Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 2\Product Exo B3LYP.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.95975 -0.91331 0. C 0.9592 0.42858 0.0022 H 0.18022 -1.55184 0.38343 H 0.17913 1.06517 0.38779 C 2.18722 1.06162 -0.62646 H 2.16066 2.16831 -0.61331 C 2.18849 -1.54307 -0.63056 H 2.16323 -2.64985 -0.62108 C 2.28708 0.53371 -2.08109 H 1.44051 0.92146 -2.67335 H 3.20589 0.92956 -2.54994 C 2.28793 -1.01044 -2.08348 H 3.20711 -1.40384 -2.55361 H 1.4418 -1.39724 -2.67701 C 3.39816 0.53724 0.19376 H 3.437 0.9887 1.20355 C 3.39838 -1.02008 0.19209 H 3.43573 -1.47367 1.20105 O 4.65558 0.91709 -0.40595 O 4.65682 -1.39829 -0.4063 C 5.27525 -0.24021 -0.99435 H 6.33053 -0.23977 -0.68573 H 5.09948 -0.24006 -2.07927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3419 estimate D2E/DX2 ! ! R2 R(1,3) 1.0781 estimate D2E/DX2 ! ! R3 R(1,7) 1.5179 estimate D2E/DX2 ! ! R4 R(2,4) 1.0782 estimate D2E/DX2 ! ! R5 R(2,5) 1.5179 estimate D2E/DX2 ! ! R6 R(5,6) 1.1071 estimate D2E/DX2 ! ! R7 R(5,9) 1.5507 estimate D2E/DX2 ! ! R8 R(5,15) 1.5537 estimate D2E/DX2 ! ! R9 R(7,8) 1.1071 estimate D2E/DX2 ! ! R10 R(7,12) 1.5507 estimate D2E/DX2 ! ! R11 R(7,17) 1.5537 estimate D2E/DX2 ! ! R12 R(9,10) 1.1035 estimate D2E/DX2 ! ! R13 R(9,11) 1.1049 estimate D2E/DX2 ! ! R14 R(9,12) 1.5442 estimate D2E/DX2 ! ! R15 R(12,13) 1.1048 estimate D2E/DX2 ! ! R16 R(12,14) 1.1036 estimate D2E/DX2 ! ! R17 R(15,16) 1.1068 estimate D2E/DX2 ! ! R18 R(15,17) 1.5573 estimate D2E/DX2 ! ! R19 R(15,19) 1.444 estimate D2E/DX2 ! ! R20 R(17,18) 1.1069 estimate D2E/DX2 ! ! R21 R(17,20) 1.4439 estimate D2E/DX2 ! ! R22 R(19,21) 1.4386 estimate D2E/DX2 ! ! R23 R(20,21) 1.4385 estimate D2E/DX2 ! ! R24 R(21,22) 1.0995 estimate D2E/DX2 ! ! R25 R(21,23) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.2537 estimate D2E/DX2 ! ! A2 A(2,1,7) 114.5762 estimate D2E/DX2 ! ! A3 A(3,1,7) 119.1643 estimate D2E/DX2 ! ! A4 A(1,2,4) 126.2503 estimate D2E/DX2 ! ! A5 A(1,2,5) 114.5851 estimate D2E/DX2 ! ! A6 A(4,2,5) 119.1587 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.1148 estimate D2E/DX2 ! ! A8 A(2,5,9) 107.3756 estimate D2E/DX2 ! ! A9 A(2,5,15) 105.732 estimate D2E/DX2 ! ! A10 A(6,5,9) 110.6714 estimate D2E/DX2 ! ! A11 A(6,5,15) 110.4753 estimate D2E/DX2 ! ! A12 A(9,5,15) 109.2756 estimate D2E/DX2 ! ! A13 A(1,7,8) 113.1255 estimate D2E/DX2 ! ! A14 A(1,7,12) 107.3755 estimate D2E/DX2 ! ! A15 A(1,7,17) 105.7091 estimate D2E/DX2 ! ! A16 A(8,7,12) 110.6628 estimate D2E/DX2 ! ! A17 A(8,7,17) 110.4712 estimate D2E/DX2 ! ! A18 A(12,7,17) 109.3011 estimate D2E/DX2 ! ! A19 A(5,9,10) 109.5377 estimate D2E/DX2 ! ! A20 A(5,9,11) 109.2477 estimate D2E/DX2 ! ! A21 A(5,9,12) 109.994 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5185 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.5462 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.9257 estimate D2E/DX2 ! ! A25 A(7,12,9) 109.999 estimate D2E/DX2 ! ! A26 A(7,12,13) 109.2535 estimate D2E/DX2 ! ! A27 A(7,12,14) 109.5342 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.9274 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.543 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.5123 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.797 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.697 estimate D2E/DX2 ! ! A33 A(5,15,19) 111.756 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.1336 estimate D2E/DX2 ! ! A35 A(16,15,19) 103.9487 estimate D2E/DX2 ! ! A36 A(17,15,19) 105.218 estimate D2E/DX2 ! ! A37 A(7,17,15) 109.6978 estimate D2E/DX2 ! ! A38 A(7,17,18) 111.7754 estimate D2E/DX2 ! ! A39 A(7,17,20) 111.7827 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.1317 estimate D2E/DX2 ! ! A41 A(15,17,20) 105.2187 estimate D2E/DX2 ! ! A42 A(18,17,20) 103.9468 estimate D2E/DX2 ! ! A43 A(15,19,21) 109.4722 estimate D2E/DX2 ! ! A44 A(17,20,21) 109.4652 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1721 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.3556 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.5574 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3495 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.5653 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5042 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.004 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.1024 estimate D2E/DX2 ! ! D3 D(7,1,2,4) 179.1167 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 0.0104 estimate D2E/DX2 ! ! D5 D(2,1,7,8) -179.9056 estimate D2E/DX2 ! ! D6 D(2,1,7,12) -57.5157 estimate D2E/DX2 ! ! D7 D(2,1,7,17) 59.0859 estimate D2E/DX2 ! ! D8 D(3,1,7,8) -0.725 estimate D2E/DX2 ! ! D9 D(3,1,7,12) 121.665 estimate D2E/DX2 ! ! D10 D(3,1,7,17) -121.7334 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 179.8977 estimate D2E/DX2 ! ! D12 D(1,2,5,9) 57.5038 estimate D2E/DX2 ! ! D13 D(1,2,5,15) -59.0798 estimate D2E/DX2 ! ! D14 D(4,2,5,6) 0.723 estimate D2E/DX2 ! ! D15 D(4,2,5,9) -121.6709 estimate D2E/DX2 ! ! D16 D(4,2,5,15) 121.7455 estimate D2E/DX2 ! ! D17 D(2,5,9,10) 66.9821 estimate D2E/DX2 ! ! D18 D(2,5,9,11) -176.6928 estimate D2E/DX2 ! ! D19 D(2,5,9,12) -54.7135 estimate D2E/DX2 ! ! D20 D(6,5,9,10) -56.9156 estimate D2E/DX2 ! ! D21 D(6,5,9,11) 59.4095 estimate D2E/DX2 ! ! D22 D(6,5,9,12) -178.6112 estimate D2E/DX2 ! ! D23 D(15,5,9,10) -178.7876 estimate D2E/DX2 ! ! D24 D(15,5,9,11) -62.4625 estimate D2E/DX2 ! ! D25 D(15,5,9,12) 59.5168 estimate D2E/DX2 ! ! D26 D(2,5,15,16) -71.7395 estimate D2E/DX2 ! ! D27 D(2,5,15,17) 55.9137 estimate D2E/DX2 ! ! D28 D(2,5,15,19) 172.2127 estimate D2E/DX2 ! ! D29 D(6,5,15,16) 50.9807 estimate D2E/DX2 ! ! D30 D(6,5,15,17) 178.6339 estimate D2E/DX2 ! ! D31 D(6,5,15,19) -65.0671 estimate D2E/DX2 ! ! D32 D(9,5,15,16) 172.9709 estimate D2E/DX2 ! ! D33 D(9,5,15,17) -59.3759 estimate D2E/DX2 ! ! D34 D(9,5,15,19) 56.9231 estimate D2E/DX2 ! ! D35 D(1,7,12,9) 54.7093 estimate D2E/DX2 ! ! D36 D(1,7,12,13) 176.6976 estimate D2E/DX2 ! ! D37 D(1,7,12,14) -66.9833 estimate D2E/DX2 ! ! D38 D(8,7,12,9) 178.6148 estimate D2E/DX2 ! ! D39 D(8,7,12,13) -59.3969 estimate D2E/DX2 ! ! D40 D(8,7,12,14) 56.9222 estimate D2E/DX2 ! ! D41 D(17,7,12,9) -59.507 estimate D2E/DX2 ! ! D42 D(17,7,12,13) 62.4814 estimate D2E/DX2 ! ! D43 D(17,7,12,14) 178.8004 estimate D2E/DX2 ! ! D44 D(1,7,17,15) -56.0073 estimate D2E/DX2 ! ! D45 D(1,7,17,18) 71.6276 estimate D2E/DX2 ! ! D46 D(1,7,17,20) -172.3237 estimate D2E/DX2 ! ! D47 D(8,7,17,15) -178.7239 estimate D2E/DX2 ! ! D48 D(8,7,17,18) -51.089 estimate D2E/DX2 ! ! D49 D(8,7,17,20) 64.9597 estimate D2E/DX2 ! ! D50 D(12,7,17,15) 59.2824 estimate D2E/DX2 ! ! D51 D(12,7,17,18) -173.0827 estimate D2E/DX2 ! ! D52 D(12,7,17,20) -57.0339 estimate D2E/DX2 ! ! D53 D(5,9,12,7) 0.0068 estimate D2E/DX2 ! ! D54 D(5,9,12,13) -120.9819 estimate D2E/DX2 ! ! D55 D(5,9,12,14) 121.0964 estimate D2E/DX2 ! ! D56 D(10,9,12,7) -121.0858 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 117.9254 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 0.0037 estimate D2E/DX2 ! ! D59 D(11,9,12,7) 120.9839 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -0.0048 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -117.9265 estimate D2E/DX2 ! ! D62 D(5,15,17,7) 0.0624 estimate D2E/DX2 ! ! D63 D(5,15,17,18) -126.2468 estimate D2E/DX2 ! ! D64 D(5,15,17,20) 120.4516 estimate D2E/DX2 ! ! D65 D(16,15,17,7) 126.4012 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0921 estimate D2E/DX2 ! ! D67 D(16,15,17,20) -113.2095 estimate D2E/DX2 ! ! D68 D(19,15,17,7) -120.2944 estimate D2E/DX2 ! ! D69 D(19,15,17,18) 113.3965 estimate D2E/DX2 ! ! D70 D(19,15,17,20) 0.0948 estimate D2E/DX2 ! ! D71 D(5,15,19,21) -107.8042 estimate D2E/DX2 ! ! D72 D(16,15,19,21) 131.4608 estimate D2E/DX2 ! ! D73 D(17,15,19,21) 11.1849 estimate D2E/DX2 ! ! D74 D(7,17,20,21) 107.6627 estimate D2E/DX2 ! ! D75 D(15,17,20,21) -11.3421 estimate D2E/DX2 ! ! D76 D(18,17,20,21) -131.6154 estimate D2E/DX2 ! ! D77 D(15,19,21,20) -18.4793 estimate D2E/DX2 ! ! D78 D(15,19,21,22) -133.54 estimate D2E/DX2 ! ! D79 D(15,19,21,23) 100.3201 estimate D2E/DX2 ! ! D80 D(17,20,21,19) 18.5442 estimate D2E/DX2 ! ! D81 D(17,20,21,22) 133.609 estimate D2E/DX2 ! ! D82 D(17,20,21,23) -100.25 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 0.959752 -0.913313 0.000000 2 6 0 0.959204 0.428583 0.002198 3 1 0 0.180216 -1.551836 0.383427 4 1 0 0.179130 1.065165 0.387789 5 6 0 2.187217 1.061623 -0.626463 6 1 0 2.160657 2.168309 -0.613308 7 6 0 2.188488 -1.543075 -0.630555 8 1 0 2.163232 -2.649855 -0.621078 9 6 0 2.287078 0.533713 -2.081091 10 1 0 1.440510 0.921461 -2.673350 11 1 0 3.205887 0.929555 -2.549944 12 6 0 2.287932 -1.010443 -2.083475 13 1 0 3.207114 -1.403844 -2.553612 14 1 0 1.441799 -1.397245 -2.677007 15 6 0 3.398156 0.537237 0.193756 16 1 0 3.437002 0.988700 1.203554 17 6 0 3.398377 -1.020080 0.192094 18 1 0 3.435731 -1.473674 1.201047 19 8 0 4.655575 0.917085 -0.405949 20 8 0 4.656816 -1.398288 -0.406300 21 6 0 5.275248 -0.240214 -0.994353 22 1 0 6.330530 -0.239772 -0.685734 23 1 0 5.099481 -0.240063 -2.079266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341898 0.000000 3 H 1.078149 2.161994 0.000000 4 H 2.161973 1.078162 2.617005 0.000000 5 C 2.408215 1.517883 3.446462 2.249696 0.000000 6 H 3.363735 2.202041 4.330717 2.479026 1.107083 7 C 1.517891 2.408101 2.249754 3.446369 2.604702 8 H 2.202199 3.363768 2.479320 4.330802 3.711559 9 C 2.861227 2.472730 3.855156 3.289568 1.550678 10 H 3.277854 2.762814 4.129095 3.313956 2.183338 11 H 3.865682 3.436857 4.890465 4.220180 2.180576 12 C 2.472724 2.861179 3.289556 3.855171 2.535051 13 H 3.436887 3.865625 4.220215 4.890453 3.291295 14 H 2.762775 3.277909 3.313872 4.129258 3.287311 15 C 2.843844 2.448875 3.841268 3.267795 1.553742 16 H 3.347083 2.810066 4.211127 3.359323 2.217260 17 C 2.448508 2.843282 3.267405 3.840585 2.543704 18 H 2.808379 3.344997 3.357527 4.208627 3.365458 19 O 4.144184 3.750783 5.171801 4.548682 2.482400 20 O 3.750808 4.144474 4.548318 5.171929 3.492643 21 C 4.479431 4.479803 5.438564 5.439186 3.371358 22 H 5.456111 5.456289 6.378948 6.379266 4.343292 23 H 4.681236 4.682037 5.655508 5.656840 3.505183 6 7 8 9 10 6 H 0.000000 7 C 3.711528 0.000000 8 H 4.818171 1.107109 0.000000 9 C 2.200517 2.535118 3.504580 0.000000 10 H 2.513367 3.287312 4.181919 1.103538 0.000000 11 H 2.525386 3.291361 4.197598 1.104864 1.769704 12 C 3.504576 1.550665 2.200415 1.544158 2.190509 13 H 4.197634 2.180627 2.525257 2.196331 2.922716 14 H 4.181960 2.183295 2.513233 2.190482 2.318709 15 C 2.200716 2.543714 3.513765 2.531686 3.492893 16 H 2.514264 3.366397 4.265074 3.509734 4.361294 17 C 3.513751 1.553740 2.200681 2.969281 3.976631 18 H 4.264005 2.217024 2.514517 4.015151 4.972779 19 O 2.798781 3.491325 4.356732 2.926235 3.934180 20 O 4.358242 2.482720 2.798305 3.486146 4.567863 21 C 3.955611 3.370146 3.953523 3.272480 4.344391 22 H 4.815801 4.342598 4.814463 4.346815 5.404755 23 H 4.072588 3.502925 4.068780 2.916906 3.884603 11 12 13 14 15 11 H 0.000000 12 C 2.196321 0.000000 13 H 2.333402 1.104848 0.000000 14 H 2.922696 1.103557 1.769635 0.000000 15 C 2.778268 2.968786 3.369321 3.976284 0.000000 16 H 3.761072 4.015158 4.460203 4.973160 1.106806 17 C 3.370000 2.532073 2.778985 3.493164 1.557318 18 H 4.460748 3.510001 3.762261 4.361297 2.249402 19 O 2.588139 3.483560 3.478104 4.565324 1.443964 20 O 3.481272 2.928302 2.590872 3.936044 2.385487 21 C 2.840859 3.271620 2.839454 4.343429 2.353616 22 H 3.821779 4.346287 3.820963 5.404128 3.158491 23 H 2.274916 2.915186 2.271661 3.882654 2.943693 16 17 18 19 20 16 H 0.000000 17 C 2.249387 0.000000 18 H 2.462376 1.106855 0.000000 19 O 2.020037 2.385542 3.128288 0.000000 20 O 3.126865 1.443879 2.019974 2.315373 0.000000 21 C 3.117719 2.353400 3.118498 1.438595 1.438541 22 H 3.667568 3.158636 3.669103 2.054768 2.054644 23 H 3.879511 2.943001 3.879473 2.082315 2.082367 21 22 23 21 C 0.000000 22 H 1.099484 0.000000 23 H 1.099059 1.859412 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021091 0.672721 -0.657839 2 6 0 -2.021639 -0.669175 -0.660037 3 1 0 -2.800627 1.311244 -1.041266 4 1 0 -2.801713 -1.305757 -1.045628 5 6 0 -0.793626 -1.302215 -0.031376 6 1 0 -0.820186 -2.408901 -0.044531 7 6 0 -0.792355 1.302483 -0.027284 8 1 0 -0.817611 2.409263 -0.036761 9 6 0 -0.693765 -0.774305 1.423252 10 1 0 -1.540333 -1.162053 2.015511 11 1 0 0.225044 -1.170147 1.892105 12 6 0 -0.692911 0.769851 1.425636 13 1 0 0.226271 1.163252 1.895773 14 1 0 -1.539044 1.156653 2.019168 15 6 0 0.417313 -0.777829 -0.851595 16 1 0 0.456159 -1.229292 -1.861393 17 6 0 0.417534 0.779488 -0.849933 18 1 0 0.454888 1.233082 -1.858886 19 8 0 1.674732 -1.157677 -0.251890 20 8 0 1.675973 1.157696 -0.251539 21 6 0 2.294405 -0.000378 0.336514 22 1 0 3.349687 -0.000820 0.027895 23 1 0 2.118638 -0.000529 1.421427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947985 1.1848926 1.0822478 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 675.1405827079 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) = -500.580164840 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 -19.14760 -10.27740 -10.24074 -10.24056 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18545 -10.18462 -10.18386 Alpha occ. eigenvalues -- -10.18366 -1.06638 -0.98000 -0.86156 -0.74917 Alpha occ. eigenvalues -- -0.74811 -0.74035 -0.63808 -0.61419 -0.59074 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50802 -0.49501 -0.47927 Alpha occ. eigenvalues -- -0.44838 -0.43069 -0.42884 -0.40661 -0.40358 Alpha occ. eigenvalues -- -0.39715 -0.38513 -0.37261 -0.35266 -0.32932 Alpha occ. eigenvalues -- -0.32198 -0.30261 -0.30196 -0.26086 -0.25982 Alpha occ. eigenvalues -- -0.23698 Alpha virt. eigenvalues -- 0.01188 0.07740 0.09615 0.10964 0.12299 Alpha virt. eigenvalues -- 0.13055 0.13834 0.14127 0.15498 0.17102 Alpha virt. eigenvalues -- 0.17111 0.17180 0.19828 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21289 0.22473 0.22575 0.24149 0.24401 Alpha virt. eigenvalues -- 0.25306 0.27980 0.31422 0.34446 0.39521 Alpha virt. eigenvalues -- 0.42258 0.48618 0.49999 0.51479 0.53133 Alpha virt. eigenvalues -- 0.54813 0.55658 0.56264 0.59280 0.59888 Alpha virt. eigenvalues -- 0.60436 0.62270 0.63956 0.64073 0.66157 Alpha virt. eigenvalues -- 0.67634 0.67880 0.71023 0.71294 0.76824 Alpha virt. eigenvalues -- 0.79120 0.80525 0.80985 0.82920 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84420 0.85296 0.85982 0.86573 Alpha virt. eigenvalues -- 0.87997 0.89803 0.91343 0.91365 0.93363 Alpha virt. eigenvalues -- 0.93764 0.94215 0.96163 1.03125 1.03660 Alpha virt. eigenvalues -- 1.07402 1.10326 1.11344 1.16170 1.17376 Alpha virt. eigenvalues -- 1.20406 1.22210 1.25957 1.30548 1.33186 Alpha virt. eigenvalues -- 1.37732 1.39366 1.49015 1.49427 1.53752 Alpha virt. eigenvalues -- 1.58182 1.58966 1.63602 1.64038 1.67749 Alpha virt. eigenvalues -- 1.69802 1.71814 1.73135 1.76151 1.77601 Alpha virt. eigenvalues -- 1.79279 1.82320 1.82691 1.86579 1.89718 Alpha virt. eigenvalues -- 1.92394 1.93218 1.96646 1.99083 2.00899 Alpha virt. eigenvalues -- 2.02543 2.04855 2.05040 2.07259 2.10157 Alpha virt. eigenvalues -- 2.11846 2.12484 2.18821 2.19871 2.20267 Alpha virt. eigenvalues -- 2.23610 2.25158 2.30635 2.35113 2.37174 Alpha virt. eigenvalues -- 2.38500 2.40625 2.42823 2.43794 2.44702 Alpha virt. eigenvalues -- 2.47300 2.53461 2.57486 2.60870 2.66162 Alpha virt. eigenvalues -- 2.66694 2.69704 2.69747 2.73111 2.77447 Alpha virt. eigenvalues -- 2.78639 2.82346 2.87191 2.89521 2.91331 Alpha virt. eigenvalues -- 2.99831 3.15186 3.99726 4.17102 4.18450 Alpha virt. eigenvalues -- 4.26444 4.28147 4.41687 4.42827 4.55715 Alpha virt. eigenvalues -- 4.56499 4.70950 5.02846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984085 0.652753 0.367395 -0.047103 -0.049411 0.006469 2 C 0.652753 4.983893 -0.047094 0.367394 0.343096 -0.033929 3 H 0.367395 -0.047094 0.592866 -0.006085 0.005331 -0.000115 4 H -0.047103 0.367394 -0.006085 0.592883 -0.044080 -0.006164 5 C -0.049411 0.343096 0.005331 -0.044080 5.068051 0.369559 6 H 0.006469 -0.033929 -0.000115 -0.006164 0.369559 0.608520 7 C 0.342889 -0.049382 -0.044076 0.005333 0.008547 -0.000039 8 H -0.033909 0.006469 -0.006164 -0.000115 -0.000038 0.000001 9 C -0.034121 -0.027279 -0.000178 0.003724 0.345154 -0.040271 10 H 0.002035 -0.004711 -0.000009 0.000539 -0.030133 -0.002431 11 H 0.000923 0.005229 0.000021 -0.000204 -0.033165 -0.001191 12 C -0.027253 -0.034138 0.003725 -0.000178 -0.039873 0.005118 13 H 0.005232 0.000924 -0.000204 0.000021 0.001515 -0.000133 14 H -0.004730 0.002036 0.000540 -0.000009 0.001720 -0.000147 15 C -0.016850 -0.036275 -0.000007 0.002530 0.344400 -0.035550 16 H 0.001162 0.001900 0.000006 0.000256 -0.057146 -0.004837 17 C -0.036288 -0.016849 0.002526 -0.000006 -0.046622 0.005106 18 H 0.001913 0.001157 0.000260 0.000006 0.003151 -0.000130 19 O 0.000859 0.002647 0.000003 -0.000059 -0.046738 0.000918 20 O 0.002650 0.000857 -0.000059 0.000003 -0.001087 -0.000068 21 C -0.000136 -0.000137 0.000001 0.000001 0.000743 -0.000359 22 H 0.000015 0.000015 0.000000 0.000000 -0.000398 -0.000002 23 H -0.000114 -0.000113 0.000001 0.000001 0.002593 0.000074 7 8 9 10 11 12 1 C 0.342889 -0.033909 -0.034121 0.002035 0.000923 -0.027253 2 C -0.049382 0.006469 -0.027279 -0.004711 0.005229 -0.034138 3 H -0.044076 -0.006164 -0.000178 -0.000009 0.000021 0.003725 4 H 0.005333 -0.000115 0.003724 0.000539 -0.000204 -0.000178 5 C 0.008547 -0.000038 0.345154 -0.030133 -0.033165 -0.039873 6 H -0.000039 0.000001 -0.040271 -0.002431 -0.001191 0.005118 7 C 5.068258 0.369559 -0.039859 0.001717 0.001513 0.345144 8 H 0.369559 0.608508 0.005117 -0.000147 -0.000133 -0.040290 9 C -0.039859 0.005117 5.092575 0.368131 0.360277 0.356020 10 H 0.001717 -0.000147 0.368131 0.593538 -0.035483 -0.031213 11 H 0.001513 -0.000133 0.360277 -0.035483 0.592650 -0.034267 12 C 0.345144 -0.040290 0.356020 -0.031213 -0.034267 5.092564 13 H -0.033181 -0.001192 -0.034296 0.004334 -0.010904 0.360278 14 H -0.030106 -0.002432 -0.031215 -0.011327 0.004334 0.368147 15 C -0.046630 0.005108 -0.024999 0.004390 -0.010034 -0.024043 16 H 0.003158 -0.000130 0.005561 -0.000132 0.000241 0.000034 17 C 0.344428 -0.035563 -0.024037 0.000180 0.002705 -0.024971 18 H -0.057191 -0.004828 0.000034 0.000008 -0.000033 0.005563 19 O -0.001118 -0.000068 -0.002166 0.000186 0.010324 0.000948 20 O -0.046703 0.000922 0.000933 -0.000018 -0.000403 -0.002128 21 C 0.000711 -0.000361 0.000526 0.000028 -0.000877 0.000535 22 H -0.000397 -0.000002 0.000144 -0.000002 0.000142 0.000144 23 H 0.002600 0.000075 -0.000999 0.000003 0.000129 -0.001006 13 14 15 16 17 18 1 C 0.005232 -0.004730 -0.016850 0.001162 -0.036288 0.001913 2 C 0.000924 0.002036 -0.036275 0.001900 -0.016849 0.001157 3 H -0.000204 0.000540 -0.000007 0.000006 0.002526 0.000260 4 H 0.000021 -0.000009 0.002530 0.000256 -0.000006 0.000006 5 C 0.001515 0.001720 0.344400 -0.057146 -0.046622 0.003151 6 H -0.000133 -0.000147 -0.035550 -0.004837 0.005106 -0.000130 7 C -0.033181 -0.030106 -0.046630 0.003158 0.344428 -0.057191 8 H -0.001192 -0.002432 0.005108 -0.000130 -0.035563 -0.004828 9 C -0.034296 -0.031215 -0.024999 0.005561 -0.024037 0.000034 10 H 0.004334 -0.011327 0.004390 -0.000132 0.000180 0.000008 11 H -0.010904 0.004334 -0.010034 0.000241 0.002705 -0.000033 12 C 0.360278 0.368147 -0.024043 0.000034 -0.024971 0.005563 13 H 0.592826 -0.035498 0.002705 -0.000033 -0.010007 0.000239 14 H -0.035498 0.593505 0.000180 0.000008 0.004387 -0.000132 15 C 0.002705 0.000180 4.901192 0.374914 0.326123 -0.034057 16 H -0.000033 0.000008 0.374914 0.607801 -0.034078 -0.005361 17 C -0.010007 0.004387 0.326123 -0.034078 4.901045 0.374913 18 H 0.000239 -0.000132 -0.034057 -0.005361 0.374913 0.607780 19 O -0.000409 -0.000019 0.219222 -0.044333 -0.031243 0.002539 20 O 0.010261 0.000182 -0.031274 0.002534 0.219256 -0.044319 21 C -0.000876 0.000028 -0.053690 0.005778 -0.053648 0.005789 22 H 0.000142 -0.000002 0.002732 0.000197 0.002752 0.000195 23 H 0.000134 0.000004 0.002408 -0.000562 0.002371 -0.000562 19 20 21 22 23 1 C 0.000859 0.002650 -0.000136 0.000015 -0.000114 2 C 0.002647 0.000857 -0.000137 0.000015 -0.000113 3 H 0.000003 -0.000059 0.000001 0.000000 0.000001 4 H -0.000059 0.000003 0.000001 0.000000 0.000001 5 C -0.046738 -0.001087 0.000743 -0.000398 0.002593 6 H 0.000918 -0.000068 -0.000359 -0.000002 0.000074 7 C -0.001118 -0.046703 0.000711 -0.000397 0.002600 8 H -0.000068 0.000922 -0.000361 -0.000002 0.000075 9 C -0.002166 0.000933 0.000526 0.000144 -0.000999 10 H 0.000186 -0.000018 0.000028 -0.000002 0.000003 11 H 0.010324 -0.000403 -0.000877 0.000142 0.000129 12 C 0.000948 -0.002128 0.000535 0.000144 -0.001006 13 H -0.000409 0.010261 -0.000876 0.000142 0.000134 14 H -0.000019 0.000182 0.000028 -0.000002 0.000004 15 C 0.219222 -0.031274 -0.053690 0.002732 0.002408 16 H -0.044333 0.002534 0.005778 0.000197 -0.000562 17 C -0.031243 0.219256 -0.053648 0.002752 0.002371 18 H 0.002539 -0.044319 0.005789 0.000195 -0.000562 19 O 8.286495 -0.046081 0.254730 -0.034323 -0.052607 20 O -0.046081 8.286296 0.254793 -0.034332 -0.052581 21 C 0.254730 0.254793 4.661012 0.371804 0.347618 22 H -0.034323 -0.034332 0.371804 0.604586 -0.062558 23 H -0.052607 -0.052581 0.347618 -0.062558 0.684375 Mulliken charges: 1 1 C -0.118464 2 C -0.118460 3 H 0.131316 4 H 0.131314 5 C -0.145168 6 H 0.129601 7 C -0.145175 8 H 0.129612 9 C -0.278776 10 H 0.140519 11 H 0.148204 12 C -0.278860 13 H 0.148123 14 H 0.140546 15 C 0.127507 16 H 0.143061 17 C 0.127520 18 H 0.143068 19 O -0.519708 20 O -0.519634 21 C 0.205988 22 H 0.149147 23 H 0.128719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012852 2 C 0.012854 5 C -0.015567 7 C -0.015563 9 C 0.009946 12 C 0.009809 15 C 0.270568 17 C 0.270588 19 O -0.519708 20 O -0.519634 21 C 0.483855 Electronic spatial extent (au): = 1324.6293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3642 Y= 0.0006 Z= 0.1181 Tot= 1.3693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5490 YY= -66.7307 ZZ= -63.3232 XY= -0.0038 XZ= 2.0343 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3186 YY= -1.8631 ZZ= 1.5445 XY= -0.0038 XZ= 2.0343 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.3035 YYY= 0.0166 ZZZ= -2.7075 XYY= -9.5805 XXY= -0.0146 XXZ= 1.7939 XZZ= 6.5413 YZZ= -0.0069 YYZ= -2.7174 XYZ= -0.0090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7860 YYYY= -450.8869 ZZZZ= -383.5582 XXXY= -0.0472 XXXZ= 15.5896 YYYX= -0.0164 YYYZ= 0.0073 ZZZX= -8.5370 ZZZY= 0.0182 XXYY= -233.9521 XXZZ= -209.3900 YYZZ= -136.5637 XXYZ= 0.0112 YYXZ= 4.0984 ZZXY= 0.0150 N-N= 6.751405827079D+02 E-N=-2.515445889833D+03 KE= 4.958037481728D+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 0.004624041 0.001138566 -0.002580393 2 6 0.004608101 -0.001118890 -0.002555534 3 1 -0.006993242 0.000391688 0.003534635 4 1 -0.006990181 -0.000413905 0.003524706 5 6 -0.002817852 0.001753754 0.004896013 6 1 0.000267239 -0.008619106 0.000966394 7 6 -0.002831571 -0.001790087 0.004895871 8 1 0.000247298 0.008631170 0.001014328 9 6 0.003464851 0.007581469 -0.007573438 10 1 0.003957472 -0.000770032 0.004249491 11 1 -0.005331038 -0.001228918 0.002948745 12 6 0.003456508 -0.007536939 -0.007595932 13 1 -0.005319820 0.001205680 0.002945568 14 1 0.003966571 0.000758662 0.004256220 15 6 0.012861244 0.007606184 -0.002833559 16 1 -0.006850134 -0.006276014 -0.006241406 17 6 0.012859924 -0.007610655 -0.002790282 18 1 -0.006821166 0.006298576 -0.006273339 19 8 0.003177093 -0.013102388 -0.004443894 20 8 0.003157531 0.013097507 -0.004466403 21 6 -0.018737371 -0.000006645 0.023628378 22 1 -0.001414242 0.000000136 -0.009490592 23 1 0.007458743 0.000010188 -0.000015577 ------------------------------------------------------------------- Cartesian Forces: Max 0.023628378 RMS 0.006566035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013105743 RMS 0.003039187 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 0.01259 0.01616 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03936 0.04344 0.04366 0.04909 0.04954 Eigenvalues --- 0.05169 0.05230 0.05500 0.06859 0.07170 Eigenvalues --- 0.07700 0.07766 0.07850 0.07851 0.08374 Eigenvalues --- 0.08431 0.08737 0.09521 0.10107 0.10364 Eigenvalues --- 0.11510 0.11978 0.12056 0.15988 0.15998 Eigenvalues --- 0.16291 0.18920 0.20784 0.23753 0.24150 Eigenvalues --- 0.25432 0.25788 0.27147 0.27715 0.27797 Eigenvalues --- 0.29923 0.32908 0.32911 0.32935 0.32941 Eigenvalues --- 0.33150 0.33152 0.33292 0.33294 0.33739 Eigenvalues --- 0.33786 0.36122 0.36217 0.36219 0.36261 Eigenvalues --- 0.39136 0.39352 0.50970 RFO step: Lambda=-7.83857371D-03 EMin= 3.62544394D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02388206 RMS(Int)= 0.00060994 Iteration 2 RMS(Cart)= 0.00055021 RMS(Int)= 0.00029871 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53582 -0.00439 0.00000 -0.00995 -0.01006 2.52576 R2 2.03741 0.00608 0.00000 0.01643 0.01643 2.05384 R3 2.86840 0.00113 0.00000 0.00183 0.00179 2.87018 R4 2.03743 0.00607 0.00000 0.01641 0.01641 2.05385 R5 2.86838 0.00114 0.00000 0.00183 0.00179 2.87018 R6 2.09208 -0.00861 0.00000 -0.02556 -0.02556 2.06653 R7 2.93036 -0.00017 0.00000 0.00120 0.00112 2.93148 R8 2.93615 -0.00189 0.00000 -0.00689 -0.00677 2.92938 R9 2.09213 -0.00863 0.00000 -0.02560 -0.02560 2.06653 R10 2.93033 -0.00016 0.00000 0.00119 0.00111 2.93144 R11 2.93614 -0.00189 0.00000 -0.00689 -0.00678 2.92936 R12 2.08539 -0.00559 0.00000 -0.01640 -0.01640 2.06899 R13 2.08789 -0.00612 0.00000 -0.01805 -0.01805 2.06984 R14 2.91804 0.00364 0.00000 0.01768 0.01743 2.93547 R15 2.08786 -0.00611 0.00000 -0.01800 -0.01800 2.06986 R16 2.08542 -0.00560 0.00000 -0.01643 -0.01643 2.06899 R17 2.09156 -0.00849 0.00000 -0.02519 -0.02519 2.06637 R18 2.94290 -0.00454 0.00000 -0.01513 -0.01496 2.92795 R19 2.72870 -0.00486 0.00000 -0.01190 -0.01194 2.71676 R20 2.09165 -0.00853 0.00000 -0.02530 -0.02530 2.06636 R21 2.72854 -0.00485 0.00000 -0.01185 -0.01189 2.71664 R22 2.71855 -0.01311 0.00000 -0.03324 -0.03310 2.68545 R23 2.71845 -0.01309 0.00000 -0.03319 -0.03305 2.68539 R24 2.07772 -0.00402 0.00000 -0.01165 -0.01165 2.06608 R25 2.07692 -0.00118 0.00000 -0.00341 -0.00341 2.07351 A1 2.20354 -0.00495 0.00000 -0.02714 -0.02712 2.17642 A2 1.99973 -0.00017 0.00000 -0.00580 -0.00586 1.99387 A3 2.07981 0.00513 0.00000 0.03301 0.03303 2.11284 A4 2.20348 -0.00495 0.00000 -0.02711 -0.02709 2.17639 A5 1.99989 -0.00018 0.00000 -0.00587 -0.00592 1.99396 A6 2.07971 0.00514 0.00000 0.03304 0.03306 2.11278 A7 1.97423 -0.00101 0.00000 -0.01250 -0.01247 1.96175 A8 1.87406 0.00148 0.00000 0.01235 0.01238 1.88643 A9 1.84537 0.00093 0.00000 0.01536 0.01538 1.86075 A10 1.93158 -0.00012 0.00000 0.00308 0.00297 1.93455 A11 1.92816 -0.00022 0.00000 -0.01023 -0.01027 1.91789 A12 1.90722 -0.00100 0.00000 -0.00715 -0.00717 1.90005 A13 1.97441 -0.00101 0.00000 -0.01258 -0.01254 1.96187 A14 1.87406 0.00147 0.00000 0.01234 0.01237 1.88642 A15 1.84497 0.00093 0.00000 0.01549 0.01550 1.86048 A16 1.93143 -0.00011 0.00000 0.00318 0.00307 1.93450 A17 1.92809 -0.00022 0.00000 -0.01025 -0.01029 1.91779 A18 1.90766 -0.00101 0.00000 -0.00729 -0.00731 1.90036 A19 1.91179 -0.00083 0.00000 -0.01326 -0.01322 1.89857 A20 1.90673 0.00013 0.00000 -0.00056 -0.00050 1.90623 A21 1.91976 -0.00144 0.00000 -0.01041 -0.01042 1.90934 A22 1.85910 -0.00024 0.00000 0.00182 0.00169 1.86079 A23 1.92940 0.00113 0.00000 0.00987 0.00979 1.93918 A24 1.93602 0.00125 0.00000 0.01258 0.01249 1.94851 A25 1.91984 -0.00143 0.00000 -0.01042 -0.01044 1.90941 A26 1.90683 0.00013 0.00000 -0.00059 -0.00053 1.90630 A27 1.91173 -0.00083 0.00000 -0.01325 -0.01321 1.89852 A28 1.93605 0.00126 0.00000 0.01259 0.01250 1.94855 A29 1.92934 0.00113 0.00000 0.00993 0.00984 1.93918 A30 1.85899 -0.00024 0.00000 0.00179 0.00166 1.86065 A31 1.95123 -0.00290 0.00000 -0.03699 -0.03842 1.91281 A32 1.91457 0.00026 0.00000 -0.00345 -0.00359 1.91098 A33 1.95051 0.00338 0.00000 0.03618 0.03608 1.98659 A34 1.99201 -0.00099 0.00000 -0.03074 -0.03188 1.96013 A35 1.81425 0.00221 0.00000 0.04234 0.04302 1.85727 A36 1.83640 -0.00157 0.00000 -0.00050 -0.00067 1.83574 A37 1.91459 0.00026 0.00000 -0.00345 -0.00360 1.91099 A38 1.95085 -0.00290 0.00000 -0.03699 -0.03841 1.91244 A39 1.95098 0.00337 0.00000 0.03616 0.03606 1.98704 A40 1.99197 -0.00099 0.00000 -0.03072 -0.03186 1.96012 A41 1.83641 -0.00157 0.00000 -0.00052 -0.00069 1.83572 A42 1.81421 0.00221 0.00000 0.04234 0.04301 1.85723 A43 1.91065 -0.00020 0.00000 -0.00802 -0.00776 1.90289 A44 1.91053 -0.00020 0.00000 -0.00798 -0.00772 1.90281 A45 1.87051 0.00354 0.00000 0.01822 0.01797 1.88847 A46 1.87371 0.00156 0.00000 0.02209 0.02139 1.89510 A47 1.91214 0.00106 0.00000 0.00952 0.00937 1.92151 A48 1.87360 0.00156 0.00000 0.02205 0.02136 1.89496 A49 1.91228 0.00107 0.00000 0.00963 0.00948 1.92176 A50 2.01593 -0.00799 0.00000 -0.07507 -0.07500 1.94093 D1 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D2 -3.12593 -0.00083 0.00000 -0.00511 -0.00492 -3.13084 D3 3.12618 0.00083 0.00000 0.00496 0.00476 3.13094 D4 0.00018 0.00000 0.00000 -0.00008 -0.00007 0.00011 D5 -3.13995 -0.00112 0.00000 -0.01267 -0.01256 3.13068 D6 -1.00384 -0.00086 0.00000 -0.00803 -0.00812 -1.01196 D7 1.03124 -0.00087 0.00000 -0.00299 -0.00275 1.02849 D8 -0.01265 -0.00044 0.00000 -0.00857 -0.00848 -0.02113 D9 2.12345 -0.00019 0.00000 -0.00393 -0.00404 2.11942 D10 -2.12465 -0.00020 0.00000 0.00111 0.00133 -2.12332 D11 3.13981 0.00111 0.00000 0.01268 0.01257 -3.13081 D12 1.00363 0.00087 0.00000 0.00812 0.00821 1.01184 D13 -1.03114 0.00087 0.00000 0.00298 0.00274 -1.02840 D14 0.01262 0.00044 0.00000 0.00858 0.00849 0.02111 D15 -2.12356 0.00020 0.00000 0.00402 0.00413 -2.11943 D16 2.12486 0.00020 0.00000 -0.00112 -0.00134 2.12352 D17 1.16906 -0.00021 0.00000 -0.00865 -0.00865 1.16041 D18 -3.08387 -0.00088 0.00000 -0.01427 -0.01431 -3.09818 D19 -0.95493 -0.00016 0.00000 -0.00566 -0.00580 -0.96073 D20 -0.99336 0.00014 0.00000 -0.00328 -0.00330 -0.99666 D21 1.03689 -0.00054 0.00000 -0.00890 -0.00895 1.02794 D22 -3.11735 0.00019 0.00000 -0.00030 -0.00045 -3.11780 D23 -3.12043 0.00115 0.00000 0.01224 0.01230 -3.10814 D24 -1.09018 0.00048 0.00000 0.00662 0.00664 -1.08353 D25 1.03876 0.00120 0.00000 0.01523 0.01515 1.05391 D26 -1.25209 0.00280 0.00000 0.07112 0.07062 -1.18147 D27 0.97588 -0.00051 0.00000 -0.00025 -0.00011 0.97577 D28 3.00568 -0.00027 0.00000 0.01858 0.01879 3.02447 D29 0.88978 0.00203 0.00000 0.05967 0.05911 0.94889 D30 3.11775 -0.00128 0.00000 -0.01170 -0.01161 3.10614 D31 -1.13563 -0.00104 0.00000 0.00713 0.00729 -1.12835 D32 3.01891 0.00108 0.00000 0.05220 0.05163 3.07055 D33 -1.03631 -0.00223 0.00000 -0.01917 -0.01909 -1.05539 D34 0.99350 -0.00199 0.00000 -0.00034 -0.00019 0.99331 D35 0.95486 0.00016 0.00000 0.00571 0.00584 0.96070 D36 3.08395 0.00088 0.00000 0.01429 0.01433 3.09828 D37 -1.16908 0.00020 0.00000 0.00863 0.00863 -1.16045 D38 3.11742 -0.00019 0.00000 0.00031 0.00046 3.11787 D39 -1.03667 0.00054 0.00000 0.00890 0.00895 -1.02773 D40 0.99348 -0.00014 0.00000 0.00323 0.00324 0.99672 D41 -1.03859 -0.00120 0.00000 -0.01527 -0.01519 -1.05378 D42 1.09051 -0.00048 0.00000 -0.00668 -0.00670 1.08381 D43 3.12066 -0.00116 0.00000 -0.01235 -0.01240 3.10825 D44 -0.97751 0.00052 0.00000 0.00080 0.00065 -0.97686 D45 1.25014 -0.00279 0.00000 -0.07050 -0.07000 1.18013 D46 -3.00762 0.00028 0.00000 -0.01800 -0.01822 -3.02583 D47 -3.11932 0.00129 0.00000 0.01226 0.01218 -3.10714 D48 -0.89167 -0.00202 0.00000 -0.05904 -0.05848 -0.95015 D49 1.13376 0.00105 0.00000 -0.00654 -0.00669 1.12707 D50 1.03467 0.00223 0.00000 0.01972 0.01963 1.05431 D51 -3.02086 -0.00108 0.00000 -0.05158 -0.05102 -3.07189 D52 -0.99543 0.00199 0.00000 0.00092 0.00076 -0.99467 D53 0.00012 0.00000 0.00000 -0.00006 -0.00006 0.00006 D54 -2.11153 -0.00003 0.00000 -0.00063 -0.00056 -2.11209 D55 2.11353 -0.00124 0.00000 -0.01701 -0.01705 2.09648 D56 -2.11335 0.00124 0.00000 0.01693 0.01697 -2.09638 D57 2.05819 0.00121 0.00000 0.01636 0.01648 2.07466 D58 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D59 2.11157 0.00003 0.00000 0.00055 0.00048 2.11204 D60 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00011 D61 -2.05821 -0.00121 0.00000 -0.01641 -0.01652 -2.07472 D62 0.00109 -0.00001 0.00000 -0.00037 -0.00037 0.00072 D63 -2.20342 0.00444 0.00000 0.07583 0.07549 -2.12793 D64 2.10228 0.00323 0.00000 0.04037 0.04020 2.14248 D65 2.20612 -0.00445 0.00000 -0.07661 -0.07628 2.12984 D66 0.00161 0.00000 0.00000 -0.00042 -0.00042 0.00119 D67 -1.97588 -0.00122 0.00000 -0.03588 -0.03571 -2.01159 D68 -2.09953 -0.00324 0.00000 -0.04114 -0.04097 -2.14051 D69 1.97914 0.00121 0.00000 0.03506 0.03488 2.01403 D70 0.00166 -0.00001 0.00000 -0.00040 -0.00040 0.00125 D71 -1.88154 -0.00143 0.00000 -0.01793 -0.01800 -1.89954 D72 2.29442 -0.00108 0.00000 -0.01855 -0.01939 2.27503 D73 0.19521 -0.00028 0.00000 -0.00312 -0.00299 0.19223 D74 1.87907 0.00144 0.00000 0.01860 0.01866 1.89773 D75 -0.19796 0.00029 0.00000 0.00380 0.00366 -0.19429 D76 -2.29712 0.00109 0.00000 0.01922 0.02006 -2.27706 D77 -0.32252 -0.00047 0.00000 0.00150 0.00132 -0.32121 D78 -2.33071 -0.00477 0.00000 -0.04366 -0.04410 -2.37481 D79 1.75092 0.00342 0.00000 0.02871 0.02882 1.77974 D80 0.32366 0.00047 0.00000 -0.00178 -0.00160 0.32206 D81 2.33192 0.00477 0.00000 0.04341 0.04385 2.37576 D82 -1.74969 -0.00342 0.00000 -0.02891 -0.02903 -1.77873 Item Value Threshold Converged? Maximum Force 0.013106 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.133564 0.001800 NO RMS Displacement 0.023921 0.001200 NO Predicted change in Energy=-4.224094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959127 -0.910568 0.006267 2 6 0 0.958635 0.426005 0.008366 3 1 0 0.162530 -1.530210 0.409641 4 1 0 0.161563 1.043768 0.413685 5 6 0 2.186552 1.051170 -0.630568 6 1 0 2.159976 2.144057 -0.602922 7 6 0 2.187625 -1.532696 -0.634524 8 1 0 2.162111 -2.625691 -0.610302 9 6 0 2.283221 0.538223 -2.091383 10 1 0 1.435225 0.932974 -2.660413 11 1 0 3.188327 0.943279 -2.556600 12 6 0 2.283917 -1.015159 -2.093725 13 1 0 3.189331 -1.418040 -2.560252 14 1 0 1.436297 -1.408954 -2.663982 15 6 0 3.412246 0.533226 0.164669 16 1 0 3.394363 0.947071 1.176651 17 6 0 3.412539 -1.016175 0.162822 18 1 0 3.393609 -1.432424 1.173789 19 8 0 4.676548 0.910594 -0.406261 20 8 0 4.677647 -1.391670 -0.407402 21 6 0 5.293194 -0.239984 -0.967851 22 1 0 6.350395 -0.239713 -0.689142 23 1 0 5.170160 -0.239348 -2.058184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336574 0.000000 3 H 1.086845 2.149786 0.000000 4 H 2.149774 1.086848 2.573982 0.000000 5 C 2.400114 1.518832 3.441253 2.278398 0.000000 6 H 3.338246 2.183712 4.302942 2.497554 1.093559 7 C 1.518836 2.400048 2.278441 3.441197 2.583869 8 H 2.183798 3.338256 2.497736 4.302984 3.676998 9 C 2.872692 2.485170 3.876967 3.321502 1.551270 10 H 3.276660 2.757995 4.136697 3.329349 2.167655 11 H 3.869673 3.437754 4.906341 4.241933 2.173659 12 C 2.485151 2.872649 3.321506 3.876941 2.533776 13 H 3.437784 3.869665 4.241977 4.906341 3.290326 14 H 2.757954 3.276687 3.329316 4.136765 3.278698 15 C 2.850865 2.460922 3.857258 3.299940 1.550160 16 H 3.278872 2.751213 4.143667 3.323020 2.176163 17 C 2.460670 2.850506 3.299653 3.856831 2.531093 18 H 2.749936 3.277357 3.321650 4.141909 3.298626 19 O 4.160052 3.772217 5.196112 4.590766 2.504028 20 O 3.772264 4.160271 4.590538 5.196206 3.496116 21 C 4.492519 4.492766 5.466798 5.467202 3.381134 22 H 5.477172 5.477296 6.415791 6.416011 4.359748 23 H 4.737647 4.738172 5.729995 5.730844 3.550415 6 7 8 9 10 6 H 0.000000 7 C 3.676993 0.000000 8 H 4.769754 1.093561 0.000000 9 C 2.193036 2.533828 3.495515 0.000000 10 H 2.495046 3.278698 4.170781 1.094861 0.000000 11 H 2.513212 3.290324 4.192701 1.095314 1.756204 12 C 3.495497 1.551252 2.192988 1.553384 2.199235 13 H 4.192761 2.173704 2.513147 2.206318 2.934994 14 H 4.170799 2.167604 2.494967 2.199239 2.341931 15 C 2.179943 2.531096 3.484563 2.522795 3.471239 16 H 2.474543 3.299366 4.180464 3.475893 4.308303 17 C 3.484587 1.550152 2.179870 2.961917 3.959748 18 H 4.179685 2.175879 2.474561 3.972123 4.912380 19 O 2.809491 3.495213 4.343886 2.950645 3.948148 20 O 4.344912 2.504333 2.809253 3.506217 4.581848 21 C 3.953971 3.380351 3.952609 3.305733 4.373160 22 H 4.821764 4.359294 4.820875 4.371884 5.424021 23 H 4.106047 3.548954 4.103578 2.990006 3.960652 11 12 13 14 15 11 H 0.000000 12 C 2.206283 0.000000 13 H 2.361322 1.095324 0.000000 14 H 2.934985 1.094865 1.756124 0.000000 15 C 2.761084 2.961582 3.358918 3.959509 0.000000 16 H 3.738933 3.972253 4.427215 4.912773 1.093477 17 C 3.359313 2.523052 2.761602 3.471402 1.549403 18 H 4.427403 3.475942 3.739652 4.308145 2.209627 19 O 2.615306 3.504389 3.503431 4.580048 1.437646 20 O 3.505582 2.952184 2.617354 3.949532 2.373548 21 C 2.890450 3.305183 2.889602 4.372529 2.327750 22 H 3.858178 4.371546 3.857698 5.423604 3.155811 23 H 2.361077 2.988903 2.359040 3.959382 2.937381 16 17 18 19 20 16 H 0.000000 17 C 2.209642 0.000000 18 H 2.379497 1.093470 0.000000 19 O 2.037385 2.373608 3.103583 0.000000 20 O 3.102539 1.437585 2.037297 2.302265 0.000000 21 C 3.100572 2.327607 3.101122 1.421079 1.421049 22 H 3.691580 3.155904 3.692648 2.050608 2.050480 23 H 3.876235 2.936930 3.876237 2.072407 2.072558 21 22 23 21 C 0.000000 22 H 1.093322 0.000000 23 H 1.097253 1.807548 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.027378 0.669550 -0.667833 2 6 0 -2.027736 -0.667023 -0.669463 3 1 0 -2.823948 1.288971 -1.071598 4 1 0 -2.824657 -1.285009 -1.074738 5 6 0 -0.799895 -1.291841 -0.030041 6 1 0 -0.826356 -2.384740 -0.057310 7 6 0 -0.799082 1.292026 -0.026993 8 1 0 -0.824700 2.385010 -0.051604 9 6 0 -0.703595 -0.778372 1.430614 10 1 0 -1.551676 -1.173008 1.999598 11 1 0 0.201450 -1.183173 1.896170 12 6 0 -0.703055 0.775011 1.432411 13 1 0 0.202217 1.178147 1.898994 14 1 0 -1.550839 1.168922 2.002345 15 6 0 0.425921 -0.774054 -0.825194 16 1 0 0.408300 -1.188256 -1.837033 17 6 0 0.426058 0.775348 -0.823890 18 1 0 0.407307 1.191240 -1.835008 19 8 0 1.690136 -1.151095 -0.253855 20 8 0 1.691005 1.151170 -0.253523 21 6 0 2.306545 -0.000257 0.307464 22 1 0 3.363806 -0.000521 0.028986 23 1 0 2.183273 -0.000522 1.397771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0130901 1.1749312 1.0760870 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 675.8542126500 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Product Exo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 0.000256 -0.000049 Ang= 0.04 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) = -500.584499509 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.002366009 -0.003902876 -0.000526096 2 6 0.002356835 0.003908052 -0.000500631 3 1 -0.000603258 0.000891456 0.000150545 4 1 -0.000603169 -0.000893567 0.000145894 5 6 -0.000869345 0.000341497 0.001086850 6 1 0.000164538 0.000330161 -0.000217687 7 6 -0.000872079 -0.000353797 0.001084775 8 1 0.000155280 -0.000328972 -0.000211590 9 6 -0.000461400 0.000842551 -0.001467039 10 1 -0.000100178 -0.000523357 -0.000122728 11 1 0.000182028 -0.000445189 0.000568248 12 6 -0.000456978 -0.000841762 -0.001478495 13 1 0.000185226 0.000445831 0.000573047 14 1 -0.000101484 0.000525385 -0.000121369 15 6 0.004621725 0.002846970 -0.001443251 16 1 -0.000680359 -0.000481842 0.000640241 17 6 0.004613000 -0.002834775 -0.001418469 18 1 -0.000659413 0.000483063 0.000642684 19 8 -0.002422366 -0.005051185 -0.000407727 20 8 -0.002433996 0.005044107 -0.000444484 21 6 -0.008389885 -0.000000322 0.007930903 22 1 0.002131119 0.000003416 -0.001950878 23 1 0.001878148 -0.000004843 -0.002512741 ------------------------------------------------------------------- Cartesian Forces: Max 0.008389885 RMS 0.002208597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005140362 RMS 0.000933506 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= 2.90D-01 DXNew= 5.0454D-01 8.6975D-01 Trust test= 1.03D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01261 0.01606 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04476 0.04913 0.04915 Eigenvalues --- 0.05177 0.05198 0.05457 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08188 Eigenvalues --- 0.08429 0.08832 0.09169 0.10045 0.10240 Eigenvalues --- 0.11749 0.12066 0.12162 0.15542 0.15994 Eigenvalues --- 0.16328 0.19020 0.20796 0.23708 0.24192 Eigenvalues --- 0.25243 0.25778 0.27142 0.27763 0.27784 Eigenvalues --- 0.29943 0.32055 0.32909 0.32924 0.32938 Eigenvalues --- 0.33104 0.33151 0.33254 0.33293 0.33743 Eigenvalues --- 0.34366 0.35007 0.36120 0.36218 0.36265 Eigenvalues --- 0.39354 0.39452 0.51676 RFO step: Lambda=-5.95699825D-04 EMin= 3.65382791D-03 Quartic linear search produced a step of 0.10669. Iteration 1 RMS(Cart)= 0.00900380 RMS(Int)= 0.00009092 Iteration 2 RMS(Cart)= 0.00007510 RMS(Int)= 0.00004063 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52576 0.00266 -0.00107 0.00541 0.00433 2.53009 R2 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R3 2.87018 -0.00172 0.00019 -0.00632 -0.00613 2.86405 R4 2.05385 -0.00001 0.00175 -0.00054 0.00121 2.05505 R5 2.87018 -0.00172 0.00019 -0.00633 -0.00614 2.86403 R6 2.06653 0.00032 -0.00273 0.00187 -0.00085 2.06568 R7 2.93148 0.00116 0.00012 0.00440 0.00451 2.93598 R8 2.92938 -0.00015 -0.00072 -0.00010 -0.00081 2.92857 R9 2.06653 0.00032 -0.00273 0.00188 -0.00086 2.06568 R10 2.93144 0.00117 0.00012 0.00439 0.00450 2.93594 R11 2.92936 -0.00014 -0.00072 -0.00007 -0.00078 2.92858 R12 2.06899 -0.00005 -0.00175 0.00035 -0.00139 2.06759 R13 2.06984 -0.00026 -0.00193 -0.00029 -0.00221 2.06763 R14 2.93547 0.00054 0.00186 0.00090 0.00272 2.93819 R15 2.06986 -0.00025 -0.00192 -0.00029 -0.00221 2.06766 R16 2.06899 -0.00005 -0.00175 0.00036 -0.00140 2.06760 R17 2.06637 0.00042 -0.00269 0.00220 -0.00049 2.06589 R18 2.92795 0.00060 -0.00160 0.00652 0.00492 2.93287 R19 2.71676 -0.00514 -0.00127 -0.01369 -0.01498 2.70178 R20 2.06636 0.00042 -0.00270 0.00221 -0.00049 2.06587 R21 2.71664 -0.00513 -0.00127 -0.01365 -0.01493 2.70171 R22 2.68545 -0.00401 -0.00353 -0.01163 -0.01512 2.67033 R23 2.68539 -0.00401 -0.00353 -0.01162 -0.01511 2.67028 R24 2.06608 0.00156 -0.00124 0.00548 0.00424 2.07032 R25 2.07351 0.00229 -0.00036 0.00758 0.00722 2.08073 A1 2.17642 -0.00118 -0.00289 -0.00812 -0.01101 2.16541 A2 1.99387 0.00014 -0.00063 0.00300 0.00237 1.99624 A3 2.11284 0.00104 0.00352 0.00505 0.00857 2.12141 A4 2.17639 -0.00117 -0.00289 -0.00809 -0.01099 2.16541 A5 1.99396 0.00013 -0.00063 0.00294 0.00230 1.99627 A6 2.11278 0.00104 0.00353 0.00509 0.00861 2.12138 A7 1.96175 0.00034 -0.00133 0.00464 0.00332 1.96507 A8 1.88643 0.00004 0.00132 -0.00064 0.00068 1.88711 A9 1.86075 -0.00064 0.00164 -0.00653 -0.00490 1.85585 A10 1.93455 -0.00007 0.00032 -0.00017 0.00013 1.93467 A11 1.91789 0.00023 -0.00110 0.00228 0.00119 1.91907 A12 1.90005 0.00007 -0.00077 0.00006 -0.00070 1.89934 A13 1.96187 0.00034 -0.00134 0.00456 0.00323 1.96510 A14 1.88642 0.00004 0.00132 -0.00063 0.00069 1.88711 A15 1.86048 -0.00064 0.00165 -0.00641 -0.00476 1.85572 A16 1.93450 -0.00006 0.00033 -0.00012 0.00018 1.93468 A17 1.91779 0.00023 -0.00110 0.00232 0.00122 1.91902 A18 1.90036 0.00006 -0.00078 -0.00009 -0.00086 1.89949 A19 1.89857 0.00036 -0.00141 0.00603 0.00463 1.90320 A20 1.90623 -0.00025 -0.00005 -0.00448 -0.00453 1.90170 A21 1.90934 0.00012 -0.00111 0.00219 0.00107 1.91041 A22 1.86079 0.00028 0.00018 0.00471 0.00488 1.86567 A23 1.93918 -0.00030 0.00104 -0.00286 -0.00183 1.93736 A24 1.94851 -0.00018 0.00133 -0.00535 -0.00404 1.94447 A25 1.90941 0.00011 -0.00111 0.00213 0.00102 1.91042 A26 1.90630 -0.00025 -0.00006 -0.00451 -0.00456 1.90174 A27 1.89852 0.00036 -0.00141 0.00607 0.00467 1.90319 A28 1.94855 -0.00018 0.00133 -0.00537 -0.00406 1.94449 A29 1.93918 -0.00031 0.00105 -0.00284 -0.00181 1.93738 A30 1.86065 0.00028 0.00018 0.00476 0.00493 1.86557 A31 1.91281 0.00003 -0.00410 0.00244 -0.00183 1.91098 A32 1.91098 0.00026 -0.00038 0.00169 0.00129 1.91227 A33 1.98659 -0.00028 0.00385 -0.00717 -0.00333 1.98327 A34 1.96013 -0.00020 -0.00340 -0.00314 -0.00665 1.95348 A35 1.85727 0.00069 0.00459 0.00840 0.01308 1.87035 A36 1.83574 -0.00052 -0.00007 -0.00253 -0.00264 1.83309 A37 1.91099 0.00026 -0.00038 0.00168 0.00128 1.91227 A38 1.91244 0.00003 -0.00410 0.00260 -0.00167 1.91077 A39 1.98704 -0.00028 0.00385 -0.00729 -0.00345 1.98359 A40 1.96012 -0.00021 -0.00340 -0.00311 -0.00662 1.95350 A41 1.83572 -0.00052 -0.00007 -0.00254 -0.00266 1.83306 A42 1.85723 0.00069 0.00459 0.00835 0.01303 1.87026 A43 1.90289 -0.00003 -0.00083 -0.00119 -0.00198 1.90091 A44 1.90281 -0.00003 -0.00082 -0.00114 -0.00193 1.90088 A45 1.88847 0.00106 0.00192 0.00311 0.00496 1.89343 A46 1.89510 0.00030 0.00228 0.00480 0.00694 1.90204 A47 1.92151 0.00034 0.00100 0.00513 0.00607 1.92758 A48 1.89496 0.00030 0.00228 0.00480 0.00694 1.90190 A49 1.92176 0.00033 0.00101 0.00503 0.00598 1.92774 A50 1.94093 -0.00225 -0.00800 -0.02222 -0.03020 1.91072 D1 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 D2 -3.13084 0.00016 -0.00052 0.00665 0.00610 -3.12475 D3 3.13094 -0.00016 0.00051 -0.00673 -0.00619 3.12475 D4 0.00011 0.00000 -0.00001 -0.00005 -0.00006 0.00004 D5 3.13068 0.00010 -0.00134 0.00193 0.00061 3.13129 D6 -1.01196 0.00027 -0.00087 0.00431 0.00344 -1.00852 D7 1.02849 0.00003 -0.00029 0.00057 0.00032 1.02881 D8 -0.02113 -0.00006 -0.00090 -0.00460 -0.00551 -0.02664 D9 2.11942 0.00010 -0.00043 -0.00221 -0.00268 2.11674 D10 -2.12332 -0.00013 0.00014 -0.00595 -0.00580 -2.12912 D11 -3.13081 -0.00010 0.00134 -0.00190 -0.00057 -3.13138 D12 1.01184 -0.00027 0.00088 -0.00426 -0.00338 1.00846 D13 -1.02840 -0.00004 0.00029 -0.00063 -0.00037 -1.02877 D14 0.02111 0.00007 0.00091 0.00460 0.00551 0.02662 D15 -2.11943 -0.00010 0.00044 0.00223 0.00271 -2.11672 D16 2.12352 0.00013 -0.00014 0.00587 0.00571 2.12924 D17 1.16041 0.00019 -0.00092 0.00626 0.00534 1.16575 D18 -3.09818 0.00058 -0.00153 0.01276 0.01123 -3.08695 D19 -0.96073 0.00027 -0.00062 0.00467 0.00404 -0.95669 D20 -0.99666 -0.00022 -0.00035 0.00100 0.00066 -0.99601 D21 1.02794 0.00017 -0.00096 0.00750 0.00654 1.03448 D22 -3.11780 -0.00014 -0.00005 -0.00059 -0.00065 -3.11845 D23 -3.10814 -0.00051 0.00131 -0.00176 -0.00044 -3.10857 D24 -1.08353 -0.00011 0.00071 0.00474 0.00545 -1.07809 D25 1.05391 -0.00043 0.00162 -0.00335 -0.00174 1.05217 D26 -1.18147 0.00014 0.00753 0.00091 0.00839 -1.17309 D27 0.97577 0.00008 -0.00001 -0.00029 -0.00027 0.97550 D28 