0.219247 -0.046731 -0.001099 -0.031248 -0.044320 0.002535 20 O -0.031241 -0.001106 -0.046733 0.219237 0.002536 -0.044317 21 C -0.053685 0.000730 0.000736 -0.053695 0.005784 0.005782 22 H 0.002396 0.002595 0.002593 0.002402 -0.000563 -0.000563 23 H 0.002740 -0.000398 -0.000398 0.002736 0.000197 0.000197 7 8 9 10 11 12 1 C -0.036251 0.002528 -0.016831 -0.000007 0.005106 -0.035574 2 C 0.342973 -0.044061 -0.049405 0.005332 -0.000038 0.369547 3 C -0.049409 0.005330 0.343043 -0.044064 0.369547 -0.000038 4 C -0.016831 -0.000007 -0.036279 0.002529 -0.035564 0.005106 5 H 0.001918 0.000256 0.001162 0.000006 -0.000130 -0.004828 6 H 0.001162 0.000006 0.001912 0.000257 -0.004832 -0.000130 7 C 4.984038 0.367387 0.652712 -0.047092 0.006465 -0.033898 8 H 0.367387 0.592848 -0.047088 -0.006085 -0.000115 -0.006159 9 C 0.652712 -0.047088 4.983961 0.367388 -0.033903 0.006465 10 H -0.047092 -0.006085 0.367388 0.592857 -0.006160 -0.000115 11 H 0.006465 -0.000115 -0.033903 -0.006160 0.608532 0.000001 12 H -0.033898 -0.006159 0.006465 -0.000115 0.000001 0.608531 13 C -0.034151 -0.000178 -0.027272 0.003722 -0.040290 0.005117 14 H 0.002036 -0.000009 -0.004718 0.000540 -0.002430 -0.000147 15 H 0.000926 0.000021 0.005229 -0.000204 -0.001189 -0.000133 16 C -0.027295 0.003723 -0.034138 -0.000178 0.005116 -0.040288 17 H -0.004729 0.000542 0.002034 -0.000009 -0.000147 -0.002431 18 H 0.005232 -0.000204 0.000924 0.000021 -0.000133 -0.001193 19 O 0.002648 -0.000059 0.000858 0.000003 -0.000068 0.000922 20 O 0.000858 0.000003 0.002648 -0.000059 0.000920 -0.000068 21 C -0.000136 0.000001 -0.000137 0.000001 -0.000360 -0.000361 22 H -0.000114 0.000001 -0.000114 0.000001 0.000075 0.000075 23 H 0.000015 0.000000 0.000015 0.000000 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.024030 0.000180 0.002704 -0.025009 0.004390 -0.010010 2 C -0.039878 0.001719 0.001512 0.345091 -0.030134 -0.033155 3 C 0.345143 -0.030125 -0.033161 -0.039861 0.001718 0.001514 4 C -0.025013 0.004389 -0.010020 -0.024030 0.000180 0.002703 5 H 0.000035 0.000008 -0.000033 0.005564 -0.000132 0.000240 6 H 0.005564 -0.000132 0.000240 0.000035 0.000008 -0.000033 7 C -0.034151 0.002036 0.000926 -0.027295 -0.004729 0.005232 8 H -0.000178 -0.000009 0.000021 0.003723 0.000542 -0.000204 9 C -0.027272 -0.004718 0.005229 -0.034138 0.002034 0.000924 10 H 0.003722 0.000540 -0.000204 -0.000178 -0.000009 0.000021 11 H -0.040290 -0.002430 -0.001189 0.005116 -0.000147 -0.000133 12 H 0.005117 -0.000147 -0.000133 -0.040288 -0.002431 -0.001193 13 C 5.092613 0.368139 0.360277 0.356034 -0.031220 -0.034277 14 H 0.368139 0.593549 -0.035495 -0.031218 -0.011332 0.004334 15 H 0.360277 -0.035495 0.592698 -0.034274 0.004335 -0.010892 16 C 0.356034 -0.031218 -0.034274 5.092634 0.368142 0.360273 17 H -0.031220 -0.011332 0.004335 0.368142 0.593577 -0.035497 18 H -0.034277 0.004334 -0.010892 0.360273 -0.035497 0.592731 19 O 0.000939 -0.000018 -0.000405 -0.002133 0.000184 0.010281 20 O -0.002146 0.000185 0.010299 0.000943 -0.000019 -0.000406 21 C 0.000531 0.000028 -0.000876 0.000534 0.000028 -0.000877 22 H -0.000997 0.000003 0.000131 -0.001001 0.000003 0.000134 23 H 0.000144 -0.000002 0.000142 0.000144 -0.000002 0.000142 19 20 21 22 23 1 C 0.219247 -0.031241 -0.053685 0.002396 0.002740 2 C -0.046731 -0.001106 0.000730 0.002595 -0.000398 3 C -0.001099 -0.046733 0.000736 0.002593 -0.000398 4 C -0.031248 0.219237 -0.053695 0.002402 0.002736 5 H -0.044320 0.002536 0.005784 -0.000563 0.000197 6 H 0.002535 -0.044317 0.005782 -0.000563 0.000197 7 C 0.002648 0.000858 -0.000136 -0.000114 0.000015 8 H -0.000059 0.000003 0.000001 0.000001 0.000000 9 C 0.000858 0.002648 -0.000137 -0.000114 0.000015 10 H 0.000003 -0.000059 0.000001 0.000001 0.000000 11 H -0.000068 0.000920 -0.000360 0.000075 -0.000002 12 H 0.000922 -0.000068 -0.000361 0.000075 -0.000002 13 C 0.000939 -0.002146 0.000531 -0.000997 0.000144 14 H -0.000018 0.000185 0.000028 0.000003 -0.000002 15 H -0.000405 0.010299 -0.000876 0.000131 0.000142 16 C -0.002133 0.000943 0.000534 -0.001001 0.000144 17 H 0.000184 -0.000019 0.000028 0.000003 -0.000002 18 H 0.010281 -0.000406 -0.000877 0.000134 0.000142 19 O 8.286378 -0.046034 0.254739 -0.052603 -0.034353 20 O -0.046034 8.286407 0.254730 -0.052602 -0.034347 21 C 0.254739 0.254730 4.661020 0.347660 0.371797 22 H -0.052603 -0.052602 0.347660 0.684208 -0.062497 23 H -0.034353 -0.034347 0.371797 -0.062497 0.604554 Mulliken charges: 1 1 C 0.127520 2 C -0.145190 3 C -0.145198 4 C 0.127537 5 H 0.143029 6 H 0.143023 7 C -0.118463 8 H 0.131320 9 C -0.118466 10 H 0.131318 11 H 0.129601 12 H 0.129603 13 C -0.278806 14 H 0.140517 15 H 0.148170 16 C -0.278808 17 H 0.140512 18 H 0.148148 19 O -0.519662 20 O -0.519686 21 C 0.206028 22 H 0.128777 23 H 0.149177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270548 2 C -0.015587 3 C -0.015597 4 C 0.270560 7 C 0.012857 9 C 0.012852 13 C 0.009881 16 C 0.009852 19 O -0.519662 20 O -0.519686 21 C 0.483981 Electronic spatial extent (au): = 1324.6815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3625 Y= -0.0002 Z= 0.1183 Tot= 1.3676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5416 YY= -66.7336 ZZ= -63.3262 XY= -0.0003 XZ= -2.0296 YZ= -0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3255 YY= -1.8664 ZZ= 1.5409 XY= -0.0003 XZ= -2.0296 YZ= -0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2980 YYY= -0.0001 ZZZ= -2.6978 XYY= 9.5755 XXY= -0.0031 XXZ= 1.7875 XZZ= -6.5518 YZZ= 0.0031 YYZ= -2.7123 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7852 YYYY= -450.9351 ZZZZ= -383.5162 XXXY= -0.0149 XXXZ= -15.5631 YYYX= -0.0002 YYYZ= -0.0027 ZZZX= 8.5341 ZZZY= -0.0004 XXYY= -233.9805 XXZZ= -209.4060 YYZZ= -136.5716 XXYZ= -0.0106 YYXZ= -4.0927 ZZXY= 0.0066 N-N= 6.751313025643D+02 E-N=-2.515426920272D+03 KE= 4.958032028232D+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 -0.012760148 -0.007453412 0.002788384 2 6 0.002763089 -0.001837478 -0.004835944 3 6 0.002720962 0.001833824 -0.004849272 4 6 -0.012776832 0.007440690 0.002791334 5 1 0.006811320 0.006258300 0.006264807 6 1 0.006807969 -0.006249698 0.006250607 7 6 -0.004606588 0.001291410 0.002526533 8 1 0.006956064 0.000390859 -0.003551409 9 6 -0.004560242 -0.001302419 0.002581053 10 1 0.006974264 -0.000392790 -0.003513454 11 1 -0.000219982 -0.008660336 -0.001002421 12 1 -0.000215968 0.008665452 -0.001008706 13 6 -0.003409251 0.007551377 0.007566580 14 1 -0.003979497 -0.000769419 -0.004265114 15 1 0.005295434 -0.001212624 -0.002948270 16 6 -0.003384613 -0.007539087 0.007609369 17 1 -0.003997489 0.000773661 -0.004259318 18 1 0.005288097 0.001210078 -0.002952109 19 8 -0.003185310 0.013087841 0.004427606 20 8 -0.003193112 -0.013103010 0.004425512 21 6 0.018828519 0.000008100 -0.023600913 22 1 -0.007529225 0.000007150 0.000017060 23 1 0.001372538 0.000001532 0.009538086 ------------------------------------------------------------------- Cartesian Forces: Max 0.023600913 RMS 0.006555009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013094635 RMS 0.003039973 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 0.01170 0.01258 0.01616 Eigenvalues --- 0.01886 0.01898 0.02727 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08433 0.08737 0.09519 0.10108 0.10365 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20782 0.23746 0.24150 Eigenvalues --- 0.25429 0.25785 0.27146 0.27711 0.27804 Eigenvalues --- 0.29930 0.32902 0.32903 0.32938 0.32941 Eigenvalues --- 0.33156 0.33156 0.33286 0.33289 0.33744 Eigenvalues --- 0.33787 0.36137 0.36217 0.36217 0.36260 Eigenvalues --- 0.39153 0.39355 0.50941 RFO step: Lambda=-7.82997004D-03 EMin= 3.62588263D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02386033 RMS(Int)= 0.00060712 Iteration 2 RMS(Cart)= 0.00054762 RMS(Int)= 0.00029669 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93618 -0.00191 0.00000 -0.00697 -0.00685 2.92933 R2 2.94338 -0.00465 0.00000 -0.01549 -0.01531 2.92806 R3 2.09160 -0.00850 0.00000 -0.02522 -0.02522 2.06638 R4 2.72832 -0.00481 0.00000 -0.01177 -0.01181 2.71650 R5 2.86825 0.00115 0.00000 0.00185 0.00180 2.87006 R6 2.09225 -0.00866 0.00000 -0.02570 -0.02570 2.06654 R7 2.93039 -0.00016 0.00000 0.00124 0.00116 2.93155 R8 2.93614 -0.00190 0.00000 -0.00690 -0.00678 2.92935 R9 2.86818 0.00116 0.00000 0.00192 0.00187 2.87005 R10 2.09223 -0.00865 0.00000 -0.02569 -0.02569 2.06654 R11 2.93053 -0.00019 0.00000 0.00108 0.00101 2.93154 R12 2.09156 -0.00849 0.00000 -0.02517 -0.02517 2.06639 R13 2.72835 -0.00482 0.00000 -0.01178 -0.01183 2.71653 R14 2.03744 0.00607 0.00000 0.01640 0.01640 2.05384 R15 2.53611 -0.00452 0.00000 -0.01022 -0.01032 2.52579 R16 2.03744 0.00607 0.00000 0.01640 0.01640 2.05384 R17 2.08547 -0.00561 0.00000 -0.01648 -0.01648 2.06899 R18 2.08779 -0.00609 0.00000 -0.01794 -0.01794 2.06985 R19 2.91807 0.00362 0.00000 0.01763 0.01739 2.93546 R20 2.08552 -0.00563 0.00000 -0.01651 -0.01651 2.06900 R21 2.08778 -0.00608 0.00000 -0.01793 -0.01793 2.06985 R22 2.71851 -0.01308 0.00000 -0.03317 -0.03303 2.68548 R23 2.71858 -0.01309 0.00000 -0.03322 -0.03308 2.68550 R24 2.07692 -0.00119 0.00000 -0.00344 -0.00344 2.07348 R25 2.07764 -0.00400 0.00000 -0.01159 -0.01159 2.06605 A1 1.91452 0.00027 0.00000 -0.00339 -0.00354 1.91099 A2 1.95100 -0.00291 0.00000 -0.03698 -0.03839 1.91261 A3 1.95078 0.00337 0.00000 0.03609 0.03599 1.98677 A4 1.99166 -0.00099 0.00000 -0.03057 -0.03170 1.95996 A5 1.83642 -0.00157 0.00000 -0.00050 -0.00067 1.83575 A6 1.81463 0.00220 0.00000 0.04214 0.04281 1.85745 A7 1.84556 0.00090 0.00000 0.01514 0.01516 1.86072 A8 1.92788 -0.00021 0.00000 -0.01012 -0.01016 1.91772 A9 1.90746 -0.00101 0.00000 -0.00724 -0.00726 1.90019 A10 1.97471 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A11 1.87375 0.00150 0.00000 0.01257 0.01260 1.88635 A12 1.93128 -0.00011 0.00000 0.00331 0.00320 1.93448 A13 1.84543 0.00091 0.00000 0.01535 0.01537 1.86080 A14 1.92788 -0.00021 0.00000 -0.01006 -0.01009 1.91778 A15 1.90732 -0.00100 0.00000 -0.00720 -0.00722 1.90009 A16 1.97468 -0.00101 0.00000 -0.01276 -0.01273 1.96195 A17 1.87400 0.00148 0.00000 0.01234 0.01237 1.88636 A18 1.93133 -0.00012 0.00000 0.00322 0.00311 1.93443 A19 1.91450 0.00026 0.00000 -0.00341 -0.00356 1.91095 A20 1.99161 -0.00099 0.00000 -0.03052 -0.03164 1.95996 A21 1.83641 -0.00156 0.00000 -0.00051 -0.00068 1.83574 A22 1.95102 -0.00290 0.00000 -0.03691 -0.03832 1.91270 A23 1.95080 0.00337 0.00000 0.03603 0.03593 1.98673 A24 1.81468 0.00220 0.00000 0.04209 0.04276 1.85745 A25 2.08004 0.00511 0.00000 0.03288 0.03290 2.11294 A26 1.99980 -0.00017 0.00000 -0.00582 -0.00588 1.99392 A27 2.20324 -0.00493 0.00000 -0.02699 -0.02697 2.17627 A28 1.99981 -0.00017 0.00000 -0.00580 -0.00586 1.99394 A29 2.08004 0.00511 0.00000 0.03287 0.03290 2.11294 A30 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17625 A31 1.91174 -0.00082 0.00000 -0.01324 -0.01320 1.89854 A32 1.90684 0.00012 0.00000 -0.00066 -0.00060 1.90624 A33 1.91980 -0.00143 0.00000 -0.01041 -0.01043 1.90937 A34 1.85901 -0.00023 0.00000 0.00187 0.00173 1.86074 A35 1.92932 0.00113 0.00000 0.00993 0.00985 1.93917 A36 1.93609 0.00126 0.00000 0.01256 0.01247 1.94856 A37 1.91980 -0.00145 0.00000 -0.01043 -0.01044 1.90936 A38 1.91156 -0.00081 0.00000 -0.01309 -0.01306 1.89850 A39 1.90705 0.00013 0.00000 -0.00076 -0.00069 1.90636 A40 1.92926 0.00114 0.00000 0.00999 0.00991 1.93917 A41 1.93613 0.00126 0.00000 0.01250 0.01241 1.94853 A42 1.85901 -0.00024 0.00000 0.00184 0.00170 1.86071 A43 1.91065 -0.00019 0.00000 -0.00796 -0.00770 1.90295 A44 1.91065 -0.00018 0.00000 -0.00795 -0.00769 1.90296 A45 1.87068 0.00349 0.00000 0.01803 0.01777 1.88846 A46 1.91185 0.00111 0.00000 0.00992 0.00976 1.92161 A47 1.87351 0.00159 0.00000 0.02218 0.02149 1.89501 A48 1.91188 0.00109 0.00000 0.00981 0.00966 1.92154 A49 1.87357 0.00158 0.00000 0.02213 0.02144 1.89500 A50 2.01664 -0.00805 0.00000 -0.07561 -0.07554 1.94110 D1 -0.97664 0.00051 0.00000 0.00048 0.00034 -0.97631 D2 -3.11906 0.00130 0.00000 0.01234 0.01226 -3.10680 D3 1.03539 0.00224 0.00000 0.01951 0.01943 1.05482 D4 1.25066 -0.00279 0.00000 -0.07056 -0.07006 1.18060 D5 -0.89176 -0.00200 0.00000 -0.05870 -0.05813 -0.94989 D6 -3.02049 -0.00106 0.00000 -0.05153 -0.05097 -3.07146 D7 -3.00659 0.00026 0.00000 -0.01833 -0.01855 -3.02514 D8 1.13417 0.00105 0.00000 -0.00647 -0.00662 1.12755 D9 -0.99456 0.00199 0.00000 0.00070 0.00054 -0.99401 D10 0.00027 0.00000 0.00000 -0.00017 -0.00017 0.00010 D11 2.20465 -0.00444 0.00000 -0.07604 -0.07571 2.12894 D12 -2.10067 -0.00323 0.00000 -0.04078 -0.04061 -2.14128 D13 -2.20416 0.00443 0.00000 0.07582 0.07549 -2.12867 D14 0.00023 0.00000 0.00000 -0.00005 -0.00005 0.00018 D15 1.97810 0.00121 0.00000 0.03522 0.03505 2.01314 D16 2.10119 0.00323 0.00000 0.04052 0.04036 2.14155 D17 -1.97761 -0.00121 0.00000 -0.03535 -0.03518 -2.01279 D18 0.00026 0.00000 0.00000 -0.00009 -0.00009 0.00017 D19 1.88056 0.00144 0.00000 0.01822 0.01829 1.89885 D20 -0.19628 0.00027 0.00000 0.00338 0.00325 -0.19303 D21 -2.29528 0.00108 0.00000 0.01872 0.01955 -2.27573 D22 -2.12615 -0.00018 0.00000 0.00186 0.00208 -2.12408 D23 1.03059 -0.00085 0.00000 -0.00239 -0.00216 1.02843 D24 -0.01385 -0.00044 0.00000 -0.00801 -0.00792 -0.02176 D25 -3.14029 -0.00111 0.00000 -0.01227 -0.01215 3.13074 D26 2.12204 -0.00018 0.00000 -0.00318 -0.00328 2.11876 D27 -1.00440 -0.00085 0.00000 -0.00743 -0.00752 -1.01192 D28 -1.03876 -0.00119 0.00000 -0.01512 -0.01504 -1.05380 D29 3.12074 -0.00115 0.00000 -0.01238 -0.01243 3.10830 D30 1.09055 -0.00047 0.00000 -0.00676 -0.00678 1.08377 D31 0.95511 0.00014 0.00000 0.00559 0.00573 0.96084 D32 -1.16858 0.00019 0.00000 0.00833 0.00833 -1.16024 D33 3.08442 0.00087 0.00000 0.01395 0.01399 3.09841 D34 3.11774 -0.00019 0.00000 0.00016 0.00032 3.11806 D35 0.99405 -0.00014 0.00000 0.00290 0.00292 0.99698 D36 -1.03614 0.00053 0.00000 0.00853 0.00858 -1.02756 D37 0.97644 -0.00051 0.00000 -0.00045 -0.00031 0.97613 D38 -1.25078 0.00278 0.00000 0.07047 0.06998 -1.18081 D39 3.00639 -0.00027 0.00000 0.01829 0.01851 3.02490 D40 3.11874 -0.00129 0.00000 -0.01212 -0.01204 3.10671 D41 0.89152 0.00201 0.00000 0.05881 0.05825 0.94977 D42 -1.13450 -0.00105 0.00000 0.00663 0.00679 -1.12771 D43 -1.03575 -0.00223 0.00000 -0.01933 -0.01925 -1.05500 D44 3.02021 0.00106 0.00000 0.05159 0.05103 3.07125 D45 0.99420 -0.00199 0.00000 -0.00059 -0.00043 0.99377 D46 -1.03152 0.00088 0.00000 0.00347 0.00324 -1.02828 D47 2.12526 0.00020 0.00000 -0.00125 -0.00148 2.12378 D48 3.13946 0.00112 0.00000 0.01311 0.01300 -3.13072 D49 0.01306 0.00044 0.00000 0.00839 0.00829 0.02135 D50 1.00336 0.00088 0.00000 0.00855 0.00864 1.01200 D51 -2.12305 0.00019 0.00000 0.00382 0.00392 -2.11913 D52 -3.12046 0.00115 0.00000 0.01237 0.01242 -3.10804 D53 -1.09028 0.00047 0.00000 0.00675 0.00678 -1.08350 D54 1.03884 0.00120 0.00000 0.01526 0.01518 1.05402 D55 1.16894 -0.00019 0.00000 -0.00848 -0.00849 1.16046 D56 -3.08406 -0.00087 0.00000 -0.01409 -0.01413 -3.09819 D57 -0.95494 -0.00014 0.00000 -0.00559 -0.00572 -0.96067 D58 -0.99384 0.00015 0.00000 -0.00288 -0.00290 -0.99674 D59 1.03634 -0.00053 0.00000 -0.00849 -0.00854 1.02780 D60 -3.11773 0.00020 0.00000 0.00002 -0.00013 -3.11786 D61 0.19585 -0.00027 0.00000 -0.00324 -0.00310 0.19275 D62 -1.88098 -0.00143 0.00000 -0.01801 -0.01807 -1.89906 D63 2.29481 -0.00107 0.00000 -0.01854 -0.01937 2.27544 D64 0.00069 -0.00002 0.00000 -0.00078 -0.00077 -0.00008 D65 3.12584 0.00082 0.00000 0.00497 0.00476 3.13060 D66 -3.12451 -0.00085 0.00000 -0.00601 -0.00580 -3.13031 D67 0.00065 -0.00001 0.00000 -0.00027 -0.00027 0.00037 D68 0.00001 0.00000 0.00000 -0.00013 -0.00013 -0.00012 D69 2.11311 -0.00124 0.00000 -0.01685 -0.01689 2.09623 D70 -2.11194 -0.00002 0.00000 -0.00043 -0.00035 -2.11229 D71 -2.11337 0.00124 0.00000 0.01680 0.01684 -2.09653 D72 -0.00026 0.00000 0.00000 0.00008 0.00008 -0.00018 D73 2.05787 0.00122 0.00000 0.01650 0.01662 2.07449 D74 2.11166 0.00002 0.00000 0.00034 0.00026 2.11192 D75 -2.05842 -0.00121 0.00000 -0.01638 -0.01650 -2.07492 D76 -0.00029 0.00000 0.00000 0.00004 0.00004 -0.00025 D77 0.32234 0.00048 0.00000 -0.00147 -0.00129 0.32106 D78 -1.75057 -0.00344 0.00000 -0.02898 -0.02910 -1.77968 D79 2.33048 0.00478 0.00000 0.04374 0.04417 2.37466 D80 -0.32216 -0.00048 0.00000 0.00141 0.00122 -0.32094 D81 1.75073 0.00345 0.00000 0.02898 0.02910 1.77984 D82 -2.33027 -0.00479 0.00000 -0.04383 -0.04427 -2.37454 Item Value Threshold Converged? Maximum Force 0.013095 0.000450 NO RMS Force 0.003040 0.000300 NO Maximum Displacement 0.133811 0.001800 NO RMS Displacement 0.023900 0.001200 NO Predicted change in Energy=-4.218078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431604 -0.774707 -0.821561 2 6 0 0.793767 -1.291949 -0.025419 3 6 0 0.793875 1.291915 -0.025479 4 6 0 -0.431600 0.774757 -0.821538 5 1 0 -0.413179 -1.189576 -1.833118 6 1 0 -0.413353 1.189659 -1.833087 7 6 0 2.021948 -0.668387 -0.665261 8 1 0 2.819083 -1.287004 -1.069140 9 6 0 2.022024 0.668202 -0.665234 10 1 0 2.819092 1.286726 -1.069391 11 1 0 0.819862 2.384867 -0.051356 12 1 0 0.819607 -2.384905 -0.051306 13 6 0 0.697410 0.776708 1.434588 14 1 0 1.545226 1.171011 2.004201 15 1 0 -0.207858 1.180694 1.900423 16 6 0 0.697451 -0.776671 1.434638 17 1 0 1.545397 -1.170889 2.004129 18 1 0 -0.207692 -1.180653 1.900729 19 8 0 -1.696128 -1.151142 -0.250848 20 8 0 -1.696040 1.151170 -0.250587 21 6 0 -2.312428 -0.000032 0.310076 22 1 0 -2.189699 -0.000118 1.400428 23 1 0 -3.369488 0.000039 0.030887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550134 0.000000 3 C 2.531101 2.583863 0.000000 4 C 1.549465 2.531126 1.550146 0.000000 5 H 1.093481 2.175999 3.298838 2.209578 0.000000 6 H 2.209582 3.298966 2.176075 1.093484 2.379234 7 C 2.460823 1.518768 2.400055 2.850787 2.750522 8 H 3.300108 2.278439 3.441151 3.857345 3.322751 9 C 2.850740 2.400035 1.518767 2.460906 3.278034 10 H 3.857195 3.441131 2.278438 3.300082 4.142816 11 H 3.484579 3.677000 1.093567 2.179860 4.179917 12 H 2.179807 1.093568 3.677000 3.484571 2.474556 13 C 2.961718 2.533820 1.551302 2.522850 3.972100 14 H 3.959623 3.278753 2.167660 3.471262 4.912509 15 H 3.358997 3.290301 2.173692 2.761144 4.427151 16 C 2.522936 1.551308 2.533828 2.961759 3.475949 17 H 3.471314 2.167641 3.278642 3.959602 4.308228 18 H 2.761484 2.173787 3.290441 3.359241 3.739507 19 O 1.437511 2.504041 3.495631 2.373564 2.037404 20 O 2.373565 3.495521 2.504028 1.437525 3.103099 21 C 2.327707 3.380835 3.380953 2.327736 3.100877 22 H 2.937366 3.550061 3.550250 2.937426 3.876422 23 H 3.155639 4.359483 4.359554 3.155630 3.691810 6 7 8 9 10 6 H 0.000000 7 C 3.278237 0.000000 8 H 4.143202 1.086844 0.000000 9 C 2.750792 1.336589 2.149715 0.000000 10 H 3.322853 2.149703 2.573730 1.086845 0.000000 11 H 2.474652 3.338300 4.302953 2.183799 2.497845 12 H 4.180004 2.183804 2.497854 3.338289 4.302942 13 C 3.475920 2.872640 3.876732 2.485081 3.321379 14 H 4.308266 3.276687 4.136421 2.757905 3.329128 15 H 3.739171 3.869608 4.906140 3.437676 4.241870 16 C 3.972199 2.485074 3.321245 2.872562 3.876742 17 H 4.912546 2.757762 3.328774 3.276420 4.136265 18 H 4.427420 3.437734 4.241791 3.869633 4.906219 19 O 3.102957 3.772119 4.590773 4.160094 5.196193 20 O 2.037417 4.160068 5.196254 3.772159 4.590776 21 C 3.100805 4.492748 5.467260 4.492798 5.467281 22 H 3.876414 4.738314 5.730858 4.738377 5.730964 23 H 3.691656 5.477134 6.415992 5.477173 6.415971 11 12 13 14 15 11 H 0.000000 12 H 4.769771 0.000000 13 C 2.192989 3.495512 0.000000 14 H 2.494978 4.170872 1.094864 0.000000 15 H 2.513102 4.192663 1.095317 1.756180 0.000000 16 C 3.495495 2.193027 1.553378 2.199225 2.206313 17 H 4.170710 2.495079 2.199225 2.341900 2.935064 18 H 4.192784 2.513166 2.206299 2.934919 2.361347 19 O 4.344348 2.809076 3.505185 4.580832 3.504337 20 O 2.809174 4.344193 2.951040 3.948451 2.615798 21 C 3.953430 3.953208 3.305598 4.372973 2.890075 22 H 4.105275 4.104955 2.989987 3.960524 2.360510 23 H 4.821288 4.821123 4.371870 5.423980 3.858110 