Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040971/Gau-37155.inp" -scrdir="/home/scan-user-1/run/10040971/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 37156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.490122.cx1/rwf ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02127 -0.67089 -0.65926 H -2.80172 -1.30806 -1.04318 C -2.02126 0.67118 -0.65903 H -2.80166 1.30856 -1.04269 C -0.79301 1.3024 -0.02931 H -0.81844 2.4092 -0.04012 C -0.79307 -1.30241 -0.02978 H -0.81852 -2.40919 -0.04099 C 0.41763 0.7789 -0.8505 H 0.45564 1.23111 -1.85998 C 0.41767 -0.77865 -0.85074 H 0.45588 -1.23065 -1.86028 C -0.69363 -0.77237 1.42416 H -1.54009 -1.1599 2.01678 H 0.22514 -1.16717 1.89388 C -0.69376 0.77182 1.42444 H -1.54042 1.15895 2.01702 H 0.22481 1.16667 1.89452 O 1.67543 -1.15758 -0.25144 O 1.67547 1.15763 -0.2514 C 2.29463 0.00002 0.33653 H 2.11905 -0.00004 1.42159 H 3.3496 0.00009 0.02712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0782 estimate D2E/DX2 ! ! R2 R(1,3) 1.3421 estimate D2E/DX2 ! ! R3 R(1,7) 1.5177 estimate D2E/DX2 ! ! R4 R(3,4) 1.0782 estimate D2E/DX2 ! ! R5 R(3,5) 1.5178 estimate D2E/DX2 ! ! R6 R(5,6) 1.1071 estimate D2E/DX2 ! ! R7 R(5,9) 1.5537 estimate D2E/DX2 ! ! R8 R(5,16) 1.5507 estimate D2E/DX2 ! ! R9 R(7,8) 1.1071 estimate D2E/DX2 ! ! R10 R(7,11) 1.5538 estimate D2E/DX2 ! ! R11 R(7,13) 1.5507 estimate D2E/DX2 ! ! R12 R(9,10) 1.1068 estimate D2E/DX2 ! ! R13 R(9,11) 1.5575 estimate D2E/DX2 ! ! R14 R(9,20) 1.4438 estimate D2E/DX2 ! ! R15 R(11,12) 1.1068 estimate D2E/DX2 ! ! R16 R(11,19) 1.4439 estimate D2E/DX2 ! ! R17 R(13,14) 1.1036 estimate D2E/DX2 ! ! R18 R(13,15) 1.1048 estimate D2E/DX2 ! ! R19 R(13,16) 1.5442 estimate D2E/DX2 ! ! R20 R(16,17) 1.1036 estimate D2E/DX2 ! ! R21 R(16,18) 1.1048 estimate D2E/DX2 ! ! R22 R(19,21) 1.4385 estimate D2E/DX2 ! ! R23 R(20,21) 1.4384 estimate D2E/DX2 ! ! R24 R(21,22) 1.0992 estimate D2E/DX2 ! ! R25 R(21,23) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.2307 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.1794 estimate D2E/DX2 ! ! A3 A(3,1,7) 114.5832 estimate D2E/DX2 ! ! A4 A(1,3,4) 126.2346 estimate D2E/DX2 ! ! A5 A(1,3,5) 114.5802 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.1785 estimate D2E/DX2 ! ! A7 A(3,5,6) 113.1487 estimate D2E/DX2 ! ! A8 A(3,5,9) 105.7322 estimate D2E/DX2 ! ! A9 A(3,5,16) 107.3649 estimate D2E/DX2 ! ! A10 A(6,5,9) 110.4608 estimate D2E/DX2 ! ! A11 A(6,5,16) 110.6502 estimate D2E/DX2 ! ! A12 A(9,5,16) 109.2889 estimate D2E/DX2 ! ! A13 A(1,7,8) 113.151 estimate D2E/DX2 ! ! A14 A(1,7,11) 105.7342 estimate D2E/DX2 ! ! A15 A(1,7,13) 107.3693 estimate D2E/DX2 ! ! A16 A(8,7,11) 110.4599 estimate D2E/DX2 ! ! A17 A(8,7,13) 110.6501 estimate D2E/DX2 ! ! A18 A(11,7,13) 109.2811 estimate D2E/DX2 ! ! A19 A(5,9,10) 111.787 estimate D2E/DX2 ! ! A20 A(5,9,11) 109.6963 estimate D2E/DX2 ! ! A21 A(5,9,20) 111.7854 estimate D2E/DX2 ! ! A22 A(10,9,11) 114.1068 estimate D2E/DX2 ! ! A23 A(10,9,20) 103.9673 estimate D2E/DX2 ! ! A24 A(11,9,20) 105.2104 estimate D2E/DX2 ! ! A25 A(7,11,9) 109.6938 estimate D2E/DX2 ! ! A26 A(7,11,12) 111.7891 estimate D2E/DX2 ! ! A27 A(7,11,19) 111.7787 estimate D2E/DX2 ! ! A28 A(9,11,12) 114.1126 estimate D2E/DX2 ! ! A29 A(9,11,19) 105.2127 estimate D2E/DX2 ! ! A30 A(12,11,19) 103.966 estimate D2E/DX2 ! ! A31 A(7,13,14) 109.5282 estimate D2E/DX2 ! ! A32 A(7,13,15) 109.2565 estimate D2E/DX2 ! ! A33 A(7,13,16) 109.9965 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5029 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.5482 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.9367 estimate D2E/DX2 ! ! A37 A(5,16,13) 109.9976 estimate D2E/DX2 ! ! A38 A(5,16,17) 109.5279 estimate D2E/DX2 ! ! A39 A(5,16,18) 109.2566 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.5462 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.9398 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.501 estimate D2E/DX2 ! ! A43 A(11,19,21) 109.4775 estimate D2E/DX2 ! ! A44 A(9,20,21) 109.481 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1749 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5542 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3422 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.5586 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3354 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5368 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.002 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.047 estimate D2E/DX2 ! ! D3 D(7,1,3,4) -179.0456 estimate D2E/DX2 ! ! D4 D(7,1,3,5) -0.0006 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 0.7789 estimate D2E/DX2 ! ! D6 D(2,1,7,11) 121.8051 estimate D2E/DX2 ! ! D7 D(2,1,7,13) -121.6069 estimate D2E/DX2 ! ! D8 D(3,1,7,8) 179.899 estimate D2E/DX2 ! ! D9 D(3,1,7,11) -59.0748 estimate D2E/DX2 ! ! D10 D(3,1,7,13) 57.5132 estimate D2E/DX2 ! ! D11 D(1,3,5,6) -179.8974 estimate D2E/DX2 ! ! D12 D(1,3,5,9) 59.0778 estimate D2E/DX2 ! ! D13 D(1,3,5,16) -57.516 estimate D2E/DX2 ! ! D14 D(4,3,5,6) -0.7797 estimate D2E/DX2 ! ! D15 D(4,3,5,9) -121.8044 estimate D2E/DX2 ! ! D16 D(4,3,5,16) 121.6017 estimate D2E/DX2 ! ! D17 D(3,5,9,10) 71.6525 estimate D2E/DX2 ! ! D18 D(3,5,9,11) -55.9572 estimate D2E/DX2 ! ! D19 D(3,5,9,20) -172.264 estimate D2E/DX2 ! ! D20 D(6,5,9,10) -51.1008 estimate D2E/DX2 ! ! D21 D(6,5,9,11) -178.7104 estimate D2E/DX2 ! ! D22 D(6,5,9,20) 64.9828 estimate D2E/DX2 ! ! D23 D(16,5,9,10) -173.064 estimate D2E/DX2 ! ! D24 D(16,5,9,11) 59.3264 estimate D2E/DX2 ! ! D25 D(16,5,9,20) -56.9804 estimate D2E/DX2 ! ! D26 D(3,5,16,13) 54.7241 estimate D2E/DX2 ! ! D27 D(3,5,16,17) -66.9675 estimate D2E/DX2 ! ! D28 D(3,5,16,18) 176.7289 estimate D2E/DX2 ! ! D29 D(6,5,16,13) 178.6433 estimate D2E/DX2 ! ! D30 D(6,5,16,17) 56.9518 estimate D2E/DX2 ! ! D31 D(6,5,16,18) -59.3518 estimate D2E/DX2 ! ! D32 D(9,5,16,13) -59.5075 estimate D2E/DX2 ! ! D33 D(9,5,16,17) 178.8009 estimate D2E/DX2 ! ! D34 D(9,5,16,18) 62.4973 estimate D2E/DX2 ! ! D35 D(1,7,11,9) 55.9483 estimate D2E/DX2 ! ! D36 D(1,7,11,12) -71.6687 estimate D2E/DX2 ! ! D37 D(1,7,11,19) 172.2524 estimate D2E/DX2 ! ! D38 D(8,7,11,9) 178.705 estimate D2E/DX2 ! ! D39 D(8,7,11,12) 51.088 estimate D2E/DX2 ! ! D40 D(8,7,11,19) -64.991 estimate D2E/DX2 ! ! D41 D(13,7,11,9) -59.3377 estimate D2E/DX2 ! ! D42 D(13,7,11,12) 173.0453 estimate D2E/DX2 ! ! D43 D(13,7,11,19) 56.9663 estimate D2E/DX2 ! ! D44 D(1,7,13,14) 66.9869 estimate D2E/DX2 ! ! D45 D(1,7,13,15) -176.707 estimate D2E/DX2 ! ! D46 D(1,7,13,16) -54.7067 estimate D2E/DX2 ! ! D47 D(8,7,13,14) -56.9381 estimate D2E/DX2 ! ! D48 D(8,7,13,15) 59.368 estimate D2E/DX2 ! ! D49 D(8,7,13,16) -178.6317 estimate D2E/DX2 ! ! D50 D(11,7,13,14) -178.7808 estimate D2E/DX2 ! ! D51 D(11,7,13,15) -62.4747 estimate D2E/DX2 ! ! D52 D(11,7,13,16) 59.5257 estimate D2E/DX2 ! ! D53 D(5,9,11,7) 0.0052 estimate D2E/DX2 ! ! D54 D(5,9,11,12) 126.3146 estimate D2E/DX2 ! ! D55 D(5,9,11,19) -120.3738 estimate D2E/DX2 ! ! D56 D(10,9,11,7) -126.299 estimate D2E/DX2 ! ! D57 D(10,9,11,12) 0.0104 estimate D2E/DX2 ! ! D58 D(10,9,11,19) 113.3221 estimate D2E/DX2 ! ! D59 D(20,9,11,7) 120.392 estimate D2E/DX2 ! ! D60 D(20,9,11,12) -113.2986 estimate D2E/DX2 ! ! D61 D(20,9,11,19) 0.0131 estimate D2E/DX2 ! ! D62 D(5,9,20,21) 107.7411 estimate D2E/DX2 ! ! D63 D(10,9,20,21) -131.5091 estimate D2E/DX2 ! ! D64 D(11,9,20,21) -11.2583 estimate D2E/DX2 ! ! D65 D(7,11,19,21) -107.758 estimate D2E/DX2 ! ! D66 D(9,11,19,21) 11.2362 estimate D2E/DX2 ! ! D67 D(12,11,19,21) 131.494 estimate D2E/DX2 ! ! D68 D(7,13,16,5) -0.0112 estimate D2E/DX2 ! ! D69 D(7,13,16,17) 121.0717 estimate D2E/DX2 ! ! D70 D(7,13,16,18) -121.011 estimate D2E/DX2 ! ! D71 D(14,13,16,5) -121.095 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.0122 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.9052 estimate D2E/DX2 ! ! D74 D(15,13,16,5) 120.9859 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.9313 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.014 estimate D2E/DX2 ! ! D77 D(11,19,21,20) -18.4807 estimate D2E/DX2 ! ! D78 D(11,19,21,22) 100.3105 estimate D2E/DX2 ! ! D79 D(11,19,21,23) -133.5199 estimate D2E/DX2 ! ! D80 D(9,20,21,19) 18.4906 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -100.2978 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 133.5344 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021272 -0.670887 -0.659259 2 1 0 -2.801718 -1.308062 -1.043177 3 6 0 -2.021257 0.671181 -0.659034 4 1 0 -2.801658 1.308556 -1.042689 5 6 0 -0.793009 1.302398 -0.029311 6 1 0 -0.818441 2.409195 -0.040121 7 6 0 -0.793069 -1.302410 -0.029780 8 1 0 -0.818524 -2.409189 -0.040992 9 6 0 0.417629 0.778896 -0.850501 10 1 0 0.455640 1.231106 -1.859980 11 6 0 0.417668 -0.778648 -0.850737 12 1 0 0.455883 -1.230645 -1.860281 13 6 0 -0.693630 -0.772371 1.424163 14 1 0 -1.540087 -1.159898 2.016776 15 1 0 0.225138 -1.167171 1.893877 16 6 0 -0.693763 0.771823 1.424443 17 1 0 -1.540417 1.158949 2.017020 18 1 0 0.224806 1.166666 1.894516 19 8 0 1.675433 -1.157579 -0.251441 20 8 0 1.675465 1.157635 -0.251400 21 6 0 2.294628 0.000019 0.336527 22 1 0 2.119055 -0.000044 1.421594 23 1 0 3.349595 0.000090 0.027123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078184 0.000000 3 C 1.342068 2.161964 0.000000 4 H 2.161993 2.616618 1.078176 0.000000 5 C 2.408177 3.446351 1.517755 2.249810 0.000000 6 H 3.364081 4.330994 2.202388 2.479859 1.107142 7 C 1.517744 2.249817 2.408208 3.446383 2.604808 8 H 2.202397 2.479902 3.364108 4.331033 3.711693 9 C 2.843709 3.841447 2.448760 3.268223 1.553722 10 H 3.345804 4.210098 2.809058 3.359160 2.217105 11 C 2.448817 3.268296 2.843784 3.841527 2.543862 12 H 2.809285 3.359407 3.346066 4.210412 3.365782 13 C 2.472565 3.289189 2.861144 3.854789 2.535178 14 H 2.762577 3.313152 3.277855 4.128578 3.287476 15 H 3.436737 4.219952 3.865641 4.890208 3.291511 16 C 2.861032 3.854678 2.472498 3.289079 1.550729 17 H 3.277498 4.128175 2.762316 3.312843 2.183270 18 H 3.865648 4.890211 3.436702 4.219809 2.180707 19 O 3.750842 4.549107 4.144395 5.172257 3.491996 20 O 4.144358 5.172208 3.750807 4.549016 2.482669 21 C 4.479810 5.439430 4.479784 5.439360 3.370984 22 H 4.682124 5.656855 4.682066 5.656725 3.504511 23 H 5.455964 6.379299 5.455935 6.379224 4.342851 6 7 8 9 10 6 H 0.000000 7 C 3.711706 0.000000 8 H 4.818384 1.107128 0.000000 9 C 2.200559 2.543857 3.513868 0.000000 10 H 2.514570 3.365651 4.264265 1.106791 0.000000 11 C 3.513888 1.553764 2.200573 1.557544 2.249250 12 H 4.264425 2.217153 2.514536 2.249305 2.461751 13 C 3.504578 1.550735 2.200330 2.969078 4.015014 14 H 4.182107 2.183286 2.513124 3.976538 4.972833 15 H 4.197594 2.180709 2.524987 3.369843 4.460528 16 C 2.200336 2.535166 3.504555 2.531919 3.509915 17 H 2.513204 3.287280 4.181884 3.493002 4.361259 18 H 2.524889 3.291705 4.197793 2.778968 3.762137 19 O 4.357286 2.482662 2.798328 2.385556 3.127476 20 O 2.798322 3.492076 4.357349 1.443786 2.020124 21 C 3.954389 3.371109 3.954557 2.353468 3.118027 22 H 4.070617 3.504727 4.070935 2.943470 3.879614 23 H 4.814648 4.342972 4.814819 3.158035 3.667633 11 12 13 14 15 11 C 0.000000 12 H 1.106770 0.000000 13 C 2.531836 3.509839 0.000000 14 H 3.492962 4.361247 1.103565 0.000000 15 H 2.778655 3.761778 1.104823 1.769513 0.000000 16 C 2.969122 4.015093 1.544194 2.190586 2.196462 17 H 3.976482 4.972810 2.190553 2.318847 2.922872 18 H 3.370142 4.460829 2.196502 2.922789 2.333837 19 O 1.443855 2.020150 2.927199 3.935020 2.589563 20 O 2.385466 3.127261 3.484974 4.566766 3.479998 21 C 2.353486 3.117929 3.272495 4.344385 2.840856 22 H 2.943540 3.879591 2.916795 3.884433 2.274238 23 H 3.158048 3.667502 4.346963 5.404931 3.822238 16 17 18 19 20 16 C 0.000000 17 H 1.103557 0.000000 18 H 1.104825 1.769486 0.000000 19 O 3.484863 4.566608 3.480167 0.000000 20 O 2.927549 3.935432 2.590260 2.315214 0.000000 21 C 3.272571 4.344508 2.841225 1.438451 1.438435 22 H 2.916802 3.884525 2.274433 2.082243 2.082283 23 H 4.347047 5.405077 3.822612 2.054413 2.054312 21 22 23 21 C 0.000000 22 H 1.099180 0.000000 23 H 1.099403 1.859779 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 2.021272 0.670887 -0.659259 2 1 0 2.801718 1.308061 -1.043177 3 6 0 2.021257 -0.671181 -0.659034 4 1 0 2.801658 -1.308557 -1.042689 5 6 0 0.793009 -1.302398 -0.029311 6 1 0 0.818441 -2.409195 -0.040121 7 6 0 0.793069 1.302410 -0.029780 8 1 0 0.818525 2.409189 -0.040992 9 6 0 -0.417629 -0.778896 -0.850501 10 1 0 -0.455640 -1.231106 -1.859980 11 6 0 -0.417668 0.778648 -0.850737 12 1 0 -0.455883 1.230645 -1.860281 13 6 0 0.693630 0.772371 1.424163 14 1 0 1.540087 1.159898 2.016776 15 1 0 -0.225138 1.167171 1.893877 16 6 0 0.693763 -0.771823 1.424443 17 1 0 1.540417 -1.158949 2.017020 18 1 0 -0.224806 -1.166666 1.894516 19 8 0 -1.675433 1.157579 -0.251441 20 8 0 -1.675465 -1.157635 -0.251400 21 6 0 -2.294628 -0.000018 0.336527 22 1 0 -2.119055 0.000045 1.421594 23 1 0 -3.349595 -0.000089 0.027123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948927 1.1848287 1.0821441 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 675.1345945207 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580183764 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14762 -19.14761 -10.27740 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19397 -10.19394 -10.18547 -10.18464 -10.18386 Alpha occ. eigenvalues -- -10.18367 -1.06643 -0.98004 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74813 -0.74032 -0.63807 -0.61421 -0.59071 Alpha occ. eigenvalues -- -0.58677 -0.52512 -0.50802 -0.49504 -0.47926 Alpha occ. eigenvalues -- -0.44840 -0.43075 -0.42884 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35264 -0.32931 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26083 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01185 0.07741 0.09617 0.10963 0.12300 Alpha virt. eigenvalues -- 0.13059 0.13838 0.14128 0.15496 0.17105 Alpha virt. eigenvalues -- 0.17111 0.17180 0.19830 0.20076 0.21004 Alpha virt. eigenvalues -- 0.21296 0.22472 0.22574 0.24147 0.24398 Alpha virt. eigenvalues -- 0.25302 0.27976 0.31422 0.34448 0.39523 Alpha virt. eigenvalues -- 0.42256 0.48623 0.49996 0.51480 0.53133 Alpha virt. eigenvalues -- 0.54811 0.55662 0.56265 0.59282 0.59884 Alpha virt. eigenvalues -- 0.60433 0.62277 0.63954 0.64069 0.66156 Alpha virt. eigenvalues -- 0.67635 0.67880 0.71029 0.71287 0.76820 Alpha virt. eigenvalues -- 0.79120 0.80528 0.80981 0.82927 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84419 0.85291 0.85982 0.86570 Alpha virt. eigenvalues -- 0.87998 0.89805 0.91347 0.91366 0.93356 Alpha virt. eigenvalues -- 0.93759 0.94215 0.96163 1.03111 1.03662 Alpha virt. eigenvalues -- 1.07406 1.10336 1.11337 1.16165 1.17367 Alpha virt. eigenvalues -- 1.20404 1.22197 1.25957 1.30555 1.33192 Alpha virt. eigenvalues -- 1.37717 1.39368 1.48997 1.49423 1.53744 Alpha virt. eigenvalues -- 1.58190 1.58973 1.63593 1.64049 1.67751 Alpha virt. eigenvalues -- 1.69806 1.71821 1.73132 1.76149 1.77609 Alpha virt. eigenvalues -- 1.79271 1.82326 1.82686 1.86578 1.89710 Alpha virt. eigenvalues -- 1.92389 1.93216 1.96660 1.99092 2.00904 Alpha virt. eigenvalues -- 2.02538 2.04852 2.05057 2.07260 2.10152 Alpha virt. eigenvalues -- 2.11848 2.12474 2.18816 2.19892 2.20268 Alpha virt. eigenvalues -- 2.23601 2.25157 2.30635 2.35103 2.37162 Alpha virt. eigenvalues -- 2.38499 2.40624 2.42823 2.43780 2.44722 Alpha virt. eigenvalues -- 2.47304 2.53453 2.57483 2.60873 2.66170 Alpha virt. eigenvalues -- 2.66687 2.69713 2.69735 2.73107 2.77431 Alpha virt. eigenvalues -- 2.78668 2.82343 2.87192 2.89513 2.91335 Alpha virt. eigenvalues -- 2.99828 3.15190 3.99745 4.17097 4.18462 Alpha virt. eigenvalues -- 4.26441 4.28142 4.41680 4.42832 4.55712 Alpha virt. eigenvalues -- 4.56496 4.70941 5.02837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983987 0.367387 0.652708 -0.047084 -0.049411 0.006465 2 H 0.367387 0.592847 -0.047088 -0.006086 0.005331 -0.000115 3 C 0.652708 -0.047088 4.984017 0.367388 0.342994 -0.033895 4 H -0.047084 -0.006086 0.367388 0.592840 -0.044063 -0.006159 5 C -0.049411 0.005331 0.342994 -0.044063 5.068214 0.369553 6 H 0.006465 -0.000115 -0.033895 -0.006159 0.369553 0.608515 7 C 0.343021 -0.044063 -0.049406 0.005330 0.008569 -0.000038 8 H -0.033896 -0.006159 0.006464 -0.000115 -0.000038 0.000001 9 C -0.016833 -0.000006 -0.036269 0.002529 0.344424 -0.035568 10 H 0.001162 0.000006 0.001914 0.000257 -0.057195 -0.004829 11 C -0.036272 0.002529 -0.016828 -0.000006 -0.046625 0.005106 12 H 0.001914 0.000256 0.001162 0.000006 0.003153 -0.000130 13 C -0.027285 0.003723 -0.034146 -0.000178 -0.039859 0.005116 14 H -0.004723 0.000541 0.002034 -0.000009 0.001719 -0.000147 15 H 0.005231 -0.000204 0.000925 0.000021 0.001511 -0.000133 16 C -0.034146 -0.000178 -0.027289 0.003723 0.345120 -0.040297 17 H 0.002035 -0.000009 -0.004727 0.000542 -0.030130 -0.002430 18 H 0.000925 0.000021 0.005232 -0.000204 -0.033157 -0.001192 19 O 0.002647 -0.000059 0.000858 0.000003 -0.001104 -0.000068 20 O 0.000858 0.000003 0.002647 -0.000059 -0.046713 0.000921 21 C -0.000137 0.000001 -0.000137 0.000001 0.000732 -0.000360 22 H -0.000114 0.000001 -0.000114 0.000001 0.002595 0.000075 23 H 0.000015 0.000000 0.000015 0.000000 -0.000398 -0.000002 7 8 9 10 11 12 1 C 0.343021 -0.033896 -0.016833 0.001162 -0.036272 0.001914 2 H -0.044063 -0.006159 -0.000006 0.000006 0.002529 0.000256 3 C -0.049406 0.006464 -0.036269 0.001914 -0.016828 0.001162 4 H 0.005330 -0.000115 0.002529 0.000257 -0.000006 0.000006 5 C 0.008569 -0.000038 0.344424 -0.057195 -0.046625 0.003153 6 H -0.000038 0.000001 -0.035568 -0.004829 0.005106 -0.000130 7 C 5.068168 0.369554 -0.046623 0.003152 0.344420 -0.057183 8 H 0.369554 0.608511 0.005106 -0.000130 -0.035566 -0.004830 9 C -0.046623 0.005106 4.901011 0.374899 0.326156 -0.034077 10 H 0.003152 -0.000130 0.374899 0.607850 -0.034079 -0.005358 11 C 0.344420 -0.035566 0.326156 -0.034079 4.901102 0.374894 12 H -0.057183 -0.004830 -0.034077 -0.005358 0.374894 0.607832 13 C 0.345121 -0.040297 -0.024028 0.000035 -0.025019 0.005564 14 H -0.030131 -0.002432 0.000180 0.000008 0.004390 -0.000132 15 H -0.033157 -0.001190 0.002704 -0.000033 -0.010018 0.000240 16 C -0.039864 0.005117 -0.025012 0.005564 -0.024027 0.000035 17 H 0.001717 -0.000147 0.004390 -0.000132 0.000180 0.000008 18 H 0.001513 -0.000133 -0.010009 0.000240 0.002702 -0.000033 19 O -0.046714 0.000921 -0.031254 0.002536 0.219274 -0.044318 20 O -0.001101 -0.000068 0.219291 -0.044321 -0.031266 0.002536 21 C 0.000736 -0.000360 -0.053689 0.005783 -0.053689 0.005781 22 H 0.002594 0.000075 0.002390 -0.000562 0.002395 -0.000562 23 H -0.000398 -0.000002 0.002742 0.000197 0.002740 0.000197 13 14 15 16 17 18 1 C -0.027285 -0.004723 0.005231 -0.034146 0.002035 0.000925 2 H 0.003723 0.000541 -0.000204 -0.000178 -0.000009 0.000021 3 C -0.034146 0.002034 0.000925 -0.027289 -0.004727 0.005232 4 H -0.000178 -0.000009 0.000021 0.003723 0.000542 -0.000204 5 C -0.039859 0.001719 0.001511 0.345120 -0.030130 -0.033157 6 H 0.005116 -0.000147 -0.000133 -0.040297 -0.002430 -0.001192 7 C 0.345121 -0.030131 -0.033157 -0.039864 0.001717 0.001513 8 H -0.040297 -0.002432 -0.001190 0.005117 -0.000147 -0.000133 9 C -0.024028 0.000180 0.002704 -0.025012 0.004390 -0.010009 10 H 0.000035 0.000008 -0.000033 0.005564 -0.000132 0.000240 11 C -0.025019 0.004390 -0.010018 -0.024027 0.000180 0.002702 12 H 0.005564 -0.000132 0.000240 0.000035 0.000008 -0.000033 13 C 5.092610 0.368138 0.360273 0.356042 -0.031211 -0.034260 14 H 0.368138 0.593564 -0.035511 -0.031209 -0.011327 0.004332 15 H 0.360273 -0.035511 0.592699 -0.034264 0.004334 -0.010886 16 C 0.356042 -0.031209 -0.034264 5.092592 0.368141 0.360274 17 H -0.031211 -0.011327 0.004334 0.368141 0.593562 -0.035516 18 H -0.034260 0.004332 -0.010886 0.360274 -0.035516 0.592727 19 O -0.002141 0.000184 0.010291 0.000940 -0.000019 -0.000406 20 O 0.000939 -0.000018 -0.000406 -0.002129 0.000184 0.010275 21 C 0.000531 0.000028 -0.000874 0.000534 0.000028 -0.000873 22 H -0.001000 0.000003 0.000131 -0.001001 0.000003 0.000133 23 H 0.000144 -0.000002 0.000142 0.000144 -0.000002 0.000142 19 20 21 22 23 1 C 0.002647 0.000858 -0.000137 -0.000114 0.000015 2 H -0.000059 0.000003 0.000001 0.000001 0.000000 3 C 0.000858 0.002647 -0.000137 -0.000114 0.000015 4 H 0.000003 -0.000059 0.000001 0.000001 0.000000 5 C -0.001104 -0.046713 0.000732 0.002595 -0.000398 6 H -0.000068 0.000921 -0.000360 0.000075 -0.000002 7 C -0.046714 -0.001101 0.000736 0.002594 -0.000398 8 H 0.000921 -0.000068 -0.000360 0.000075 -0.000002 9 C -0.031254 0.219291 -0.053689 0.002390 0.002742 10 H 0.002536 -0.044321 0.005783 -0.000562 0.000197 11 C 0.219274 -0.031266 -0.053689 0.002395 0.002740 12 H -0.044318 0.002536 0.005781 -0.000562 0.000197 13 C -0.002141 0.000939 0.000531 -0.001000 0.000144 14 H 0.000184 -0.000018 0.000028 0.000003 -0.000002 15 H 0.010291 -0.000406 -0.000874 0.000131 0.000142 16 C 0.000940 -0.002129 0.000534 -0.001001 0.000144 17 H -0.000019 0.000184 0.000028 0.000003 -0.000002 18 H -0.000406 0.010275 -0.000873 0.000133 0.000142 19 O 8.286379 -0.046087 0.254772 -0.052601 -0.034360 20 O -0.046087 8.286348 0.254786 -0.052588 -0.034368 21 C 0.254772 0.254786 4.660880 0.347639 0.371813 22 H -0.052601 -0.052588 0.347639 0.684318 -0.062517 23 H -0.034360 -0.034368 0.371813 -0.062517 0.604615 Mulliken charges: 1 1 C -0.118453 2 H 0.131323 3 C -0.118460 4 H 0.131326 5 C -0.145220 6 H 0.129614 7 C -0.145215 8 H 0.129615 9 C 0.127546 10 H 0.143038 11 C 0.127507 12 H 0.143045 13 C -0.278813 14 H 0.140519 15 H 0.148175 16 C -0.278810 17 H 0.140526 18 H 0.148154 