3.02447 -0.00058 0.00201 -0.00682 -0.00480 3.01967 D29 0.94889 0.00030 0.00631 0.00384 0.01008 0.95897 D30 3.10614 0.00023 -0.00124 0.00264 0.00142 3.10756 D31 -1.12835 -0.00042 0.00078 -0.00390 -0.00311 -1.13146 D32 3.07055 0.00040 0.00551 0.00509 0.01053 3.08107 D33 -1.05539 0.00034 -0.00204 0.00390 0.00187 -1.05353 D34 0.99331 -0.00032 -0.00002 -0.00264 -0.00266 0.99064 D35 0.96070 -0.00027 0.00062 -0.00465 -0.00402 0.95668 D36 3.09828 -0.00058 0.00153 -0.01282 -0.01129 3.08699 D37 -1.16045 -0.00019 0.00092 -0.00626 -0.00534 -1.16580 D38 3.11787 0.00014 0.00005 0.00054 0.00061 3.11848 D39 -1.02773 -0.00018 0.00095 -0.00763 -0.00666 -1.03439 D40 0.99672 0.00022 0.00035 -0.00106 -0.00072 0.99601 D41 -1.05378 0.00043 -0.00162 0.00329 0.00168 -1.05210 D42 1.08381 0.00011 -0.00071 -0.00488 -0.00559 1.07821 D43 3.10825 0.00051 -0.00132 0.00168 0.00035 3.10861 D44 -0.97686 -0.00008 0.00007 0.00084 0.00088 -0.97597 D45 1.18013 -0.00014 -0.00747 -0.00022 -0.00764 1.17250 D46 -3.02583 0.00058 -0.00194 0.00748 0.00552 -3.02031 D47 -3.10714 -0.00023 0.00130 -0.00210 -0.00081 -3.10796 D48 -0.95015 -0.00029 -0.00624 -0.00316 -0.00934 -0.95948 D49 1.12707 0.00043 -0.00071 0.00454 0.00382 1.13090 D50 1.05431 -0.00033 0.00209 -0.00334 -0.00125 1.05305 D51 -3.07189 -0.00040 -0.00544 -0.00440 -0.00978 -3.08166 D52 -0.99467 0.00032 0.00008 0.00330 0.00338 -0.99128 D53 0.00006 0.00000 -0.00001 -0.00003 -0.00004 0.00002 D54 -2.11209 0.00036 -0.00006 0.00768 0.00763 -2.10446 D55 2.09648 0.00033 -0.00182 0.00712 0.00529 2.10177 D56 -2.09638 -0.00033 0.00181 -0.00715 -0.00533 -2.10171 D57 2.07466 0.00003 0.00176 0.00056 0.00233 2.07699 D58 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D59 2.11204 -0.00036 0.00005 -0.00766 -0.00761 2.10443 D60 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D61 -2.07472 -0.00003 -0.00176 -0.00052 -0.00229 -2.07701 D62 0.00072 0.00000 -0.00004 -0.00036 -0.00040 0.00032 D63 -2.12793 -0.00009 0.00805 -0.00275 0.00526 -2.12267 D64 2.14248 -0.00050 0.00429 -0.00966 -0.00539 2.13709 D65 2.12984 0.00008 -0.00814 0.00183 -0.00627 2.12357 D66 0.00119 -0.00001 -0.00004 -0.00057 -0.00061 0.00058 D67 -2.01159 -0.00042 -0.00381 -0.00747 -0.01126 -2.02285 D68 -2.14051 0.00050 -0.00437 0.00879 0.00444 -2.13607 D69 2.01403 0.00041 0.00372 0.00639 0.01009 2.02412 D70 0.00125 -0.00001 -0.00004 -0.00052 -0.00056 0.00069 D71 -1.89954 0.00016 -0.00192 0.01065 0.00869 -1.89085 D72 2.27503 -0.00018 -0.00207 0.00615 0.00396 2.27899 D73 0.19223 -0.00002 -0.00032 0.00698 0.00666 0.19889 D74 1.89773 -0.00016 0.00199 -0.00989 -0.00787 1.88986 D75 -0.19429 0.00003 0.00039 -0.00613 -0.00574 -0.20003 D76 -2.27706 0.00019 0.00214 -0.00530 -0.00304 -2.28010 D77 -0.32121 -0.00026 0.00014 -0.01228 -0.01219 -0.33339 D78 -2.37481 -0.00136 -0.00471 -0.02233 -0.02713 -2.40194 D79 1.77974 0.00101 0.00308 -0.00118 0.00194 1.78168 D80 0.32206 0.00025 -0.00017 0.01194 0.01181 0.33388 D81 2.37576 0.00136 0.00468 0.02198 0.02675 2.40251 D82 -1.77873 -0.00102 -0.00310 0.00077 -0.00237 -1.78110 Item Value Threshold Converged? Maximum Force 0.005140 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.059905 0.001800 NO RMS Displacement 0.009018 0.001200 NO Predicted change in Energy=-3.431639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966973 -0.911605 0.007350 2 6 0 0.966542 0.427260 0.009357 3 1 0 0.161913 -1.521664 0.410258 4 1 0 0.161075 1.035591 0.414061 5 6 0 2.189728 1.054167 -0.629226 6 1 0 2.163952 2.146649 -0.602671 7 6 0 2.190612 -1.535777 -0.633067 8 1 0 2.165638 -2.628351 -0.609733 9 6 0 2.289263 0.538798 -2.091530 10 1 0 1.445411 0.931486 -2.666695 11 1 0 3.199267 0.939196 -2.548392 12 6 0 2.289813 -1.016022 -2.093816 13 1 0 3.200078 -1.414454 -2.551906 14 1 0 1.446263 -1.407636 -2.670161 15 6 0 3.412525 0.534436 0.168468 16 1 0 3.386043 0.941301 1.182809 17 6 0 3.412903 -1.017570 0.166405 18 1 0 3.386032 -1.427158 1.179628 19 8 0 4.669428 0.906226 -0.402551 20 8 0 4.670360 -1.387179 -0.404718 21 6 0 5.272423 -0.239715 -0.968246 22 1 0 6.339689 -0.239609 -0.720842 23 1 0 5.149209 -0.238634 -2.062402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338866 0.000000 3 H 1.087487 2.146265 0.000000 4 H 2.146266 1.087488 2.557258 0.000000 5 C 2.400961 1.515581 3.439108 2.281277 0.000000 6 H 3.340329 2.182812 4.300082 2.505935 1.093108 7 C 1.515591 2.400952 2.281303 3.439103 2.589947 8 H 2.182844 3.340339 2.506003 4.300105 3.682649 9 C 2.873571 2.485107 3.876862 3.324752 1.553655 10 H 3.282743 2.764926 4.139197 3.339374 2.172634 11 H 3.865283 3.433544 4.902546 4.244530 2.171540 12 C 2.485096 2.873577 3.324758 3.876866 2.537858 13 H 3.433570 3.865315 4.244568 4.902573 3.288099 14 H 2.764928 3.282803 3.339392 4.139263 3.283082 15 C 2.845648 2.453494 3.853892 3.298999 1.549732 16 H 3.266017 2.737739 4.130139 3.316667 2.174254 17 C 2.453385 2.845501 3.298864 3.853723 2.534024 18 H 2.737129 3.265323 3.315992 4.129355 3.295462 19 O 4.144960 3.756386 5.183917 4.583539 2.494430 20 O 3.756467 4.145107 4.583488 5.184001 3.487709 21 C 4.465436 4.465554 5.446189 5.446380 3.360368 22 H 5.463324 5.463388 6.409989 6.410102 4.347922 23 H 4.714643 4.714903 5.712559 5.712968 3.533250 6 7 8 9 10 6 H 0.000000 7 C 3.682648 0.000000 8 H 4.775006 1.093108 0.000000 9 C 2.194900 2.537855 3.498834 0.000000 10 H 2.500623 3.283041 4.173999 1.094123 0.000000 11 H 2.513095 3.288061 4.189771 1.094143 1.757858 12 C 3.498834 1.553632 2.194887 1.554821 2.198634 13 H 4.189812 2.171563 2.513096 2.203797 2.931802 14 H 4.174031 2.172608 2.500602 2.198651 2.339125 15 C 2.180096 2.534031 3.487627 2.523752 3.473519 16 H 2.476754 3.295813 4.176723 3.476526 4.311013 17 C 3.487640 1.549739 2.180064 2.963632 3.961856 18 H 4.176382 2.174096 2.476700 3.970939 4.911560 19 O 2.802875 3.487269 4.336487 2.941571 3.939705 20 O 4.336958 2.494670 2.802886 3.496333 4.570891 21 C 3.935856 3.360013 3.935255 3.281325 4.347696 22 H 4.810921 4.347712 4.810523 4.346338 5.395531 23 H 4.090495 3.532546 4.089340 2.963873 3.930963 11 12 13 14 15 11 H 0.000000 12 C 2.203774 0.000000 13 H 2.353652 1.094156 0.000000 14 H 2.931803 1.094126 1.757810 0.000000 15 C 2.755111 2.963499 3.353169 3.961772 0.000000 16 H 3.735874 3.971034 4.419532 4.911785 1.093220 17 C 3.353311 2.523873 2.755364 3.473605 1.552007 18 H 4.419575 3.476517 3.736187 4.310912 2.207034 19 O 2.601364 3.495423 3.487732 4.569989 1.429719 20 O 3.488764 2.942417 2.602478 3.940489 2.367128 21 C 2.860886 3.281086 2.860526 4.347420 2.313147 22 H 3.819917 4.346190 3.819714 5.395345 3.155678 23 H 2.329323 2.963354 2.328364 3.930362 2.930954 16 17 18 19 20 16 H 0.000000 17 C 2.207028 0.000000 18 H 2.368461 1.093209 0.000000 19 O 2.040018 2.367183 3.097591 0.000000 20 O 3.097020 1.429682 2.039914 2.293406 0.000000 21 C 3.095201 2.313073 3.095457 1.413079 1.413053 22 H 3.707082 3.155710 3.707580 2.050370 2.050247 23 H 3.877164 2.930714 3.877131 2.072679 2.072769 21 22 23 21 C 0.000000 22 H 1.095566 0.000000 23 H 1.101073 1.793607 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.020006 0.670033 -0.665593 2 6 0 -2.020176 -0.668832 -0.666393 3 1 0 -2.825584 1.279571 -1.068256 4 1 0 -2.825923 -1.277687 -1.069753 5 6 0 -0.796237 -1.294924 -0.028453 6 1 0 -0.821824 -2.387434 -0.053998 7 6 0 -0.795859 1.295023 -0.026949 8 1 0 -0.821070 2.387570 -0.051244 9 6 0 -0.695359 -0.778217 1.433285 10 1 0 -1.538564 -1.170551 2.009639 11 1 0 0.215175 -1.178024 1.889609 12 6 0 -0.695113 0.776604 1.434169 13 1 0 0.215526 1.175628 1.891000 14 1 0 -1.538169 1.168573 2.010994 15 6 0 0.425669 -0.775673 -0.827824 16 1 0 0.398265 -1.183459 -1.841771 17 6 0 0.425744 0.776334 -0.827162 18 1 0 0.397792 1.185002 -1.840726 19 8 0 1.683209 -1.146701 -0.257712 20 8 0 1.683692 1.146705 -0.257615 21 6 0 2.286537 -0.000133 0.306353 22 1 0 3.353558 -0.000253 0.057895 23 1 0 2.164405 -0.000252 1.400631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115561 1.1830441 1.0837699 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 677.1253551580 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Product Exo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000256 -0.000762 -0.000047 Ang= 0.09 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) = -500.584850178 A.U. after 10 cycles NFock= 10 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 -0.000020845 -0.001077740 -0.000243936 2 6 -0.000023951 0.001077486 -0.000237874 3 1 0.000189305 0.000438073 -0.000045941 4 1 0.000188982 -0.000439312 -0.000046156 5 6 -0.001118897 -0.000597456 0.000422306 6 1 0.000151931 0.000606879 -0.000172428 7 6 -0.001114999 0.000591160 0.000427611 8 1 0.000148267 -0.000606838 -0.000173285 9 6 -0.000154114 -0.000271056 0.000114313 10 1 -0.000315988 -0.000006107 -0.000061732 11 1 0.000336658 0.000118688 -0.000196741 12 6 -0.000147359 0.000267007 0.000105741 13 1 0.000335369 -0.000114527 -0.000192132 14 1 -0.000317724 0.000009205 -0.000060863 15 6 0.000820823 0.001281062 -0.000998108 16 1 0.000136625 0.000285010 0.000625845 17 6 0.000814895 -0.001270664 -0.000978893 18 1 0.000143169 -0.000282290 0.000632119 19 8 -0.000565422 -0.001252810 0.000683166 20 8 -0.000577773 0.001238418 0.000654600 21 6 0.000295469 0.000004127 0.000567282 22 1 0.000833089 0.000005327 -0.000008146 23 1 -0.000037510 -0.000003639 -0.000816747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281062 RMS 0.000564903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839922 RMS 0.000283359 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= -3.51D-04 DEPred=-3.43D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 8.4853D-01 2.5603D-01 Trust test= 1.02D+00 RLast= 8.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01127 0.01279 0.01608 Eigenvalues --- 0.01831 0.01969 0.02798 0.03131 0.03616 Eigenvalues --- 0.04182 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05547 0.06555 0.06884 Eigenvalues --- 0.07450 0.07644 0.07760 0.07799 0.08197 Eigenvalues --- 0.08459 0.08764 0.08875 0.10195 0.10267 Eigenvalues --- 0.11830 0.12032 0.12238 0.14956 0.15985 Eigenvalues --- 0.16309 0.19024 0.20783 0.23684 0.24186 Eigenvalues --- 0.25472 0.25787 0.27283 0.27768 0.27796 Eigenvalues --- 0.30056 0.32641 0.32909 0.32937 0.32942 Eigenvalues --- 0.33107 0.33151 0.33256 0.33293 0.33740 Eigenvalues --- 0.34297 0.35743 0.36083 0.36218 0.36756 Eigenvalues --- 0.38149 0.39334 0.51248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.66723638D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02870 -0.02870 Iteration 1 RMS(Cart)= 0.00487751 RMS(Int)= 0.00000784 Iteration 2 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53009 0.00053 0.00012 0.00129 0.00142 2.53151 R2 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R3 2.86405 -0.00030 -0.00018 -0.00114 -0.00132 2.86273 R4 2.05505 -0.00040 0.00003 -0.00094 -0.00090 2.05415 R5 2.86403 -0.00030 -0.00018 -0.00113 -0.00131 2.86272 R6 2.06568 0.00060 -0.00002 0.00160 0.00157 2.06725 R7 2.93598 0.00016 0.00013 0.00075 0.00088 2.93686 R8 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R9 2.06568 0.00060 -0.00002 0.00160 0.00157 2.06725 R10 2.93594 0.00017 0.00013 0.00076 0.00089 2.93683 R11 2.92858 0.00083 -0.00002 0.00296 0.00294 2.93152 R12 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R13 2.06763 0.00041 -0.00006 0.00099 0.00092 2.06855 R14 2.93819 -0.00005 0.00008 -0.00017 -0.00009 2.93810 R15 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06856 R16 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06819 R17 2.06589 0.00068 -0.00001 0.00188 0.00187 2.06775 R18 2.93287 0.00084 0.00014 0.00309 0.00323 2.93610 R19 2.70178 -0.00043 -0.00043 -0.00200 -0.00243 2.69935 R20 2.06587 0.00069 -0.00001 0.00189 0.00188 2.06774 R21 2.70171 -0.00043 -0.00043 -0.00196 -0.00239 2.69931 R22 2.67033 -0.00014 -0.00043 -0.00137 -0.00180 2.66853 R23 2.67028 -0.00013 -0.00043 -0.00135 -0.00178 2.66850 R24 2.07032 0.00081 0.00012 0.00256 0.00269 2.07300 R25 2.08073 0.00081 0.00021 0.00279 0.00300 2.08373 A1 2.16541 -0.00029 -0.00032 -0.00262 -0.00294 2.16247 A2 1.99624 0.00006 0.00007 0.00040 0.00046 1.99671 A3 2.12141 0.00024 0.00025 0.00224 0.00249 2.12390 A4 2.16541 -0.00029 -0.00032 -0.00262 -0.00294 2.16247 A5 1.99627 0.00005 0.00007 0.00038 0.00044 1.99671 A6 2.12138 0.00024 0.00025 0.00227 0.00251 2.12390 A7 1.96507 0.00014 0.00010 0.00204 0.00214 1.96721 A8 1.88711 -0.00026 0.00002 -0.00172 -0.00170 1.88541 A9 1.85585 0.00006 -0.00014 0.00009 -0.00005 1.85580 A10 1.93467 -0.00004 0.00000 -0.00145 -0.00145 1.93323 A11 1.91907 -0.00011 0.00003 -0.00033 -0.00030 1.91878 A12 1.89934 0.00022 -0.00002 0.00144 0.00142 1.90076 A13 1.96510 0.00014 0.00009 0.00201 0.00210 1.96720 A14 1.88711 -0.00026 0.00002 -0.00172 -0.00170 1.88541 A15 1.85572 0.00006 -0.00014 0.00016 0.00002 1.85574 A16 1.93468 -0.00004 0.00001 -0.00144 -0.00144 1.93325 A17 1.91902 -0.00010 0.00004 -0.00030 -0.00027 1.91875 A18 1.89949 0.00022 -0.00002 0.00136 0.00134 1.90083 A19 1.90320 -0.00006 0.00013 -0.00097 -0.00084 1.90236 A20 1.90170 0.00002 -0.00013 0.00080 0.00067 1.90237 A21 1.91041 0.00009 0.00003 0.00037 0.00040 1.91081 A22 1.86567 0.00006 0.00014 0.00101 0.00115 1.86682 A23 1.93736 -0.00005 -0.00005 -0.00152 -0.00158 1.93578 A24 1.94447 -0.00007 -0.00012 0.00033 0.00021 1.94468 A25 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A26 1.90174 0.00002 -0.00013 0.00078 0.00065 1.90239 A27 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90236 A28 1.94449 -0.00007 -0.00012 0.00031 0.00020 1.94468 A29 1.93738 -0.00005 -0.00005 -0.00154 -0.00159 1.93579 A30 1.86557 0.00006 0.00014 0.00105 0.00119 1.86677 A31 1.91098 -0.00011 -0.00005 -0.00094 -0.00099 1.90999 A32 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A33 1.98327 0.00071 -0.00010 0.00586 0.00577 1.98904 A34 1.95348 0.00017 -0.00019 -0.00120 -0.00139 1.95209 A35 1.87035 -0.00020 0.00038 -0.00152 -0.00115 1.86919 A36 1.83309 -0.00041 -0.00008 -0.00171 -0.00179 1.83130 A37 1.91227 -0.00015 0.00004 -0.00049 -0.00046 1.91181 A38 1.91077 -0.00011 -0.00005 -0.00083 -0.00088 1.90989 A39 1.98359 0.00070 -0.00010 0.00571 0.00561 1.98920 A40 1.95350 0.00017 -0.00019 -0.00119 -0.00138 1.95211 A41 1.83306 -0.00040 -0.00008 -0.00171 -0.00179 1.83127 A42 1.87026 -0.00020 0.00037 -0.00149 -0.00112 1.86914 A43 1.90091 0.00084 -0.00006 0.00366 0.00360 1.90451 A44 1.90088 0.00084 -0.00006 0.00368 0.00363 1.90451 A45 1.89343 -0.00082 0.00014 -0.00299 -0.00285 1.89058 A46 1.90204 0.00033 0.00020 0.00257 0.00276 1.90480 A47 1.92758 0.00015 0.00017 0.00038 0.00055 1.92814 A48 1.90190 0.00033 0.00020 0.00263 0.00283 1.90473 A49 1.92774 0.00014 0.00017 0.00032 0.00049 1.92823 A50 1.91072 -0.00014 -0.00087 -0.00282 -0.00368 1.90704 D1 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D2 -3.12475 0.00002 0.00017 -0.00125 -0.00108 -3.12582 D3 3.12475 -0.00002 -0.00018 0.00123 0.00105 3.12581 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 3.13129 0.00010 0.00002 0.00120 0.00122 3.13250 D6 -1.00852 -0.00004 0.00010 -0.00052 -0.00042 -1.00894 D7 1.02881 0.00011 0.00001 0.00030 0.00030 1.02911 D8 -0.02664 0.00008 -0.00016 0.00233 0.00217 -0.02447 D9 2.11674 -0.00007 -0.00008 0.00061 0.00053 2.11727 D10 -2.12912 0.00009 -0.00017 0.00142 0.00126 -2.12786 D11 -3.13138 -0.00011 -0.00002 -0.00114 -0.00116 -3.13254 D12 1.00846 0.00004 -0.00010 0.00057 0.00047 1.00893 D13 -1.02877 -0.00012 -0.00001 -0.00030 -0.00031 -1.02908 D14 0.02662 -0.00008 0.00016 -0.00233 -0.00217 0.02445 D15 -2.11672 0.00007 0.00008 -0.00062 -0.00054 -2.11726 D16 2.12924 -0.00009 0.00016 -0.00148 -0.00132 2.12792 D17 1.16575 -0.00009 0.00015 -0.00266 -0.00251 1.16324 D18 -3.08695 -0.00004 0.00032 -0.00155 -0.00123 -3.08818 D19 -0.95669 -0.00005 0.00012 -0.00041 -0.00029 -0.95699 D20 -0.99601 -0.00006 0.00002 -0.00311 -0.00309 -0.99910 D21 1.03448 -0.00001 0.00019 -0.00200 -0.00181 1.03267 D22 -3.11845 -0.00002 -0.00002 -0.00086 -0.00088 -3.11933 D23 -3.10857 -0.00005 -0.00001 -0.00272 -0.00273 -3.11131 D24 -1.07809 0.00000 0.00016 -0.00161 -0.00146 -1.07954 D25 1.05217 0.00000 -0.00005 -0.00047 -0.00052 1.05165 D26 -1.17309 -0.00005 0.00024 0.00231 0.00255 -1.17053 D27 0.97550 -0.00001 -0.00001 -0.00012 -0.00012 0.97538 D28 3.01967 -0.00018 -0.00014 0.00106 0.00092 3.02059 D29 0.95897 0.00010 0.00029 0.00464 0.00493 0.96390 D30 3.10756 0.00013 0.00004 0.00222 0.00226 3.10981 D31 -1.13146 -0.00004 -0.00009 0.00339 0.00330 -1.12816 D32 3.08107 0.00011 0.00030 0.00356 0.00386 3.08494 D33 -1.05353 0.00015 0.00005 0.00114 0.00119 -1.05234 D34 0.99064 -0.00002 -0.00008 0.00231 0.00223 0.99288 D35 0.95668 0.00004 -0.00012 0.00044 0.00032 0.95700 D36 3.08699 0.00004 -0.00032 0.00154 0.00122 3.08821 D37 -1.16580 0.00009 -0.00015 0.00270 0.00255 -1.16325 D38 3.11848 0.00002 0.00002 0.00085 0.00087 3.11935 D39 -1.03439 0.00001 -0.00019 0.00196 0.00177 -1.03262 D40 0.99601 0.00006 -0.00002 0.00311 0.00309 0.99910 D41 -1.05210 0.00000 0.00005 0.00045 0.00050 -1.05160 D42 1.07821 0.00000 -0.00016 0.00156 0.00140 1.07961 D43 3.10861 0.00005 0.00001 0.00272 0.00273 3.11134 D44 -0.97597 0.00001 0.00003 0.00039 0.00042 -0.97556 D45 1.17250 0.00005 -0.00022 -0.00197 -0.00219 1.17031 D46 -3.02031 0.00018 0.00016 -0.00069 -0.00053 -3.02084 D47 -3.10796 -0.00013 -0.00002 -0.00196 -0.00198 -3.10994 D48 -0.95948 -0.00009 -0.00027 -0.00432 -0.00459 -0.96407 D49 1.13090 0.00004 0.00011 -0.00304 -0.00293 1.12796 D50 1.05305 -0.00016 -0.00004 -0.00086 -0.00090 1.05216 D51 -3.08166 -0.00012 -0.00028 -0.00322 -0.00350 -3.08516 D52 -0.99128 0.00002 0.00010 -0.00194 -0.00184 -0.99313 D53 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D54 -2.10446 -0.00005 0.00022 -0.00145 -0.00123 -2.10569 D55 2.10177 -0.00005 0.00015 -0.00196 -0.00181 2.09996 D56 -2.10171 0.00005 -0.00015 0.00191 0.00175 -2.09996 D57 2.07699 0.00000 0.00007 0.00049 0.00056 2.07755 D58 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D59 2.10443 0.00005 -0.00022 0.00143 0.00121 2.10564 D60 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D61 -2.07701 0.00000 -0.00007 -0.00050 -0.00056 -2.07758 D62 0.00032 0.00000 -0.00001 -0.00019 -0.00020 0.00012 D63 -2.12267 0.00013 0.00015 0.00200 0.00216 -2.12051 D64 2.13709 0.00052 -0.00015 0.00535 0.00519 2.14228 D65 2.12357 -0.00013 -0.00018 -0.00251 -0.00269 2.12088 D66 0.00058 0.00000 -0.00002 -0.00032 -0.00034 0.00025 D67 -2.02285 0.00038 -0.00032 0.00302 0.00270 -2.02015 D68 -2.13607 -0.00052 0.00013 -0.00590 -0.00577 -2.14184 D69 2.02412 -0.00039 0.00029 -0.00371 -0.00342 2.02070 D70 0.00069 0.00000 -0.00002 -0.00037 -0.00038 0.00031 D71 -1.89085 0.00006 0.00025 -0.00238 -0.00213 -1.89297 D72 2.27899 -0.00010 0.00011 -0.00380 -0.00368 2.27531 D73 0.19889 0.00001 0.00019 -0.00082 -0.00063 0.19825 D74 1.88986 -0.00005 -0.00023 0.00289 0.00267 1.89253 D75 -0.20003 0.00000 -0.00016 0.00143 0.00127 -0.19877 D76 -2.28010 0.00011 -0.00009 0.00438 0.00429 -2.27581 D77 -0.33339 0.00015 -0.00035 0.00237 0.00201 -0.33138 D78 -2.40194 0.00004 -0.00078 -0.00053 -0.00131 -2.40326 D79 1.78168 -0.00010 0.00006 0.00108 0.00114 1.78282 D80 0.33388 -0.00016 0.00034 -0.00262 -0.00228 0.33160 D81 2.40251 -0.00004 0.00077 0.00024 0.00101 2.40352 D82 -1.78110 0.00009 -0.00007 -0.00137 -0.00144 -1.78254 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.028013 0.001800 NO RMS Displacement 0.004874 0.001200 NO Predicted change in Energy=-3.151341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967634 -0.911929 0.006968 2 6 0 0.967232 0.427684 0.008910 3 1 0 0.162293 -1.519039 0.412475 4 1 0 0.161519 1.033133 0.416159 5 6 0 2.188775 1.054859 -0.630910 6 1 0 2.164127 2.148243 -0.606257 7 6 0 2.189560 -1.536510 -0.634668 8 1 0 2.165587 -2.629976 -0.613153 9 6 0 2.284009 0.538700 -2.093715 10 1 0 1.436721 0.929913 -2.665417 11 1 0 3.192448 0.939433 -2.554550 12 6 0 2.284474 -1.016072 -2.095961 13 1 0 3.193135 -1.414937 -2.557991 14 1 0 1.437427 -1.406149 -2.668799 15 6 0 3.413968 0.535250 0.166210 16 1 0 3.386131 0.941007 1.182022 17 6 0 3.414385 -1.018466 0.164051 18 1 0 3.386517 -1.427084 1.178711 19 8 0 4.672821 0.904291 -0.399055 20 8 0 4.673601 -1.385221 -0.401844 21 6 0 5.280387 -0.239585 -0.961650 22 1 0 6.348355 -0.239578 -0.711003 23 1 0 5.164033 -0.238230 -2.058154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339615 0.000000 3 H 1.087011 2.144883 0.000000 4 H 2.144884 1.087011 2.552175 0.000000 5 C 2.401318 1.514888 3.438056 2.281796 0.000000 6 H 3.342498 2.184333 4.300478 2.509830 1.093940 7 C 1.514893 2.401320 2.281804 3.438060 2.591372 8 H 2.184336 3.342500 2.509836 4.300481 3.684951 9 C 2.872287 2.483397 3.875172 3.323988 1.554120 10 H 3.279339 2.761282 4.134604 3.336601 2.172651 11 H 3.865063 3.432900 4.901955 4.245047 2.172803 12 C 2.483389 2.872288 3.323985 3.875168 2.538560 13 H 3.432912 3.865085 4.245057 4.901970 3.289722 14 H 2.761284 3.279353 3.336609 4.134611 3.282389 15 C 2.846794 2.454146 3.854108 3.299817 1.551287 16 H 3.265464 2.736926 4.127610 3.315593 2.175625 17 C 2.454101 2.846749 3.299756 3.854057 2.536289 18 H 2.736670 3.265202 3.315298 4.127320 3.296870 19 O 4.146313 3.758321 5.184204 4.586177 2.499382 20 O 3.758367 4.146386 4.586167 5.184251 3.490104 21 C 4.471029 4.471079 5.451615 5.451696 3.367943 22 H 5.469890 5.469918 6.416120 6.416170 4.357074 23 H 4.725290 4.725393 5.723800 5.723962 3.544188 6 7 8 9 10 6 H 0.000000 7 C 3.684951 0.000000 8 H 4.778225 1.093941 0.000000 9 C 2.194888 2.538549 3.499514 0.000000 10 H 2.500717 3.282369 4.173230 1.094435 0.000000 11 H 2.512869 3.289684 4.190961 1.094631 1.759249 12 C 3.499513 1.554104 2.194890 1.554773 2.197686 13 H 4.190987 2.172812 2.512881 2.204259 2.931698 14 H 4.173234 2.172645 2.500730 2.197695 2.336065 15 C 2.181870 2.536290 3.490634 2.526674 3.476114 16 H 2.479648 3.297004 4.179032 3.479508 4.313132 17 C 3.490640 1.551295 2.181859 2.966483 3.963991 18 H 4.178913 2.175552 2.479597 3.973487 4.912683 19 O 2.807827 3.489929 4.338560 2.951601 3.950872 20 O 4.338735 2.499511 2.807883 3.503434 4.578319 21 C 3.941968 3.367809 3.941751 3.296298 4.363979 22 H 4.818758 4.356998 4.818623 4.363086 5.414018 23 H 4.099110 3.543915 4.098678 2.983190 3.952997 11 12 13 14 15 11 H 0.000000 12 C 2.204251 0.000000 13 H 2.354373 1.094637 0.000000 14 H 2.931707 1.094437 1.759223 0.000000 15 C 2.759524 2.966441 3.357568 3.963966 0.000000 16 H 3.741589 3.973535 4.424411 4.912781 1.094207 17 C 3.357592 2.526729 2.759647 3.476162 1.553718 18 H 4.424399 3.479498 3.741722 4.313088 2.208318 19 O 2.615129 3.503068 3.497040 4.577952 1.428434 20 O 3.497425 2.951989 2.615652 3.951247 2.365918 21 C 2.878699 3.296223 2.878606 4.363894 2.314294 22 H 3.840376 4.363048 3.840344 5.413970 3.159191 23 H 2.349564 2.983007 2.349237 3.952786 2.934075 16 17 18 19 20 16 H 0.000000 17 C 2.208303 0.000000 18 H 2.368094 1.094203 0.000000 19 O 2.038804 2.365955 3.095033 0.000000 20 O 3.094761 1.428416 2.038747 2.289513 0.000000 21 C 3.094727 2.314265 3.094841 1.412127 1.412110 22 H 3.708382 3.159204 3.708595 2.052599 2.052530 23 H 3.879469 2.933980 3.879463 2.073465 2.073518 21 22 23 21 C 0.000000 22 H 1.096987 0.000000 23 H 1.102661 1.793721 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017644 0.670049 -0.672152 2 6 0 -2.017712 -0.669566 -0.672481 3 1 0 -2.822150 1.276469 -1.080340 4 1 0 -2.822287 -1.275705 -1.080951 5 6 0 -0.797569 -1.295666 -0.028948 6 1 0 -0.821888 -2.389085 -0.052342 7 6 0 -0.797430 1.295706 -0.028310 8 1 0 -0.821621 2.389140 -0.051201 9 6 0 -0.706007 -0.777721 1.433461 10 1 0 -1.554582 -1.168457 2.003579 11 1 0 0.201410 -1.177673 1.896979 12 6 0 -0.705931 0.777052 1.433835 13 1 0 0.201510 1.176699 1.897584 14 1 0 -1.554459 1.167608 2.004149 15 6 0 0.429425 -0.776712 -0.823721 16 1 0 0.404149 -1.183700 -1.839108 17 6 0 0.429454 0.777006 -0.823434 18 1 0 0.403945 1.184394 -1.838650 19 8 0 1.686994 -1.144758 -0.254963 20 8 0 1.687205 1.144755 -0.254932 21 6 0 2.292914 -0.000054 0.307724 22 1 0 3.361486 -0.000097 0.059666 23 1 0 2.173903 -0.000118 1.403944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115997 1.1797032 1.0812274 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 676.7337989132 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Product Exo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000139 0.001532 -0.000028 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 3407099 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876121 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000076497 0.000007576 -0.000007124 2 6 0.000076564 -0.000008203 -0.000005224 3 1 0.000061564 0.000054334 -0.000022346 4 1 0.000061581 -0.000054680 -0.000021666 5 6 -0.000165422 -0.000129913 0.000056026 6 1 0.000027811 0.000069353 -0.000037686 7 6 -0.000162408 0.000125958 0.000060996 8 1 0.000026862 -0.000069089 -0.000039080 9 6 0.000078064 -0.000179977 0.000143465 10 1 -0.000027141 0.000073386 -0.000015439 11 1 0.000137501 0.000010621 -0.000081281 12 6 0.000082389 0.000178474 0.000137587 13 1 0.000137465 -0.000008524 -0.000078568 14 1 -0.000028108 -0.000071762 -0.000013941 15 6 0.000175186 0.000357764 -0.000060962 16 1 -0.000002383 0.000112055 0.000044159 17 6 0.000171218 -0.000352582 -0.000052220 18 1 0.000000268 -0.000108132 0.000046981 19 8 -0.000258211 0.000252240 0.000153767 20 8 -0.000263578 -0.000262988 0.000136467 21 6 0.000059745 0.000005088 -0.000605065 22 1 -0.000117663 0.000002675 0.000267686 23 1 -0.000147802 -0.000003675 -0.000006530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605065 RMS 0.000144922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327434 RMS 0.000089786 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= -2.59D-05 DEPred=-3.15D-05 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 8.4853D-01 7.7086D-02 Trust test= 8.23D-01 RLast= 2.