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.095320 1.756162 0.000000 19 O 2.951324 3.948771 2.616409 0.000000 20 O 3.505047 4.580678 3.504389 2.302312 0.000000 21 C 3.305628 4.373046 2.890321 1.421096 1.421106 22 H 2.989956 3.960568 2.360575 2.072481 2.072442 23 H 4.371932 5.424099 3.858406 2.050543 2.050551 21 22 23 21 C 0.000000 22 H 1.097237 0.000000 23 H 1.093308 1.807635 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425922 -0.774701 -0.824620 2 6 0 0.799455 -1.291929 -0.028478 3 6 0 0.799536 1.291934 -0.028537 4 6 0 -0.425935 0.774764 -0.824596 5 1 0 -0.407492 -1.189569 -1.836176 6 1 0 -0.407692 1.189666 -1.836145 7 6 0 2.027629 -0.668354 -0.668319 8 1 0 2.824771 -1.286963 -1.072198 9 6 0 2.027691 0.668235 -0.668292 10 1 0 2.824752 1.286767 -1.072449 11 1 0 0.825510 2.384887 -0.054415 12 1 0 0.825307 -2.384885 -0.054364 13 6 0 0.703076 0.776726 1.431529 14 1 0 1.550888 1.171039 2.001143 15 1 0 -0.202196 1.180703 1.897365 16 6 0 0.703134 -0.776652 1.431580 17 1 0 1.551084 -1.170861 2.001070 18 1 0 -0.202005 -1.180644 1.897671 19 8 0 -1.690441 -1.151149 -0.253906 20 8 0 -1.690378 1.151163 -0.253645 21 6 0 -2.306753 -0.000046 0.307018 22 1 0 -2.184024 -0.000131 1.397369 23 1 0 -3.363814 0.000014 0.027829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131680 1.1749545 1.0760770 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 675.8583082757 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000138 -0.000008 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) = -500.584501415 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 -0.004577877 -0.002785008 0.001414463 2 6 0.000841088 -0.000370628 -0.001056766 3 6 0.000841826 0.000368268 -0.001053669 4 6 -0.004577018 0.002782769 0.001418456 5 1 0.000659433 0.000469867 -0.000635400 6 1 0.000664344 -0.000468962 -0.000633431 7 6 -0.002328586 -0.003879247 0.000526866 8 1 0.000589937 0.000881773 -0.000161787 9 6 -0.002342550 0.003880976 0.000488766 10 1 0.000596656 -0.000880535 -0.000146829 11 1 -0.000148236 0.000325982 0.000208799 12 1 -0.000145279 -0.000325916 0.000213388 13 6 0.000465486 0.000844581 0.001465799 14 1 0.000098528 -0.000523022 0.000122385 15 1 -0.000183334 -0.000446810 -0.000569143 16 6 0.000465867 -0.000843457 0.001466570 17 1 0.000096659 0.000524765 0.000120736 18 1 -0.000186074 0.000443998 -0.000577378 19 8 0.002380190 0.005040490 0.000440339 20 8 0.002384276 -0.005040155 0.000431151 21 6 0.008438236 0.000005179 -0.007962716 22 1 -0.001890119 -0.000003763 0.002517011 23 1 -0.002143453 -0.000001146 0.001962391 ------------------------------------------------------------------- Cartesian Forces: Max 0.008438236 RMS 0.002203496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005104143 RMS 0.000931158 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=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6734D-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 0.01136 0.01260 0.01606 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04477 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08429 0.08831 0.09160 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23701 0.24192 Eigenvalues --- 0.25245 0.25774 0.27141 0.27759 0.27791 Eigenvalues --- 0.29950 0.32050 0.32902 0.32922 0.32940 Eigenvalues --- 0.33106 0.33156 0.33250 0.33288 0.33747 Eigenvalues --- 0.34371 0.35004 0.36134 0.36217 0.36266 Eigenvalues --- 0.39356 0.39459 0.51661 RFO step: Lambda=-5.92979969D-04 EMin= 3.65438155D-03 Quartic linear search produced a step of 0.10653. Iteration 1 RMS(Cart)= 0.00897424 RMS(Int)= 0.00009088 Iteration 2 RMS(Cart)= 0.00007496 RMS(Int)= 0.00004034 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92933 -0.00013 -0.00073 -0.00004 -0.00076 2.92857 R2 2.92806 0.00058 -0.00163 0.00646 0.00482 2.93288 R3 2.06638 0.00042 -0.00269 0.00220 -0.00048 2.06590 R4 2.71650 -0.00510 -0.00126 -0.01356 -0.01483 2.70167 R5 2.87006 -0.00170 0.00019 -0.00624 -0.00605 2.86401 R6 2.06654 0.00032 -0.00274 0.00187 -0.00087 2.06568 R7 2.93155 0.00115 0.00012 0.00434 0.00445 2.93599 R8 2.92935 -0.00014 -0.00072 -0.00007 -0.00078 2.92857 R9 2.87005 -0.00170 0.00020 -0.00626 -0.00606 2.86399 R10 2.06654 0.00032 -0.00274 0.00187 -0.00086 2.06568 R11 2.93154 0.00116 0.00011 0.00438 0.00448 2.93601 R12 2.06639 0.00042 -0.00268 0.00220 -0.00049 2.06590 R13 2.71653 -0.00510 -0.00126 -0.01358 -0.01485 2.70168 R14 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R15 2.52579 0.00265 -0.00110 0.00541 0.00431 2.53009 R16 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R17 2.06899 -0.00005 -0.00176 0.00036 -0.00140 2.06759 R18 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R19 2.93546 0.00055 0.00185 0.00090 0.00271 2.93817 R20 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R21 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R22 2.68548 -0.00402 -0.00352 -0.01166 -0.01514 2.67034 R23 2.68550 -0.00402 -0.00352 -0.01166 -0.01514 2.67036 R24 2.07348 0.00229 -0.00037 0.00759 0.00723 2.08071 R25 2.06605 0.00157 -0.00123 0.00551 0.00427 2.07033 A1 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91228 A2 1.91261 0.00003 -0.00409 0.00252 -0.00174 1.91088 A3 1.98677 -0.00028 0.00383 -0.00720 -0.00337 1.98341 A4 1.95996 -0.00020 -0.00338 -0.00301 -0.00650 1.95346 A5 1.83575 -0.00052 -0.00007 -0.00254 -0.00265 1.83310 A6 1.85745 0.00069 0.00456 0.00823 0.01288 1.87032 A7 1.86072 -0.00064 0.00162 -0.00651 -0.00490 1.85582 A8 1.91772 0.00024 -0.00108 0.00239 0.00131 1.91903 A9 1.90019 0.00007 -0.00077 -0.00002 -0.00079 1.89940 A10 1.96196 0.00033 -0.00136 0.00451 0.00316 1.96511 A11 1.88635 0.00005 0.00134 -0.00062 0.00072 1.88707 A12 1.93448 -0.00006 0.00034 -0.00012 0.00020 1.93468 A13 1.86080 -0.00064 0.00164 -0.00659 -0.00496 1.85584 A14 1.91778 0.00023 -0.00108 0.00235 0.00128 1.91906 A15 1.90009 0.00007 -0.00077 0.00004 -0.00073 1.89937 A16 1.96195 0.00033 -0.00136 0.00450 0.00316 1.96511 A17 1.88636 0.00005 0.00132 -0.00060 0.00072 1.88708 A18 1.93443 -0.00006 0.00033 -0.00008 0.00023 1.93466 A19 1.91095 0.00027 -0.00038 0.00171 0.00132 1.91227 A20 1.95996 -0.00020 -0.00337 -0.00302 -0.00650 1.95346 A21 1.83574 -0.00052 -0.00007 -0.00252 -0.00263 1.83310 A22 1.91270 0.00002 -0.00408 0.00246 -0.00179 1.91091 A23 1.98673 -0.00028 0.00383 -0.00719 -0.00337 1.98337 A24 1.85745 0.00069 0.00456 0.00824 0.01288 1.87033 A25 2.11294 0.00103 0.00350 0.00498 0.00848 2.12142 A26 1.99392 0.00013 -0.00063 0.00298 0.00235 1.99627 A27 2.17627 -0.00116 -0.00287 -0.00802 -0.01090 2.16537 A28 1.99394 0.00013 -0.00062 0.00295 0.00232 1.99627 A29 2.11294 0.00103 0.00350 0.00498 0.00848 2.12142 A30 2.17625 -0.00116 -0.00287 -0.00800 -0.01088 2.16537 A31 1.89854 0.00036 -0.00141 0.00607 0.00467 1.90320 A32 1.90624 -0.00025 -0.00006 -0.00449 -0.00456 1.90168 A33 1.90937 0.00011 -0.00111 0.00217 0.00106 1.91043 A34 1.86074 0.00028 0.00018 0.00471 0.00489 1.86563 A35 1.93917 -0.00030 0.00105 -0.00283 -0.00179 1.93738 A36 1.94856 -0.00018 0.00133 -0.00539 -0.00408 1.94447 A37 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91041 A38 1.89850 0.00036 -0.00139 0.00606 0.00468 1.90318 A39 1.90636 -0.00026 -0.00007 -0.00456 -0.00464 1.90172 A40 1.93917 -0.00031 0.00106 -0.00283 -0.00179 1.93738 A41 1.94853 -0.00018 0.00132 -0.00536 -0.00405 1.94448 A42 1.86071 0.00028 0.00018 0.00475 0.00492 1.86563 A43 1.90295 -0.00003 -0.00082 -0.00120 -0.00198 1.90097 A44 1.90296 -0.00003 -0.00082 -0.00121 -0.00199 1.90097 A45 1.88846 0.00107 0.00189 0.00317 0.00499 1.89345 A46 1.92161 0.00034 0.00104 0.00505 0.00603 1.92764 A47 1.89501 0.00030 0.00229 0.00482 0.00697 1.90198 A48 1.92154 0.00034 0.00103 0.00511 0.00608 1.92762 A49 1.89500 0.00030 0.00228 0.00484 0.00698 1.90199 A50 1.94110 -0.00226 -0.00805 -0.02234 -0.03037 1.91074 D1 -0.97631 -0.00008 0.00004 0.00056 0.00057 -0.97573 D2 -3.10680 -0.00023 0.00131 -0.00229 -0.00100 -3.10780 D3 1.05482 -0.00034 0.00207 -0.00362 -0.00156 1.05326 D4 1.18060 -0.00014 -0.00746 -0.00042 -0.00783 1.17277 D5 -0.94989 -0.00029 -0.00619 -0.00327 -0.00940 -0.95930 D6 -3.07146 -0.00039 -0.00543 -0.00460 -0.00996 -3.08142 D7 -3.02514 0.00057 -0.00198 0.00713 0.00514 -3.02000 D8 1.12755 0.00043 -0.00071 0.00428 0.00357 1.13112 D9 -0.99401 0.00032 0.00006 0.00295 0.00300 -0.99101 D10 0.00010 0.00000 -0.00002 -0.00001 -0.00003 0.00007 D11 2.12894 0.00008 -0.00807 0.00230 -0.00573 2.12321 D12 -2.14128 0.00050 -0.00433 0.00914 0.00483 -2.13645 D13 -2.12867 -0.00008 0.00804 -0.00238 0.00562 -2.12304 D14 0.00018 0.00000 -0.00001 -0.00007 -0.00007 0.00011 D15 2.01314 0.00041 0.00373 0.00677 0.01048 2.02362 D16 2.14155 -0.00050 0.00430 -0.00919 -0.00491 2.13664 D17 -2.01279 -0.00041 -0.00375 -0.00688 -0.01061 -2.02340 D18 0.00017 0.00000 -0.00001 -0.00004 -0.00005 0.00012 D19 1.89885 -0.00016 0.00195 -0.01023 -0.00824 1.89061 D20 -0.19303 0.00002 0.00035 -0.00654 -0.00619 -0.19922 D21 -2.27573 0.00018 0.00208 -0.00577 -0.00357 -2.27930 D22 -2.12408 -0.00012 0.00022 -0.00544 -0.00521 -2.12928 D23 1.02843 0.00004 -0.00023 0.00047 0.00028 1.02871 D24 -0.02176 -0.00006 -0.00084 -0.00410 -0.00495 -0.02671 D25 3.13074 0.00010 -0.00129 0.00182 0.00054 3.13128 D26 2.11876 0.00011 -0.00035 -0.00174 -0.00212 2.11664 D27 -1.01192 0.00027 -0.00080 0.00418 0.00337 -1.00855 D28 -1.05380 0.00043 -0.00160 0.00325 0.00166 -1.05214 D29 3.10830 0.00051 -0.00132 0.00162 0.00028 3.10859 D30 1.08377 0.00012 -0.00072 -0.00490 -0.00562 1.07814 D31 0.96084 -0.00027 0.00061 -0.00477 -0.00414 0.95669 D32 -1.16024 -0.00019 0.00089 -0.00640 -0.00552 -1.16576 D33 3.09841 -0.00058 0.00149 -0.01292 -0.01143 3.08698 D34 3.11806 0.00013 0.00003 0.00037 0.00042 3.11848 D35 0.99698 0.00022 0.00031 -0.00126 -0.00095 0.99602 D36 -1.02756 -0.00018 0.00091 -0.00778 -0.00686 -1.03442 D37 0.97613 0.00008 -0.00003 -0.00047 -0.00048 0.97565 D38 -1.18081 0.00014 0.00745 0.00054 0.00794 -1.17287 D39 3.02490 -0.00057 0.00197 -0.00699 -0.00501 3.01990 D40 3.10671 0.00023 -0.00128 0.00230 0.00103 3.10774 D41 0.94977 0.00028 0.00621 0.00331 0.00945 0.95922 D42 -1.12771 -0.00043 0.00072 -0.00422 -0.00349 -1.13120 D43 -1.05500 0.00034 -0.00205 0.00369 0.00165 -1.05335 D44 3.07125 0.00039 0.00544 0.00470 0.01007 3.08132 D45 0.99377 -0.00031 -0.00005 -0.00283 -0.00287 0.99090 D46 -1.02828 -0.00004 0.00035 -0.00080 -0.00049 -1.02878 D47 2.12378 0.00013 -0.00016 0.00563 0.00547 2.12925 D48 -3.13072 -0.00010 0.00139 -0.00204 -0.00067 -3.13139 D49 0.02135 0.00006 0.00088 0.00439 0.00529 0.02663 D50 1.01200 -0.00027 0.00092 -0.00446 -0.00354 1.00846 D51 -2.11913 -0.00011 0.00042 0.00197 0.00242 -2.11670 D52 -3.10804 -0.00051 0.00132 -0.00183 -0.00050 -3.10854 D53 -1.08350 -0.00012 0.00072 0.00469 0.00540 -1.07810 D54 1.05402 -0.00043 0.00162 -0.00347 -0.00186 1.05216 D55 1.16046 0.00019 -0.00090 0.00624 0.00534 1.16580 D56 -3.09819 0.00058 -0.00151 0.01276 0.01125 -3.08695 D57 -0.96067 0.00027 -0.00061 0.00460 0.00398 -0.95669 D58 -0.99674 -0.00022 -0.00031 0.00107 0.00076 -0.99598 D59 1.02780 0.00018 -0.00091 0.00758 0.00666 1.03446 D60 -3.11786 -0.00014 -0.00001 -0.00058 -0.00060 -3.11846 D61 0.19275 -0.00002 -0.00033 0.00661 0.00628 0.19902 D62 -1.89906 0.00016 -0.00193 0.01025 0.00829 -1.89077 D63 2.27544 -0.00018 -0.00206 0.00585 0.00367 2.27911 D64 -0.00008 0.00000 -0.00008 0.00022 0.00014 0.00005 D65 3.13060 -0.00016 0.00051 -0.00639 -0.00586 3.12474 D66 -3.13031 0.00015 -0.00062 0.00629 0.00565 -3.12466 D67 0.00037 -0.00001 -0.00003 -0.00032 -0.00035 0.00002 D68 -0.00012 0.00000 -0.00001 0.00014 0.00012 0.00000 D69 2.09623 0.00033 -0.00180 0.00731 0.00550 2.10173 D70 -2.11229 0.00036 -0.00004 0.00788 0.00785 -2.10444 D71 -2.09653 -0.00033 0.00179 -0.00704 -0.00524 -2.10176 D72 -0.00018 0.00000 0.00001 0.00013 0.00014 -0.00004 D73 2.07449 0.00003 0.00177 0.00071 0.00249 2.07698 D74 2.11192 -0.00036 0.00003 -0.00754 -0.00752 2.10440 D75 -2.07492 -0.00003 -0.00176 -0.00037 -0.00214 -2.07706 D76 -0.00025 0.00000 0.00000 0.00020 0.00021 -0.00004 D77 0.32106 0.00026 -0.00014 0.01214 0.01205 0.33310 D78 -1.77968 -0.00102 -0.00310 0.00095 -0.00220 -1.78187 D79 2.37466 0.00137 0.00471 0.02228 0.02708 2.40174 D80 -0.32094 -0.00026 0.00013 -0.01217 -0.01208 -0.33302 D81 1.77984 0.00102 0.00310 -0.00101 0.00213 1.78196 D82 -2.37454 -0.00137 -0.00472 -0.02230 -0.02711 -2.40164 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059796 0.001800 NO RMS Displacement 0.008989 0.001200 NO Predicted change in Energy=-3.416321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431845 -0.776007 -0.825211 2 6 0 0.790743 -1.294998 -0.026711 3 6 0 0.790809 1.294967 -0.026781 4 6 0 -0.431842 0.776008 -0.825207 5 1 0 -0.405221 -1.184208 -1.839018 6 1 0 -0.405324 1.184219 -1.839015 7 6 0 2.014138 -0.669493 -0.666234 8 1 0 2.819425 -1.278684 -1.069993 9 6 0 2.014153 0.669376 -0.666303 10 1 0 2.819442 1.278509 -1.070145 11 1 0 0.816211 2.387497 -0.051727 12 1 0 0.816068 -2.387530 -0.051637 13 6 0 0.691515 0.777420 1.434787 14 1 0 1.535240 1.169576 2.010502 15 1 0 -0.218607 1.176867 1.892271 16 6 0 0.691473 -0.777395 1.434829 17 1 0 1.535199 -1.169564 2.010530 18 1 0 -0.218653 -1.176778 1.892370 19 8 0 -1.688945 -1.146722 -0.254067 20 8 0 -1.688874 1.146737 -0.253911 21 6 0 -2.291684 -0.000017 0.310361 22 1 0 -2.168894 -0.000086 1.404554 23 1 0 -3.358854 0.000022 0.062530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549734 0.000000 3 C 2.534030 2.589965 0.000000 4 C 1.552015 2.534044 1.549735 0.000000 5 H 1.093225 2.174181 3.295603 2.207028 0.000000 6 H 2.207031 3.295685 2.174210 1.093227 2.368427 7 C 2.453457 1.515567 2.400945 2.845622 2.737454 8 H 3.298993 2.281284 3.439078 3.853884 3.316424 9 C 2.845573 2.400953 1.515561 2.453469 3.265640 10 H 3.853816 3.439087 2.281279 3.298993 4.129721 11 H 3.487646 3.682668 1.093110 2.180092 4.176527 12 H 2.180071 1.093110 3.682667 3.487645 2.476744 13 C 2.963556 2.537861 1.553672 2.523788 3.970972 14 H 3.961815 3.283083 2.172653 3.473550 4.911669 15 H 3.353192 3.288068 2.171549 2.755148 4.419504 16 C 2.523811 1.553661 2.537884 2.963555 3.476537 17 H 3.473554 2.172625 3.283088 3.961807 4.310971 18 H 2.755234 2.171572 3.288111 3.353214 3.736057 19 O 1.429663 2.494500 3.487504 2.367150 2.039957 20 O 2.367161 3.487433 2.494471 1.429667 3.097359 21 C 2.313155 3.360349 3.360418 2.313167 3.095300 22 H 2.931083 3.533379 3.533514 2.931127 3.877300 23 H 3.155581 4.347895 4.347937 3.155571 3.707052 6 7 8 9 10 6 H 0.000000 7 C 3.265801 0.000000 8 H 4.129926 1.087484 0.000000 9 C 2.737550 1.338868 2.146245 0.000000 10 H 3.316499 2.146245 2.557193 1.087485 0.000000 11 H 2.476777 3.340334 4.300071 2.182821 2.505986 12 H 4.176590 2.182832 2.505998 3.340343 4.300082 13 C 3.476539 2.873531 3.876789 2.485081 3.324733 14 H 4.311007 3.282747 4.139149 2.764931 3.339375 15 H 3.735962 3.865248 4.902487 3.433521 4.244524 16 C 3.971013 2.485066 3.324696 2.873566 3.876840 17 H 4.911713 2.764873 3.339277 3.282763 4.139191 18 H 4.419545 3.433533 4.244514 3.865295 4.902545 19 O 3.097261 3.756389 4.583509 4.145007 5.183945 20 O 2.039966 4.144997 5.183958 3.756374 4.583505 21 C 3.095253 4.465652 5.446449 4.465668 5.446471 22 H 3.877306 4.715297 5.713276 4.715348 5.713356 23 H 3.706958 5.463369 6.410057 5.463372 6.410057 11 12 13 14 15 11 H 0.000000 12 H 4.775027 0.000000 13 C 2.194909 3.498839 0.000000 14 H 2.500625 4.174041 1.094123 0.000000 15 H 2.513086 4.189780 1.094153 1.757843 0.000000 16 C 3.498850 2.194912 1.554815 2.198645 2.203778 17 H 4.174031 2.500625 2.198643 2.339140 2.931819 18 H 4.189810 2.513112 2.203786 2.931803 2.353644 19 O 4.336756 2.802798 3.495875 4.570435 3.488226 20 O 2.802822 4.336668 2.941827 3.939924 2.601670 21 C 3.935777 3.935655 3.281496 4.347847 2.860969 22 H 4.090496 4.090279 2.964349 3.931398 2.329528 23 H 4.810848 4.810761 4.346599 5.395795 3.820218 16 17 18 19 20 16 C 0.000000 17 H 1.094122 0.000000 18 H 1.094156 1.757843 0.000000 19 O 2.941965 3.940055 2.601894 0.000000 20 O 3.495737 4.570295 3.488093 2.293459 0.000000 21 C 3.281458 4.347810 2.860939 1.413083 1.413092 22 H 2.964257 3.931309 2.329379 2.072716 2.072711 23 H 4.346577 5.395776 3.820214 2.050330 2.050347 21 22 23 21 C 0.000000 22 H 1.101062 0.000000 23 H 1.095569 1.793610 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425728 -0.776030 -0.827429 2 6 0 0.796038 -1.294988 -0.027651 3 6 0 0.796102 1.294977 -0.027827 4 6 0 -0.425727 0.775985 -0.827489 5 1 0 -0.398062 -1.184273 -1.841192 6 1 0 -0.398167 1.184154 -1.841286 7 6 0 2.020090 -0.669508 -0.665943 8 1 0 2.825792 -1.278715 -1.068849 9 6 0 2.020103 0.669361 -0.666067 10 1 0 2.825807 1.278478 -1.069105 11 1 0 0.821529 2.387506 -0.052793 12 1 0 0.821390 -2.387521 -0.052507 13 6 0 0.695306 0.777489 1.433659 14 1 0 1.538439 1.169670 2.010224 15 1 0 -0.215286 1.176955 1.890190 16 6 0 0.695265 -0.777325 1.433764 17 1 0 1.538400 -1.169470 2.010348 18 1 0 -0.215329 -1.176690 1.890385 19 8 0 -1.683415 -1.146723 -0.257562 20 8 0 -1.683346 1.146736 -0.257500 21 6 0 -2.286735 0.000004 0.306199 22 1 0 -2.165069 -0.000019 1.400518 23 1 0 -3.353649 0.000033 0.057271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115865 1.1830301 1.0837381 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 677.1232182269 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000683 0.000003 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) = -500.584850460 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000806283 -0.001267474 0.000975646 2 6 0.001112789 0.000596265 -0.000412700 3 6 0.001111128 -0.000596397 -0.000410142 4 6 -0.000805129 0.001269292 0.000979348 5 1 -0.000137834 -0.000281970 -0.000624438 6 1 -0.000135976 0.000282088 -0.000623591 7 6 0.000026239 -0.001072982 0.000232863 8 1 -0.000189427 0.000435204 0.000044197 9 6 0.000029302 0.001070413 0.000236162 10 1 -0.000188528 -0.000435614 0.000046380 11 1 -0.000150382 0.000605807 0.000171854 12 1 -0.000148403 -0.000606047 0.000173033 13 6 0.000143567 -0.000261738 -0.000115837 14 1 0.000317417 -0.000007397 0.000060342 15 1 -0.000334126 0.000114901 0.000195128 16 6 0.000144962 0.000263970 -0.000115263 17 1 0.000317155 0.000007574 0.000062715 18 1 -0.000333194 -0.000114560 0.000192895 19 8 0.000550562 0.001249603 -0.000659268 20 8 0.000547894 -0.001253519 -0.000661593 21 6 -0.000277023 0.000002160 -0.000578452 22 1 0.000038683 -0.000000016 0.000822235 23 1 -0.000833392 0.000000438 0.000008486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001269292 RMS 0.000561552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836734 RMS 0.000282087 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= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 8.4853D-01 2.5521D-01 Trust test= 1.02D+00 RLast= 8.