19 O -0.519677 20 O -0.519663 21 C 0.206074 22 H 0.128706 23 H 0.149143 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012869 3 C 0.012866 5 C -0.015606 7 C -0.015600 9 C 0.270584 11 C 0.270553 13 C 0.009881 16 C 0.009870 19 O -0.519677 20 O -0.519663 21 C 0.483923 Electronic spatial extent (au): = 1324.6874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3639 Y= -0.0002 Z= 0.1186 Tot= 1.3691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5446 YY= -66.7310 ZZ= -63.3259 XY= -0.0002 XZ= -2.0294 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3225 YY= -1.8638 ZZ= 1.5413 XY= -0.0002 XZ= -2.0294 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2850 YYY= -0.0014 ZZZ= -2.6982 XYY= 9.5749 XXY= -0.0008 XXZ= 1.7871 XZZ= -6.5520 YZZ= 0.0009 YYZ= -2.7088 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8285 YYYY= -450.9042 ZZZZ= -383.5241 XXXY= -0.0021 XXXZ= -15.5639 YYYX= -0.0025 YYYZ= -0.0011 ZZZX= 8.5393 ZZZY= -0.0021 XXYY= -233.9781 XXZZ= -209.4122 YYZZ= -136.5653 XXYZ= -0.0003 YYXZ= -4.0889 ZZXY= 0.0022 N-N= 6.751345945207D+02 E-N=-2.515433687977D+03 KE= 4.958036329438D+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 0.004538482 0.001303787 0.002551284 2 1 -0.006952383 0.000396390 -0.003532014 3 6 0.004556456 -0.001309417 0.002561024 4 1 -0.006957696 -0.000396065 -0.003536594 5 6 -0.002717860 0.001825745 -0.004832753 6 1 0.000210309 -0.008650099 -0.001018189 7 6 -0.002686501 -0.001811943 -0.004835328 8 1 0.000206379 0.008643381 -0.001015585 9 6 0.012812212 0.007421887 0.002785404 10 1 -0.006815295 -0.006239178 0.006250344 11 6 0.012805977 -0.007446925 0.002822693 12 1 -0.006817929 0.006240220 0.006237546 13 6 0.003416510 -0.007543106 0.007590844 14 1 0.003960545 0.000785348 -0.004254580 15 1 -0.005287613 0.001229426 -0.002958717 16 6 0.003424426 0.007542994 0.007595464 17 1 0.003957206 -0.000776584 -0.004254072 18 1 -0.005281560 -0.001237262 -0.002958012 19 8 0.003115318 0.013002005 0.004419021 20 8 0.003132261 -0.012976424 0.004438663 21 6 -0.018792179 -0.000000627 -0.023548517 22 1 0.007510563 0.000003243 -0.000053147 23 1 -0.001337626 -0.000006798 0.009545221 ------------------------------------------------------------------- Cartesian Forces: Max 0.023548517 RMS 0.006542569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013017299 RMS 0.003033692 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01260 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07766 0.07851 0.07851 0.08373 Eigenvalues --- 0.08432 0.08737 0.09520 0.10109 0.10365 Eigenvalues --- 0.11510 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20782 0.23747 0.24150 Eigenvalues --- 0.25429 0.25785 0.27146 0.27710 0.27807 Eigenvalues --- 0.29934 0.32905 0.32906 0.32942 0.32944 Eigenvalues --- 0.33154 0.33154 0.33291 0.33292 0.33748 Eigenvalues --- 0.33773 0.36134 0.36215 0.36216 0.36274 Eigenvalues --- 0.39150 0.39370 0.50938 RFO step: Lambda=-7.81320549D-03 EMin= 3.62584887D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02378243 RMS(Int)= 0.00060632 Iteration 2 RMS(Cart)= 0.00054633 RMS(Int)= 0.00029711 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03747 0.00606 0.00000 0.01637 0.01637 2.05384 R2 2.53614 -0.00454 0.00000 -0.01025 -0.01035 2.52579 R3 2.86812 0.00118 0.00000 0.00194 0.00190 2.87002 R4 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R5 2.86814 0.00117 0.00000 0.00195 0.00190 2.87005 R6 2.09220 -0.00864 0.00000 -0.02566 -0.02566 2.06654 R7 2.93611 -0.00190 0.00000 -0.00693 -0.00681 2.92930 R8 2.93045 -0.00017 0.00000 0.00119 0.00111 2.93156 R9 2.09217 -0.00864 0.00000 -0.02563 -0.02563 2.06654 R10 2.93619 -0.00192 0.00000 -0.00696 -0.00685 2.92934 R11 2.93046 -0.00017 0.00000 0.00118 0.00110 2.93156 R12 2.09153 -0.00848 0.00000 -0.02516 -0.02516 2.06638 R13 2.94333 -0.00462 0.00000 -0.01541 -0.01523 2.92810 R14 2.72836 -0.00483 0.00000 -0.01181 -0.01186 2.71650 R15 2.09149 -0.00847 0.00000 -0.02512 -0.02512 2.06637 R16 2.72849 -0.00486 0.00000 -0.01189 -0.01193 2.71656 R17 2.08544 -0.00560 0.00000 -0.01643 -0.01643 2.06900 R18 2.08781 -0.00609 0.00000 -0.01796 -0.01796 2.06986 R19 2.91810 0.00358 0.00000 0.01752 0.01729 2.93539 R20 2.08542 -0.00559 0.00000 -0.01642 -0.01642 2.06900 R21 2.08782 -0.00609 0.00000 -0.01795 -0.01795 2.06987 R22 2.71828 -0.01302 0.00000 -0.03299 -0.03285 2.68542 R23 2.71825 -0.01302 0.00000 -0.03299 -0.03285 2.68540 R24 2.07715 -0.00125 0.00000 -0.00363 -0.00363 2.07352 R25 2.07757 -0.00397 0.00000 -0.01149 -0.01149 2.06608 A1 2.20314 -0.00492 0.00000 -0.02695 -0.02692 2.17622 A2 2.08007 0.00511 0.00000 0.03287 0.03290 2.11297 A3 1.99985 -0.00018 0.00000 -0.00585 -0.00591 1.99394 A4 2.20321 -0.00493 0.00000 -0.02699 -0.02697 2.17624 A5 1.99980 -0.00017 0.00000 -0.00582 -0.00588 1.99392 A6 2.08006 0.00511 0.00000 0.03289 0.03291 2.11297 A7 1.97482 -0.00102 0.00000 -0.01285 -0.01282 1.96199 A8 1.84538 0.00092 0.00000 0.01534 0.01536 1.86074 A9 1.87387 0.00149 0.00000 0.01246 0.01249 1.88636 A10 1.92791 -0.00022 0.00000 -0.01012 -0.01016 1.91775 A11 1.93121 -0.00011 0.00000 0.00332 0.00321 1.93442 A12 1.90745 -0.00101 0.00000 -0.00726 -0.00728 1.90017 A13 1.97486 -0.00102 0.00000 -0.01290 -0.01287 1.96199 A14 1.84541 0.00092 0.00000 0.01533 0.01535 1.86076 A15 1.87395 0.00148 0.00000 0.01243 0.01245 1.88640 A16 1.92789 -0.00021 0.00000 -0.01009 -0.01013 1.91776 A17 1.93121 -0.00011 0.00000 0.00333 0.00322 1.93443 A18 1.90731 -0.00101 0.00000 -0.00721 -0.00723 1.90008 A19 1.95105 -0.00290 0.00000 -0.03700 -0.03840 1.91265 A20 1.91456 0.00026 0.00000 -0.00346 -0.00360 1.91096 A21 1.95102 0.00334 0.00000 0.03588 0.03578 1.98681 A22 1.99154 -0.00098 0.00000 -0.03046 -0.03159 1.95995 A23 1.81457 0.00220 0.00000 0.04218 0.04285 1.85743 A24 1.83627 -0.00154 0.00000 -0.00037 -0.00054 1.83573 A25 1.91452 0.00026 0.00000 -0.00341 -0.00356 1.91096 A26 1.95109 -0.00290 0.00000 -0.03698 -0.03838 1.91270 A27 1.95091 0.00334 0.00000 0.03592 0.03582 1.98673 A28 1.99164 -0.00099 0.00000 -0.03052 -0.03165 1.95999 A29 1.83631 -0.00154 0.00000 -0.00042 -0.00059 1.83572 A30 1.81455 0.00220 0.00000 0.04220 0.04287 1.85742 A31 1.91163 -0.00082 0.00000 -0.01311 -0.01307 1.89855 A32 1.90689 0.00013 0.00000 -0.00070 -0.00063 1.90625 A33 1.91980 -0.00144 0.00000 -0.01042 -0.01043 1.90937 A34 1.85883 -0.00022 0.00000 0.00201 0.00188 1.86070 A35 1.92943 0.00112 0.00000 0.00984 0.00976 1.93919 A36 1.93621 0.00125 0.00000 0.01243 0.01234 1.94855 A37 1.91982 -0.00144 0.00000 -0.01043 -0.01045 1.90937 A38 1.91162 -0.00082 0.00000 -0.01316 -0.01313 1.89850 A39 1.90689 0.00013 0.00000 -0.00063 -0.00057 1.90632 A40 1.92939 0.00112 0.00000 0.00986 0.00978 1.93918 A41 1.93626 0.00125 0.00000 0.01239 0.01229 1.94856 A42 1.85879 -0.00022 0.00000 0.00203 0.00190 1.86069 A43 1.91074 -0.00022 0.00000 -0.00810 -0.00784 1.90291 A44 1.91080 -0.00023 0.00000 -0.00816 -0.00790 1.90290 A45 1.87055 0.00352 0.00000 0.01821 0.01795 1.88851 A46 1.91208 0.00107 0.00000 0.00962 0.00947 1.92155 A47 1.87348 0.00159 0.00000 0.02229 0.02159 1.89506 A48 1.91216 0.00107 0.00000 0.00958 0.00943 1.92159 A49 1.87336 0.00160 0.00000 0.02237 0.02167 1.89503 A50 2.01650 -0.00804 0.00000 -0.07558 -0.07551 1.94099 D1 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D2 3.12496 0.00084 0.00000 0.00565 0.00544 3.13039 D3 -3.12493 -0.00084 0.00000 -0.00566 -0.00545 -3.13038 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.01360 0.00044 0.00000 0.00809 0.00799 0.02159 D6 2.12590 0.00019 0.00000 -0.00169 -0.00191 2.12399 D7 -2.12244 0.00018 0.00000 0.00341 0.00351 -2.11893 D8 3.13983 0.00112 0.00000 0.01271 0.01260 -3.13076 D9 -1.03105 0.00087 0.00000 0.00293 0.00270 -1.02835 D10 1.00379 0.00086 0.00000 0.00803 0.00812 1.01191 D11 -3.13980 -0.00112 0.00000 -0.01274 -0.01262 3.13076 D12 1.03110 -0.00087 0.00000 -0.00295 -0.00272 1.02838 D13 -1.00384 -0.00086 0.00000 -0.00801 -0.00810 -1.01194 D14 -0.01361 -0.00044 0.00000 -0.00809 -0.00799 -0.02159 D15 -2.12589 -0.00019 0.00000 0.00170 0.00192 -2.12397 D16 2.12235 -0.00018 0.00000 -0.00336 -0.00346 2.11889 D17 1.25057 -0.00278 0.00000 -0.07045 -0.06995 1.18062 D18 -0.97664 0.00052 0.00000 0.00050 0.00036 -0.97628 D19 -3.00657 0.00025 0.00000 -0.01831 -0.01853 -3.02510 D20 -0.89188 -0.00200 0.00000 -0.05863 -0.05807 -0.94995 D21 -3.11908 0.00130 0.00000 0.01232 0.01224 -3.10685 D22 1.13416 0.00104 0.00000 -0.00649 -0.00665 1.12752 D23 -3.02054 -0.00106 0.00000 -0.05146 -0.05090 -3.07144 D24 1.03544 0.00224 0.00000 0.01949 0.01941 1.05485 D25 -0.99450 0.00198 0.00000 0.00068 0.00052 -0.99397 D26 0.95512 0.00014 0.00000 0.00555 0.00568 0.96080 D27 -1.16880 0.00021 0.00000 0.00849 0.00850 -1.16031 D28 3.08450 0.00086 0.00000 0.01385 0.01388 3.09838 D29 3.11791 -0.00020 0.00000 -0.00003 0.00012 3.11803 D30 0.99400 -0.00014 0.00000 0.00292 0.00293 0.99693 D31 -1.03588 0.00052 0.00000 0.00827 0.00832 -1.02756 D32 -1.03860 -0.00121 0.00000 -0.01533 -0.01525 -1.05385 D33 3.12067 -0.00115 0.00000 -0.01238 -0.01244 3.10823 D34 1.09078 -0.00049 0.00000 -0.00703 -0.00705 1.08374 D35 0.97648 -0.00051 0.00000 -0.00045 -0.00031 0.97617 D36 -1.25085 0.00279 0.00000 0.07053 0.07004 -1.18082 D37 3.00637 -0.00026 0.00000 0.01833 0.01855 3.02492 D38 3.11899 -0.00130 0.00000 -0.01232 -0.01224 3.10675 D39 0.89165 0.00200 0.00000 0.05867 0.05811 0.94977 D40 -1.13431 -0.00104 0.00000 0.00647 0.00662 -1.12768 D41 -1.03564 -0.00224 0.00000 -0.01942 -0.01934 -1.05498 D42 3.02021 0.00106 0.00000 0.05157 0.05101 3.07122 D43 0.99425 -0.00198 0.00000 -0.00064 -0.00048 0.99377 D44 1.16914 -0.00021 0.00000 -0.00864 -0.00865 1.16049 D45 -3.08412 -0.00087 0.00000 -0.01403 -0.01407 -3.09819 D46 -0.95481 -0.00015 0.00000 -0.00571 -0.00585 -0.96066 D47 -0.99376 0.00014 0.00000 -0.00299 -0.00301 -0.99677 D48 1.03617 -0.00052 0.00000 -0.00838 -0.00843 1.02774 D49 -3.11771 0.00020 0.00000 -0.00006 -0.00021 -3.11792 D50 -3.12031 0.00114 0.00000 0.01223 0.01228 -3.10803 D51 -1.09039 0.00048 0.00000 0.00684 0.00686 -1.08353 D52 1.03892 0.00120 0.00000 0.01516 0.01508 1.05400 D53 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D54 2.20460 -0.00443 0.00000 -0.07599 -0.07565 2.12895 D55 -2.10092 -0.00321 0.00000 -0.04054 -0.04037 -2.14129 D56 -2.20433 0.00444 0.00000 0.07595 0.07562 -2.12871 D57 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D58 1.97784 0.00123 0.00000 0.03544 0.03527 2.01311 D59 2.10124 0.00321 0.00000 0.04047 0.04031 2.14154 D60 -1.97743 -0.00123 0.00000 -0.03550 -0.03533 -2.01277 D61 0.00023 0.00000 0.00000 -0.00005 -0.00005 0.00018 D62 1.88044 0.00144 0.00000 0.01818 0.01825 1.89869 D63 -2.29527 0.00107 0.00000 0.01859 0.01942 -2.27584 D64 -0.19649 0.00029 0.00000 0.00345 0.00332 -0.19317 D65 -1.88073 -0.00144 0.00000 -0.01812 -0.01819 -1.89892 D66 0.19611 -0.00028 0.00000 -0.00336 -0.00323 0.19288 D67 2.29500 -0.00107 0.00000 -0.01858 -0.01941 2.27559 D68 -0.00019 0.00000 0.00000 0.00010 0.00010 -0.00009 D69 2.11310 -0.00124 0.00000 -0.01679 -0.01683 2.09627 D70 -2.11204 -0.00002 0.00000 -0.00028 -0.00020 -2.11224 D71 -2.11351 0.00124 0.00000 0.01694 0.01697 -2.09653 D72 -0.00021 0.00000 0.00000 0.00004 0.00004 -0.00017 D73 2.05783 0.00121 0.00000 0.01656 0.01667 2.07450 D74 2.11160 0.00002 0.00000 0.00044 0.00036 2.11196 D75 -2.05829 -0.00122 0.00000 -0.01646 -0.01657 -2.07486 D76 -0.00024 0.00000 0.00000 0.00006 0.00006 -0.00019 D77 -0.32255 -0.00046 0.00000 0.00154 0.00136 -0.32119 D78 1.75075 0.00343 0.00000 0.02873 0.02885 1.77960 D79 -2.33036 -0.00481 0.00000 -0.04407 -0.04451 -2.37487 D80 0.32272 0.00046 0.00000 -0.00159 -0.00141 0.32131 D81 -1.75053 -0.00344 0.00000 -0.02881 -0.02893 -1.77945 D82 2.33062 0.00480 0.00000 0.04396 0.04440 2.37502 Item Value Threshold Converged? Maximum Force 0.013017 0.000450 NO RMS Force 0.003034 0.000300 NO Maximum Displacement 0.132689 0.001800 NO RMS Displacement 0.023823 0.001200 NO Predicted change in Energy=-4.208867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021961 -0.668176 -0.665405 2 1 0 -2.819106 -1.286634 -1.069513 3 6 0 -2.021953 0.668413 -0.665172 4 1 0 -2.819084 1.287037 -1.069049 5 6 0 -0.793798 1.291921 -0.025239 6 1 0 -0.819673 2.384879 -0.050882 7 6 0 -0.793836 -1.291940 -0.025698 8 1 0 -0.819744 -2.384887 -0.051734 9 6 0 0.431592 0.774870 -0.821441 10 1 0 0.413200 1.189892 -1.832933 11 6 0 0.431616 -0.774613 -0.821671 12 1 0 0.413406 -1.189377 -1.833268 13 6 0 -0.697377 -0.776942 1.434458 14 1 0 -1.545168 -1.171360 2.004042 15 1 0 0.207896 -1.180980 1.900250 16 6 0 -0.697434 0.776399 1.434737 17 1 0 -1.545357 1.170533 2.004321 18 1 0 0.207723 1.180351 1.900844 19 8 0 1.696080 -1.151073 -0.250766 20 8 0 1.696114 1.151214 -0.250663 21 6 0 2.312259 0.000044 0.310197 22 1 0 2.189271 -0.000026 1.400542 23 1 0 3.369429 0.000065 0.031378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 C 1.336589 2.149687 0.000000 4 H 2.149696 2.573671 1.086844 0.000000 5 C 2.400036 3.441123 1.518762 2.278452 0.000000 6 H 3.338306 4.302948 2.183824 2.497913 1.093566 7 C 1.518748 2.278442 2.400038 3.441124 2.583861 8 H 2.183807 2.497896 3.338301 4.302943 3.676995 9 C 2.850729 3.857251 2.460820 3.300079 1.550117 10 H 3.278040 4.142921 2.750559 3.322742 2.176008 11 C 2.460851 3.300119 2.850757 3.857285 2.531108 12 H 2.750739 3.322938 3.278232 4.143145 3.298962 13 C 2.485111 3.321354 2.872630 3.876751 2.533813 14 H 2.757983 3.329106 3.276704 4.136480 3.278763 15 H 3.437705 4.241863 3.869609 4.906165 3.290310 16 C 2.872588 3.876708 2.485081 3.321309 1.551315 17 H 3.276498 4.136250 2.757800 3.328897 2.167646 18 H 3.869648 4.906193 3.437728 4.241840 2.173773 19 O 3.772127 4.590820 4.160052 5.196218 3.495508 20 O 4.160080 5.196232 3.772126 4.590775 2.504052 21 C 4.492637 5.467180 4.492600 5.467116 3.380689 22 H 4.738041 5.730652 4.737973 5.730535 3.549744 23 H 5.477147 6.416037 5.477122 6.415991 4.359422 6 7 8 9 10 6 H 0.000000 7 C 3.676996 0.000000 8 H 4.769766 1.093564 0.000000 9 C 2.179806 2.531124 3.484589 0.000000 10 H 2.474606 3.298867 4.179936 1.093479 0.000000 11 C 3.484571 1.550139 2.179836 1.549484 2.209586 12 H 4.180035 2.176065 2.474624 2.209614 2.379270 13 C 3.495470 1.551317 2.192995 2.961719 3.972111 14 H 4.170838 2.167691 2.495015 3.959640 4.912544 15 H 4.192633 2.173719 2.513101 3.359017 4.427171 16 C 2.192992 2.533810 3.495466 2.522904 3.475939 17 H 2.495017 3.278648 4.170717 3.471283 4.308229 18 H 2.513098 3.290427 4.192752 2.761407 3.739438 19 O 4.344183 2.504033 2.809142 2.373575 3.103088 20 O 2.809096 3.495634 4.344321 1.437511 2.037386 21 C 3.953077 3.380810 3.953269 2.327632 3.100834 22 H 4.104649 3.549948 4.104977 2.937194 3.876299 23 H 4.821066 4.359508 4.821211 3.155711 3.691969 11 12 13 14 15 11 C 0.000000 12 H 1.093476 0.000000 13 C 2.522845 3.475913 0.000000 14 H 3.471273 4.308281 1.094870 0.000000 15 H 2.761166 3.739179 1.095321 1.756160 0.000000 16 C 2.961717 3.972165 1.553342 2.199210 2.206278 17 H 3.959576 4.912536 2.199198 2.341893 2.935020 18 H 3.359182 4.427359 2.206291 2.934931 2.361332 19 O 1.437541 2.037408 2.951032 3.948450 2.615809 20 O 2.373566 3.102958 3.505170 4.580824 3.504333 21 C 2.327668 3.100776 3.305387 4.372761 2.889884 22 H 2.937272 3.876310 2.989563 3.960085 2.360129 23 H 3.155719 3.691849 4.371646 5.423735 3.857829 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.095327 1.756158 0.000000 19 O 3.504994 4.580631 3.504308 0.000000 20 O 2.951293 3.948728 2.616321 2.302287 0.000000 21 C 3.305386 4.372791 2.890044 1.421066 1.421053 22 H 2.989494 3.960076 2.360112 2.072430 2.072446 23 H 4.371669 5.423801 3.858026 2.050566 2.050531 21 22 23 21 C 0.000000 22 H 1.097259 0.000000 23 H 1.093320 1.807591 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 2.027651 0.668123 -0.668468 2 1 0 2.824815 1.286557 -1.072576 3 6 0 2.027604 -0.668466 -0.668235 4 1 0 2.824717 -1.287114 -1.072112 5 6 0 0.799431 -1.291938 -0.028302 6 1 0 0.825273 -2.384898 -0.053944 7 6 0 0.799544 1.291922 -0.028761 8 1 0 0.825484 2.384868 -0.054797 9 6 0 -0.425945 -0.774852 -0.824504 10 1 0 -0.407564 -1.189874 -1.835996 11 6 0 -0.425923 0.774632 -0.824734 12 1 0 -0.407701 1.189395 -1.836330 13 6 0 0.703070 0.776928 1.431395 14 1 0 1.550873 1.171320 2.000979 15 1 0 -0.202191 1.180992 1.897187 16 6 0 0.703082 -0.776414 1.431674 17 1 0 1.550993 -1.170573 2.001258 18 1 0 -0.202086 -1.180340 1.897781 19 8 0 -1.690376 1.151129 -0.253829 20 8 0 -1.690477 -1.151159 -0.253726 21 6 0 -2.306589 0.000029 0.307134 22 1 0 -2.183600 0.000096 1.397479 23 1 0 -3.363759 0.000039 0.028315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131647 1.1749885 1.0761131 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 675.8637884131 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000134 0.000011 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584503262 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 0.002324068 -0.003877775 0.000507875 2 1 -0.000590111 0.000878781 -0.000154242 3 6 0.002331663 0.003880035 0.000513789 4 1 -0.000590866 -0.000879052 -0.000155802 5 6 -0.000841697 0.000373612 -0.001047220 6 1 0.000143436 0.000327125 0.000208094 7 6 -0.000830941 -0.000369453 -0.001049435 8 1 0.000145147 -0.000327836 0.000208083 9 6 0.004578911 0.002773995 0.001404427 10 1 -0.000662022 -0.000468435 -0.000635948 11 6 0.004586393 -0.002782222 0.001423901 12 1 -0.000665082 0.000469833 -0.000637997 13 6 -0.000466388 -0.000860775 0.001467718 14 1 -0.000098869 0.000525038 0.000117536 15 1 0.000181903 0.000446055 -0.000573790 16 6 -0.000466732 0.000860516 0.001469743 17 1 -0.000097482 -0.000524667 0.000120069 18 1 0.000181478 -0.000447222 -0.000578151 19 8 -0.002396780 0.005035912 0.000417625 20 8 -0.002392847 -0.005029749 0.000426117 21 6 -0.008395413 -0.000003069 -0.007914787 22 1 0.001888192 0.000000925 0.002508461 23 1 0.002134038 -0.000001572 0.001953934 ------------------------------------------------------------------- Cartesian Forces: Max 0.008395413 RMS 0.002197913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005103330 RMS 0.000929002 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= -4.32D-03 DEPred=-4.21D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6714D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01262 0.01606 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04914 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06942 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08429 0.08832 0.09163 0.10044 0.10240 Eigenvalues --- 0.11750 0.12067 0.12163 0.15551 0.15994 Eigenvalues --- 0.16328 0.19021 0.20795 0.23700 0.24192 Eigenvalues --- 0.25246 0.25774 0.27142 0.27757 0.27794 Eigenvalues --- 0.29956 0.32060 0.32905 0.32925 0.32943 Eigenvalues --- 0.33107 0.33154 0.33253 0.33291 0.33746 Eigenvalues --- 0.34365 0.35021 0.36132 0.36215 0.36266 Eigenvalues --- 0.39371 0.39445 0.51662 RFO step: Lambda=-5.89572249D-04 EMin= 3.65421916D-03 Quartic linear search produced a step of 0.10629. Iteration 1 RMS(Cart)= 0.00890517 RMS(Int)= 0.00008974 Iteration 2 RMS(Cart)= 0.00007390 RMS(Int)= 0.00004018 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05384 -0.00001 0.00174 -0.00054 0.00120 2.05504 R2 2.52579 0.00266 -0.00110 0.00542 0.00431 2.53010 R3 2.87002 -0.00169 0.00020 -0.00622 -0.00602 2.86399 R4 2.05384 -0.00001 0.00174 -0.00054 0.00120 2.05504 R5 2.87005 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R6 2.06654 0.00032 -0.00273 0.00188 -0.00085 2.06569 R7 2.92930 -0.00012 -0.00072 -0.00001 -0.00072 2.92858 R8 2.93156 0.00115 0.00012 0.00435 0.00445 2.93601 R9 2.06654 0.00032 -0.00272 0.00188 -0.00085 2.06569 R10 2.92934 -0.00013 -0.00073 -0.00004 -0.00075 2.92859 R11 2.93156 0.00115 0.00012 0.00435 0.00445 2.93601 R12 2.06638 0.00042 -0.00267 0.00220 -0.00047 2.06591 R13 2.92810 0.00058 -0.00162 0.00642 0.00479 2.93289 R14 2.71650 -0.00509 -0.00126 -0.01354 -0.01481 2.70169 R15 2.06637 0.00042 -0.00267 0.00221 -0.00046 2.06591 R16 2.71656 -0.00510 -0.00127 -0.01357 -0.01485 2.70170 R17 2.06900 -0.00005 -0.00175 0.00035 -0.00140 2.06760 R18 2.06986 -0.00026 -0.00191 -0.00030 -0.00220 2.06765 R19 2.93539 0.00056 0.00184 0.00096 0.00276 2.93815 R20 2.06900 -0.00005 -0.00174 0.00035 -0.00140 2.06761 R21 2.06987 -0.00026 -0.00191 -0.00030 -0.00221 2.06766 R22 2.68542 -0.00400 -0.00349 -0.01160 -0.01505 2.67037 R23 2.68540 -0.00400 -0.00349 -0.01159 -0.01504 2.67036 R24 2.07352 0.00228 -0.00039 0.00757 0.00719 2.08071 R25 2.06608 0.00157 -0.00122 0.00548 0.00426 2.07034 A1 2.17622 -0.00116 -0.00286 -0.00798 -0.01085 2.16537 A2 2.11297 0.00102 0.00350 0.00496 0.00845 2.12142 A3 1.99394 0.00013 -0.00063 0.00296 0.00233 1.99627 A4 2.17624 -0.00116 -0.00287 -0.00799 -0.01086 2.16537 A5 1.99392 0.00013 -0.00062 0.00297 0.00234 1.99627 A6 2.11297 0.00102 0.00350 0.00496 0.00845 2.12142 A7 1.96199 0.00033 -0.00136 0.00447 0.00312 1.96511 A8 1.86074 -0.00064 0.00163 -0.00654 -0.00492 1.85582 A9 1.88636 0.00004 0.00133 -0.00064 0.00069 1.88705 A10 1.91775 0.00024 -0.00108 0.00238 0.00130 1.91905 A11 1.93442 -0.00006 0.00034 -0.00007 0.00025 1.93467 A12 1.90017 0.00007 -0.00077 0.00003 -0.00074 1.89943 A13 1.96199 0.00033 -0.00137 0.00448 0.00312 1.96511 A14 1.86076 -0.00064 0.00163 -0.00655 -0.00492 1.85584 A15 1.88640 0.00004 0.00132 -0.00066 0.00066 1.88706 A16 1.91776 0.00023 -0.00108 0.00237 0.00129 1.91905 A17 1.93443 -0.00006 0.00034 -0.00007 0.00024 1.93467 A18 1.90008 0.00007 -0.00077 0.00007 -0.00069 1.89939 A19 1.91265 0.00002 -0.00408 0.00248 -0.00177 1.91088 A20 1.91096 0.00027 -0.00038 0.00171 0.00131 1.91227 A21 1.98681 -0.00028 0.00380 -0.00717 -0.00337 1.98344 A22 1.95995 -0.00020 -0.00336 -0.00302 -0.00649 1.95346 A23 1.85743 