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01122 0.01283 0.01609 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04522 0.04926 0.04933 Eigenvalues --- 0.05186 0.05198 0.05731 0.06549 0.06888 Eigenvalues --- 0.07446 0.07643 0.07762 0.07814 0.08130 Eigenvalues --- 0.08174 0.08870 0.09513 0.10261 0.10294 Eigenvalues --- 0.11818 0.11996 0.12223 0.14553 0.15987 Eigenvalues --- 0.16330 0.19028 0.21051 0.23976 0.24199 Eigenvalues --- 0.25487 0.25789 0.27741 0.27798 0.28336 Eigenvalues --- 0.30249 0.32578 0.32909 0.32938 0.32947 Eigenvalues --- 0.33050 0.33147 0.33151 0.33293 0.33486 Eigenvalues --- 0.33875 0.35287 0.36075 0.36218 0.36239 Eigenvalues --- 0.38232 0.39337 0.51085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.86411597D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84396 0.16905 -0.01301 Iteration 1 RMS(Cart)= 0.00207151 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000205 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 2.53151 0.00002 -0.00016 -0.00001 -0.00018 2.53133 R2 2.05415 -0.00008 0.00016 -0.00040 -0.00025 2.05391 R3 2.86273 -0.00009 0.00013 -0.00054 -0.00041 2.86232 R4 2.05415 -0.00008 0.00016 -0.00040 -0.00025 2.05391 R5 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R6 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 R7 2.93686 -0.00003 -0.00008 -0.00003 -0.00010 2.93676 R8 2.93151 -0.00022 -0.00047 0.00020 -0.00026 2.93124 R9 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 R10 2.93683 -0.00003 -0.00008 -0.00001 -0.00009 2.93674 R11 2.93152 -0.00022 -0.00047 0.00020 -0.00027 2.93125 R12 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R13 2.06855 0.00015 -0.00017 0.00062 0.00045 2.06900 R14 2.93810 -0.00010 0.00005 -0.00035 -0.00030 2.93779 R15 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06901 R16 2.06819 0.00005 -0.00011 0.00028 0.00017 2.06835 R17 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R18 2.93610 0.00033 -0.00044 0.00217 0.00173 2.93783 R19 2.69935 -0.00031 0.00018 -0.00080 -0.00061 2.69874 R20 2.06774 0.00008 -0.00030 0.00061 0.00031 2.06805 R21 2.69931 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R22 2.66853 0.00023 0.00008 0.00035 0.00044 2.66897 R23 2.66850 0.00023 0.00008 0.00037 0.00045 2.66895 R24 2.07300 -0.00005 -0.00036 0.00035 -0.00001 2.07299 R25 2.08373 0.00002 -0.00037 0.00054 0.00016 2.08389 A1 2.16247 -0.00002 0.00032 -0.00055 -0.00024 2.16223 A2 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A3 2.12390 0.00000 -0.00028 0.00040 0.00012 2.12402 A4 2.16247 -0.00002 0.00032 -0.00056 -0.00024 2.16223 A5 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A6 2.12390 0.00000 -0.00028 0.00041 0.00013 2.12402 A7 1.96721 0.00003 -0.00029 0.00076 0.00047 1.96768 A8 1.88541 0.00005 0.00027 0.00040 0.00067 1.88608 A9 1.85580 0.00003 -0.00006 0.00048 0.00043 1.85622 A10 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A11 1.91878 0.00000 0.00006 -0.00016 -0.00010 1.91867 A12 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A13 1.96720 0.00003 -0.00029 0.00075 0.00047 1.96767 A14 1.88541 0.00005 0.00027 0.00040 0.00067 1.88608 A15 1.85574 0.00003 -0.00006 0.00052 0.00045 1.85619 A16 1.93325 0.00000 0.00023 -0.00061 -0.00039 1.93286 A17 1.91875 0.00000 0.00006 -0.00015 -0.00009 1.91866 A18 1.90083 -0.00012 -0.00022 -0.00091 -0.00113 1.89969 A19 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A20 1.90237 0.00002 -0.00016 0.00038 0.00021 1.90258 A21 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A22 1.86682 0.00000 -0.00012 0.00007 -0.00005 1.86677 A23 1.93578 -0.00001 0.00022 0.00018 0.00040 1.93618 A24 1.94468 -0.00001 -0.00009 -0.00025 -0.00034 1.94434 A25 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A26 1.90239 0.00002 -0.00016 0.00037 0.00021 1.90260 A27 1.90236 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A28 1.94468 -0.00001 -0.00008 -0.00026 -0.00034 1.94434 A29 1.93579 -0.00001 0.00022 0.00017 0.00039 1.93618 A30 1.86677 0.00000 -0.00012 0.00010 -0.00002 1.86674 A31 1.90999 0.00006 0.00013 0.00022 0.00035 1.91035 A32 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A33 1.98904 -0.00018 -0.00094 -0.00025 -0.00120 1.98784 A34 1.95209 0.00000 0.00013 0.00084 0.00098 1.95306 A35 1.86919 0.00005 0.00035 -0.00004 0.00031 1.86950 A36 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A37 1.91181 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A38 1.90989 0.00006 0.00012 0.00029 0.00040 1.91029 A39 1.98920 -0.00018 -0.00092 -0.00036 -0.00128 1.98793 A40 1.95211 0.00000 0.00013 0.00083 0.00096 1.95308 A41 1.83127 0.00009 0.00024 -0.00039 -0.00015 1.83113 A42 1.86914 0.00005 0.00034 -0.00001 0.00034 1.86948 A43 1.90451 -0.00018 -0.00059 0.00035 -0.00024 1.90427 A44 1.90451 -0.00019 -0.00059 0.00035 -0.00024 1.90427 A45 1.89058 0.00017 0.00051 -0.00057 -0.00007 1.89051 A46 1.90480 -0.00017 -0.00034 -0.00087 -0.00121 1.90359 A47 1.92814 -0.00003 -0.00001 0.00038 0.00037 1.92851 A48 1.90473 -0.00016 -0.00035 -0.00082 -0.00117 1.90356 A49 1.92823 -0.00003 0.00000 0.00033 0.00033 1.92856 A50 1.90704 0.00022 0.00018 0.00150 0.00168 1.90872 D1 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D2 -3.12582 0.00003 0.00025 -0.00054 -0.00029 -3.12611 D3 3.12581 -0.00003 -0.00024 0.00055 0.00031 3.12611 D4 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D5 3.13250 0.00003 -0.00018 0.00058 0.00039 3.13290 D6 -1.00894 0.00009 0.00011 0.00058 0.00069 -1.00826 D7 1.02911 -0.00001 -0.00004 -0.00002 -0.00007 1.02905 D8 -0.02447 0.00001 -0.00041 0.00109 0.00068 -0.02379 D9 2.11727 0.00006 -0.00012 0.00110 0.00098 2.11825 D10 -2.12786 -0.00003 -0.00027 0.00049 0.00022 -2.12764 D11 -3.13254 -0.00003 0.00017 -0.00056 -0.00039 -3.13293 D12 1.00893 -0.00009 -0.00012 -0.00057 -0.00069 1.00824 D13 -1.02908 0.00001 0.00004 0.00000 0.00004 -1.02903 D14 0.02445 -0.00001 0.00041 -0.00109 -0.00068 0.02378 D15 -2.11726 -0.00006 0.00012 -0.00110 -0.00098 -2.11824 D16 2.12792 0.00003 0.00028 -0.00053 -0.00025 2.12767 D17 1.16324 0.00006 0.00046 0.00052 0.00098 1.16423 D18 -3.08818 0.00005 0.00034 0.00053 0.00087 -3.08731 D19 -0.95699 0.00008 0.00010 0.00054 0.00064 -0.95635 D20 -0.99910 -0.00001 0.00049 -0.00030 0.00019 -0.99891 D21 1.03267 -0.00002 0.00037 -0.00030 0.00007 1.03274 D22 -3.11933 0.00000 0.00013 -0.00029 -0.00016 -3.11948 D23 -3.11131 0.00007 0.00042 0.00085 0.00127 -3.11004 D24 -1.07954 0.00006 0.00030 0.00086 0.00115 -1.07839 D25 1.05165 0.00008 0.00006 0.00087 0.00092 1.05257 D26 -1.17053 -0.00006 -0.00029 -0.00122 -0.00151 -1.17204 D27 0.97538 -0.00003 0.00002 -0.00025 -0.00024 0.97514 D28 3.02059 -0.00005 -0.00021 -0.00116 -0.00137 3.01922 D29 0.96390 0.00000 -0.00064 -0.00010 -0.00074 0.96316 D30 3.10981 0.00003 -0.00033 0.00087 0.00054 3.11035 D31 -1.12816 0.00001 -0.00056 -0.00004 -0.00060 -1.12876 D32 3.08494 -0.00008 -0.00047 -0.00151 -0.00197 3.08297 D33 -1.05234 -0.00005 -0.00016 -0.00054 -0.00070 -1.05304 D34 0.99288 -0.00006 -0.00038 -0.00145 -0.00183 0.99105 D35 0.95700 -0.00008 -0.00010 -0.00056 -0.00066 0.95634 D36 3.08821 -0.00005 -0.00034 -0.00056 -0.00090 3.08731 D37 -1.16325 -0.00006 -0.00047 -0.00053 -0.00099 -1.16424 D38 3.11935 0.00000 -0.00013 0.00026 0.00013 3.11948 D39 -1.03262 0.00002 -0.00036 0.00025 -0.00011 -1.03273 D40 0.99910 0.00001 -0.00049 0.00029 -0.00020 0.99890 D41 -1.05160 -0.00008 -0.00006 -0.00090 -0.00096 -1.05256 D42 1.07961 -0.00006 -0.00029 -0.00091 -0.00120 1.07841 D43 3.11134 -0.00006 -0.00042 -0.00087 -0.00129 3.11004 D44 -0.97556 0.00003 -0.00005 0.00035 0.00030 -0.97526 D45 1.17031 0.00006 0.00024 0.00135 0.00159 1.17190 D46 -3.02084 0.00005 0.00016 0.00131 0.00146 -3.01938 D47 -3.10994 -0.00003 0.00030 -0.00079 -0.00049 -3.11043 D48 -0.96407 0.00000 0.00059 0.00020 0.00080 -0.96327 D49 1.12796 -0.00001 0.00051 0.00016 0.00067 1.12863 D50 1.05216 0.00005 0.00012 0.00063 0.00076 1.05292 D51 -3.08516 0.00008 0.00042 0.00163 0.00205 -3.08311 D52 -0.99313 0.00006 0.00033 0.00159 0.00192 -0.99120 D53 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 D54 -2.10569 -0.00004 0.00029 -0.00037 -0.00008 -2.10577 D55 2.09996 -0.00004 0.00035 -0.00043 -0.00008 2.09988 D56 -2.09996 0.00004 -0.00034 0.00045 0.00011 -2.09985 D57 2.07755 -0.00001 -0.00006 0.00007 0.00001 2.07756 D58 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 D59 2.10564 0.00004 -0.00029 0.00041 0.00012 2.10576 D60 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D61 -2.07758 0.00001 0.00006 -0.00004 0.00002 -2.07756 D62 0.00012 0.00000 0.00003 -0.00007 -0.00004 0.00009 D63 -2.12051 -0.00006 -0.00027 -0.00074 -0.00101 -2.12152 D64 2.14228 -0.00017 -0.00088 -0.00091 -0.00179 2.14048 D65 2.12088 0.00006 0.00034 0.00054 0.00087 2.12176 D66 0.00025 0.00000 0.00004 -0.00014 -0.00010 0.00015 D67 -2.02015 -0.00011 -0.00057 -0.00031 -0.00088 -2.02103 D68 -2.14184 0.00017 0.00096 0.00067 0.00163 -2.14022 D69 2.02070 0.00011 0.00066 -0.00001 0.00066 2.02136 D70 0.00031 0.00000 0.00005 -0.00018 -0.00013 0.00018 D71 -1.89297 0.00010 0.00045 0.00208 0.00252 -1.89045 D72 2.27531 0.00010 0.00063 0.00199 0.00261 2.27792 D73 0.19825 0.00003 0.00019 0.00124 0.00142 0.19968 D74 1.89253 -0.00010 -0.00052 -0.00183 -0.00235 1.89018 D75 -0.19877 -0.00003 -0.00027 -0.00094 -0.00121 -0.19998 D76 -2.27581 -0.00010 -0.00071 -0.00170 -0.00241 -2.27822 D77 -0.33138 -0.00008 -0.00047 -0.00183 -0.00230 -0.33368 D78 -2.40326 0.00011 -0.00015 -0.00002 -0.00017 -2.40343 D79 1.78282 -0.00003 -0.00015 -0.00156 -0.00171 1.78111 D80 0.33160 0.00008 0.00051 0.00170 0.00221 0.33381 D81 2.40352 -0.00012 0.00019 -0.00014 0.00005 2.40358 D82 -1.78254 0.00003 0.00019 0.00140 0.00159 -1.78095 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012558 0.001800 NO RMS Displacement 0.002072 0.001200 NO Predicted change in Energy=-3.931538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967242 -0.911871 0.006770 2 6 0 0.966852 0.427649 0.008706 3 1 0 0.161690 -1.518683 0.411957 4 1 0 0.160941 1.032817 0.415635 5 6 0 2.188618 1.054882 -0.630120 6 1 0 2.164116 2.148414 -0.606013 7 6 0 2.189383 -1.536544 -0.633852 8 1 0 2.165528 -2.630155 -0.612874 9 6 0 2.286377 0.538604 -2.092658 10 1 0 1.440089 0.930255 -2.665710 11 1 0 3.195881 0.939075 -2.552180 12 6 0 2.286843 -1.016008 -2.094890 13 1 0 3.196584 -1.414613 -2.555574 14 1 0 1.440800 -1.406521 -2.669080 15 6 0 3.413590 0.535699 0.167346 16 1 0 3.386396 0.942497 1.182932 17 6 0 3.414011 -1.018935 0.165172 18 1 0 3.386887 -1.428601 1.179605 19 8 0 4.671427 0.904445 -0.399551 20 8 0 4.672145 -1.385392 -0.402524 21 6 0 5.277033 -0.239560 -0.964575 22 1 0 6.345321 -0.239575 -0.715328 23 1 0 5.157388 -0.238143 -2.060812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 H 1.086881 2.144553 0.000000 4 H 2.144552 1.086882 2.551502 0.000000 5 C 2.401147 1.514672 3.437673 2.281571 0.000000 6 H 3.342657 2.184571 4.300415 2.510185 1.094072 7 C 1.514675 2.401149 2.281573 3.437676 2.591429 8 H 2.184570 3.342657 2.510182 4.300414 3.685150 9 C 2.872558 2.483785 3.875541 3.324644 1.554065 10 H 3.280116 2.762076 4.135654 3.337878 2.172431 11 H 3.865366 3.433404 4.902346 4.245889 2.173087 12 C 2.483781 2.872567 3.324642 3.875549 2.538462 13 H 3.433412 3.865380 4.245898 4.902359 3.289647 14 H 2.762084 3.280144 3.337887 4.135684 3.282545 15 C 2.847079 2.454255 3.854241 3.299772 1.551147 16 H 3.267162 2.738261 4.129230 3.316695 2.175882 17 C 2.454227 2.847047 3.299734 3.854203 2.536689 18 H 2.738108 3.266993 3.316518 4.129038 3.298279 19 O 4.145490 3.757377 5.183418 4.585356 2.498026 20 O 3.757399 4.145531 4.585341 5.183443 3.489219 21 C 4.468760 4.468793 5.449563 5.449617 3.365375 22 H 5.467828 5.467847 6.414374 6.414407 4.354430 23 H 4.720819 4.720887 5.719386 5.719494 3.540112 6 7 8 9 10 6 H 0.000000 7 C 3.685149 0.000000 8 H 4.778574 1.094073 0.000000 9 C 2.194664 2.538457 3.499343 0.000000 10 H 2.500096 3.282527 4.173358 1.094524 0.000000 11 H 2.512889 3.289636 4.190696 1.094868 1.759481 12 C 3.499341 1.554056 2.194666 1.554614 2.197901 13 H 4.190697 2.173094 2.512907 2.204048 2.931861 14 H 4.173368 2.172426 2.500099 2.197903 2.336779 15 C 2.181770 2.536689 3.491279 2.525517 3.475138 16 H 2.479623 3.298362 4.180824 3.478888 4.312808 17 C 3.491284 1.551152 2.181765 2.965684 3.963534 18 H 4.180746 2.175843 2.479603 3.973503 4.913316 19 O 2.806545 3.489107 4.338022 2.947697 3.946858 20 O 4.338134 2.498093 2.806566 3.500029 4.574977 21 C 3.939701 3.365283 3.939556 3.289701 4.357117 22 H 4.816318 4.354376 4.816227 4.356332 5.406829 23 H 4.095336 3.539932 4.095055 2.974400 3.943268 11 12 13 14 15 11 H 0.000000 12 C 2.204044 0.000000 13 H 2.353691 1.094871 0.000000 14 H 2.931859 1.094525 1.759467 0.000000 15 C 2.757885 2.965647 3.356352 3.963512 0.000000 16 H 3.739970 3.973523 4.423622 4.913373 1.094368 17 C 3.356394 2.525549 2.757951 3.475165 1.554635 18 H 4.423640 3.478886 3.740050 4.312786 2.209945 19 O 2.610028 3.499793 3.493083 4.574744 1.428111 20 O 3.493354 2.947917 2.610318 3.947064 2.366285 21 C 2.870690 3.289638 2.870592 4.357043 2.314021 22 H 3.831738 4.356292 3.831680 5.406777 3.158356 23 H 2.339827 2.974267 2.339578 3.943111 2.933318 16 17 18 19 20 16 H 0.000000 17 C 2.209936 0.000000 18 H 2.371101 1.094366 0.000000 19 O 2.038874 2.366304 3.096269 0.000000 20 O 3.096109 1.428101 2.038845 2.289839 0.000000 21 C 3.095732 2.314002 3.095800 1.412359 1.412346 22 H 3.708898 3.158364 3.709028 2.051931 2.051892 23 H 3.879717 2.933258 3.879712 2.073995 2.074021 21 22 23 21 C 0.000000 22 H 1.096980 0.000000 23 H 1.102748 1.794858 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018602 0.669915 -0.669445 2 6 0 -2.018647 -0.669607 -0.669654 3 1 0 -2.823830 1.275997 -1.076366 4 1 0 -2.823922 -1.275506 -1.076756 5 6 0 -0.797477 -1.295701 -0.028576 6 1 0 -0.821671 -2.389269 -0.051302 7 6 0 -0.797380 1.295728 -0.028184 8 1 0 -0.821490 2.389305 -0.050600 9 6 0 -0.701581 -0.777513 1.433410 10 1 0 -1.548445 -1.168643 2.005965 11 1 0 0.207482 -1.177157 1.894523 12 6 0 -0.701514 0.777101 1.433639 13 1 0 0.207578 1.176534 1.894883 14 1 0 -1.548337 1.168136 2.006323 15 6 0 0.428304 -0.777231 -0.825261 16 1 0 0.402416 -1.185345 -1.840354 17 6 0 0.428325 0.777404 -0.825091 18 1 0 0.402296 1.185756 -1.840083 19 8 0 1.685564 -1.144922 -0.256403 20 8 0 1.685693 1.144917 -0.256381 21 6 0 2.290209 -0.000034 0.307862 22 1 0 3.358791 -0.000065 0.059879 23 1 0 2.169267 -0.000069 1.403958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114914 1.1809890 1.0821833 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 676.8653518829 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Product Exo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000595 -0.000006 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. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 3407099 trying DSYEV. SCF Done: E(RB3LYP) = -500.584879998 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 0.000069766 -0.000046733 -0.000038583 2 6 0.000069445 0.000046268 -0.000038040 3 1 0.000000719 -0.000008794 0.000004336 4 1 0.000000850 0.000008743 0.000004580 5 6 -0.000072146 -0.000033380 0.000025981 6 1 0.000000125 -0.000013078 -0.000003545 7 6 -0.000071033 0.000031190 0.000029514 8 1 -0.000000101 0.000013324 -0.000004396 9 6 -0.000003072 -0.000061266 -0.000021027 10 1 0.000010423 0.000011239 -0.000020560 11 1 -0.000042896 0.000008892 0.000009316 12 6 -0.000001620 0.000061291 -0.000024966 13 1 -0.000043158 -0.000008399 0.000010858 14 1 0.000010090 -0.000010632 -0.000019827 15 6 0.000055645 0.000088617 0.000018609 16 1 0.000018540 -0.000012870 -0.000027668 17 6 0.000052867 -0.000086342 0.000022599 18 1 0.000020153 0.000015104 -0.000026445 19 8 -0.000073292 0.000086305 0.000085423 20 8 -0.000076601 -0.000093044 0.000077290 21 6 0.000228328 0.000004002 -0.000207051 22 1 -0.000093487 0.000001441 0.000027506 23 1 -0.000059543 -0.000001877 0.000116094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228328 RMS 0.000058004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109739 RMS 0.000024769 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= -3.88D-06 DEPred=-3.93D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2843D-02 Trust test= 9.86D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01265 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03132 0.03612 Eigenvalues --- 0.04183 0.04416 0.04567 0.04931 0.05031 Eigenvalues --- 0.05182 0.05195 0.05826 0.06550 0.06910 Eigenvalues --- 0.07443 0.07645 0.07763 0.07817 0.08172 Eigenvalues --- 0.08779 0.08870 0.09276 0.10261 0.10341 Eigenvalues --- 0.11814 0.11992 0.12222 0.14549 0.15988 Eigenvalues --- 0.16321 0.19027 0.20689 0.23355 0.24196 Eigenvalues --- 0.25469 0.25789 0.27735 0.27799 0.28789 Eigenvalues --- 0.29780 0.32403 0.32909 0.32935 0.32939 Eigenvalues --- 0.33151 0.33153 0.33293 0.33358 0.33845 Eigenvalues --- 0.34714 0.35309 0.36070 0.36218 0.36698 Eigenvalues --- 0.36994 0.39333 0.51086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99891360D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01487 -0.01494 -0.00785 0.00793 Iteration 1 RMS(Cart)= 0.00021252 RMS(Int)= 0.00000014 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 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R2 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R3 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R4 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 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 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R8 2.93124 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93674 0.00003 -0.00004 0.00013 0.00010 2.93684 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R13 2.06900 -0.00004 0.00002 -0.00010 -0.00007 2.06893 R14 2.93779 -0.00003 -0.00003 -0.00017 -0.00020 2.93760 R15 2.06901 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R16 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R17 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R18 2.93783 0.00007 -0.00001 0.00034 0.00033 2.93816 R19 2.69874 -0.00005 0.00011 -0.00028 -0.00017 2.69856 R20 2.06805 -0.00003 0.00001 -0.00007 -0.00007 2.06799 R21 2.69872 -0.00005 0.00011 -0.00027 -0.00016 2.69855 R22 2.66897 0.00009 0.00013 0.00018 0.00031 2.66928 R23 2.66895 0.00009 0.00013 0.00019 0.00032 2.66927 R24 2.07299 -0.00008 -0.00003 -0.00022 -0.00025 2.07274 R25 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 A1 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A2 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A3 2.12402 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A4 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A5 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A6 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A7 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A8 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88606 A9 1.85622 0.00000 0.00005 -0.00013 -0.00008 1.85614 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93275 A11 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A12 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89990 A13 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96767 A14 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A15 1.85619 0.00000 0.00004 -0.00011 -0.00006 1.85612 A16 1.93286 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A17 1.91866 -0.00002 -0.00001 -0.00002 -0.00003 1.91863 A18 1.89969 0.00004 -0.00001 0.00023 0.00022 1.89992 A19 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A20 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A21 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91088 A22 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86653 A23 1.93618 0.00000 0.00002 0.00006 0.00008 1.93626 A24 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A25 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A26 1.90260 -0.00001 0.00004 -0.00011 -0.00007 1.90253 A27 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A28 1.94434 0.00002 0.00003 0.00009 0.00012 1.94446 A29 1.93618 0.00000 0.00002 0.00006 0.00008 1.93626 A30 1.86674 -0.00001 -0.00004 -0.00019 -0.00023 1.86652 A31 1.91035 0.00001 0.00002 0.00009 0.00011 1.91045 A32 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A33 1.98784 0.00001 0.00001 0.00012 0.00013 1.98797 A34 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A35 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A36 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A37 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A38 1.91029 0.00001 0.00002 0.00011 0.00013 1.91042 A39 1.98793 0.00001 0.00001 0.00008 0.00008 1.98801 A40 1.95308 0.00000 0.00007 -0.00007 