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01127 0.01278 0.01608 Eigenvalues --- 0.01830 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08456 0.08764 0.08870 0.10194 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20787 0.23678 0.24186 Eigenvalues --- 0.25475 0.25784 0.27278 0.27765 0.27802 Eigenvalues --- 0.30064 0.32621 0.32902 0.32937 0.32940 Eigenvalues --- 0.33109 0.33156 0.33253 0.33288 0.33742 Eigenvalues --- 0.34293 0.35730 0.36097 0.36217 0.36763 Eigenvalues --- 0.38182 0.39336 0.51233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.64199719D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02850 -0.02850 Iteration 1 RMS(Cart)= 0.00481858 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R2 2.93288 0.00083 0.00014 0.00307 0.00321 2.93609 R3 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06776 R4 2.70167 -0.00041 -0.00042 -0.00193 -0.00235 2.69932 R5 2.86401 -0.00029 -0.00017 -0.00111 -0.00128 2.86272 R6 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R7 2.93599 0.00016 0.00013 0.00074 0.00086 2.93686 R8 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R9 2.86399 -0.00029 -0.00017 -0.00110 -0.00127 2.86272 R10 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R11 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R12 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06776 R13 2.70168 -0.00041 -0.00042 -0.00193 -0.00236 2.69932 R14 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R15 2.53009 0.00053 0.00012 0.00129 0.00141 2.53150 R16 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R17 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R18 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R19 2.93817 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R20 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R21 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06856 R22 2.67034 -0.00015 -0.00043 -0.00138 -0.00181 2.66853 R23 2.67036 -0.00015 -0.00043 -0.00139 -0.00182 2.66854 R24 2.08071 0.00082 0.00021 0.00281 0.00301 2.08372 R25 2.07033 0.00081 0.00012 0.00257 0.00269 2.07301 A1 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A2 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90994 A3 1.98341 0.00070 -0.00010 0.00576 0.00567 1.98907 A4 1.95346 0.00017 -0.00019 -0.00117 -0.00136 1.95210 A5 1.83310 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A6 1.87032 -0.00020 0.00037 -0.00149 -0.00113 1.86920 A7 1.85582 0.00005 -0.00014 0.00010 -0.00004 1.85578 A8 1.91903 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A9 1.89940 0.00022 -0.00002 0.00138 0.00136 1.90076 A10 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A11 1.88707 -0.00026 0.00002 -0.00167 -0.00165 1.88542 A12 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A13 1.85584 0.00005 -0.00014 0.00010 -0.00004 1.85580 A14 1.91906 -0.00010 0.00004 -0.00032 -0.00029 1.91877 A15 1.89937 0.00022 -0.00002 0.00140 0.00138 1.90075 A16 1.96511 0.00014 0.00009 0.00201 0.00210 1.96721 A17 1.88708 -0.00026 0.00002 -0.00168 -0.00166 1.88542 A18 1.93466 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A19 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A20 1.95346 0.00017 -0.00019 -0.00118 -0.00137 1.95210 A21 1.83310 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A22 1.91091 -0.00011 -0.00005 -0.00090 -0.00095 1.90996 A23 1.98337 0.00070 -0.00010 0.00577 0.00568 1.98905 A24 1.87033 -0.00020 0.00037 -0.00149 -0.00112 1.86920 A25 2.12142 0.00024 0.00024 0.00223 0.00248 2.12390 A26 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A27 2.16537 -0.00029 -0.00031 -0.00259 -0.00290 2.16247 A28 1.99627 0.00005 0.00007 0.00038 0.00044 1.99671 A29 2.12142 0.00024 0.00024 0.00223 0.00247 2.12390 A30 2.16537 -0.00029 -0.00031 -0.00259 -0.00290 2.16247 A31 1.90320 -0.00006 0.00013 -0.00098 -0.00084 1.90236 A32 1.90168 0.00003 -0.00013 0.00082 0.00068 1.90236 A33 1.91043 0.00009 0.00003 0.00035 0.00038 1.91081 A34 1.86563 0.00006 0.00014 0.00103 0.00117 1.86680 A35 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A36 1.94447 -0.00007 -0.00012 0.00032 0.00020 1.94468 A37 1.91041 0.00009 0.00003 0.00037 0.00040 1.91081 A38 1.90318 -0.00006 0.00013 -0.00095 -0.00081 1.90236 A39 1.90172 0.00002 -0.00013 0.00078 0.00065 1.90237 A40 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A41 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A42 1.86563 0.00006 0.00014 0.00103 0.00117 1.86680 A43 1.90097 0.00084 -0.00006 0.00364 0.00359 1.90456 A44 1.90097 0.00084 -0.00006 0.00364 0.00359 1.90456 A45 1.89345 -0.00081 0.00014 -0.00299 -0.00285 1.89060 A46 1.92764 0.00015 0.00017 0.00036 0.00053 1.92817 A47 1.90198 0.00033 0.00020 0.00259 0.00279 1.90476 A48 1.92762 0.00015 0.00017 0.00036 0.00053 1.92816 A49 1.90199 0.00033 0.00020 0.00258 0.00278 1.90477 A50 1.91074 -0.00014 -0.00087 -0.00282 -0.00368 1.90705 D1 -0.97573 0.00001 0.00002 0.00025 0.00027 -0.97547 D2 -3.10780 -0.00013 -0.00003 -0.00205 -0.00208 -3.10988 D3 1.05326 -0.00015 -0.00004 -0.00096 -0.00100 1.05226 D4 1.17277 0.00005 -0.00022 -0.00212 -0.00234 1.17043 D5 -0.95930 -0.00009 -0.00027 -0.00442 -0.00469 -0.96398 D6 -3.08142 -0.00011 -0.00028 -0.00333 -0.00361 -3.08503 D7 -3.02000 0.00018 0.00015 -0.00085 -0.00070 -3.02070 D8 1.13112 0.00004 0.00010 -0.00315 -0.00305 1.12807 D9 -0.99101 0.00002 0.00009 -0.00206 -0.00197 -0.99298 D10 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00001 D11 2.12321 -0.00013 -0.00016 -0.00231 -0.00248 2.12074 D12 -2.13645 -0.00052 0.00014 -0.00566 -0.00552 -2.14197 D13 -2.12304 0.00013 0.00016 0.00219 0.00235 -2.12069 D14 0.00011 0.00000 0.00000 -0.00007 -0.00007 0.00003 D15 2.02362 -0.00039 0.00030 -0.00341 -0.00311 2.02051 D16 2.13664 0.00052 -0.00014 0.00553 0.00539 2.14203 D17 -2.02340 0.00038 -0.00030 0.00327 0.00297 -2.02043 D18 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00005 D19 1.89061 -0.00006 -0.00023 0.00256 0.00233 1.89293 D20 -0.19922 0.00000 -0.00018 0.00108 0.00091 -0.19832 D21 -2.27930 0.00010 -0.00010 0.00401 0.00391 -2.27539 D22 -2.12928 0.00009 -0.00015 0.00155 0.00140 -2.12788 D23 1.02871 0.00012 0.00001 0.00038 0.00039 1.02910 D24 -0.02671 0.00008 -0.00014 0.00241 0.00227 -0.02444 D25 3.13128 0.00011 0.00002 0.00124 0.00125 3.13254 D26 2.11664 -0.00006 -0.00006 0.00071 0.00065 2.11729 D27 -1.00855 -0.00004 0.00010 -0.00046 -0.00036 -1.00891 D28 -1.05214 0.00000 0.00005 0.00047 0.00051 -1.05163 D29 3.10859 0.00005 0.00001 0.00270 0.00271 3.11130 D30 1.07814 0.00000 -0.00016 0.00157 0.00141 1.07955 D31 0.95669 0.00004 -0.00012 0.00042 0.00030 0.95700 D32 -1.16576 0.00009 -0.00016 0.00266 0.00250 -1.16326 D33 3.08698 0.00004 -0.00033 0.00152 0.00120 3.08818 D34 3.11848 0.00002 0.00001 0.00085 0.00087 3.11935 D35 0.99602 0.00006 -0.00003 0.00309 0.00307 0.99909 D36 -1.03442 0.00001 -0.00020 0.00196 0.00176 -1.03266 D37 0.97565 -0.00001 -0.00001 -0.00020 -0.00022 0.97544 D38 -1.17287 -0.00005 0.00023 0.00217 0.00240 -1.17047 D39 3.01990 -0.00018 -0.00014 0.00090 0.00076 3.02066 D40 3.10774 0.00013 0.00003 0.00210 0.00213 3.10987 D41 0.95922 0.00009 0.00027 0.00448 0.00475 0.96397 D42 -1.13120 -0.00004 -0.00010 0.00321 0.00311 -1.12809 D43 -1.05335 0.00015 0.00005 0.00102 0.00106 -1.05228 D44 3.08132 0.00011 0.00029 0.00339 0.00368 3.08500 D45 0.99090 -0.00002 -0.00008 0.00212 0.00204 0.99294 D46 -1.02878 -0.00012 -0.00001 -0.00026 -0.00027 -1.02905 D47 2.12925 -0.00009 0.00016 -0.00149 -0.00133 2.12792 D48 -3.13139 -0.00010 -0.00002 -0.00110 -0.00112 -3.13252 D49 0.02663 -0.00008 0.00015 -0.00233 -0.00218 0.02445 D50 1.00846 0.00004 -0.00010 0.00059 0.00049 1.00895 D51 -2.11670 0.00007 0.00007 -0.00064 -0.00057 -2.11727 D52 -3.10854 -0.00005 -0.00001 -0.00272 -0.00273 -3.11127 D53 -1.07810 0.00000 0.00015 -0.00157 -0.00142 -1.07952 D54 1.05216 0.00000 -0.00005 -0.00044 -0.00050 1.05166 D55 1.16580 -0.00009 0.00015 -0.00267 -0.00252 1.16328 D56 -3.08695 -0.00004 0.00032 -0.00153 -0.00121 -3.08816 D57 -0.95669 -0.00004 0.00011 -0.00040 -0.00029 -0.95697 D58 -0.99598 -0.00006 0.00002 -0.00311 -0.00309 -0.99907 D59 1.03446 -0.00001 0.00019 -0.00197 -0.00178 1.03268 D60 -3.11846 -0.00002 -0.00002 -0.00084 -0.00086 -3.11932 D61 0.19902 0.00000 0.00018 -0.00096 -0.00079 0.19824 D62 -1.89077 0.00006 0.00024 -0.00246 -0.00223 -1.89299 D63 2.27911 -0.00010 0.00010 -0.00390 -0.00380 2.27531 D64 0.00005 0.00000 0.00000 -0.00009 -0.00008 -0.00003 D65 3.12474 -0.00002 -0.00017 0.00123 0.00106 3.12580 D66 -3.12466 0.00002 0.00016 -0.00135 -0.00118 -3.12585 D67 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 D68 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 D69 2.10173 -0.00005 0.00016 -0.00193 -0.00178 2.09995 D70 -2.10444 -0.00005 0.00022 -0.00145 -0.00122 -2.10566 D71 -2.10176 0.00005 -0.00015 0.00193 0.00178 -2.09999 D72 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00001 D73 2.07698 0.00000 0.00007 0.00051 0.00058 2.07756 D74 2.10440 0.00005 -0.00021 0.00143 0.00122 2.10562 D75 -2.07706 0.00000 -0.00006 -0.00047 -0.00053 -2.07759 D76 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D77 0.33310 -0.00015 0.00034 -0.00234 -0.00199 0.33111 D78 -1.78187 0.00009 -0.00006 -0.00109 -0.00116 -1.78303 D79 2.40174 -0.00004 0.00077 0.00052 0.00129 2.40303 D80 -0.33302 0.00015 -0.00034 0.00229 0.00194 -0.33108 D81 1.78196 -0.00009 0.00006 0.00104 0.00111 1.78307 D82 -2.40164 0.00004 -0.00077 -0.00057 -0.00134 -2.40299 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027538 0.001800 NO RMS Displacement 0.004816 0.001200 NO Predicted change in Energy=-3.117303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433288 -0.776871 -0.822932 2 6 0 0.791753 -1.295705 -0.025072 3 6 0 0.791793 1.295664 -0.025119 4 6 0 -0.433271 0.776841 -0.822951 5 1 0 -0.405498 -1.184074 -1.838170 6 1 0 -0.405507 1.184016 -1.838201 7 6 0 2.013474 -0.669859 -0.665853 8 1 0 2.818967 -1.276162 -1.072264 9 6 0 2.013504 0.669755 -0.665858 10 1 0 2.819031 1.276017 -1.072261 11 1 0 0.816127 2.389089 -0.048214 12 1 0 0.816048 -2.389133 -0.048140 13 6 0 0.696718 0.777389 1.436948 14 1 0 1.543880 1.168054 2.009212 15 1 0 -0.211844 1.177194 1.898358 16 6 0 0.696712 -0.777377 1.436976 17 1 0 1.543877 -1.168031 2.009243 18 1 0 -0.211846 -1.177154 1.898421 19 8 0 -1.692261 -1.144763 -0.257228 20 8 0 -1.692210 1.144780 -0.257196 21 6 0 -2.299556 0.000011 0.303823 22 1 0 -2.183466 0.000004 1.400352 23 1 0 -3.367464 0.000031 0.052899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551288 0.000000 3 C 2.536282 2.591369 0.000000 4 C 1.553711 2.536284 1.551288 0.000000 5 H 1.094209 2.175590 3.296932 2.208308 0.000000 6 H 2.208307 3.296951 2.175606 1.094210 2.368090 7 C 2.454133 1.514888 2.401317 2.846783 2.736817 8 H 3.299790 2.281795 3.438056 3.854092 3.315459 9 C 2.846785 2.401315 1.514888 2.454150 3.265358 10 H 3.854101 3.438054 2.281795 3.299818 4.127499 11 H 3.490635 3.684948 1.093940 2.181870 4.178972 12 H 2.181864 1.093940 3.684948 3.490632 2.479627 13 C 2.966428 2.538554 1.554120 2.526662 3.973489 14 H 3.963959 3.282396 2.172653 3.476107 4.912731 15 H 3.357503 3.289684 2.172806 2.759499 4.424333 16 C 2.526675 1.554118 2.538554 2.966432 3.479490 17 H 3.476119 2.172655 3.282384 3.963957 4.313108 18 H 2.759534 2.172807 3.289699 3.357527 3.741612 19 O 1.428419 2.499401 3.489998 2.365938 2.038794 20 O 2.365942 3.489974 2.499379 1.428421 3.094941 21 C 2.314321 3.367973 3.367990 2.314326 3.094777 22 H 2.934221 3.544379 3.544414 2.934235 3.879592 23 H 3.159122 4.357074 4.357083 3.159120 3.708300 6 7 8 9 10 6 H 0.000000 7 C 3.265382 0.000000 8 H 4.127513 1.087011 0.000000 9 C 2.736872 1.339613 2.144884 0.000000 10 H 3.315536 2.144883 2.552179 1.087011 0.000000 11 H 2.479646 3.342496 4.300478 2.184332 2.509826 12 H 4.178984 2.184331 2.509824 3.342494 4.300475 13 C 3.479490 2.872307 3.875198 2.483406 3.324000 14 H 4.313114 3.279393 4.134675 2.761313 3.336637 15 H 3.741580 3.865077 4.901976 3.432911 4.245062 16 C 3.973504 2.483408 3.324010 2.872289 3.875170 17 H 4.912743 2.761310 3.336649 3.279355 4.134617 18 H 4.424361 3.432914 4.245067 3.865072 4.901960 19 O 3.094903 3.758322 4.586145 4.146342 5.184228 20 O 2.038803 4.146324 5.184208 3.758320 4.586159 21 C 3.094762 4.471155 5.451744 4.471166 5.451765 22 H 3.879593 4.725699 5.724226 4.725711 5.724247 23 H 3.708270 5.469904 6.416119 5.469914 6.416140 11 12 13 14 15 11 H 0.000000 12 H 4.778222 0.000000 13 C 2.194891 3.499512 0.000000 14 H 2.500711 4.173250 1.094435 0.000000 15 H 2.512879 4.190955 1.094636 1.759244 0.000000 16 C 3.499508 2.194896 1.554765 2.197692 2.204244 17 H 4.173230 2.500730 2.197693 2.336085 2.931711 18 H 4.190967 2.512879 2.204242 2.931697 2.354348 19 O 4.338642 2.807809 3.503159 4.578044 3.497094 20 O 2.807799 4.338617 2.951623 3.950877 2.615138 21 C 3.941968 3.941938 3.296354 4.364021 2.878688 22 H 4.099224 4.099170 2.983476 3.953247 2.349698 23 H 4.818741 4.818723 4.363193 5.414124 3.840490 16 17 18 19 20 16 C 0.000000 17 H 1.094435 0.000000 18 H 1.094637 1.759240 0.000000 19 O 2.951693 3.950952 2.615244 0.000000 20 O 3.503121 4.578002 3.497076 2.289543 0.000000 21 C 3.296360 4.364030 2.878714 1.412124 1.412128 22 H 2.983469 3.953245 2.349694 2.073486 2.073478 23 H 4.363205 5.414141 3.840526 2.052569 2.052580 21 22 23 21 C 0.000000 22 H 1.102657 0.000000 23 H 1.096991 1.793733 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429416 -0.776884 -0.823556 2 6 0 0.797510 -1.295687 -0.028578 3 6 0 0.797525 1.295682 -0.028687 4 6 0 -0.429414 0.776828 -0.823612 5 1 0 -0.404020 -1.184111 -1.838846 6 1 0 -0.404052 1.183979 -1.838934 7 6 0 2.017709 -0.669844 -0.672257 8 1 0 2.822246 -1.276149 -1.080553 9 6 0 2.017726 0.669769 -0.672294 10 1 0 2.822286 1.276029 -1.080613 11 1 0 0.821794 2.389107 -0.051867 12 1 0 0.821762 -2.389114 -0.051677 13 6 0 0.705908 0.777442 1.433613 14 1 0 1.554415 1.168129 2.003865 15 1 0 -0.201567 1.177249 1.897157 16 6 0 0.705916 -0.777324 1.433679 17 1 0 1.554434 -1.167956 2.003953 18 1 0 -0.201545 -1.177099 1.897277 19 8 0 -1.687046 -1.144774 -0.254871 20 8 0 -1.687017 1.144768 -0.254895 21 6 0 -2.293026 0.000008 0.307584 22 1 0 -2.174348 0.000029 1.403836 23 1 0 -3.361524 0.000011 0.059183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116259 1.1797051 1.0812184 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 676.7339727006 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000006 -0.001518 -0.000005 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) = -500.584876148 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.000172458 -0.000356259 0.000056580 2 6 0.000164155 0.000129172 -0.000056248 3 6 0.000165433 -0.000129823 -0.000053487 4 6 -0.000171709 0.000356733 0.000058436 5 1 0.000000030 -0.000109010 -0.000044131 6 1 0.000000517 0.000109585 -0.000043549 7 6 -0.000076932 0.000006361 0.000007248 8 1 -0.000060570 0.000054590 0.000022779 9 6 -0.000078635 -0.000006137 0.000004040 10 1 -0.000061167 -0.000054402 0.000021569 11 1 -0.000028172 0.000069278 0.000037719 12 1 -0.000027931 -0.000069259 0.000038557 13 6 -0.000079346 -0.000174770 -0.000141999 14 1 0.000027770 0.000072043 0.000015406 15 1 -0.000135145 0.000009582 0.000079528 16 6 -0.000081280 0.000174772 -0.000141915 17 1 0.000028099 -0.000071988 0.000014906 18 1 -0.000135534 -0.000009679 0.000079339 19 8 0.000255721 -0.000256090 -0.000146436 20 8 0.000254364 0.000254339 -0.000148908 21 6 -0.000052377 0.000001242 0.000597641 22 1 0.000147544 -0.000000735 0.000008084 23 1 0.000117625 0.000000453 -0.000265159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597641 RMS 0.000143875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328682 RMS 0.000089194 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= -2.57D-05 DEPred=-3.12D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6332D-02 Trust test= 8.24D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01122 0.01281 0.01609 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04522 0.04929 0.04931 Eigenvalues --- 0.05187 0.05198 0.05730 0.06549 0.06889 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08129 Eigenvalues --- 0.08173 0.08871 0.09504 0.10262 0.10292 Eigenvalues --- 0.11818 0.11996 0.12223 0.14573 0.15987 Eigenvalues --- 0.16330 0.19028 0.21037 0.23983 0.24199 Eigenvalues --- 0.25492 0.25786 0.27741 0.27804 0.28331 Eigenvalues --- 0.30258 0.32556 0.32902 0.32939 0.32944 Eigenvalues --- 0.33053 0.33147 0.33156 0.33288 0.33480 Eigenvalues --- 0.33881 0.35268 0.36089 0.36217 0.36237 Eigenvalues --- 0.38313 0.39339 0.51068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82502445D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84452 0.16841 -0.01294 Iteration 1 RMS(Cart)= 0.00206812 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R2 2.93609 0.00033 -0.00044 0.00217 0.00173 2.93782 R3 2.06776 0.00008 -0.00030 0.00060 0.00030 2.06806 R4 2.69932 -0.00031 0.00017 -0.00078 -0.00060 2.69872 R5 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R6 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R7 2.93686 -0.00003 -0.00008 -0.00003 -0.00010 2.93675 R8 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R9 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R10 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R11 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R12 2.06776 0.00008 -0.00030 0.00060 0.00030 2.06806 R13 2.69932 -0.00031 0.00017 -0.00078 -0.00060 2.69872 R14 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R15 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R16 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R17 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R18 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R19 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R20 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R21 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R22 2.66853 0.00023 0.00009 0.00035 0.00043 2.66896 R23 2.66854 0.00023 0.00009 0.00034 0.00043 2.66897 R24 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R25 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07300 A1 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A2 1.90994 0.00006 0.00012 0.00026 0.00038 1.91032 A3 1.98907 -0.00018 -0.00092 -0.00030 -0.00122 1.98785 A4 1.95210 0.00000 0.00013 0.00084 0.00096 1.95306 A5 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A6 1.86920 0.00005 0.00034 -0.00003 0.00032 1.86951 A7 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85621 A8 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A9 1.90076 -0.00011 -0.00022 -0.00088 -0.00111 1.89966 A10 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A11 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A12 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A13 1.85580 0.00003 -0.00006 0.00048 0.00042 1.85622 A14 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A15 1.90075 -0.00011 -0.00022 -0.00087 -0.00110 1.89965 A16 1.96721 0.00003 -0.00029 0.00075 0.00047 1.96767 A17 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A18 1.93323 0.00000 0.00023 -0.00060 -0.00038 1.93285 A19 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A20 1.95210 0.00000 0.00013 0.00083 0.00096 1.95306 A21 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83115 A22 1.90996 0.00006 0.00012 0.00025 0.00037 1.91033 A23 1.98905 -0.00018 -0.00093 -0.00028 -0.00121 1.98784 A24 1.86920 0.00005 0.00034 -0.00003 0.00031 1.86952 A25 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A26 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A27 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A28 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A29 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A30 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A31 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A32 1.90236 0.00002 -0.00017 0.00038 0.00021 1.90258 A33 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A34 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A35 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A36 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A37 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A38 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A39 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A40 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A41 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A42 1.86680 0.00000 -0.00012 0.00008 -0.00003 1.86676 A43 1.90456 -0.00019 -0.00058 0.00033 -0.00025 1.90430 A44 1.90456 -0.00019 -0.00058 0.00033 -0.00025 1.90430 A45 1.89060 0.00017 0.00051 -0.00057 -0.00006 1.89054 A46 1.92817 -0.00003 0.00000 0.00035 0.00035 1.92852 A47 1.90476 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A48 1.92816 -0.00003 0.00000 0.00036 0.00036 1.92851 A49 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A50 1.90705 0.00022 0.00018 0.00149 0.00167 1.90873 D1 -0.97547 0.00003 -0.00003 0.00029 0.00026 -0.97521 D2 -3.10988 -0.00003 0.00031 -0.00083 -0.00052 -3.11040 D3 1.05226 0.00005 0.00014 0.00058 0.00072 1.05298 D4 1.17043 0.00006 0.00026 0.00127 0.00154 1.17197 D5 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96323 D6 -3.08503 