0.00069 0.00456 0.00823 0.01287 1.87030 A24 1.83573 -0.00052 -0.00006 -0.00254 -0.00264 1.83309 A25 1.91096 0.00027 -0.00038 0.00171 0.00131 1.91227 A26 1.91270 0.00002 -0.00408 0.00245 -0.00179 1.91091 A27 1.98673 -0.00028 0.00381 -0.00714 -0.00333 1.98339 A28 1.95999 -0.00020 -0.00336 -0.00306 -0.00653 1.95346 A29 1.83572 -0.00052 -0.00006 -0.00252 -0.00262 1.83310 A30 1.85742 0.00069 0.00456 0.00824 0.01288 1.87030 A31 1.89855 0.00036 -0.00139 0.00602 0.00464 1.90319 A32 1.90625 -0.00025 -0.00007 -0.00451 -0.00458 1.90168 A33 1.90937 0.00011 -0.00111 0.00217 0.00105 1.91042 A34 1.86070 0.00028 0.00020 0.00474 0.00493 1.86563 A35 1.93919 -0.00030 0.00104 -0.00284 -0.00182 1.93738 A36 1.94855 -0.00018 0.00131 -0.00535 -0.00406 1.94449 A37 1.90937 0.00011 -0.00111 0.00217 0.00105 1.91043 A38 1.89850 0.00036 -0.00140 0.00606 0.00467 1.90316 A39 1.90632 -0.00025 -0.00006 -0.00454 -0.00461 1.90171 A40 1.93918 -0.00030 0.00104 -0.00282 -0.00180 1.93738 A41 1.94856 -0.00018 0.00131 -0.00536 -0.00407 1.94449 A42 1.86069 0.00028 0.00020 0.00474 0.00494 1.86563 A43 1.90291 -0.00002 -0.00083 -0.00115 -0.00195 1.90096 A44 1.90290 -0.00003 -0.00084 -0.00114 -0.00195 1.90096 A45 1.88851 0.00105 0.00191 0.00308 0.00492 1.89343 A46 1.92155 0.00034 0.00101 0.00513 0.00609 1.92764 A47 1.89506 0.00030 0.00229 0.00477 0.00692 1.90198 A48 1.92159 0.00034 0.00100 0.00512 0.00607 1.92766 A49 1.89503 0.00030 0.00230 0.00479 0.00695 1.90198 A50 1.94099 -0.00226 -0.00803 -0.02225 -0.03025 1.91073 D1 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 D2 3.13039 -0.00015 0.00058 -0.00627 -0.00567 3.12473 D3 -3.13038 0.00015 -0.00058 0.00626 0.00566 -3.12472 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.02159 0.00006 0.00085 0.00421 0.00506 0.02665 D6 2.12399 0.00012 -0.00020 0.00548 0.00526 2.12925 D7 -2.11893 -0.00011 0.00037 0.00184 0.00224 -2.11668 D8 -3.13076 -0.00010 0.00134 -0.00191 -0.00059 -3.13135 D9 -1.02835 -0.00004 0.00029 -0.00064 -0.00039 -1.02874 D10 1.01191 -0.00027 0.00086 -0.00428 -0.00341 1.00850 D11 3.13076 0.00010 -0.00134 0.00190 0.00058 3.13134 D12 1.02838 0.00004 -0.00029 0.00062 0.00037 1.02875 D13 -1.01194 0.00027 -0.00086 0.00428 0.00342 -1.00852 D14 -0.02159 -0.00006 -0.00085 -0.00419 -0.00505 -0.02665 D15 -2.12397 -0.00013 0.00020 -0.00548 -0.00527 -2.12923 D16 2.11889 0.00011 -0.00037 -0.00181 -0.00221 2.11668 D17 1.18062 -0.00014 -0.00744 -0.00047 -0.00785 1.17277 D18 -0.97628 -0.00008 0.00004 0.00054 0.00055 -0.97573 D19 -3.02510 0.00057 -0.00197 0.00708 0.00510 -3.02001 D20 -0.94995 -0.00028 -0.00617 -0.00325 -0.00936 -0.95930 D21 -3.10685 -0.00023 0.00130 -0.00224 -0.00096 -3.10780 D22 1.12752 0.00043 -0.00071 0.00430 0.00359 1.13111 D23 -3.07144 -0.00040 -0.00541 -0.00466 -0.01000 -3.08144 D24 1.05485 -0.00034 0.00206 -0.00366 -0.00160 1.05324 D25 -0.99397 0.00031 0.00006 0.00288 0.00294 -0.99103 D26 0.96080 -0.00027 0.00060 -0.00469 -0.00407 0.95673 D27 -1.16031 -0.00019 0.00090 -0.00632 -0.00543 -1.16573 D28 3.09838 -0.00058 0.00148 -0.01284 -0.01136 3.08702 D29 3.11803 0.00014 0.00001 0.00043 0.00045 3.11849 D30 0.99693 0.00021 0.00031 -0.00121 -0.00090 0.99603 D31 -1.02756 -0.00018 0.00088 -0.00773 -0.00684 -1.03440 D32 -1.05385 0.00043 -0.00162 0.00335 0.00174 -1.05211 D33 3.10823 0.00051 -0.00132 0.00172 0.00039 3.10862 D34 1.08374 0.00012 -0.00075 -0.00480 -0.00555 1.07819 D35 0.97617 0.00008 -0.00003 -0.00051 -0.00051 0.97566 D36 -1.18082 0.00014 0.00744 0.00056 0.00795 -1.17287 D37 3.02492 -0.00057 0.00197 -0.00699 -0.00501 3.01991 D38 3.10675 0.00022 -0.00130 0.00227 0.00099 3.10774 D39 0.94977 0.00028 0.00618 0.00334 0.00945 0.95922 D40 -1.12768 -0.00043 0.00070 -0.00422 -0.00351 -1.13119 D41 -1.05498 0.00034 -0.00206 0.00370 0.00165 -1.05333 D42 3.07122 0.00040 0.00542 0.00477 0.01012 3.08134 D43 0.99377 -0.00031 -0.00005 -0.00279 -0.00284 0.99093 D44 1.16049 0.00019 -0.00092 0.00622 0.00530 1.16580 D45 -3.09819 0.00058 -0.00150 0.01273 0.01123 -3.08696 D46 -0.96066 0.00027 -0.00062 0.00461 0.00398 -0.95668 D47 -0.99677 -0.00022 -0.00032 0.00111 0.00079 -0.99598 D48 1.02774 0.00018 -0.00090 0.00763 0.00672 1.03446 D49 -3.11792 -0.00014 -0.00002 -0.00049 -0.00053 -3.11845 D50 -3.10803 -0.00051 0.00131 -0.00183 -0.00051 -3.10855 D51 -1.08353 -0.00012 0.00073 0.00469 0.00542 -1.07811 D52 1.05400 -0.00043 0.00160 -0.00343 -0.00183 1.05216 D53 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D54 2.12895 0.00008 -0.00804 0.00225 -0.00575 2.12320 D55 -2.14129 0.00049 -0.00429 0.00907 0.00479 -2.13650 D56 -2.12871 -0.00008 0.00804 -0.00235 0.00565 -2.12306 D57 0.00017 0.00000 0.00000 -0.00008 -0.00008 0.00009 D58 2.01311 0.00041 0.00375 0.00674 0.01046 2.02357 D59 2.14154 -0.00049 0.00428 -0.00916 -0.00489 2.13665 D60 -2.01277 -0.00041 -0.00376 -0.00689 -0.01062 -2.02339 D61 0.00018 0.00000 -0.00001 -0.00007 -0.00008 0.00010 D62 1.89869 -0.00016 0.00194 -0.01013 -0.00816 1.89053 D63 -2.27584 0.00018 0.00206 -0.00570 -0.00352 -2.27936 D64 -0.19317 0.00002 0.00035 -0.00648 -0.00613 -0.19930 D65 -1.89892 0.00016 -0.00193 0.01022 0.00825 -1.89067 D66 0.19288 -0.00002 -0.00034 0.00661 0.00626 0.19914 D67 2.27559 -0.00018 -0.00206 0.00580 0.00362 2.27921 D68 -0.00009 0.00000 0.00001 0.00005 0.00006 -0.00003 D69 2.09627 0.00033 -0.00179 0.00721 0.00542 2.10169 D70 -2.11224 0.00036 -0.00002 0.00778 0.00776 -2.10448 D71 -2.09653 -0.00032 0.00180 -0.00706 -0.00525 -2.10178 D72 -0.00017 0.00000 0.00000 0.00010 0.00011 -0.00007 D73 2.07450 0.00003 0.00177 0.00067 0.00245 2.07695 D74 2.11196 -0.00036 0.00004 -0.00763 -0.00759 2.10437 D75 -2.07486 -0.00003 -0.00176 -0.00046 -0.00224 -2.07710 D76 -0.00019 0.00000 0.00001 0.00010 0.00011 -0.00008 D77 -0.32119 -0.00026 0.00014 -0.01210 -0.01200 -0.33319 D78 1.77960 0.00102 0.00307 -0.00090 0.00221 1.78181 D79 -2.37487 -0.00136 -0.00473 -0.02210 -0.02692 -2.40179 D80 0.32131 0.00026 -0.00015 0.01205 0.01195 0.33326 D81 -1.77945 -0.00102 -0.00307 0.00084 -0.00228 -1.78173 D82 2.37502 0.00136 0.00472 0.02204 0.02685 2.40187 Item Value Threshold Converged? Maximum Force 0.005103 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.059306 0.001800 NO RMS Displacement 0.008920 0.001200 NO Predicted change in Energy=-3.396233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014121 -0.669336 -0.666394 2 1 0 -2.819390 -1.278430 -1.070327 3 6 0 -2.014131 0.669536 -0.666159 4 1 0 -2.819406 1.278762 -1.069880 5 6 0 -0.790770 1.294979 -0.026513 6 1 0 -0.816138 2.387520 -0.051254 7 6 0 -0.790763 -1.294990 -0.026960 8 1 0 -0.816124 -2.387522 -0.052082 9 6 0 0.431851 0.776151 -0.825071 10 1 0 0.405242 1.184510 -1.838821 11 6 0 0.431881 -0.775869 -0.825304 12 1 0 0.405376 -1.183926 -1.839179 13 6 0 -0.691529 -0.777660 1.434689 14 1 0 -1.535263 -1.169939 2.010317 15 1 0 0.218594 -1.177150 1.892136 16 6 0 -0.691560 0.777143 1.434958 17 1 0 -1.535348 1.169189 2.010668 18 1 0 0.218516 1.176506 1.892615 19 8 0 1.688951 -1.146650 -0.254094 20 8 0 1.688955 1.146804 -0.253875 21 6 0 2.291663 0.000025 0.310463 22 1 0 2.168741 -0.000092 1.404642 23 1 0 3.358869 0.000052 0.062761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087481 0.000000 3 C 1.338872 2.146244 0.000000 4 H 2.146246 2.557193 1.087481 0.000000 5 C 2.400952 3.439081 1.515565 2.281281 0.000000 6 H 3.340349 4.300084 2.182834 2.505998 1.093115 7 C 1.515560 2.281275 2.400951 3.439080 2.589969 8 H 2.182828 2.505989 3.340347 4.300081 3.682677 9 C 2.845592 3.853832 2.453457 3.298973 1.549736 10 H 3.265677 4.129759 2.737463 3.316400 2.174192 11 C 2.453472 3.298994 2.845610 3.853854 2.534039 12 H 2.737552 3.316501 3.265779 4.129876 3.295678 13 C 2.485062 3.324706 2.873537 3.876803 2.537872 14 H 2.764904 3.339330 3.282759 4.139176 3.283103 15 H 3.433507 4.244501 3.865254 4.902498 3.288077 16 C 2.873526 3.876789 2.485049 3.324691 1.553671 17 H 3.282691 4.139098 2.764830 3.339249 2.172630 18 H 3.865273 4.902511 3.433520 4.244503 2.171577 19 O 3.756403 4.583529 4.145015 5.183958 3.487458 20 O 4.145035 5.183969 3.756410 4.583514 2.494532 21 C 4.465654 5.446457 4.465635 5.446425 3.360335 22 H 4.715232 5.713237 4.715193 5.713173 3.533288 23 H 5.463402 6.410092 5.463393 6.410075 4.347909 6 7 8 9 10 6 H 0.000000 7 C 3.682677 0.000000 8 H 4.775042 1.093116 0.000000 9 C 2.180087 2.534046 3.487662 0.000000 10 H 2.476771 3.295631 4.176552 1.093231 0.000000 11 C 3.487654 1.549740 2.180095 1.552020 2.207037 12 H 4.176601 2.174217 2.476777 2.207038 2.368436 13 C 3.498845 1.553672 2.194919 2.963584 3.971006 14 H 4.174054 2.172652 2.500632 3.961847 4.911705 15 H 4.189786 2.171547 2.513091 3.353219 4.419538 16 C 2.194917 2.537869 3.498844 2.523844 3.476572 17 H 2.500623 3.283064 4.174016 3.473581 4.310996 18 H 2.513104 3.288116 4.189824 2.755289 3.736113 19 O 4.336701 2.494509 2.802851 2.367167 3.097350 20 O 2.802842 3.487527 4.336774 1.429671 2.039950 21 C 3.935657 3.360397 3.935754 2.313160 3.095321 22 H 4.090211 3.533399 4.090390 2.931034 3.877276 23 H 4.810788 4.347945 4.810849 3.155631 3.707138 11 12 13 14 15 11 C 0.000000 12 H 1.093231 0.000000 13 C 2.523811 3.476559 0.000000 14 H 3.473570 4.311020 1.094128 0.000000 15 H 2.755176 3.735992 1.094155 1.757849 0.000000 16 C 2.963570 3.971024 1.554803 2.198636 2.203781 17 H 3.961814 4.911708 2.198636 2.339127 2.931837 18 H 3.353264 4.419597 2.203780 2.931791 2.353657 19 O 1.429680 2.039962 2.941909 3.940007 2.601765 20 O 2.367158 3.097267 3.495929 4.570497 3.488279 21 C 2.313173 3.095283 3.281480 4.347836 2.860951 22 H 2.931070 3.877279 2.964230 3.931288 2.329418 23 H 3.155625 3.707060 4.346578 5.395774 3.820175 16 17 18 19 20 16 C 0.000000 17 H 1.094130 0.000000 18 H 1.094157 1.757847 0.000000 19 O 3.495813 4.570378 3.488208 0.000000 20 O 2.942050 3.940150 2.602017 2.293454 0.000000 21 C 3.281466 4.347833 2.860988 1.413100 1.413095 22 H 2.964175 3.931254 2.329352 2.072728 2.072739 23 H 4.346581 5.395792 3.820239 2.050353 2.050344 21 22 23 21 C 0.000000 22 H 1.101062 0.000000 23 H 1.095575 1.793613 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 2.020095 0.669348 -0.666086 2 1 0 2.825795 1.278455 -1.069137 3 6 0 2.020070 -0.669525 -0.665964 4 1 0 2.825745 -1.278738 -1.068906 5 6 0 0.796035 -1.294990 -0.027632 6 1 0 0.821399 -2.387530 -0.052440 7 6 0 0.796094 1.294979 -0.027861 8 1 0 0.821510 2.387513 -0.052864 9 6 0 -0.425750 -0.776063 -0.827407 10 1 0 -0.398106 -1.184337 -1.841163 11 6 0 -0.425739 0.775957 -0.827508 12 1 0 -0.398179 1.184099 -1.841320 13 6 0 0.695341 0.777528 1.433642 14 1 0 1.538490 1.169736 2.010173 15 1 0 -0.215244 1.177003 1.890184 16 6 0 0.695331 -0.777275 1.433779 17 1 0 1.538515 -1.169392 2.010325 18 1 0 -0.215227 -1.176654 1.890464 19 8 0 -1.683388 1.146723 -0.257563 20 8 0 -1.683452 -1.146732 -0.257538 21 6 0 -2.286711 0.000015 0.306276 22 1 0 -2.164917 0.000037 1.400581 23 1 0 -3.353661 0.000037 0.057474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115723 1.1830170 1.0837314 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 677.1207833277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000685 -0.000003 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850630 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026752 -0.001066307 0.000232214 2 1 0.000186852 0.000434213 0.000044991 3 6 -0.000024559 0.001067349 0.000232613 4 1 0.000186904 -0.000434273 0.000044819 5 6 -0.001112714 -0.000593547 -0.000409680 6 1 0.000149202 0.000602031 0.000172536 7 6 -0.001110636 0.000594168 -0.000409998 8 1 0.000149835 -0.000601774 0.000172487 9 6 0.000809108 0.001266906 0.000975013 10 1 0.000136360 0.000280602 -0.000620651 11 6 0.000811380 -0.001270042 0.000977731 12 1 0.000135060 -0.000280919 -0.000620347 13 6 -0.000144073 0.000255040 -0.000116362 14 1 -0.000314495 0.000007936 0.000059165 15 1 0.000333519 -0.000113412 0.000195655 16 6 -0.000144486 -0.000255210 -0.000115228 17 1 -0.000313219 -0.000008814 0.000060168 18 1 0.000333602 0.000114182 0.000193487 19 8 -0.000552591 0.001256989 -0.000657723 20 8 -0.000551416 -0.001254245 -0.000653476 21 6 0.000274873 -0.000001618 -0.000587562 22 1 -0.000040035 0.000000620 0.000821221 23 1 0.000828283 0.000000125 0.000008925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270042 RMS 0.000560960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834213 RMS 0.000281076 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= -3.47D-04 DEPred=-3.40D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 8.4853D-01 2.5416D-01 Trust test= 1.02D+00 RLast= 8.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01280 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06886 Eigenvalues --- 0.07450 0.07644 0.07760 0.07798 0.08198 Eigenvalues --- 0.08456 0.08769 0.08872 0.10194 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14974 0.15985 Eigenvalues --- 0.16309 0.19024 0.20788 0.23677 0.24186 Eigenvalues --- 0.25474 0.25784 0.27276 0.27764 0.27805 Eigenvalues --- 0.30069 0.32620 0.32905 0.32941 0.32943 Eigenvalues --- 0.33109 0.33154 0.33256 0.33291 0.33741 Eigenvalues --- 0.34298 0.35731 0.36096 0.36215 0.36752 Eigenvalues --- 0.38159 0.39351 0.51232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.62525325D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02966 -0.02966 Iteration 1 RMS(Cart)= 0.00480157 RMS(Int)= 0.00000759 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R2 2.53010 0.00053 0.00013 0.00127 0.00140 2.53150 R3 2.86399 -0.00029 -0.00018 -0.00109 -0.00127 2.86272 R4 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R5 2.86400 -0.00029 -0.00018 -0.00110 -0.00128 2.86273 R6 2.06569 0.00059 -0.00003 0.00159 0.00156 2.06725 R7 2.92858 0.00082 -0.00002 0.00295 0.00293 2.93151 R8 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R9 2.06569 0.00059 -0.00003 0.00158 0.00156 2.06725 R10 2.92859 0.00082 -0.00002 0.00294 0.00292 2.93151 R11 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R12 2.06591 0.00068 -0.00001 0.00186 0.00185 2.06776 R13 2.93289 0.00083 0.00014 0.00306 0.00320 2.93610 R14 2.70169 -0.00042 -0.00044 -0.00193 -0.00237 2.69932 R15 2.06591 0.00068 -0.00001 0.00186 0.00185 2.06776 R16 2.70170 -0.00042 -0.00044 -0.00194 -0.00238 2.69932 R17 2.06760 0.00027 -0.00004 0.00062 0.00058 2.06818 R18 2.06765 0.00040 -0.00007 0.00098 0.00091 2.06856 R19 2.93815 -0.00004 0.00008 -0.00016 -0.00007 2.93808 R20 2.06761 0.00027 -0.00004 0.00062 0.00058 2.06818 R21 2.06766 0.00040 -0.00007 0.00097 0.00091 2.06856 R22 2.67037 -0.00015 -0.00045 -0.00138 -0.00183 2.66854 R23 2.67036 -0.00015 -0.00045 -0.00138 -0.00183 2.66853 R24 2.08071 0.00082 0.00021 0.00280 0.00301 2.08372 R25 2.07034 0.00081 0.00013 0.00255 0.00267 2.07301 A1 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A2 2.12142 0.00024 0.00025 0.00223 0.00248 2.12390 A3 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A4 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A5 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A6 2.12142 0.00024 0.00025 0.00223 0.00248 2.12390 A7 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A8 1.85582 0.00005 -0.00015 0.00011 -0.00003 1.85579 A9 1.88705 -0.00025 0.00002 -0.00165 -0.00163 1.88542 A10 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91877 A11 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A12 1.89943 0.00021 -0.00002 0.00136 0.00134 1.90077 A13 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A14 1.85584 0.00005 -0.00015 0.00010 -0.00004 1.85579 A15 1.88706 -0.00025 0.00002 -0.00166 -0.00164 1.88542 A16 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91877 A17 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A18 1.89939 0.00021 -0.00002 0.00139 0.00137 1.90075 A19 1.91088 -0.00011 -0.00005 -0.00089 -0.00094 1.90994 A20 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A21 1.98344 0.00070 -0.00010 0.00575 0.00565 1.98908 A22 1.95346 0.00017 -0.00019 -0.00116 -0.00136 1.95211 A23 1.87030 -0.00019 0.00038 -0.00149 -0.00111 1.86919 A24 1.83309 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A25 1.91227 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A26 1.91091 -0.00011 -0.00005 -0.00090 -0.00096 1.90995 A27 1.98339 0.00070 -0.00010 0.00577 0.00567 1.98906 A28 1.95346 0.00017 -0.00019 -0.00116 -0.00136 1.95210 A29 1.83310 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A30 1.87030 -0.00020 0.00038 -0.00149 -0.00111 1.86920 A31 1.90319 -0.00006 0.00014 -0.00098 -0.00084 1.90236 A32 1.90168 0.00003 -0.00014 0.00082 0.00069 1.90236 A33 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A34 1.86563 0.00006 0.00015 0.00102 0.00117 1.86680 A35 1.93738 -0.00005 -0.00005 -0.00152 -0.00158 1.93580 A36 1.94449 -0.00007 -0.00012 0.00031 0.00019 1.94468 A37 1.91043 0.00009 0.00003 0.00036 0.00039 1.91081 A38 1.90316 -0.00006 0.00014 -0.00096 -0.00082 1.90235 A39 1.90171 0.00003 -0.00014 0.00080 0.00066 1.90238 A40 1.93738 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A41 1.94449 -0.00007 -0.00012 0.00031 0.00019 1.94467 A42 1.86563 0.00006 0.00015 0.00102 0.00117 1.86680 A43 1.90096 0.00083 -0.00006 0.00364 0.00359 1.90454 A44 1.90096 0.00083 -0.00006 0.00364 0.00359 1.90454 A45 1.89343 -0.00081 0.00015 -0.00298 -0.00284 1.89059 A46 1.92764 0.00015 0.00018 0.00035 0.00053 1.92816 A47 1.90198 0.00033 0.00021 0.00258 0.00278 1.90477 A48 1.92766 0.00015 0.00018 0.00034 0.00051 1.92817 A49 1.90198 0.00033 0.00021 0.00258 0.00278 1.90476 A50 1.91073 -0.00013 -0.00090 -0.00277 -0.00367 1.90706 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12473 -0.00003 -0.00017 0.00127 0.00110 3.12583 D3 -3.12472 0.00002 0.00017 -0.00128 -0.00111 -3.12583 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.02665 -0.00008 0.00015 -0.00236 -0.00221 0.02444 D6 2.12925 -0.00009 0.00016 -0.00151 -0.00136 2.12790 D7 -2.11668 0.00007 0.00007 -0.00067 -0.00060 -2.11729 D8 -3.13135 -0.00011 -0.00002 -0.00116 -0.00118 -3.13253 D9 -1.02874 -0.00012 -0.00001 -0.00032 -0.00033 -1.02907 D10 1.00850 0.00004 -0.00010 0.00053 0.00043 1.00893 D11 3.13134 0.00011 0.00002 0.00117 0.00119 3.13253 D12 1.02875 0.00012 0.00001 0.00032 0.00033 1.02908 D13 -1.00852 -0.00004 0.00010 -0.00051 -0.00041 -1.00893 D14 -0.02665 0.00008 -0.00015 0.00236 0.00221 -0.02444 D15 -2.12923 0.00009 -0.00016 0.00150 0.00135 -2.12789 D16 2.11668 -0.00006 -0.00007 0.00068 0.00061 2.11729 D17 1.17277 0.00005 -0.00023 -0.00211 -0.00234 1.17043 D18 -0.97573 0.00001 0.00002 0.00025 0.00026 -0.97547 D19 -3.02001 0.00018 0.00015 -0.00085 -0.00070 -3.02070 D20 -0.95930 -0.00009 -0.00028 -0.00441 -0.00469 -0.96399 D21 -3.10780 -0.00013 -0.00003 -0.00206 -0.00208 -3.10989 D22 1.13111 0.00004 0.00011 -0.00315 -0.00305 1.12806 D23 -3.08144 -0.00011 -0.00030 -0.00330 -0.00359 -3.08503 D24 1.05324 -0.00015 -0.00005 -0.00095 -0.00099 1.05225 D25 -0.99103 0.00002 0.00009 -0.00204 -0.00195 -0.99299 D26 0.95673 0.00004 -0.00012 0.00039 0.00027 0.95699 D27 -1.16573 0.00009 -0.00016 0.00263 0.00247 -1.16326 D28 3.08702 0.00004 -0.00034 0.00150 0.00116 3.08818 D29 3.11849 0.00002 0.00001 0.00083 0.00085 3.11934 D30 0.99603 0.00006 -0.00003 0.00308 0.00305 0.99908 D31 -1.03440 0.00001 -0.00020 0.00194 0.00174 -1.03266 D32 -1.05211 0.00000 0.00005 0.00042 0.00047 -1.05164 D33 3.10862 0.00005 0.00001 0.00267 0.00268 3.11130 D34 1.07819 0.00000 -0.00016 0.00153 0.00137 1.07955 D35 0.97566 -0.00001 -0.00002 -0.00020 -0.00022 0.97544 D36 -1.17287 -0.00005 0.00024 0.00216 0.00240 -1.17047 D37 3.01991 -0.00018 -0.00015 0.00090 0.00075 3.02066 D38 3.10774 0.00013 0.00003 0.00210 0.00212 3.10987 D39 0.95922 0.00009 0.00028 0.00446 0.00474 0.96396 D40 -1.13119 -0.00004 -0.00010 0.00320 0.00310 -1.12809 D41 -1.05333 0.00015 0.00005 0.00100 0.00104 -1.05228 D42 3.08134 0.00011 0.00030 0.00336 0.00366 3.08500 D43 0.99093 -0.00002 -0.00008 0.00210 0.00202 0.99294 D44 1.16580 -0.00009 0.00016 -0.00268 -0.00252 1.16327 D45 -3.08696 -0.00003 0.00033 -0.00154 -0.00121 -3.08817 D46 -0.95668 -0.00004 0.00012 -0.00042 -0.00030 -0.95698 D47 -0.99598 -0.00006 0.00002 -0.00312 -0.00310 -0.99908 D48 1.03446 -0.00001 0.00020 -0.00198 -0.00178 1.03267 D49 -3.11845 -0.00002 -0.00002 -0.00086 -0.00088 -3.11933 D50 -3.10855 -0.00005 -0.00002 -0.00272 -0.00273 -3.11128 D51 -1.07811 0.00000 0.00016 -0.00158 -0.00142 -1.07953 D52 1.05216 0.00000 -0.00005 -0.00046 -0.00051 1.05165 D53 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D54 2.12320 -0.00013 -0.00017 -0.00229 -0.00246 2.12074 D55 -2.13650 -0.00051 0.00014 -0.00562 -0.00548 -2.14198 D56 -2.12306 0.00013 0.00017 0.00221 0.00238 -2.12068 D57 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D58 2.02357 -0.00038 0.00031 -0.00338 -0.00307 2.02051 D59 2.13665 0.00051 -0.00015 0.00554 0.00539 2.14204 D60 -2.02339 0.00038 -0.00032 0.00328 0.00296 -2.02042 D61 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00004 D62 1.89053 -0.00006 -0.00024 0.00257 0.00233 1.89286 D63 -2.27936 0.00011 -0.00010 0.00401 0.00390 -2.27546 D64 -0.19930 0.00000 -0.00018 0.00109 0.00091 -0.19839 D65 -1.89067 0.00006 0.00024 -0.00250 -0.00225 -1.89292 D66 0.19914 0.00000 0.00019 -0.00101 -0.00082 0.19832 D67 2.27921 -0.00010 0.00011 -0.00393 -0.00382 2.27539 D68 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D69 2.10169 -0.00005 0.00016 -0.00190 -0.00174 2.09995 D70 -2.10448 -0.00005 0.00023 -0.00141 -0.00118 -2.10566 D71 -2.10178 0.00005 -0.00016 0.00197 0.00181 -2.09997 D72 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D73 2.07695 0.00000 0.00007 0.00053 0.00061 2.07756 D74 2.10437 0.00005 -0.00023 0.00149 0.00126 2.10563 D75 -2.07710 0.00000 -0.00007 -0.00044 -0.00050 -2.07760 D76 -0.00008 0.00000 0.00000 0.00005 0.00006 -0.00002 D77 -0.33319 0.00015 -0.00036 0.00234 0.00198 -0.33121 D78 1.78181 -0.00009 0.00007 0.00106 0.00113 1.78294 D79 -2.40179 0.00004 -0.00080 -0.00051 -0.00131 -2.40310 D80 0.33326 -0.00015 0.00035 -0.00237 -0.00202 0.33124 D81 -1.78173 0.00009 -0.00007 -0.00110 -0.00117 -1.78290 D82 2.40187 -0.00004 0.00080 0.00048 0.00127 2.40314 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.027466 0.001800 NO RMS Displacement 0.004799 0.001200 NO Predicted change in Energy=-3.099893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013463 -0.669718 -0.665990 2 1 0 -2.818958 -1.275940 -1.072517 3 6 0 -2.013480 0.669895 -0.665763 4 1 0 -2.818988 1.276234 -1.072089 5 6 0 -0.791782 1.295681 -0.024874 6 1 0 -0.816112 2.389111 -0.047770 7 6 0 -0.791751 -1.295689 -0.025312 8 1 0 -0.816053 -2.389112 -0.048578 9 6 0 0.433285 0.777005 -0.822792 10 1 0 0.405498 1.184363 -1.837968 11 6 0 0.433313 -0.776710 -0.823040 12 1 0 0.405578 -1.183740 -1.838349 13 6 0 -0.696730 -0.777632 1.436838 14 1 0 -1.543901 -1.168403 2.009015 15 1 0 0.211827 -1.177490 1.898212 16 6 0 -0.696755 0.777132 1.437100 17 1 0 -1.543947 1.167684 2.009396 18 1 0 0.211781 1.176861 1.898630 19 8 0 1.692262 -1.144691 -0.257333 20 8 0 1.692245 1.144848 -0.257024 21 6 0 2.299507 0.000009 0.303942 22 1 0 2.183275 -0.000146 1.400454 23 1 0 3.367443 0.000057 0.053147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087010 0.000000 3 C 1.339613 2.144881 0.000000 4 H 2.144881 2.552174 1.087010 0.000000 5 C 2.401317 3.438056 1.514890 2.281798 0.000000 6 H 3.342496 4.300476 2.184333 2.509829 1.093941 7 C 1.514888 2.281796 2.401316 3.438054 2.591369 8 H 2.184331 2.509827 3.342495 4.300475 3.684949 9 C 2.846783 3.854092 2.454137 3.299797 1.551286 10 H 3.265351 4.127483 2.736822 3.315467 2.175588 11 C 2.454145 3.299808 2.846788 3.854098 2.536283 12 H 2.736861 3.315514 3.265389 4.127524 3.296952 13 C 2.483408 3.324007 2.872298 3.875185 2.538555 14 H 2.761309 3.336641 3.279372 4.134646 3.282391 15 H 3.432911 4.245065 3.865073 4.901968 3.289691 16 C 2.872295 3.875180 2.483404 3.324004 1.554120 17 H 3.279356 4.134626 2.761292 3.336624 2.172646 18 H 3.865079 4.901971 3.432916 4.245068 2.172815 19 O 3.758324 4.586159 4.146331 5.184215 3.489976 20 O 4.146344 5.184225 3.758330 4.586155 2.499407 21 C 4.471131 5.451730 4.471122 5.451716 3.367930 22 H 4.725582 5.724122 4.725565 5.724094 3.544248 23 H 5.469909 6.416139 5.469904 6.416130 4.357050 6 7 8 9 10 6 H 0.000000 7 C 3.684949 0.000000 8 H 4.778223 1.093941 0.000000 9 C 2.181866 2.536286 3.490637 0.000000 10 H 2.479628 3.296935 4.178974 1.094209 0.000000 11 C 3.490635 1.551287 2.181868 1.553715 2.208316 12 H 4.178991 2.175600 2.479634 2.208313 2.368103 13 C 3.499511 1.554122 2.194895 2.966438 3.973497 14 H 4.173242 2.172653 2.500717 3.963964 4.912732 15 H 4.190960 2.172806 2.512878 3.357523 4.424353 16 C 2.194895 2.538554 3.499510 2.526678 3.479492 17 H 2.500712 3.282383 4.173234 3.476114 4.313099 18 H 2.512884 3.289701 4.190969 2.759545 3.741623 19 O 4.338619 2.499391 2.807812 2.365942 3.094941 20 O 2.807816 3.490006 4.338649 1.428419 2.038789 21 C 3.941902 3.367955 3.941939 2.314311 3.094792 22 H 4.099052 3.544295 4.099125 2.934153 3.879553 23 H 4.818703 4.357065 4.818726 3.159146 3.708371 11 12 13 14 15 11 C 0.000000 12 H 1.094210 0.000000 13 C 2.526667 3.479491 0.000000 14 H 3.476109 4.313110 1.094435 0.000000 15 H 2.759510 3.741587 1.094637 1.759245 0.000000 16 C 2.966431 3.973503 1.554764 2.197691 2.204244 17 H 3.963953 4.912737 2.197693 2.336086 2.931714 18 H 3.357529 4.424365 2.204243 2.931700 2.354351 19 O 1.428421 2.038797 2.951649 3.950905 2.615175 20 O 2.365939 3.094903 3.503183 4.578067 3.497132 21 C 2.314316 3.094776 3.296303 4.363971 2.878647 22 H 2.934169 3.879555 2.983327 3.953102 2.349576 23 H 3.159144 3.708339 4.363130 5.414058 3.840416 16 17 18 19 20 16 C 0.000000 17 H 1.094436 0.000000 18 H 1.094637 1.759243 0.000000 19 O 3.503129 4.578012 3.497085 0.000000 20 O 2.951709 3.950964 2.615271 2.289539 0.000000 21 C 3.296293 4.363964 2.878647 1.412131 1.412128 22 H 2.983300 3.953078 2.349535 2.073484 2.073489 23 H 4.363127 5.414058 3.840427 2.052578 2.052570 21 22 23 21 C 0.000000 22 H 1.102655 0.000000 23 H 1.096990 1.793737 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 2.017721 0.669767 -0.672296 2 1 0 2.822277 1.276024 -1.080626 3 6 0 2.017708 -0.669846 -0.672244 4 1 0 2.822251 -1.276150 -1.080530 5 6 0 0.797498 -1.295688 -0.028582 6 1 0 0.821750 -2.389116 -0.051678 7 6 0 0.797524 1.295681 -0.028683 8 1 0 0.821796 2.389107 -0.051863 9 6 0 -0.429419 -0.776881 -0.823567 10 1 0 -0.404014 -1.184107 -1.838858 11 6 0 -0.429413 0.776834 -0.823613 12 1 0 -0.404042 1.183996 -1.838931 13 6 0 0.705910 0.777436 1.433617 14 1 0 1.554425 1.168114 2.003864 15 1 0 -0.201558 1.177254 1.897167 16 6 0 0.705900 -0.777327 1.433677 17 1 0 1.554419 -1.167973 2.003941 18 1 0 -0.201563 -1.177096 1.897278 19 8 0 -1.687028 1.144769 -0.254917 20 8 0 -1.687061 -1.144770 -0.254906 21 6 0 -2.292985 0.000009 0.307627 22 1 0 -2.174190 0.000019 1.403865 23 1 0 -3.361505 0.000018 0.059329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116182 1.1797092 1.0812242 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 676.7342733475 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000021 -0.001509 -0.000003 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876180 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078569 0.000006867 0.000005560 2 1 0.000060671 0.000054038 0.000022107 3 6 0.000078656 -0.000006382 0.000005741 4 1 0.000060689 -0.000054008 0.000022272 5 6 -0.000165232 -0.000129349 -0.000054061 6 1 0.000028030 0.000068969 0.000038174 7 6 -0.000165079 0.000129612 -0.000053752 8 1 0.000028167 -0.000068958 0.000038186 9 6 0.000171668 0.000355908 0.000055653 10 1 0.000000149 0.000108382 -0.000044081 11 6 0.000172308 -0.000356309 0.000056284 12 1 -0.000000320 -0.000109031 -0.000043505 13 6 0.000079565 0.000173510 -0.000143089 14 1 -0.000027691 -0.000071973 0.000015647 15 1 0.000134843 -0.000009553 0.000079733 16 6 0.000079594 -0.000173531 -0.000142340 17 1 -0.000027445 0.000071513 0.000015923 18 1 0.000134990 0.000009868 0.000078982 19 8 -0.000253809 -0.000252704 -0.000146560 20 8 -0.000254803 0.000254069 -0.000144799 21 6 0.000051020 -0.000000937 0.000594208 22 1 -0.000146727 0.000000265 0.000008637 23 1 -0.000117813 -0.000000267 -0.000264919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594208 RMS 0.000143345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327623 RMS 0.000088957 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= -2.56D-05 DEPred=-3.10D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6158D-02 Trust test= 8.24D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01283 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04521 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05730 0.06549 0.06890 Eigenvalues --- 0.07447 0.07644 0.07762 0.07813 0.08128 Eigenvalues --- 0.08173 0.08873 0.09507 0.10262 0.10294 Eigenvalues --- 0.11819 0.11996 0.12224 0.14572 0.15987 Eigenvalues --- 0.16330 0.19028 0.21036 0.23982 0.24199 Eigenvalues --- 0.25491 0.25786 0.27741 0.27807 0.28324 Eigenvalues --- 0.30263 0.32548 0.32905 0.32943 0.32947 Eigenvalues --- 0.33051 0.33149 0.33154 0.33291 0.33479 Eigenvalues --- 0.33879 0.35279 0.36087 0.36215 0.36235 Eigenvalues --- 0.38280 0.39354 0.51068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.81168959D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84443 0.16875 -0.01318 Iteration 1 RMS(Cart)= 0.00206087 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R2 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R3 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R4 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R5 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R8 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R11 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R12 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R13 2.93610 0.00033 -0.00044 0.00217 0.00173 2.93783 R14 2.69932 -0.00031 0.00017 -0.00078 -0.00060 2.69872 R15 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R16 2.69932 -0.00031 0.00017 -0.00078 -0.00060 2.69872 R17 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R18 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R19 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R20 2.06818 0.00005 -0.00011 0.00028 0.00017 2.06835 R21 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R22 2.66854 0.00023 0.00009 0.00034 0.00042 2.66896 R23 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R24 2.08372 0.00002 -0.00037 0.00055 0.00017 2.08389 R25 2.07301 -0.00005 -0.00036 0.00034 -0.00002 2.07300 A1 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A2 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A3 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A4 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A5 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A6 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A7 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A8 1.85579 0.00003 -0.00006 0.00049 0.00043 1.85621 A9 1.88542 0.00005 0.00026 0.00041 0.00067 1.88609 A10 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A11 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A12 1.90077 -0.00011 -0.00022 -0.00089 -0.00110 1.89966 A13 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A14 1.85579 0.00003 -0.00006 0.00048 0.00042 1.85622 A15 1.88542 0.00005 0.00026 0.00041 0.00067 1.88609 A16 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A17 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A18 1.90075 -0.00011 -0.00022 -0.00088 -0.00110 1.89965 A19 1.90994 0.00006 0.00012 0.00026 0.00038 1.91032 A20 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A21 1.98908 -0.00018 -0.00092 -0.00030 -0.00122 1.98786 A22 1.95211 0.00000 0.00013 0.00083 0.00096 1.95307 A23 1.86919 0.00005 0.00034 -0.00003 0.00032 1.86951 A24 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83114 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A26 1.90995 0.00006 0.00013 0.00025 0.00037 1.91033 A27 1.98906 -0.00018 -0.00093 -0.00029 -0.00121 1.98785 A28 1.95210 0.00000 0.00013 0.00084 0.00096 1.95306 A29 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A30 1.86920 0.00005 0.00034 -0.00003 0.00031 1.86951 A31 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A32 1.90236 0.00002 -0.00017 0.00038 0.00022 1.90258 A33 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A34 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A35 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A36 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A37 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A38 1.90235 -0.00004 0.00019 -0.00050 -0.00031 1.90204 A39 1.90238 0.00002 -0.00016 0.00037 0.00021 1.90258 A40 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A41 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A42 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A43 1.90454 -0.00019 -0.00058 0.00033 -0.00025 1.90429 A44 1.90454 -0.00019 -0.00058 0.00033 -0.00025 1.90429 A45 1.89059 0.00017 0.00051 -0.00056 -0.00006 1.89053 A46 1.92816 -0.00003 0.00000 0.00035 0.00035 1.92852 A47 1.90477 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A48 1.92817 -0.00003 0.00000 0.00035 0.00035 1.92852 A49 1.90476 -0.00016 -0.00034 -0.00084 -0.00118 1.90357 A50 1.90706 0.00022 0.00017 0.00149 0.00166 1.90873 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12611 D3 -3.12583 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02444 -0.00001 0.00041 -0.00107 -0.00066 0.02378 D6 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D7 -2.11729 -0.00006 0.00012 -0.00108 -0.00096 -2.11824 D8 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D9 -1.02907 0.00000 0.00005 -0.00001 0.00004 -1.02903 D10 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D11 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D12 1.02908 0.00000 -0.00005 0.00000 -0.00005 1.02903 D13 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D14 -0.02444 0.00001 -0.00041 0.00107 0.00066 -0.02378 D15 -2.12789 -0.00003 -0.00028 0.00050 0.00023 -2.12766 D16 2.11729 0.00006 -0.00012 0.00108 0.00096 2.11825 D17 1.17043 0.00006 0.00026 0.00127 0.00153 1.17197 D18 -0.97547 0.00003 -0.00003 0.00030 0.00026 -0.97520 D19 -3.02070 0.00005 0.00018 0.00123 0.00140 -3.01930 D20 -0.96399 0.00000 0.00061 0.00016 0.00076 -0.96323 D21 -3.10989 -0.00003 0.00031 -0.00082 -0.00051 -3.11040 D22 1.12806 -0.00001 0.00052 0.00011 0.00063 1.12869 D23 -3.08503 0.00008 0.00043 0.00157 0.00200 -3.08304 D24 1.05225 0.00005 0.00013 0.00059 0.00072 1.05298 D25 -0.99299 0.00006 0.00034 0.00152 0.00187 -0.99112 D26 0.95699 -0.00008 -0.00010 -0.00056 -0.00065 0.95634 D27 -1.16326 -0.00006 -0.00046 -0.00053 -0.00098 -1.16424 D28 3.08818 -0.00005 -0.00033 -0.00055 -0.00088 3.08730 D29 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D30 0.99908 0.00001 -0.00049 0.00030 -0.00019 0.99890 D31 -1.03266 0.00002 -0.00036 0.00028 -0.00009 -1.03274 D32 -1.05164 -0.00008 -0.00005 -0.00089 -0.00094 -1.05257 D33 3.11130 -0.00006 -0.00041 -0.00086 -0.00127 3.11003 D34 1.07955 -0.00006 -0.00029 -0.00088 -0.00117 1.07839 D35 0.97544 -0.00003 0.00003 -0.00028 -0.00025 0.97519 D36 -1.17047 -0.00006 -0.00027 -0.00125 -0.00152 -1.17199 D37 3.02066 -0.00005 -0.00018 -0.00120 -0.00139 3.01928 D38 3.10987 0.00003 -0.00032 0.00084 0.00052 3.11039 D39 0.96396 0.00000 -0.00061 -0.00014 -0.00075 0.96321 D40 -1.12809 0.00001 -0.00053 -0.00009 -0.00062 -1.12871 D41 -1.05228 -0.00005 -0.00014 -0.00057 -0.00071 -1.05299 D42 3.08500 -0.00008 -0.00044 -0.00154 -0.00198 3.08302 D43 0.99294 -0.00006 -0.00035 -0.00150 -0.00185 0.99110 D44 1.16327 0.00006 0.00046 0.00051 0.00097 1.16425 D45 -3.08817 0.00005 0.00034 0.00053 0.00087 -3.08730 D46 -0.95698 0.00008 0.00010 0.00054 0.00064 -0.95634 D47 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D48 1.03267 -0.00002 0.00037 -0.00029 0.00008 1.03275 D49 -3.11933 0.00000 0.00013 -0.00028 -0.00015 -3.11948 D50 -3.11128 0.00006 0.00042 0.00084 0.00126 -3.11002 D51 -1.07953 0.00006 0.00029 0.00086 0.00115 -1.07838 D52 1.05165 0.00008 0.00006 0.00087 0.00093 1.05258 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 2.12074 0.00006 0.00031 0.00062 0.00092 2.12166 D55 -2.14198 0.00017 0.00091 0.00076 0.00168 -2.14030 D56 -2.12068 -0.00006 -0.00030 -0.00065 -0.00095 -2.12163 D57 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00002 D58 2.02051 0.00011 0.00062 0.00012 0.00074 2.02124 D59 2.14204 -0.00017 -0.00090 -0.00080 -0.00170 2.14034 D60 -2.02042 -0.00011 -0.00060 -0.00017 -0.00077 -2.02120 D61 0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00003 D62 1.89286 -0.00010 -0.00047 -0.00197 -0.00244 1.89042 D63 -2.27546 -0.00010 -0.00065 -0.00185 -0.00250 -2.27797 D64 -0.19839 -0.00003 -0.00022 -0.00111 -0.00133 -0.19972 D65 -1.89292 0.00010 0.00046 0.00201 0.00247 -1.89046 D66 0.19832 0.00003 0.00021 0.00115 0.00136 0.19968 D67 2.27539 0.00010 0.00064 0.00190 0.00254 2.27792 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D69 2.09995 -0.00003 0.00034 -0.00043 -0.00008 2.09987 D70 -2.10566 -0.00004 0.00029 -0.00038 -0.00009 -2.10576 D71 -2.09997 0.00003 -0.00035 0.00045 0.00010 -2.09987 D72 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 D73 2.07756 -0.00001 -0.00006 0.00006 0.00000 2.07756 D74 2.10563 0.00004 -0.00030 0.00041 0.00012 2.10575 D75 -2.07760 0.00001 0.00005 -0.00002 0.00003 -2.07757 D76 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 D77 -0.33121 -0.00008 -0.00047 -0.00184 -0.00231 -0.33352 D78 1.78294 -0.00003 -0.00015 -0.00155 -0.00170 1.78124 D79 -2.40310 0.00011 -0.00015 -0.00003 -0.00018 -2.40328 D80 0.33124 0.00008 0.00047 0.00182 0.00229 0.33353 D81 -1.78290 0.00003 0.00015 0.00153 0.00168 -1.78122 D82 2.40314 -0.00011 0.00016 0.00001 0.00017 2.40330 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012576 0.001800 NO RMS Displacement 0.002062 0.001200 NO Predicted change in Energy=-3.865301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013832 -0.669675 -0.665790 2 1 0 -2.819533 -1.275609 -1.071994 3 6 0 -2.013852 0.669847 -0.665565 4 1 0 -2.819570 1.275894 -1.071565 5 6 0 -0.791945 1.295710 -0.025666 6 1 0 -0.816140 2.389286 -0.048023 7 6 0 -0.791908 -1.295716 -0.026101 8 1 0 -0.816069 -2.389285 -0.048825 9 6 0 0.432914 0.777465 -0.823917 10 1 0 0.405814 1.185859 -1.838866 11 6 0 0.432942 -0.777166 -0.824169 12 1 0 0.405878 -1.185230 -1.839253 13 6 0 -0.694377 -0.777551 1.435785 14 1 0 -1.540561 -1.168748 2.009301 15 1 0 0.215235 -1.177150 1.895854 16 6 0 -0.694401 0.777058 1.436045 17 1 0 -1.540598 1.168037 2.009689 18 1 0 0.215197 1.176530 1.896255 19 8 0 1.690864 -1.144849 -0.256795 20 8 0 1.690837 1.145007 -0.256456 21 6 0 2.296157 0.000004 0.306835 22 1 0 2.176621 -0.000164 1.403083 23 1 0 3.364421 0.000057 0.057474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 C 1.339522 2.144553 0.000000 4 H 2.144553 2.551503 1.086881 0.000000 5 C 2.401147 3.437673 1.514672 2.281570 0.000000 6 H 3.342656 4.300414 2.184569 2.510182 1.094072 7 C 1.514671 2.281569 2.401146 3.437672 2.591427 8 H 2.184569 2.510182 3.342655 4.300413 3.685148 9 C 2.847066 3.854227 2.454245 3.299760 1.551149 10 H 3.267078 4.129138 2.738191 3.316619 2.175865 11 C 2.454249 3.299766 2.847069 3.854231 2.536686 12 H 2.738212 3.316644 3.267101 4.129163 3.298324 13 C 2.483791 3.324651 2.872568 3.875550 2.538459 14 H 2.762096 3.337898 3.280144 4.135683 3.282541 15 H 3.433409 4.245896 3.865372 4.902352 3.289634 16 C 2.872568 3.875550 2.483789 3.324650 1.554064 17 H 3.280141 4.135680 2.762091 3.337894 2.172430 18 H 3.865374 4.902354 3.433410 4.245897 2.173090 19 O 3.757372 4.585338 4.145496 5.183423 3.489140 20 O 4.145503 5.183427 3.757375 4.585336 2.498036 21 C 4.468834 5.449646 4.468829 5.449638 3.365381 22 H 4.721056 5.719643 4.721047 5.719627 3.540198 23 H 5.467839 6.414383 5.467836 6.414378 4.354424 6 7 8 9 10 6 H 0.000000 7 C 3.685148 0.000000 8 H 4.778572 1.094072 0.000000 9 C 2.181769 2.536687 3.491280 0.000000 10 H 2.479622 3.298314 4.180778 1.094368 0.000000 11 C 3.491279 1.551149 2.181769 1.554632 2.209936 12 H 4.180789 2.175871 2.479624 2.209934 2.371090 13 C 3.499339 1.554065 2.194667 2.965656 3.973505 14 H 4.173365 2.172433 2.500096 3.963518 4.913343 15 H 4.190688 2.173087 2.512894 3.356347 4.423604 16 C 2.194666 2.538459 3.499339 2.525523 3.478884 17 H 2.500094 3.282539 4.173364 3.475143 4.312797 18 H 2.512897 3.289638 4.190691 2.757896 3.739994 19 O 4.338061 2.498027 2.806526 2.366297 3.096208 20 O 2.806530 3.489157 4.338077 1.428100 2.038866 21 C 3.939669 3.365395 3.939689 2.314027 3.095752 22 H 4.095339 3.540224 4.095379 2.933386 3.879774 23 H 4.816289 4.354433 4.816302 3.158314 3.708853 11 12 13 14 15 11 C 0.000000 12 H 1.094369 0.000000 13 C 2.525518 3.478884 0.000000 14 H 3.475141 4.312802 1.094524 0.000000 15 H 2.757882 3.739978 1.094869 1.759477 0.000000 16 C 2.965651 3.973508 1.554609 2.197901 2.204040 17 H 3.963513 4.913348 2.197902 2.336786 2.931862 18 H 3.356345 4.423606 2.204040 2.931859 2.353681 19 O 1.428101 2.038870 2.947730 3.946881 2.610062 20 O 2.366295 3.096187 3.499879 4.574828 3.493173 21 C 2.314030 3.095743 3.289744 4.357152 2.870699 22 H 2.933394 3.879775 2.974563 3.943415 2.339904 23 H 3.158313 3.708835 4.356404 5.406901 3.831818 16 17 18 19 20 16 C 0.000000 17 H 1.094524 0.000000 18 H 1.094869 1.759476 0.000000 19 O 3.499847 4.574795 3.493140 0.000000 20 O 2.947763 3.946913 2.610110 2.289856 0.000000 21 C 3.289736 4.357144 2.870691 1.412355 1.412353 22 H 2.974546 3.943397 2.339874 2.073996 2.073999 23 H 4.356400 5.406897 3.831817 2.051918 2.051913 21 22 23 21 C 0.000000 22 H 1.102746 0.000000 23 H 1.096982 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018641 0.669739 -0.669556 2 1 0 2.823900 1.275716 -1.076571 3 6 0 2.018634 -0.669783 -0.669526 4 1 0 2.823886 -1.275787 -1.076516 5 6 0 0.797430 -1.295715 -0.028355 6 1 0 0.821578 -2.389289 -0.050899 7 6 0 0.797445 1.295712 -0.028411 8 1 0 0.821604 2.389283 -0.051001 9 6 0 -0.428309 -0.777328 -0.825161 10 1 0 -0.402352 -1.185575 -1.840199 11 6 0 -0.428306 0.777303 -0.825186 12 1 0 -0.402368 1.185515 -1.840239 13 6 0 0.701538 0.777335 1.433508 14 1 0 1.548370 1.168430 2.006135 15 1 0 -0.207552 1.176885 1.894651 16 6 0 0.701530 -0.777275 1.433541 17 1 0 1.548360 -1.168355 2.006182 18 1 0 -0.207561 -1.176796 1.894708 19 8 0 -1.685586 1.144928 -0.256353 20 8 0 -1.685605 -1.144928 -0.256348 21 6 0 -2.290272 0.000005 0.307786 22 1 0 -2.169511 0.000011 1.403900 23 1 0 -3.358814 0.000010 0.059619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115037 1.1809881 1.0821772 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 676.8653101529 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000586 -0.000001 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879988 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 0.000069385 -0.000046153 0.000038286 2 1 0.000000705 -0.000008766 -0.000004526 3 6 0.000069497 0.000046369 0.000038300 4 1 0.000000687 0.000008765 -0.000004452 5 6 -0.000071659 -0.000032830 -0.000026225 6 1 0.000000263 -0.000013110 0.000003673 7 6 -0.000071496 0.000033064 -0.000025929 8 1 0.000000263 0.000013071 0.000003667 9 6 0.000052429 0.000087784 -0.000020195 10 1 0.000019456 -0.000013982 0.000027242 11 6 0.000052599 -0.000088013 -0.000019710 12 1 0.000019241 0.000013661 0.000027500 13 6 -0.000002810 0.000059235 0.000020993 14 1 0.000010182 -0.000010900 0.000020374 15 1 -0.000043163 -0.000008816 -0.000009701 16 6 -0.000002671 -0.000059256 0.000021511 17 1 0.000010199 0.000010764 0.000020431 18 1 -0.000043166 0.000008826 -0.000009999 19 8 -0.000071656 -0.000088423 -0.000083902 20 8 -0.000072413 0.000089347 -0.000082934 21 6 0.000226440 -0.000000666 0.000207218 22 1 -0.000059060 0.000000232 -0.000115257 23 1 -0.000093251 -0.000000203 -0.000026365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226440 RMS 0.000057654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108962 RMS 0.000024665 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= -3.81D-06 DEPred=-3.87D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2733D-02 Trust test= 9.85D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01260 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05826 0.06550 0.06912 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08773 0.08873 0.09287 0.10261 0.10341 Eigenvalues --- 0.11814 0.11992 0.12223 0.14566 0.15988 Eigenvalues --- 0.16320 0.19028 0.20656 0.23363 0.24196 Eigenvalues --- 0.25469 0.25785 0.27740 0.27808 0.28781 Eigenvalues --- 0.29799 0.32406 0.32905 0.32937 0.32943 Eigenvalues --- 0.33154 0.33156 0.33291 0.33356 0.33847 Eigenvalues --- 0.34730 0.35311 0.36083 0.36215 0.36699 Eigenvalues --- 0.37048 0.39350 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.98581849D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01429 -0.01435 -0.00791 0.00796 Iteration 1 RMS(Cart)= 0.00021479 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.86231 -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 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R8 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93684 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R11 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93684 R12 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R13 2.93783 0.00007 -0.00001 0.00034 0.00033 2.93816 R14 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R15 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R16 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R17 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R18 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R19 2.93779 -0.00003 -0.00003 -0.00016 -0.00019 2.93759 R20 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R21 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R24 2.08389 -0.00011 -0.00005 -0.00026 -0.00032 2.08357 R25 2.07300 -0.00008 -0.00003 -0.00022 -0.00025 2.07274 A1 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A2 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A3 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A4 2.16223 0.00000 0.00008 -0.00004 0.00004 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 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A8 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A9 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A10 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A11 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A12 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A13 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A14 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85614 A15 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A16 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A17 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A18 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A19 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A20 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A21 1.98786 0.00001 0.00001 0.00010 0.00011 1.98797 A22 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A23 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A24 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A25 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A26 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A27 1.98785 0.00001 0.00001 0.00011 0.00012 1.98796 A28 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A29 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A30 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A31 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A32 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A33 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A34 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A35 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A36 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A37 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A38 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A39 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A40 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A41 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A42 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.90429 -0.00002 0.00001 -0.00013 -0.00012 1.90417 A44 1.90429 -0.00002 0.00001 -0.00013 -0.00012 1.90417 A45 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A46 1.92852 -0.00002 -0.00004 -0.00018 -0.00022 1.92829 A47 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A48 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92830 A49 1.90357 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A50 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D3 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D6 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D7 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D8 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D9 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D10 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D11 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D12 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D13 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D14 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D15 -2.12766 0.00002 0.00005 0.00027 0.00032 -2.12734 D16 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D17 1.17197 -0.00001 0.00008 -0.00019 -0.00010 1.17187 D18 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D19 -3.01930 -0.00002 -0.00002 -0.00014 -0.00016 -3.01946 D20 -0.96323 0.00000 0.00009 -0.00013 -0.00004 -0.96327 D21 -3.11040 0.00000 0.00000 -0.00005 -0.00005 -3.11045 D22 1.12869 -0.00001 -0.00002 -0.00008 -0.00010 1.12859 D23 -3.08304 -0.00001 0.00011 -0.00016 -0.00005 -3.08309 D24 1.05298 -0.00001 0.00002 -0.00008 -0.00006 1.05292 D25 -0.99112 -0.00002 0.00000 -0.00011 -0.00011 -0.99123 D26 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D27 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D28 3.08730 0.00001 0.00008 0.00005 0.00012 3.08743 D29 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D30 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D31 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D32 -1.05257 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D33 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D34 1.07839 0.00001 0.00003 0.00007 0.00010 1.07849 D35 0.97519 0.00000 0.00000 0.00012 0.00012 0.97531 D36 -1.17199 0.00001 -0.00009 0.00020 0.00011 -1.17188 D37 3.01928 0.00002 0.00002 0.00015 0.00017 3.01945 D38 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D39 0.96321 0.00000 -0.00009 0.00013 0.00005 0.96326 D40 -1.12871 0.00001 0.00002 0.00009 0.00011 -1.12860 D41 -1.05299 0.00001 -0.00002 0.00009 0.00006 -1.05293 D42 3.08302 0.00001 -0.00011 0.00017 0.00006 3.08308 D43 0.99110 0.00002 0.00000 0.00012 0.00012 0.99121 D44 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D45 -3.08730 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D46 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D47 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D48 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03269 D49 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D50 -3.11002 0.00001 0.00002 0.00013 0.00016 -3.10987 D51 -1.07838 -0.00001 -0.00003 -0.00008 -0.00010 -1.07848 D52 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05258 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 2.12166 0.00000 0.00006 0.00000 0.00006 2.12173 D55 -2.14030 -0.00001 -0.00001 -0.00010 -0.00011 -2.14041 D56 -2.12163 0.00000 -0.00006 -0.00002 -0.00008 -2.12171 D57 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D58 2.02124 -0.00001 -0.00007 -0.00011 -0.00019 2.02106 D59 2.14034 0.00001 0.00001 0.00008 0.00009 2.14043 D60 -2.02120 0.00001 0.00007 0.00009 0.00016 -2.02103 D61 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D62 1.89042 -0.00001 0.00003 -0.00032 -0.00029 1.89013 D63 -2.27797 0.00000 -0.00001 -0.00017 -0.00018 -2.27815 D64 -0.19972 0.00000 0.00003 -0.00027 -0.00024 -0.19996 D65 -1.89046 0.00001 -0.00003 0.00033 0.00030 -1.89015 D66 0.19968 0.00000 -0.00003 0.00029 0.00026 0.19993 D67 2.27792 0.00000 0.00001 0.00020 0.00020 2.27813 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D70 -2.10576 0.00000 -0.00006 0.00007 0.00001 -2.10575 D71 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10003 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07740 D74 2.10575 0.00000 0.00006 -0.00007 0.00000 2.10574 D75 -2.07757 0.00001 0.00002 0.00015 0.00016 -2.07741 D76 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D77 -0.33352 0.00000 0.00006 -0.00048 -0.00042 -0.33394 D78 1.78124 -0.00004 -0.00004 -0.00080 -0.00085 1.78040 D79 -2.40328 0.00002 0.00021 -0.00038 -0.00017 -2.40345 D80 0.33353 -0.00001 -0.00006 0.00048 0.00041 0.33395 D81 -1.78122 0.00004 0.00004 0.00079 0.00083 -1.78038 D82 2.40330 -0.00002 -0.00021 0.00037 0.00016 2.40346 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-2.319148D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5147 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5147 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5511 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5541 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(7,11) 1.5511 -DE/DX = 0.0 ! ! R11 R(7,13) 1.5541 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R13 R(9,11) 1.5546 -DE/DX = 0.0001 ! ! R14 R(9,20) 1.4281 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0944 -DE/DX = 0.0 ! ! R16 R(11,19) 1.4281 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0945 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0949 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0945 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0949 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 123.8865 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6976 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.4098 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.8865 -DE/DX = 0.0 ! ! A5 A(1,3,5) 114.4098 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.6976 -DE/DX = 0.0 ! ! A7 A(3,5,6) 112.7394 -DE/DX = 0.0 ! ! A8 A(3,5,9) 106.3532 -DE/DX = 0.0 ! ! A9 A(3,5,16) 108.0649 -DE/DX = 0.0 ! ! A10 A(6,5,9) 109.9317 -DE/DX = 0.0 ! ! A11 A(6,5,16) 110.7442 -DE/DX = 0.0 ! ! A12 A(9,5,16) 108.8426 -DE/DX = 0.0 ! ! A13 A(1,7,8) 112.7394 -DE/DX = 0.0 ! ! A14 A(1,7,11) 106.3535 -DE/DX = 0.0 ! ! A15 A(1,7,13) 108.065 -DE/DX = 0.0 ! ! A16 A(8,7,11) 109.9317 -DE/DX = 0.0 ! ! A17 A(8,7,13) 110.7442 -DE/DX = 0.0 ! ! A18 A(11,7,13) 108.8422 -DE/DX = 0.0 ! ! A19 A(5,9,10) 109.4533 -DE/DX = 0.0 ! ! A20 A(5,9,11) 109.524 -DE/DX = 0.0 ! ! A21 A(5,9,20) 113.896 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.9025 -DE/DX = 0.0 ! ! A23 A(10,9,20) 107.1148 -DE/DX = 0.0 ! ! A24 A(11,9,20) 104.9166 -DE/DX = 0.0 ! ! A25 A(7,11,9) 109.5241 -DE/DX = 0.0 ! ! A26 A(7,11,12) 109.4537 -DE/DX = 0.0 ! ! A27 A(7,11,19) 113.8953 -DE/DX = 0.0 ! ! A28 A(9,11,12) 111.9024 -DE/DX = 0.0 ! ! A29 A(9,11,19) 104.9167 -DE/DX = 0.0 ! ! A30 A(12,11,19) 107.115 -DE/DX = 0.0 ! ! A31 A(7,13,14) 108.9787 -DE/DX = 0.0 ! ! A32 A(7,13,15) 109.0097 -DE/DX = 0.0 ! ! A33 A(7,13,16) 109.4863 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9577 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9353 -DE/DX = 0.0 ! ! A36 A(15,13,16) 111.4024 -DE/DX = 0.0 ! ! A37 A(5,16,13) 109.4864 -DE/DX = 0.0 ! ! A38 A(5,16,17) 108.9786 -DE/DX = 0.0 ! ! A39 A(5,16,18) 109.0099 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9353 -DE/DX = 0.0 ! ! A41 A(13,16,18) 111.4024 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9575 -DE/DX = 0.0 ! ! A43 A(11,19,21) 109.1079 -DE/DX = 0.0 ! ! A44 A(9,20,21) 109.1079 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3194 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4958 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0671 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4963 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0668 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3621 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.113 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -179.113 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 1.3625 -DE/DX = 0.0 ! ! D6 D(2,1,7,11) 121.9064 -DE/DX = 0.0 ! ! D7 D(2,1,7,13) -121.3664 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -179.503 -DE/DX = 0.0 ! ! D9 D(3,1,7,11) -58.9591 -DE/DX = 0.0 ! ! D10 D(3,1,7,13) 57.768 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 179.5029 -DE/DX = 0.0 ! ! D12 D(1,3,5,9) 58.9593 -DE/DX = 0.0 ! ! D13 D(1,3,5,16) -57.7681 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -1.3624 -DE/DX = 0.0 ! ! D15 D(4,3,5,9) -121.9061 -DE/DX = 0.0 ! ! D16 D(4,3,5,16) 121.3665 -DE/DX = 0.0 ! ! D17 D(3,5,9,10) 67.1488 -DE/DX = 0.0 ! ! D18 D(3,5,9,11) -55.8751 -DE/DX = 0.0 ! ! D19 D(3,5,9,20) -172.9932 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -55.1888 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) -178.2128 -DE/DX = 0.0 ! ! D22 D(6,5,9,20) 64.6692 -DE/DX = 0.0 ! ! D23 D(16,5,9,10) -176.645 -DE/DX = 0.0 ! ! D24 D(16,5,9,11) 60.3311 -DE/DX = 0.0 ! ! D25 D(16,5,9,20) -56.787 -DE/DX = 0.0 ! ! D26 D(3,5,16,13) 54.7942 -DE/DX = 0.0 ! ! D27 D(3,5,16,17) -66.7062 -DE/DX = 0.0 ! ! D28 D(3,5,16,18) 176.8894 -DE/DX = 0.0 ! ! D29 D(6,5,16,13) 178.733 -DE/DX = 0.0 ! ! D30 D(6,5,16,17) 57.2325 -DE/DX = 0.0 ! ! D31 D(6,5,16,18) -59.1719 -DE/DX = 0.0 ! ! D32 D(9,5,16,13) -60.308 -DE/DX = 0.0 ! ! D33 D(9,5,16,17) 178.1915 -DE/DX = 0.0 ! ! D34 D(9,5,16,18) 61.7871 -DE/DX = 0.0 ! ! D35 D(1,7,11,9) 55.8741 -DE/DX = 0.0 ! ! D36 D(1,7,11,12) -67.1499 -DE/DX = 0.0 ! ! D37 D(1,7,11,19) 172.9919 -DE/DX = 0.0 ! ! D38 D(8,7,11,9) 178.212 -DE/DX = 0.0 ! ! D39 D(8,7,11,12) 55.188 -DE/DX = 0.0 ! ! D40 D(8,7,11,19) -64.6702 -DE/DX = 0.0 ! ! D41 D(13,7,11,9) -60.3321 -DE/DX = 0.0 ! ! D42 D(13,7,11,12) 176.6438 -DE/DX = 0.0 ! ! D43 D(13,7,11,19) 56.7857 -DE/DX = 0.0 ! ! D44 D(1,7,13,14) 66.7063 -DE/DX = 0.0 ! ! D45 D(1,7,13,15) -176.8891 -DE/DX = 0.0 ! ! D46 D(1,7,13,16) -54.7941 -DE/DX = 0.0 ! ! D47 D(8,7,13,14) -57.2325 -DE/DX = 0.0 ! ! D48 D(8,7,13,15) 59.1721 -DE/DX = 0.0 ! ! D49 D(8,7,13,16) -178.7329 -DE/DX = 0.0 ! ! D50 D(11,7,13,14) -178.1913 -DE/DX = 0.0 ! ! D51 D(11,7,13,15) -61.7867 -DE/DX = 0.0 ! ! D52 D(11,7,13,16) 60.3083 -DE/DX = 0.0 ! ! D53 D(5,9,11,7) 0.0007 -DE/DX = 0.0 ! ! D54 D(5,9,11,12) 121.5623 -DE/DX = 0.0 ! ! D55 D(5,9,11,19) -122.6303 -DE/DX = 0.0 ! ! D56 D(10,9,11,7) -121.5604 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) 0.0012 -DE/DX = 0.0 ! ! D58 D(10,9,11,19) 115.8086 -DE/DX = 0.0 ! ! D59 D(20,9,11,7) 122.6324 -DE/DX = 0.0 ! ! D60 D(20,9,11,12) -115.806 -DE/DX = 0.0 ! ! D61 D(20,9,11,19) 0.0014 -DE/DX = 0.0 ! ! D62 D(5,9,20,21) 108.313 -DE/DX = 0.0 ! ! D63 D(10,9,20,21) -130.5178 -DE/DX = 0.0 ! ! D64 D(11,9,20,21) -11.443 -DE/DX = 0.0 ! ! D65 D(7,11,19,21) -108.3152 -DE/DX = 0.0 ! ! D66 D(9,11,19,21) 11.4406 -DE/DX = 0.0 ! ! D67 D(12,11,19,21) 130.5154 -DE/DX = 0.0 ! ! D68 D(7,13,16,5) -0.0001 -DE/DX = 0.0 ! ! D69 D(7,13,16,17) 120.3134 -DE/DX = 0.0 ! ! D70 D(7,13,16,18) -120.651 -DE/DX = 0.0 ! ! D71 D(14,13,16,5) -120.3137 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0002 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0354 -DE/DX = 0.0 ! ! D74 D(15,13,16,5) 120.6505 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.036 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0004 -DE/DX = 0.0 ! ! D77 D(11,19,21,20) -19.109 -DE/DX = 0.0 ! ! D78 D(11,19,21,22) 102.0577 -DE/DX = 0.0 ! ! D79 D(11,19,21,23) -137.698 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 19.1101 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.0564 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 137.6992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013832 -0.669675 -0.665790 2 1 0 -2.819533 -1.275609 -1.071994 3 6 0 -2.013852 0.669847 -0.665565 4 1 0 -2.819570 1.275894 -1.071565 5 6 0 -0.791945 1.295710 -0.025666 6 1 0 -0.816140 2.389286 -0.048023 7 6 0 -0.791908 -1.295716 -0.026101 8 1 0 -0.816069 -2.389285 -0.048825 9 6 0 0.432914 0.777465 -0.823917 10 1 0 0.405814 1.185859 -1.838866 11 6 0 0.432942 -0.777166 -0.824169 12 1 0 0.405878 -1.185230 -1.839253 13 6 0 -0.694377 -0.777551 1.435785 14 1 0 -1.540561 -1.168748 2.009301 15 1 0 0.215235 -1.177150 1.895854 16 6 0 -0.694401 0.777058 1.436045 17 1 0 -1.540598 1.168037 2.009689 18 1 0 0.215197 1.176530 1.896255 19 8 0 1.690864 -1.144849 -0.256795 20 8 0 1.690837 1.145007 -0.256456 21 6 0 2.296157 0.000004 0.306835 22 1 0 2.176621 -0.000164 1.403083 23 1 0 3.364421 0.000057 0.057474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 C 1.339522 2.144553 0.000000 4 H 2.144553 2.551503 1.086881 0.000000 5 C 2.401147 3.437673 1.514672 2.281570 0.000000 6 H 3.342656 4.300414 2.184569 2.510182 1.094072 7 C 1.514671 2.281569 2.401146 3.437672 2.591427 8 H 2.184569 2.510182 3.342655 4.300413 3.685148 9 C 2.847066 3.854227 2.454245 3.299760 1.551149 10 H 3.267078 4.129138 2.738191 3.316619 2.175865 11 C 2.454249 3.299766 2.847069 3.854231 2.536686 12 H 2.738212 3.316644 3.267101 4.129163 3.298324 13 C 2.483791 3.324651 2.872568 3.875550 2.538459 14 H 2.762096 3.337898 3.280144 4.135683 3.282541 15 H 3.433409 4.245896 3.865372 4.902352 3.289634 16 C 2.872568 3.875550 2.483789 3.324650 1.554064 17 H 3.280141 4.135680 2.762091 3.337894 2.172430 18 H 3.865374 4.902354 3.433410 4.245897 2.173090 19 O 3.757372 4.585338 4.145496 5.183423 3.489140 20 O 4.145503 5.183427 3.757375 4.585336 2.498036 21 C 4.468834 5.449646 4.468829 5.449638 3.365381 22 H 4.721056 5.719643 4.721047 5.719627 3.540198 23 H 5.467839 6.414383 5.467836 6.414378 4.354424 6 7 8 9 10 6 H 0.000000 7 C 3.685148 0.000000 8 H 4.778572 1.094072 0.000000 9 C 2.181769 2.536687 3.491280 0.000000 10 H 2.479622 3.298314 4.180778 1.094368 0.000000 11 C 3.491279 1.551149 2.181769 1.554632 2.209936 12 H 4.180789 2.175871 2.479624 2.209934 2.371090 13 C 3.499339 1.554065 2.194667 2.965656 3.973505 14 H 4.173365 2.172433 2.500096 3.963518 4.913343 15 H 4.190688 2.173087 2.512894 3.356347 4.423604 16 C 2.194666 2.538459 3.499339 2.525523 3.478884 17 H 2.500094 3.282539 4.173364 3.475143 4.312797 18 H 2.512897 3.289638 4.190691 2.757896 3.739994 19 O 4.338061 2.498027 2.806526 2.366297 3.096208 20 O 2.806530 3.489157 4.338077 1.428100 2.038866 21 C 3.939669 3.365395 3.939689 2.314027 3.095752 22 H 4.095339 3.540224 4.095379 2.933386 3.879774 23 H 4.816289 4.354433 4.816302 3.158314 3.708853 11 12 13 14 15 11 C 0.000000 12 H 1.094369 0.000000 13 C 2.525518 3.478884 0.000000 14 H 3.475141 4.312802 1.094524 0.000000 15 H 2.757882 3.739978 1.094869 1.759477 0.000000 16 C 2.965651 3.973508 1.554609 2.197901 2.204040 17 H 3.963513 4.913348 2.197902 2.336786 2.931862 18 H 3.356345 4.423606 2.204040 2.931859 2.353681 19 O 1.428101 2.038870 2.947730 3.946881 2.610062 20 O 2.366295 3.096187 3.499879 4.574828 3.493173 21 C 2.314030 3.095743 3.289744 4.357152 2.870699 22 H 2.933394 3.879775 2.974563 3.943415 2.339904 23 H 3.158313 3.708835 4.356404 5.406901 3.831818 16 17 18 19 20 16 C 0.000000 17 H 1.094524 0.000000 18 H 1.094869 1.759476 0.000000 19 O 3.499847 4.574795 3.493140 0.000000 20 O 2.947763 3.946913 2.610110 2.289856 0.000000 21 C 3.289736 4.357144 2.870691 1.412355 1.412353 22 H 2.974546 3.943397 2.339874 2.073996 2.073999 23 H 4.356400 5.406897 3.831817 2.051918 2.051913 21 22 23 21 C 0.000000 22 H 1.102746 0.000000 23 H 1.096982 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018641 0.669739 -0.669556 2 1 0 2.823900 1.275716 -1.076571 3 6 0 2.018634 -0.669783 -0.669526 4 1 0 2.823886 -1.275787 -1.076516 5 6 0 0.797430 -1.295715 -0.028355 6 1 0 0.821578 -2.389289 -0.050899 7 6 0 0.797445 1.295712 -0.028411 8 1 0 0.821604 2.389283 -0.051001 9 6 0 -0.428309 -0.777328 -0.825161 10 1 0 -0.402352 -1.185575 -1.840199 11 6 0 -0.428306 0.777303 -0.825186 12 1 0 -0.402368 1.185515 -1.840239 13 6 0 0.701538 0.777335 1.433508 14 1 0 1.548370 1.168430 2.006135 15 1 0 -0.207552 1.176885 1.894651 16 6 0 0.701530 -0.777275 1.433541 17 1 0 1.548360 -1.168355 2.006182 18 1 0 -0.207561 -1.176796 1.894708 19 8 0 -1.685586 1.144928 -0.256353 20 8 0 -1.685605 -1.144928 -0.256348 21 6 0 -2.290272 0.000005 0.307786 22 1 0 -2.169511 0.000011 1.403900 23 1 0 -3.358814 0.000010 0.059619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115037 1.1809881 1.0821772 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11225 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24409 2.26305 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82173 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15594 4.01866 4.17455 4.21397 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978396 0.366283 0.654521 -0.047069 -0.051474 0.006776 2 H 0.366283 0.592960 -0.047069 -0.006582 0.005506 -0.000131 3 C 0.654521 -0.047069 4.978400 0.366283 0.345814 -0.035311 4 H -0.047069 -0.006582 0.366283 0.592959 -0.041981 -0.005881 5 C -0.051474 0.005506 0.345814 -0.041981 5.070552 0.370090 6 H 0.006776 -0.000131 -0.035311 -0.005881 0.370090 0.610101 7 C 0.345816 -0.041981 -0.051474 0.005506 0.009580 -0.000011 8 H -0.035311 -0.005881 0.006776 -0.000131 -0.000011 0.000000 9 C -0.017402 0.000008 -0.033692 0.002220 0.347114 -0.036973 10 H 0.001584 0.000010 0.002431 0.000333 -0.063394 -0.004994 11 C -0.033692 0.002220 -0.017402 0.000008 -0.048203 0.005517 12 H 0.002431 0.000333 0.001584 0.000010 0.003266 -0.000168 13 C -0.025715 0.003483 -0.033367 -0.000176 -0.039855 0.005162 14 H -0.004798 0.000493 0.002125 -0.000003 0.001613 -0.000145 15 H 0.005132 -0.000181 0.000880 0.000019 0.001503 -0.000134 16 C -0.033367 -0.000176 -0.025714 0.003483 0.345633 -0.040577 17 H 0.002125 -0.000003 -0.004798 0.000493 -0.030500 -0.002393 18 H 0.000880 0.000019 0.005132 -0.000181 -0.033509 -0.001201 19 O 0.002474 -0.000051 0.000846 0.000003 -0.001099 -0.000074 20 O 0.000846 0.000003 0.002474 -0.000051 -0.045175 0.000839 21 C -0.000127 0.000001 -0.000127 0.000001 0.001075 -0.000360 22 H -0.000110 0.000000 -0.000110 0.000000 0.002675 0.000073 23 H 0.000015 0.000000 0.000015 0.000000 -0.000426 -0.000002 7 8 9 10 11 12 1 C 0.345816 -0.035311 -0.017402 0.001584 -0.033692 0.002431 2 H -0.041981 -0.005881 0.000008 0.000010 0.002220 0.000333 3 C -0.051474 0.006776 -0.033692 0.002431 -0.017402 0.001584 4 H 0.005506 -0.000131 0.002220 0.000333 0.000008 0.000010 5 C 0.009580 -0.000011 0.347114 -0.063394 -0.048203 0.003266 6 H -0.000011 0.000000 -0.036973 -0.004994 0.005517 -0.000168 7 C 5.070549 0.370090 -0.048202 0.003266 0.347114 -0.063393 8 H 0.370090 0.610101 0.005516 -0.000168 -0.036973 -0.004994 9 C -0.048202 0.005516 4.895964 0.375350 0.330848 -0.036496 10 H 0.003266 -0.000168 0.375350 0.615006 -0.036496 -0.006017 11 C 0.347114 -0.036973 0.330848 -0.036496 4.895966 0.375349 12 H -0.063393 -0.004994 -0.036496 -0.006017 0.375349 0.615006 13 C 0.345633 -0.040577 -0.024580 0.000110 -0.025786 0.006120 14 H -0.030500 -0.002393 0.000201 0.000008 0.004510 -0.000159 15 H -0.033510 -0.001201 0.002526 -0.000040 -0.009894 0.000255 16 C -0.039855 0.005162 -0.025785 0.006121 -0.024580 0.000110 17 H 0.001613 -0.000145 0.004510 -0.000159 0.000201 0.000008 18 H 0.001503 -0.000134 -0.009894 0.000255 0.002526 -0.000040 19 O -0.045176 0.000839 -0.032039 0.002697 0.227050 -0.042461 20 O -0.001098 -0.000074 0.227051 -0.042461 -0.032039 0.002697 21 C 0.001076 -0.000360 -0.057772 0.005694 -0.057772 0.005694 22 H 0.002675 0.000073 0.002011 -0.000609 0.002012 -0.000609 23 H -0.000426 -0.000002 0.002831 0.000248 0.002830 0.000248 13 14 15 16 17 18 1 C -0.025715 -0.004798 0.005132 -0.033367 0.002125 0.000880 2 H 0.003483 0.000493 -0.000181 -0.000176 -0.000003 0.000019 3 C -0.033367 0.002125 0.000880 -0.025714 -0.004798 0.005132 4 H -0.000176 -0.000003 0.000019 0.003483 0.000493 -0.000181 5 C -0.039855 0.001613 0.001503 0.345633 -0.030500 -0.033509 6 H 0.005162 -0.000145 -0.000134 -0.040577 -0.002393 -0.001201 7 C 0.345633 -0.030500 -0.033510 -0.039855 0.001613 0.001503 8 H -0.040577 -0.002393 -0.001201 0.005162 -0.000145 -0.000134 9 C -0.024580 0.000201 0.002526 -0.025785 0.004510 -0.009894 10 H 0.000110 0.000008 -0.000040 0.006121 -0.000159 0.000255 11 C -0.025786 0.004510 -0.009894 -0.024580 0.000201 0.002526 12 H 0.006120 -0.000159 0.000255 0.000110 0.000008 -0.000040 13 C 5.086300 0.368588 0.362107 0.357692 -0.030335 -0.032809 14 H 0.368588 0.591210 -0.035696 -0.030335 -0.010652 0.004162 15 H 0.362107 -0.035696 0.587263 -0.032809 0.004162 -0.009996 16 C 0.357692 -0.030335 -0.032809 5.086299 0.368588 0.362107 17 H -0.030335 -0.010652 0.004162 0.368588 0.591210 -0.035696 18 H -0.032809 0.004162 -0.009996 0.362107 -0.035696 0.587265 19 O -0.001633 0.000158 0.009462 0.000883 -0.000019 -0.000389 20 O 0.000883 -0.000019 -0.000389 -0.001633 0.000158 0.009461 21 C 0.000601 0.000015 -0.000480 0.000601 0.000015 -0.000480 22 H -0.001134 0.000022 0.000190 -0.001134 0.000022 0.000190 23 H 0.000148 -0.000002 0.000119 0.000148 -0.000002 0.000119 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 2 H -0.000051 0.000003 0.000001 0.000000 0.000000 3 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 4 H 0.000003 -0.000051 0.000001 0.000000 0.000000 5 C -0.001099 -0.045175 0.001075 0.002675 -0.000426 6 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 7 C -0.045176 -0.001098 0.001076 0.002675 -0.000426 8 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 9 C -0.032039 0.227051 -0.057772 0.002011 0.002831 10 H 0.002697 -0.042461 0.005694 -0.000609 0.000248 11 C 0.227050 -0.032039 -0.057772 0.002012 0.002830 12 H -0.042461 0.002697 0.005694 -0.000609 0.000248 13 C -0.001633 0.000883 0.000601 -0.001134 0.000148 14 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 15 H 0.009462 -0.000389 -0.000480 0.000190 0.000119 16 C 0.000883 -0.001633 0.000601 -0.001134 0.000148 17 H -0.000019 0.000158 0.000015 0.000022 -0.000002 18 H -0.000389 0.009461 -0.000480 0.000190 0.000119 19 O 8.257475 -0.048510 0.264207 -0.053408 -0.033598 20 O -0.048510 8.257470 0.264209 -0.053407 -0.033599 21 C 0.264207 0.264209 4.641967 0.352788 0.373223 22 H -0.053408 -0.053407 0.352788 0.701786 -0.073479 23 H -0.033598 -0.033599 0.373223 -0.073479 0.617878 Mulliken charges: 1 1 C -0.118214 2 H 0.130735 3 C -0.118215 4 H 0.130735 5 C -0.148796 6 H 0.129801 7 C -0.148796 8 H 0.129801 9 C 0.126687 10 H 0.141226 11 C 0.126686 12 H 0.141226 13 C -0.280859 14 H 0.141596 15 H 0.150712 16 C -0.280860 17 H 0.141596 18 H 0.150710 19 O -0.507638 20 O -0.507636 21 C 0.206310 22 H 0.119480 23 H 0.143714 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 3 C 0.012520 5 C -0.018995 7 C -0.018995 9 C 0.267913 11 C 0.267912 13 C 0.011448 16 C 0.011446 19 O -0.507638 20 O -0.507636 21 C 0.469504 Electronic spatial extent (au): = 1323.8339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1071 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4600 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= -2.2501 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4210 YY= -1.7993 ZZ= 1.3784 XY= 0.0000 XZ= -2.2501 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0224 YYY= -0.0002 ZZZ= -2.8514 XYY= 8.7965 XXY= 0.0002 XXZ= 1.5955 XZZ= -5.9705 YZZ= 0.0001 YYZ= -2.2180 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6915 YYYY= -446.1377 ZZZZ= -383.2146 XXXY= -0.0006 XXXZ= -18.3480 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 7.7476 ZZZY= -0.0002 XXYY= -234.1619 XXZZ= -209.6007 YYZZ= -135.8002 XXYZ= -0.0001 YYXZ= -4.0966 ZZXY= 0.0002 N-N= 6.768653101529D+02 E-N=-2.518922828168D+03 KE= 4.960157469314D+02 1\1\GINC-CX1-102-17-1\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\17-Nov- 2017\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine\\Title Card Required\\0,1\C,-2.0138318764,-0.6696749733,-0.66579 02573\H,-2.8195327193,-1.2756091391,-1.0719935051\C,-2.013852069,0.669 8471321,-0.6655645601\H,-2.8195701617,1.2758940353,-1.071565415\C,-0.7 919451617,1.2957104232,-0.0256661605\H,-0.8161399431,2.3892863425,-0.0 480232242\C,-0.7919075261,-1.2957164984,-0.0261014635\H,-0.816069423,- 2.3892854885,-0.0488248226\C,0.4329138055,0.7774651276,-0.8239171325\H ,0.4058140382,1.1858594984,-1.8388660847\C,0.4329419415,-0.7771664358, -0.8241693075\H,0.4058778624,-1.1852300764,-1.8392526438\C,-0.69437700 88,-0.7775514128,1.4357849747\H,-1.5405606711,-1.1687483134,2.00930077 77\H,0.2152353969,-1.1771503892,1.8958542415\C,-0.6944006914,0.7770578 413,1.4360452967\H,-1.5405981555,1.1680372046,2.0096893432\H,0.2151967 083,1.1765304049,1.8962550329\O,1.6908644905,-1.1448492771,-0.25679537 33\O,1.6908371192,1.1450070455,-0.2564558616\C,2.2961572186,0.00000400 77,0.3068349078\H,2.1766205785,-0.0001643107,1.4030833384\H,3.36442124 75,0.0000572516,0.0574738987\\Version=ES64L-G09RevD.01\State=1-A\HF=-5 00.58488\RMSD=8.104e-09\RMSF=5.765e-05\Dipole=-0.5490788,-0.0000115,0. 0427401\Quadrupole=0.3167198,-1.33777,1.0210501,-0.0002471,1.6736613,- 0.000296\PG=C01 [X(C9H12O2)]\\@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 15 minutes 48.7 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 17:12:32 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0138318764,-0.6696749733,-0.6657902573 H,0,-2.8195327193,-1.2756091391,-1.0719935051 C,0,-2.013852069,0.6698471321,-0.6655645601 H,0,-2.8195701617,1.2758940353,-1.071565415 C,0,-0.7919451617,1.2957104232,-0.0256661605 H,0,-0.8161399431,2.3892863425,-0.0480232242 C,0,-0.7919075261,-1.2957164984,-0.0261014635 H,0,-0.816069423,-2.3892854885,-0.0488248226 C,0,0.4329138055,0.7774651276,-0.8239171325 H,0,0.4058140382,1.1858594984,-1.8388660847 C,0,0.4329419415,-0.7771664358,-0.8241693075 H,0,0.4058778624,-1.1852300764,-1.8392526438 C,0,-0.6943770088,-0.7775514128,1.4357849747 H,0,-1.5405606711,-1.1687483134,2.0093007777 H,0,0.2152353969,-1.1771503892,1.8958542415 C,0,-0.6944006914,0.7770578413,1.4360452967 H,0,-1.5405981555,1.1680372046,2.0096893432 H,0,0.2151967083,1.1765304049,1.8962550329 O,0,1.6908644905,-1.1448492771,-0.2567953733 O,0,1.6908371192,1.1450070455,-0.2564558616 C,0,2.2961572186,0.0000040077,0.3068349078 H,0,2.1766205785,-0.0001643107,1.4030833384 H,0,3.3644212475,0.0000572516,0.0574738987 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5147 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5147 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5511 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.5541 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.5511 calculate D2E/DX2 analytically ! ! R11 R(7,13) 1.5541 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(9,20) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0945 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0945 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6976 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 114.4098 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.8865 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 114.4098 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.6976 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 112.7394 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 106.3532 calculate D2E/DX2 analytically ! ! A9 A(3,5,16) 108.0649 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 109.9317 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 110.7442 calculate D2E/DX2 analytically ! ! A12 A(9,5,16) 108.8426 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 112.7394 calculate D2E/DX2 analytically ! ! A14 A(1,7,11) 106.3535 calculate D2E/DX2 analytically ! ! A15 A(1,7,13) 108.065 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 109.9317 calculate D2E/DX2 analytically ! ! A17 A(8,7,13) 110.7442 calculate D2E/DX2 analytically ! ! A18 A(11,7,13) 108.8422 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 109.4533 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 109.524 calculate D2E/DX2 analytically ! ! A21 A(5,9,20) 113.896 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 111.9025 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 107.1148 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 104.9166 calculate D2E/DX2 analytically ! ! A25 A(7,11,9) 109.5241 calculate D2E/DX2 analytically ! ! A26 A(7,11,12) 109.4537 calculate D2E/DX2 analytically ! ! A27 A(7,11,19) 113.8953 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 111.9024 calculate D2E/DX2 analytically ! ! A29 A(9,11,19) 104.9167 calculate D2E/DX2 analytically ! ! A30 A(12,11,19) 107.115 calculate D2E/DX2 analytically ! ! A31 A(7,13,14) 108.9787 calculate D2E/DX2 analytically ! ! A32 A(7,13,15) 109.0097 calculate D2E/DX2 analytically ! ! A33 A(7,13,16) 109.4863 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9577 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9353 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 111.4024 calculate D2E/DX2 analytically ! ! A37 A(5,16,13) 109.4864 calculate D2E/DX2 analytically ! ! A38 A(5,16,17) 108.9786 calculate D2E/DX2 analytically ! ! A39 A(5,16,18) 109.0099 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9353 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 111.4024 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.9575 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 109.1079 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 109.1079 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3194 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4958 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0671 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4963 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0668 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3621 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.113 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -179.113 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 1.3625 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,11) 121.9064 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,13) -121.3664 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -179.503 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,11) -58.9591 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,13) 57.768 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 179.5029 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,9) 58.9593 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,16) -57.7681 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -1.3624 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,9) -121.9061 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,16) 121.3665 calculate D2E/DX2 analytically ! ! D17 D(3,5,9,10) 67.1488 calculate D2E/DX2 analytically ! ! D18 D(3,5,9,11) -55.8751 calculate D2E/DX2 analytically ! ! D19 D(3,5,9,20) -172.9932 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -55.1888 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) -178.2128 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,20) 64.6692 calculate D2E/DX2 analytically ! ! D23 D(16,5,9,10) -176.645 calculate D2E/DX2 analytically ! ! D24 D(16,5,9,11) 60.3311 calculate D2E/DX2 analytically ! ! D25 D(16,5,9,20) -56.787 calculate D2E/DX2 analytically ! ! D26 D(3,5,16,13) 54.7942 calculate D2E/DX2 analytically ! ! D27 D(3,5,16,17) -66.7062 calculate D2E/DX2 analytically ! ! D28 D(3,5,16,18) 176.8894 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,13) 178.733 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,17) 57.2325 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,18) -59.1719 calculate D2E/DX2 analytically ! ! D32 D(9,5,16,13) -60.308 calculate D2E/DX2 analytically ! ! D33 D(9,5,16,17) 178.1915 calculate D2E/DX2 analytically ! ! D34 D(9,5,16,18) 61.7871 calculate D2E/DX2 analytically ! ! D35 D(1,7,11,9) 55.8741 calculate D2E/DX2 analytically ! ! D36 D(1,7,11,12) -67.1499 calculate D2E/DX2 analytically ! ! D37 D(1,7,11,19) 172.9919 calculate D2E/DX2 analytically ! ! D38 D(8,7,11,9) 178.212 calculate D2E/DX2 analytically ! ! D39 D(8,7,11,12) 55.188 calculate D2E/DX2 analytically ! ! D40 D(8,7,11,19) -64.6702 calculate D2E/DX2 analytically ! ! D41 D(13,7,11,9) -60.3321 calculate D2E/DX2 analytically ! ! D42 D(13,7,11,12) 176.6438 calculate D2E/DX2 analytically ! ! D43 D(13,7,11,19) 56.7857 calculate D2E/DX2 analytically ! ! D44 D(1,7,13,14) 66.7063 calculate D2E/DX2 analytically ! ! D45 D(1,7,13,15) -176.8891 calculate D2E/DX2 analytically ! ! D46 D(1,7,13,16) -54.7941 calculate D2E/DX2 analytically ! ! D47 D(8,7,13,14) -57.2325 calculate D2E/DX2 analytically ! ! D48 D(8,7,13,15) 59.1721 calculate D2E/DX2 analytically ! ! D49 D(8,7,13,16) -178.7329 calculate D2E/DX2 analytically ! ! D50 D(11,7,13,14) -178.1913 calculate D2E/DX2 analytically ! ! D51 D(11,7,13,15) -61.7867 calculate D2E/DX2 analytically ! ! D52 D(11,7,13,16) 60.3083 calculate D2E/DX2 analytically ! ! D53 D(5,9,11,7) 0.0007 calculate D2E/DX2 analytically ! ! D54 D(5,9,11,12) 121.5623 calculate D2E/DX2 analytically ! ! D55 D(5,9,11,19) -122.6303 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,7) -121.5604 calculate D2E/DX2 analytically ! ! D57 D(10,9,11,12) 0.0012 calculate D2E/DX2 analytically ! ! D58 D(10,9,11,19) 115.8086 calculate D2E/DX2 analytically ! ! D59 D(20,9,11,7) 122.6324 calculate D2E/DX2 analytically ! ! D60 D(20,9,11,12) -115.806 calculate D2E/DX2 analytically ! ! D61 D(20,9,11,19) 0.0014 calculate D2E/DX2 analytically ! ! D62 D(5,9,20,21) 108.313 calculate D2E/DX2 analytically ! ! D63 D(10,9,20,21) -130.5178 calculate D2E/DX2 analytically ! ! D64 D(11,9,20,21) -11.443 calculate D2E/DX2 analytically ! ! D65 D(7,11,19,21) -108.3152 calculate D2E/DX2 analytically ! ! D66 D(9,11,19,21) 11.4406 calculate D2E/DX2 analytically ! ! D67 D(12,11,19,21) 130.5154 calculate D2E/DX2 analytically ! ! D68 D(7,13,16,5) -0.0001 calculate D2E/DX2 analytically ! ! D69 D(7,13,16,17) 120.3134 calculate D2E/DX2 analytically ! ! D70 D(7,13,16,18) -120.651 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,5) -120.3137 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0002 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.0354 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,5) 120.6505 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.036 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0004 calculate D2E/DX2 analytically ! ! D77 D(11,19,21,20) -19.109 calculate D2E/DX2 analytically ! ! D78 D(11,19,21,22) 102.0577 calculate D2E/DX2 analytically ! ! D79 D(11,19,21,23) -137.698 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 19.1101 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -102.0564 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 137.6992 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013832 -0.669675 -0.665790 2 1 0 -2.819533 -1.275609 -1.071994 3 6 0 -2.013852 0.669847 -0.665565 4 1 0 -2.819570 1.275894 -1.071565 5 6 0 -0.791945 1.295710 -0.025666 6 1 0 -0.816140 2.389286 -0.048023 7 6 0 -0.791908 -1.295716 -0.026101 8 1 0 -0.816069 -2.389285 -0.048825 9 6 0 0.432914 0.777465 -0.823917 10 1 0 0.405814 1.185859 -1.838866 11 6 0 0.432942 -0.777166 -0.824169 12 1 0 0.405878 -1.185230 -1.839253 13 6 0 -0.694377 -0.777551 1.435785 14 1 0 -1.540561 -1.168748 2.009301 15 1 0 0.215235 -1.177150 1.895854 16 6 0 -0.694401 0.777058 1.436045 17 1 0 -1.540598 1.168037 2.009689 18 1 0 0.215197 1.176530 1.896255 19 8 0 1.690864 -1.144849 -0.256795 20 8 0 1.690837 1.145007 -0.256456 21 6 0 2.296157 0.000004 0.306835 22 1 0 2.176621 -0.000164 1.403083 23 1 0 3.364421 0.000057 0.057474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 C 1.339522 2.144553 0.000000 4 H 2.144553 2.551503 1.086881 0.000000 5 C 2.401147 3.437673 1.514672 2.281570 0.000000 6 H 3.342656 4.300414 2.184569 2.510182 1.094072 7 C 1.514671 2.281569 2.401146 3.437672 2.591427 8 H 2.184569 2.510182 3.342655 4.300413 3.685148 9 C 2.847066 3.854227 2.454245 3.299760 1.551149 10 H 3.267078 4.129138 2.738191 3.316619 2.175865 11 C 2.454249 3.299766 2.847069 3.854231 2.536686 12 H 2.738212 3.316644 3.267101 4.129163 3.298324 13 C 2.483791 3.324651 2.872568 3.875550 2.538459 14 H 2.762096 3.337898 3.280144 4.135683 3.282541 15 H 3.433409 4.245896 3.865372 4.902352 3.289634 16 C 2.872568 3.875550 2.483789 3.324650 1.554064 17 H 3.280141 4.135680 2.762091 3.337894 2.172430 18 H 3.865374 4.902354 3.433410 4.245897 2.173090 19 O 3.757372 4.585338 4.145496 5.183423 3.489140 20 O 4.145503 5.183427 3.757375 4.585336 2.498036 21 C 4.468834 5.449646 4.468829 5.449638 3.365381 22 H 4.721056 5.719643 4.721047 5.719627 3.540198 23 H 5.467839 6.414383 5.467836 6.414378 4.354424 6 7 8 9 10 6 H 0.000000 7 C 3.685148 0.000000 8 H 4.778572 1.094072 0.000000 9 C 2.181769 2.536687 3.491280 0.000000 10 H 2.479622 3.298314 4.180778 1.094368 0.000000 11 C 3.491279 1.551149 2.181769 1.554632 2.209936 12 H 4.180789 2.175871 2.479624 2.209934 2.371090 13 C 3.499339 1.554065 2.194667 2.965656 3.973505 14 H 4.173365 2.172433 2.500096 3.963518 4.913343 15 H 4.190688 2.173087 2.512894 3.356347 4.423604 16 C 2.194666 2.538459 3.499339 2.525523 3.478884 17 H 2.500094 3.282539 4.173364 3.475143 4.312797 18 H 2.512897 3.289638 4.190691 2.757896 3.739994 19 O 4.338061 2.498027 2.806526 2.366297 3.096208 20 O 2.806530 3.489157 4.338077 1.428100 2.038866 21 C 3.939669 3.365395 3.939689 2.314027 3.095752 22 H 4.095339 3.540224 4.095379 2.933386 3.879774 23 H 4.816289 4.354433 4.816302 3.158314 3.708853 11 12 13 14 15 11 C 0.000000 12 H 1.094369 0.000000 13 C 2.525518 3.478884 0.000000 14 H 3.475141 4.312802 1.094524 0.000000 15 H 2.757882 3.739978 1.094869 1.759477 0.000000 16 C 2.965651 3.973508 1.554609 2.197901 2.204040 17 H 3.963513 4.913348 2.197902 2.336786 2.931862 18 H 3.356345 4.423606 2.204040 2.931859 2.353681 19 O 1.428101 2.038870 2.947730 3.946881 2.610062 20 O 2.366295 3.096187 3.499879 4.574828 3.493173 21 C 2.314030 3.095743 3.289744 4.357152 2.870699 22 H 2.933394 3.879775 2.974563 3.943415 2.339904 23 H 3.158313 3.708835 4.356404 5.406901 3.831818 16 17 18 19 20 16 C 0.000000 17 H 1.094524 0.000000 18 H 1.094869 1.759476 0.000000 19 O 3.499847 4.574795 3.493140 0.000000 20 O 2.947763 3.946913 2.610110 2.289856 0.000000 21 C 3.289736 4.357144 2.870691 1.412355 1.412353 22 H 2.974546 3.943397 2.339874 2.073996 2.073999 23 H 4.356400 5.406897 3.831817 2.051918 2.051913 21 22 23 21 C 0.000000 22 H 1.102746 0.000000 23 H 1.096982 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018641 0.669739 -0.669556 2 1 0 2.823900 1.275716 -1.076571 3 6 0 2.018634 -0.669783 -0.669526 4 1 0 2.823886 -1.275787 -1.076516 5 6 0 0.797430 -1.295715 -0.028355 6 1 0 0.821578 -2.389289 -0.050899 7 6 0 0.797445 1.295712 -0.028411 8 1 0 0.821604 2.389283 -0.051001 9 6 0 -0.428309 -0.777328 -0.825161 10 1 0 -0.402352 -1.185575 -1.840199 11 6 0 -0.428306 0.777303 -0.825186 12 1 0 -0.402368 1.185515 -1.840239 13 6 0 0.701538 0.777335 1.433508 14 1 0 1.548370 1.168430 2.006135 15 1 0 -0.207552 1.176885 1.894651 16 6 0 0.701530 -0.777275 1.433541 17 1 0 1.548360 -1.168355 2.006182 18 1 0 -0.207561 -1.176796 1.894708 19 8 0 -1.685586 1.144928 -0.256353 20 8 0 -1.685605 -1.144928 -0.256348 21 6 0 -2.290272 0.000005 0.307786 22 1 0 -2.169511 0.000011 1.403900 23 1 0 -3.358814 0.000010 0.059619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115037 1.1809881 1.0821772 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 676.8653101529 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879988 A.U. after 1 cycles NFock= 1 Conv=0.32D-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. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.03D-13 6.06D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11225 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24409 2.26305 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82173 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15594 4.01866 4.17455 4.21397 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978395 0.366283 0.654521 -0.047069 -0.051474 0.006776 2 H 0.366283 0.592960 -0.047069 -0.006582 0.005506 -0.000131 3 C 0.654521 -0.047069 4.978400 0.366283 0.345814 -0.035311 4 H -0.047069 -0.006582 0.366283 0.592959 -0.041981 -0.005881 5 C -0.051474 0.005506 0.345814 -0.041981 5.070553 0.370090 6 H 0.006776 -0.000131 -0.035311 -0.005881 0.370090 0.610101 7 C 0.345816 -0.041981 -0.051474 0.005506 0.009580 -0.000011 8 H -0.035311 -0.005881 0.006776 -0.000131 -0.000011 0.000000 9 C -0.017402 0.000008 -0.033692 0.002220 0.347113 -0.036973 10 H 0.001584 0.000010 0.002431 0.000333 -0.063394 -0.004994 11 C -0.033692 0.002220 -0.017402 0.000008 -0.048203 0.005517 12 H 0.002431 0.000333 0.001584 0.000010 0.003266 -0.000168 13 C -0.025715 0.003483 -0.033367 -0.000176 -0.039855 0.005162 14 H -0.004798 0.000493 0.002125 -0.000003 0.001613 -0.000145 15 H 0.005132 -0.000181 0.000880 0.000019 0.001503 -0.000134 16 C -0.033367 -0.000176 -0.025714 0.003483 0.345633 -0.040577 17 H 0.002125 -0.000003 -0.004798 0.000493 -0.030500 -0.002393 18 H 0.000880 0.000019 0.005132 -0.000181 -0.033509 -0.001201 19 O 0.002474 -0.000051 0.000846 0.000003 -0.001099 -0.000074 20 O 0.000846 0.000003 0.002474 -0.000051 -0.045175 0.000839 21 C -0.000127 0.000001 -0.000127 0.000001 0.001075 -0.000360 22 H -0.000110 0.000000 -0.000110 0.000000 0.002675 0.000073 23 H 0.000015 0.000000 0.000015 0.000000 -0.000426 -0.000002 7 8 9 10 11 12 1 C 0.345816 -0.035311 -0.017402 0.001584 -0.033692 0.002431 2 H -0.041981 -0.005881 0.000008 0.000010 0.002220 0.000333 3 C -0.051474 0.006776 -0.033692 0.002431 -0.017402 0.001584 4 H 0.005506 -0.000131 0.002220 0.000333 0.000008 0.000010 5 C 0.009580 -0.000011 0.347113 -0.063394 -0.048203 0.003266 6 H -0.000011 0.000000 -0.036973 -0.004994 0.005517 -0.000168 7 C 5.070549 0.370090 -0.048202 0.003266 0.347114 -0.063393 8 H 0.370090 0.610101 0.005516 -0.000168 -0.036973 -0.004994 9 C -0.048202 0.005516 4.895963 0.375350 0.330848 -0.036496 10 H 0.003266 -0.000168 0.375350 0.615006 -0.036496 -0.006017 11 C 0.347114 -0.036973 0.330848 -0.036496 4.895966 0.375349 12 H -0.063393 -0.004994 -0.036496 -0.006017 0.375349 0.615007 13 C 0.345633 -0.040577 -0.024580 0.000110 -0.025786 0.006120 14 H -0.030500 -0.002393 0.000201 0.000008 0.004510 -0.000159 15 H -0.033509 -0.001201 0.002526 -0.000040 -0.009894 0.000255 16 C -0.039855 0.005162 -0.025785 0.006121 -0.024580 0.000110 17 H 0.001613 -0.000145 0.004510 -0.000159 0.000201 0.000008 18 H 0.001503 -0.000134 -0.009894 0.000255 0.002526 -0.000040 19 O -0.045176 0.000839 -0.032039 0.002697 0.227050 -0.042461 20 O -0.001098 -0.000074 0.227051 -0.042461 -0.032039 0.002697 21 C 0.001076 -0.000360 -0.057772 0.005694 -0.057772 0.005694 22 H 0.002675 0.000073 0.002011 -0.000609 0.002012 -0.000609 23 H -0.000426 -0.000002 0.002831 0.000248 0.002830 0.000248 13 14 15 16 17 18 1 C -0.025715 -0.004798 0.005132 -0.033367 0.002125 0.000880 2 H 0.003483 0.000493 -0.000181 -0.000176 -0.000003 0.000019 3 C -0.033367 0.002125 0.000880 -0.025714 -0.004798 0.005132 4 H -0.000176 -0.000003 0.000019 0.003483 0.000493 -0.000181 5 C -0.039855 0.001613 0.001503 0.345633 -0.030500 -0.033509 6 H 0.005162 -0.000145 -0.000134 -0.040577 -0.002393 -0.001201 7 C 0.345633 -0.030500 -0.033509 -0.039855 0.001613 0.001503 8 H -0.040577 -0.002393 -0.001201 0.005162 -0.000145 -0.000134 9 C -0.024580 0.000201 0.002526 -0.025785 0.004510 -0.009894 10 H 0.000110 0.000008 -0.000040 0.006121 -0.000159 0.000255 11 C -0.025786 0.004510 -0.009894 -0.024580 0.000201 0.002526 12 H 0.006120 -0.000159 0.000255 0.000110 0.000008 -0.000040 13 C 5.086301 0.368588 0.362107 0.357692 -0.030335 -0.032809 14 H 0.368588 0.591210 -0.035696 -0.030335 -0.010652 0.004162 15 H 0.362107 -0.035696 0.587263 -0.032809 0.004162 -0.009996 16 C 0.357692 -0.030335 -0.032809 5.086300 0.368588 0.362107 17 H -0.030335 -0.010652 0.004162 0.368588 0.591210 -0.035696 18 H -0.032809 0.004162 -0.009996 0.362107 -0.035696 0.587265 19 O -0.001633 0.000158 0.009462 0.000883 -0.000019 -0.000389 20 O 0.000883 -0.000019 -0.000389 -0.001633 0.000158 0.009461 21 C 0.000601 0.000015 -0.000480 0.000601 0.000015 -0.000480 22 H -0.001134 0.000022 0.000190 -0.001134 0.000022 0.000190 23 H 0.000148 -0.000002 0.000119 0.000148 -0.000002 0.000119 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 2 H -0.000051 0.000003 0.000001 0.000000 0.000000 3 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 4 H 0.000003 -0.000051 0.000001 0.000000 0.000000 5 C -0.001099 -0.045175 0.001075 0.002675 -0.000426 6 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 7 C -0.045176 -0.001098 0.001076 0.002675 -0.000426 8 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 9 C -0.032039 0.227051 -0.057772 0.002011 0.002831 10 H 0.002697 -0.042461 0.005694 -0.000609 0.000248 11 C 0.227050 -0.032039 -0.057772 0.002012 0.002830 12 H -0.042461 0.002697 0.005694 -0.000609 0.000248 13 C -0.001633 0.000883 0.000601 -0.001134 0.000148 14 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 15 H 0.009462 -0.000389 -0.000480 0.000190 0.000119 16 C 0.000883 -0.001633 0.000601 -0.001134 0.000148 17 H -0.000019 0.000158 0.000015 0.000022 -0.000002 18 H -0.000389 0.009461 -0.000480 0.000190 0.000119 19 O 8.257475 -0.048510 0.264208 -0.053408 -0.033598 20 O -0.048510 8.257470 0.264209 -0.053407 -0.033599 21 C 0.264208 0.264209 4.641966 0.352788 0.373223 22 H -0.053408 -0.053407 0.352788 0.701787 -0.073479 23 H -0.033598 -0.033599 0.373223 -0.073479 0.617878 Mulliken charges: 1 1 C -0.118213 2 H 0.130735 3 C -0.118215 4 H 0.130735 5 C -0.148797 6 H 0.129801 7 C -0.148797 8 H 0.129801 9 C 0.126687 10 H 0.141226 11 C 0.126686 12 H 0.141226 13 C -0.280860 14 H 0.141596 15 H 0.150712 16 C -0.280860 17 H 0.141596 18 H 0.150710 19 O -0.507638 20 O -0.507636 21 C 0.206311 22 H 0.119480 23 H 0.143713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012522 3 C 0.012520 5 C -0.018996 7 C -0.018996 9 C 0.267913 11 C 0.267912 13 C 0.011448 16 C 0.011446 19 O -0.507638 20 O -0.507636 21 C 0.469504 APT charges: 1 1 C -0.029106 2 H 0.006839 3 C -0.029108 4 H 0.006839 5 C 0.045596 6 H -0.046242 7 C 0.045597 8 H -0.046242 9 C 0.439902 10 H -0.066546 11 C 0.439899 12 H -0.066548 13 C 0.072400 14 H -0.039032 15 H -0.023015 16 C 0.072401 17 H -0.039032 18 H -0.023017 19 O -0.690641 20 O -0.690641 21 C 0.841388 22 H -0.105719 23 H -0.075973 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022267 3 C -0.022268 5 C -0.000646 7 C -0.000645 9 C 0.373356 11 C 0.373351 13 C 0.010354 16 C 0.010352 19 O -0.690641 20 O -0.690641 21 C 0.659696 Electronic spatial extent (au): = 1323.8339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1071 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4600 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= -2.2501 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4210 YY= -1.7994 ZZ= 1.3784 XY= 0.0000 XZ= -2.2501 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0224 YYY= -0.0002 ZZZ= -2.8514 XYY= 8.7965 XXY= 0.0002 XXZ= 1.5955 XZZ= -5.9705 YZZ= 0.0001 YYZ= -2.2180 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6915 YYYY= -446.1377 ZZZZ= -383.2146 XXXY= -0.0006 XXXZ= -18.3479 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 7.7477 ZZZY= -0.0002 XXYY= -234.1620 XXZZ= -209.6007 YYZZ= -135.8002 XXYZ= -0.0001 YYXZ= -4.0966 ZZXY= 0.0002 N-N= 6.768653101529D+02 E-N=-2.518922827886D+03 KE= 4.960157465377D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.986 Approx polarizability: 131.482 0.000 142.569 -10.746 -0.001 114.203 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 --- -9.1073 -1.7619 -0.0005 -0.0004 0.0005 6.7295 Low frequencies --- 109.3071 159.6467 236.6386 Diagonal vibrational polarizability: 12.0932835 3.4688199 9.7920183 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 -- 109.3052 159.6447 236.6379 Red. masses -- 5.2675 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8245 4.4608 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 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 3 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 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 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 10 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 11 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 12 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 13 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 14 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 15 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 16 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 17 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 18 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 19 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 20 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 23 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 4 5 6 A A A Frequencies -- 250.3961 349.9557 366.8626 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3643 0.0508 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 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 3 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 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 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 10 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 11 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 12 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 13 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 14 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 15 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 16 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 17 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 18 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 19 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 20 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 21 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 23 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2793 489.1169 584.4423 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9178 0.3601 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 1 0.26 -0.01 0.41 0.13 0.04 -0.16 -0.13 0.04 0.35 3 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 0.09 -0.13 -0.18 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 -0.09 -0.09 -0.04 -0.02 0.00 0.11 0.09 -0.03 0.00 10 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 0.10 -0.04 0.00 11 6 0.09 -0.09 0.04 -0.02 0.00 0.11 -0.09 -0.03 0.00 12 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 -0.10 -0.04 0.00 13 6 0.03 0.16 0.09 -0.04 0.00 -0.01 -0.03 0.09 0.03 14 1 0.02 0.09 0.15 -0.23 0.03 0.24 0.14 0.10 -0.23 15 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 0.10 0.10 0.28 16 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 0.03 0.09 -0.03 17 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 -0.14 0.10 0.23 18 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 -0.10 0.10 -0.28 19 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 -0.06 0.10 0.05 20 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 0.06 0.10 -0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 0.06 0.00 22 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 0.02 0.00 23 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 -0.04 0.00 10 11 12 A A A Frequencies -- 621.1105 638.8538 717.0280 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0470 37.2628 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 1 -0.31 0.02 -0.33 -0.03 0.19 -0.13 0.30 0.02 0.60 3 6 0.16 -0.06 0.14 0.14 0.01 -0.07 -0.04 0.00 -0.12 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 -0.05 -0.05 -0.12 -0.10 0.05 -0.21 0.02 0.01 0.06 10 1 -0.20 0.07 -0.17 -0.10 -0.19 -0.12 0.05 0.06 0.04 11 6 0.05 -0.05 0.12 -0.10 -0.05 -0.21 0.02 -0.01 0.06 12 1 0.20 0.07 0.17 -0.10 0.19 -0.12 0.05 -0.06 0.04 13 6 -0.01 0.11 0.14 -0.01 -0.05 0.22 -0.01 -0.01 0.05 14 1 -0.07 0.09 0.24 0.07 0.07 0.04 -0.06 0.05 0.09 15 1 -0.07 0.04 0.08 0.04 0.09 0.21 -0.05 -0.01 -0.04 16 6 0.01 0.11 -0.14 -0.01 0.05 0.22 -0.01 0.01 0.05 17 1 0.07 0.09 -0.24 0.07 -0.07 0.04 -0.06 -0.05 0.09 18 1 0.07 0.04 -0.08 0.04 -0.09 0.21 -0.05 0.01 -0.04 19 8 0.04 -0.02 -0.02 0.02 0.00 0.03 0.01 0.01 -0.01 20 8 -0.04 -0.02 0.02 0.02 0.00 0.03 0.01 -0.01 -0.01 21 6 0.00 0.05 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 22 1 0.00 0.04 0.00 -0.03 0.00 0.01 0.04 0.00 -0.02 23 1 0.00 0.11 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 743.9973 793.4601 797.3699 Red. masses -- 9.8950 5.1447 3.9113 Frc consts -- 3.2271 1.9084 1.4652 IR Inten -- 0.2185 5.1105 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 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 3 6 0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 4 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 -0.16 -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 -0.12 -0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 10 1 -0.03 -0.05 -0.05 0.00 0.16 0.18 0.17 0.25 0.13 11 6 -0.12 0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 12 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 13 6 0.00 0.01 0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 14 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 15 1 -0.01 0.02 0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 16 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 17 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 18 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 19 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 20 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 21 6 0.18 0.00 -0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 22 1 0.44 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 -0.05 23 1 0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7665 835.2449 870.3127 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4245 4.5310 7.1575 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 1 0.07 0.01 -0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 3 6 0.06 -0.01 -0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 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 0.02 0.00 0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 10 1 -0.01 0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 11 6 0.02 0.00 0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 12 1 -0.01 -0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 13 6 -0.10 0.05 0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 14 1 0.23 -0.28 -0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 15 1 0.19 0.34 0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 16 6 -0.10 -0.05 0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 17 1 0.23 0.28 -0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 18 1 0.19 -0.34 0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 19 8 -0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 20 8 -0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 23 1 0.00 0.00 -0.01 0.00 -0.10 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4172 962.5329 964.1260 Red. masses -- 2.2594 2.4479 1.3995 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9638 0.2372 0.0042 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 1 0.35 -0.22 0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 3 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 -0.09 0.00 -0.07 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 0.01 0.00 -0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.02 10 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 11 6 -0.01 0.00 0.12 -0.02 0.01 0.01 0.02 0.01 0.02 12 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 13 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 14 1 0.04 0.00 -0.17 -0.09 0.07 0.04 0.05 0.02 -0.15 15 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 16 6 0.05 -0.01 0.02 0.01 0.08 -0.01 0.04 0.01 0.02 17 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 -0.05 0.02 0.15 18 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 19 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 20 8 0.01 -0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 21 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 0.07 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 23 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5893 999.4936 1025.1724 Red. masses -- 2.7317 4.8964 4.5445 Frc consts -- 1.5698 2.8820 2.8140 IR Inten -- 37.0465 16.5832 10.8215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 2 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 3 6 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -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 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 10 1 0.27 -0.01 -0.06 0.34 0.06 -0.10 -0.30 -0.20 -0.07 11 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 12 1 -0.27 -0.01 0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 13 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 14 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 15 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 16 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 17 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 18 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 19 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 20 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 21 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 23 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8068 1052.1498 1066.6705 Red. masses -- 2.4747 2.1470 3.1893 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0643 1.0824 11.8180 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 1 -0.06 0.20 0.06 0.10 -0.18 -0.05 0.09 -0.17 -0.10 3 6 0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 -0.02 -0.02 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 -0.04 -0.04 0.00 -0.02 0.06 0.54 -0.35 0.01 -0.01 9 6 0.05 -0.10 0.01 0.07 -0.05 0.07 0.16 0.05 -0.07 10 1 0.12 -0.41 0.13 0.09 -0.17 0.12 -0.02 0.05 -0.06 11 6 0.05 0.10 0.01 -0.07 -0.05 -0.07 -0.16 0.05 0.07 12 1 0.12 0.41 0.13 -0.09 -0.17 -0.12 0.02 0.05 0.06 13 6 0.01 0.18 -0.06 0.02 0.02 -0.07 0.12 0.00 0.01 14 1 -0.01 0.36 -0.14 -0.01 0.12 -0.09 -0.12 0.06 0.33 15 1 -0.03 0.15 -0.10 0.02 0.11 -0.14 -0.07 -0.08 -0.30 16 6 0.01 -0.18 -0.06 -0.02 0.02 0.07 -0.12 0.00 -0.01 17 1 -0.01 -0.36 -0.14 0.01 0.12 0.09 0.12 0.06 -0.33 18 1 -0.03 -0.15 -0.10 -0.02 0.11 0.14 0.07 -0.08 0.30 19 8 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 0.05 -0.07 20 8 -0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 0.05 0.07 21 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 22 1 -0.04 0.00 0.01 0.00 0.07 0.00 0.00 0.10 0.00 23 1 0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 0.06 0.00 28 29 30 A A A Frequencies -- 1092.5887 1117.5025 1138.1664 Red. masses -- 2.8446 2.7902 2.1712 Frc consts -- 2.0007 2.0530 1.6572 IR Inten -- 24.3494 12.6012 130.2858 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 1 0.18 -0.17 0.05 -0.03 0.08 0.01 0.13 -0.27 -0.08 3 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 -0.02 0.01 0.01 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 -0.11 0.13 -0.06 0.15 -0.04 -0.12 0.08 0.04 -0.02 10 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 0.02 -0.27 0.11 11 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 0.08 -0.04 -0.02 12 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 0.02 0.27 0.11 13 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 0.01 14 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 0.02 -0.14 0.07 15 1 0.04 0.34 -0.21 0.07 0.09 0.27 0.01 0.06 -0.06 16 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 0.02 0.01 17 1 0.02 0.11 0.08 -0.10 -0.12 0.27 0.02 0.14 0.07 18 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 0.01 -0.06 -0.06 19 8 0.04 0.02 0.00 0.07 0.04 -0.05 -0.09 -0.03 0.09 20 8 0.04 -0.02 0.00 -0.07 0.04 0.05 -0.09 0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 -0.19 22 1 0.10 0.00 -0.03 0.00 0.11 0.00 