0.00000 1.95308 A41 1.83113 0.00002 0.00002 0.00003 0.00005 1.83118 A42 1.86948 -0.00002 -0.00010 -0.00006 -0.00016 1.86932 A43 1.90427 -0.00002 0.00001 -0.00013 -0.00012 1.90415 A44 1.90427 -0.00002 0.00001 -0.00013 -0.00012 1.90415 A45 1.89051 0.00000 -0.00004 0.00003 -0.00001 1.89051 A46 1.90359 -0.00001 -0.00007 -0.00008 -0.00015 1.90344 A47 1.92851 -0.00002 -0.00004 -0.00018 -0.00022 1.92829 A48 1.90356 -0.00001 -0.00007 -0.00006 -0.00013 1.90343 A49 1.92856 -0.00002 -0.00004 -0.00020 -0.00025 1.92832 A50 1.90872 0.00006 0.00026 0.00048 0.00074 1.90946 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D3 3.12611 0.00000 0.00005 0.00007 0.00013 3.12624 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 3.13290 0.00000 0.00000 0.00011 0.00012 3.13301 D6 -1.00826 -0.00001 -0.00002 -0.00001 -0.00002 -1.00828 D7 1.02905 0.00002 0.00000 0.00020 0.00019 1.02924 D8 -0.02379 0.00000 0.00005 0.00018 0.00023 -0.02355 D9 2.11825 -0.00001 0.00004 0.00006 0.00009 2.11834 D10 -2.12764 0.00002 0.00005 0.00026 0.00031 -2.12733 D11 -3.13293 0.00000 0.00000 -0.00009 -0.00010 -3.13303 D12 1.00824 0.00001 0.00002 0.00002 0.00004 1.00827 D13 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D14 0.02378 0.00000 -0.00005 -0.00017 -0.00023 0.02355 D15 -2.11824 0.00001 -0.00004 -0.00006 -0.00010 -2.11834 D16 2.12767 -0.00002 -0.00005 -0.00028 -0.00033 2.12734 D17 1.16423 0.00000 -0.00003 0.00017 0.00014 1.16437 D18 -3.08731 -0.00001 -0.00008 -0.00004 -0.00012 -3.08743 D19 -0.95635 0.00000 -0.00002 0.00001 -0.00001 -0.95636 D20 -0.99891 0.00001 0.00000 0.00022 0.00021 -0.99870 D21 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03269 D22 -3.11948 0.00001 0.00000 0.00005 0.00006 -3.11943 D23 -3.11004 0.00001 0.00002 0.00014 0.00016 -3.10988 D24 -1.07839 -0.00001 -0.00003 -0.00007 -0.00010 -1.07849 D25 1.05257 0.00001 0.00003 -0.00002 0.00001 1.05258 D26 -1.17204 0.00001 -0.00009 0.00023 0.00014 -1.17190 D27 0.97514 0.00000 0.00000 0.00014 0.00014 0.97528 D28 3.01922 0.00002 0.00002 0.00018 0.00020 3.01942 D29 0.96316 0.00000 -0.00009 0.00016 0.00007 0.96323 D30 3.11035 0.00000 0.00000 0.00008 0.00007 3.11042 D31 -1.12876 0.00001 0.00002 0.00012 0.00013 -1.12863 D32 3.08297 0.00001 -0.00011 0.00020 0.00008 3.08305 D33 -1.05304 0.00001 -0.00003 0.00011 0.00009 -1.05295 D34 0.99105 0.00002 -0.00001 0.00015 0.00015 0.99119 D35 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D36 3.08731 0.00001 0.00008 0.00005 0.00012 3.08743 D37 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16437 D38 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D39 -1.03273 0.00000 0.00005 0.00000 0.00005 -1.03269 D40 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D41 -1.05256 -0.00001 -0.00003 0.00002 -0.00001 -1.05257 D42 1.07841 0.00001 0.00003 0.00006 0.00009 1.07850 D43 3.11004 -0.00001 -0.00002 -0.00014 -0.00016 3.10988 D44 -0.97526 0.00000 0.00000 -0.00008 -0.00008 -0.97534 D45 1.17190 -0.00001 0.00008 -0.00015 -0.00007 1.17183 D46 -3.01938 -0.00002 -0.00002 -0.00010 -0.00012 -3.01951 D47 -3.11043 0.00000 0.00000 -0.00003 -0.00003 -3.11046 D48 -0.96327 0.00000 0.00009 -0.00010 -0.00002 -0.96329 D49 1.12863 -0.00001 -0.00002 -0.00005 -0.00007 1.12856 D50 1.05292 -0.00001 0.00002 -0.00005 -0.00003 1.05289 D51 -3.08311 -0.00001 0.00011 -0.00012 -0.00001 -3.08312 D52 -0.99120 -0.00002 0.00000 -0.00007 -0.00007 -0.99127 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -2.10577 0.00000 -0.00006 0.00007 0.00001 -2.10576 D55 2.09988 0.00001 -0.00004 0.00020 0.00016 2.10004 D56 -2.09985 -0.00001 0.00004 -0.00022 -0.00018 -2.10003 D57 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07740 D58 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 2.10576 0.00000 0.00006 -0.00007 -0.00001 2.10575 D60 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D61 -2.07756 0.00001 0.00002 0.00014 0.00015 -2.07740 D62 0.00009 0.00000 0.00000 -0.00005 -0.00004 0.00004 D63 -2.12152 0.00000 -0.00006 -0.00008 -0.00013 -2.12166 D64 2.14048 0.00001 0.00002 0.00001 0.00003 2.14051 D65 2.12176 0.00000 0.00006 -0.00005 0.00002 2.12177 D66 0.00015 0.00000 0.00000 -0.00008 -0.00007 0.00007 D67 -2.02103 0.00001 0.00008 0.00001 0.00009 -2.02095 D68 -2.14022 -0.00001 -0.00001 -0.00015 -0.00016 -2.14038 D69 2.02136 -0.00001 -0.00007 -0.00018 -0.00025 2.02111 D70 0.00018 0.00000 0.00000 -0.00009 -0.00009 0.00009 D71 -1.89045 0.00001 -0.00003 0.00036 0.00033 -1.89012 D72 2.27792 0.00000 0.00001 0.00023 0.00024 2.27816 D73 0.19968 0.00000 -0.00003 0.00032 0.00029 0.19996 D74 1.89018 -0.00001 0.00003 -0.00022 -0.00020 1.88999 D75 -0.19998 0.00000 0.00003 -0.00017 -0.00014 -0.20012 D76 -2.27822 0.00000 -0.00001 -0.00008 -0.00009 -2.27831 D77 -0.33368 0.00001 0.00006 -0.00045 -0.00039 -0.33407 D78 -2.40343 0.00002 0.00021 -0.00036 -0.00015 -2.40357 D79 1.78111 -0.00004 -0.00004 -0.00079 -0.00083 1.78028 D80 0.33381 -0.00001 -0.00006 0.00039 0.00033 0.33413 D81 2.40358 -0.00002 -0.00021 0.00028 0.00007 2.40365 D82 -1.78095 0.00003 0.00004 0.00071 0.00075 -1.78020 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001217 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-2.318659D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5147 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5147 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5541 -DE/DX = 0.0 ! ! R8 R(5,15) 1.5511 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5541 -DE/DX = 0.0 ! ! R11 R(7,17) 1.5512 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0945 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0949 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5546 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0949 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0945 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0944 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5546 -DE/DX = 0.0001 ! ! R19 R(15,19) 1.4281 -DE/DX = -0.0001 ! ! R20 R(17,18) 1.0944 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4281 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4123 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.097 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.1027 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 123.8865 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.4098 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.6976 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.8865 -DE/DX = 0.0 ! ! A5 A(1,2,5) 114.4098 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.6977 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.7395 -DE/DX = 0.0 ! ! A8 A(2,5,9) 108.0646 -DE/DX = 0.0 ! ! A9 A(2,5,15) 106.3538 -DE/DX = 0.0 ! ! A10 A(6,5,9) 110.744 -DE/DX = 0.0 ! ! A11 A(6,5,15) 109.9319 -DE/DX = 0.0 ! ! A12 A(9,5,15) 108.8422 -DE/DX = 0.0 ! ! A13 A(1,7,8) 112.7392 -DE/DX = 0.0 ! ! A14 A(1,7,12) 108.0647 -DE/DX = 0.0 ! ! A15 A(1,7,17) 106.3517 -DE/DX = 0.0 ! ! A16 A(8,7,12) 110.7448 -DE/DX = 0.0 ! ! A17 A(8,7,17) 109.9311 -DE/DX = 0.0 ! ! A18 A(12,7,17) 108.8445 -DE/DX = 0.0 ! ! A19 A(5,9,10) 108.9786 -DE/DX = 0.0 ! ! A20 A(5,9,11) 109.0098 -DE/DX = 0.0 ! ! A21 A(5,9,12) 109.4863 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9581 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9349 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.4025 -DE/DX = 0.0 ! ! A25 A(7,12,9) 109.4864 -DE/DX = 0.0 ! ! A26 A(7,12,13) 109.0107 -DE/DX = 0.0 ! ! A27 A(7,12,14) 108.9788 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.4026 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.935 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9566 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.4547 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.5241 -DE/DX = 0.0 ! ! A33 A(5,15,19) 113.8947 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9023 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.1147 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9165 -DE/DX = 0.0 ! ! A37 A(7,17,15) 109.5239 -DE/DX = 0.0 ! ! A38 A(7,17,18) 109.4515 -DE/DX = 0.0 ! ! A39 A(7,17,20) 113.8998 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9031 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9158 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.1132 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.1065 -DE/DX = 0.0 ! ! A44 A(17,20,21) 109.1065 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3184 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.0679 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.4953 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.0657 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.4984 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3617 -DE/DX = 0.0001 ! ! D1 D(3,1,2,4) -0.0007 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.1132 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 179.1132 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 179.5018 -DE/DX = 0.0 ! ! D6 D(2,1,7,12) -57.7688 -DE/DX = 0.0 ! ! D7 D(2,1,7,17) 58.9599 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -1.3628 -DE/DX = 0.0 ! ! D9 D(3,1,7,12) 121.3666 -DE/DX = 0.0 ! ! D10 D(3,1,7,17) -121.9047 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -179.5037 -DE/DX = 0.0 ! ! D12 D(1,2,5,9) 57.7678 -DE/DX = 0.0 ! ! D13 D(1,2,5,15) -58.9593 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) 1.3622 -DE/DX = 0.0 ! ! D15 D(4,2,5,9) -121.3663 -DE/DX = 0.0 ! ! D16 D(4,2,5,15) 121.9066 -DE/DX = 0.0 ! ! D17 D(2,5,9,10) 66.7052 -DE/DX = 0.0 ! ! D18 D(2,5,9,11) -176.8898 -DE/DX = 0.0 ! ! D19 D(2,5,9,12) -54.7947 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -57.2333 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 59.1717 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) -178.7332 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -178.1922 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -61.7872 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 60.3079 -DE/DX = 0.0 ! ! D26 D(2,5,15,16) -67.1532 -DE/DX = 0.0 ! ! D27 D(2,5,15,17) 55.8715 -DE/DX = 0.0 ! ! D28 D(2,5,15,19) 172.9887 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) 55.1852 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 178.2098 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) -64.6729 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 176.6409 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -60.3345 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) 56.7828 -DE/DX = 0.0 ! ! D35 D(1,7,12,9) 54.794 -DE/DX = 0.0 ! ! D36 D(1,7,12,13) 176.8899 -DE/DX = 0.0 ! ! D37 D(1,7,12,14) -66.7062 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) 178.7328 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -59.1713 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 57.2326 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -60.3074 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 61.7885 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 178.1924 -DE/DX = 0.0 ! ! D44 D(1,7,17,15) -55.8785 -DE/DX = 0.0 ! ! D45 D(1,7,17,18) 67.1449 -DE/DX = 0.0 ! ! D46 D(1,7,17,20) -172.9978 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -178.2147 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -55.1913 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) 64.666 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 60.3276 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -176.649 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) -56.7917 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0006 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) -120.6514 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) 120.3141 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -120.3126 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 119.0354 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.001 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 120.6512 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0008 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -119.0352 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) 0.0049 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) -121.5543 -DE/DX = 0.0 ! ! D64 D(5,15,17,20) 122.6406 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) 121.5677 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0086 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -115.7966 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) -122.6254 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 115.8155 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0103 -DE/DX = 0.0 ! ! D71 D(5,15,19,21) -108.3148 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) 130.5151 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 11.4407 -DE/DX = 0.0 ! ! D74 D(7,17,20,21) 108.2996 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -11.4579 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) -130.5322 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -19.1185 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) -137.7061 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) 102.0499 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 19.1258 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) 137.7148 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) -102.0407 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967242 -0.911871 0.006770 2 6 0 0.966852 0.427649 0.008706 3 1 0 0.161690 -1.518683 0.411957 4 1 0 0.160941 1.032817 0.415635 5 6 0 2.188618 1.054882 -0.630120 6 1 0 2.164116 2.148414 -0.606013 7 6 0 2.189383 -1.536544 -0.633852 8 1 0 2.165528 -2.630155 -0.612874 9 6 0 2.286377 0.538604 -2.092658 10 1 0 1.440089 0.930255 -2.665710 11 1 0 3.195881 0.939075 -2.552180 12 6 0 2.286843 -1.016008 -2.094890 13 1 0 3.196584 -1.414613 -2.555574 14 1 0 1.440800 -1.406521 -2.669080 15 6 0 3.413590 0.535699 0.167346 16 1 0 3.386396 0.942497 1.182932 17 6 0 3.414011 -1.018935 0.165172 18 1 0 3.386887 -1.428601 1.179605 19 8 0 4.671427 0.904445 -0.399551 20 8 0 4.672145 -1.385392 -0.402524 21 6 0 5.277033 -0.239560 -0.964575 22 1 0 6.345321 -0.239575 -0.715328 23 1 0 5.157388 -0.238143 -2.060812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 H 1.086881 2.144553 0.000000 4 H 2.144552 1.086882 2.551502 0.000000 5 C 2.401147 1.514672 3.437673 2.281571 0.000000 6 H 3.342657 2.184571 4.300415 2.510185 1.094072 7 C 1.514675 2.401149 2.281573 3.437676 2.591429 8 H 2.184570 3.342657 2.510182 4.300414 3.685150 9 C 2.872558 2.483785 3.875541 3.324644 1.554065 10 H 3.280116 2.762076 4.135654 3.337878 2.172431 11 H 3.865366 3.433404 4.902346 4.245889 2.173087 12 C 2.483781 2.872567 3.324642 3.875549 2.538462 13 H 3.433412 3.865380 4.245898 4.902359 3.289647 14 H 2.762084 3.280144 3.337887 4.135684 3.282545 15 C 2.847079 2.454255 3.854241 3.299772 1.551147 16 H 3.267162 2.738261 4.129230 3.316695 2.175882 17 C 2.454227 2.847047 3.299734 3.854203 2.536689 18 H 2.738108 3.266993 3.316518 4.129038 3.298279 19 O 4.145490 3.757377 5.183418 4.585356 2.498026 20 O 3.757399 4.145531 4.585341 5.183443 3.489219 21 C 4.468760 4.468793 5.449563 5.449617 3.365375 22 H 5.467828 5.467847 6.414374 6.414407 4.354430 23 H 4.720819 4.720887 5.719386 5.719494 3.540112 6 7 8 9 10 6 H 0.000000 7 C 3.685149 0.000000 8 H 4.778574 1.094073 0.000000 9 C 2.194664 2.538457 3.499343 0.000000 10 H 2.500096 3.282527 4.173358 1.094524 0.000000 11 H 2.512889 3.289636 4.190696 1.094868 1.759481 12 C 3.499341 1.554056 2.194666 1.554614 2.197901 13 H 4.190697 2.173094 2.512907 2.204048 2.931861 14 H 4.173368 2.172426 2.500099 2.197903 2.336779 15 C 2.181770 2.536689 3.491279 2.525517 3.475138 16 H 2.479623 3.298362 4.180824 3.478888 4.312808 17 C 3.491284 1.551152 2.181765 2.965684 3.963534 18 H 4.180746 2.175843 2.479603 3.973503 4.913316 19 O 2.806545 3.489107 4.338022 2.947697 3.946858 20 O 4.338134 2.498093 2.806566 3.500029 4.574977 21 C 3.939701 3.365283 3.939556 3.289701 4.357117 22 H 4.816318 4.354376 4.816227 4.356332 5.406829 23 H 4.095336 3.539932 4.095055 2.974400 3.943268 11 12 13 14 15 11 H 0.000000 12 C 2.204044 0.000000 13 H 2.353691 1.094871 0.000000 14 H 2.931859 1.094525 1.759467 0.000000 15 C 2.757885 2.965647 3.356352 3.963512 0.000000 16 H 3.739970 3.973523 4.423622 4.913373 1.094368 17 C 3.356394 2.525549 2.757951 3.475165 1.554635 18 H 4.423640 3.478886 3.740050 4.312786 2.209945 19 O 2.610028 3.499793 3.493083 4.574744 1.428111 20 O 3.493354 2.947917 2.610318 3.947064 2.366285 21 C 2.870690 3.289638 2.870592 4.357043 2.314021 22 H 3.831738 4.356292 3.831680 5.406777 3.158356 23 H 2.339827 2.974267 2.339578 3.943111 2.933318 16 17 18 19 20 16 H 0.000000 17 C 2.209936 0.000000 18 H 2.371101 1.094366 0.000000 19 O 2.038874 2.366304 3.096269 0.000000 20 O 3.096109 1.428101 2.038845 2.289839 0.000000 21 C 3.095732 2.314002 3.095800 1.412359 1.412346 22 H 3.708898 3.158364 3.709028 2.051931 2.051892 23 H 3.879717 2.933258 3.879712 2.073995 2.074021 21 22 23 21 C 0.000000 22 H 1.096980 0.000000 23 H 1.102748 1.794858 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018602 0.669915 -0.669445 2 6 0 -2.018647 -0.669607 -0.669654 3 1 0 -2.823830 1.275997 -1.076366 4 1 0 -2.823922 -1.275506 -1.076756 5 6 0 -0.797477 -1.295701 -0.028576 6 1 0 -0.821671 -2.389269 -0.051302 7 6 0 -0.797380 1.295728 -0.028184 8 1 0 -0.821490 2.389305 -0.050600 9 6 0 -0.701581 -0.777513 1.433410 10 1 0 -1.548445 -1.168643 2.005965 11 1 0 0.207482 -1.177157 1.894523 12 6 0 -0.701514 0.777101 1.433639 13 1 0 0.207578 1.176534 1.894883 14 1 0 -1.548337 1.168136 2.006323 15 6 0 0.428304 -0.777231 -0.825261 16 1 0 0.402416 -1.185345 -1.840354 17 6 0 0.428325 0.777404 -0.825091 18 1 0 0.402296 1.185756 -1.840083 19 8 0 1.685564 -1.144922 -0.256403 20 8 0 1.685693 1.144917 -0.256381 21 6 0 2.290209 -0.000034 0.307862 22 1 0 3.358791 -0.000065 0.059879 23 1 0 2.169267 -0.000069 1.403958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114914 1.1809890 1.0821833 ********************************************************************** 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 -19.15182 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -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 -0.40505 Alpha occ. eigenvalues -- -0.39496 -0.38605 -0.37601 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31708 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64066 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88027 0.89900 0.91604 0.92073 0.93373 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96365 1.02684 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11226 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37308 1.39220 1.48520 1.48891 1.53243 Alpha virt. eigenvalues -- 1.58332 1.60901 1.62661 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74331 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01136 2.01480 Alpha virt. eigenvalues -- 2.02180 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18739 2.21056 2.21614 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31060 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39125 2.41231 2.44112 2.46301 2.46840 Alpha virt. eigenvalues -- 2.48833 2.54457 2.57285 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82170 2.82568 2.86895 2.89868 2.92680 Alpha virt. eigenvalues -- 2.99071 3.15592 4.01863 4.17455 4.21398 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56008 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978414 0.654520 0.366283 -0.047069 -0.051474 0.006776 2 C 0.654520 4.978390 -0.047068 0.366283 0.345820 -0.035311 3 H 0.366283 -0.047068 0.592958 -0.006582 0.005506 -0.000131 4 H -0.047069 0.366283 -0.006582 0.592959 -0.041980 -0.005881 5 C -0.051474 0.345820 0.005506 -0.041980 5.070543 0.370090 6 H 0.006776 -0.035311 -0.000131 -0.005881 0.370090 0.610100 7 C 0.345804 -0.051471 -0.041980 0.005506 0.009579 -0.000011 8 H -0.035310 0.006776 -0.005881 -0.000131 -0.000011 0.000000 9 C -0.033368 -0.025716 -0.000176 0.003483 0.345635 -0.040577 10 H 0.002125 -0.004798 -0.000003 0.000493 -0.030501 -0.002393 11 H 0.000880 0.005133 0.000019 -0.000181 -0.033509 -0.001201 12 C -0.025714 -0.033368 0.003483 -0.000176 -0.039855 0.005162 13 H 0.005133 0.000880 -0.000181 0.000019 0.001503 -0.000134 14 H -0.004800 0.002125 0.000493 -0.000003 0.001613 -0.000145 15 C -0.017402 -0.033691 0.000008 0.002220 0.347109 -0.036973 16 H 0.001584 0.002429 0.000010 0.000333 -0.063389 -0.004994 17 C -0.033692 -0.017402 0.002220 0.000008 -0.048204 0.005516 18 H 0.002431 0.001583 0.000333 0.000010 0.003266 -0.000168 19 O 0.000846 0.002474 0.000003 -0.000051 -0.045176 0.000839 20 O 0.002474 0.000846 -0.000051 0.000003 -0.001097 -0.000074 21 C -0.000127 -0.000127 0.000001 0.000001 0.001076 -0.000360 22 H 0.000015 0.000015 0.000000 0.000000 -0.000426 -0.000002 23 H -0.000110 -0.000110 0.000000 0.000000 0.002676 0.000073 7 8 9 10 11 12 1 C 0.345804 -0.035310 -0.033368 0.002125 0.000880 -0.025714 2 C -0.051471 0.006776 -0.025716 -0.004798 0.005133 -0.033368 3 H -0.041980 -0.005881 -0.000176 -0.000003 0.000019 0.003483 4 H 0.005506 -0.000131 0.003483 0.000493 -0.000181 -0.000176 5 C 0.009579 -0.000011 0.345635 -0.030501 -0.033509 -0.039855 6 H -0.000011 0.000000 -0.040577 -0.002393 -0.001201 0.005162 7 C 5.070565 0.370089 -0.039853 0.001613 0.001503 0.345634 8 H 0.370089 0.610101 0.005162 -0.000145 -0.000134 -0.040577 9 C -0.039853 0.005162 5.086305 0.368587 0.362106 0.357691 10 H 0.001613 -0.000145 0.368587 0.591209 -0.035695 -0.030335 11 H 0.001503 -0.000134 0.362106 -0.035695 0.587259 -0.032809 12 C 0.345634 -0.040577 0.357691 -0.030335 -0.032809 5.086300 13 H -0.033510 -0.001201 -0.032811 0.004162 -0.009997 0.362107 14 H -0.030498 -0.002393 -0.030335 -0.010651 0.004162 0.368589 15 C -0.048208 0.005517 -0.025786 0.004510 -0.009894 -0.024579 16 H 0.003267 -0.000168 0.006120 -0.000159 0.000255 0.000109 17 C 0.347107 -0.036974 -0.024580 0.000201 0.002526 -0.025784 18 H -0.063395 -0.004994 0.000110 0.000008 -0.000040 0.006120 19 O -0.001100 -0.000074 -0.001634 0.000158 0.009463 0.000883 20 O -0.045169 0.000839 0.000882 -0.000019 -0.000389 -0.001630 21 C 0.001073 -0.000360 0.000600 0.000015 -0.000480 0.000601 22 H -0.000425 -0.000002 0.000148 -0.000002 0.000119 0.000148 23 H 0.002677 0.000073 -0.001134 0.000022 0.000190 -0.001135 13 14 15 16 17 18 1 C 0.005133 -0.004800 -0.017402 0.001584 -0.033692 0.002431 2 C 0.000880 0.002125 -0.033691 0.002429 -0.017402 0.001583 3 H -0.000181 0.000493 0.000008 0.000010 0.002220 0.000333 4 H 0.000019 -0.000003 0.002220 0.000333 0.000008 0.000010 5 C 0.001503 0.001613 0.347109 -0.063389 -0.048204 0.003266 6 H -0.000134 -0.000145 -0.036973 -0.004994 0.005516 -0.000168 7 C -0.033510 -0.030498 -0.048208 0.003267 0.347107 -0.063395 8 H -0.001201 -0.002393 0.005517 -0.000168 -0.036974 -0.004994 9 C -0.032811 -0.030335 -0.025786 0.006120 -0.024580 0.000110 10 H 0.004162 -0.010651 0.004510 -0.000159 0.000201 0.000008 11 H -0.009997 0.004162 -0.009894 0.000255 0.002526 -0.000040 12 C 0.362107 0.368589 -0.024579 0.000109 -0.025784 0.006120 13 H 0.587276 -0.035697 0.002526 -0.000040 -0.009892 0.000254 14 H -0.035697 0.591208 0.000201 