0.00008 0.00043 0.00156 0.00200 -3.08304 D7 -3.02070 0.00005 0.00018 0.00123 0.00140 -3.01930 D8 1.12807 -0.00001 0.00052 0.00011 0.00063 1.12869 D9 -0.99298 0.00006 0.00035 0.00152 0.00186 -0.99112 D10 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D11 2.12074 0.00006 0.00031 0.00062 0.00093 2.12167 D12 -2.14197 0.00017 0.00092 0.00076 0.00168 -2.14029 D13 -2.12069 -0.00006 -0.00029 -0.00065 -0.00094 -2.12163 D14 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 D15 2.02051 0.00011 0.00062 0.00012 0.00074 2.02125 D16 2.14203 -0.00017 -0.00090 -0.00079 -0.00170 2.14033 D17 -2.02043 -0.00011 -0.00060 -0.00017 -0.00077 -2.02120 D18 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00003 D19 1.89293 -0.00010 -0.00047 -0.00200 -0.00246 1.89047 D20 -0.19832 -0.00003 -0.00022 -0.00113 -0.00135 -0.19966 D21 -2.27539 -0.00010 -0.00065 -0.00187 -0.00253 -2.27791 D22 -2.12788 -0.00003 -0.00029 0.00051 0.00022 -2.12766 D23 1.02910 -0.00001 -0.00006 -0.00001 -0.00006 1.02903 D24 -0.02444 0.00001 -0.00042 0.00108 0.00066 -0.02378 D25 3.13254 0.00003 -0.00019 0.00056 0.00038 3.13292 D26 2.11729 0.00006 -0.00013 0.00109 0.00096 2.11825 D27 -1.00891 0.00009 0.00010 0.00057 0.00067 -1.00824 D28 -1.05163 -0.00008 -0.00006 -0.00089 -0.00095 -1.05258 D29 3.11130 -0.00006 -0.00042 -0.00086 -0.00127 3.11002 D30 1.07955 -0.00006 -0.00029 -0.00088 -0.00117 1.07838 D31 0.95700 -0.00008 -0.00010 -0.00056 -0.00066 0.95634 D32 -1.16326 -0.00006 -0.00046 -0.00053 -0.00099 -1.16425 D33 3.08818 -0.00005 -0.00033 -0.00055 -0.00088 3.08730 D34 3.11935 0.00000 -0.00013 0.00026 0.00013 3.11948 D35 0.99909 0.00001 -0.00049 0.00029 -0.00020 0.99889 D36 -1.03266 0.00002 -0.00036 0.00027 -0.00009 -1.03275 D37 0.97544 -0.00003 0.00003 -0.00028 -0.00025 0.97518 D38 -1.17047 -0.00006 -0.00027 -0.00125 -0.00152 -1.17199 D39 3.02066 -0.00005 -0.00018 -0.00120 -0.00139 3.01927 D40 3.10987 0.00003 -0.00032 0.00083 0.00051 3.11038 D41 0.96397 0.00000 -0.00062 -0.00014 -0.00076 0.96321 D42 -1.12809 0.00001 -0.00053 -0.00009 -0.00062 -1.12871 D43 -1.05228 -0.00005 -0.00014 -0.00057 -0.00071 -1.05300 D44 3.08500 -0.00008 -0.00044 -0.00154 -0.00199 3.08301 D45 0.99294 -0.00006 -0.00035 -0.00149 -0.00185 0.99109 D46 -1.02905 0.00000 0.00004 -0.00001 0.00003 -1.02903 D47 2.12792 0.00003 0.00028 -0.00052 -0.00024 2.12768 D48 -3.13252 -0.00003 0.00017 -0.00057 -0.00040 -3.13292 D49 0.02445 -0.00001 0.00041 -0.00107 -0.00067 0.02378 D50 1.00895 -0.00009 -0.00012 -0.00058 -0.00070 1.00824 D51 -2.11727 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D52 -3.11127 0.00006 0.00042 0.00083 0.00125 -3.11002 D53 -1.07952 0.00006 0.00029 0.00085 0.00114 -1.07838 D54 1.05166 0.00008 0.00005 0.00086 0.00092 1.05258 D55 1.16328 0.00006 0.00046 0.00050 0.00096 1.16425 D56 -3.08816 0.00005 0.00033 0.00053 0.00086 -3.08730 D57 -0.95697 0.00008 0.00010 0.00054 0.00063 -0.95634 D58 -0.99907 -0.00001 0.00049 -0.00032 0.00017 -0.99890 D59 1.03268 -0.00002 0.00036 -0.00030 0.00007 1.03275 D60 -3.11932 0.00000 0.00013 -0.00029 -0.00016 -3.11948 D61 0.19824 0.00003 0.00020 0.00117 0.00138 0.19962 D62 -1.89299 0.00010 0.00045 0.00203 0.00248 -1.89051 D63 2.27531 0.00010 0.00064 0.00192 0.00255 2.27786 D64 -0.00003 0.00000 0.00001 0.00001 0.00003 0.00000 D65 3.12580 -0.00003 -0.00024 0.00054 0.00030 3.12611 D66 -3.12585 0.00003 0.00026 -0.00053 -0.00027 -3.12612 D67 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D68 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 D69 2.09995 -0.00004 0.00035 -0.00043 -0.00008 2.09987 D70 -2.10566 -0.00004 0.00029 -0.00038 -0.00009 -2.10575 D71 -2.09999 0.00004 -0.00034 0.00046 0.00012 -2.09987 D72 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D73 2.07756 -0.00001 -0.00006 0.00007 0.00001 2.07757 D74 2.10562 0.00004 -0.00029 0.00041 0.00013 2.10575 D75 -2.07759 0.00001 0.00006 -0.00003 0.00003 -2.07757 D76 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D77 0.33111 0.00008 0.00047 0.00186 0.00233 0.33344 D78 -1.78303 0.00003 0.00015 0.00156 0.00171 -1.78131 D79 2.40303 -0.00011 0.00015 0.00004 0.00019 2.40321 D80 -0.33108 -0.00008 -0.00046 -0.00188 -0.00234 -0.33342 D81 1.78307 -0.00003 -0.00014 -0.00159 -0.00173 1.78134 D82 -2.40299 0.00011 -0.00014 -0.00006 -0.00020 -2.40319 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012643 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-3.883185D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432915 -0.777330 -0.824066 2 6 0 0.791911 -1.295734 -0.025867 3 6 0 0.791949 1.295693 -0.025910 4 6 0 -0.432899 0.777299 -0.824081 5 1 0 -0.405807 -1.185568 -1.839079 6 1 0 -0.405806 1.185514 -1.839103 7 6 0 2.013852 -0.669810 -0.665641 8 1 0 2.819559 -1.275820 -1.071717 9 6 0 2.013871 0.669713 -0.665662 10 1 0 2.819601 1.275686 -1.071749 11 1 0 0.816143 2.389265 -0.048467 12 1 0 0.816073 -2.389307 -0.048392 13 6 0 0.694364 0.777310 1.435895 14 1 0 1.540545 1.168394 2.009493 15 1 0 -0.215249 1.176866 1.895999 16 6 0 0.694341 -0.777300 1.435919 17 1 0 1.540508 -1.168392 2.009531 18 1 0 -0.215284 -1.176814 1.896039 19 8 0 -1.690856 -1.144926 -0.256676 20 8 0 -1.690815 1.144935 -0.256661 21 6 0 -2.296198 0.000010 0.306725 22 1 0 -2.176776 0.000007 1.402987 23 1 0 -3.364439 0.000027 0.057256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551149 0.000000 3 C 2.536686 2.591427 0.000000 4 C 1.554629 2.536685 1.551149 0.000000 5 H 1.094369 2.175868 3.298312 2.209932 0.000000 6 H 2.209930 3.298324 2.175874 1.094369 2.371082 7 C 2.454247 1.514672 2.401146 2.847071 2.738195 8 H 3.299760 2.281569 3.437673 3.854232 3.316621 9 C 2.847067 2.401146 1.514671 2.454253 3.267081 10 H 3.854230 3.437673 2.281568 3.299771 4.129143 11 H 3.491279 3.685148 1.094072 2.181770 4.180776 12 H 2.181768 1.094072 3.685148 3.491278 2.479624 13 C 2.965652 2.538459 1.554064 2.525512 3.973502 14 H 3.963514 3.282540 2.172433 3.475137 4.913342 15 H 3.356340 3.289634 2.173086 2.757873 4.423598 16 C 2.525517 1.554063 2.538458 2.965644 3.478881 17 H 3.475141 2.172432 3.282541 3.963509 4.312799 18 H 2.757883 2.173087 3.289635 3.356332 3.739984 19 O 1.428101 2.498028 3.489154 2.366295 2.038872 20 O 2.366298 3.489135 2.498018 1.428101 3.096213 21 C 2.314038 3.365411 3.365427 2.314041 3.095747 22 H 2.933440 3.540292 3.540322 2.933448 3.879808 23 H 3.158298 4.354440 4.354450 3.158296 3.708804 6 7 8 9 10 6 H 0.000000 7 C 3.267106 0.000000 8 H 4.129168 1.086881 0.000000 9 C 2.738221 1.339522 2.144554 0.000000 10 H 3.316657 2.144553 2.551506 1.086881 0.000000 11 H 2.479628 3.342656 4.300415 2.184569 2.510181 12 H 4.180787 2.184569 2.510180 3.342655 4.300414 13 C 3.478882 2.872569 3.875553 2.483791 3.324649 14 H 4.312803 3.280146 4.135688 2.762096 3.337896 15 H 3.739970 3.865372 4.902354 3.433408 4.245893 16 C 3.973503 2.483791 3.324653 2.872569 3.875550 17 H 4.913349 2.762098 3.337904 3.280147 4.135685 18 H 4.423593 3.433410 4.245898 3.865373 4.902352 19 O 3.096187 3.757372 4.585332 4.145502 5.183428 20 O 2.038876 4.145494 5.183421 3.757369 4.585337 21 C 3.095736 4.468857 5.449662 4.468863 5.449674 22 H 3.879808 4.721148 5.719725 4.721159 5.719743 23 H 3.708782 5.467840 6.414375 5.467844 6.414383 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194666 3.499341 0.000000 14 H 2.500097 4.173367 1.094524 0.000000 15 H 2.512893 4.190689 1.094869 1.759478 0.000000 16 C 3.499339 2.194667 1.554610 2.197902 2.204040 17 H 4.173367 2.500097 2.197902 2.336787 2.931861 18 H 4.190688 2.512897 2.204040 2.931861 2.353680 19 O 4.338076 2.806521 3.499866 4.574814 3.493157 20 O 2.806518 4.338057 2.947707 3.946858 2.610031 21 C 3.939717 3.939693 3.289785 4.357193 2.870737 22 H 4.095466 4.095420 2.974681 3.943532 2.340010 23 H 4.816317 4.816302 4.356455 5.406956 3.831883 16 17 18 19 20 16 C 0.000000 17 H 1.094524 0.000000 18 H 1.094869 1.759476 0.000000 19 O 2.947743 3.946892 2.610079 0.000000 20 O 3.499826 4.574775 3.493112 2.289862 0.000000 21 C 3.289774 4.357181 2.870720 1.412353 1.412356 22 H 2.974659 3.943507 2.339969 2.073999 2.073994 23 H 4.356448 5.406948 3.831873 2.051914 2.051920 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096984 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428306 -0.777331 -0.825155 2 6 0 0.797434 -1.295716 -0.028348 3 6 0 0.797451 1.295711 -0.028419 4 6 0 -0.428303 0.777298 -0.825186 5 1 0 -0.402352 -1.185580 -1.840193 6 1 0 -0.402370 1.185502 -1.840243 7 6 0 2.018639 -0.669789 -0.669522 8 1 0 2.823888 -1.275797 -1.076510 9 6 0 2.018648 0.669733 -0.669557 10 1 0 2.823909 1.275709 -1.076570 11 1 0 0.821611 2.389283 -0.051016 12 1 0 0.821579 -2.389289 -0.050888 13 6 0 0.701538 0.777343 1.433502 14 1 0 1.548369 1.168440 2.006130 15 1 0 -0.207553 1.176897 1.894639 16 6 0 0.701527 -0.777267 1.433543 17 1 0 1.548351 -1.168346 2.006194 18 1 0 -0.207569 -1.176783 1.894705 19 8 0 -1.685595 -1.144931 -0.256326 20 8 0 -1.685573 1.144931 -0.256336 21 6 0 -2.290304 0.000007 0.307753 22 1 0 -2.169631 0.000017 1.403878 23 1 0 -3.358829 0.000012 0.059503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115101 1.1809855 1.0821725 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 676.8650084868 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000587 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) = -500.584879981 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 -0.000052848 -0.000087943 -0.000019365 2 6 0.000071464 0.000032745 -0.000027104 3 6 0.000071457 -0.000033118 -0.000026186 4 6 -0.000052705 0.000088385 -0.000018953 5 1 -0.000019581 0.000013831 0.000027569 6 1 -0.000019333 -0.000013412 0.000027747 7 6 -0.000069716 -0.000046403 0.000038310 8 1 -0.000000464 -0.000008608 -0.000004282 9 6 -0.000069508 0.000046259 0.000038170 10 1 -0.000000667 0.000008672 -0.000004741 11 1 -0.000000250 -0.000013249 0.000003627 12 1 -0.000000238 0.000013309 0.000003872 13 6 0.000002923 -0.000059437 0.000021476 14 1 -0.000010318 0.000010782 0.000020276 15 1 0.000043082 0.000008669 -0.000009693 16 6 0.000002670 0.000059460 0.000022220 17 1 -0.000010283 -0.000010754 0.000020190 18 1 0.000043159 -0.000008716 -0.000009940 19 8 0.000072421 -0.000089723 -0.000083773 20 8 0.000071694 0.000088514 -0.000084925 21 6 -0.000226290 0.000000949 0.000207273 22 1 0.000059653 -0.000000377 -0.000115698 23 1 0.000093678 0.000000166 -0.000026071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226290 RMS 0.000057764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109343 RMS 0.000024740 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= -3.83D-06 DEPred=-3.88D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2883D-02 Trust test= 9.87D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01256 0.01609 Eigenvalues --- 0.01827 0.01994 0.02974 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05828 0.06550 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08772 0.08869 0.09291 0.10261 0.10339 Eigenvalues --- 0.11814 0.11993 0.12223 0.14565 0.15988 Eigenvalues --- 0.16320 0.19028 0.20660 0.23359 0.24196 Eigenvalues --- 0.25471 0.25785 0.27740 0.27805 0.28786 Eigenvalues --- 0.29795 0.32397 0.32902 0.32934 0.32940 Eigenvalues --- 0.33153 0.33156 0.33288 0.33355 0.33850 Eigenvalues --- 0.34711 0.35322 0.36085 0.36217 0.36705 Eigenvalues --- 0.37076 0.39335 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00057562D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01538 -0.01542 -0.00784 0.00788 Iteration 1 RMS(Cart)= 0.00021751 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R2 2.93782 0.00007 -0.00001 0.00034 0.00033 2.93816 R3 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R4 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R5 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R10 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R11 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R12 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R13 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R14 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R15 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R16 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R17 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R18 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R19 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R20 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R21 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R23 2.66897 0.00009 0.00013 0.00019 0.00031 2.66928 R24 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R25 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 A1 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A2 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A3 1.98785 0.00001 0.00001 0.00011 0.00011 1.98796 A4 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A5 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A6 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A7 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A8 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A9 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89989 A10 1.96767 0.00000 -0.00002 0.00002 0.00001 1.96768 A11 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A12 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A13 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85614 A14 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A15 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A16 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A17 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A18 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93276 A19 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A20 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A21 1.83115 0.00002 0.00002 0.00003 0.00005 1.83119 A22 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A23 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A24 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A25 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A26 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A27 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A28 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A29 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A30 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A31 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A32 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A33 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A34 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A35 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A36 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A37 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A38 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A39 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A40 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A41 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A42 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A44 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A45 1.89054 0.00000 -0.00004 0.00003 -0.00001 1.89052 A46 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A47 1.90358 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A48 1.92851 -0.00002 -0.00004 -0.00018 -0.00022 1.92829 A49 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A50 1.90873 0.00006 0.00027 0.00047 0.00074 1.90946 D1 -0.97521 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D2 -3.11040 0.00000 0.00000 -0.00005 -0.00005 -3.11045 D3 1.05298 -0.00001 0.00002 -0.00008 -0.00005 1.05292 D4 1.17197 -0.00001 0.00009 -0.00018 -0.00010 1.17187 D5 -0.96323 0.00000 0.00009 -0.00013 -0.00004 -0.96327 D6 -3.08304 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D7 -3.01930 -0.00002 -0.00002 -0.00014 -0.00016 -3.01946 D8 1.12869 -0.00001 -0.00002 -0.00008 -0.00010 1.12859 D9 -0.99112 -0.00002 0.00001 -0.00011 -0.00011 -0.99122 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 2.12167 0.00000 0.00006 0.00000 0.00006 2.12173 D12 -2.14029 -0.00001 -0.00001 -0.00010 -0.00011 -2.14040 D13 -2.12163 0.00000 -0.00006 -0.00002 -0.00008 -2.12171 D14 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D15 2.02125 -0.00001 -0.00007 -0.00012 -0.00019 2.02107 D16 2.14033 0.00001 0.00001 0.00008 0.00009 2.14042 D17 -2.02120 0.00001 0.00007 0.00009 0.00016 -2.02104 D18 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 1.89047 -0.00001 0.00003 -0.00033 -0.00030 1.89017 D20 -0.19966 0.00000 0.00003 -0.00028 -0.00025 -0.19992 D21 -2.27791 0.00000 -0.00001 -0.00019 -0.00020 -2.27811 D22 -2.12766 0.00002 0.00004 0.00027 0.00031 -2.12735 D23 1.02903 0.00002 0.00000 0.00020 0.00019 1.02923 D24 -0.02378 0.00000 0.00005 0.00017 0.00022 -0.02355 D25 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D26 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D27 -1.00824 -0.00001 -0.00002 -0.00002 -0.00004 -1.00828 D28 -1.05258 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D29 3.11002 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D30 1.07838 0.00001 0.00003 0.00007 0.00010 1.07848 D31 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D32 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D33 3.08730 0.00001 0.00008 0.00005 0.00013 3.08742 D34 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D35 0.99889 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D36 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D37 0.97518 0.00000 0.00000 0.00012 0.00012 0.97530 D38 -1.17199 0.00001 -0.00009 0.00020 0.00011 -1.17188 D39 3.01927 0.00002 0.00002 0.00015 0.00017 3.01944 D40 3.11038 0.00000 0.00000 0.00005 0.00005 3.11044 D41 0.96321 0.00000 -0.00009 0.00013 0.00005 0.96326 D42 -1.12871 0.00001 0.00002 0.00009 0.00011 -1.12860 D43 -1.05300 0.00001 -0.00002 0.00009 0.00007 -1.05293 D44 3.08301 0.00001 -0.00011 0.00017 0.00006 3.08307 D45 0.99109 0.00002 -0.00001 0.00012 0.00012 0.99121 D46 -1.02903 -0.00002 0.00000 -0.00021 -0.00020 -1.02923 D47 2.12768 -0.00002 -0.00005 -0.00028 -0.00033 2.12735 D48 -3.13292 0.00000 0.00000 -0.00011 -0.00011 -3.13302 D49 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D50 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D51 -2.11824 0.00001 -0.00003 -0.00006 -0.00010 -2.11834 D52 -3.11002 0.00001 0.00002 0.00013 0.00016 -3.10987 D53 -1.07838 -0.00001 -0.00002 -0.00008 -0.00010 -1.07848 D54 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05258 D55 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D56 -3.08730 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D57 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D58 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D59 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D60 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D61 0.19962 0.00000 -0.00003 0.00030 0.00028 0.19989 D62 -1.89051 0.00001 -0.00003 0.00035 0.00032 -1.89019 D63 2.27786 0.00000 0.00001 0.00021 0.00022 2.27809 D64 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D65 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D66 -3.12612 0.00000 -0.00005 -0.00007 -0.00012 -3.12624 D67 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10004 D70 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10574 D71 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D74 2.10575 0.00000 0.00006 -0.00007 0.00000 2.10574 D75 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33344 0.00000 -0.00006 0.00050 0.00044 0.33388 D78 -1.78131 0.00004 0.00004 0.00082 0.00087 -1.78045 D79 2.40321 -0.00002 -0.00021 0.00040 0.00019 2.40340 D80 -0.33342 0.00000 0.00006 -0.00051 -0.00045 -0.33387 D81 1.78134 -0.00004 -0.00004 -0.00083 -0.00088 1.78046 D82 -2.40319 0.00002 0.00021 -0.00041 -0.00020 -2.40339 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001376 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-2.345973D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5546 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4281 