0.40 0.00 -0.21 23 1 -0.03 0.00 0.07 0.00 0.04 0.00 -0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0869 1169.3507 1191.2081 Red. masses -- 1.2973 1.0812 2.0010 Frc consts -- 1.0198 0.8711 1.6730 IR Inten -- 26.5191 8.3640 110.9940 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 1 -0.22 0.43 0.14 0.16 -0.30 -0.08 0.05 -0.10 -0.04 3 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 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 0.02 0.04 -0.03 0.02 -0.01 0.00 -0.05 -0.05 0.03 10 1 -0.04 0.23 -0.11 -0.07 0.23 -0.10 0.07 -0.18 0.08 11 6 0.02 -0.04 -0.03 0.02 0.01 0.00 -0.05 0.05 0.03 12 1 -0.04 -0.23 -0.11 -0.07 -0.23 -0.10 0.07 0.18 0.08 13 6 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.05 -0.04 0.01 0.34 -0.25 -0.01 -0.04 0.04 15 1 -0.01 -0.11 0.08 -0.01 0.01 0.02 0.00 -0.04 0.04 16 6 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 17 1 0.00 -0.05 -0.04 0.01 -0.34 -0.25 -0.01 0.04 0.04 18 1 -0.01 0.11 0.08 -0.01 -0.01 0.02 0.00 0.04 0.04 19 8 -0.02 -0.01 0.04 -0.01 -0.01 0.01 0.11 0.00 -0.02 20 8 -0.02 0.01 0.04 -0.01 0.01 0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 -0.01 0.00 -0.03 -0.21 0.00 -0.04 22 1 0.29 0.00 -0.12 0.09 0.00 -0.04 0.49 0.00 -0.13 23 1 -0.11 0.00 0.26 -0.04 0.00 0.09 -0.36 0.00 0.62 34 35 36 A A A Frequencies -- 1208.3852 1219.2567 1268.6856 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3828 0.0096 0.1984 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 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 3 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 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 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 10 1 -0.06 0.05 -0.02 0.02 -0.07 0.03 -0.05 -0.15 0.03 11 6 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 12 1 -0.06 -0.05 -0.02 -0.02 -0.07 -0.03 0.05 -0.15 -0.03 13 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 14 1 0.01 -0.02 0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 15 1 0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 16 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 17 1 0.01 0.02 0.05 -0.01 0.01 0.01 0.04 0.39 0.10 18 1 0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 19 8 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 21 6 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 0.01 0.00 23 1 -0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.03 0.00 37 38 39 A A A Frequencies -- 1289.1728 1303.4477 1326.1219 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0145 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.00 2 1 -0.08 0.14 0.07 -0.04 0.04 0.02 -0.11 0.13 0.05 3 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 0.02 -0.03 0.00 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 -0.02 0.06 0.02 -0.05 0.02 -0.06 -0.01 -0.03 0.02 10 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 0.33 0.26 -0.09 11 6 -0.02 -0.06 0.02 0.05 0.02 0.06 0.01 -0.03 -0.02 12 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 -0.33 0.26 0.09 13 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 0.01 0.01 0.01 14 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 0.21 -0.11 15 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 -0.01 -0.23 0.15 16 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 -0.01 0.01 -0.01 17 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 0.21 0.11 18 1 0.00 0.10 0.15 0.02 0.27 0.17 0.01 -0.23 -0.15 19 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 20 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 40 41 42 A A A Frequencies -- 1338.2100 1348.1794 1372.8865 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3683 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 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 0.03 -0.03 -0.03 3 6 0.02 0.04 -0.01 0.03 0.02 -0.01 0.02 0.01 -0.01 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 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 0.12 0.00 10 1 0.13 0.43 -0.17 0.07 -0.14 0.06 -0.06 -0.34 0.19 11 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 -0.12 0.00 12 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 -0.06 0.34 0.19 13 6 0.00 -0.02 0.03 0.00 -0.07 0.06 0.01 -0.05 0.02 14 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 0.08 -0.06 15 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 0.01 0.19 -0.20 16 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 0.01 0.05 0.02 17 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 -0.08 -0.06 18 1 0.01 0.15 0.12 0.00 0.18 0.17 0.01 -0.19 -0.20 19 8 0.02 0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 20 8 -0.02 0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 0.07 0.00 0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 0.05 0.00 0.02 0.00 -0.04 43 44 45 A A A Frequencies -- 1379.6300 1394.4736 1397.2943 Red. masses -- 1.2491 1.4868 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2743 0.2830 1.3807 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 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 3 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 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 0.08 -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 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 10 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 11 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 12 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 13 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 14 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 15 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 16 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 17 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 18 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 19 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 20 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.5434 1458.0939 1523.1320 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5754 9.2594 1.1220 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 1 -0.20 0.42 0.11 0.01 -0.02 0.00 -0.01 0.01 0.00 3 6 -0.08 -0.06 0.04 0.01 0.00 -0.01 0.00 0.00 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 0.05 -0.04 0.03 0.05 0.02 -0.01 0.00 0.00 0.00 10 1 -0.35 0.20 -0.07 -0.18 -0.08 0.03 -0.01 0.00 0.00 11 6 -0.05 -0.04 -0.03 -0.05 0.02 0.01 0.00 0.00 0.00 12 1 0.35 0.20 0.07 0.18 -0.08 -0.03 0.01 0.00 0.00 13 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 14 1 0.01 0.16 -0.11 0.00 0.01 -0.01 0.32 -0.24 -0.28 15 1 0.01 0.16 -0.11 0.00 0.01 0.00 -0.29 -0.27 -0.32 16 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 17 1 -0.01 0.16 0.11 0.00 0.01 0.01 -0.32 -0.24 0.28 18 1 -0.01 0.16 0.11 0.00 0.01 0.00 0.29 -0.27 0.32 19 8 0.00 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 0.01 0.00 23 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9171 1590.5905 1688.6073 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4809 4.9308 1.0688 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 3 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 12 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 13 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 14 1 -0.32 0.24 0.27 -0.05 0.03 0.04 -0.04 0.00 0.05 15 1 0.29 0.26 0.31 0.05 0.05 0.04 0.04 0.01 0.06 16 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 17 1 -0.32 -0.24 0.27 -0.05 -0.03 0.04 -0.04 0.00 0.05 18 1 0.29 -0.26 0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 23 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.4045 3066.3934 3068.2670 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0788 IR Inten -- 101.8188 16.5039 90.0529 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 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 0.00 0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 0.04 0.10 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 12 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 -0.04 0.10 13 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 -0.02 -0.01 -0.01 15 1 -0.01 0.00 0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.40 -0.17 0.26 -0.02 0.01 -0.01 18 1 -0.01 0.00 0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 23 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 55 56 57 A A A Frequencies -- 3073.4956 3076.0748 3087.0960 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7474 33.7072 75.0256 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 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 -0.01 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 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 10 1 -0.01 0.26 0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 11 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 12 1 0.01 0.26 -0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 13 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 14 1 -0.06 -0.03 -0.04 0.38 0.16 0.24 0.09 0.04 0.06 15 1 0.06 -0.02 -0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 16 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 17 1 0.06 -0.03 0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 18 1 -0.06 -0.02 0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8762 3099.6184 3100.3891 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2333 0.1995 5.4799 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 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 12 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 13 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 14 1 0.05 0.02 0.03 0.37 0.17 0.25 -0.09 -0.04 -0.06 15 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 16 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 17 1 -0.05 0.02 -0.03 -0.37 0.17 -0.26 -0.09 0.04 -0.06 18 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 61 62 63 A A A Frequencies -- 3119.0318 3183.2196 3205.5102 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4636 8.3749 31.6061 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 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 3 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.209981528.162111667.69475 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01150 1.18099 1.08218 Zero-point vibrational energy 525834.4 (Joules/Mol) 125.67744 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.27 229.69 340.47 360.26 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.44 1141.61 1147.24 1198.16 1201.73 1252.18 1370.31 1384.87 1387.16 1420.92 1438.05 1474.99 1481.66 1513.81 1534.70 1571.99 1607.83 1637.57 1661.91 1682.43 1713.88 1738.59 1754.24 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.39 2029.45 2097.87 2191.44 2217.03 2288.50 2429.53 4291.01 4411.85 4414.55 4422.07 4425.78 4441.64 4454.27 4459.65 4460.76 4487.59 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= 0.167559 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= -500.417321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.786 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 17.603 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.554 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 0.848269D-77 -77.071466 -177.463609 Total V=0 0.112365D+16 15.050629 34.655355 Vib (Bot) 0.212578D-90 -90.672482 -208.781105 Vib (Bot) 1 0.187404D+01 0.272778 0.628094 Vib (Bot) 2 0.126649D+01 0.102600 0.236246 Vib (Bot) 3 0.829873D+00 -0.080988 -0.186482 Vib (Bot) 4 0.779306D+00 -0.108292 -0.249352 Vib (Bot) 5 0.527224D+00 -0.278005 -0.640130 Vib (Bot) 6 0.497319D+00 -0.303365 -0.698523 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799543 Vib (Bot) 8 0.339252D+00 -0.469478 -1.081013 Vib (Bot) 9 0.259570D+00 -0.585746 -1.348729 Vib (V=0) 0.281588D+02 1.449614 3.337859 Vib (V=0) 1 0.243959D+01 0.387317 0.891830 Vib (V=0) 2 0.186161D+01 0.269889 0.621442 Vib (V=0) 3 0.146886D+01 0.166980 0.384487 Vib (V=0) 4 0.142591D+01 0.154093 0.354813 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120521D+01 0.081064 0.186657 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099147 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733436 13.201725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069362 -0.000046086 0.000038282 2 1 0.000000719 -0.000008765 -0.000004514 3 6 0.000069471 0.000046292 0.000038293 4 1 0.000000698 0.000008770 -0.000004442 5 6 -0.000071667 -0.000032832 -0.000026280 6 1 0.000000263 -0.000013093 0.000003686 7 6 -0.000071512 0.000033068 -0.000025990 8 1 0.000000264 0.000013057 0.000003681 9 6 0.000052453 0.000087738 -0.000020221 10 1 0.000019444 -0.000013977 0.000027254 11 6 0.000052612 -0.000087969 -0.000019737 12 1 0.000019232 0.000013657 0.000027513 13 6 -0.000002800 0.000059208 0.000021031 14 1 0.000010176 -0.000010898 0.000020373 15 1 -0.000043164 -0.000008811 -0.000009706 16 6 -0.000002659 -0.000059231 0.000021552 17 1 0.000010191 0.000010764 0.000020430 18 1 -0.000043168 0.000008822 -0.000010005 19 8 -0.000071630 -0.000088367 -0.000083872 20 8 -0.000072387 0.000089287 -0.000082903 21 6 0.000226430 -0.000000659 0.000207198 22 1 -0.000059060 0.000000230 -0.000115264 23 1 -0.000093270 -0.000000204 -0.000026359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226430 RMS 0.000057645 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108970 RMS 0.000024662 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 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09558 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32072 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= 71.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051753 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.86231 -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 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R8 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R11 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R12 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R13 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R14 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R15 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R16 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R17 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R18 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R19 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R20 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R21 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.08389 -0.00011 0.00000 -0.00043 -0.00043 2.08345 R25 2.07300 -0.00008 0.00000 -0.00037 -0.00037 2.07262 A1 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 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 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A8 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A9 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A10 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A11 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A12 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A13 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A14 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A15 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A16 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A17 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A18 1.89965 0.00004 0.00000 0.00029 0.00029 1.89995 A19 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A20 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A21 1.98786 0.00001 0.00000 0.00039 0.00040 1.98825 A22 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A23 1.86951 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A24 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A25 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A26 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A27 1.98785 0.00001 0.00000 0.00041 0.00041 1.98825 A28 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A29 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A30 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A31 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A32 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A33 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A34 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A35 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A36 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A37 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A38 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A39 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A40 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A41 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A42 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A43 1.90429 -0.00002 0.00000 -0.00028 -0.00028 1.90401 A44 1.90429 -0.00002 0.00000 -0.00028 -0.00028 1.90401 A45 1.89053 0.00000 0.00000 -0.00026 -0.00026 1.89027 A46 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A47 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A48 1.92852 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A49 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A50 1.90873 0.00006 0.00000 0.00085 0.00085 1.90958 D1 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D6 2.12767 -0.00002 0.00000 -0.00042 -0.00042 2.12724 D7 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D8 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D9 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D10 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D11 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D12 1.02903 0.00002 0.00000 0.00024 0.00024 1.02928 D13 -1.00824 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D14 -0.02378 0.00000 0.00000 0.00030 0.00030 -0.02348 D15 -2.12766 0.00002 0.00000 0.00042 0.00042 -2.12724 D16 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D17 1.17197 -0.00001 0.00000 -0.00030 -0.00030 1.17167 D18 -0.97520 0.00000 0.00000 -0.00014 -0.00014 -0.97534 D19 -3.01930 -0.00002 0.00000 -0.00028 -0.00028 -3.01958 D20 -0.96323 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D21 -3.11040 0.00000 0.00000 -0.00008 -0.00008 -3.11048 D22 1.12869 -0.00001 0.00000 -0.00023 -0.00023 1.12847 D23 -3.08304 -0.00001 0.00000 -0.00024 -0.00024 -3.08327 D24 1.05298 -0.00001 0.00000 -0.00008 -0.00008 1.05290 D25 -0.99112 -0.00002 0.00000 -0.00023 -0.00023 -0.99134 D26 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D27 -1.16424 0.00000 0.00000 -0.00014 -0.00014 -1.16438 D28 3.08730 0.00001 0.00000 0.00024 0.00024 3.08754 D29 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D30 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D31 -1.03274 0.00000 0.00000 0.00018 0.00018 -1.03256 D32 -1.05257 -0.00001 0.00000 0.00001 0.00001 -1.05257 D33 3.11003 -0.00001 0.00000 -0.00015 -0.00015 3.10988 D34 1.07839 0.00001 0.00000 0.00023 0.00023 1.07862 D35 0.97519 0.00000 0.00000 0.00016 0.00016 0.97534 D36 -1.17199 0.00001 0.00000 0.00031 0.00031 -1.17167 D37 3.01928 0.00002 0.00000 0.00031 0.00031 3.01958 D38 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D39 0.96321 0.00000 0.00000 0.00025 0.00025 0.96346 D40 -1.12871 0.00001 0.00000 0.00024 0.00024 -1.12847 D41 -1.05299 0.00001 0.00000 0.00010 0.00010 -1.05290 D42 3.08302 0.00001 0.00000 0.00026 0.00026 3.08327 D43 0.99110 0.00002 0.00000 0.00025 0.00025 0.99134 D44 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D45 -3.08730 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D46 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D47 -0.99890 0.00001 0.00000 0.00019 0.00019 -0.99870 D48 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D49 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D50 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D51 -1.07838 -0.00001 0.00000 -0.00024 -0.00024 -1.07862 D52 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.12166 0.00000 0.00000 -0.00017 -0.00017 2.12149 D55 -2.14030 -0.00001 0.00000 -0.00042 -0.00042 -2.14072 D56 -2.12163 0.00000 0.00000 0.00014 0.00014 -2.12149 D57 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D58 2.02124 -0.00001 0.00000 -0.00027 -0.00027 2.02097 D59 2.14034 0.00001 0.00000 0.00038 0.00038 2.14072 D60 -2.02120 0.00001 0.00000 0.00022 0.00022 -2.02097 D61 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D62 1.89042 -0.00001 0.00000 -0.00124 -0.00124 1.88918 D63 -2.27797 0.00000 0.00000 -0.00115 -0.00115 -2.27911 D64 -0.19972 0.00000 0.00000 -0.00129 -0.00129 -0.20101 D65 -1.89046 0.00001 0.00000 0.00128 0.00128 -1.88918 D66 0.19968 0.00000 0.00000 0.00133 0.00133 0.20101 D67 2.27792 0.00000 0.00000 0.00119 0.00119 2.27911 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.09987 0.00001 0.00000 0.00012 0.00012 2.09998 D70 -2.10576 0.00000 0.00000 -0.00004 -0.00004 -2.10580 D71 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07756 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D74 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D75 -2.07757 0.00001 0.00000 0.00017 0.00017 -2.07740 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -0.33352 0.00000 0.00000 -0.00219 -0.00219 -0.33571 D78 1.78124 -0.00004 0.00000 -0.00262 -0.00262 1.77862 D79 -2.40328 0.00002 0.00000 -0.00176 -0.00176 -2.40504 D80 0.33353 -0.00001 0.00000 0.00217 0.00217 0.33571 D81 -1.78122 0.00004 0.00000 0.00260 0.00260 -1.77862 D82 2.40330 -0.00002 0.00000 0.00174 0.00174 2.40504 Item Value Threshold Converged? 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IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 35 minutes 58.4 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 17:17:04 2017.