0.000008 0.004510 -0.000159 15 C 0.002526 0.000201 4.895980 0.375350 0.330848 -0.036491 16 H -0.000040 0.000008 0.375350 0.615000 -0.036496 -0.006017 17 C -0.009892 0.004510 0.330848 -0.036496 4.895963 0.375352 18 H 0.000254 -0.000159 -0.036491 -0.006017 0.375352 0.614996 19 O -0.000390 -0.000019 0.227052 -0.042460 -0.032040 0.002698 20 O 0.009457 0.000157 -0.032044 0.002697 0.227058 -0.042461 21 C -0.000480 0.000015 -0.057774 0.005694 -0.057773 0.005695 22 H 0.000119 -0.000002 0.002831 0.000247 0.002833 0.000247 23 H 0.000191 0.000022 0.002012 -0.000609 0.002007 -0.000609 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 2 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 3 H 0.000003 -0.000051 0.000001 0.000000 0.000000 4 H -0.000051 0.000003 0.000001 0.000000 0.000000 5 C -0.045176 -0.001097 0.001076 -0.000426 0.002676 6 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 7 C -0.001100 -0.045169 0.001073 -0.000425 0.002677 8 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 9 C -0.001634 0.000882 0.000600 0.000148 -0.001134 10 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 11 H 0.009463 -0.000389 -0.000480 0.000119 0.000190 12 C 0.000883 -0.001630 0.000601 0.000148 -0.001135 13 H -0.000390 0.009457 -0.000480 0.000119 0.000191 14 H -0.000019 0.000157 0.000015 -0.000002 0.000022 15 C 0.227052 -0.032044 -0.057774 0.002831 0.002012 16 H -0.042460 0.002697 0.005694 0.000247 -0.000609 17 C -0.032040 0.227058 -0.057773 0.002833 0.002007 18 H 0.002698 -0.042461 0.005695 0.000247 -0.000609 19 O 8.257482 -0.048515 0.264204 -0.033593 -0.053415 20 O -0.048515 8.257450 0.264216 -0.033596 -0.053408 21 C 0.264204 0.264216 4.641981 0.373225 0.352783 22 H -0.033593 -0.033596 0.373225 0.617856 -0.073476 23 H -0.053415 -0.053408 0.352783 -0.073476 0.701804 Mulliken charges: 1 1 C -0.118218 2 C -0.118211 3 H 0.130735 4 H 0.130736 5 C -0.148794 6 H 0.129801 7 C -0.148795 8 H 0.129801 9 C -0.280858 10 H 0.141596 11 H 0.150714 12 C -0.280864 13 H 0.150706 14 H 0.141598 15 C 0.126678 16 H 0.141228 17 C 0.126685 18 H 0.141230 19 O -0.507637 20 O -0.507627 21 C 0.206301 22 H 0.143719 23 H 0.119475 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012518 2 C 0.012524 5 C -0.018993 7 C -0.018994 9 C 0.011452 12 C 0.011440 15 C 0.267907 17 C 0.267915 19 O -0.507637 20 O -0.507627 21 C 0.469495 Electronic spatial extent (au): = 1323.8313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3960 Y= 0.0001 Z= 0.1073 Tot= 1.4001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4606 YY= -66.6802 ZZ= -63.5025 XY= -0.0003 XZ= 2.2507 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4205 YY= -1.7991 ZZ= 1.3786 XY= -0.0003 XZ= 2.2507 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0212 YYY= 0.0014 ZZZ= -2.8521 XYY= -8.7965 XXY= -0.0012 XXZ= 1.5968 XZZ= 5.9700 YZZ= -0.0005 YYZ= -2.2181 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6820 YYYY= -446.1368 ZZZZ= -383.2192 XXXY= -0.0042 XXXZ= 18.3517 YYYX= -0.0012 YYYZ= 0.0000 ZZZX= -7.7482 ZZZY= 0.0017 XXYY= -234.1606 XXZZ= -209.6006 YYZZ= -135.8005 XXYZ= 0.0006 YYXZ= 4.0969 ZZXY= 0.0012 N-N= 6.768653518829D+02 E-N=-2.518922874050D+03 KE= 4.960157418961D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C9H12O2|ST3515|23- Jan-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,0.9672420239,-0.9118711898,0.006 76989|C,0.9668517858,0.4276494576,0.0087057075|H,0.1616897646,-1.51868 28438,0.4119568832|H,0.1609409043,1.0328168578,0.415635204|C,2.1886179 681,1.0548822588,-0.6301196539|H,2.1641155958,2.148413934,-0.606012631 9|C,2.1893825906,-1.5365437572,-0.6338520722|H,2.1655277728,-2.6301550 119,-0.6128742947|C,2.286376603,0.5386042601,-2.0926579225|H,1.4400890 446,0.9302550972,-2.6657100068|H,3.1958809856,0.9390745997,-2.55218009 9|C,2.2868433281,-1.0160079948,-2.09489047|H,3.1965835025,-1.414613378 8,-2.5555739251|H,1.4407997365,-1.4065213567,-2.6690801698|C,3.4135895 183,0.535698832,0.1673456869|H,3.3863960253,0.9424974353,1.1829324484| C,3.4140109249,-1.0189346938,0.1651715774|H,3.3868869379,-1.4286011574 ,1.1796048259|O,4.6714267156,0.9044449276,-0.3995509049|O,4.6721451571 ,-1.3853921143,-0.4025241112|C,5.2770329804,-0.2395601416,-0.964575316 3|H,6.3453213046,-0.2395750543,-0.7153282685|H,5.1573879597,-0.2381426 057,-2.0608123762||Version=EM64W-G09RevD.01|State=1-A|HF=-500.58488|RM SD=8.187e-009|RMSF=5.800e-005|Dipole=-0.5491684,-0.0001264,-0.0428588| Quadrupole=0.3166046,-1.3375675,1.0209629,0.002823,-1.6741505,-0.00334 87|PG=C01 [X(C9H12O2)]||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 18 minutes 42.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 18:00:32 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Product Exo B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9672420239,-0.9118711898,0.00676989 C,0,0.9668517858,0.4276494576,0.0087057075 H,0,0.1616897646,-1.5186828438,0.4119568832 H,0,0.1609409043,1.0328168578,0.415635204 C,0,2.1886179681,1.0548822588,-0.6301196539 H,0,2.1641155958,2.148413934,-0.6060126319 C,0,2.1893825906,-1.5365437572,-0.6338520722 H,0,2.1655277728,-2.6301550119,-0.6128742947 C,0,2.286376603,0.5386042601,-2.0926579225 H,0,1.4400890446,0.9302550972,-2.6657100068 H,0,3.1958809856,0.9390745997,-2.552180099 C,0,2.2868433281,-1.0160079948,-2.09489047 H,0,3.1965835025,-1.4146133788,-2.5555739251 H,0,1.4407997365,-1.4065213567,-2.6690801698 C,0,3.4135895183,0.535698832,0.1673456869 H,0,3.3863960253,0.9424974353,1.1829324484 C,0,3.4140109249,-1.0189346938,0.1651715774 H,0,3.3868869379,-1.4286011574,1.1796048259 O,0,4.6714267156,0.9044449276,-0.3995509049 O,0,4.6721451571,-1.3853921143,-0.4025241112 C,0,5.2770329804,-0.2395601416,-0.9645753163 H,0,6.3453213046,-0.2395750543,-0.7153282685 H,0,5.1573879597,-0.2381426057,-2.0608123762 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0869 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5147 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5147 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5541 calculate D2E/DX2 analytically ! ! R8 R(5,15) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(7,17) 1.5512 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5546 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5546 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4281 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4281 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4123 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.097 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.4098 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 121.6976 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 123.8865 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 114.4098 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 121.6977 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 112.7395 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 108.0646 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 106.3538 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 110.744 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 109.9319 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 108.8422 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 112.7392 calculate D2E/DX2 analytically ! ! A14 A(1,7,12) 108.0647 calculate D2E/DX2 analytically ! ! A15 A(1,7,17) 106.3517 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 110.7448 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 109.9311 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 108.8445 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 108.9786 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 109.0098 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 109.4863 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9581 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9349 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 111.4025 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 109.4864 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 109.0107 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 108.9788 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 111.4026 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.935 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.9566 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.4547 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.5241 calculate D2E/DX2 analytically ! ! A33 A(5,15,19) 113.8947 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9023 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.1147 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.9165 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 109.5239 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 109.4515 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 113.8998 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9031 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.9158 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.1132 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 109.1065 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 109.1065 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3184 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.0679 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.4953 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.0657 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.4984 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3617 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0007 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -179.1132 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 179.1132 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 179.5018 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,12) -57.7688 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,17) 58.9599 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -1.3628 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,12) 121.3666 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,17) -121.9047 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -179.5037 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,9) 57.7678 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,15) -58.9593 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) 1.3622 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,9) -121.3663 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,15) 121.9066 calculate D2E/DX2 analytically ! ! D17 D(2,5,9,10) 66.7052 calculate D2E/DX2 analytically ! ! D18 D(2,5,9,11) -176.8898 calculate D2E/DX2 analytically ! ! D19 D(2,5,9,12) -54.7947 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -57.2333 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 59.1717 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) -178.7332 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -178.1922 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -61.7872 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 60.3079 calculate D2E/DX2 analytically ! ! D26 D(2,5,15,16) -67.1532 calculate D2E/DX2 analytically ! ! D27 D(2,5,15,17) 55.8715 calculate D2E/DX2 analytically ! ! D28 D(2,5,15,19) 172.9887 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) 55.1852 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 178.2098 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) -64.6729 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 176.6409 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -60.3345 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) 56.7828 calculate D2E/DX2 analytically ! ! D35 D(1,7,12,9) 54.794 calculate D2E/DX2 analytically ! ! D36 D(1,7,12,13) 176.8899 calculate D2E/DX2 analytically ! ! D37 D(1,7,12,14) -66.7062 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) 178.7328 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -59.1713 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 57.2326 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -60.3074 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 61.7885 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 178.1924 calculate D2E/DX2 analytically ! ! D44 D(1,7,17,15) -55.8785 calculate D2E/DX2 analytically ! ! D45 D(1,7,17,18) 67.1449 calculate D2E/DX2 analytically ! ! D46 D(1,7,17,20) -172.9978 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -178.2147 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -55.1913 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) 64.666 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 60.3276 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -176.649 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) -56.7917 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) 0.0006 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) -120.6514 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) 120.3141 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -120.3126 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 119.0354 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.001 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 120.6512 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0008 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -119.0352 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) 0.0049 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) -121.5543 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,20) 122.6406 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) 121.5677 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0086 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -115.7966 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) -122.6254 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 115.8155 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0103 calculate D2E/DX2 analytically ! ! D71 D(5,15,19,21) -108.3148 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) 130.5151 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 11.4407 calculate D2E/DX2 analytically ! ! D74 D(7,17,20,21) 108.2996 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) -11.4579 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) -130.5322 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -19.1185 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) -137.7061 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) 102.0499 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) 19.1258 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) 137.7148 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) -102.0407 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 0.967242 -0.911871 0.006770 2 6 0 0.966852 0.427649 0.008706 3 1 0 0.161690 -1.518683 0.411957 4 1 0 0.160941 1.032817 0.415635 5 6 0 2.188618 1.054882 -0.630120 6 1 0 2.164116 2.148414 -0.606013 7 6 0 2.189383 -1.536544 -0.633852 8 1 0 2.165528 -2.630155 -0.612874 9 6 0 2.286377 0.538604 -2.092658 10 1 0 1.440089 0.930255 -2.665710 11 1 0 3.195881 0.939075 -2.552180 12 6 0 2.286843 -1.016008 -2.094890 13 1 0 3.196584 -1.414613 -2.555574 14 1 0 1.440800 -1.406521 -2.669080 15 6 0 3.413590 0.535699 0.167346 16 1 0 3.386396 0.942497 1.182932 17 6 0 3.414011 -1.018935 0.165172 18 1 0 3.386887 -1.428601 1.179605 19 8 0 4.671427 0.904445 -0.399551 20 8 0 4.672145 -1.385392 -0.402524 21 6 0 5.277033 -0.239560 -0.964575 22 1 0 6.345321 -0.239575 -0.715328 23 1 0 5.157388 -0.238143 -2.060812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 H 1.086881 2.144553 0.000000 4 H 2.144552 1.086882 2.551502 0.000000 5 C 2.401147 1.514672 3.437673 2.281571 0.000000 6 H 3.342657 2.184571 4.300415 2.510185 1.094072 7 C 1.514675 2.401149 2.281573 3.437676 2.591429 8 H 2.184570 3.342657 2.510182 4.300414 3.685150 9 C 2.872558 2.483785 3.875541 3.324644 1.554065 10 H 3.280116 2.762076 4.135654 3.337878 2.172431 11 H 3.865366 3.433404 4.902346 4.245889 2.173087 12 C 2.483781 2.872567 3.324642 3.875549 2.538462 13 H 3.433412 3.865380 4.245898 4.902359 3.289647 14 H 2.762084 3.280144 3.337887 4.135684 3.282545 15 C 2.847079 2.454255 3.854241 3.299772 1.551147 16 H 3.267162 2.738261 4.129230 3.316695 2.175882 17 C 2.454227 2.847047 3.299734 3.854203 2.536689 18 H 2.738108 3.266993 3.316518 4.129038 3.298279 19 O 4.145490 3.757377 5.183418 4.585356 2.498026 20 O 3.757399 4.145531 4.585341 5.183443 3.489219 21 C 4.468760 4.468793 5.449563 5.449617 3.365375 22 H 5.467828 5.467847 6.414374 6.414407 4.354430 23 H 4.720819 4.720887 5.719386 5.719494 3.540112 6 7 8 9 10 6 H 0.000000 7 C 3.685149 0.000000 8 H 4.778574 1.094073 0.000000 9 C 2.194664 2.538457 3.499343 0.000000 10 H 2.500096 3.282527 4.173358 1.094524 0.000000 11 H 2.512889 3.289636 4.190696 1.094868 1.759481 12 C 3.499341 1.554056 2.194666 1.554614 2.197901 13 H 4.190697 2.173094 2.512907 2.204048 2.931861 14 H 4.173368 2.172426 2.500099 2.197903 2.336779 15 C 2.181770 2.536689 3.491279 2.525517 3.475138 16 H 2.479623 3.298362 4.180824 3.478888 4.312808 17 C 3.491284 1.551152 2.181765 2.965684 3.963534 18 H 4.180746 2.175843 2.479603 3.973503 4.913316 19 O 2.806545 3.489107 4.338022 2.947697 3.946858 20 O 4.338134 2.498093 2.806566 3.500029 4.574977 21 C 3.939701 3.365283 3.939556 3.289701 4.357117 22 H 4.816318 4.354376 4.816227 4.356332 5.406829 23 H 4.095336 3.539932 4.095055 2.974400 3.943268 11 12 13 14 15 11 H 0.000000 12 C 2.204044 0.000000 13 H 2.353691 1.094871 0.000000 14 H 2.931859 1.094525 1.759467 0.000000 15 C 2.757885 2.965647 3.356352 3.963512 0.000000 16 H 3.739970 3.973523 4.423622 4.913373 1.094368 17 C 3.356394 2.525549 2.757951 3.475165 1.554635 18 H 4.423640 3.478886 3.740050 4.312786 2.209945 19 O 2.610028 3.499793 3.493083 4.574744 1.428111 20 O 3.493354 2.947917 2.610318 3.947064 2.366285 21 C 2.870690 3.289638 2.870592 4.357043 2.314021 22 H 3.831738 4.356292 3.831680 5.406777 3.158356 23 H 2.339827 2.974267 2.339578 3.943111 2.933318 16 17 18 19 20 16 H 0.000000 17 C 2.209936 0.000000 18 H 2.371101 1.094366 0.000000 19 O 2.038874 2.366304 3.096269 0.000000 20 O 3.096109 1.428101 2.038845 2.289839 0.000000 21 C 3.095732 2.314002 3.095800 1.412359 1.412346 22 H 3.708898 3.158364 3.709028 2.051931 2.051892 23 H 3.879717 2.933258 3.879712 2.073995 2.074021 21 22 23 21 C 0.000000 22 H 1.096980 0.000000 23 H 1.102748 1.794858 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018602 0.669915 -0.669445 2 6 0 -2.018647 -0.669607 -0.669654 3 1 0 -2.823830 1.275997 -1.076366 4 1 0 -2.823922 -1.275506 -1.076756 5 6 0 -0.797477 -1.295701 -0.028576 6 1 0 -0.821671 -2.389269 -0.051302 7 6 0 -0.797380 1.295728 -0.028184 8 1 0 -0.821490 2.389305 -0.050600 9 6 0 -0.701581 -0.777513 1.433410 10 1 0 -1.548445 -1.168643 2.005965 11 1 0 0.207482 -1.177157 1.894523 12 6 0 -0.701514 0.777101 1.433639 13 1 0 0.207578 1.176534 1.894883 14 1 0 -1.548337 1.168136 2.006323 15 6 0 0.428304 -0.777231 -0.825261 16 1 0 0.402416 -1.185345 -1.840354 17 6 0 0.428325 0.777404 -0.825091 18 1 0 0.402296 1.185756 -1.840083 19 8 0 1.685564 -1.144922 -0.256403 20 8 0 1.685693 1.144917 -0.256381 21 6 0 2.290209 -0.000034 0.307862 22 1 0 3.358791 -0.000065 0.059879 23 1 0 2.169267 -0.000069 1.403958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114914 1.1809890 1.0821833 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 676.8653518829 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: "H:\Yr 3 TS Comp Lab\Exercise 2\Product Exo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879998 A.U. after 1 cycles NFock= 1 Conv=0.36D-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. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-13 5.62D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 403 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 -19.15182 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -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 -0.40505 Alpha occ. eigenvalues -- -0.39496 -0.38605 -0.37601 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31708 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88027 0.89900 0.91604 0.92073 0.93373 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96365 1.02684 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11226 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37308 1.39220 1.48520 1.48891 1.53243 Alpha virt. eigenvalues -- 1.58332 1.60901 1.62661 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74331 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01136 2.01480 Alpha virt. eigenvalues -- 2.02180 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18739 2.21056 2.21614 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31060 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39125 2.41231 2.44112 2.46301 2.46840 Alpha virt. eigenvalues -- 2.48833 2.54457 2.57285 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82170 2.82568 2.86895 2.89868 2.92680 Alpha virt. eigenvalues -- 2.99071 3.15592 4.01863 4.17455 4.21398 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56008 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978414 0.654520 0.366283 -0.047069 -0.051474 0.006776 2 C 0.654520 4.978388 -0.047068 0.366283 0.345820 -0.035311 3 H 0.366283 -0.047068 0.592958 -0.006582 0.005506 -0.000131 4 H -0.047069 0.366283 -0.006582 0.592959 -0.041981 -0.005881 5 C -0.051474 0.345820 0.005506 -0.041981 5.070543 0.370090 6 H 0.006776 -0.035311 -0.000131 -0.005881 0.370090 0.610100 7 C 0.345804 -0.051471 -0.041980 0.005506 0.009579 -0.000011 8 H -0.035310 0.006776 -0.005881 -0.000131 -0.000011 0.000000 9 C -0.033368 -0.025716 -0.000176 0.003483 0.345635 -0.040577 10 H 0.002125 -0.004798 -0.000003 0.000493 -0.030501 -0.002393 11 H 0.000880 0.005133 0.000019 -0.000181 -0.033509 -0.001201 12 C -0.025714 -0.033368 0.003483 -0.000176 -0.039855 0.005162 13 H 0.005133 0.000880 -0.000181 0.000019 0.001503 -0.000134 14 H -0.004800 0.002125 0.000493 -0.000003 0.001613 -0.000145 15 C -0.017402 -0.033691 0.000008 0.002220 0.347109 -0.036973 16 H 0.001584 0.002429 0.000010 0.000333 -0.063389 -0.004994 17 C -0.033692 -0.017402 0.002220 0.000008 -0.048204 0.005516 18 H 0.002431 0.001583 0.000333 0.000010 0.003266 -0.000168 19 O 0.000846 0.002474 0.000003 -0.000051 -0.045176 0.000839 20 O 0.002474 0.000846 -0.000051 0.000003 -0.001097 -0.000074 21 C -0.000127 -0.000127 0.000001 0.000001 0.001076 -0.000360 22 H 0.000015 0.000015 0.000000 0.000000 -0.000426 -0.000002 23 H -0.000110 -0.000110 0.000000 0.000000 0.002676 0.000073 7 8 9 10 11 12 1 C 0.345804 -0.035310 -0.033368 0.002125 0.000880 -0.025714 2 C -0.051471 0.006776 -0.025716 -0.004798 0.005133 -0.033368 3 H -0.041980 -0.005881 -0.000176 -0.000003 0.000019 0.003483 4 H 0.005506 -0.000131 0.003483 0.000493 -0.000181 -0.000176 5 C 0.009579 -0.000011 0.345635 -0.030501 -0.033509 -0.039855 6 H -0.000011 0.000000 -0.040577 -0.002393 -0.001201 0.005162 7 C 5.070566 0.370089 -0.039853 0.001613 0.001503 0.345634 8 H 0.370089 0.610101 0.005162 -0.000145 -0.000134 -0.040577 9 C -0.039853 0.005162 5.086305 0.368587 0.362106 0.357691 10 H 0.001613 -0.000145 0.368587 0.591209 -0.035695 -0.030335 11 H 0.001503 -0.000134 0.362106 -0.035695 0.587259 -0.032809 12 C 0.345634 -0.040577 