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5147 -DE/DX = -0.0001 ! ! R6 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5147 -DE/DX = -0.0001 ! ! R10 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0944 -DE/DX = 0.0 ! ! R13 R(4,20) 1.4281 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3395 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0945 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0949 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0945 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0949 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 109.5241 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4535 -DE/DX = 0.0 ! ! A3 A(2,1,19) 113.8954 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.9024 -DE/DX = 0.0 ! ! A5 A(4,1,19) 104.9167 -DE/DX = 0.0 ! ! A6 A(5,1,19) 107.1152 -DE/DX = 0.0 ! ! A7 A(1,2,7) 106.3533 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.9316 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.8423 -DE/DX = 0.0 ! ! A10 A(7,2,12) 112.7394 -DE/DX = 0.0 ! ! A11 A(7,2,16) 108.0651 -DE/DX = 0.0 ! ! A12 A(12,2,16) 110.7444 -DE/DX = 0.0 ! ! A13 A(4,3,9) 106.3537 -DE/DX = 0.0 ! ! A14 A(4,3,11) 109.9317 -DE/DX = 0.0 ! ! A15 A(4,3,13) 108.8419 -DE/DX = 0.0 ! ! A16 A(9,3,11) 112.7394 -DE/DX = 0.0 ! ! A17 A(9,3,13) 108.0651 -DE/DX = 0.0 ! ! A18 A(11,3,13) 110.7442 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.5241 -DE/DX = 0.0 ! ! A20 A(1,4,6) 111.9022 -DE/DX = 0.0 ! ! A21 A(1,4,20) 104.9169 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.4539 -DE/DX = 0.0 ! ! A23 A(3,4,20) 113.8946 -DE/DX = 0.0 ! ! A24 A(6,4,20) 107.1154 -DE/DX = 0.0 ! ! A25 A(2,7,8) 121.6975 -DE/DX = 0.0 ! ! A26 A(2,7,9) 114.4097 -DE/DX = 0.0 ! ! A27 A(8,7,9) 123.8866 -DE/DX = 0.0 ! ! A28 A(3,9,7) 114.4098 -DE/DX = 0.0 ! ! A29 A(3,9,10) 121.6975 -DE/DX = 0.0 ! ! A30 A(7,9,10) 123.8866 -DE/DX = 0.0 ! ! A31 A(3,13,14) 108.9788 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.0096 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4863 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9577 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9353 -DE/DX = 0.0 ! ! A36 A(15,13,16) 111.4024 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4864 -DE/DX = 0.0 ! ! A38 A(2,16,17) 108.9788 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.0098 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9353 -DE/DX = 0.0 ! ! A41 A(13,16,18) 111.4024 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9575 -DE/DX = 0.0 ! ! A43 A(1,19,21) 109.1086 -DE/DX = 0.0 ! ! A44 A(4,20,21) 109.1086 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3198 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4962 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0668 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4956 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0671 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3619 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -55.8751 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.2128 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 60.3312 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 67.1487 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -55.1889 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -176.645 -DE/DX = 0.0 ! ! D7 D(19,1,2,7) -172.993 -DE/DX = 0.0 ! ! D8 D(19,1,2,12) 64.6694 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -56.7867 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0008 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 121.5626 -DE/DX = 0.0 ! ! D12 D(2,1,4,20) -122.6295 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -121.5604 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0013 -DE/DX = 0.0 ! ! D15 D(5,1,4,20) 115.8093 -DE/DX = 0.0 ! ! D16 D(19,1,4,3) 122.632 -DE/DX = 0.0 ! ! D17 D(19,1,4,6) -115.8063 -DE/DX = 0.0 ! ! D18 D(19,1,4,20) 0.0017 -DE/DX = 0.0 ! ! D19 D(2,1,19,21) 108.3159 -DE/DX = 0.0 ! ! D20 D(4,1,19,21) -11.4399 -DE/DX = 0.0 ! ! D21 D(5,1,19,21) -130.5148 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -121.9059 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 58.9593 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) -1.3624 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 179.5028 -DE/DX = 0.0 ! ! D26 D(16,2,7,8) 121.3669 -DE/DX = 0.0 ! ! D27 D(16,2,7,9) -57.7679 -DE/DX = 0.0 ! ! D28 D(1,2,16,13) -60.3083 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 178.1912 -DE/DX = 0.0 ! ! D30 D(1,2,16,18) 61.7867 -DE/DX = 0.0 ! ! D31 D(7,2,16,13) 54.794 -DE/DX = 0.0 ! ! D32 D(7,2,16,17) -66.7065 -DE/DX = 0.0 ! ! D33 D(7,2,16,18) 176.889 -DE/DX = 0.0 ! ! D34 D(12,2,16,13) 178.733 -DE/DX = 0.0 ! ! D35 D(12,2,16,17) 57.2324 -DE/DX = 0.0 ! ! D36 D(12,2,16,18) -59.172 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 55.8739 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) -67.1501 -DE/DX = 0.0 ! ! D39 D(9,3,4,20) 172.9915 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 178.2119 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) 55.1879 -DE/DX = 0.0 ! ! D42 D(11,3,4,20) -64.6705 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -60.3324 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) 176.6437 -DE/DX = 0.0 ! ! D45 D(13,3,4,20) 56.7852 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -58.9588 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 121.9068 -DE/DX = 0.0 ! ! D48 D(11,3,9,7) -179.5029 -DE/DX = 0.0 ! ! D49 D(11,3,9,10) 1.3628 -DE/DX = 0.0 ! ! D50 D(13,3,9,7) 57.7681 -DE/DX = 0.0 ! ! D51 D(13,3,9,10) -121.3663 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -178.1911 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) -61.7865 -DE/DX = 0.0 ! ! D54 D(4,3,13,16) 60.3084 -DE/DX = 0.0 ! ! D55 D(9,3,13,14) 66.7063 -DE/DX = 0.0 ! ! D56 D(9,3,13,15) -176.8891 -DE/DX = 0.0 ! ! D57 D(9,3,13,16) -54.7942 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -57.2326 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) 59.1721 -DE/DX = 0.0 ! ! D60 D(11,3,13,16) -178.733 -DE/DX = 0.0 ! ! D61 D(1,4,20,21) 11.4371 -DE/DX = 0.0 ! ! D62 D(3,4,20,21) -108.3184 -DE/DX = 0.0 ! ! D63 D(6,4,20,21) 130.512 -DE/DX = 0.0 ! ! D64 D(2,7,9,3) -0.0001 -DE/DX = 0.0 ! ! D65 D(2,7,9,10) 179.1127 -DE/DX = 0.0 ! ! D66 D(8,7,9,3) -179.1133 -DE/DX = 0.0 ! ! D67 D(8,7,9,10) -0.0006 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.3138 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.6506 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.3136 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0001 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0357 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.6505 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.0358 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0002 -DE/DX = 0.0 ! ! D77 D(1,19,21,20) 19.1046 -DE/DX = 0.0 ! ! D78 D(1,19,21,22) -102.0618 -DE/DX = 0.0 ! ! D79 D(1,19,21,23) 137.6941 -DE/DX = 0.0 ! ! D80 D(4,20,21,19) -19.1034 -DE/DX = 0.0 ! ! D81 D(4,20,21,22) 102.0633 -DE/DX = 0.0 ! ! D82 D(4,20,21,23) -137.6927 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432915 -0.777330 -0.824066 2 6 0 0.791911 -1.295734 -0.025867 3 6 0 0.791949 1.295693 -0.025910 4 6 0 -0.432899 0.777299 -0.824081 5 1 0 -0.405807 -1.185568 -1.839079 6 1 0 -0.405806 1.185514 -1.839103 7 6 0 2.013852 -0.669810 -0.665641 8 1 0 2.819559 -1.275820 -1.071717 9 6 0 2.013871 0.669713 -0.665662 10 1 0 2.819601 1.275686 -1.071749 11 1 0 0.816143 2.389265 -0.048467 12 1 0 0.816073 -2.389307 -0.048392 13 6 0 0.694364 0.777310 1.435895 14 1 0 1.540545 1.168394 2.009493 15 1 0 -0.215249 1.176866 1.895999 16 6 0 0.694341 -0.777300 1.435919 17 1 0 1.540508 -1.168392 2.009531 18 1 0 -0.215284 -1.176814 1.896039 19 8 0 -1.690856 -1.144926 -0.256676 20 8 0 -1.690815 1.144935 -0.256661 21 6 0 -2.296198 0.000010 0.306725 22 1 0 -2.176776 0.000007 1.402987 23 1 0 -3.364439 0.000027 0.057256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551149 0.000000 3 C 2.536686 2.591427 0.000000 4 C 1.554629 2.536685 1.551149 0.000000 5 H 1.094369 2.175868 3.298312 2.209932 0.000000 6 H 2.209930 3.298324 2.175874 1.094369 2.371082 7 C 2.454247 1.514672 2.401146 2.847071 2.738195 8 H 3.299760 2.281569 3.437673 3.854232 3.316621 9 C 2.847067 2.401146 1.514671 2.454253 3.267081 10 H 3.854230 3.437673 2.281568 3.299771 4.129143 11 H 3.491279 3.685148 1.094072 2.181770 4.180776 12 H 2.181768 1.094072 3.685148 3.491278 2.479624 13 C 2.965652 2.538459 1.554064 2.525512 3.973502 14 H 3.963514 3.282540 2.172433 3.475137 4.913342 15 H 3.356340 3.289634 2.173086 2.757873 4.423598 16 C 2.525517 1.554063 2.538458 2.965644 3.478881 17 H 3.475141 2.172432 3.282541 3.963509 4.312799 18 H 2.757883 2.173087 3.289635 3.356332 3.739984 19 O 1.428101 2.498028 3.489154 2.366295 2.038872 20 O 2.366298 3.489135 2.498018 1.428101 3.096213 21 C 2.314038 3.365411 3.365427 2.314041 3.095747 22 H 2.933440 3.540292 3.540322 2.933448 3.879808 23 H 3.158298 4.354440 4.354450 3.158296 3.708804 6 7 8 9 10 6 H 0.000000 7 C 3.267106 0.000000 8 H 4.129168 1.086881 0.000000 9 C 2.738221 1.339522 2.144554 0.000000 10 H 3.316657 2.144553 2.551506 1.086881 0.000000 11 H 2.479628 3.342656 4.300415 2.184569 2.510181 12 H 4.180787 2.184569 2.510180 3.342655 4.300414 13 C 3.478882 2.872569 3.875553 2.483791 3.324649 14 H 4.312803 3.280146 4.135688 2.762096 3.337896 15 H 3.739970 3.865372 4.902354 3.433408 4.245893 16 C 3.973503 2.483791 3.324653 2.872569 3.875550 17 H 4.913349 2.762098 3.337904 3.280147 4.135685 18 H 4.423593 3.433410 4.245898 3.865373 4.902352 19 O 3.096187 3.757372 4.585332 4.145502 5.183428 20 O 2.038876 4.145494 5.183421 3.757369 4.585337 21 C 3.095736 4.468857 5.449662 4.468863 5.449674 22 H 3.879808 4.721148 5.719725 4.721159 5.719743 23 H 3.708782 5.467840 6.414375 5.467844 6.414383 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194666 3.499341 0.000000 14 H 2.500097 4.173367 1.094524 0.000000 15 H 2.512893 4.190689 1.094869 1.759478 0.000000 16 C 3.499339 2.194667 1.554610 2.197902 2.204040 17 H 4.173367 2.500097 2.197902 2.336787 2.931861 18 H 4.190688 2.512897 2.204040 2.931861 2.353680 19 O 4.338076 2.806521 3.499866 4.574814 3.493157 20 O 2.806518 4.338057 2.947707 3.946858 2.610031 21 C 3.939717 3.939693 3.289785 4.357193 2.870737 22 H 4.095466 4.095420 2.974681 3.943532 2.340010 23 H 4.816317 4.816302 4.356455 5.406956 3.831883 16 17 18 19 20 16 C 0.000000 17 H 1.094524 0.000000 18 H 1.094869 1.759476 0.000000 19 O 2.947743 3.946892 2.610079 0.000000 20 O 3.499826 4.574775 3.493112 2.289862 0.000000 21 C 3.289774 4.357181 2.870720 1.412353 1.412356 22 H 2.974659 3.943507 2.339969 2.073999 2.073994 23 H 4.356448 5.406948 3.831873 2.051914 2.051920 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096984 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428306 -0.777331 -0.825155 2 6 0 0.797434 -1.295716 -0.028348 3 6 0 0.797451 1.295711 -0.028419 4 6 0 -0.428303 0.777298 -0.825186 5 1 0 -0.402352 -1.185580 -1.840193 6 1 0 -0.402370 1.185502 -1.840243 7 6 0 2.018639 -0.669789 -0.669522 8 1 0 2.823888 -1.275797 -1.076510 9 6 0 2.018648 0.669733 -0.669557 10 1 0 2.823909 1.275709 -1.076570 11 1 0 0.821611 2.389283 -0.051016 12 1 0 0.821579 -2.389289 -0.050888 13 6 0 0.701538 0.777343 1.433502 14 1 0 1.548369 1.168440 2.006130 15 1 0 -0.207553 1.176897 1.894639 16 6 0 0.701527 -0.777267 1.433543 17 1 0 1.548351 -1.168346 2.006194 18 1 0 -0.207569 -1.176783 1.894705 19 8 0 -1.685595 -1.144931 -0.256326 20 8 0 -1.685573 1.144931 -0.256336 21 6 0 -2.290304 0.000007 0.307753 22 1 0 -2.169631 0.000017 1.403878 23 1 0 -3.358829 0.000012 0.059503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115101 1.1809855 1.0821725 ********************************************************************** 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 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01867 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895961 0.347116 -0.048201 0.330848 0.375349 -0.036498 2 C 0.347116 5.070549 0.009581 -0.048201 -0.063394 0.003266 3 C -0.048201 0.009581 5.070547 0.347116 0.003266 -0.063393 4 C 0.330848 -0.048201 0.347116 4.895964 -0.036497 0.375348 5 H 0.375349 -0.063394 0.003266 -0.036497 0.615009 -0.006017 6 H -0.036498 0.003266 -0.063393 0.375348 -0.006017 0.615010 7 C -0.033693 0.345815 -0.051475 -0.017402 0.002431 0.001584 8 H 0.002220 -0.041981 0.005506 0.000008 0.000333 0.000010 9 C -0.017402 -0.051474 0.345817 -0.033692 0.001584 0.002431 10 H 0.000008 0.005506 -0.041981 0.002220 0.000010 0.000333 11 H 0.005516 -0.000011 0.370090 -0.036973 -0.000168 -0.004994 12 H -0.036973 0.370090 -0.000011 0.005517 -0.004994 -0.000168 13 C -0.024581 -0.039856 0.345633 -0.025786 0.000110 0.006121 14 H 0.000201 0.001613 -0.030500 0.004510 0.000008 -0.000159 15 H 0.002526 0.001503 -0.033509 -0.009895 -0.000040 0.000255 16 C -0.025785 0.345633 -0.039856 -0.024581 0.006121 0.000110 17 H 0.004510 -0.030500 0.001613 0.000201 -0.000159 0.000008 18 H -0.009894 -0.033509 0.001503 0.002526 0.000255 -0.000040 19 O 0.227049 -0.045175 -0.001098 -0.032038 -0.042461 0.002697 20 O -0.032037 -0.001099 -0.045177 0.227048 0.002697 -0.042461 21 C -0.057771 0.001076 0.001076 -0.057771 0.005694 0.005694 22 H 0.002012 0.002675 0.002675 0.002013 -0.000608 -0.000608 23 H 0.002830 -0.000426 -0.000426 0.002830 0.000248 0.000248 7 8 9 10 11 12 1 C -0.033693 0.002220 -0.017402 0.000008 0.005516 -0.036973 2 C 0.345815 -0.041981 -0.051474 0.005506 -0.000011 0.370090 3 C -0.051475 0.005506 0.345817 -0.041981 0.370090 -0.000011 4 C -0.017402 0.000008 -0.033692 0.002220 -0.036973 0.005517 5 H 0.002431 0.000333 0.001584 0.000010 -0.000168 -0.004994 6 H 0.001584 0.000010 0.002431 0.000333 -0.004994 -0.000168 7 C 4.978399 0.366283 0.654522 -0.047069 0.006776 -0.035311 8 H 0.366283 0.592960 -0.047069 -0.006582 -0.000131 -0.005881 9 C 0.654522 -0.047069 4.978395 0.366283 -0.035311 0.006776 10 H -0.047069 -0.006582 0.366283 0.592960 -0.005881 -0.000131 11 H 0.006776 -0.000131 -0.035311 -0.005881 0.610101 0.000000 12 H -0.035311 -0.005881 0.006776 -0.000131 0.000000 0.610101 13 C -0.033367 -0.000176 -0.025715 0.003483 -0.040577 0.005162 14 H 0.002125 -0.000003 -0.004798 0.000493 -0.002393 -0.000145 15 H 0.000880 0.000019 0.005132 -0.000181 -0.001200 -0.000134 16 C -0.025714 0.003483 -0.033367 -0.000176 0.005162 -0.040577 17 H -0.004798 0.000493 0.002125 -0.000003 -0.000145 -0.002393 18 H 0.005132 -0.000181 0.000880 0.000019 -0.000134 -0.001200 19 O 0.002474 -0.000051 0.000846 0.000003 -0.000074 0.000839 20 O 0.000846 0.000003 0.002474 -0.000051 0.000839 -0.000074 21 C -0.000127 0.000001 -0.000127 0.000001 -0.000360 -0.000360 22 H -0.000110 0.000000 -0.000110 0.000000 0.000073 0.000073 23 H 0.000015 0.000000 0.000015 0.000000 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.024581 0.000201 0.002526 -0.025785 0.004510 -0.009894 2 C -0.039856 0.001613 0.001503 0.345633 -0.030500 -0.033509 3 C 0.345633 -0.030500 -0.033509 -0.039856 0.001613 0.001503 4 C -0.025786 0.004510 -0.009895 -0.024581 0.000201 0.002526 5 H 0.000110 0.000008 -0.000040 0.006121 -0.000159 0.000255 6 H 0.006121 -0.000159 0.000255 0.000110 0.000008 -0.000040 7 C -0.033367 0.002125 0.000880 -0.025714 -0.004798 0.005132 8 H -0.000176 -0.000003 0.000019 0.003483 0.000493 -0.000181 9 C -0.025715 -0.004798 0.005132 -0.033367 0.002125 0.000880 10 H 0.003483 0.000493 -0.000181 -0.000176 -0.000003 0.000019 11 H -0.040577 -0.002393 -0.001200 0.005162 -0.000145 -0.000134 12 H 0.005162 -0.000145 -0.000134 -0.040577 -0.002393 -0.001200 13 C 5.086299 0.368588 0.362107 0.357692 -0.030335 -0.032808 14 H 0.368588 0.591211 -0.035696 -0.030335 -0.010652 0.004162 15 H 0.362107 -0.035696 0.587261 -0.032808 0.004162 -0.009996 16 C 0.357692 -0.030335 -0.032808 5.086298 0.368588 0.362107 17 H -0.030335 -0.010652 0.004162 0.368588 0.591211 -0.035696 18 H -0.032808 0.004162 -0.009996 0.362107 -0.035696 0.587264 19 O 0.000883 -0.000019 -0.000389 -0.001633 0.000158 0.009462 20 O -0.001634 0.000158 0.009463 0.000883 -0.000019 -0.000389 21 C 0.000601 0.000015 -0.000480 0.000602 0.000015 -0.000480 22 H -0.001133 0.000022 0.000190 -0.001133 0.000022 0.000190 23 H 0.000148 -0.000002 0.000119 0.000148 -0.000002 0.000119 19 20 21 22 23 1 C 0.227049 -0.032037 -0.057771 0.002012 0.002830 2 C -0.045175 -0.001099 0.001076 0.002675 -0.000426 3 C -0.001098 -0.045177 0.001076 0.002675 -0.000426 4 C -0.032038 0.227048 -0.057771 0.002013 0.002830 5 H -0.042461 0.002697 0.005694 -0.000608 0.000248 6 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 7 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 8 H -0.000051 0.000003 0.000001 0.000000 0.000000 9 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 10 H 0.000003 -0.000051 0.000001 0.000000 0.000000 11 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 12 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 13 C 0.000883 -0.001634 0.000601 -0.001133 0.000148 14 H -0.000019 0.000158 0.000015 0.000022 -0.000002 15 H -0.000389 0.009463 -0.000480 0.000190 0.000119 16 C -0.001633 0.000883 0.000602 -0.001133 0.000148 17 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 18 H 0.009462 -0.000389 -0.000480 0.000190 0.000119 19 O 8.257472 -0.048508 0.264209 -0.053404 -0.033601 20 O -0.048508 8.257478 0.264206 -0.053406 -0.033600 21 C 0.264209 0.264206 4.641960 0.352789 0.373222 22 H -0.053404 -0.053406 0.352789 0.701779 -0.073482 23 H -0.033601 -0.033600 0.373222 -0.073482 0.617889 Mulliken charges: 1 1 C 0.126689 2 C -0.148796 3 C -0.148797 4 C 0.126688 5 H 0.141225 6 H 0.141225 7 C -0.118215 8 H 0.130735 9 C -0.118214 10 H 0.130735 11 H 0.129801 12 H 0.129801 13 C -0.280858 14 H 0.141595 15 H 0.150712 16 C -0.280859 17 H 0.141596 18 H 0.150711 19 O -0.507639 20 O -0.507641 21 C 0.206315 22 H 0.119482 23 H 0.143710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267914 2 C -0.018996 3 C -0.018996 4 C 0.267913 7 C 0.012520 9 C 0.012521 13 C 0.011449 16 C 0.011447 19 O -0.507639 20 O -0.507641 21 C 0.469507 Electronic spatial extent (au): = 1323.8366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6804 ZZ= -63.5026 XY= -0.0001 XZ= -2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7995 ZZ= 1.3783 XY= -0.0001 XZ= -2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0229 YYY= -0.0003 ZZZ= -2.8512 XYY= 8.7966 XXY= 0.0002 XXZ= 1.5949 XZZ= -5.9707 YZZ= 0.0001 YYZ= -2.2180 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6984 YYYY= -446.1381 ZZZZ= -383.2123 XXXY= -0.0007 XXXZ= -18.3465 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 7.7473 ZZZY= -0.0003 XXYY= -234.1630 XXZZ= -209.6011 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= -4.0966 ZZXY= 0.0002 N-N= 6.768650084868D+02 E-N=-2.518922232391D+03 KE= 4.960157361205D+02 1\1\GINC-CX1-132-1-1\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\13-Mar-2 018\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine\\Title Card Required\\0,1\C,-0.4329154077,-0.7773304265,-0.824066 1729\C,0.7919109065,-1.2957337673,-0.0258672167\C,0.7919491412,1.29569 3112,-0.0259096629\C,-0.4328992403,0.7772987322,-0.8240808091\H,-0.405 8068904,-1.1855683245,-1.8390785941\H,-0.4058060193,1.185513552,-1.839 1032336\C,2.0138517544,-0.6698095288,-0.6656411716\H,2.8195592264,-1.2 758201309,-1.0717171227\C,2.0138714802,0.6697125621,-0.6656620173\H,2. 8196012108,1.275686039,-1.0717491025\H,0.8161432374,2.3892650925,-0.04 84671589\H,0.8160732356,-2.3893072768,-0.0483921916\C,0.6943643392,0.7 773097446,1.4358947135\H,1.5405445255,1.1683941676,2.0094929418\H,-0.2 152488525,1.1768663473,1.8959991325\C,0.6943405405,-0.7773002103,1.435 9188582\H,1.5405076503,-1.1683924986,2.0095312534\H,-0.215284264,-1.17 68139099,1.8960387292\O,-1.6908555173,-1.1449261707,-0.2566764314\O,-1 .6908150166,1.1449354422,-0.2566614661\C,-2.2961983092,0.0000098596,0. 3067254704\H,-2.1767756676,0.0000067308,1.4029871864\H,-3.364439063,0. 0000268623,0.057256066\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.584 88\RMSD=8.160e-09\RMSF=5.776e-05\Dipole=0.5490458,-0.0000123,0.0427143 \Quadrupole=0.3169187,-1.3378478,1.0209291,-0.0000379,-1.6734956,-0.00 00136\PG=C01 [X(C9H12O2)]\\@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 19 minutes 12.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Mar 13 18:28:08 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4329154077,-0.7773304265,-0.8240661729 C,0,0.7919109065,-1.2957337673,-0.0258672167 C,0,0.7919491412,1.295693112,-0.0259096629 C,0,-0.4328992403,0.7772987322,-0.8240808091 H,0,-0.4058068904,-1.1855683245,-1.8390785941 H,0,-0.4058060193,1.185513552,-1.8391032336 C,0,2.0138517544,-0.6698095288,-0.6656411716 H,0,2.8195592264,-1.2758201309,-1.0717171227 C,0,2.0138714802,0.6697125621,-0.6656620173 H,0,2.8196012108,1.275686039,-1.0717491025 H,0,0.8161432374,2.3892650925,-0.0484671589 H,0,0.8160732356,-2.3893072768,-0.0483921916 C,0,0.6943643392,0.7773097446,1.4358947135 H,0,1.5405445255,1.1683941676,2.0094929418 H,0,-0.2152488525,1.1768663473,1.8959991325 C,0,0.6943405405,-0.7773002103,1.4359188582 H,0,1.5405076503,-1.1683924986,2.0095312534 H,0,-0.215284264,-1.1768139099,1.8960387292 O,0,-1.6908555173,-1.1449261707,-0.2566764314 O,0,-1.6908150166,1.1449354422,-0.2566614661 C,0,-2.2961983092,0.0000098596,0.3067254704 H,0,-2.1767756676,0.0000067308,1.4029871864 H,0,-3.364439063,0.0000268623,0.057256066 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5546 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4281 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5147 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5147 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.4281 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3395 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0945 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0945 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0949 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) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.5241 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4535 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 113.8954 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.9024 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 104.9167 calculate D2E/DX2 analytically ! ! A6 A(5,1,19) 107.1152 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 106.3533 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 109.9316 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 108.8423 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 112.7394 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 108.0651 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 110.7444 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 106.3537 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 109.9317 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 108.8419 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 112.7394 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 108.0651 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 110.7442 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.5241 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 111.9022 calculate D2E/DX2 analytically ! ! A21 A(1,4,20) 104.9169 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 109.4539 calculate D2E/DX2 analytically ! ! A23 A(3,4,20) 113.8946 calculate D2E/DX2 analytically ! ! A24 A(6,4,20) 107.1154 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 121.6975 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 114.4097 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 123.8866 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 114.4098 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 121.6975 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 123.8866 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 108.9788 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.0096 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4863 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9577 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9353 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 111.4024 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4864 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 108.9788 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.0098 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9353 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 111.4024 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.9575 calculate D2E/DX2 analytically ! ! A43 A(1,19,21) 109.1086 calculate D2E/DX2 analytically ! ! A44 A(4,20,21) 109.1086 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3198 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4962 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0668 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4956 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0671 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3619 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -55.8751 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -178.2128 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 60.3312 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 67.1487 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -55.1889 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -176.645 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,7) -172.993 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,12) 64.6694 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,16) -56.7867 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0008 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 121.5626 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,20) -122.6295 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -121.5604 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0013 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,20) 115.8093 calculate D2E/DX2 analytically ! ! D16 D(19,1,4,3) 122.632 calculate D2E/DX2 analytically ! ! D17 D(19,1,4,6) -115.8063 calculate D2E/DX2 analytically ! ! D18 D(19,1,4,20) 0.0017 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,21) 108.3159 calculate D2E/DX2 analytically ! ! D20 D(4,1,19,21) -11.4399 calculate D2E/DX2 analytically ! ! D21 D(5,1,19,21) -130.5148 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -121.9059 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 58.9593 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) -1.3624 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 179.5028 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,8) 121.3669 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,9) -57.7679 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,13) -60.3083 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,17) 178.1912 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,18) 61.7867 calculate D2E/DX2 analytically ! ! D31 D(7,2,16,13) 54.794 calculate D2E/DX2 analytically ! ! D32 D(7,2,16,17) -66.7065 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,18) 176.889 calculate D2E/DX2 analytically ! ! D34 D(12,2,16,13) 178.733 calculate D2E/DX2 analytically ! ! D35 D(12,2,16,17) 57.2324 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,18) -59.172 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 55.8739 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) -67.1501 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,20) 172.9915 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 178.2119 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) 55.1879 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,20) -64.6705 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -60.3324 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) 176.6437 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,20) 56.7852 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -58.9588 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 121.9068 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,7) -179.5029 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,10) 1.3628 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,7) 57.7681 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,10) -121.3663 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -178.1911 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) -61.7865 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,16) 60.3084 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,14) 66.7063 calculate D2E/DX2 analytically ! ! D56 D(9,3,13,15) -176.8891 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,16) -54.7942 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -57.2326 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) 59.1721 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,16) -178.733 calculate D2E/DX2 analytically ! ! D61 D(1,4,20,21) 11.4371 calculate D2E/DX2 analytically ! ! D62 D(3,4,20,21) -108.3184 calculate D2E/DX2 analytically ! ! D63 D(6,4,20,21) 130.512 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,3) -0.0001 calculate D2E/DX2 analytically ! ! D65 D(2,7,9,10) 179.1127 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,3) -179.1133 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,10) -0.0006 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0001 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.3138 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.6506 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.3136 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0001 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.0357 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.6505 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.0358 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0002 calculate D2E/DX2 analytically ! ! D77 D(1,19,21,20) 19.1046 calculate D2E/DX2 analytically ! ! D78 D(1,19,21,22) -102.0618 calculate D2E/DX2 analytically ! ! D79 D(1,19,21,23) 137.6941 calculate D2E/DX2 analytically ! ! D80 D(4,20,21,19) -19.1034 calculate D2E/DX2 analytically ! ! D81 D(4,20,21,22) 102.0633 calculate D2E/DX2 analytically ! ! D82 D(4,20,21,23) -137.6927 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432915 -0.777330 -0.824066 2 6 0 0.791911 -1.295734 -0.025867 3 6 0 0.791949 1.295693 -0.025910 4 6 0 -0.432899 0.777299 -0.824081 5 1 0 -0.405807 -1.185568 -1.839079 6 1 0 -0.405806 1.185514 -1.839103 7 6 0 2.013852 -0.669810 -0.665641 8 1 0 2.819559 -1.275820 -1.071717 9 6 0 2.013871 0.669713 -0.665662 10 1 0 2.819601 1.275686 -1.071749 11 1 0 0.816143 2.389265 -0.048467 12 1 0 0.816073 -2.389307 -0.048392 13 6 0 0.694364 0.777310 1.435895 14 1 0 1.540545 1.168394 2.009493 15 1 0 -0.215249 1.176866 1.895999 16 6 0 0.694341 -0.777300 1.435919 17 1 0 1.540508 -1.168392 2.009531 18 1 0 -0.215284 -1.176814 1.896039 19 8 0 -1.690856 -1.144926 -0.256676 20 8 0 -1.690815 1.144935 -0.256661 21 6 0 -2.296198 0.000010 0.306725 22 1 0 -2.176776 0.000007 1.402987 23 1 0 -3.364439 0.000027 0.057256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551149 0.000000 3 C 2.536686 2.591427 0.000000 4 C 1.554629 2.536685 1.551149 0.000000 5 H 1.094369 2.175868 3.298312 2.209932 0.000000 6 H 2.209930 3.298324 2.175874 1.094369 2.371082 7 C 2.454247 1.514672 2.401146 2.847071 2.738195 8 H 3.299760 2.281569 3.437673 3.854232 3.316621 9 C 2.847067 2.401146 1.514671 2.454253 3.267081 10 H 3.854230 3.437673 2.281568 3.299771 4.129143 11 H 3.491279 3.685148 1.094072 2.181770 4.180776 12 H 2.181768 1.094072 3.685148 3.491278 2.479624 13 C 2.965652 2.538459 1.554064 2.525512 3.973502 14 H 3.963514 3.282540 2.172433 3.475137 4.913342 15 H 3.356340 3.289634 2.173086 2.757873 4.423598 16 C 2.525517 1.554063 2.538458 2.965644 3.478881 17 H 3.475141 2.172432 3.282541 3.963509 4.312799 18 H 2.757883 2.173087 3.289635 3.356332 3.739984 19 O 1.428101 2.498028 3.489154 2.366295 2.038872 20 O 2.366298 3.489135 2.498018 1.428101 3.096213 21 C 2.314038 3.365411 3.365427 2.314041 3.095747 22 H 2.933440 3.540292 3.540322 2.933448 3.879808 23 H 3.158298 4.354440 4.354450 3.158296 3.708804 6 7 8 9 10 6 H 0.000000 7 C 3.267106 0.000000 8 H 4.129168 1.086881 0.000000 9 C 2.738221 1.339522 2.144554 0.000000 10 H 3.316657 2.144553 2.551506 1.086881 0.000000 11 H 2.479628 3.342656 4.300415 2.184569 2.510181 12 H 4.180787 2.184569 2.510180 3.342655 4.300414 13 C 3.478882 2.872569 3.875553 2.483791 3.324649 14 H 4.312803 3.280146 4.135688 2.762096 3.337896 15 H 3.739970 3.865372 4.902354 3.433408 4.245893 16 C 3.973503 2.483791 3.324653 2.872569 3.875550 17 H 4.913349 2.762098 3.337904 3.280147 4.135685 18 H 4.423593 3.433410 4.245898 3.865373 4.902352 19 O 3.096187 3.757372 4.585332 4.145502 5.183428 20 O 2.038876 4.145494 5.183421 3.757369 4.585337 21 C 3.095736 4.468857 5.449662 4.468863 5.449674 22 H 3.879808 4.721148 5.719725 4.721159 5.719743 23 H 3.708782 5.467840 6.414375 5.467844 6.414383 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194666 3.499341 0.000000 14 H 2.500097 4.173367 1.094524 0.000000 15 H 2.512893 4.190689 1.094869 1.759478 0.000000 16 C 3.499339 2.194667 1.554610 2.197902 2.204040 17 H 4.173367 2.500097 2.197902 2.336787 2.931861 18 H 4.190688 2.512897 2.204040 2.931861 2.353680 19 O 4.338076 2.806521 3.499866 4.574814 3.493157 20 O 2.806518 4.338057 2.947707 3.946858 2.610031 21 C 3.939717 3.939693 3.289785 4.357193 2.870737 22 H 4.095466 4.095420 2.974681 3.943532 2.340010 23 H 4.816317 4.816302 4.356455 5.406956 3.831883 16 17 18 19 20 16 C 0.000000 17 H 1.094524 0.000000 18 H 1.094869 1.759476 0.000000 19 O 2.947743 3.946892 2.610079 0.000000 20 O 3.499826 4.574775 3.493112 2.289862 0.000000 21 C 3.289774 4.357181 2.870720 1.412353 1.412356 22 H 2.974659 3.943507 2.339969 2.073999 2.073994 23 H 4.356448 5.406948 3.831873 2.051914 2.051920 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096984 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428306 -0.777331 -0.825155 2 6 0 0.797434 -1.295716 -0.028348 3 6 0 0.797451 1.295711 -0.028419 4 6 0 -0.428303 0.777298 -0.825186 5 1 0 -0.402352 -1.185580 -1.840193 6 1 0 -0.402370 1.185502 -1.840243 7 6 0 2.018639 -0.669789 -0.669522 8 1 0 2.823888 -1.275797 -1.076510 9 6 0 2.018648 0.669733 -0.669557 10 1 0 2.823909 1.275709 -1.076570 11 1 0 0.821611 2.389283 -0.051016 12 1 0 0.821579 -2.389289 -0.050888 13 6 0 0.701538 0.777343 1.433502 14 1 0 1.548369 1.168440 2.006130 15 1 0 -0.207553 1.176897 1.894639 16 6 0 0.701527 -0.777267 1.433543 17 1 0 1.548351 -1.168346 2.006194 18 1 0 -0.207569 -1.176783 1.894705 19 8 0 -1.685595 -1.144931 -0.256326 20 8 0 -1.685573 1.144931 -0.256336 21 6 0 -2.290304 0.000007 0.307753 22 1 0 -2.169631 0.000017 1.403878 23 1 0 -3.358829 0.000012 0.059503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115101 1.1809855 1.0821725 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 676.8650084868 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: "chk.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) = -500.584879981 A.U. after 1 cycles NFock= 1 Conv=0.34D-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 3.95D+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. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.07D-13 6.10D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 399 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 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01867 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895961 0.347115 -0.048201 0.330848 0.375349 -0.036498 2 C 0.347115 5.070550 0.009581 -0.048201 -0.063394 0.003266 3 C -0.048201 0.009581 5.070547 0.347116 0.003266 -0.063393 4 C 0.330848 -0.048201 0.347116 4.895963 -0.036497 0.375348 5 H 0.375349 -0.063394 0.003266 -0.036497 0.615009 -0.006017 6 H -0.036498 0.003266 -0.063393 0.375348 -0.006017 0.615010 7 C -0.033693 0.345815 -0.051475 -0.017402 0.002431 0.001584 8 H 0.002220 -0.041981 0.005506 0.000008 0.000333 0.000010 9 C -0.017402 -0.051474 0.345817 -0.033692 0.001584 0.002431 10 H 0.000008 0.005506 -0.041981 0.002220 0.000010 0.000333 11 H 0.005516 -0.000011 0.370090 -0.036973 -0.000168 -0.004994 12 H -0.036973 0.370090 -0.000011 0.005517 -0.004994 -0.000168 13 C -0.024581 -0.039856 0.345633 -0.025786 0.000110 0.006121 14 H 0.000201 0.001613 -0.030500 0.004510 0.000008 -0.000159 15 H 0.002526 0.001503 -0.033509 -0.009895 -0.000040 0.000255 16 C -0.025786 0.345633 -0.039856 -0.024581 0.006121 0.000110 17 H 0.004510 -0.030500 0.001613 0.000201 -0.000159 0.000008 18 H -0.009894 -0.033509 0.001503 0.002526 0.000255 -0.000040 19 O 0.227049 -0.045175 -0.001098 -0.032038 -0.042461 0.002697 20 O -0.032037 -0.001099 -0.045177 0.227048 0.002697 -0.042461 21 C -0.057771 0.001076 0.001076 -0.057771 0.005694 0.005694 22 H 0.002012 0.002675 0.002675 0.002013 -0.000608 -0.000608 23 H 0.002830 -0.000426 -0.000426 0.002830 0.000248 0.000248 7 8 9 10 11 12 1 C -0.033693 0.002220 -0.017402 0.000008 0.005516 -0.036973 2 C 0.345815 -0.041981 -0.051474 0.005506 -0.000011 0.370090 3 C -0.051475 0.005506 0.345817 -0.041981 0.370090 -0.000011 4 C -0.017402 0.000008 -0.033692 0.002220 -0.036973 0.005517 5 H 0.002431 0.000333 0.001584 0.000010 -0.000168 -0.004994 6 H 0.001584 0.000010 0.002431 0.000333 -0.004994 -0.000168 7 C 4.978399 0.366283 0.654522 -0.047069 0.006776 -0.035311 8 H 0.366283 0.592960 -0.047069 -0.006582 -0.000131 -0.005881 9 C 0.654522 -0.047069 4.978394 0.366283 -0.035311 0.006776 10 H -0.047069 -0.006582 0.366283 0.592960 -0.005881 -0.000131 11 H 0.006776 -0.000131 -0.035311 -0.005881 0.610101 0.000000 12 H -0.035311 -0.005881 0.006776 -0.000131 0.000000 0.610101 13 C -0.033367 -0.000176 -0.025715 0.003483 -0.040577 0.005162 14 H 0.002125 -0.000003 -0.004798 0.000493 -0.002393 -0.000145 15 H 0.000880 0.000019 0.005132 -0.000181 -0.001200 -0.000134 16 C -0.025714 0.003483 -0.033367 -0.000176 0.005162 -0.040577 17 H -0.004798 0.000493 0.002125 -0.000003 -0.000145 -0.002393 18 H 0.005132 -0.000181 0.000880 0.000019 -0.000134 -0.001200 19 O 0.002474 -0.000051 0.000846 0.000003 -0.000074 0.000839 20 O 0.000846 0.000003 0.002474 -0.000051 0.000839 -0.000074 21 C -0.000127 0.000001 -0.000127 0.000001 -0.000360 -0.000360 22 H -0.000110 0.000000 -0.000110 0.000000 0.000073 0.000073 23 H 0.000015 0.000000 0.000015 0.000000 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.024581 0.000201 0.002526 -0.025786 0.004510 -0.009894 2 C -0.039856 0.001613 0.001503 0.345633 -0.030500 -0.033509 3 C 0.345633 -0.030500 -0.033509 -0.039856 0.001613 0.001503 4 C -0.025786 0.004510 -0.009895 -0.024581 0.000201 0.002526 5 H 0.000110 0.000008 -0.000040 0.006121 -0.000159 0.000255 6 H 0.006121 -0.000159 0.000255 0.000110 0.000008 -0.000040 7 C -0.033367 0.002125 0.000880 -0.025714 -0.004798 0.005132 8 H -0.000176 -0.000003 0.000019 0.003483 0.000493 -0.000181 9 C -0.025715 -0.004798 0.005132 -0.033367 0.002125 0.000880 10 H 0.003483 0.000493 -0.000181 -0.000176 -0.000003 0.000019 11 H -0.040577 -0.002393 -0.001200 0.005162 -0.000145 -0.000134 12 H 0.005162 -0.000145 -0.000134 -0.040577 -0.002393 -0.001200 13 C 5.086299 0.368588 0.362107 0.357692 -0.030335 -0.032808 14 H 0.368588 0.591211 -0.035696 -0.030335 -0.010652 0.004162 15 H 0.362107 -0.035696 0.587261 -0.032808 0.004162 -0.009996 16 C 0.357692 -0.030335 -0.032808 5.086298 0.368588 0.362107 17 H -0.030335 -0.010652 0.004162 0.368588 0.591210 -0.035696 18 H -0.032808 0.004162 -0.009996 0.362107 -0.035696 0.587263 19 O 0.000883 -0.000019 -0.000389 -0.001633 0.000158 0.009462 20 O -0.001634 0.000158 0.009463 0.000883 -0.000019 -0.000389 21 C 0.000601 0.000015 -0.000480 0.000602 0.000015 -0.000480 22 H -0.001133 0.000022 0.000190 -0.001133 0.000022 0.000190 