0.357691 -0.030335 -0.032809 5.086301 13 H -0.033510 -0.001201 -0.032811 0.004162 -0.009997 0.362107 14 H -0.030498 -0.002393 -0.030335 -0.010651 0.004162 0.368589 15 C -0.048208 0.005517 -0.025786 0.004510 -0.009894 -0.024579 16 H 0.003267 -0.000168 0.006120 -0.000159 0.000255 0.000109 17 C 0.347107 -0.036974 -0.024580 0.000201 0.002526 -0.025784 18 H -0.063395 -0.004994 0.000110 0.000008 -0.000040 0.006120 19 O -0.001100 -0.000074 -0.001634 0.000158 0.009463 0.000883 20 O -0.045169 0.000839 0.000882 -0.000019 -0.000389 -0.001630 21 C 0.001073 -0.000360 0.000600 0.000015 -0.000480 0.000601 22 H -0.000425 -0.000002 0.000148 -0.000002 0.000119 0.000148 23 H 0.002677 0.000073 -0.001134 0.000022 0.000190 -0.001135 13 14 15 16 17 18 1 C 0.005133 -0.004800 -0.017402 0.001584 -0.033692 0.002431 2 C 0.000880 0.002125 -0.033691 0.002429 -0.017402 0.001583 3 H -0.000181 0.000493 0.000008 0.000010 0.002220 0.000333 4 H 0.000019 -0.000003 0.002220 0.000333 0.000008 0.000010 5 C 0.001503 0.001613 0.347109 -0.063389 -0.048204 0.003266 6 H -0.000134 -0.000145 -0.036973 -0.004994 0.005516 -0.000168 7 C -0.033510 -0.030498 -0.048208 0.003267 0.347107 -0.063395 8 H -0.001201 -0.002393 0.005517 -0.000168 -0.036974 -0.004994 9 C -0.032811 -0.030335 -0.025786 0.006120 -0.024580 0.000110 10 H 0.004162 -0.010651 0.004510 -0.000159 0.000201 0.000008 11 H -0.009997 0.004162 -0.009894 0.000255 0.002526 -0.000040 12 C 0.362107 0.368589 -0.024579 0.000109 -0.025784 0.006120 13 H 0.587276 -0.035697 0.002526 -0.000040 -0.009892 0.000254 14 H -0.035697 0.591208 0.000201 0.000008 0.004510 -0.000159 15 C 0.002526 0.000201 4.895979 0.375350 0.330848 -0.036491 16 H -0.000040 0.000008 0.375350 0.615000 -0.036496 -0.006017 17 C -0.009892 0.004510 0.330848 -0.036496 4.895963 0.375352 18 H 0.000254 -0.000159 -0.036491 -0.006017 0.375352 0.614996 19 O -0.000390 -0.000019 0.227052 -0.042460 -0.032040 0.002698 20 O 0.009457 0.000157 -0.032044 0.002697 0.227058 -0.042461 21 C -0.000480 0.000015 -0.057774 0.005694 -0.057773 0.005695 22 H 0.000119 -0.000002 0.002831 0.000247 0.002833 0.000247 23 H 0.000191 0.000022 0.002012 -0.000609 0.002007 -0.000609 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 2 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 3 H 0.000003 -0.000051 0.000001 0.000000 0.000000 4 H -0.000051 0.000003 0.000001 0.000000 0.000000 5 C -0.045176 -0.001097 0.001076 -0.000426 0.002676 6 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 7 C -0.001100 -0.045169 0.001073 -0.000425 0.002677 8 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 9 C -0.001634 0.000882 0.000600 0.000148 -0.001134 10 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 11 H 0.009463 -0.000389 -0.000480 0.000119 0.000190 12 C 0.000883 -0.001630 0.000601 0.000148 -0.001135 13 H -0.000390 0.009457 -0.000480 0.000119 0.000191 14 H -0.000019 0.000157 0.000015 -0.000002 0.000022 15 C 0.227052 -0.032044 -0.057774 0.002831 0.002012 16 H -0.042460 0.002697 0.005694 0.000247 -0.000609 17 C -0.032040 0.227058 -0.057773 0.002833 0.002007 18 H 0.002698 -0.042461 0.005695 0.000247 -0.000609 19 O 8.257483 -0.048515 0.264204 -0.033593 -0.053415 20 O -0.048515 8.257450 0.264217 -0.033596 -0.053408 21 C 0.264204 0.264217 4.641980 0.373225 0.352783 22 H -0.033593 -0.033596 0.373225 0.617856 -0.073476 23 H -0.053415 -0.053408 0.352783 -0.073476 0.701804 Mulliken charges: 1 1 C -0.118218 2 C -0.118210 3 H 0.130735 4 H 0.130736 5 C -0.148794 6 H 0.129801 7 C -0.148796 8 H 0.129801 9 C -0.280859 10 H 0.141596 11 H 0.150714 12 C -0.280864 13 H 0.150706 14 H 0.141598 15 C 0.126679 16 H 0.141228 17 C 0.126685 18 H 0.141230 19 O -0.507637 20 O -0.507627 21 C 0.206302 22 H 0.143719 23 H 0.119474 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012517 2 C 0.012525 5 C -0.018993 7 C -0.018995 9 C 0.011452 12 C 0.011440 15 C 0.267907 17 C 0.267915 19 O -0.507637 20 O -0.507627 21 C 0.469496 APT charges: 1 1 C -0.029112 2 C -0.029104 3 H 0.006840 4 H 0.006839 5 C 0.045602 6 H -0.046242 7 C 0.045589 8 H -0.046242 9 C 0.072399 10 H -0.039031 11 H -0.023011 12 C 0.072404 13 H -0.023026 14 H -0.039033 15 C 0.439879 16 H -0.066547 17 C 0.439903 18 H -0.066532 19 O -0.690628 20 O -0.690634 21 C 0.841355 22 H -0.075951 23 H -0.105719 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022273 2 C -0.022264 5 C -0.000640 7 C -0.000653 9 C 0.010357 12 C 0.010345 15 C 0.373333 17 C 0.373371 19 O -0.690628 20 O -0.690634 21 C 0.659685 Electronic spatial extent (au): = 1323.8313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3960 Y= 0.0001 Z= 0.1073 Tot= 1.4001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4606 YY= -66.6802 ZZ= -63.5025 XY= -0.0003 XZ= 2.2507 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4205 YY= -1.7991 ZZ= 1.3786 XY= -0.0003 XZ= 2.2507 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0212 YYY= 0.0014 ZZZ= -2.8521 XYY= -8.7965 XXY= -0.0012 XXZ= 1.5968 XZZ= 5.9700 YZZ= -0.0005 YYZ= -2.2181 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6821 YYYY= -446.1368 ZZZZ= -383.2192 XXXY= -0.0042 XXXZ= 18.3517 YYYX= -0.0012 YYYZ= 0.0000 ZZZX= -7.7483 ZZZY= 0.0017 XXYY= -234.1607 XXZZ= -209.6006 YYZZ= -135.8005 XXYZ= 0.0006 YYXZ= 4.0969 ZZXY= 0.0012 N-N= 6.768653518829D+02 E-N=-2.518922873422D+03 KE= 4.960157414432D+02 Exact polarizability: 96.226 -0.001 87.400 6.490 0.001 78.986 Approx polarizability: 131.482 -0.001 142.570 10.746 0.004 114.203 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 --- -9.1163 -1.7513 -0.0005 0.0002 0.0012 6.7278 Low frequencies --- 109.3309 159.7954 236.6358 Diagonal vibrational polarizability: 12.0857228 3.4693135 9.7833299 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 -- 109.3291 159.7934 236.6351 Red. masses -- 5.2680 2.3092 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0518 7.8235 4.4620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 2 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 3 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 4 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 5 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 6 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 7 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 8 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 9 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 10 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 11 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 12 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 13 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 14 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 15 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 16 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 17 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 18 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 19 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 20 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 21 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 22 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 23 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 4 5 6 A A A Frequencies -- 250.3941 349.9570 366.8677 Red. masses -- 1.8140 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0724 1.3639 0.0507 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 2 6 -0.01 0.03 0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 3 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 4 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 5 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 6 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 7 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 8 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 9 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 10 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 11 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 12 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 13 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 14 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 15 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 16 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 17 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 18 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 19 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 20 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 21 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 23 1 0.00 0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 397.2807 489.1214 584.4401 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9193 0.3602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.21 0.20 0.00 0.08 0.09 -0.13 0.18 2 6 0.14 0.02 -0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 3 1 -0.26 -0.01 0.41 0.13 -0.04 0.16 0.13 0.04 0.35 4 1 0.26 -0.01 -0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 5 6 0.10 0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.02 6 1 0.02 0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 7 6 -0.10 0.04 0.10 0.17 0.02 0.00 0.19 -0.09 0.02 8 1 -0.02 0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 9 6 0.03 0.16 -0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 10 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 11 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 12 6 -0.03 0.16 0.09 -0.04 0.00 0.01 0.03 0.09 0.03 13 1 -0.01 0.17 0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 14 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 15 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 16 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 17 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 18 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 19 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 20 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 0.06 0.10 0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 22 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 23 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 621.1095 638.8538 717.0296 Red. masses -- 3.7255 5.9226 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3726 4.0473 37.2637 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 -0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 2 6 -0.16 -0.06 0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 3 1 0.31 0.02 -0.33 0.03 0.19 -0.13 0.30 -0.02 -0.60 4 1 -0.31 0.02 0.33 0.03 -0.19 -0.13 0.30 0.02 -0.60 5 6 -0.02 -0.03 -0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 6 1 -0.02 -0.03 0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 7 6 0.02 -0.03 0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 8 1 0.02 -0.03 -0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 9 6 -0.01 0.11 -0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 10 1 -0.07 0.09 -0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 11 1 -0.07 0.04 -0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 12 6 0.01 0.11 0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 13 1 0.07 0.04 0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 14 1 0.07 0.09 0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 15 6 0.05 -0.05 -0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 16 1 0.20 0.07 -0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 17 6 -0.05 -0.05 0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 18 1 -0.20 0.07 0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 19 8 0.04 -0.02 0.02 -0.02 0.00 0.03 0.01 0.01 0.01 20 8 -0.04 -0.02 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 21 6 0.00 0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 22 1 0.00 0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 23 1 0.00 0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 13 14 15 A A A Frequencies -- 743.9943 793.4600 797.3712 Red. masses -- 9.8937 5.1447 3.9112 Frc consts -- 3.2266 1.9083 1.4652 IR Inten -- 0.2184 5.1108 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 2 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 3 1 0.02 0.01 0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 4 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 -0.17 0.15 0.10 5 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 6 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 7 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 8 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 9 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 10 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 0.08 -0.14 0.28 11 1 -0.01 0.02 -0.01 0.06 -0.07 -0.31 0.07 0.02 0.06 12 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 13 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 14 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 15 6 -0.12 0.17 0.00 0.02 0.20 0.15 0.03 -0.11 -0.18 16 1 -0.03 0.05 0.05 -0.01 0.16 0.18 0.17 -0.25 -0.13 17 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 18 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 19 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.03 20 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 21 6 0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 0.04 22 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 23 1 0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 16 17 18 A A A Frequencies -- 832.7663 835.2471 870.3105 Red. masses -- 1.5259 2.6285 2.1868 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4232 4.5316 7.1580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.06 0.03 0.04 0.03 0.00 -0.03 2 6 -0.06 -0.01 -0.04 -0.06 0.03 -0.04 0.03 0.00 -0.03 3 1 -0.07 0.02 -0.02 0.14 0.20 0.13 -0.07 0.01 0.19 4 1 -0.07 -0.01 -0.02 -0.14 0.20 -0.13 -0.07 -0.01 0.19 5 6 0.02 -0.05 -0.02 0.00 -0.11 -0.03 -0.04 0.02 0.10 6 1 0.00 -0.05 -0.07 0.03 -0.11 -0.13 -0.19 0.02 0.38 7 6 0.02 0.05 -0.02 0.00 -0.11 0.03 -0.04 -0.02 0.10 8 1 0.00 0.05 -0.07 -0.03 -0.11 0.13 -0.19 -0.02 0.38 9 6 0.10 -0.05 0.04 0.02 0.01 0.18 0.03 0.13 -0.08 10 1 -0.23 0.28 -0.22 -0.01 0.16 0.23 -0.10 0.31 -0.15 11 1 -0.19 -0.34 0.34 0.01 0.16 0.32 -0.11 -0.03 0.05 12 6 0.10 0.05 0.04 -0.02 0.01 -0.18 0.03 -0.13 -0.08 13 1 -0.19 0.34 0.34 -0.01 0.16 -0.33 -0.11 0.03 0.05 14 1 -0.23 -0.28 -0.23 0.01 0.16 -0.23 -0.10 -0.31 -0.15 15 6 -0.02 0.00 0.03 0.06 0.06 -0.09 -0.02 -0.10 -0.06 16 1 0.01 0.08 0.00 0.15 0.24 -0.17 -0.01 -0.28 0.02 17 6 -0.02 0.00 0.03 -0.06 0.06 0.09 -0.02 0.10 -0.06 18 1 0.01 -0.08 0.00 -0.15 0.24 0.17 -0.01 0.28 0.02 19 8 0.01 0.00 0.00 0.03 -0.04 0.03 0.02 0.02 0.01 20 8 0.01 0.00 0.00 -0.03 -0.04 -0.03 0.02 -0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 22 1 0.00 0.00 -0.01 0.00 0.10 0.00 0.02 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.03 19 20 21 A A A Frequencies -- 952.4101 962.5275 964.1260 Red. masses -- 2.2596 2.4479 1.3995 Frc consts -- 1.2076 1.3362 0.7665 IR Inten -- 14.9715 0.2374 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 0.09 0.00 -0.07 2 6 0.07 -0.02 0.08 0.14 0.04 0.07 -0.09 0.00 0.07 3 1 -0.35 -0.22 0.19 0.14 -0.05 0.10 -0.20 0.08 0.62 4 1 0.35 -0.22 -0.19 0.14 0.05 0.10 0.20 0.08 -0.62 5 6 -0.08 0.04 0.02 -0.13 0.11 -0.05 0.03 0.01 0.01 6 1 -0.25 0.05 0.02 -0.41 0.12 -0.24 0.10 0.00 0.05 7 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 -0.03 0.01 -0.01 8 1 0.25 0.05 -0.02 -0.41 -0.12 -0.24 -0.10 0.00 -0.05 9 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 0.04 -0.01 -0.02 10 1 0.04 0.00 0.17 -0.09 0.07 -0.04 -0.05 -0.02 -0.15 11 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 -0.03 -0.01 0.12 12 6 0.05 -0.01 -0.02 0.01 0.08 0.01 -0.04 -0.01 0.02 13 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 0.03 -0.01 -0.12 14 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 0.05 -0.02 0.15 15 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 -0.02 -0.01 0.02 16 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 -0.04 -0.05 0.03 17 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 0.02 -0.01 -0.02 18 1 0.07 0.18 0.19 -0.02 0.02 0.01 0.04 -0.05 -0.03 19 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 20 8 0.01 -0.07 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 21 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 23 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 987.5866 999.4946 1025.1718 Red. masses -- 2.7314 4.8967 4.5447 Frc consts -- 1.5696 2.8821 2.8142 IR Inten -- 37.0477 16.5947 10.8175 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.11 -0.01 -0.01 0.02 0.09 -0.09 0.05 2 6 -0.06 -0.02 -0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 3 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 4 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 5 6 0.05 0.08 0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 6 1 0.20 0.08 0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 7 6 -0.05 0.08 -0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 8 1 -0.20 0.08 -0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 9 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 10 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 11 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 12 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 13 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 14 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 15 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 16 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 17 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.09 0.11 18 1 0.27 -0.01 0.06 0.34 0.06 0.10 -0.30 -0.20 0.07 19 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 20 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 21 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 22 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 23 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 1029.8025 1052.1566 1066.6604 Red. masses -- 2.4746 2.1469 3.1898 Frc consts -- 1.5462 1.4003 2.1383 IR Inten -- 8.0638 1.0829 11.8178 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 0.00 -0.04 -0.03 0.04 0.02 -0.02 2 6 0.04 0.01 0.03 0.00 -0.04 0.03 -0.04 0.02 0.02 3 1 -0.06 -0.20 -0.06 -0.10 -0.18 -0.05 0.09 0.17 0.10 4 1 -0.06 0.20 -0.06 0.10 -0.18 0.05 -0.09 0.17 -0.10 5 6 -0.08 -0.05 -0.07 -0.01 0.05 -0.16 0.10 0.00 -0.02 6 1 -0.04 -0.04 0.00 -0.02 0.06 -0.54 0.35 -0.01 -0.01 7 6 -0.08 0.05 -0.07 0.01 0.05 0.16 -0.10 0.00 0.02 8 1 -0.05 0.04 0.00 0.02 0.06 0.54 -0.35 -0.01 0.01 9 6 0.01 0.18 0.06 0.02 0.02 0.07 -0.12 0.00 0.01 10 1 -0.01 0.36 0.14 -0.01 0.12 0.09 0.12 -0.06 0.33 11 1 -0.03 0.15 0.10 0.02 0.11 0.14 0.07 0.08 -0.30 12 6 0.01 -0.18 0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 13 1 -0.03 -0.15 0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 14 1 -0.01 -0.36 0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 15 6 0.05 0.10 -0.01 -0.07 -0.05 0.07 0.16 -0.05 0.07 16 1 0.12 0.41 -0.13 -0.09 -0.17 0.12 -0.02 -0.05 0.06 17 6 0.05 -0.10 -0.01 0.07 -0.05 -0.07 -0.16 -0.05 -0.07 18 1 0.12 -0.41 -0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 19 8 -0.02 -0.02 -0.01 0.00 -0.01 -0.02 -0.11 -0.05 -0.07 20 8 -0.02 0.02 -0.01 0.00 -0.01 0.02 0.11 -0.05 0.07 21 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 22 1 0.02 0.00 0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 23 1 -0.04 0.00 -0.01 0.00 0.07 0.00 0.00 -0.10 0.00 28 29 30 A A A Frequencies -- 1092.5879 1117.4985 1138.1491 Red. masses -- 2.8445 2.7898 2.1728 Frc consts -- 2.0006 2.0527 1.6584 IR Inten -- 24.3451 12.5963 130.3571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 -0.01 0.01 2 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 0.01 0.01 3 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 -0.13 -0.27 -0.08 4 1 -0.18 0.17 0.05 0.03 -0.08 0.01 -0.13 0.27 -0.08 5 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 -0.02 0.01 -0.01 6 1 0.26 -0.04 0.24 -0.40 0.00 0.04 0.29 0.01 -0.15 7 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 -0.02 -0.01 -0.01 8 1 0.26 0.04 0.24 0.40 0.00 -0.04 0.29 -0.01 -0.15 9 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 0.01 10 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 -0.02 0.14 0.07 11 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 -0.01 -0.06 -0.06 12 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 0.01 13 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 -0.01 0.06 -0.06 14 1 -0.02 -0.11 0.08 0.10 0.12 0.27 -0.02 -0.14 0.07 15 6 0.11 0.13 -0.06 0.15 0.04 0.12 -0.08 0.04 -0.02 16 1 0.00 0.18 -0.08 0.13 0.22 0.04 -0.02 -0.27 0.11 17 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 -0.08 -0.04 -0.02 18 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 -0.02 0.27 0.11 19 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 0.09 0.03 0.09 20 8 -0.04 0.02 0.00 0.07 -0.04 0.05 0.09 -0.03 0.09 21 6 0.02 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.19 22 1 0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 0.24 23 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 -0.40 0.00 -0.21 31 32 33 A A A Frequencies -- 1155.0835 1169.3516 1191.2135 Red. masses -- 1.2970 1.0812 2.0006 Frc consts -- 1.0196 0.8711 1.6726 IR Inten -- 26.4842 8.3679 110.9129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 2 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 3 1 0.22 0.43 0.14 0.16 0.30 0.08 0.05 0.10 0.04 4 1 0.22 -0.43 0.14 0.16 -0.30 0.08 0.05 -0.10 0.04 5 6 -0.01 -0.02 0.03 -0.01 -0.02 0.02 -0.02 -0.01 0.02 6 1 -0.24 -0.02 0.02 0.15 -0.02 -0.32 0.00 -0.01 0.09 7 6 -0.01 0.02 0.03 -0.01 0.02 0.02 -0.02 0.01 0.02 8 1 -0.24 0.02 0.02 0.15 0.02 -0.32 0.00 0.01 0.09 9 6 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 10 1 0.00 -0.05 -0.04 0.01 0.34 0.25 -0.01 -0.04 -0.04 11 1 0.01 0.11 0.08 -0.01 0.01 -0.02 0.00 -0.04 -0.04 12 6 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 13 1 0.01 -0.11 0.08 -0.01 -0.01 -0.02 0.00 0.04 -0.04 14 1 0.00 0.05 -0.04 0.01 -0.34 0.25 -0.01 0.04 -0.04 15 6 -0.02 0.04 -0.03 0.02 0.01 0.00 -0.05 0.05 -0.03 16 1 0.04 0.23 -0.11 -0.07 -0.23 0.10 0.07 0.18 -0.08 17 6 -0.02 -0.04 -0.03 0.02 -0.01 0.00 -0.05 -0.05 -0.03 18 1 0.04 -0.23 -0.11 -0.07 0.23 0.10 0.07 -0.18 -0.08 19 8 0.02 0.01 0.04 -0.01 -0.01 -0.01 0.11 0.00 0.02 20 8 0.02 -0.01 0.04 -0.01 0.01 -0.01 0.11 0.00 0.02 21 6 0.02 0.00 -0.09 -0.01 0.00 0.03 -0.21 0.00 0.04 22 1 0.11 0.00 0.26 -0.04 0.00 -0.09 -0.36 0.00 -0.62 23 1 -0.29 0.00 -0.12 0.09 0.00 0.04 0.49 0.00 0.13 34 35 36 A A A Frequencies -- 1208.3853 1219.2699 1268.6820 Red. masses -- 1.2855 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3816 0.0096 0.