23 H 0.000148 -0.000002 0.000119 0.000148 -0.000002 0.000119 19 20 21 22 23 1 C 0.227049 -0.032037 -0.057771 0.002012 0.002830 2 C -0.045175 -0.001099 0.001076 0.002675 -0.000426 3 C -0.001098 -0.045177 0.001076 0.002675 -0.000426 4 C -0.032038 0.227048 -0.057771 0.002013 0.002830 5 H -0.042461 0.002697 0.005694 -0.000608 0.000248 6 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 7 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 8 H -0.000051 0.000003 0.000001 0.000000 0.000000 9 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 10 H 0.000003 -0.000051 0.000001 0.000000 0.000000 11 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 12 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 13 C 0.000883 -0.001634 0.000601 -0.001133 0.000148 14 H -0.000019 0.000158 0.000015 0.000022 -0.000002 15 H -0.000389 0.009463 -0.000480 0.000190 0.000119 16 C -0.001633 0.000883 0.000602 -0.001133 0.000148 17 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 18 H 0.009462 -0.000389 -0.000480 0.000190 0.000119 19 O 8.257472 -0.048508 0.264209 -0.053404 -0.033601 20 O -0.048508 8.257478 0.264207 -0.053406 -0.033600 21 C 0.264209 0.264207 4.641959 0.352789 0.373222 22 H -0.053404 -0.053406 0.352789 0.701780 -0.073482 23 H -0.033601 -0.033600 0.373222 -0.073482 0.617889 Mulliken charges: 1 1 C 0.126689 2 C -0.148797 3 C -0.148797 4 C 0.126688 5 H 0.141225 6 H 0.141225 7 C -0.118215 8 H 0.130735 9 C -0.118213 10 H 0.130735 11 H 0.129801 12 H 0.129801 13 C -0.280859 14 H 0.141595 15 H 0.150712 16 C -0.280860 17 H 0.141596 18 H 0.150711 19 O -0.507639 20 O -0.507641 21 C 0.206315 22 H 0.119482 23 H 0.143710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267915 2 C -0.018996 3 C -0.018996 4 C 0.267913 7 C 0.012519 9 C 0.012522 13 C 0.011449 16 C 0.011447 19 O -0.507639 20 O -0.507641 21 C 0.469507 APT charges: 1 1 C 0.439907 2 C 0.045596 3 C 0.045598 4 C 0.439903 5 H -0.066549 6 H -0.066552 7 C -0.029108 8 H 0.006839 9 C -0.029105 10 H 0.006839 11 H -0.046242 12 H -0.046242 13 C 0.072401 14 H -0.039032 15 H -0.023014 16 C 0.072401 17 H -0.039032 18 H -0.023016 19 O -0.690647 20 O -0.690645 21 C 0.841405 22 H -0.105721 23 H -0.075984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.373358 2 C -0.000646 3 C -0.000644 4 C 0.373351 7 C -0.022269 9 C -0.022267 13 C 0.010355 16 C 0.010353 19 O -0.690647 20 O -0.690645 21 C 0.659701 Electronic spatial extent (au): = 1323.8366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6804 ZZ= -63.5026 XY= -0.0001 XZ= -2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7995 ZZ= 1.3783 XY= -0.0001 XZ= -2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0229 YYY= -0.0003 ZZZ= -2.8512 XYY= 8.7966 XXY= 0.0002 XXZ= 1.5949 XZZ= -5.9706 YZZ= 0.0001 YYZ= -2.2180 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6984 YYYY= -446.1381 ZZZZ= -383.2123 XXXY= -0.0007 XXXZ= -18.3465 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 7.7473 ZZZY= -0.0003 XXYY= -234.1630 XXZZ= -209.6011 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= -4.0966 ZZXY= 0.0002 N-N= 6.768650084868D+02 E-N=-2.518922232082D+03 KE= 4.960157357233D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.746 -0.001 114.202 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 --- -9.0978 -1.7128 -0.0011 -0.0008 -0.0006 6.7471 Low frequencies --- 109.2962 159.5843 236.6391 Diagonal vibrational polarizability: 12.0964134 3.4685927 9.7956357 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 -- 109.2944 159.5823 236.6384 Red. masses -- 5.2673 2.3093 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8246 4.4605 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 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 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 5 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 6 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 7 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 8 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 9 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 10 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 11 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 12 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 14 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 15 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 16 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 17 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 18 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 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 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 23 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 4 5 6 A A A Frequencies -- 250.3978 349.9547 366.8598 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3645 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 0.05 0.18 -0.05 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 0.01 0.01 -0.07 -0.01 -0.03 -0.05 0.18 0.05 5 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 0.03 0.28 -0.09 6 1 0.02 0.02 0.02 -0.11 0.00 -0.03 -0.03 0.28 0.09 7 6 0.01 0.03 0.03 0.08 0.00 0.13 -0.03 -0.17 -0.01 8 1 0.03 0.03 0.04 0.26 0.00 0.48 -0.08 -0.24 -0.02 9 6 -0.01 0.03 -0.03 0.08 0.00 0.13 0.03 -0.17 0.01 10 1 -0.03 0.03 -0.04 0.26 0.00 0.48 0.08 -0.24 0.02 11 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 0.32 0.03 0.02 12 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 -0.32 0.03 -0.02 13 6 0.17 -0.01 0.02 0.12 0.00 -0.06 -0.02 0.05 0.02 14 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 -0.11 0.07 0.15 15 1 0.36 0.17 0.25 0.18 -0.01 0.08 -0.10 0.02 -0.09 16 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 0.02 0.05 -0.02 17 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 0.11 0.07 -0.15 18 1 -0.36 0.17 -0.25 0.18 0.01 0.08 0.10 0.02 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 0.03 0.00 -0.05 0.00 0.01 0.00 -0.04 0.00 23 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 -0.31 0.00 7 8 9 A A A Frequencies -- 397.2790 489.1140 584.4433 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9172 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.09 0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 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 -0.09 0.09 -0.04 -0.02 0.00 0.11 0.09 0.03 0.00 5 1 0.18 0.07 0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 6 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 7 6 0.14 -0.02 0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 8 1 0.26 0.01 0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 9 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 10 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 11 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 0.09 0.10 0.12 12 1 0.02 -0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 13 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 14 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 15 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 16 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 17 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 18 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 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 0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 23 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.1109 638.8543 717.0276 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3722 4.0469 37.2623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 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 0.05 -0.05 0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 5 1 -0.20 0.07 -0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 6 1 0.20 0.07 0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 7 6 0.16 -0.06 0.14 0.14 0.01 -0.07 0.04 0.00 0.12 8 1 0.31 0.02 0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.60 9 6 -0.16 -0.06 -0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 10 1 -0.31 0.02 -0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.60 11 1 -0.02 -0.03 -0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 12 1 0.02 -0.03 0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 13 6 -0.01 0.11 0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 14 1 -0.07 0.09 0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 15 1 -0.07 0.04 0.08 0.04 0.09 0.21 0.05 0.01 0.04 16 6 0.01 0.11 -0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 17 1 0.07 0.09 -0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 18 1 0.07 0.04 -0.08 0.04 -0.09 0.21 0.05 -0.01 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 0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 23 1 0.00 0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 13 14 15 A A A Frequencies -- 744.0002 793.4592 797.3705 Red. masses -- 9.8956 5.1448 3.9113 Frc consts -- 3.2273 1.9084 1.4652 IR Inten -- 0.2185 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 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 0.12 -0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 5 1 0.03 0.05 0.05 0.00 0.16 0.18 0.17 0.25 0.13 6 1 0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 7 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 8 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 9 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 10 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 11 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 12 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 13 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 14 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 15 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 16 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 17 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 18 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 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 -0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 23 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7666 835.2467 870.3137 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4250 4.5306 7.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 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 0.02 0.00 0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 5 1 -0.01 0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 6 1 -0.01 -0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 7 6 0.06 -0.01 -0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 8 1 0.07 -0.01 -0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 9 6 0.06 0.01 -0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 10 1 0.07 0.01 -0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 11 1 0.00 0.05 -0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 12 1 0.00 -0.05 -0.07 0.03 0.11 0.13 -0.19 -0.02 -0.38 13 6 -0.10 0.05 0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 14 1 0.23 -0.28 -0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 15 1 0.19 0.34 0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 16 6 -0.10 -0.05 0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 17 1 0.23 0.28 -0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 18 1 0.19 -0.34 0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 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 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 23 1 0.00 0.00 -0.01 0.00 -0.10 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4198 962.5333 964.1260 Red. masses -- 2.2592 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9597 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.12 0.02 0.01 -0.01 0.02 -0.01 0.02 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 0.01 0.00 -0.12 0.02 -0.01 -0.01 -0.02 -0.01 -0.02 5 1 -0.07 -0.18 0.19 0.02 -0.02 0.01 0.04 -0.05 0.03 6 1 0.07 -0.18 -0.19 0.02 0.02 0.01 -0.04 -0.05 -0.03 7 6 0.07 0.02 -0.08 -0.14 0.04 0.07 0.09 0.00 0.07 8 1 0.35 0.22 0.19 -0.14 0.05 0.10 -0.20 0.08 -0.62 9 6 -0.07 0.02 0.08 -0.14 -0.04 0.07 -0.09 0.00 -0.07 10 1 -0.35 0.22 -0.19 -0.14 -0.05 0.10 0.20 0.08 0.62 11 1 0.25 -0.05 0.02 0.41 -0.12 -0.24 0.10 0.00 -0.05 12 1 -0.25 -0.05 -0.02 0.41 0.12 -0.24 -0.10 0.00 0.05 13 6 0.05 0.01 0.02 -0.01 0.08 0.01 0.04 -0.01 0.02 14 1 -0.04 0.00 0.17 0.09 -0.07 -0.04 -0.05 -0.02 0.15 15 1 -0.03 0.06 -0.18 0.06 0.37 -0.10 -0.03 -0.01 -0.12 16 6 -0.05 0.01 -0.02 -0.01 -0.08 0.01 -0.04 -0.01 -0.02 17 1 0.04 0.00 -0.17 0.09 0.07 -0.04 0.05 -0.02 -0.15 18 1 0.03 0.06 0.18 0.06 -0.37 -0.10 0.03 -0.01 0.12 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 -0.07 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 23 1 0.00 -0.26 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5909 999.4898 1025.1725 Red. masses -- 2.7319 4.8963 4.5444 Frc consts -- 1.5699 2.8819 2.8140 IR Inten -- 37.0450 16.5810 10.8219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 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 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 5 1 -0.27 0.01 0.06 0.34 0.06 -0.10 -0.30 -0.20 -0.07 6 1 0.27 0.01 -0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 7 6 -0.06 0.02 0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 8 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 9 6 0.06 0.02 -0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 10 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 11 1 -0.20 -0.08 0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 12 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 13 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 14 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 15 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 16 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 17 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 18 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 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 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 23 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8086 1052.1487 1066.6727 Red. masses -- 2.4747 2.1470 3.1893 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0644 1.0821 11.8211 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 0.07 -0.05 0.07 0.16 0.05 -0.07 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 0.05 0.10 0.01 -0.07 -0.05 -0.07 -0.16 0.05 0.07 5 1 0.12 -0.41 0.13 0.09 -0.17 0.12 -0.02 0.05 -0.06 6 1 0.12 0.41 0.13 -0.09 -0.17 -0.12 0.02 0.05 0.06 7 6 0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 -0.02 -0.02 8 1 -0.06 -0.20 0.06 -0.10 -0.18 0.05 -0.09 -0.17 0.10 9 6 0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 -0.02 0.02 10 1 -0.06 0.20 0.06 0.10 -0.18 -0.05 0.09 -0.17 -0.10 11 1 -0.04 -0.04 0.00 -0.02 0.06 0.54 -0.35 0.01 -0.01 12 1 -0.04 0.04 0.00 0.02 0.06 -0.54 0.35 0.01 0.01 13 6 0.01 0.18 -0.06 0.02 0.02 -0.07 0.12 0.00 0.01 14 1 -0.01 0.36 -0.14 -0.01 0.12 -0.09 -0.12 0.06 0.33 15 1 -0.03 0.15 -0.10 0.02 0.11 -0.14 -0.07 -0.08 -0.30 16 6 0.01 -0.18 -0.06 -0.02 0.02 0.07 -0.12 0.00 -0.01 17 1 -0.01 -0.36 -0.14 0.01 0.12 0.09 0.12 0.06 -0.33 18 1 -0.03 -0.15 -0.10 -0.02 0.11 0.14 0.07 -0.08 0.30 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 -0.04 0.00 0.01 0.00 0.07 0.00 0.00 0.10 0.00 23 1 0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 0.06 0.00 28 29 30 A A A Frequencies -- 1092.5903 1117.5025 1138.1728 Red. masses -- 2.8446 2.7902 2.1707 Frc consts -- 2.0007 2.0530 1.6568 IR Inten -- 24.3529 12.6034 130.2666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 0.08 0.04 -0.02 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 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 0.08 -0.04 -0.02 5 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 0.02 -0.27 0.11 6 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 0.02 0.27 0.11 7 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 -0.02 0.01 0.01 8 1 0.18 0.17 0.05 0.03 0.08 -0.01 0.13 0.27 -0.08 9 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 -0.02 -0.01 0.01 10 1 0.18 -0.17 0.05 -0.03 0.08 0.01 0.13 -0.27 -0.08 11 1 -0.26 0.04 0.24 0.40 0.00 0.04 -0.29 -0.01 -0.15 12 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 -0.29 0.01 -0.15 13 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 0.01 14 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 0.02 -0.14 0.07 15 1 0.04 0.34 -0.21 0.07 0.09 0.27 0.01 0.06 -0.06 16 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 0.02 0.01 17 1 0.02 0.11 0.08 -0.10 -0.12 0.27 0.02 0.14 0.07 18 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 0.01 -0.06 -0.06 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 0.10 0.00 -0.03 0.00 0.11 0.00 0.40 0.00 -0.21 23 1 -0.03 0.00 0.07 0.00 0.04 0.00 -0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0882 1169.3512 1191.2055 Red. masses -- 1.2974 1.0812 2.0012 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5292 8.3618 111.0199 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.03 0.02 -0.01 0.00 -0.05 -0.05 0.03 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 0.02 -0.04 -0.03 0.02 0.01 0.00 -0.05 0.05 0.03 5 1 -0.04 0.23 -0.11 -0.07 0.23 -0.10 0.07 -0.18 0.08 6 1 -0.04 -0.23 -0.11 -0.07 -0.23 -0.10 0.07 0.18 0.08 7 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 8 1 -0.22 -0.43 0.14 0.16 0.30 -0.08 0.05 0.10 -0.04 9 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 10 1 -0.22 0.43 0.14 0.16 -0.30 -0.08 0.05 -0.10 -0.04 11 1 0.24 0.02 0.02 0.15 -0.02 0.32 0.00 -0.01 -0.09 12 1 0.24 -0.02 0.02 0.15 0.02 0.32 0.00 0.01 -0.09 13 6 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.05 -0.04 0.01 0.34 -0.25 -0.01 -0.04 0.04 15 1 -0.01 -0.11 0.08 -0.01 0.01 0.02 0.00 -0.04 0.04 16 6 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 17 1 0.00 -0.05 -0.04 0.01 -0.34 -0.25 -0.01 0.04 0.04 18 1 -0.01 0.11 0.08 -0.01 -0.01 0.02 0.00 0.04 0.04 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 0.29 0.00 -0.12 0.09 0.00 -0.04 0.49 0.00 -0.13 23 1 -0.11 0.00 0.26 -0.04 0.00 0.09 -0.36 0.00 0.62 34 35 36 A A A Frequencies -- 1208.3868 1219.2496 1268.6866 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3836 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 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 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 5 1 -0.06 0.05 -0.02 0.02 -0.07 0.03 -0.05 -0.15 0.03 6 1 -0.06 -0.05 -0.02 -0.02 -0.07 -0.03 0.05 -0.15 -0.03 7 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 8 1 -0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 9 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 10 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 11 1 -0.20 0.03 0.31 0.00 0.00 0.04 0.34 -0.01 0.06 12 1 -0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 -0.01 -0.06 13 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 14 1 0.01 -0.02 0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 15 1 0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 16 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 17 1 0.01 0.02 0.05 -0.01 0.01 0.01 0.04 0.39 0.10 18 1 0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 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 0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 0.01 0.00 23 1 -0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.03 0.00 37 38 39 A A A Frequencies -- 1289.1732 1303.4489 1326.1221 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0145 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.02 0.05 -0.02 0.06 -0.01 -0.03 0.02 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 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 0.01 -0.03 -0.02 5 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 0.33 0.26 -0.09 6 1 -0.19 0.29 0.16 0.11 0.23 0.04 -0.33 0.26 0.09 7 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 0.02 -0.03 0.00 8 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 0.11 0.13 -0.05 9 6 -0.03 