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 0.01 2 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 3 1 -0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 0.01 4 1 -0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 5 6 -0.01 0.02 0.07 0.00 0.00 0.00 0.04 0.01 -0.01 6 1 -0.20 0.03 -0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 7 6 -0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 0.01 0.01 8 1 -0.20 -0.03 -0.31 0.00 0.00 0.04 0.34 0.01 -0.06 9 6 0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.01 10 1 0.01 -0.02 -0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 11 1 0.02 0.40 0.34 0.00 0.00 0.01 0.04 0.40 0.13 12 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 -0.01 13 1 0.02 -0.40 0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 14 1 0.01 0.02 -0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 15 6 0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 16 1 -0.06 -0.05 0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 17 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 18 1 -0.06 0.05 0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 19 8 0.00 -0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 21 6 -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 23 1 0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1289.1731 1303.4516 1326.1206 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3077 IR Inten -- 3.0139 0.5973 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 -0.02 0.03 0.00 2 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 0.02 0.03 0.00 3 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 -0.11 -0.13 -0.05 4 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 0.11 -0.13 0.05 5 6 0.11 0.02 0.02 -0.02 0.00 0.11 -0.08 -0.01 -0.01 6 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 0.33 -0.02 0.14 7 6 0.11 -0.02 0.02 0.02 0.00 -0.11 0.08 -0.01 0.01 8 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 -0.33 -0.02 -0.14 9 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 -0.01 -0.01 0.01 10 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 -0.21 -0.11 11 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 0.01 0.23 0.15 12 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 0.01 -0.01 -0.01 13 1 0.00 0.10 -0.15 0.02 0.27 -0.17 -0.01 0.23 -0.15 14 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 -0.21 0.11 15 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 -0.01 0.03 -0.02 16 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 0.33 -0.26 0.09 17 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 0.01 0.03 0.02 18 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 -0.33 -0.26 -0.09 19 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 20 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 40 41 42 A A A Frequencies -- 1338.2072 1348.1809 1372.8815 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3682 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 2 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 3 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 -0.03 -0.03 -0.03 4 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 -0.03 0.03 -0.03 5 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.09 -0.05 0.01 6 1 0.34 0.00 -0.04 0.14 0.00 -0.35 -0.47 -0.04 0.00 7 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.09 0.05 0.01 8 1 -0.34 0.00 0.04 -0.14 0.00 0.35 -0.47 0.04 0.00 9 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 0.05 0.02 10 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.06 11 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.19 -0.20 12 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 13 1 0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 0.19 -0.20 14 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 0.08 -0.06 15 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 16 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.19 17 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 18 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.19 19 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 20 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 23 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1379.6321 1394.4734 1397.2967 Red. masses -- 1.2491 1.4868 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2723 0.2831 1.3811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 0.03 0.04 0.01 0.01 0.01 2 6 0.00 0.01 0.00 -0.07 0.03 -0.04 0.01 -0.01 0.01 3 1 0.00 -0.02 0.00 -0.10 -0.26 -0.05 0.02 0.02 0.00 4 1 0.00 0.02 0.00 0.10 -0.26 0.05 0.02 -0.02 0.00 5 6 0.02 0.03 -0.02 0.07 -0.01 0.06 -0.01 0.00 -0.08 6 1 -0.03 0.03 0.21 -0.12 0.00 -0.19 -0.09 -0.01 0.43 7 6 0.02 -0.03 -0.02 -0.07 -0.01 -0.06 -0.01 0.00 -0.08 8 1 -0.03 -0.03 0.21 0.12 0.00 0.19 -0.08 0.01 0.43 9 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 -0.06 -0.01 10 1 0.02 0.20 0.21 0.02 0.08 0.07 0.03 0.11 0.15 11 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 -0.01 0.14 0.19 12 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 0.06 -0.01 13 1 0.01 -0.13 0.10 0.01 -0.10 0.10 -0.01 -0.14 0.19 14 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 0.03 -0.11 0.15 15 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 0.03 0.05 0.00 16 1 0.57 -0.06 0.04 0.51 0.13 -0.05 -0.42 -0.14 0.09 17 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 0.03 -0.05 0.00 18 1 0.57 0.06 0.04 -0.51 0.13 0.05 -0.42 0.14 0.09 19 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 0.01 0.00 0.01 20 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.02 0.00 0.03 0.00 0.20 0.00 -0.02 0.00 -0.04 23 1 0.00 0.00 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1410.5423 1458.0892 1523.1324 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7547 1.5991 1.4687 IR Inten -- 0.5753 9.2600 1.1225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.08 -0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 3 1 0.20 0.42 0.11 0.01 0.02 0.00 0.01 0.01 0.00 4 1 -0.20 0.42 -0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 5 6 -0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 6 1 0.05 0.05 0.01 0.05 0.00 0.00 0.00 0.01 0.01 7 6 0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 8 1 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 10 1 0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 11 1 0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 12 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 13 1 -0.01 0.16 -0.10 0.00 -0.01 0.00 0.29 -0.27 -0.32 14 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 15 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 16 1 0.35 0.20 -0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 17 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 18 1 -0.35 0.20 0.07 0.18 0.08 0.03 -0.01 0.00 0.00 19 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1540.9165 1590.5900 1688.6068 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4814 4.9281 1.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 0.02 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 6 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 8 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 9 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 10 1 -0.32 0.24 -0.27 -0.05 0.03 -0.04 0.04 0.00 0.05 11 1 0.29 0.26 -0.31 0.05 0.05 -0.04 -0.04 -0.01 0.06 12 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 0.01 -0.01 13 1 0.29 -0.26 -0.31 0.05 -0.05 -0.04 -0.04 0.01 0.06 14 1 -0.32 -0.24 -0.27 -0.05 -0.03 -0.05 0.04 0.00 0.05 15 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 16 1 -0.03 0.00 0.00 0.01 0.00 -0.01 0.04 0.03 0.00 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 18 1 -0.03 0.00 0.00 0.01 0.00 -0.01 0.04 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.02 0.00 0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 23 1 0.11 0.00 0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3936 3066.3911 3068.2967 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8762 6.0788 IR Inten -- 101.8100 16.4999 90.0383 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.40 0.17 -0.25 -0.02 -0.01 0.01 11 1 0.01 0.00 0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 13 1 0.01 0.00 0.01 0.40 0.16 0.19 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 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 16 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.04 -0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 0.04 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 -0.04 22 1 -0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 0.24 23 1 0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 0.17 55 56 57 A A A Frequencies -- 3073.5121 3076.0717 3087.1086 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0513 5.9232 6.1028 IR Inten -- 1.7461 33.7227 74.9825 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 6 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 7 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 9 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 10 1 -0.06 -0.02 0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 11 1 0.06 -0.02 0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 12 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 13 1 -0.06 -0.02 -0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 14 1 0.06 -0.03 -0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 15 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 16 1 0.01 0.26 0.64 0.00 0.02 0.04 0.01 0.24 0.57 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 -0.01 0.26 -0.64 0.00 -0.02 0.04 0.01 -0.24 0.57 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 0.00 0.01 -0.14 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3095.8747 3099.6146 3100.3905 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2377 0.1994 5.5003 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 1 0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 0.03 -0.02 4 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.02 5 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 1 0.02 0.68 0.01 0.00 0.03 0.00 0.02 0.61 0.01 7 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 8 1 -0.02 0.68 -0.01 0.00 0.03 0.00 0.02 -0.61 0.01 9 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 -0.01 0.01 10 1 0.05 0.02 -0.03 0.37 0.17 -0.25 0.09 0.04 -0.06 11 1 -0.08 0.03 -0.04 0.42 -0.18 0.22 -0.11 0.04 -0.05 12 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.01 0.01 13 1 0.08 0.03 0.04 -0.43 -0.18 -0.22 -0.11 -0.04 -0.05 14 1 -0.05 0.02 0.03 -0.37 0.17 0.26 0.09 -0.04 -0.06 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 18 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0268 3183.2186 3205.5092 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4814 6.6695 IR Inten -- 41.4638 8.3747 31.6055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 2 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 3 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 4 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.40 0.26 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 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 -0.05 0.00 0.00 -0.04 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.42 0.18 0.21 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.215461528.160861667.68531 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 -0.00001 Z -0.01113 0.00001 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): 2.01149 1.18099 1.08218 Zero-point vibrational energy 525835.4 (Joules/Mol) 125.67769 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.30 229.91 340.46 360.26 503.51 (Kelvin) 527.84 571.60 703.74 840.88 893.64 919.17 1031.64 1070.44 1141.61 1147.24 1198.16 1201.73 1252.18 1370.30 1384.86 1387.16 1420.92 1438.05 1474.99 1481.65 1513.82 1534.68 1571.99 1607.83 1637.54 1661.91 1682.43 1713.89 1738.59 1754.26 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.40 2029.45 2097.86 2191.45 2217.03 2288.50 2429.53 4290.99 4411.85 4414.59 4422.09 4425.78 4441.66 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167560 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417320 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.784 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 17.601 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.552 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 0.847259D-77 -77.071984 -177.464801 Total V=0 0.112277D+16 15.050290 34.654574 Vib (Bot) 0.212325D-90 -90.672999 -208.782297 Vib (Bot) 1 0.187362D+01 0.272681 0.627871 Vib (Bot) 2 0.126525D+01 0.102176 0.235269 Vib (Bot) 3 0.829884D+00 -0.080983 -0.186469 Vib (Bot) 4 0.779313D+00 -0.108288 -0.249343 Vib (Bot) 5 0.527221D+00 -0.278007 -0.640135 Vib (Bot) 6 0.497311D+00 -0.303372 -0.698540 Vib (Bot) 7 0.449532D+00 -0.347239 -0.799548 Vib (Bot) 8 0.339247D+00 -0.469484 -1.081026 Vib (Bot) 9 0.259572D+00 -0.585743 -1.348723 Vib (V=0) 0.281368D+02 1.449274 3.337078 Vib (V=0) 1 0.243919D+01 0.387245 0.891664 Vib (V=0) 2 0.186046D+01 0.269621 0.620824 Vib (V=0) 3 0.146887D+01 0.166983 0.384493 Vib (V=0) 4 0.142592D+01 0.154095 0.354817 Vib (V=0) 5 0.122661D+01 0.088707 0.204254 Vib (V=0) 6 0.120521D+01 0.081062 0.186652 Vib (V=0) 7 0.117237D+01 0.069064 0.159026 Vib (V=0) 8 0.110423D+01 0.043058 0.099144 Vib (V=0) 9 0.106336D+01 0.026681 0.061436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733436 13.201725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069726 -0.000046620 -0.000038564 2 6 0.000069437 0.000046240 -0.000038048 3 1 0.000000716 -0.000008818 0.000004333 4 1 0.000000877 0.000008723 0.000004562 5 6 -0.000072188 -0.000033393 0.000026060 6 1 0.000000130 -0.000013075 -0.000003560 7 6 -0.000071012 0.000031187 0.000029548 8 1 -0.000000105 0.000013295 -0.000004407 9 6 -0.000003069 -0.000061232 -0.000021055 10 1 0.000010422 0.000011233 -0.000020560 11 1 -0.000042897 0.000008883 0.000009319 12 6 -0.000001601 0.000061277 -0.000025014 13 1 -0.000043160 -0.000008398 0.000010865 14 1 0.000010077 -0.000010637 -0.000019827 15 6 0.000055632 0.000088577 0.000018639 16 1 0.000018537 -0.000012870 -0.000027685 17 6 0.000052916 -0.000086289 0.000022621 18 1 0.000020136 0.000015096 -0.000026452 19 8 -0.000073267 0.000086254 0.000085395 20 8 -0.000076576 -0.000092979 0.000077259 21 6 0.000228318 0.000003974 -0.000207030 22 1 -0.000093506 0.000001444 0.000027501 23 1 -0.000059543 -0.000001872 0.000116101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228318 RMS 0.000057995 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109746 RMS 0.000024766 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 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04109 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 0.09558 0.09872 0.10192 Eigenvalues --- 0.10741 0.11117 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23850 0.24771 0.25538 0.26824 Eigenvalues --- 0.27084 0.29636 0.30007 0.31822 0.32072 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 70.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047486 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R2 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R3 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R4 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 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 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R8 2.93124 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93674 0.00003 0.00000 0.00013 0.00013 2.93687 R11 2.93125 0.00005 0.00000 0.00020 0.00020 2.93146 R12 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R13 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R14 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R15 2.06901 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R16 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R17 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R18 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R19 2.69874 -0.00005 0.00000 -0.00020 -0.00020 2.69854 R20 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R21 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R22 2.66897 0.00009 0.00000 0.00039 0.00039 2.66936 R23 2.66895 0.00009 0.00000 0.00042 0.00042 2.66936 R24 2.07299 -0.00008 0.00000 -0.00037 -0.00037 2.07262 R25 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 A1 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A2 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A3 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A4 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A5 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A6 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A7 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A8 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A9 1.85622 0.00000 0.00000 -0.00012 -0.00012 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.91867 -0.00002 0.00000 -0.00006 -0.00006 1.91862 A12 1.89965 0.00004 0.00000 0.00029 0.00029 1.89995 A13 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A14 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A15 1.85619 0.00000 0.00000 -0.00008 -0.00008 1.85611 A16 1.93286 0.00000 0.00000 -0.00013 -0.00013 1.93273 A17 1.91866 -0.00002 0.00000 -0.00004 -0.00004 1.91862 A18 1.89969 0.00004 0.00000 0.00025 0.00025 1.89995 A19 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A20 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90251 A21 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A22 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A23 1.93618 0.00000 0.00000 0.00012 0.00012 1.93630 A24 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A25 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A26 1.90260 -0.00001 0.00000 -0.00009 -0.00009 1.90250 A27 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A28 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A29 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A30 1.86674 -0.00001 0.00000 -0.00028 -0.00028 1.86646 A31 1.91035 0.00001 0.00000 -0.00005 -0.00005 1.91030 A32 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A33 1.98784 0.00001 0.00000 0.00042 0.00042 1.98825 A34 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A35 1.86950 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A36 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A37 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A38 1.91029 0.00001 0.00000 0.00001 0.00001 1.91030 A39 1.98793 0.00001 0.00000 0.00033 0.00033 1.98825 A40 1.95308 0.00000 0.00000 -0.00005 -0.00005 1.95302 A41 1.83113 0.00002 0.00000 0.00001 0.00000 1.83113 A42 1.86948 -0.00002 0.00000 -0.00016 -0.00016 1.86932 A43 1.90427 -0.00002 0.00000 -0.00026 -0.00026 1.90401 A44 1.90427 -0.00002 0.00000 -0.00026 -0.00026 1.90401 A45 1.89051 0.00000 0.00000 -0.00024 -0.00024 1.89027 A46 1.90359 -0.00001 0.00000 -0.00018 -0.00018 1.90341 A47 1.92851 -0.00002 0.00000 -0.00013 -0.00013 1.92838 A48 1.90356 -0.00001 0.00000 -0.00014 -0.00014 1.90341 A49 1.92856 -0.00002 0.00000 -0.00018 -0.00018 1.92838 A50 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D3 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 3.13290 0.00000 0.00000 0.00015 0.00015 3.13305 D6 -1.00826 -0.00001 0.00000 -0.00001 -0.00001 -1.00827 D7 1.02905 0.00002 0.00000 0.00023 0.00023 1.02928 D8 -0.02379 0.00000 0.00000 0.00031 0.00031 -0.02348 D9 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D10 -2.12764 0.00002 0.00000 0.00039 0.00039 -2.12724 D11 -3.13293 0.00000 0.00000 -0.00011 -0.00011 -3.13304 D12 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D13 -1.02903 -0.00002 0.00000 -0.00024 -0.00024 -1.02928 D14 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D15 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11839 D16 2.12767 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D17 1.16423 0.00000 0.00000 0.00015 0.00015 1.16438 D18 -3.08731 -0.00001 0.00000 -0.00023 -0.00023 -3.08754 D19 -0.95635 0.00000 0.00000 -0.00001 -0.00001 -0.95636 D20 -0.99891 0.00001 0.00000 0.00021 0.00021 -0.99870 D21 1.03274 0.00000 0.00000 -0.00018 -0.00018 1.03256 D22 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D23 -3.11004 0.00001 0.00000 0.00016 0.00016 -3.10988 D24 -1.07839 -0.00001 0.00000 -0.00023 -0.00023 -1.07862 D25 1.05257 0.00001 0.00000 0.00000 0.00000 1.05257 D26 -1.17204 0.00001 0.00000 0.00037 0.00037 -1.17167 D27 0.97514 0.00000 0.00000 0.00020 0.00020 0.97534 D28 3.01922 0.00002 0.00000 0.00036 0.00036 3.01958 D29 0.96316 0.00000 0.00000 0.00030 0.00030 0.96346 D30 3.11035 0.00000 0.00000 0.00013 0.00013 3.11048 D31 -1.12876 0.00001 0.00000 0.00029 0.00029 -1.12847 D32 3.08297 0.00001 0.00000 0.00031 0.00031 3.08327 D33 -1.05304 0.00001 0.00000 0.00014 0.00014 -1.05290 D34 0.99105 0.00002 0.00000 0.00030 0.00030 0.99134 D35 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D36 3.08731 0.00001 0.00000 0.00023 0.00023 3.08754 D37 -1.16424 0.00000 0.00000 -0.00014 -0.00014 -1.16438 D38 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D39 -1.03273 0.00000 0.00000 0.00017 0.00017 -1.03256 D40 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D41 -1.05256 -0.00001 0.00000 -0.00001 -0.00001 -1.05257 D42 1.07841 0.00001 0.00000 0.00020 0.00020 1.07862 D43 3.11004 -0.00001 0.00000 -0.00017 -0.00017 3.10988 D44 -0.97526 0.00000 0.00000 -0.00008 -0.00008 -0.97534 D45 1.17190 -0.00001 0.00000 -0.00023 -0.00023 1.17167 D46 -3.01938 -0.00002 0.00000 -0.00020 -0.00020 -3.01958 D47 -3.11043 0.00000 0.00000 -0.00005 -0.00005 -3.11048 D48 -0.96327 0.00000 0.00000 -0.00019 -0.00019 -0.96346 D49 1.12863 -0.00001 0.00000 -0.00017 -0.00017 1.12847 D50 1.05292 -0.00001 0.00000 -0.00002 -0.00002 1.05289 D51 -3.08311 -0.00001 0.00000 -0.00017 -0.00017 -3.08327 D52 -0.99120 -0.00002 0.00000 -0.00014 -0.00014 -0.99134 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -2.10577 0.00000 0.00000 -0.00003 -0.00003 -2.10580 D55 2.09988 0.00001 0.00000 0.00011 0.00011 2.09998 D56 -2.09985 -0.00001 0.00000 -0.00013 -0.00013 -2.09998 D57 2.07756 -0.00001 0.00000 -0.00015 -0.00015 2.07741 D58 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D59 2.10576 0.00000 0.00000 0.00004 0.00004 2.10580 D60 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D61 -2.07756 0.00001 0.00000 0.00015 0.00015 -2.07740 D62 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D63 -2.12152 0.00000 0.00000 0.00003 0.00003 -2.12149 D64 2.14048 0.00001 0.00000 0.00024 0.00024 2.14072 D65 2.12176 0.00000 0.00000 -0.00026 -0.00026 2.12149 D66 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D67 -2.02103 0.00001 0.00000 0.00006 0.00006 -2.02097 D68 -2.14022 -0.00001 0.00000 -0.00050 -0.00050 -2.14072 D69 2.02136 -0.00001 0.00000 -0.00039 -0.00039 2.02097 D70 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D71 -1.89045 0.00001 0.00000 0.00127 0.00127 -1.88918 D72 2.27792 0.00000 0.00000 0.00119 0.00119 2.27911 D73 0.19968 0.00000 0.00000 0.00133 0.00133 0.20101 D74 1.89018 -0.00001 0.00000 -0.00100 -0.00100 1.88918 D75 -0.19998 0.00000 0.00000 -0.00103 -0.00103 -0.20101 D76 -2.27822 0.00000 0.00000 -0.00090 -0.00090 -2.27911 D77 -0.33368 0.00001 0.00000 -0.00202 -0.00202 -0.33570 D78 -2.40343 0.00002 0.00000 -0.00161 -0.00161 -2.40504 D79 1.78111 -0.00004 0.00000 -0.00248 -0.00248 1.77862 D80 0.33381 -0.00001 0.00000 0.00190 0.00190 0.33570 D81 2.40358 -0.00002 0.00000 0.00146 0.00146 2.40504 D82 -1.78095 0.00003 0.00000 0.00232 0.00232 -1.77862 Item Value Threshold Converged? 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.00005954,0.00000187,-0.00011610|||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 45 minutes 45.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 18:46:17 2018.