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.03 0.00 10 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 -0.11 0.13 0.05 11 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 -0.33 0.02 0.14 12 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 0.33 0.02 -0.14 13 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 0.01 0.01 0.01 14 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 0.21 -0.11 15 1 0.00 -0.10 0.15 0.02 -0.27 0.17 -0.01 -0.23 0.15 16 6 -0.04 0.02 0.01 -0.01 0.02 0.09 -0.01 0.01 -0.01 17 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 0.21 0.11 18 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 0.01 -0.23 -0.15 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 -0.10 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 40 41 42 A A A Frequencies -- 1338.2114 1348.1798 1372.8889 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 0.12 0.00 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 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 -0.12 0.00 5 1 0.13 0.43 -0.17 0.07 -0.14 0.06 -0.06 -0.34 0.19 6 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 -0.06 0.34 0.19 7 6 0.02 0.04 -0.01 0.03 0.02 -0.01 0.02 0.01 -0.01 8 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 0.03 0.03 -0.03 9 6 -0.02 0.04 0.01 -0.03 0.02 0.01 0.02 -0.01 -0.01 10 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 0.03 -0.03 -0.03 11 1 0.34 0.00 0.04 -0.14 0.00 -0.35 0.47 0.04 0.00 12 1 -0.34 0.00 -0.04 0.14 0.00 0.35 0.47 -0.04 0.00 13 6 0.00 -0.02 0.03 0.00 -0.07 0.06 0.01 -0.05 0.02 14 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 0.08 -0.06 15 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 0.01 0.19 -0.20 16 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 0.01 0.05 0.02 17 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 -0.08 -0.06 18 1 0.01 0.15 0.12 0.00 0.18 0.17 0.01 -0.19 -0.20 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 -0.18 0.00 0.00 0.07 0.00 0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 0.05 0.00 0.02 0.00 -0.04 43 44 45 A A A Frequencies -- 1379.6287 1394.4735 1397.2942 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2749 0.2830 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 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 -0.06 0.02 -0.01 0.06 0.02 0.02 -0.03 -0.05 0.00 5 1 0.57 0.06 -0.04 0.51 -0.13 0.05 0.42 -0.14 0.09 6 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 0.42 0.14 0.09 7 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 8 1 0.00 -0.02 0.00 0.10 0.26 -0.05 -0.02 -0.02 0.00 9 6 0.00 0.01 0.00 0.07 -0.03 -0.04 -0.01 0.01 0.01 10 1 0.00 0.02 0.00 -0.10 0.26 0.05 -0.02 0.02 0.00 11 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 0.08 0.01 0.43 12 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 0.08 -0.01 0.43 13 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 14 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 15 1 0.01 0.13 -0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 16 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 17 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 -0.03 0.11 0.15 18 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 0.01 0.14 0.19 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 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 -0.03 0.00 -0.20 0.00 0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.5437 1458.0971 1523.1323 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2594 1.1217 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.03 -0.05 -0.02 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 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 5 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 -0.01 0.00 0.00 6 1 0.35 0.20 0.07 -0.18 0.08 0.03 0.01 0.00 0.00 7 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.20 0.42 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 9 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.20 0.42 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 11 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 0.01 -0.01 12 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 0.01 0.01 13 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 14 1 0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 -0.24 -0.28 15 1 0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 -0.32 16 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 17 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 -0.24 0.28 18 1 -0.01 0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 0.32 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 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 23 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9177 1590.5933 1688.6073 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4807 4.9324 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 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 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 5 1 -0.03 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 0.00 6 1 -0.03 0.00 0.00 0.01 0.00 0.01 0.04 0.03 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 0.13 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 13 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 14 1 -0.32 0.24 0.27 -0.05 0.03 0.04 0.04 0.00 -0.05 15 1 0.29 0.26 0.31 0.05 0.05 0.04 -0.04 -0.01 -0.06 16 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 0.01 17 1 -0.32 -0.24 0.27 -0.05 -0.03 0.04 0.04 0.00 -0.05 18 1 0.29 -0.26 0.31 0.05 -0.05 0.04 -0.04 0.01 -0.06 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 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 23 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3968 3066.3920 3068.2435 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8238 16.5047 90.0653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.01 0.00 0.00 -0.01 5 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 0.04 0.10 6 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 -0.04 0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 -0.02 -0.01 -0.01 15 1 -0.01 0.00 0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.40 -0.17 0.26 -0.02 0.01 -0.01 18 1 -0.01 0.00 0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 23 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 55 56 57 A A A Frequencies -- 3073.4881 3076.0737 3087.0894 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1027 IR Inten -- 1.7476 33.7007 75.0376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 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 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 5 1 -0.01 0.26 0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 6 1 0.01 0.26 -0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 12 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 13 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 14 1 -0.06 -0.03 -0.04 0.38 0.16 0.24 0.09 0.04 0.06 15 1 0.06 -0.02 -0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 16 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 17 1 0.06 -0.03 0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 18 1 -0.06 -0.02 0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 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 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8734 3099.6172 3100.3856 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2337 0.1989 5.4737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 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 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 5 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 -0.12 -0.29 6 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 0.12 -0.29 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 11 1 0.02 0.68 -0.01 0.00 0.03 0.00 0.02 0.61 -0.01 12 1 -0.02 0.68 0.01 0.00 0.03 0.00 0.02 -0.61 -0.01 13 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 14 1 0.05 0.02 0.03 0.37 0.17 0.25 0.09 0.04 0.06 15 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 -0.11 0.04 0.05 16 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 17 1 -0.05 0.02 -0.03 -0.37 0.17 -0.26 0.09 -0.04 0.06 18 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 -0.11 -0.04 0.05 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 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 61 62 63 A A A Frequencies -- 3119.0310 3183.2203 3205.5109 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4641 8.3748 31.6063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 8 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 9 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 10 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 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 -- 897.207131528.165451667.70201 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 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) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08217 Zero-point vibrational energy 525833.8 (Joules/Mol) 125.67729 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.25 229.60 340.47 360.27 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.83 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.98 2006.33 2010.39 2029.46 2097.87 2191.44 2217.03 2288.51 2429.53 4291.00 4411.85 4414.51 4422.06 4425.78 4441.63 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 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 0.848774D-77 -77.071208 -177.463014 Total V=0 0.112402D+16 15.050775 34.655691 Vib (Bot) 0.212704D-90 -90.672224 -208.780512 Vib (Bot) 1 0.187423D+01 0.272822 0.628196 Vib (Bot) 2 0.126701D+01 0.102778 0.236656 Vib (Bot) 3 0.829871D+00 -0.080989 -0.186485 Vib (Bot) 4 0.779300D+00 -0.108296 -0.249360 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640127 Vib (Bot) 6 0.497324D+00 -0.303361 -0.698514 Vib (Bot) 7 0.449535D+00 -0.347237 -0.799542 Vib (Bot) 8 0.339254D+00 -0.469474 -1.081005 Vib (Bot) 9 0.259569D+00 -0.585747 -1.348732 Vib (V=0) 0.281682D+02 1.449759 3.338193 Vib (V=0) 1 0.243977D+01 0.387350 0.891905 Vib (V=0) 2 0.186209D+01 0.270002 0.621702 Vib (V=0) 3 0.146886D+01 0.166980 0.384485 Vib (V=0) 4 0.142591D+01 0.154092 0.354810 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081065 0.186660 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052880 -0.000087893 -0.000019391 2 6 0.000071455 0.000032743 -0.000027146 3 6 0.000071492 -0.000033126 -0.000026261 4 6 -0.000052709 0.000088346 -0.000018979 5 1 -0.000019567 0.000013823 0.000027577 6 1 -0.000019327 -0.000013412 0.000027763 7 6 -0.000069681 -0.000046300 0.000038295 8 1 -0.000000466 -0.000008625 -0.000004276 9 6 -0.000069495 0.000046215 0.000038174 10 1 -0.000000690 0.000008658 -0.000004725 11 1 -0.000000253 -0.000013244 0.000003643 12 1 -0.000000236 0.000013283 0.000003885 13 6 0.000002917 -0.000059403 0.000021508 14 1 -0.000010315 0.000010777 0.000020276 15 1 0.000043083 0.000008662 -0.000009697 16 6 0.000002654 0.000059441 0.000022266 17 1 -0.000010272 -0.000010757 0.000020190 18 1 0.000043159 -0.000008713 -0.000009946 19 8 0.000072394 -0.000089666 -0.000083742 20 8 0.000071668 0.000088457 -0.000084895 21 6 -0.000226279 0.000000947 0.000207253 22 1 0.000059652 -0.000000377 -0.000115705 23 1 0.000093697 0.000000166 -0.000026065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226279 RMS 0.000057755 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109350 RMS 0.000024737 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 72.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053978 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R2 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R3 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R4 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R5 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R10 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R11 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R12 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R13 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R14 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R15 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R16 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R17 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R18 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R19 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R20 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R21 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66897 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R25 2.07300 -0.00009 0.00000 -0.00037 -0.00037 2.07262 A1 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A2 1.91032 0.00001 0.00000 -0.00003 -0.00003 1.91030 A3 1.98785 0.00001 0.00000 0.00041 0.00041 1.98825 A4 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A5 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A6 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A7 1.85621 0.00000 0.00000 -0.00011 -0.00011 1.85611 A8 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A9 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A10 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A11 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A12 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A13 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A14 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A15 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A16 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A17 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A18 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A19 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A20 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A21 1.83115 0.00002 0.00000 -0.00001 -0.00001 1.83113 A22 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A23 1.98784 0.00001 0.00000 0.00042 0.00042 1.98825 A24 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A25 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A26 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A27 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A28 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A29 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A30 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A31 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A32 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A33 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A34 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A35 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A36 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A37 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A38 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A39 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A40 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A41 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A42 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A43 1.90430 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A44 1.90430 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A45 1.89054 0.00000 0.00000 -0.00026 -0.00026 1.89027 A46 1.92852 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A47 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A48 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A49 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A50 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 D1 -0.97521 0.00000 0.00000 -0.00014 -0.00014 -0.97534 D2 -3.11040 0.00000 0.00000 -0.00008 -0.00008 -3.11048 D3 1.05298 -0.00001 0.00000 -0.00008 -0.00008 1.05290 D4 1.17197 -0.00001 0.00000 -0.00029 -0.00029 1.17167 D5 -0.96323 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D6 -3.08304 -0.00001 0.00000 -0.00024 -0.00024 -3.08327 D7 -3.01930 -0.00002 0.00000 -0.00029 -0.00029 -3.01958 D8 1.12869 -0.00001 0.00000 -0.00023 -0.00023 1.12847 D9 -0.99112 -0.00002 0.00000 -0.00023 -0.00023 -0.99134 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.12167 0.00000 0.00000 -0.00018 -0.00018 2.12149 D12 -2.14029 -0.00001 0.00000 -0.00043 -0.00043 -2.14072 D13 -2.12163 0.00000 0.00000 0.00014 0.00014 -2.12149 D14 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D15 2.02125 -0.00001 0.00000 -0.00028 -0.00028 2.02097 D16 2.14033 0.00001 0.00000 0.00039 0.00039 2.14072 D17 -2.02120 0.00001 0.00000 0.00023 0.00023 -2.02097 D18 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D19 1.89047 -0.00001 0.00000 -0.00129 -0.00129 1.88918 D20 -0.19966 0.00000 0.00000 -0.00134 -0.00134 -0.20101 D21 -2.27791 0.00000 0.00000 -0.00120 -0.00120 -2.27912 D22 -2.12766 0.00002 0.00000 0.00042 0.00042 -2.12724 D23 1.02903 0.00002 0.00000 0.00024 0.00024 1.02928 D24 -0.02378 0.00000 0.00000 0.00030 0.00030 -0.02348 D25 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D26 2.11825 -0.00001 0.00000 0.00014 0.00014 2.11840 D27 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D28 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D29 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D30 1.07838 0.00001 0.00000 0.00023 0.00023 1.07862 D31 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D32 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D33 3.08730 0.00001 0.00000 0.00025 0.00025 3.08754 D34 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D35 0.99889 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D36 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D37 0.97518 0.00000 0.00000 0.00016 0.00016 0.97534 D38 -1.17199 0.00001 0.00000 0.00032 0.00032 -1.17167 D39 3.01927 0.00002 0.00000 0.00031 0.00031 3.01958 D40 3.11038 0.00000 0.00000 0.00010 0.00010 3.11048 D41 0.96321 0.00000 0.00000 0.00025 0.00025 0.96346 D42 -1.12871 0.00001 0.00000 0.00025 0.00025 -1.12847 D43 -1.05300 0.00001 0.00000 0.00010 0.00010 -1.05290 D44 3.08301 0.00001 0.00000 0.00026 0.00026 3.08327 D45 0.99109 0.00002 0.00000 0.00026 0.00026 0.99134 D46 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D47 2.12768 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D48 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D49 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 D50 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D51 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D52 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D53 -1.07838 -0.00001 0.00000 -0.00024 -0.00024 -1.07862 D54 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D55 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D56 -3.08730 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D57 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D58 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D59 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D60 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D61 0.19962 0.00000 0.00000 0.00139 0.00139 0.20101 D62 -1.89051 0.00001 0.00000 0.00133 0.00133 -1.88918 D63 2.27786 0.00000 0.00000 0.00125 0.00125 2.27912 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D66 -3.12612 0.00000 0.00000 -0.00017 -0.00017 -3.12629 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D70 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D71 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D74 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D75 -2.07757 0.00001 0.00000 0.00016 0.00016 -2.07740 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33344 0.00000 0.00000 0.00227 0.00227 0.33571 D78 -1.78131 0.00004 0.00000 0.00269 0.00269 -1.77862 D79 2.40321 -0.00002 0.00000 0.00183 0.00183 2.40504 D80 -0.33342 0.00000 0.00000 -0.00229 -0.00229 -0.33571 D81 1.78134 -0.00004 0.00000 -0.00272 -0.00272 1.77862 D82 -2.40319 0.00002 0.00000 -0.00185 -0.00185 -2.40504 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 41 minutes 37.9 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Mar 13 18:38:34 2018.